data_16936 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16936 _Entry.Title ; Solution structure and dynamic analysis of chicken MBD2 methyl binding domain bound to a target methylated DNA sequence ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-05-18 _Entry.Accession_date 2010-05-18 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 David Williams . C. Jr. 16936 2 Joe Scarsdale . N. Jr. 16936 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Virginia Commonwealth University' . 16936 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16936 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 307 16936 '15N chemical shifts' 70 16936 '1H chemical shifts' 582 16936 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2011-09-02 2010-05-18 update author 'update entry citation' 16936 1 . . 2011-06-21 2010-05-18 original author 'original release' 16936 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1IG4 'MBD1 bound to methylated DNA' 16936 PDB 2KY8 'BMRB Entry Tracking System' 16936 PDB 3C2I 'MeCP2 bound to methylated DNA' 16936 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16936 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21531701 _Citation.Full_citation . _Citation.Title 'Solution structure and dynamic analysis of chicken MBD2 methyl binding domain bound to a target-methylated DNA sequence.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic acids research' _Citation.Journal_volume 39 _Citation.Journal_issue 15 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 6741 _Citation.Page_last 6752 _Citation.Year 2011 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 'J. Neel' Scarsdale . . . 16936 1 2 Heather Webb . D. . 16936 1 3 Gordon Ginder . D. . 16936 1 4 David Williams . C. Jr. 16936 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'DNA methylation' 16936 1 MBD2 16936 1 'paramagnetic relaxation enhancement' 16936 1 'structural dynamics' 16936 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16936 _Assembly.ID 1 _Assembly.Name 'MBD2 bound to a methylated DNA' _Assembly.BMRB_code . _Assembly.Number_of_components 5 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 cMBD2 1 $cMBD2 A . yes native no no . . . 16936 1 2 DNA-strand_1 2 $DNA-strand_1 B . yes native no no . . . 16936 1 3 DNA-strand_2 3 $DNA-strand_2 C . yes native no no . . . 16936 1 4 'MANGANESE (II) ION_1' 4 $MN D . no native no no . . . 16936 1 5 'MANGANESE (II) ION_2' 4 $MN E . no native no no . . . 16936 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cMBD2 _Entity.Sf_category entity _Entity.Sf_framecode cMBD2 _Entity.Entry_ID 16936 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name cMBD2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSDKQGRTDCPALPPGWKKE EVIRKSGLSAGKSDVYYFSP SGKKFRSKPQLARYLGNAVD LSCFDFRTGKMM ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 72 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7861.131 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes GB NP_001012403 . . . . . . . . . . . . . . . . 16936 1 2 no PDB 2KY8 . "Solution Structure And Dynamic Analysis Of Chicken Mbd2 Methyl Binding Domain Bound To A Target Methylated Dna Sequence" . . . . . 100.00 72 100.00 100.00 3.44e-44 . . . . 16936 1 3 no GB AAC68872 . "methyl-CpG binding protein MBD2 [Mus musculus]" . . . . . 91.67 414 96.97 96.97 9.64e-36 . . . . 16936 1 4 no GB AAC68874 . "testis specific methyl-CpG binding protein MBD2 [Mus musculus]" . . . . . 91.67 249 96.97 96.97 7.07e-37 . . . . 16936 1 5 no GB AAD50372 . "methyl-CpG binding protein 2 [Mus musculus]" . . . . . 91.67 414 96.97 96.97 9.64e-36 . . . . 16936 1 6 no GB AAD50373 . "testis-specific methyl-CpG binding protein 2 [Mus musculus]" . . . . . 91.67 249 96.97 96.97 7.07e-37 . . . . 16936 1 7 no GB AAH46607 . "Methyl-CpG binding domain protein 2 [Mus musculus]" . . . . . 91.67 414 96.97 96.97 9.64e-36 . . . . 16936 1 8 no REF NP_001012403 . "methyl-CpG-binding domain protein 2 [Gallus gallus]" . . . . . 97.22 257 100.00 100.00 2.87e-42 . . . . 16936 1 9 no REF NP_001108497 . "methyl-CpG-binding domain protein 2 [Rattus norvegicus]" . . . . . 91.67 412 96.97 96.97 8.69e-36 . . . . 16936 1 10 no REF NP_001298000 . "methyl-CpG-binding domain protein 2 isoform 2 [Mus musculus]" . . . . . 91.67 249 96.97 96.97 7.07e-37 . . . . 16936 1 11 no REF NP_034903 . "methyl-CpG-binding domain protein 2 isoform 1 [Mus musculus]" . . . . . 91.67 414 96.97 96.97 9.64e-36 . . . . 16936 1 12 no REF XP_005074763 . "PREDICTED: methyl-CpG-binding domain protein 2 [Mesocricetus auratus]" . . . . . 91.67 374 96.97 96.97 3.89e-36 . . . . 16936 1 13 no SP Q9Z2E1 . "RecName: Full=Methyl-CpG-binding domain protein 2; AltName: Full=Methyl-CpG-binding protein MBD2" . . . . . 91.67 414 96.97 96.97 9.64e-36 . . . . 16936 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 16936 1 2 . SER . 16936 1 3 . ASP . 16936 1 4 . LYS . 16936 1 5 . GLN . 16936 1 6 . GLY . 16936 1 7 . ARG . 16936 1 8 . THR . 16936 1 9 . ASP . 16936 1 10 . CYS . 16936 1 11 . PRO . 16936 1 12 . ALA . 16936 1 13 . LEU . 16936 1 14 . PRO . 16936 1 15 . PRO . 16936 1 16 . GLY . 16936 1 17 . TRP . 16936 1 18 . LYS . 16936 1 19 . LYS . 16936 1 20 . GLU . 16936 1 21 . GLU . 16936 1 22 . VAL . 16936 1 23 . ILE . 16936 1 24 . ARG . 16936 1 25 . LYS . 16936 1 26 . SER . 16936 1 27 . GLY . 16936 1 28 . LEU . 16936 1 29 . SER . 16936 1 30 . ALA . 16936 1 31 . GLY . 16936 1 32 . LYS . 16936 1 33 . SER . 16936 1 34 . ASP . 16936 1 35 . VAL . 16936 1 36 . TYR . 16936 1 37 . TYR . 16936 1 38 . PHE . 16936 1 39 . SER . 16936 1 40 . PRO . 16936 1 41 . SER . 16936 1 42 . GLY . 16936 1 43 . LYS . 16936 1 44 . LYS . 16936 1 45 . PHE . 16936 1 46 . ARG . 16936 1 47 . SER . 16936 1 48 . LYS . 16936 1 49 . PRO . 16936 1 50 . GLN . 16936 1 51 . LEU . 16936 1 52 . ALA . 16936 1 53 . ARG . 16936 1 54 . TYR . 16936 1 55 . LEU . 16936 1 56 . GLY . 16936 1 57 . ASN . 16936 1 58 . ALA . 16936 1 59 . VAL . 16936 1 60 . ASP . 16936 1 61 . LEU . 16936 1 62 . SER . 16936 1 63 . CYS . 16936 1 64 . PHE . 16936 1 65 . ASP . 16936 1 66 . PHE . 16936 1 67 . ARG . 16936 1 68 . THR . 16936 1 69 . GLY . 16936 1 70 . LYS . 16936 1 71 . MET . 16936 1 72 . MET . 16936 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 16936 1 . SER 2 2 16936 1 . ASP 3 3 16936 1 . LYS 4 4 16936 1 . GLN 5 5 16936 1 . GLY 6 6 16936 1 . ARG 7 7 16936 1 . THR 8 8 16936 1 . ASP 9 9 16936 1 . CYS 10 10 16936 1 . PRO 11 11 16936 1 . ALA 12 12 16936 1 . LEU 13 13 16936 1 . PRO 14 14 16936 1 . PRO 15 15 16936 1 . GLY 16 16 16936 1 . TRP 17 17 16936 1 . LYS 18 18 16936 1 . LYS 19 19 16936 1 . GLU 20 20 16936 1 . GLU 21 21 16936 1 . VAL 22 22 16936 1 . ILE 23 23 16936 1 . ARG 24 24 16936 1 . LYS 25 25 16936 1 . SER 26 26 16936 1 . GLY 27 27 16936 1 . LEU 28 28 16936 1 . SER 29 29 16936 1 . ALA 30 30 16936 1 . GLY 31 31 16936 1 . LYS 32 32 16936 1 . SER 33 33 16936 1 . ASP 34 34 16936 1 . VAL 35 35 16936 1 . TYR 36 36 16936 1 . TYR 37 37 16936 1 . PHE 38 38 16936 1 . SER 39 39 16936 1 . PRO 40 40 16936 1 . SER 41 41 16936 1 . GLY 42 42 16936 1 . LYS 43 43 16936 1 . LYS 44 44 16936 1 . PHE 45 45 16936 1 . ARG 46 46 16936 1 . SER 47 47 16936 1 . LYS 48 48 16936 1 . PRO 49 49 16936 1 . GLN 50 50 16936 1 . LEU 51 51 16936 1 . ALA 52 52 16936 1 . ARG 53 53 16936 1 . TYR 54 54 16936 1 . LEU 55 55 16936 1 . GLY 56 56 16936 1 . ASN 57 57 16936 1 . ALA 58 58 16936 1 . VAL 59 59 16936 1 . ASP 60 60 16936 1 . LEU 61 61 16936 1 . SER 62 62 16936 1 . CYS 63 63 16936 1 . PHE 64 64 16936 1 . ASP 65 65 16936 1 . PHE 66 66 16936 1 . ARG 67 67 16936 1 . THR 68 68 16936 1 . GLY 69 69 16936 1 . LYS 70 70 16936 1 . MET 71 71 16936 1 . MET 72 72 16936 1 stop_ save_ save_DNA-strand_1 _Entity.Sf_category entity _Entity.Sf_framecode DNA-strand_1 _Entity.Entry_ID 16936 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name DNA-strand_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code GGAATXGGCXC _Entity.Target_identifier . _Entity.Polymer_author_defined_seq B101-B110 _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 11 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2794.885 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 101 DG . 16936 2 2 102 DG . 16936 2 3 103 DA . 16936 2 4 104 DA . 16936 2 5 105 DT . 16936 2 6 106 5CM . 16936 2 7 107 DG . 16936 2 8 108 DG . 16936 2 9 109 DC . 16936 2 10 110 THY . 16936 2 11 111 DC . 16936 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . DG 1 1 16936 2 . DG 2 2 16936 2 . DA 3 3 16936 2 . DA 4 4 16936 2 . DT 5 5 16936 2 . 5CM 6 6 16936 2 . DG 7 7 16936 2 . DG 8 8 16936 2 . DC 9 9 16936 2 . THY 10 10 16936 2 . DC 11 11 16936 2 stop_ save_ save_DNA-strand_2 _Entity.Sf_category entity _Entity.Sf_framecode DNA-strand_2 _Entity.Entry_ID 16936 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name DNA-strand_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID C _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code GAGCXGATXCC _Entity.Target_identifier . _Entity.Polymer_author_defined_seq C111-C121 _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 11 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3044.045 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 111 DG . 16936 3 2 112 DA . 16936 3 3 113 DG . 16936 3 4 114 DC . 16936 3 5 115 5CM . 16936 3 6 116 DG . 16936 3 7 117 DA . 16936 3 8 118 DT . 16936 3 9 119 THY . 16936 3 10 120 DC . 16936 3 11 121 DC . 16936 3 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . DG 1 1 16936 3 . DA 2 2 16936 3 . DG 3 3 16936 3 . DC 4 4 16936 3 . 5CM 5 5 16936 3 . DG 6 6 16936 3 . DA 7 7 16936 3 . DT 8 8 16936 3 . THY 9 9 16936 3 . DC 10 10 16936 3 . DC 11 11 16936 3 stop_ save_ save_MN _Entity.Sf_category entity _Entity.Sf_framecode MN _Entity.Entry_ID 16936 _Entity.ID 4 _Entity.BMRB_code . _Entity.Name MN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID MN _Entity.Nonpolymer_comp_label $chem_comp_MN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 4 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MN . 16936 4 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 16936 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $cMBD2 . 9031 organism . 'Gallus gallus' chicken . . Eukaryota Metazoa Gallus gallus . . . . . . . . . . . . . . . . . . . . . 16936 1 2 2 $DNA-strand_1 . 9031 organism . 'Gallus gallus' chicken . . Eukaryota Metazoa Gallus gallus . . . . . . . . . . . . . . . . . . . . . 16936 1 3 3 $DNA-strand_2 . 9031 organism . 'Gallus gallus' chicken . . Eukaryota Metazoa Gallus gallus . . . . . . . . . . . . . . . . . . . . . 16936 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 16936 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $cMBD2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET32a . . . . . . 16936 1 2 2 $DNA-strand_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16936 1 3 3 $DNA-strand_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16936 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_THY _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_THY _Chem_comp.Entry_ID 16936 _Chem_comp.ID THY _Chem_comp.Provenance . _Chem_comp.Name 'C2-1-HYDROXY-2-METHYL-BUTYL-THIAMIN DIPHOSPHATE' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code THY _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2004-11-30 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code THY _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C17 H28 N4 O8 P2 S' _Chem_comp.Formula_weight 510.439 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag yes _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Dec 5 11:07:53 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CCC(C)[C-](c1[n+](c(c(s1)CCOP(=O)(O)OP(=O)(O)O)C)Cc2cnc(nc2N)C)O SMILES 'OpenEye OEToolkits' 1.5.0 16936 THY CC[C@H](C)[C-](c1[n+](c(c(s1)CCO[P@](=O)(O)OP(=O)(O)O)C)Cc2cnc(nc2N)C)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16936 THY CC[C@H](C)[C-](O)c1sc(CCO[P@@](O)(=O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N SMILES_CANONICAL CACTVS 3.341 16936 THY CC[CH](C)[C-](O)c1sc(CCO[P](O)(=O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N SMILES CACTVS 3.341 16936 THY InChI=1S/C17H28N4O8P2S/c1-5-10(2)15(22)17-21(9-13-8-19-12(4)20-16(13)18)11(3)14(32-17)6-7-28-31(26,27)29-30(23,24)25/h8,10,22H,5-7,9H2,1-4H3,(H,26,27)(H2,18,19,20)(H2,23,24,25)/t10-/m0/s1 InChI InChI 1.03 16936 THY MZVVOGXJVCPANP-JTQLQIEISA-N InChIKey InChI 1.03 16936 THY O=P(O)(O)OP(=O)(O)OCCc1sc([C-](O)C(C)CC)[n+](c1C)Cc2cnc(nc2N)C SMILES ACDLabs 10.04 16936 THY stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-2-[(2S)-1-hydroxy-2-methyl-butyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16936 THY (2S)-1-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium-2-yl}-1-hydroxy-2-methylbutan-1-ide 'SYSTEMATIC NAME' ACDLabs 10.04 16936 THY stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O2B . O2B . . O . . N 0 . . . . no no . . . . 70.246 . 4.863 . 4.433 . -8.545 0.097 -0.889 1 . 16936 THY PB . PB . . P . . N 0 . . . . no no . . . . 68.811 . 5.037 . 5.145 . -7.197 0.100 -0.009 2 . 16936 THY O3B . O3B . . O . . N 0 . . . . no no . . . . 67.674 . 4.079 . 4.745 . -7.486 -0.589 1.418 3 . 16936 THY O1B . O1B . . O . . N 0 . . . . no no . . . . 68.348 . 6.442 . 5.039 . -6.745 1.494 0.199 4 . 16936 THY O3A . O3A . . O . . N 0 . . . . no no . . . . 69.026 . 4.829 . 6.782 . -6.051 -0.727 -0.781 5 . 16936 THY PA . PA . . P . . S 0 . . . . no no . . . . 68.907 . 3.528 . 7.700 . -4.653 -0.359 -0.070 6 . 16936 THY O1A . O1A . . O . . N 0 . . . . no no . . . . 69.186 . 4.018 . 9.074 . -4.497 -1.217 1.283 7 . 16936 THY O2A . O2A . . O . . N 0 . . . . no no . . . . 67.603 . 2.859 . 7.418 . -4.631 1.085 0.256 8 . 16936 THY O5G . O5G . . O . . N 0 . . . . no no . . . . 70.012 . 2.538 . 7.108 . -3.437 -0.703 -1.067 9 . 16936 THY C5B . C5B . . C . . N 0 . . . . no no . . . . 71.398 . 2.769 . 7.441 . -2.241 -0.248 -0.432 10 . 16936 THY C5A . C5A . . C . . N 0 . . . . no no . . . . 72.224 . 1.831 . 6.541 . -1.040 -0.546 -1.332 11 . 16936 THY C5 . C5 . . C . . N 0 . . . . yes no . . . . 73.719 . 2.110 . 6.704 . 0.221 -0.066 -0.662 12 . 16936 THY C4 . C4 . . C . . N 0 . . . . yes no . . . . 74.745 . 1.304 . 7.221 . 1.030 -0.727 0.163 13 . 16936 THY C4A . C4A . . C . . N 0 . . . . no no . . . . 74.439 . -0.102 . 7.803 . 0.720 -2.154 0.534 14 . 16936 THY S1 . S1 . . S . . N 0 . . . . yes no . . . . 74.442 . 3.554 . 6.149 . 1.010 1.532 -0.776 15 . 16936 THY C2 . C2 . . C . . N 0 . . . . yes no . . . . 76.061 . 3.102 . 6.589 . 2.392 1.203 0.307 16 . 16936 THY C8 . C8 . . C . . N -1 . . . . no no . . . . 77.280 . 3.898 . 6.327 . 3.397 2.009 0.668 17 . 16936 THY O9 . O9 . . O . . N 0 . . . . no no . . . . 78.418 . 3.527 . 6.716 . 3.756 2.106 1.978 18 . 16936 THY C9 . C9 . . C . . S 0 . . . . no no . . . . 77.121 . 5.300 . 5.711 . 4.133 2.809 -0.376 19 . 16936 THY C11 . C11 . . C . . N 0 . . . . no no . . . . 77.058 . 6.271 . 6.907 . 3.152 3.740 -1.091 20 . 16936 THY C10 . C10 . . C . . N 0 . . . . no no . . . . 78.241 . 5.712 . 4.752 . 5.228 3.640 0.296 21 . 16936 THY C12 . C12 . . C . . N 0 . . . . no no . . . . 78.067 . 7.227 . 4.530 . 6.055 4.355 -0.774 22 . 16936 THY N3 . N3 . . N . . N 1 . . . . yes no . . . . 75.995 . 1.861 . 7.158 . 2.145 -0.118 0.671 23 . 16936 THY C35 . C35 . . C . . N 0 . . . . no no . . . . 77.162 . 1.205 . 7.741 . 3.045 -0.831 1.581 24 . 16936 THY C5' . C5' . . C . . N 0 . . . . yes no . . . . 77.123 . 1.409 . 9.318 . 4.012 -1.664 0.779 25 . 16936 THY C6' . C6' . . C . . N 0 . . . . yes no . . . . 76.994 . 0.286 . 10.185 . 3.711 -2.969 0.441 26 . 16936 THY N1' . N1' . . N . . N 0 . . . . yes no . . . . 77.044 . 0.469 . 11.520 . 4.585 -3.672 -0.265 27 . 16936 THY C2' . C2' . . C . . N 0 . . . . yes no . . . . 77.154 . 1.679 . 12.140 . 5.732 -3.145 -0.645 28 . 16936 THY C2A . C2A . . C . . N 0 . . . . no no . . . . 77.183 . 1.820 . 13.671 . 6.694 -3.984 -1.446 29 . 16936 THY N3' . N3' . . N . . N 0 . . . . yes no . . . . 77.269 . 2.825 . 11.378 . 6.060 -1.905 -0.345 30 . 16936 THY C4' . C4' . . C . . N 0 . . . . yes no . . . . 77.262 . 2.681 . 9.965 . 5.233 -1.135 0.356 31 . 16936 THY N4' . N4' . . N . . N 0 . . . . no no . . . . 77.450 . 3.840 . 9.314 . 5.581 0.169 0.670 32 . 16936 THY H2B . H2B . . H . . N 0 . . . . no no . . . . 70.130 . 4.829 . 3.491 . -9.204 0.601 -0.392 33 . 16936 THY H3B . H3B . . H . . N 0 . . . . no no . . . . 67.143 . 3.882 . 5.507 . -7.777 -1.493 1.237 34 . 16936 THY H3A . H3A . . H . . N 0 . . . . no no . . . . 67.137 . 2.717 . 8.233 . . . . 35 . 16936 THY H5B1 . H5B1 . . H . . N 0 . . . . no no . . . . 71.590 . 2.569 . 8.505 . -2.117 -0.762 0.521 36 . 16936 THY H5B2 . H5B2 . . H . . N 0 . . . . no no . . . . 71.669 . 3.819 . 7.255 . -2.307 0.826 -0.259 37 . 16936 THY H5A1 . H5A1 . . H . . N 0 . . . . no no . . . . 71.942 . 2.005 . 5.492 . -1.164 -0.032 -2.285 38 . 16936 THY H5A2 . H5A2 . . H . . N 0 . . . . no no . . . . 72.019 . 0.788 . 6.824 . -0.974 -1.620 -1.505 39 . 16936 THY H4A1 . H4A1 . . H . . N 0 . . . . no no . . . . 73.486 . -0.072 . 8.352 . 1.196 -2.826 -0.180 40 . 16936 THY H4A2 . H4A2 . . H . . N 0 . . . . no no . . . . 75.247 . -0.399 . 8.487 . 1.099 -2.360 1.535 41 . 16936 THY H4A3 . H4A3 . . H . . N 0 . . . . no no . . . . 74.367 . -0.831 . 6.983 . -0.359 -2.308 0.515 42 . 16936 THY H9 . H9 . . H . . N 0 . . . . no no . . . . 78.994 . 3.434 . 5.967 . 3.118 1.582 2.482 43 . 16936 THY HA . HA . . H . . N 0 . . . . no no . . . . 76.217 . 5.313 . 5.085 . 4.585 2.131 -1.101 44 . 16936 THY H111 . H111 . . H . . N 0 . . . . no no . . . . 76.145 . 6.881 . 6.836 . 3.684 4.318 -1.846 45 . 16936 THY H112 . H112 . . H . . N 0 . . . . no no . . . . 77.940 . 6.928 . 6.893 . 2.372 3.147 -1.570 46 . 16936 THY H113 . H113 . . H . . N 0 . . . . no no . . . . 77.043 . 5.697 . 7.845 . 2.700 4.417 -0.367 47 . 16936 THY H101 . H101 . . H . . N 0 . . . . no no . . . . 78.185 . 5.156 . 3.804 . 5.876 2.985 0.878 48 . 16936 THY H102 . H102 . . H . . N 0 . . . . no no . . . . 79.227 . 5.493 . 5.188 . 4.770 4.378 0.955 49 . 16936 THY H121 . H121 . . H . . N 0 . . . . no no . . . . 77.133 . 7.412 . 3.979 . 6.512 3.617 -1.433 50 . 16936 THY H122 . H122 . . H . . N 0 . . . . no no . . . . 78.918 . 7.612 . 3.949 . 5.407 5.010 -1.357 51 . 16936 THY H123 . H123 . . H . . N 0 . . . . no no . . . . 78.026 . 7.738 . 5.503 . 6.834 4.948 -0.295 52 . 16936 THY H351 . H351 . . H . . N 0 . . . . no no . . . . 78.084 . 1.642 . 7.328 . 3.599 -0.111 2.183 53 . 16936 THY H352 . H352 . . H . . N 0 . . . . no no . . . . 77.142 . 0.131 . 7.504 . 2.462 -1.480 2.235 54 . 16936 THY H6' . H6' . . H . . N 0 . . . . no no . . . . 76.857 . -0.704 . 9.776 . 2.774 -3.411 0.748 55 . 16936 THY H2A1 . H2A1 . . H . . N 0 . . . . no no . . . . 76.292 . 2.371 . 14.005 . 6.487 -3.860 -2.509 56 . 16936 THY H2A2 . H2A2 . . H . . N 0 . . . . no no . . . . 78.088 . 2.368 . 13.971 . 7.715 -3.667 -1.235 57 . 16936 THY H2A3 . H2A3 . . H . . N 0 . . . . no no . . . . 77.190 . 0.821 . 14.132 . 6.575 -5.033 -1.173 58 . 16936 THY H4'1 . H4'1 . . H . . N 0 . . . . no no . . . . 78.305 . 3.797 . 8.797 . 6.298 0.609 0.186 59 . 16936 THY H4'2 . H4'2 . . H . . N 0 . . . . no no . . . . 77.497 . 4.590 . 9.974 . 5.109 0.641 1.373 60 . 16936 THY stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING O2B PB no N 1 . 16936 THY 2 . SING O2B H2B no N 2 . 16936 THY 3 . SING PB O3B no N 3 . 16936 THY 4 . DOUB PB O1B no N 4 . 16936 THY 5 . SING PB O3A no N 5 . 16936 THY 6 . SING O3B H3B no N 6 . 16936 THY 7 . SING O3A PA no N 7 . 16936 THY 8 . DOUB PA O1A no N 8 . 16936 THY 9 . SING PA O2A no N 9 . 16936 THY 10 . SING PA O5G no N 10 . 16936 THY 11 . SING O2A H3A no N 11 . 16936 THY 12 . SING O5G C5B no N 12 . 16936 THY 13 . SING C5B C5A no N 13 . 16936 THY 14 . SING C5B H5B1 no N 14 . 16936 THY 15 . SING C5B H5B2 no N 15 . 16936 THY 16 . SING C5A C5 no N 16 . 16936 THY 17 . SING C5A H5A1 no N 17 . 16936 THY 18 . SING C5A H5A2 no N 18 . 16936 THY 19 . DOUB C5 C4 yes N 19 . 16936 THY 20 . SING C5 S1 yes N 20 . 16936 THY 21 . SING C4 C4A no N 21 . 16936 THY 22 . SING C4 N3 yes N 22 . 16936 THY 23 . SING C4A H4A1 no N 23 . 16936 THY 24 . SING C4A H4A2 no N 24 . 16936 THY 25 . SING C4A H4A3 no N 25 . 16936 THY 26 . SING S1 C2 yes N 26 . 16936 THY 27 . SING C2 C8 no N 27 . 16936 THY 28 . DOUB C2 N3 yes N 28 . 16936 THY 29 . SING C8 O9 no N 29 . 16936 THY 30 . SING C8 C9 no N 30 . 16936 THY 31 . SING O9 H9 no N 31 . 16936 THY 32 . SING C9 C11 no N 32 . 16936 THY 33 . SING C9 C10 no N 33 . 16936 THY 34 . SING C9 HA no N 34 . 16936 THY 35 . SING C11 H111 no N 35 . 16936 THY 36 . SING C11 H112 no N 36 . 16936 THY 37 . SING C11 H113 no N 37 . 16936 THY 38 . SING C10 C12 no N 38 . 16936 THY 39 . SING C10 H101 no N 39 . 16936 THY 40 . SING C10 H102 no N 40 . 16936 THY 41 . SING C12 H121 no N 41 . 16936 THY 42 . SING C12 H122 no N 42 . 16936 THY 43 . SING C12 H123 no N 43 . 16936 THY 44 . SING N3 C35 no N 44 . 16936 THY 45 . SING C35 C5' no N 45 . 16936 THY 46 . SING C35 H351 no N 46 . 16936 THY 47 . SING C35 H352 no N 47 . 16936 THY 48 . DOUB C5' C6' yes N 48 . 16936 THY 49 . SING C5' C4' yes N 49 . 16936 THY 50 . SING C6' N1' yes N 50 . 16936 THY 51 . SING C6' H6' no N 51 . 16936 THY 52 . DOUB N1' C2' yes N 52 . 16936 THY 53 . SING C2' C2A no N 53 . 16936 THY 54 . SING C2' N3' yes N 54 . 16936 THY 55 . SING C2A H2A1 no N 55 . 16936 THY 56 . SING C2A H2A2 no N 56 . 16936 THY 57 . SING C2A H2A3 no N 57 . 16936 THY 58 . DOUB N3' C4' yes N 58 . 16936 THY 59 . SING C4' N4' no N 59 . 16936 THY 60 . SING N4' H4'1 no N 60 . 16936 THY 61 . SING N4' H4'2 no N 61 . 16936 THY stop_ save_ save_chem_comp_5CM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_5CM _Chem_comp.Entry_ID 16936 _Chem_comp.ID 5CM _Chem_comp.Provenance . _Chem_comp.Name 5-METHYL-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code 5CM _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code C _Chem_comp.Three_letter_code 5CM _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID DC _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H16 N3 O7 P' _Chem_comp.Formula_weight 321.224 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1BSU _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Dec 5 11:08:45 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)N=C1N SMILES_CANONICAL CACTVS 3.341 16936 5CM CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)N=C1N SMILES CACTVS 3.341 16936 5CM CC1=CN(C(=O)N=C1N)C2CC(C(O2)COP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 16936 5CM CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16936 5CM InChI=1S/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(20-8)4-19-21(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t6-,7+,8+/m0/s1 InChI InChI 1.03 16936 5CM O=C1N=C(N)C(=CN1C2OC(C(O)C2)COP(=O)(O)O)C SMILES ACDLabs 10.04 16936 5CM RGDVNLHBCKWZDA-XLPZGREQSA-N InChIKey InChI 1.03 16936 5CM stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '2'-deoxy-5-methylcytidine 5'-(dihydrogen phosphate)' 'SYSTEMATIC NAME' ACDLabs 10.04 16936 5CM '[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxo-pyrimidin-1-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16936 5CM stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N1 . N1 . . N . . N 0 . . . . no no . . . . -6.764 . 4.376 . -2.686 . -0.347 -0.407 2.286 1 . 16936 5CM C2 . C2 . . C . . N 0 . . . . no no . . . . -6.371 . 3.063 . -2.997 . 0.114 0.856 2.277 2 . 16936 5CM N3 . N3 . . N . . N 0 . . . . no no . . . . -6.060 . 2.741 . -4.275 . 0.826 1.335 3.296 3 . 16936 5CM C4 . C4 . . C . . N 0 . . . . no no . . . . -6.146 . 3.660 . -5.224 . 1.094 0.576 4.351 4 . 16936 5CM C5 . C5 . . C . . N 0 . . . . no no . . . . -6.585 . 5.001 . -4.944 . 0.629 -0.754 4.388 5 . 16936 5CM C5A . C5A . . C . . N 0 . . . . no no . . . . -6.653 . 5.992 . -6.052 . 0.927 -1.635 5.574 6 . 16936 5CM C6 . C6 . . C . . N 0 . . . . no no . . . . -6.901 . 5.303 . -3.678 . -0.093 -1.226 3.345 7 . 16936 5CM O2 . O2 . . O . . N 0 . . . . no no . . . . -6.317 . 2.232 . -2.087 . -0.124 1.575 1.321 8 . 16936 5CM N4 . N4 . . N . . N 0 . . . . no no . . . . -5.804 . 3.305 . -6.460 . 1.831 1.081 5.397 9 . 16936 5CM C1' . C1' . . C . . R 0 . . . . no no . . . . -6.948 . 4.750 . -1.277 . -1.128 -0.905 1.151 10 . 16936 5CM C2' . C2' . . C . . N 0 . . . . no no . . . . -5.910 . 5.808 . -1.036 . -2.394 -0.046 0.969 11 . 16936 5CM C3' . C3' . . C . . S 0 . . . . no no . . . . -6.658 . 7.044 . -0.587 . -2.274 0.504 -0.472 12 . 16936 5CM C4' . C4' . . C . . R 0 . . . . no no . . . . -8.122 . 6.650 . -0.467 . -1.288 -0.498 -1.122 13 . 16936 5CM O4' . O4' . . O . . N 0 . . . . no no . . . . -8.222 . 5.359 . -1.127 . -0.358 -0.798 -0.057 14 . 16936 5CM O3' . O3' . . O . . N 0 . . . . no no . . . . -5.995 . 7.611 . 0.520 . -3.540 0.478 -1.135 15 . 16936 5CM C5' . C5' . . C . . N 0 . . . . no no . . . . -8.971 . 7.591 . -1.284 . -0.566 0.146 -2.307 16 . 16936 5CM O5' . O5' . . O . . N 0 . . . . no no . . . . -8.233 . 8.001 . -2.450 . 0.336 -0.797 -2.887 17 . 16936 5CM P . P . . P . . N 0 . . . . no no . . . . -8.823 . 9.079 . -3.449 . 1.057 -0.055 -4.120 18 . 16936 5CM OP1 . OP1 . . O . . N 0 . . . . no no . . . . -7.912 . 9.098 . -4.649 . 1.787 1.131 -3.623 19 . 16936 5CM OP2 . OP2 . . O . . N 0 . . . . no no . . . . -9.120 . 10.362 . -2.728 . 2.093 -1.067 -4.824 20 . 16936 5CM OP3 . OP3 . . O . . N 0 . . . . no yes . . . . -10.237 . 8.438 . -3.818 . -0.052 0.406 -5.191 21 . 16936 5CM H5A1 . H5A1 . . H . . N 0 . . . . no no . . . . -6.993 . 7.031 . -5.835 . 1.516 -1.077 6.302 22 . 16936 5CM H5A2 . H5A2 . . H . . N 0 . . . . no no . . . . -5.656 . 6.039 . -6.550 . -0.008 -1.956 6.032 23 . 16936 5CM H5A3 . H5A3 . . H . . N 0 . . . . no no . . . . -7.286 . 5.572 . -6.867 . 1.489 -2.509 5.245 24 . 16936 5CM H6 . H6 . . H . . N 0 . . . . no no . . . . -7.274 . 6.316 . -3.452 . -0.463 -2.240 3.352 25 . 16936 5CM HN41 . HN41 . . H . . N 0 . . . . no no . . . . -5.870 . 4.013 . -7.191 . 2.155 1.995 5.365 26 . 16936 5CM HN42 . HN42 . . H . . N 0 . . . . no no . . . . -6.344 . 2.484 . -6.736 . 2.025 0.524 6.167 27 . 16936 5CM H1' . H1' . . H . . N 0 . . . . no no . . . . -6.867 . 3.876 . -0.588 . -1.408 -1.945 1.322 28 . 16936 5CM H2' . H2' . . H . . N 0 . . . . no no . . . . -5.112 . 5.491 . -0.324 . -3.290 -0.659 1.069 29 . 16936 5CM H2'' . H2'' . . H . . N 0 . . . . no no . . . . -5.247 . 5.986 . -1.915 . -2.408 0.771 1.690 30 . 16936 5CM H3' . H3' . . H . . N 0 . . . . no no . . . . -6.660 . 7.896 . -1.305 . -1.859 1.512 -0.470 31 . 16936 5CM H4' . H4' . . H . . N 0 . . . . no no . . . . -8.450 . 6.655 . 0.598 . -1.810 -1.400 -1.438 32 . 16936 5CM HO3' . HO3' . . H . . N 0 . . . . no yes . . . . -6.464 . 8.387 . 0.801 . -4.133 1.051 -0.629 33 . 16936 5CM H5' . H5' . . H . . N 0 . . . . no no . . . . -9.962 . 7.150 . -1.543 . -1.297 0.456 -3.053 34 . 16936 5CM H5'' . H5'' . . H . . N 0 . . . . no no . . . . -9.336 . 8.459 . -0.686 . -0.008 1.017 -1.962 35 . 16936 5CM HOP2 . HOP2 . . H . . N 0 . . . . no no . . . . -9.473 . 11.008 . -3.327 . 2.502 -0.585 -5.555 36 . 16936 5CM HOP3 . HOP3 . . H . . N 0 . . . . no no . . . . -10.590 . 9.084 . -4.417 . -0.504 -0.394 -5.489 37 . 16936 5CM stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N1 C2 no N 1 . 16936 5CM 2 . SING N1 C6 no N 2 . 16936 5CM 3 . SING N1 C1' no N 3 . 16936 5CM 4 . SING C2 N3 no N 4 . 16936 5CM 5 . DOUB C2 O2 no N 5 . 16936 5CM 6 . DOUB N3 C4 no N 6 . 16936 5CM 7 . SING C4 C5 no N 7 . 16936 5CM 8 . SING C4 N4 no N 8 . 16936 5CM 9 . SING C5 C5A no N 9 . 16936 5CM 10 . DOUB C5 C6 no N 10 . 16936 5CM 11 . SING C5A H5A1 no N 11 . 16936 5CM 12 . SING C5A H5A2 no N 12 . 16936 5CM 13 . SING C5A H5A3 no N 13 . 16936 5CM 14 . SING C6 H6 no N 14 . 16936 5CM 15 . SING N4 HN41 no N 15 . 16936 5CM 16 . SING N4 HN42 no N 16 . 16936 5CM 17 . SING C1' C2' no N 17 . 16936 5CM 18 . SING C1' O4' no N 18 . 16936 5CM 19 . SING C1' H1' no N 19 . 16936 5CM 20 . SING C2' C3' no N 20 . 16936 5CM 21 . SING C2' H2' no N 21 . 16936 5CM 22 . SING C2' H2'' no N 22 . 16936 5CM 23 . SING C3' C4' no N 23 . 16936 5CM 24 . SING C3' O3' no N 24 . 16936 5CM 25 . SING C3' H3' no N 25 . 16936 5CM 26 . SING C4' O4' no N 26 . 16936 5CM 27 . SING C4' C5' no N 27 . 16936 5CM 28 . SING C4' H4' no N 28 . 16936 5CM 29 . SING O3' HO3' no N 29 . 16936 5CM 30 . SING C5' O5' no N 30 . 16936 5CM 31 . SING C5' H5' no N 31 . 16936 5CM 32 . SING C5' H5'' no N 32 . 16936 5CM 33 . SING O5' P no N 33 . 16936 5CM 34 . DOUB P OP1 no N 34 . 16936 5CM 35 . SING P OP2 no N 35 . 16936 5CM 36 . SING P OP3 no N 36 . 16936 5CM 37 . SING OP2 HOP2 no N 37 . 16936 5CM 38 . SING OP3 HOP3 no N 38 . 16936 5CM stop_ save_ save_chem_comp_MN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MN _Chem_comp.Entry_ID 16936 _Chem_comp.ID MN _Chem_comp.Provenance . _Chem_comp.Name 'MANGANESE (II) ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code MN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code MN _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Mn _Chem_comp.Formula_weight 54.938 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Dec 5 11:11:23 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Mn/q+2 InChI InChI 1.03 16936 MN [Mn++] SMILES CACTVS 3.341 16936 MN [Mn++] SMILES_CANONICAL CACTVS 3.341 16936 MN [Mn+2] SMILES ACDLabs 10.04 16936 MN [Mn+2] SMILES 'OpenEye OEToolkits' 1.5.0 16936 MN [Mn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16936 MN WAEMQWOKJMHJLA-UHFFFAOYSA-N InChIKey InChI 1.03 16936 MN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID manganese(2+) 'SYSTEMATIC NAME' ACDLabs 10.04 16936 MN 'manganese(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16936 MN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID MN . MN . . MN . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 16936 MN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16936 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '10 mM PO4, 0.02% sodium azide, pH 6.5' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 cMBD2 '[U-99% 13C; U-99% 15N]' . . 1 $cMBD2 . . 1 . . mM . . . . 16936 1 2 DNA-strand_1 'natural abundance' . . 2 $DNA-strand_1 . . 1 . . mM . . . . 16936 1 3 DNA-strand_2 'natural abundance' . . 3 $DNA-strand_2 . . 1 . . mM . . . . 16936 1 4 phosphate 'natural abundance' . . . . . . 10 . . mM . . . . 16936 1 5 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 16936 1 6 D20 'natural abundance' . . . . . . 10 . . % . . . . 16936 1 7 H20 'natural abundance' . . . . . . 90 . . % . . . . 16936 1 stop_ save_ save_phage_alignment _Sample.Sf_category sample _Sample.Sf_framecode phage_alignment _Sample.Entry_ID 16936 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '10mM PO4, 0.02% sodium azide, pH 6.5' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 cMBD2 '[U-13C; U-15N; U-2H]' . . 1 $cMBD2 . . 0.8 . . mM . . . . 16936 2 2 DNA-strand_1 'natural abundance' . . 2 $DNA-strand_1 . . 0.8 . . mM . . . . 16936 2 3 DNA-strand_2 'natural abundance' . . 3 $DNA-strand_2 . . 0.8 . . mM . . . . 16936 2 4 'pf1 bacteriophage' 'natural abundance' . . . . . . 12 . . mg/mL . . . . 16936 2 5 phosphate 'natural abundance' . . . . . . 10 . . mM . . . . 16936 2 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 16936 2 7 D20 'natural abundance' . . . . . . 10 . . % . . . . 16936 2 8 H20 'natural abundance' . . . . . . 90 . . % . . . . 16936 2 stop_ save_ save_PRE_sample_MN _Sample.Sf_category sample _Sample.Sf_framecode PRE_sample_MN _Sample.Entry_ID 16936 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details '10mM PO4, 0.02% sodium azide, 10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 cMBD2 '[U-13C; U-15N; U-2H]' . . 1 $cMBD2 . . 0.5 . . mM . . . . 16936 3 2 DNA-strand_1 'natural abundance' . . 2 $DNA-strand_1 . . 0.5 . . mM . . . . 16936 3 3 DNA-strand_2 'natural abundance' . . 3 $DNA-strand_2 . . 0.5 . . mM . . . . 16936 3 4 'MANGANESE (II) ION' 'natural abundance' . . 4 $MN . . 0.5 . . mM . . . . 16936 3 5 phosphate 'natural abundance' . . . . . . 10 . . mM . . . . 16936 3 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 16936 3 7 D20 'natural abundance' . . . . . . 10 . . % . . . . 16936 3 8 H20 'natural abundance' . . . . . . 90 . . % . . . . 16936 3 stop_ save_ save_PRE_sample_CA _Sample.Sf_category sample _Sample.Sf_framecode PRE_sample_CA _Sample.Entry_ID 16936 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details '10mM PO4, 0.02% sodium azide, 10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 cMBD2 '[U-13C; U-15N; U-2H]' . . 1 $cMBD2 . . 0.5 . . mM . . . . 16936 4 2 DNA-strand_1 'natural abundance' . . 2 $DNA-strand_1 . . 0.5 . . mM . . . . 16936 4 3 DNA-strand_2 'natural abundance' . . 3 $DNA-strand_2 . . 0.5 . . mM . . . . 16936 4 4 CA2+ 'natural abundance' . . . . . . 0.5 . . mM . . . . 16936 4 5 phosphate 'natural abundance' . . . . . . 10 . . mM . . . . 16936 4 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 16936 4 7 D20 'natural abundance' . . . . . . 10 . . % . . . . 16936 4 8 H20 'natural abundance' . . . . . . 90 . . % . . . . 16936 4 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 16936 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 20 . mM 16936 1 pH 6.5 . pH 16936 1 pressure 1 . atm 16936 1 temperature 298 . K 16936 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 16936 _Software.ID 1 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 16936 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16936 1 stop_ save_ save_PIPP _Software.Sf_category software _Software.Sf_framecode PIPP _Software.Entry_ID 16936 _Software.ID 2 _Software.Name PIPP _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Garrett . . 16936 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16936 2 'peak picking' 16936 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16936 _Software.ID 3 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16936 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16936 3 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 16936 _Software.ID 4 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 16936 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16936 4 stop_ save_ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 16936 _Software.ID 5 _Software.Name VNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 16936 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16936 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16936 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityPlus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16936 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16936 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian UnityPlus . 500 . . . 16936 1 2 spectrometer_2 Bruker Avance . 700 . . . 16936 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 16936 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16936 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16936 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16936 1 4 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16936 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16936 1 6 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16936 1 7 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16936 1 8 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16936 1 9 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16936 1 10 '3D CCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16936 1 11 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16936 1 12 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16936 1 13 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16936 1 14 '2D 13C,15N filtered NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16936 1 15 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $phage_alignment anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16936 1 16 '2D 1H-15N HSQC-T1' no . . . . . . . . . . 3 $PRE_sample_MN isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16936 1 17 '2D 1H-15N HSQC-T1' no . . . . . . . . . . 4 $PRE_sample_CA isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16936 1 18 3D-HNCO-JNH no . . . . . . . . . . 2 $phage_alignment anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16936 1 19 3D-HNCO-JNH no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16936 1 20 '2D 1H-15N HSQC,JNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16936 1 21 '2D 1H-15N HSQC.JNCO' no . . . . . . . . . . 2 $phage_alignment anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16936 1 22 '3D HNCO,JCOCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16936 1 23 '3D HNCO,JCOCA' no . . . . . . . . . . 2 $phage_alignment anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16936 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode reference _Chem_shift_reference.Entry_ID 16936 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 16936 1 H 1 water protons . . . . ppm 4.67 internal direct 1.000000000 . . . 1 $entry_citation . . 1 $entry_citation 16936 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 16936 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 16936 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 16936 1 2 '3D HNCO' . . . 16936 1 3 '3D HNCA' . . . 16936 1 4 '3D HN(CO)CA' . . . 16936 1 5 '3D HNCACB' . . . 16936 1 6 '3D CBCA(CO)NH' . . . 16936 1 7 '3D HCCH-TOCSY' . . . 16936 1 8 '3D C(CO)NH' . . . 16936 1 10 '3D CCH-TOCSY' . . . 16936 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $PIPP . . 16936 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 SER HA H 1 4.5403 . . 1 . . . . 2 SER HA . 16936 1 2 . 1 1 2 2 SER HB2 H 1 3.8951 . . 2 . . . . 2 SER HB2 . 16936 1 3 . 1 1 2 2 SER HB3 H 1 3.8951 . . 2 . . . . 2 SER HB3 . 16936 1 4 . 1 1 2 2 SER C C 13 174.2497 . . 1 . . . . 2 SER C . 16936 1 5 . 1 1 2 2 SER CA C 13 58.3359 . . 1 . . . . 2 SER CA . 16936 1 6 . 1 1 2 2 SER CB C 13 63.9052 . . 1 . . . . 2 SER CB . 16936 1 7 . 1 1 3 3 ASP H H 1 8.5812 . . 1 . . . . 3 ASP HN . 16936 1 8 . 1 1 3 3 ASP HA H 1 4.6132 . . 1 . . . . 3 ASP HA . 16936 1 9 . 1 1 3 3 ASP HB2 H 1 2.6936 . . 2 . . . . 3 ASP HB2 . 16936 1 10 . 1 1 3 3 ASP HB3 H 1 2.6936 . . 2 . . . . 3 ASP HB3 . 16936 1 11 . 1 1 3 3 ASP C C 13 176.2552 . . 1 . . . . 3 ASP C . 16936 1 12 . 1 1 3 3 ASP CA C 13 54.4183 . . 1 . . . . 3 ASP CA . 16936 1 13 . 1 1 3 3 ASP CB C 13 41.1323 . . 1 . . . . 3 ASP CB . 16936 1 14 . 1 1 3 3 ASP N N 15 122.4216 . . 1 . . . . 3 ASP N . 16936 1 15 . 1 1 4 4 LYS H H 1 8.3071 . . 1 . . . . 4 LYS HN . 16936 1 16 . 1 1 4 4 LYS HA H 1 4.3128 . . 1 . . . . 4 LYS HA . 16936 1 17 . 1 1 4 4 LYS HB2 H 1 1.7501 . . 2 . . . . 4 LYS HB2 . 16936 1 18 . 1 1 4 4 LYS HB3 H 1 1.8365 . . 2 . . . . 4 LYS HB3 . 16936 1 19 . 1 1 4 4 LYS HD2 H 1 1.6536 . . 2 . . . . 4 LYS HD2 . 16936 1 20 . 1 1 4 4 LYS HD3 H 1 1.6536 . . 2 . . . . 4 LYS HD3 . 16936 1 21 . 1 1 4 4 LYS HE2 H 1 2.9893 . . 2 . . . . 4 LYS HE2 . 16936 1 22 . 1 1 4 4 LYS HE3 H 1 2.9893 . . 2 . . . . 4 LYS HE3 . 16936 1 23 . 1 1 4 4 LYS HG2 H 1 1.4060 . . 2 . . . . 4 LYS HG2 . 16936 1 24 . 1 1 4 4 LYS HG3 H 1 1.4060 . . 2 . . . . 4 LYS HG3 . 16936 1 25 . 1 1 4 4 LYS C C 13 176.6920 . . 1 . . . . 4 LYS C . 16936 1 26 . 1 1 4 4 LYS CA C 13 56.4311 . . 1 . . . . 4 LYS CA . 16936 1 27 . 1 1 4 4 LYS CB C 13 32.7883 . . 1 . . . . 4 LYS CB . 16936 1 28 . 1 1 4 4 LYS CD C 13 29.0674 . . 1 . . . . 4 LYS CD . 16936 1 29 . 1 1 4 4 LYS CE C 13 42.1558 . . 1 . . . . 4 LYS CE . 16936 1 30 . 1 1 4 4 LYS CG C 13 24.7296 . . 1 . . . . 4 LYS CG . 16936 1 31 . 1 1 4 4 LYS N N 15 121.1285 . . 1 . . . . 4 LYS N . 16936 1 32 . 1 1 5 5 GLN H H 1 8.4684 . . 1 . . . . 5 GLN HN . 16936 1 33 . 1 1 5 5 GLN HA H 1 4.3209 . . 1 . . . . 5 GLN HA . 16936 1 34 . 1 1 5 5 GLN HB2 H 1 2.0726 . . 2 . . . . 5 GLN HB2 . 16936 1 35 . 1 1 5 5 GLN HB3 H 1 2.1654 . . 2 . . . . 5 GLN HB3 . 16936 1 36 . 1 1 5 5 GLN HE21 H 1 6.8970 . . 2 . . . . 5 GLN HE21 . 16936 1 37 . 1 1 5 5 GLN HE22 H 1 7.6200 . . 2 . . . . 5 GLN HE22 . 16936 1 38 . 1 1 5 5 GLN HG2 H 1 2.4020 . . 2 . . . . 5 GLN HG2 . 16936 1 39 . 1 1 5 5 GLN HG3 H 1 2.0420 . . 2 . . . . 5 GLN HG3 . 16936 1 40 . 1 1 5 5 GLN C C 13 176.4730 . . 1 . . . . 5 GLN C . 16936 1 41 . 1 1 5 5 GLN CA C 13 56.5557 . . 1 . . . . 5 GLN CA . 16936 1 42 . 1 1 5 5 GLN CB C 13 29.4959 . . 1 . . . . 5 GLN CB . 16936 1 43 . 1 1 5 5 GLN CG C 13 34.0889 . . 1 . . . . 5 GLN CG . 16936 1 44 . 1 1 5 5 GLN N N 15 121.6013 . . 1 . . . . 5 GLN N . 16936 1 45 . 1 1 5 5 GLN NE2 N 15 112.5330 . . 1 . . . . 5 GLN NE2 . 16936 1 46 . 1 1 6 6 GLY H H 1 8.5515 . . 1 . . . . 6 GLY HN . 16936 1 47 . 1 1 6 6 GLY HA2 H 1 4.0665 . . 2 . . . . 6 GLY HA2 . 16936 1 48 . 1 1 6 6 GLY HA3 H 1 4.0081 . . 2 . . . . 6 GLY HA3 . 16936 1 49 . 1 1 6 6 GLY C C 13 173.7751 . . 1 . . . . 6 GLY C . 16936 1 50 . 1 1 6 6 GLY CA C 13 45.1489 . . 1 . . . . 6 GLY CA . 16936 1 51 . 1 1 6 6 GLY N N 15 109.4304 . . 1 . . . . 6 GLY N . 16936 1 52 . 1 1 7 7 ARG H H 1 8.1382 . . 1 . . . . 7 ARG HN . 16936 1 53 . 1 1 7 7 ARG HA H 1 4.8377 . . 1 . . . . 7 ARG HA . 16936 1 54 . 1 1 7 7 ARG HB2 H 1 1.5980 . . 2 . . . . 7 ARG HB2 . 16936 1 55 . 1 1 7 7 ARG HB3 H 1 1.7275 . . 2 . . . . 7 ARG HB3 . 16936 1 56 . 1 1 7 7 ARG HD2 H 1 2.3650 . . 2 . . . . 7 ARG HD2 . 16936 1 57 . 1 1 7 7 ARG HD3 H 1 2.7390 . . 2 . . . . 7 ARG HD3 . 16936 1 58 . 1 1 7 7 ARG HG2 H 1 1.3580 . . 2 . . . . 7 ARG HG2 . 16936 1 59 . 1 1 7 7 ARG HG3 H 1 1.3580 . . 2 . . . . 7 ARG HG3 . 16936 1 60 . 1 1 7 7 ARG C C 13 176.7274 . . 1 . . . . 7 ARG C . 16936 1 61 . 1 1 7 7 ARG CA C 13 56.0109 . . 1 . . . . 7 ARG CA . 16936 1 62 . 1 1 7 7 ARG CB C 13 30.9981 . . 1 . . . . 7 ARG CB . 16936 1 63 . 1 1 7 7 ARG CD C 13 43.4209 . . 1 . . . . 7 ARG CD . 16936 1 64 . 1 1 7 7 ARG CG C 13 27.1891 . . 1 . . . . 7 ARG CG . 16936 1 65 . 1 1 7 7 ARG N N 15 120.7852 . . 1 . . . . 7 ARG N . 16936 1 66 . 1 1 8 8 THR H H 1 9.1469 . . 1 . . . . 8 THR HN . 16936 1 67 . 1 1 8 8 THR HA H 1 4.7615 . . 1 . . . . 8 THR HA . 16936 1 68 . 1 1 8 8 THR HB H 1 4.2928 . . 1 . . . . 8 THR HB . 16936 1 69 . 1 1 8 8 THR HG21 H 1 1.2715 . . 1 . . . . 8 THR HG21 . 16936 1 70 . 1 1 8 8 THR HG22 H 1 1.2715 . . 1 . . . . 8 THR HG22 . 16936 1 71 . 1 1 8 8 THR HG23 H 1 1.2715 . . 1 . . . . 8 THR HG23 . 16936 1 72 . 1 1 8 8 THR C C 13 173.9893 . . 1 . . . . 8 THR C . 16936 1 73 . 1 1 8 8 THR CA C 13 60.3943 . . 1 . . . . 8 THR CA . 16936 1 74 . 1 1 8 8 THR CB C 13 71.5110 . . 1 . . . . 8 THR CB . 16936 1 75 . 1 1 8 8 THR CG2 C 13 21.3500 . . 1 . . . . 8 THR CG2 . 16936 1 76 . 1 1 8 8 THR N N 15 116.8668 . . 1 . . . . 8 THR N . 16936 1 77 . 1 1 9 9 ASP H H 1 8.6153 . . 1 . . . . 9 ASP HN . 16936 1 78 . 1 1 9 9 ASP HA H 1 4.7701 . . 1 . . . . 9 ASP HA . 16936 1 79 . 1 1 9 9 ASP HB2 H 1 2.6115 . . 2 . . . . 9 ASP HB2 . 16936 1 80 . 1 1 9 9 ASP HB3 H 1 2.7441 . . 2 . . . . 9 ASP HB3 . 16936 1 81 . 1 1 9 9 ASP C C 13 176.2132 . . 1 . . . . 9 ASP C . 16936 1 82 . 1 1 9 9 ASP CA C 13 55.7798 . . 1 . . . . 9 ASP CA . 16936 1 83 . 1 1 9 9 ASP CB C 13 41.7230 . . 1 . . . . 9 ASP CB . 16936 1 84 . 1 1 9 9 ASP N N 15 122.1753 . . 1 . . . . 9 ASP N . 16936 1 85 . 1 1 10 10 CYS H H 1 8.2405 . . 1 . . . . 10 CYS HN . 16936 1 86 . 1 1 10 10 CYS HA H 1 5.2240 . . 1 . . . . 10 CYS HA . 16936 1 87 . 1 1 10 10 CYS HB2 H 1 2.8580 . . 2 . . . . 10 CYS HB2 . 16936 1 88 . 1 1 10 10 CYS HB3 H 1 2.9110 . . 2 . . . . 10 CYS HB3 . 16936 1 89 . 1 1 10 10 CYS CA C 13 56.1881 . . 1 . . . . 10 CYS CA . 16936 1 90 . 1 1 10 10 CYS CB C 13 28.0462 . . 1 . . . . 10 CYS CB . 16936 1 91 . 1 1 10 10 CYS N N 15 120.6951 . . 1 . . . . 10 CYS N . 16936 1 92 . 1 1 11 11 PRO HA H 1 4.6388 . . 1 . . . . 11 PRO HA . 16936 1 93 . 1 1 11 11 PRO HB2 H 1 2.4449 . . 2 . . . . 11 PRO HB2 . 16936 1 94 . 1 1 11 11 PRO HB3 H 1 2.1060 . . 2 . . . . 11 PRO HB3 . 16936 1 95 . 1 1 11 11 PRO HD2 H 1 3.7950 . . 2 . . . . 11 PRO HD2 . 16936 1 96 . 1 1 11 11 PRO HD3 H 1 4.0827 . . 2 . . . . 11 PRO HD3 . 16936 1 97 . 1 1 11 11 PRO HG2 H 1 2.0802 . . 2 . . . . 11 PRO HG2 . 16936 1 98 . 1 1 11 11 PRO HG3 H 1 2.0802 . . 2 . . . . 11 PRO HG3 . 16936 1 99 . 1 1 11 11 PRO C C 13 176.0513 . . 1 . . . . 11 PRO C . 16936 1 100 . 1 1 11 11 PRO CA C 13 64.5939 . . 1 . . . . 11 PRO CA . 16936 1 101 . 1 1 11 11 PRO CB C 13 32.2411 . . 1 . . . . 11 PRO CB . 16936 1 102 . 1 1 11 11 PRO CD C 13 51.4832 . . 1 . . . . 11 PRO CD . 16936 1 103 . 1 1 11 11 PRO CG C 13 27.1275 . . 1 . . . . 11 PRO CG . 16936 1 104 . 1 1 12 12 ALA H H 1 7.7621 . . 1 . . . . 12 ALA HN . 16936 1 105 . 1 1 12 12 ALA HA H 1 4.3226 . . 1 . . . . 12 ALA HA . 16936 1 106 . 1 1 12 12 ALA HB1 H 1 1.5393 . . 1 . . . . 12 ALA HB3 . 16936 1 107 . 1 1 12 12 ALA HB2 H 1 1.5393 . . 1 . . . . 12 ALA HB2 . 16936 1 108 . 1 1 12 12 ALA HB3 H 1 1.5393 . . 1 . . . . 12 ALA HB3 . 16936 1 109 . 1 1 12 12 ALA C C 13 177.0685 . . 1 . . . . 12 ALA C . 16936 1 110 . 1 1 12 12 ALA CA C 13 52.9933 . . 1 . . . . 12 ALA CA . 16936 1 111 . 1 1 12 12 ALA CB C 13 20.1847 . . 1 . . . . 12 ALA CB . 16936 1 112 . 1 1 12 12 ALA N N 15 118.9743 . . 1 . . . . 12 ALA N . 16936 1 113 . 1 1 13 13 LEU H H 1 7.4605 . . 1 . . . . 13 LEU HN . 16936 1 114 . 1 1 13 13 LEU HA H 1 4.3457 . . 1 . . . . 13 LEU HA . 16936 1 115 . 1 1 13 13 LEU HB2 H 1 0.9920 . . 2 . . . . 13 LEU HB2 . 16936 1 116 . 1 1 13 13 LEU HB3 H 1 1.5040 . . 2 . . . . 13 LEU HB3 . 16936 1 117 . 1 1 13 13 LEU HD11 H 1 -0.2333 . . 2 . . . . 13 LEU HD11 . 16936 1 118 . 1 1 13 13 LEU HD12 H 1 -0.2333 . . 2 . . . . 13 LEU HD12 . 16936 1 119 . 1 1 13 13 LEU HD13 H 1 -0.2333 . . 2 . . . . 13 LEU HD13 . 16936 1 120 . 1 1 13 13 LEU HD21 H 1 -0.2333 . . 2 . . . . 13 LEU HD21 . 16936 1 121 . 1 1 13 13 LEU HD22 H 1 -0.2333 . . 2 . . . . 13 LEU HD22 . 16936 1 122 . 1 1 13 13 LEU HD23 H 1 -0.2333 . . 2 . . . . 13 LEU HD23 . 16936 1 123 . 1 1 13 13 LEU HG H 1 0.3902 . . 1 . . . . 13 LEU HG . 16936 1 124 . 1 1 13 13 LEU CA C 13 52.3128 . . 1 . . . . 13 LEU CA . 16936 1 125 . 1 1 13 13 LEU CB C 13 40.8009 . . 1 . . . . 13 LEU CB . 16936 1 126 . 1 1 13 13 LEU CD1 C 13 21.5686 . . 2 . . . . 13 LEU CD1 . 16936 1 127 . 1 1 13 13 LEU CD2 C 13 21.5686 . . 2 . . . . 13 LEU CD2 . 16936 1 128 . 1 1 13 13 LEU CG C 13 26.3432 . . 1 . . . . 13 LEU CG . 16936 1 129 . 1 1 13 13 LEU N N 15 118.1319 . . 1 . . . . 13 LEU N . 16936 1 130 . 1 1 14 14 PRO HA H 1 4.6710 . . 1 . . . . 14 PRO HA . 16936 1 131 . 1 1 14 14 PRO HB2 H 1 1.9620 . . 2 . . . . 14 PRO HB2 . 16936 1 132 . 1 1 14 14 PRO HB3 H 1 2.6345 . . 2 . . . . 14 PRO HB3 . 16936 1 133 . 1 1 14 14 PRO HD2 H 1 2.6445 . . 2 . . . . 14 PRO HD2 . 16936 1 134 . 1 1 14 14 PRO HD3 H 1 3.2317 . . 2 . . . . 14 PRO HD3 . 16936 1 135 . 1 1 14 14 PRO HG2 H 1 1.8750 . . 2 . . . . 14 PRO HG2 . 16936 1 136 . 1 1 14 14 PRO HG3 H 1 1.9130 . . 2 . . . . 14 PRO HG3 . 16936 1 137 . 1 1 14 14 PRO CA C 13 62.2111 . . 1 . . . . 14 PRO CA . 16936 1 138 . 1 1 14 14 PRO CB C 13 29.9339 . . 1 . . . . 14 PRO CB . 16936 1 139 . 1 1 14 14 PRO CD C 13 50.0510 . . 1 . . . . 14 PRO CD . 16936 1 140 . 1 1 14 14 PRO CG C 13 27.9393 . . 1 . . . . 14 PRO CG . 16936 1 141 . 1 1 15 15 PRO HA H 1 4.3986 . . 1 . . . . 15 PRO HA . 16936 1 142 . 1 1 15 15 PRO HB2 H 1 2.4115 . . 2 . . . . 15 PRO HB2 . 16936 1 143 . 1 1 15 15 PRO HB3 H 1 1.9246 . . 2 . . . . 15 PRO HB3 . 16936 1 144 . 1 1 15 15 PRO HD2 H 1 3.6660 . . 2 . . . . 15 PRO HD2 . 16936 1 145 . 1 1 15 15 PRO HD3 H 1 3.9247 . . 2 . . . . 15 PRO HD3 . 16936 1 146 . 1 1 15 15 PRO HG2 H 1 2.1120 . . 2 . . . . 15 PRO HG2 . 16936 1 147 . 1 1 15 15 PRO HG3 H 1 2.1870 . . 2 . . . . 15 PRO HG3 . 16936 1 148 . 1 1 15 15 PRO C C 13 177.8187 . . 1 . . . . 15 PRO C . 16936 1 149 . 1 1 15 15 PRO CA C 13 64.6442 . . 1 . . . . 15 PRO CA . 16936 1 150 . 1 1 15 15 PRO CB C 13 32.1002 . . 1 . . . . 15 PRO CB . 16936 1 151 . 1 1 15 15 PRO CD C 13 50.1820 . . 1 . . . . 15 PRO CD . 16936 1 152 . 1 1 15 15 PRO CG C 13 27.9742 . . 1 . . . . 15 PRO CG . 16936 1 153 . 1 1 16 16 GLY H H 1 8.5946 . . 1 . . . . 16 GLY HN . 16936 1 154 . 1 1 16 16 GLY HA2 H 1 3.6999 . . 2 . . . . 16 GLY HA2 . 16936 1 155 . 1 1 16 16 GLY HA3 H 1 4.2919 . . 2 . . . . 16 GLY HA3 . 16936 1 156 . 1 1 16 16 GLY C C 13 174.8716 . . 1 . . . . 16 GLY C . 16936 1 157 . 1 1 16 16 GLY CA C 13 45.4960 . . 1 . . . . 16 GLY CA . 16936 1 158 . 1 1 16 16 GLY N N 15 111.4751 . . 1 . . . . 16 GLY N . 16936 1 159 . 1 1 17 17 TRP H H 1 7.9054 . . 1 . . . . 17 TRP HN . 16936 1 160 . 1 1 17 17 TRP HA H 1 4.8220 . . 1 . . . . 17 TRP HA . 16936 1 161 . 1 1 17 17 TRP HB2 H 1 3.2295 . . 2 . . . . 17 TRP HB2 . 16936 1 162 . 1 1 17 17 TRP HB3 H 1 3.3506 . . 2 . . . . 17 TRP HB3 . 16936 1 163 . 1 1 17 17 TRP HD1 H 1 7.5010 . . 1 . . . . 17 TRP HD1 . 16936 1 164 . 1 1 17 17 TRP HE1 H 1 10.7890 . . 1 . . . . 17 TRP HE1 . 16936 1 165 . 1 1 17 17 TRP HE3 H 1 7.5080 . . 1 . . . . 17 TRP HE3 . 16936 1 166 . 1 1 17 17 TRP HH2 H 1 6.3300 . . 1 . . . . 17 TRP HH2 . 16936 1 167 . 1 1 17 17 TRP HZ2 H 1 7.4770 . . 1 . . . . 17 TRP HZ2 . 16936 1 168 . 1 1 17 17 TRP HZ3 H 1 6.5830 . . 1 . . . . 17 TRP HZ3 . 16936 1 169 . 1 1 17 17 TRP C C 13 177.0056 . . 1 . . . . 17 TRP C . 16936 1 170 . 1 1 17 17 TRP CA C 13 59.2224 . . 1 . . . . 17 TRP CA . 16936 1 171 . 1 1 17 17 TRP CB C 13 30.5309 . . 1 . . . . 17 TRP CB . 16936 1 172 . 1 1 17 17 TRP CD1 C 13 127.8790 . . 1 . . . . 17 TRP CD1 . 16936 1 173 . 1 1 17 17 TRP CE3 C 13 120.5690 . . 1 . . . . 17 TRP CE3 . 16936 1 174 . 1 1 17 17 TRP CH2 C 13 123.9700 . . 1 . . . . 17 TRP CH2 . 16936 1 175 . 1 1 17 17 TRP CZ2 C 13 113.5080 . . 1 . . . . 17 TRP CZ2 . 16936 1 176 . 1 1 17 17 TRP CZ3 C 13 122.0380 . . 1 . . . . 17 TRP CZ3 . 16936 1 177 . 1 1 17 17 TRP N N 15 121.4823 . . 1 . . . . 17 TRP N . 16936 1 178 . 1 1 17 17 TRP NE1 N 15 129.4671 . . 1 . . . . 17 TRP NE1 . 16936 1 179 . 1 1 18 18 LYS H H 1 8.9427 . . 1 . . . . 18 LYS HN . 16936 1 180 . 1 1 18 18 LYS HA H 1 5.4068 . . 1 . . . . 18 LYS HA . 16936 1 181 . 1 1 18 18 LYS HB2 H 1 1.7414 . . 2 . . . . 18 LYS HB2 . 16936 1 182 . 1 1 18 18 LYS HB3 H 1 1.7414 . . 2 . . . . 18 LYS HB3 . 16936 1 183 . 1 1 18 18 LYS HD2 H 1 1.3800 . . 2 . . . . 18 LYS HD2 . 16936 1 184 . 1 1 18 18 LYS HD3 H 1 1.4990 . . 2 . . . . 18 LYS HD3 . 16936 1 185 . 1 1 18 18 LYS HE2 H 1 2.8426 . . 2 . . . . 18 LYS HE2 . 16936 1 186 . 1 1 18 18 LYS HE3 H 1 2.8426 . . 2 . . . . 18 LYS HE3 . 16936 1 187 . 1 1 18 18 LYS HG2 H 1 1.3835 . . 2 . . . . 18 LYS HG2 . 16936 1 188 . 1 1 18 18 LYS HG3 H 1 1.3835 . . 2 . . . . 18 LYS HG3 . 16936 1 189 . 1 1 18 18 LYS C C 13 174.4826 . . 1 . . . . 18 LYS C . 16936 1 190 . 1 1 18 18 LYS CA C 13 54.4510 . . 1 . . . . 18 LYS CA . 16936 1 191 . 1 1 18 18 LYS CB C 13 38.3082 . . 1 . . . . 18 LYS CB . 16936 1 192 . 1 1 18 18 LYS CD C 13 29.4280 . . 1 . . . . 18 LYS CD . 16936 1 193 . 1 1 18 18 LYS CE C 13 42.4894 . . 1 . . . . 18 LYS CE . 16936 1 194 . 1 1 18 18 LYS CG C 13 25.3184 . . 1 . . . . 18 LYS CG . 16936 1 195 . 1 1 18 18 LYS N N 15 120.5201 . . 1 . . . . 18 LYS N . 16936 1 196 . 1 1 19 19 LYS H H 1 9.2577 . . 1 . . . . 19 LYS HN . 16936 1 197 . 1 1 19 19 LYS HA H 1 5.2909 . . 1 . . . . 19 LYS HA . 16936 1 198 . 1 1 19 19 LYS HB2 H 1 1.4110 . . 2 . . . . 19 LYS HB2 . 16936 1 199 . 1 1 19 19 LYS HB3 H 1 1.5050 . . 2 . . . . 19 LYS HB3 . 16936 1 200 . 1 1 19 19 LYS HD2 H 1 1.4660 . . 2 . . . . 19 LYS HD2 . 16936 1 201 . 1 1 19 19 LYS HD3 H 1 1.4660 . . 2 . . . . 19 LYS HD3 . 16936 1 202 . 1 1 19 19 LYS HE2 H 1 2.6730 . . 2 . . . . 19 LYS HE2 . 16936 1 203 . 1 1 19 19 LYS HE3 H 1 2.7820 . . 2 . . . . 19 LYS HE3 . 16936 1 204 . 1 1 19 19 LYS HG2 H 1 0.8190 . . 2 . . . . 19 LYS HG2 . 16936 1 205 . 1 1 19 19 LYS HG3 H 1 1.0160 . . 2 . . . . 19 LYS HG3 . 16936 1 206 . 1 1 19 19 LYS C C 13 174.8716 . . 1 . . . . 19 LYS C . 16936 1 207 . 1 1 19 19 LYS CA C 13 54.6157 . . 1 . . . . 19 LYS CA . 16936 1 208 . 1 1 19 19 LYS CB C 13 36.6172 . . 1 . . . . 19 LYS CB . 16936 1 209 . 1 1 19 19 LYS CD C 13 29.1269 . . 1 . . . . 19 LYS CD . 16936 1 210 . 1 1 19 19 LYS CE C 13 41.9298 . . 1 . . . . 19 LYS CE . 16936 1 211 . 1 1 19 19 LYS CG C 13 23.9218 . . 1 . . . . 19 LYS CG . 16936 1 212 . 1 1 19 19 LYS N N 15 121.3108 . . 1 . . . . 19 LYS N . 16936 1 213 . 1 1 20 20 GLU H H 1 9.3130 . . 1 . . . . 20 GLU HN . 16936 1 214 . 1 1 20 20 GLU HA H 1 4.7539 . . 1 . . . . 20 GLU HA . 16936 1 215 . 1 1 20 20 GLU HB2 H 1 1.9509 . . 2 . . . . 20 GLU HB2 . 16936 1 216 . 1 1 20 20 GLU HB3 H 1 2.2230 . . 2 . . . . 20 GLU HB3 . 16936 1 217 . 1 1 20 20 GLU C C 13 173.1160 . . 1 . . . . 20 GLU C . 16936 1 218 . 1 1 20 20 GLU CA C 13 55.7818 . . 1 . . . . 20 GLU CA . 16936 1 219 . 1 1 20 20 GLU CB C 13 36.1539 . . 1 . . . . 20 GLU CB . 16936 1 220 . 1 1 20 20 GLU CG C 13 30.3733 . . 1 . . . . 20 GLU CG . 16936 1 221 . 1 1 20 20 GLU N N 15 125.0618 . . 1 . . . . 20 GLU N . 16936 1 222 . 1 1 21 21 GLU H H 1 8.5788 . . 1 . . . . 21 GLU HN . 16936 1 223 . 1 1 21 21 GLU HA H 1 5.1723 . . 1 . . . . 21 GLU HA . 16936 1 224 . 1 1 21 21 GLU HB2 H 1 1.8287 . . 2 . . . . 21 GLU HB2 . 16936 1 225 . 1 1 21 21 GLU HB3 H 1 1.9443 . . 2 . . . . 21 GLU HB3 . 16936 1 226 . 1 1 21 21 GLU HG2 H 1 2.0530 . . 2 . . . . 21 GLU HG2 . 16936 1 227 . 1 1 21 21 GLU HG3 H 1 2.0530 . . 2 . . . . 21 GLU HG3 . 16936 1 228 . 1 1 21 21 GLU C C 13 175.3860 . . 1 . . . . 21 GLU C . 16936 1 229 . 1 1 21 21 GLU CA C 13 54.7848 . . 1 . . . . 21 GLU CA . 16936 1 230 . 1 1 21 21 GLU CB C 13 31.8951 . . 1 . . . . 21 GLU CB . 16936 1 231 . 1 1 21 21 GLU CG C 13 36.6867 . . 1 . . . . 21 GLU CG . 16936 1 232 . 1 1 21 21 GLU N N 15 125.0818 . . 1 . . . . 21 GLU N . 16936 1 233 . 1 1 22 22 VAL H H 1 9.1994 . . 1 . . . . 22 VAL HN . 16936 1 234 . 1 1 22 22 VAL HA H 1 4.4413 . . 1 . . . . 22 VAL HA . 16936 1 235 . 1 1 22 22 VAL HB H 1 2.2074 . . 1 . . . . 22 VAL HB . 16936 1 236 . 1 1 22 22 VAL HG11 H 1 1.0590 . . 2 . . . . 22 VAL HG11 . 16936 1 237 . 1 1 22 22 VAL HG12 H 1 1.0590 . . 2 . . . . 22 VAL HG12 . 16936 1 238 . 1 1 22 22 VAL HG13 H 1 1.0590 . . 2 . . . . 22 VAL HG13 . 16936 1 239 . 1 1 22 22 VAL HG21 H 1 1.0770 . . 2 . . . . 22 VAL HG21 . 16936 1 240 . 1 1 22 22 VAL HG22 H 1 1.0770 . . 2 . . . . 22 VAL HG22 . 16936 1 241 . 1 1 22 22 VAL HG23 H 1 1.0770 . . 2 . . . . 22 VAL HG23 . 16936 1 242 . 1 1 22 22 VAL C C 13 175.9437 . . 1 . . . . 22 VAL C . 16936 1 243 . 1 1 22 22 VAL CA C 13 61.6693 . . 1 . . . . 22 VAL CA . 16936 1 244 . 1 1 22 22 VAL CB C 13 34.9312 . . 1 . . . . 22 VAL CB . 16936 1 245 . 1 1 22 22 VAL CG1 C 13 21.8280 . . 2 . . . . 22 VAL CG1 . 16936 1 246 . 1 1 22 22 VAL CG2 C 13 21.1640 . . 2 . . . . 22 VAL CG2 . 16936 1 247 . 1 1 22 22 VAL N N 15 127.3399 . . 1 . . . . 22 VAL N . 16936 1 248 . 1 1 23 23 ILE H H 1 8.9298 . . 1 . . . . 23 ILE HN . 16936 1 249 . 1 1 23 23 ILE HA H 1 4.4286 . . 1 . . . . 23 ILE HA . 16936 1 250 . 1 1 23 23 ILE HB H 1 1.8066 . . 1 . . . . 23 ILE HB . 16936 1 251 . 1 1 23 23 ILE HD11 H 1 0.8346 . . 1 . . . . 23 ILE HD11 . 16936 1 252 . 1 1 23 23 ILE HD12 H 1 0.8346 . . 1 . . . . 23 ILE HD12 . 16936 1 253 . 1 1 23 23 ILE HD13 H 1 0.8346 . . 1 . . . . 23 ILE HD13 . 16936 1 254 . 1 1 23 23 ILE HG12 H 1 1.2385 . . 2 . . . . 23 ILE HG11 . 16936 1 255 . 1 1 23 23 ILE HG13 H 1 1.5280 . . 2 . . . . 23 ILE HG12 . 16936 1 256 . 1 1 23 23 ILE HG21 H 1 0.9268 . . 1 . . . . 23 ILE HG21 . 16936 1 257 . 1 1 23 23 ILE HG22 H 1 0.9268 . . 1 . . . . 23 ILE HG22 . 16936 1 258 . 1 1 23 23 ILE HG23 H 1 0.9268 . . 1 . . . . 23 ILE HG23 . 16936 1 259 . 1 1 23 23 ILE C C 13 176.3298 . . 1 . . . . 23 ILE C . 16936 1 260 . 1 1 23 23 ILE CA C 13 60.6096 . . 1 . . . . 23 ILE CA . 16936 1 261 . 1 1 23 23 ILE CB C 13 38.1503 . . 1 . . . . 23 ILE CB . 16936 1 262 . 1 1 23 23 ILE CD1 C 13 12.3974 . . 1 . . . . 23 ILE CD1 . 16936 1 263 . 1 1 23 23 ILE CG1 C 13 28.1744 . . 1 . . . . 23 ILE CG1 . 16936 1 264 . 1 1 23 23 ILE CG2 C 13 17.4192 . . 1 . . . . 23 ILE CG2 . 16936 1 265 . 1 1 23 23 ILE N N 15 130.9782 . . 1 . . . . 23 ILE N . 16936 1 266 . 1 1 24 24 ARG H H 1 9.3375 . . 1 . . . . 24 ARG HN . 16936 1 267 . 1 1 24 24 ARG HA H 1 4.6317 . . 1 . . . . 24 ARG HA . 16936 1 268 . 1 1 24 24 ARG HB2 H 1 1.8134 . . 2 . . . . 24 ARG HB2 . 16936 1 269 . 1 1 24 24 ARG HB3 H 1 1.8134 . . 2 . . . . 24 ARG HB3 . 16936 1 270 . 1 1 24 24 ARG HD2 H 1 2.9650 . . 2 . . . . 24 ARG HD2 . 16936 1 271 . 1 1 24 24 ARG HD3 H 1 3.0570 . . 2 . . . . 24 ARG HD3 . 16936 1 272 . 1 1 24 24 ARG HE H 1 9.713 . . 1 . . . . 24 ARG HE . 16936 1 273 . 1 1 24 24 ARG HG2 H 1 1.9890 . . 2 . . . . 24 ARG HG2 . 16936 1 274 . 1 1 24 24 ARG HG3 H 1 1.9890 . . 2 . . . . 24 ARG HG3 . 16936 1 275 . 1 1 24 24 ARG HH11 H 1 7.592 . . 2 . . . . 24 ARG HH11 . 16936 1 276 . 1 1 24 24 ARG HH12 H 1 7.801 . . 2 . . . . 24 ARG HH12 . 16936 1 277 . 1 1 24 24 ARG C C 13 179.1888 . . 1 . . . . 24 ARG C . 16936 1 278 . 1 1 24 24 ARG CA C 13 58.1981 . . 1 . . . . 24 ARG CA . 16936 1 279 . 1 1 24 24 ARG CB C 13 30.8974 . . 1 . . . . 24 ARG CB . 16936 1 280 . 1 1 24 24 ARG CD C 13 44.5160 . . 1 . . . . 24 ARG CD . 16936 1 281 . 1 1 24 24 ARG CG C 13 27.5344 . . 1 . . . . 24 ARG CG . 16936 1 282 . 1 1 24 24 ARG N N 15 128.1281 . . 1 . . . . 24 ARG N . 16936 1 283 . 1 1 24 24 ARG NE N 15 85.286 . . 1 . . . . 24 ARG NE . 16936 1 284 . 1 1 24 24 ARG NH1 N 15 68.976 . . 2 . . . . 24 ARG NH1 . 16936 1 285 . 1 1 25 25 LYS H H 1 9.0508 . . 1 . . . . 25 LYS HN . 16936 1 286 . 1 1 25 25 LYS HA H 1 4.3908 . . 1 . . . . 25 LYS HA . 16936 1 287 . 1 1 25 25 LYS HB2 H 1 1.9686 . . 2 . . . . 25 LYS HB2 . 16936 1 288 . 1 1 25 25 LYS HB3 H 1 1.9686 . . 2 . . . . 25 LYS HB3 . 16936 1 289 . 1 1 25 25 LYS HD2 H 1 1.7597 . . 2 . . . . 25 LYS HD2 . 16936 1 290 . 1 1 25 25 LYS HD3 H 1 1.7597 . . 2 . . . . 25 LYS HD3 . 16936 1 291 . 1 1 25 25 LYS HE2 H 1 3.1092 . . 2 . . . . 25 LYS HE2 . 16936 1 292 . 1 1 25 25 LYS HE3 H 1 3.1092 . . 2 . . . . 25 LYS HE3 . 16936 1 293 . 1 1 25 25 LYS HG2 H 1 1.5902 . . 2 . . . . 25 LYS HG2 . 16936 1 294 . 1 1 25 25 LYS HG3 H 1 1.6564 . . 2 . . . . 25 LYS HG3 . 16936 1 295 . 1 1 25 25 LYS C C 13 176.5213 . . 1 . . . . 25 LYS C . 16936 1 296 . 1 1 25 25 LYS CA C 13 57.5786 . . 1 . . . . 25 LYS CA . 16936 1 297 . 1 1 25 25 LYS CB C 13 34.5198 . . 1 . . . . 25 LYS CB . 16936 1 298 . 1 1 25 25 LYS CD C 13 28.8823 . . 1 . . . . 25 LYS CD . 16936 1 299 . 1 1 25 25 LYS CE C 13 42.0994 . . 1 . . . . 25 LYS CE . 16936 1 300 . 1 1 25 25 LYS CG C 13 25.0093 . . 1 . . . . 25 LYS CG . 16936 1 301 . 1 1 25 25 LYS N N 15 124.4297 . . 1 . . . . 25 LYS N . 16936 1 302 . 1 1 26 26 SER H H 1 8.4463 . . 1 . . . . 26 SER HN . 16936 1 303 . 1 1 26 26 SER HA H 1 4.8237 . . 1 . . . . 26 SER HA . 16936 1 304 . 1 1 26 26 SER HB2 H 1 3.8724 . . 2 . . . . 26 SER HB2 . 16936 1 305 . 1 1 26 26 SER HB3 H 1 3.8724 . . 2 . . . . 26 SER HB3 . 16936 1 306 . 1 1 26 26 SER C C 13 171.5324 . . 1 . . . . 26 SER C . 16936 1 307 . 1 1 26 26 SER CA C 13 57.7034 . . 1 . . . . 26 SER CA . 16936 1 308 . 1 1 26 26 SER CB C 13 66.2112 . . 1 . . . . 26 SER CB . 16936 1 309 . 1 1 26 26 SER N N 15 116.3606 . . 1 . . . . 26 SER N . 16936 1 310 . 1 1 27 27 GLY H H 1 8.0984 . . 1 . . . . 27 GLY HN . 16936 1 311 . 1 1 27 27 GLY HA2 H 1 3.8535 . . 2 . . . . 27 GLY HA2 . 16936 1 312 . 1 1 27 27 GLY HA3 H 1 4.5307 . . 2 . . . . 27 GLY HA3 . 16936 1 313 . 1 1 27 27 GLY C C 13 176.0384 . . 1 . . . . 27 GLY C . 16936 1 314 . 1 1 27 27 GLY CA C 13 44.0777 . . 1 . . . . 27 GLY CA . 16936 1 315 . 1 1 27 27 GLY N N 15 102.3906 . . 1 . . . . 27 GLY N . 16936 1 316 . 1 1 28 28 LEU H H 1 9.0408 . . 1 . . . . 28 LEU HN . 16936 1 317 . 1 1 28 28 LEU HA H 1 4.1581 . . 1 . . . . 28 LEU HA . 16936 1 318 . 1 1 28 28 LEU HB2 H 1 1.8755 . . 2 . . . . 28 LEU HB2 . 16936 1 319 . 1 1 28 28 LEU HB3 H 1 1.6899 . . 2 . . . . 28 LEU HB3 . 16936 1 320 . 1 1 28 28 LEU HD11 H 1 1.0540 . . 2 . . . . 28 LEU HD11 . 16936 1 321 . 1 1 28 28 LEU HD12 H 1 1.0540 . . 2 . . . . 28 LEU HD12 . 16936 1 322 . 1 1 28 28 LEU HD13 H 1 1.0540 . . 2 . . . . 28 LEU HD13 . 16936 1 323 . 1 1 28 28 LEU HD21 H 1 0.9756 . . 2 . . . . 28 LEU HD21 . 16936 1 324 . 1 1 28 28 LEU HD22 H 1 0.9756 . . 2 . . . . 28 LEU HD22 . 16936 1 325 . 1 1 28 28 LEU HD23 H 1 0.9756 . . 2 . . . . 28 LEU HD23 . 16936 1 326 . 1 1 28 28 LEU HG H 1 1.8490 . . 1 . . . . 28 LEU HG . 16936 1 327 . 1 1 28 28 LEU C C 13 179.3396 . . 1 . . . . 28 LEU C . 16936 1 328 . 1 1 28 28 LEU CA C 13 57.7085 . . 1 . . . . 28 LEU CA . 16936 1 329 . 1 1 28 28 LEU CB C 13 41.8538 . . 1 . . . . 28 LEU CB . 16936 1 330 . 1 1 28 28 LEU CD1 C 13 25.2386 . . 2 . . . . 28 LEU CD1 . 16936 1 331 . 1 1 28 28 LEU CD2 C 13 23.2852 . . 2 . . . . 28 LEU CD2 . 16936 1 332 . 1 1 28 28 LEU CG C 13 27.2680 . . 1 . . . . 28 LEU CG . 16936 1 333 . 1 1 28 28 LEU N N 15 122.5327 . . 1 . . . . 28 LEU N . 16936 1 334 . 1 1 29 29 SER H H 1 8.4783 . . 1 . . . . 29 SER HN . 16936 1 335 . 1 1 29 29 SER HA H 1 4.4689 . . 1 . . . . 29 SER HA . 16936 1 336 . 1 1 29 29 SER HB2 H 1 3.9279 . . 2 . . . . 29 SER HB2 . 16936 1 337 . 1 1 29 29 SER HB3 H 1 4.1974 . . 2 . . . . 29 SER HB3 . 16936 1 338 . 1 1 29 29 SER C C 13 172.8618 . . 1 . . . . 29 SER C . 16936 1 339 . 1 1 29 29 SER CA C 13 57.4537 . . 1 . . . . 29 SER CA . 16936 1 340 . 1 1 29 29 SER CB C 13 63.1548 . . 1 . . . . 29 SER CB . 16936 1 341 . 1 1 29 29 SER N N 15 110.1565 . . 1 . . . . 29 SER N . 16936 1 342 . 1 1 30 30 ALA H H 1 6.9461 . . 1 . . . . 30 ALA HN . 16936 1 343 . 1 1 30 30 ALA HA H 1 3.5073 . . 1 . . . . 30 ALA HA . 16936 1 344 . 1 1 30 30 ALA HB1 H 1 1.1300 . . 1 . . . . 30 ALA HB1 . 16936 1 345 . 1 1 30 30 ALA HB2 H 1 1.1300 . . 1 . . . . 30 ALA HB2 . 16936 1 346 . 1 1 30 30 ALA HB3 H 1 1.1300 . . 1 . . . . 30 ALA HB3 . 16936 1 347 . 1 1 30 30 ALA C C 13 178.3110 . . 1 . . . . 30 ALA C . 16936 1 348 . 1 1 30 30 ALA CA C 13 54.3781 . . 1 . . . . 30 ALA CA . 16936 1 349 . 1 1 30 30 ALA CB C 13 17.7455 . . 1 . . . . 30 ALA CB . 16936 1 350 . 1 1 30 30 ALA N N 15 123.8083 . . 1 . . . . 30 ALA N . 16936 1 351 . 1 1 31 31 GLY H H 1 8.4835 . . 1 . . . . 31 GLY HN . 16936 1 352 . 1 1 31 31 GLY HA2 H 1 3.4808 . . 2 . . . . 31 GLY HA2 . 16936 1 353 . 1 1 31 31 GLY HA3 H 1 4.5416 . . 2 . . . . 31 GLY HA3 . 16936 1 354 . 1 1 31 31 GLY C C 13 174.8039 . . 1 . . . . 31 GLY C . 16936 1 355 . 1 1 31 31 GLY CA C 13 45.0937 . . 1 . . . . 31 GLY CA . 16936 1 356 . 1 1 31 31 GLY N N 15 111.3398 . . 1 . . . . 31 GLY N . 16936 1 357 . 1 1 32 32 LYS H H 1 8.1092 . . 1 . . . . 32 LYS HN . 16936 1 358 . 1 1 32 32 LYS HA H 1 4.4481 . . 1 . . . . 32 LYS HA . 16936 1 359 . 1 1 32 32 LYS HB2 H 1 1.9564 . . 2 . . . . 32 LYS HB2 . 16936 1 360 . 1 1 32 32 LYS HB3 H 1 1.9564 . . 2 . . . . 32 LYS HB3 . 16936 1 361 . 1 1 32 32 LYS HD2 H 1 1.5762 . . 2 . . . . 32 LYS HD2 . 16936 1 362 . 1 1 32 32 LYS HD3 H 1 1.7037 . . 2 . . . . 32 LYS HD3 . 16936 1 363 . 1 1 32 32 LYS HE2 H 1 2.9910 . . 2 . . . . 32 LYS HE2 . 16936 1 364 . 1 1 32 32 LYS HE3 H 1 2.9910 . . 2 . . . . 32 LYS HE3 . 16936 1 365 . 1 1 32 32 LYS HG2 H 1 1.4590 . . 2 . . . . 32 LYS HG2 . 16936 1 366 . 1 1 32 32 LYS HG3 H 1 1.6090 . . 2 . . . . 32 LYS HG3 . 16936 1 367 . 1 1 32 32 LYS C C 13 174.6413 . . 1 . . . . 32 LYS C . 16936 1 368 . 1 1 32 32 LYS CA C 13 57.0191 . . 1 . . . . 32 LYS CA . 16936 1 369 . 1 1 32 32 LYS CB C 13 33.9340 . . 1 . . . . 32 LYS CB . 16936 1 370 . 1 1 32 32 LYS CD C 13 30.3512 . . 1 . . . . 32 LYS CD . 16936 1 371 . 1 1 32 32 LYS CE C 13 42.1129 . . 1 . . . . 32 LYS CE . 16936 1 372 . 1 1 32 32 LYS CG C 13 25.5769 . . 1 . . . . 32 LYS CG . 16936 1 373 . 1 1 32 32 LYS N N 15 122.8217 . . 1 . . . . 32 LYS N . 16936 1 374 . 1 1 33 33 SER H H 1 8.6508 . . 1 . . . . 33 SER HN . 16936 1 375 . 1 1 33 33 SER HA H 1 5.4101 . . 1 . . . . 33 SER HA . 16936 1 376 . 1 1 33 33 SER HB2 H 1 3.7085 . . 2 . . . . 33 SER HB2 . 16936 1 377 . 1 1 33 33 SER HB3 H 1 3.7085 . . 2 . . . . 33 SER HB3 . 16936 1 378 . 1 1 33 33 SER C C 13 173.7571 . . 1 . . . . 33 SER C . 16936 1 379 . 1 1 33 33 SER CA C 13 57.0187 . . 1 . . . . 33 SER CA . 16936 1 380 . 1 1 33 33 SER CB C 13 65.7954 . . 1 . . . . 33 SER CB . 16936 1 381 . 1 1 33 33 SER N N 15 117.1640 . . 1 . . . . 33 SER N . 16936 1 382 . 1 1 34 34 ASP H H 1 8.7491 . . 1 . . . . 34 ASP HN . 16936 1 383 . 1 1 34 34 ASP HA H 1 5.0150 . . 1 . . . . 34 ASP HA . 16936 1 384 . 1 1 34 34 ASP HB2 H 1 1.9784 . . 2 . . . . 34 ASP HB2 . 16936 1 385 . 1 1 34 34 ASP HB3 H 1 2.3530 . . 2 . . . . 34 ASP HB3 . 16936 1 386 . 1 1 34 34 ASP C C 13 173.3396 . . 1 . . . . 34 ASP C . 16936 1 387 . 1 1 34 34 ASP CA C 13 53.4873 . . 1 . . . . 34 ASP CA . 16936 1 388 . 1 1 34 34 ASP CB C 13 45.1133 . . 1 . . . . 34 ASP CB . 16936 1 389 . 1 1 34 34 ASP N N 15 122.6696 . . 1 . . . . 34 ASP N . 16936 1 390 . 1 1 35 35 VAL H H 1 8.2008 . . 1 . . . . 35 VAL HN . 16936 1 391 . 1 1 35 35 VAL HA H 1 4.4760 . . 1 . . . . 35 VAL HA . 16936 1 392 . 1 1 35 35 VAL HB H 1 1.8695 . . 1 . . . . 35 VAL HB . 16936 1 393 . 1 1 35 35 VAL HG11 H 1 0.5403 . . 2 . . . . 35 VAL HG11 . 16936 1 394 . 1 1 35 35 VAL HG12 H 1 0.5403 . . 2 . . . . 35 VAL HG12 . 16936 1 395 . 1 1 35 35 VAL HG13 H 1 0.5403 . . 2 . . . . 35 VAL HG13 . 16936 1 396 . 1 1 35 35 VAL HG21 H 1 0.9203 . . 2 . . . . 35 VAL HG21 . 16936 1 397 . 1 1 35 35 VAL HG22 H 1 0.9203 . . 2 . . . . 35 VAL HG22 . 16936 1 398 . 1 1 35 35 VAL HG23 H 1 0.9203 . . 2 . . . . 35 VAL HG23 . 16936 1 399 . 1 1 35 35 VAL C C 13 173.5323 . . 1 . . . . 35 VAL C . 16936 1 400 . 1 1 35 35 VAL CA C 13 61.6196 . . 1 . . . . 35 VAL CA . 16936 1 401 . 1 1 35 35 VAL CB C 13 33.4102 . . 1 . . . . 35 VAL CB . 16936 1 402 . 1 1 35 35 VAL CG1 C 13 22.0554 . . 2 . . . . 35 VAL CG1 . 16936 1 403 . 1 1 35 35 VAL CG2 C 13 22.0833 . . 2 . . . . 35 VAL CG2 . 16936 1 404 . 1 1 35 35 VAL N N 15 121.6379 . . 1 . . . . 35 VAL N . 16936 1 405 . 1 1 36 36 TYR H H 1 8.6579 . . 1 . . . . 36 TYR HN . 16936 1 406 . 1 1 36 36 TYR HA H 1 5.4802 . . 1 . . . . 36 TYR HA . 16936 1 407 . 1 1 36 36 TYR HB2 H 1 2.5854 . . 2 . . . . 36 TYR HB2 . 16936 1 408 . 1 1 36 36 TYR HB3 H 1 2.5854 . . 2 . . . . 36 TYR HB3 . 16936 1 409 . 1 1 36 36 TYR HD1 H 1 7.0540 . . 3 . . . . 36 TYR HD1 . 16936 1 410 . 1 1 36 36 TYR HD2 H 1 7.0540 . . 3 . . . . 36 TYR HD2 . 16936 1 411 . 1 1 36 36 TYR HE1 H 1 6.7380 . . 3 . . . . 36 TYR HE1 . 16936 1 412 . 1 1 36 36 TYR HE2 H 1 6.7380 . . 3 . . . . 36 TYR HE2 . 16936 1 413 . 1 1 36 36 TYR C C 13 174.0382 . . 1 . . . . 36 TYR C . 16936 1 414 . 1 1 36 36 TYR CA C 13 54.8847 . . 1 . . . . 36 TYR CA . 16936 1 415 . 1 1 36 36 TYR CB C 13 43.4123 . . 1 . . . . 36 TYR CB . 16936 1 416 . 1 1 36 36 TYR CD1 C 13 133.3360 . . 3 . . . . 36 TYR CD1 . 16936 1 417 . 1 1 36 36 TYR CD2 C 13 133.3360 . . 3 . . . . 36 TYR CD2 . 16936 1 418 . 1 1 36 36 TYR CE1 C 13 117.3600 . . 3 . . . . 36 TYR CE1 . 16936 1 419 . 1 1 36 36 TYR CE2 C 13 117.3600 . . 3 . . . . 36 TYR CE2 . 16936 1 420 . 1 1 36 36 TYR N N 15 122.7413 . . 1 . . . . 36 TYR N . 16936 1 421 . 1 1 37 37 TYR H H 1 8.5453 . . 1 . . . . 37 TYR HN . 16936 1 422 . 1 1 37 37 TYR HA H 1 5.6322 . . 1 . . . . 37 TYR HA . 16936 1 423 . 1 1 37 37 TYR HB2 H 1 3.2891 . . 2 . . . . 37 TYR HB2 . 16936 1 424 . 1 1 37 37 TYR HB3 H 1 2.8448 . . 2 . . . . 37 TYR HB3 . 16936 1 425 . 1 1 37 37 TYR HD1 H 1 6.8500 . . 3 . . . . 37 TYR HD1 . 16936 1 426 . 1 1 37 37 TYR HD2 H 1 6.8500 . . 3 . . . . 37 TYR HD2 . 16936 1 427 . 1 1 37 37 TYR HE1 H 1 6.0260 . . 3 . . . . 37 TYR HE1 . 16936 1 428 . 1 1 37 37 TYR HE2 H 1 6.0260 . . 3 . . . . 37 TYR HE2 . 16936 1 429 . 1 1 37 37 TYR C C 13 174.9384 . . 1 . . . . 37 TYR C . 16936 1 430 . 1 1 37 37 TYR CA C 13 56.8884 . . 1 . . . . 37 TYR CA . 16936 1 431 . 1 1 37 37 TYR CB C 13 43.6177 . . 1 . . . . 37 TYR CB . 16936 1 432 . 1 1 37 37 TYR CD1 C 13 132.7440 . . 3 . . . . 37 TYR CD1 . 16936 1 433 . 1 1 37 37 TYR CD2 C 13 132.7440 . . 3 . . . . 37 TYR CD2 . 16936 1 434 . 1 1 37 37 TYR CE1 C 13 117.5560 . . 3 . . . . 37 TYR CE1 . 16936 1 435 . 1 1 37 37 TYR CE2 C 13 117.5560 . . 3 . . . . 37 TYR CE2 . 16936 1 436 . 1 1 37 37 TYR N N 15 116.6229 . . 1 . . . . 37 TYR N . 16936 1 437 . 1 1 38 38 PHE H H 1 9.5843 . . 1 . . . . 38 PHE HN . 16936 1 438 . 1 1 38 38 PHE HA H 1 5.7325 . . 1 . . . . 38 PHE HA . 16936 1 439 . 1 1 38 38 PHE HB2 H 1 2.6159 . . 2 . . . . 38 PHE HB2 . 16936 1 440 . 1 1 38 38 PHE HB3 H 1 2.7419 . . 2 . . . . 38 PHE HB3 . 16936 1 441 . 1 1 38 38 PHE HD1 H 1 6.8700 . . 3 . . . . 38 PHE HD1 . 16936 1 442 . 1 1 38 38 PHE HD2 H 1 6.8700 . . 3 . . . . 38 PHE HD2 . 16936 1 443 . 1 1 38 38 PHE HE1 H 1 7.2660 . . 3 . . . . 38 PHE HE1 . 16936 1 444 . 1 1 38 38 PHE HE2 H 1 7.2600 . . 3 . . . . 38 PHE HE2 . 16936 1 445 . 1 1 38 38 PHE C C 13 175.3126 . . 1 . . . . 38 PHE C . 16936 1 446 . 1 1 38 38 PHE CA C 13 55.7915 . . 1 . . . . 38 PHE CA . 16936 1 447 . 1 1 38 38 PHE CB C 13 42.4821 . . 1 . . . . 38 PHE CB . 16936 1 448 . 1 1 38 38 PHE CD1 C 13 131.2000 . . 3 . . . . 38 PHE CD1 . 16936 1 449 . 1 1 38 38 PHE CD2 C 13 131.200 . . 3 . . . . 38 PHE CD2 . 16936 1 450 . 1 1 38 38 PHE CE1 C 13 131.2000 . . 3 . . . . 38 PHE CE1 . 16936 1 451 . 1 1 38 38 PHE CE2 C 13 131.200 . . 3 . . . . 38 PHE CE2 . 16936 1 452 . 1 1 38 38 PHE N N 15 118.6463 . . 1 . . . . 38 PHE N . 16936 1 453 . 1 1 39 39 SER H H 1 8.9930 . . 1 . . . . 39 SER HN . 16936 1 454 . 1 1 39 39 SER HA H 1 2.0050 . . 1 . . . . 39 SER HA . 16936 1 455 . 1 1 39 39 SER HB2 H 1 3.3050 . . 2 . . . . 39 SER HB2 . 16936 1 456 . 1 1 39 39 SER HB3 H 1 3.8290 . . 2 . . . . 39 SER HB3 . 16936 1 457 . 1 1 39 39 SER CA C 13 55.5616 . . 1 . . . . 39 SER CA . 16936 1 458 . 1 1 39 39 SER CB C 13 62.8246 . . 1 . . . . 39 SER CB . 16936 1 459 . 1 1 39 39 SER N N 15 119.1746 . . 1 . . . . 39 SER N . 16936 1 460 . 1 1 40 40 PRO HA H 1 4.1852 . . 1 . . . . 40 PRO HA . 16936 1 461 . 1 1 40 40 PRO HB2 H 1 1.9150 . . 2 . . . . 40 PRO HB2 . 16936 1 462 . 1 1 40 40 PRO HB3 H 1 2.3950 . . 2 . . . . 40 PRO HB3 . 16936 1 463 . 1 1 40 40 PRO HD2 H 1 1.6337 . . 2 . . . . 40 PRO HD2 . 16936 1 464 . 1 1 40 40 PRO HD3 H 1 3.2323 . . 2 . . . . 40 PRO HD3 . 16936 1 465 . 1 1 40 40 PRO HG2 H 1 1.7490 . . 2 . . . . 40 PRO HG2 . 16936 1 466 . 1 1 40 40 PRO HG3 H 1 2.1100 . . 2 . . . . 40 PRO HG3 . 16936 1 467 . 1 1 40 40 PRO CA C 13 64.9080 . . 1 . . . . 40 PRO CA . 16936 1 468 . 1 1 40 40 PRO CB C 13 31.6306 . . 1 . . . . 40 PRO CB . 16936 1 469 . 1 1 40 40 PRO CD C 13 49.0928 . . 1 . . . . 40 PRO CD . 16936 1 470 . 1 1 40 40 PRO CG C 13 27.8802 . . 1 . . . . 40 PRO CG . 16936 1 471 . 1 1 41 41 SER HA H 1 4.4809 . . 1 . . . . 41 SER HA . 16936 1 472 . 1 1 41 41 SER HB2 H 1 4.1044 . . 2 . . . . 41 SER HB2 . 16936 1 473 . 1 1 41 41 SER HB3 H 1 3.8302 . . 2 . . . . 41 SER HB3 . 16936 1 474 . 1 1 41 41 SER C C 13 174.9452 . . 1 . . . . 41 SER C . 16936 1 475 . 1 1 41 41 SER CA C 13 57.8085 . . 1 . . . . 41 SER CA . 16936 1 476 . 1 1 41 41 SER CB C 13 63.5785 . . 1 . . . . 41 SER CB . 16936 1 477 . 1 1 42 42 GLY H H 1 8.3484 . . 1 . . . . 42 GLY HN . 16936 1 478 . 1 1 42 42 GLY HA2 H 1 4.3022 . . 2 . . . . 42 GLY HA2 . 16936 1 479 . 1 1 42 42 GLY HA3 H 1 3.5842 . . 2 . . . . 42 GLY HA3 . 16936 1 480 . 1 1 42 42 GLY C C 13 174.0215 . . 1 . . . . 42 GLY C . 16936 1 481 . 1 1 42 42 GLY CA C 13 45.4679 . . 1 . . . . 42 GLY CA . 16936 1 482 . 1 1 42 42 GLY N N 15 111.8216 . . 1 . . . . 42 GLY N . 16936 1 483 . 1 1 43 43 LYS H H 1 7.4482 . . 1 . . . . 43 LYS HN . 16936 1 484 . 1 1 43 43 LYS HA H 1 4.1425 . . 1 . . . . 43 LYS HA . 16936 1 485 . 1 1 43 43 LYS HB2 H 1 1.5254 . . 2 . . . . 43 LYS HB2 . 16936 1 486 . 1 1 43 43 LYS HB3 H 1 1.5254 . . 2 . . . . 43 LYS HB3 . 16936 1 487 . 1 1 43 43 LYS HD2 H 1 1.4450 . . 2 . . . . 43 LYS HD2 . 16936 1 488 . 1 1 43 43 LYS HD3 H 1 1.4450 . . 2 . . . . 43 LYS HD3 . 16936 1 489 . 1 1 43 43 LYS HE2 H 1 2.7920 . . 2 . . . . 43 LYS HE2 . 16936 1 490 . 1 1 43 43 LYS HE3 H 1 2.7920 . . 2 . . . . 43 LYS HE3 . 16936 1 491 . 1 1 43 43 LYS HG2 H 1 0.9180 . . 2 . . . . 43 LYS HG2 . 16936 1 492 . 1 1 43 43 LYS HG3 H 1 1.2370 . . 2 . . . . 43 LYS HG3 . 16936 1 493 . 1 1 43 43 LYS C C 13 174.1799 . . 1 . . . . 43 LYS C . 16936 1 494 . 1 1 43 43 LYS CA C 13 56.3303 . . 1 . . . . 43 LYS CA . 16936 1 495 . 1 1 43 43 LYS CB C 13 32.8206 . . 1 . . . . 43 LYS CB . 16936 1 496 . 1 1 43 43 LYS CD C 13 28.8047 . . 1 . . . . 43 LYS CD . 16936 1 497 . 1 1 43 43 LYS CE C 13 42.0980 . . 1 . . . . 43 LYS CE . 16936 1 498 . 1 1 43 43 LYS CG C 13 24.8024 . . 1 . . . . 43 LYS CG . 16936 1 499 . 1 1 43 43 LYS N N 15 122.0059 . . 1 . . . . 43 LYS N . 16936 1 500 . 1 1 44 44 LYS H H 1 8.0948 . . 1 . . . . 44 LYS HN . 16936 1 501 . 1 1 44 44 LYS HA H 1 4.5188 . . 1 . . . . 44 LYS HA . 16936 1 502 . 1 1 44 44 LYS HB2 H 1 1.5524 . . 2 . . . . 44 LYS HB2 . 16936 1 503 . 1 1 44 44 LYS HB3 H 1 1.5524 . . 2 . . . . 44 LYS HB3 . 16936 1 504 . 1 1 44 44 LYS HD2 H 1 1.3055 . . 2 . . . . 44 LYS HD2 . 16936 1 505 . 1 1 44 44 LYS HD3 H 1 1.3055 . . 2 . . . . 44 LYS HD3 . 16936 1 506 . 1 1 44 44 LYS HE2 H 1 2.1607 . . 2 . . . . 44 LYS HE2 . 16936 1 507 . 1 1 44 44 LYS HE3 H 1 2.2825 . . 2 . . . . 44 LYS HE3 . 16936 1 508 . 1 1 44 44 LYS HG2 H 1 0.5370 . . 2 . . . . 44 LYS HG2 . 16936 1 509 . 1 1 44 44 LYS HG3 H 1 0.7370 . . 2 . . . . 44 LYS HG3 . 16936 1 510 . 1 1 44 44 LYS C C 13 175.7774 . . 1 . . . . 44 LYS C . 16936 1 511 . 1 1 44 44 LYS CA C 13 55.7788 . . 1 . . . . 44 LYS CA . 16936 1 512 . 1 1 44 44 LYS CB C 13 35.3262 . . 1 . . . . 44 LYS CB . 16936 1 513 . 1 1 44 44 LYS CD C 13 29.6233 . . 1 . . . . 44 LYS CD . 16936 1 514 . 1 1 44 44 LYS CE C 13 41.5342 . . 1 . . . . 44 LYS CE . 16936 1 515 . 1 1 44 44 LYS CG C 13 24.9098 . . 1 . . . . 44 LYS CG . 16936 1 516 . 1 1 44 44 LYS N N 15 125.2472 . . 1 . . . . 44 LYS N . 16936 1 517 . 1 1 45 45 PHE H H 1 9.6857 . . 1 . . . . 45 PHE HN . 16936 1 518 . 1 1 45 45 PHE HA H 1 4.7242 . . 1 . . . . 45 PHE HA . 16936 1 519 . 1 1 45 45 PHE HB2 H 1 3.0680 . . 2 . . . . 45 PHE HB2 . 16936 1 520 . 1 1 45 45 PHE HB3 H 1 3.1670 . . 2 . . . . 45 PHE HB3 . 16936 1 521 . 1 1 45 45 PHE HD1 H 1 7.0290 . . 3 . . . . 45 PHE HD1 . 16936 1 522 . 1 1 45 45 PHE HD2 H 1 7.0290 . . 3 . . . . 45 PHE HD2 . 16936 1 523 . 1 1 45 45 PHE HE1 H 1 7.2260 . . 3 . . . . 45 PHE HE1 . 16936 1 524 . 1 1 45 45 PHE HE2 H 1 7.2260 . . 3 . . . . 45 PHE HE2 . 16936 1 525 . 1 1 45 45 PHE HZ H 1 5.9450 . . 1 . . . . 45 PHE HZ . 16936 1 526 . 1 1 45 45 PHE C C 13 176.5061 . . 1 . . . . 45 PHE C . 16936 1 527 . 1 1 45 45 PHE CA C 13 57.8448 . . 1 . . . . 45 PHE CA . 16936 1 528 . 1 1 45 45 PHE CB C 13 43.1852 . . 1 . . . . 45 PHE CB . 16936 1 529 . 1 1 45 45 PHE CD1 C 13 131.3150 . . 3 . . . . 45 PHE CD1 . 16936 1 530 . 1 1 45 45 PHE CD2 C 13 131.3150 . . 3 . . . . 45 PHE CD2 . 16936 1 531 . 1 1 45 45 PHE CE1 C 13 131.7330 . . 3 . . . . 45 PHE CE1 . 16936 1 532 . 1 1 45 45 PHE CE2 C 13 131.7330 . . 3 . . . . 45 PHE CE2 . 16936 1 533 . 1 1 45 45 PHE CZ C 13 129.2910 . . 1 . . . . 45 PHE CZ . 16936 1 534 . 1 1 45 45 PHE N N 15 124.7352 . . 1 . . . . 45 PHE N . 16936 1 535 . 1 1 46 46 ARG H H 1 9.3215 . . 1 . . . . 46 ARG HN . 16936 1 536 . 1 1 46 46 ARG HA H 1 5.3540 . . 1 . . . . 46 ARG HA . 16936 1 537 . 1 1 46 46 ARG HB2 H 1 2.0532 . . 2 . . . . 46 ARG HB1 . 16936 1 538 . 1 1 46 46 ARG HB3 H 1 2.2664 . . 2 . . . . 46 ARG HB2 . 16936 1 539 . 1 1 46 46 ARG HD2 H 1 3.2740 . . 2 . . . . 46 ARG HD1 . 16936 1 540 . 1 1 46 46 ARG HD3 H 1 3.4520 . . 2 . . . . 46 ARG HD2 . 16936 1 541 . 1 1 46 46 ARG HE H 1 6.863 . . 1 . . . . 46 ARG HE . 16936 1 542 . 1 1 46 46 ARG HG2 H 1 1.6930 . . 2 . . . . 46 ARG HG1 . 16936 1 543 . 1 1 46 46 ARG HG3 H 1 1.8540 . . 2 . . . . 46 ARG HG2 . 16936 1 544 . 1 1 46 46 ARG C C 13 175.1444 . . 1 . . . . 46 ARG C . 16936 1 545 . 1 1 46 46 ARG CA C 13 55.1910 . . 1 . . . . 46 ARG CA . 16936 1 546 . 1 1 46 46 ARG CB C 13 34.0111 . . 1 . . . . 46 ARG CB . 16936 1 547 . 1 1 46 46 ARG CD C 13 44.7620 . . 1 . . . . 46 ARG CD . 16936 1 548 . 1 1 46 46 ARG CG C 13 26.3459 . . 1 . . . . 46 ARG CG . 16936 1 549 . 1 1 46 46 ARG N N 15 116.3891 . . 1 . . . . 46 ARG N . 16936 1 550 . 1 1 46 46 ARG NE N 15 81.078 . . 1 . . . . 46 ARG NE . 16936 1 551 . 1 1 47 47 SER H H 1 7.8393 . . 1 . . . . 47 SER HN . 16936 1 552 . 1 1 47 47 SER HA H 1 3.9989 . . 1 . . . . 47 SER HA . 16936 1 553 . 1 1 47 47 SER HB2 H 1 3.8710 . . 2 . . . . 47 SER HB2 . 16936 1 554 . 1 1 47 47 SER HB3 H 1 4.2470 . . 2 . . . . 47 SER HB3 . 16936 1 555 . 1 1 47 47 SER C C 13 172.6815 . . 1 . . . . 47 SER C . 16936 1 556 . 1 1 47 47 SER CA C 13 56.7343 . . 1 . . . . 47 SER CA . 16936 1 557 . 1 1 47 47 SER CB C 13 66.5672 . . 1 . . . . 47 SER CB . 16936 1 558 . 1 1 47 47 SER N N 15 113.5747 . . 1 . . . . 47 SER N . 16936 1 559 . 1 1 48 48 LYS H H 1 9.0790 . . 1 . . . . 48 LYS HN . 16936 1 560 . 1 1 48 48 LYS HA H 1 4.0865 . . 1 . . . . 48 LYS HA . 16936 1 561 . 1 1 48 48 LYS HB2 H 1 1.7610 . . 2 . . . . 48 LYS HB2 . 16936 1 562 . 1 1 48 48 LYS HB3 H 1 2.2740 . . 2 . . . . 48 LYS HB3 . 16936 1 563 . 1 1 48 48 LYS HD2 H 1 1.5230 . . 2 . . . . 48 LYS HD2 . 16936 1 564 . 1 1 48 48 LYS HD3 H 1 1.6140 . . 2 . . . . 48 LYS HD3 . 16936 1 565 . 1 1 48 48 LYS HE2 H 1 3.2220 . . 2 . . . . 48 LYS HE2 . 16936 1 566 . 1 1 48 48 LYS HE3 H 1 3.2220 . . 2 . . . . 48 LYS HE3 . 16936 1 567 . 1 1 48 48 LYS CA C 13 61.8010 . . 1 . . . . 48 LYS CA . 16936 1 568 . 1 1 48 48 LYS CB C 13 30.0158 . . 1 . . . . 48 LYS CB . 16936 1 569 . 1 1 48 48 LYS CD C 13 26.9994 . . 1 . . . . 48 LYS CD . 16936 1 570 . 1 1 48 48 LYS CE C 13 43.2759 . . 1 . . . . 48 LYS CE . 16936 1 571 . 1 1 48 48 LYS CG C 13 23.3766 . . 1 . . . . 48 LYS CG . 16936 1 572 . 1 1 48 48 LYS N N 15 123.0457 . . 1 . . . . 48 LYS N . 16936 1 573 . 1 1 49 49 PRO HA H 1 4.3790 . . 1 . . . . 49 PRO HA . 16936 1 574 . 1 1 49 49 PRO HB2 H 1 1.9098 . . 2 . . . . 49 PRO HB2 . 16936 1 575 . 1 1 49 49 PRO HB3 H 1 2.3793 . . 2 . . . . 49 PRO HB3 . 16936 1 576 . 1 1 49 49 PRO HD2 H 1 3.8920 . . 2 . . . . 49 PRO HD2 . 16936 1 577 . 1 1 49 49 PRO HD3 H 1 4.1090 . . 2 . . . . 49 PRO HD3 . 16936 1 578 . 1 1 49 49 PRO HG2 H 1 2.0190 . . 2 . . . . 49 PRO HG2 . 16936 1 579 . 1 1 49 49 PRO HG3 H 1 2.1390 . . 2 . . . . 49 PRO HG3 . 16936 1 580 . 1 1 49 49 PRO C C 13 179.6504 . . 1 . . . . 49 PRO C . 16936 1 581 . 1 1 49 49 PRO CA C 13 66.0627 . . 1 . . . . 49 PRO CA . 16936 1 582 . 1 1 49 49 PRO CB C 13 31.4395 . . 1 . . . . 49 PRO CB . 16936 1 583 . 1 1 49 49 PRO CD C 13 50.1369 . . 1 . . . . 49 PRO CD . 16936 1 584 . 1 1 49 49 PRO CG C 13 28.8263 . . 1 . . . . 49 PRO CG . 16936 1 585 . 1 1 50 50 GLN H H 1 7.4779 . . 1 . . . . 50 GLN HN . 16936 1 586 . 1 1 50 50 GLN HA H 1 4.1520 . . 1 . . . . 50 GLN HA . 16936 1 587 . 1 1 50 50 GLN HB2 H 1 2.4147 . . 2 . . . . 50 GLN HB2 . 16936 1 588 . 1 1 50 50 GLN HB3 H 1 2.5688 . . 2 . . . . 50 GLN HB3 . 16936 1 589 . 1 1 50 50 GLN HE21 H 1 7.1240 . . 2 . . . . 50 GLN HE21 . 16936 1 590 . 1 1 50 50 GLN HE22 H 1 7.7860 . . 2 . . . . 50 GLN HE22 . 16936 1 591 . 1 1 50 50 GLN HG2 H 1 2.6083 . . 2 . . . . 50 GLN HG2 . 16936 1 592 . 1 1 50 50 GLN HG3 H 1 2.8967 . . 2 . . . . 50 GLN HG3 . 16936 1 593 . 1 1 50 50 GLN C C 13 179.6719 . . 1 . . . . 50 GLN C . 16936 1 594 . 1 1 50 50 GLN CA C 13 59.2963 . . 1 . . . . 50 GLN CA . 16936 1 595 . 1 1 50 50 GLN CB C 13 29.3055 . . 1 . . . . 50 GLN CB . 16936 1 596 . 1 1 50 50 GLN CG C 13 34.0581 . . 1 . . . . 50 GLN CG . 16936 1 597 . 1 1 50 50 GLN N N 15 116.0283 . . 1 . . . . 50 GLN N . 16936 1 598 . 1 1 50 50 GLN NE2 N 15 112.8300 . . 1 . . . . 50 GLN NE2 . 16936 1 599 . 1 1 51 51 LEU H H 1 8.0646 . . 1 . . . . 51 LEU HN . 16936 1 600 . 1 1 51 51 LEU HA H 1 3.7569 . . 1 . . . . 51 LEU HA . 16936 1 601 . 1 1 51 51 LEU HB2 H 1 1.6351 . . 2 . . . . 51 LEU HB2 . 16936 1 602 . 1 1 51 51 LEU HB3 H 1 1.6351 . . 2 . . . . 51 LEU HB3 . 16936 1 603 . 1 1 51 51 LEU HD11 H 1 0.1595 . . 2 . . . . 51 LEU HD11 . 16936 1 604 . 1 1 51 51 LEU HD12 H 1 0.1595 . . 2 . . . . 51 LEU HD12 . 16936 1 605 . 1 1 51 51 LEU HD13 H 1 0.1595 . . 2 . . . . 51 LEU HD13 . 16936 1 606 . 1 1 51 51 LEU HD21 H 1 0.1595 . . 2 . . . . 51 LEU HD21 . 16936 1 607 . 1 1 51 51 LEU HD22 H 1 0.1595 . . 2 . . . . 51 LEU HD22 . 16936 1 608 . 1 1 51 51 LEU HD23 H 1 0.1595 . . 2 . . . . 51 LEU HD23 . 16936 1 609 . 1 1 51 51 LEU HG H 1 0.1590 . . 1 . . . . 51 LEU HG . 16936 1 610 . 1 1 51 51 LEU C C 13 177.9862 . . 1 . . . . 51 LEU C . 16936 1 611 . 1 1 51 51 LEU CA C 13 58.1280 . . 1 . . . . 51 LEU CA . 16936 1 612 . 1 1 51 51 LEU CB C 13 43.4789 . . 1 . . . . 51 LEU CB . 16936 1 613 . 1 1 51 51 LEU CD1 C 13 25.6418 . . 2 . . . . 51 LEU CD1 . 16936 1 614 . 1 1 51 51 LEU CD2 C 13 25.6418 . . 2 . . . . 51 LEU CD2 . 16936 1 615 . 1 1 51 51 LEU CG C 13 31.3163 . . 1 . . . . 51 LEU CG . 16936 1 616 . 1 1 51 51 LEU N N 15 121.9507 . . 1 . . . . 51 LEU N . 16936 1 617 . 1 1 52 52 ALA H H 1 9.0150 . . 1 . . . . 52 ALA HN . 16936 1 618 . 1 1 52 52 ALA HA H 1 4.0000 . . 1 . . . . 52 ALA HA . 16936 1 619 . 1 1 52 52 ALA HB1 H 1 1.4112 . . 1 . . . . 52 ALA HB1 . 16936 1 620 . 1 1 52 52 ALA HB2 H 1 1.4112 . . 1 . . . . 52 ALA HB2 . 16936 1 621 . 1 1 52 52 ALA HB3 H 1 1.4112 . . 1 . . . . 52 ALA HB3 . 16936 1 622 . 1 1 52 52 ALA C C 13 181.4775 . . 1 . . . . 52 ALA C . 16936 1 623 . 1 1 52 52 ALA CA C 13 54.7581 . . 1 . . . . 52 ALA CA . 16936 1 624 . 1 1 52 52 ALA CB C 13 18.3023 . . 1 . . . . 52 ALA CB . 16936 1 625 . 1 1 52 52 ALA N N 15 120.9388 . . 1 . . . . 52 ALA N . 16936 1 626 . 1 1 53 53 ARG H H 1 8.0105 . . 1 . . . . 53 ARG HN . 16936 1 627 . 1 1 53 53 ARG HA H 1 4.0846 . . 1 . . . . 53 ARG HA . 16936 1 628 . 1 1 53 53 ARG HB2 H 1 2.0186 . . 2 . . . . 53 ARG HB2 . 16936 1 629 . 1 1 53 53 ARG HB3 H 1 2.0186 . . 2 . . . . 53 ARG HB3 . 16936 1 630 . 1 1 53 53 ARG HD2 H 1 3.2620 . . 2 . . . . 53 ARG HD2 . 16936 1 631 . 1 1 53 53 ARG HD3 H 1 3.3593 . . 2 . . . . 53 ARG HD3 . 16936 1 632 . 1 1 53 53 ARG HG2 H 1 1.7230 . . 2 . . . . 53 ARG HG2 . 16936 1 633 . 1 1 53 53 ARG HG3 H 1 1.9290 . . 2 . . . . 53 ARG HG3 . 16936 1 634 . 1 1 53 53 ARG C C 13 177.8493 . . 1 . . . . 53 ARG C . 16936 1 635 . 1 1 53 53 ARG CA C 13 59.0192 . . 1 . . . . 53 ARG CA . 16936 1 636 . 1 1 53 53 ARG CB C 13 30.6200 . . 1 . . . . 53 ARG CB . 16936 1 637 . 1 1 53 53 ARG CD C 13 43.8290 . . 1 . . . . 53 ARG CD . 16936 1 638 . 1 1 53 53 ARG CG C 13 28.1832 . . 1 . . . . 53 ARG CG . 16936 1 639 . 1 1 53 53 ARG N N 15 117.6261 . . 1 . . . . 53 ARG N . 16936 1 640 . 1 1 54 54 TYR H H 1 7.5080 . . 1 . . . . 54 TYR HN . 16936 1 641 . 1 1 54 54 TYR HA H 1 4.4056 . . 1 . . . . 54 TYR HA . 16936 1 642 . 1 1 54 54 TYR HB2 H 1 3.4267 . . 2 . . . . 54 TYR HB2 . 16936 1 643 . 1 1 54 54 TYR HB3 H 1 2.8874 . . 2 . . . . 54 TYR HB3 . 16936 1 644 . 1 1 54 54 TYR HD1 H 1 7.2400 . . 3 . . . . 54 TYR HD1 . 16936 1 645 . 1 1 54 54 TYR HD2 H 1 7.2400 . . 3 . . . . 54 TYR HD2 . 16936 1 646 . 1 1 54 54 TYR HE1 H 1 7.1160 . . 3 . . . . 54 TYR HE1 . 16936 1 647 . 1 1 54 54 TYR HE2 H 1 7.1160 . . 3 . . . . 54 TYR HE2 . 16936 1 648 . 1 1 54 54 TYR C C 13 177.6223 . . 1 . . . . 54 TYR C . 16936 1 649 . 1 1 54 54 TYR CA C 13 60.9080 . . 1 . . . . 54 TYR CA . 16936 1 650 . 1 1 54 54 TYR CB C 13 40.5899 . . 1 . . . . 54 TYR CB . 16936 1 651 . 1 1 54 54 TYR CD1 C 13 133.6690 . . 3 . . . . 54 TYR CD1 . 16936 1 652 . 1 1 54 54 TYR CD2 C 13 133.6690 . . 3 . . . . 54 TYR CD2 . 16936 1 653 . 1 1 54 54 TYR CE1 C 13 118.2920 . . 3 . . . . 54 TYR CE1 . 16936 1 654 . 1 1 54 54 TYR CE2 C 13 118.2920 . . 3 . . . . 54 TYR CE2 . 16936 1 655 . 1 1 54 54 TYR N N 15 119.0165 . . 1 . . . . 54 TYR N . 16936 1 656 . 1 1 55 55 LEU H H 1 8.4174 . . 1 . . . . 55 LEU HN . 16936 1 657 . 1 1 55 55 LEU HA H 1 4.0509 . . 1 . . . . 55 LEU HA . 16936 1 658 . 1 1 55 55 LEU HB2 H 1 1.1934 . . 2 . . . . 55 LEU HB2 . 16936 1 659 . 1 1 55 55 LEU HB3 H 1 1.7096 . . 2 . . . . 55 LEU HB3 . 16936 1 660 . 1 1 55 55 LEU HD11 H 1 0.1345 . . 2 . . . . 55 LEU HD11 . 16936 1 661 . 1 1 55 55 LEU HD12 H 1 0.1345 . . 2 . . . . 55 LEU HD12 . 16936 1 662 . 1 1 55 55 LEU HD13 H 1 0.1345 . . 2 . . . . 55 LEU HD13 . 16936 1 663 . 1 1 55 55 LEU HD21 H 1 0.7904 . . 2 . . . . 55 LEU HD21 . 16936 1 664 . 1 1 55 55 LEU HD22 H 1 0.7904 . . 2 . . . . 55 LEU HD22 . 16936 1 665 . 1 1 55 55 LEU HD23 H 1 0.7904 . . 2 . . . . 55 LEU HD23 . 16936 1 666 . 1 1 55 55 LEU HG H 1 1.5217 . . 1 . . . . 55 LEU HG . 16936 1 667 . 1 1 55 55 LEU C C 13 178.9429 . . 1 . . . . 55 LEU C . 16936 1 668 . 1 1 55 55 LEU CA C 13 56.1902 . . 1 . . . . 55 LEU CA . 16936 1 669 . 1 1 55 55 LEU CB C 13 43.0109 . . 1 . . . . 55 LEU CB . 16936 1 670 . 1 1 55 55 LEU CD1 C 13 25.6915 . . 2 . . . . 55 LEU CD1 . 16936 1 671 . 1 1 55 55 LEU CD2 C 13 23.2725 . . 2 . . . . 55 LEU CD2 . 16936 1 672 . 1 1 55 55 LEU CG C 13 27.4323 . . 1 . . . . 55 LEU CG . 16936 1 673 . 1 1 55 55 LEU N N 15 117.8374 . . 1 . . . . 55 LEU N . 16936 1 674 . 1 1 56 56 GLY H H 1 7.9042 . . 1 . . . . 56 GLY HN . 16936 1 675 . 1 1 56 56 GLY HA2 H 1 3.9730 . . 2 . . . . 56 GLY HA2 . 16936 1 676 . 1 1 56 56 GLY HA3 H 1 3.7933 . . 2 . . . . 56 GLY HA3 . 16936 1 677 . 1 1 56 56 GLY C C 13 174.1731 . . 1 . . . . 56 GLY C . 16936 1 678 . 1 1 56 56 GLY CA C 13 46.1359 . . 1 . . . . 56 GLY CA . 16936 1 679 . 1 1 56 56 GLY N N 15 107.2516 . . 1 . . . . 56 GLY N . 16936 1 680 . 1 1 57 57 ASN H H 1 8.4611 . . 1 . . . . 57 ASN HN . 16936 1 681 . 1 1 57 57 ASN HA H 1 4.5749 . . 1 . . . . 57 ASN HA . 16936 1 682 . 1 1 57 57 ASN HB2 H 1 2.8436 . . 2 . . . . 57 ASN HB2 . 16936 1 683 . 1 1 57 57 ASN HB3 H 1 2.8436 . . 2 . . . . 57 ASN HB3 . 16936 1 684 . 1 1 57 57 ASN HD21 H 1 6.8810 . . 2 . . . . 57 ASN HD21 . 16936 1 685 . 1 1 57 57 ASN HD22 H 1 7.5700 . . 2 . . . . 57 ASN HD22 . 16936 1 686 . 1 1 57 57 ASN C C 13 175.9947 . . 1 . . . . 57 ASN C . 16936 1 687 . 1 1 57 57 ASN CA C 13 53.7030 . . 1 . . . . 57 ASN CA . 16936 1 688 . 1 1 57 57 ASN CB C 13 38.1552 . . 1 . . . . 57 ASN CB . 16936 1 689 . 1 1 57 57 ASN N N 15 118.5345 . . 1 . . . . 57 ASN N . 16936 1 690 . 1 1 57 57 ASN ND2 N 15 111.7840 . . 1 . . . . 57 ASN ND2 . 16936 1 691 . 1 1 58 58 ALA H H 1 7.9222 . . 1 . . . . 58 ALA HN . 16936 1 692 . 1 1 58 58 ALA HA H 1 4.1509 . . 1 . . . . 58 ALA HA . 16936 1 693 . 1 1 58 58 ALA HB1 H 1 1.4429 . . 1 . . . . 58 ALA HB1 . 16936 1 694 . 1 1 58 58 ALA HB2 H 1 1.4429 . . 1 . . . . 58 ALA HB2 . 16936 1 695 . 1 1 58 58 ALA HB3 H 1 1.4429 . . 1 . . . . 58 ALA HB3 . 16936 1 696 . 1 1 58 58 ALA C C 13 177.5053 . . 1 . . . . 58 ALA C . 16936 1 697 . 1 1 58 58 ALA CA C 13 54.1340 . . 1 . . . . 58 ALA CA . 16936 1 698 . 1 1 58 58 ALA CB C 13 19.5328 . . 1 . . . . 58 ALA CB . 16936 1 699 . 1 1 58 58 ALA N N 15 121.0713 . . 1 . . . . 58 ALA N . 16936 1 700 . 1 1 59 59 VAL H H 1 7.0724 . . 1 . . . . 59 VAL HN . 16936 1 701 . 1 1 59 59 VAL HA H 1 4.0846 . . 1 . . . . 59 VAL HA . 16936 1 702 . 1 1 59 59 VAL HB H 1 1.6688 . . 1 . . . . 59 VAL HB . 16936 1 703 . 1 1 59 59 VAL HG11 H 1 0.5697 . . 2 . . . . 59 VAL HG11 . 16936 1 704 . 1 1 59 59 VAL HG12 H 1 0.5697 . . 2 . . . . 59 VAL HG12 . 16936 1 705 . 1 1 59 59 VAL HG13 H 1 0.5697 . . 2 . . . . 59 VAL HG13 . 16936 1 706 . 1 1 59 59 VAL HG21 H 1 0.6613 . . 2 . . . . 59 VAL HG21 . 16936 1 707 . 1 1 59 59 VAL HG22 H 1 0.6613 . . 2 . . . . 59 VAL HG22 . 16936 1 708 . 1 1 59 59 VAL HG23 H 1 0.6613 . . 2 . . . . 59 VAL HG23 . 16936 1 709 . 1 1 59 59 VAL C C 13 173.2703 . . 1 . . . . 59 VAL C . 16936 1 710 . 1 1 59 59 VAL CA C 13 60.3241 . . 1 . . . . 59 VAL CA . 16936 1 711 . 1 1 59 59 VAL CB C 13 34.7682 . . 1 . . . . 59 VAL CB . 16936 1 712 . 1 1 59 59 VAL CG1 C 13 21.1794 . . 2 . . . . 59 VAL CG1 . 16936 1 713 . 1 1 59 59 VAL CG2 C 13 21.0626 . . 2 . . . . 59 VAL CG2 . 16936 1 714 . 1 1 59 59 VAL N N 15 113.3685 . . 1 . . . . 59 VAL N . 16936 1 715 . 1 1 60 60 ASP H H 1 8.3643 . . 1 . . . . 60 ASP HN . 16936 1 716 . 1 1 60 60 ASP HA H 1 4.6512 . . 1 . . . . 60 ASP HA . 16936 1 717 . 1 1 60 60 ASP HB2 H 1 2.5862 . . 2 . . . . 60 ASP HB2 . 16936 1 718 . 1 1 60 60 ASP HB3 H 1 2.8563 . . 2 . . . . 60 ASP HB3 . 16936 1 719 . 1 1 60 60 ASP C C 13 176.8837 . . 1 . . . . 60 ASP C . 16936 1 720 . 1 1 60 60 ASP CA C 13 53.3058 . . 1 . . . . 60 ASP CA . 16936 1 721 . 1 1 60 60 ASP CB C 13 40.6260 . . 1 . . . . 60 ASP CB . 16936 1 722 . 1 1 60 60 ASP N N 15 124.0545 . . 1 . . . . 60 ASP N . 16936 1 723 . 1 1 61 61 LEU H H 1 8.9402 . . 1 . . . . 61 LEU HN . 16936 1 724 . 1 1 61 61 LEU HA H 1 4.3825 . . 1 . . . . 61 LEU HA . 16936 1 725 . 1 1 61 61 LEU HB2 H 1 1.6587 . . 2 . . . . 61 LEU HB2 . 16936 1 726 . 1 1 61 61 LEU HB3 H 1 1.6587 . . 2 . . . . 61 LEU HB3 . 16936 1 727 . 1 1 61 61 LEU HD11 H 1 0.4655 . . 2 . . . . 61 LEU HD11 . 16936 1 728 . 1 1 61 61 LEU HD12 H 1 0.4655 . . 2 . . . . 61 LEU HD12 . 16936 1 729 . 1 1 61 61 LEU HD13 H 1 0.4655 . . 2 . . . . 61 LEU HD13 . 16936 1 730 . 1 1 61 61 LEU HD21 H 1 0.0280 . . 2 . . . . 61 LEU HD21 . 16936 1 731 . 1 1 61 61 LEU HD22 H 1 0.0280 . . 2 . . . . 61 LEU HD22 . 16936 1 732 . 1 1 61 61 LEU HD23 H 1 0.0280 . . 2 . . . . 61 LEU HD23 . 16936 1 733 . 1 1 61 61 LEU HG H 1 1.4230 . . 1 . . . . 61 LEU HG . 16936 1 734 . 1 1 61 61 LEU C C 13 178.6191 . . 1 . . . . 61 LEU C . 16936 1 735 . 1 1 61 61 LEU CA C 13 53.8289 . . 1 . . . . 61 LEU CA . 16936 1 736 . 1 1 61 61 LEU CB C 13 41.2579 . . 1 . . . . 61 LEU CB . 16936 1 737 . 1 1 61 61 LEU CD1 C 13 25.9132 . . 2 . . . . 61 LEU CD1 . 16936 1 738 . 1 1 61 61 LEU CD2 C 13 22.3074 . . 2 . . . . 61 LEU CD2 . 16936 1 739 . 1 1 61 61 LEU CG C 13 26.0688 . . 1 . . . . 61 LEU CG . 16936 1 740 . 1 1 61 61 LEU N N 15 126.1569 . . 1 . . . . 61 LEU N . 16936 1 741 . 1 1 62 62 SER H H 1 8.8129 . . 1 . . . . 62 SER HN . 16936 1 742 . 1 1 62 62 SER HA H 1 4.3895 . . 1 . . . . 62 SER HA . 16936 1 743 . 1 1 62 62 SER C C 13 176.3051 . . 1 . . . . 62 SER C . 16936 1 744 . 1 1 62 62 SER CA C 13 62.7680 . . 1 . . . . 62 SER CA . 16936 1 745 . 1 1 62 62 SER N N 15 119.9649 . . 1 . . . . 62 SER N . 16936 1 746 . 1 1 63 63 CYS H H 1 8.4359 . . 1 . . . . 63 CYS HN . 16936 1 747 . 1 1 63 63 CYS HA H 1 4.6533 . . 1 . . . . 63 CYS HA . 16936 1 748 . 1 1 63 63 CYS HB2 H 1 2.8864 . . 2 . . . . 63 CYS HB2 . 16936 1 749 . 1 1 63 63 CYS HB3 H 1 3.2271 . . 2 . . . . 63 CYS HB3 . 16936 1 750 . 1 1 63 63 CYS C C 13 173.1695 . . 1 . . . . 63 CYS C . 16936 1 751 . 1 1 63 63 CYS CA C 13 57.9799 . . 1 . . . . 63 CYS CA . 16936 1 752 . 1 1 63 63 CYS CB C 13 27.6981 . . 1 . . . . 63 CYS CB . 16936 1 753 . 1 1 63 63 CYS N N 15 117.4173 . . 1 . . . . 63 CYS N . 16936 1 754 . 1 1 64 64 PHE H H 1 7.4779 . . 1 . . . . 64 PHE HN . 16936 1 755 . 1 1 64 64 PHE HA H 1 4.5870 . . 1 . . . . 64 PHE HA . 16936 1 756 . 1 1 64 64 PHE HB2 H 1 2.7000 . . 2 . . . . 64 PHE HB2 . 16936 1 757 . 1 1 64 64 PHE HB3 H 1 2.7000 . . 2 . . . . 64 PHE HB3 . 16936 1 758 . 1 1 64 64 PHE HD1 H 1 6.7440 . . 3 . . . . 64 PHE HD1 . 16936 1 759 . 1 1 64 64 PHE HD2 H 1 6.7440 . . 3 . . . . 64 PHE HD2 . 16936 1 760 . 1 1 64 64 PHE HE1 H 1 6.6700 . . 3 . . . . 64 PHE HE1 . 16936 1 761 . 1 1 64 64 PHE HE2 H 1 6.6700 . . 3 . . . . 64 PHE HE2 . 16936 1 762 . 1 1 64 64 PHE CA C 13 57.6343 . . 1 . . . . 64 PHE CA . 16936 1 763 . 1 1 64 64 PHE CB C 13 41.2197 . . 1 . . . . 64 PHE CB . 16936 1 764 . 1 1 64 64 PHE CD1 C 13 130.9710 . . 3 . . . . 64 PHE CD1 . 16936 1 765 . 1 1 64 64 PHE CD2 C 13 130.9710 . . 3 . . . . 64 PHE CD2 . 16936 1 766 . 1 1 64 64 PHE CE1 C 13 130.4550 . . 3 . . . . 64 PHE CE1 . 16936 1 767 . 1 1 64 64 PHE CE2 C 13 130.4550 . . 3 . . . . 64 PHE CE2 . 16936 1 768 . 1 1 64 64 PHE N N 15 122.4885 . . 1 . . . . 64 PHE N . 16936 1 769 . 1 1 65 65 ASP C C 13 174.2092 . . 1 . . . . 65 ASP C . 16936 1 770 . 1 1 65 65 ASP CA C 13 52.9385 . . 1 . . . . 65 ASP CA . 16936 1 771 . 1 1 66 66 PHE H H 1 8.9332 . . 1 . . . . 66 PHE HN . 16936 1 772 . 1 1 66 66 PHE HA H 1 3.7600 . . 1 . . . . 66 PHE HA . 16936 1 773 . 1 1 66 66 PHE HB2 H 1 3.0000 . . 2 . . . . 66 PHE HB2 . 16936 1 774 . 1 1 66 66 PHE HB3 H 1 3.4200 . . 2 . . . . 66 PHE HB3 . 16936 1 775 . 1 1 66 66 PHE HD1 H 1 7.1080 . . 3 . . . . 66 PHE HD1 . 16936 1 776 . 1 1 66 66 PHE HD2 H 1 7.0180 . . 3 . . . . 66 PHE HD2 . 16936 1 777 . 1 1 66 66 PHE C C 13 176.9260 . . 1 . . . . 66 PHE C . 16936 1 778 . 1 1 66 66 PHE CA C 13 61.6588 . . 1 . . . . 66 PHE CA . 16936 1 779 . 1 1 66 66 PHE CB C 13 41.0960 . . 1 . . . . 66 PHE CB . 16936 1 780 . 1 1 66 66 PHE CD1 C 13 131.9340 . . 3 . . . . 66 PHE CD1 . 16936 1 781 . 1 1 66 66 PHE CD2 C 13 131.9340 . . 3 . . . . 66 PHE CD2 . 16936 1 782 . 1 1 66 66 PHE N N 15 128.3038 . . 1 . . . . 66 PHE N . 16936 1 783 . 1 1 67 67 ARG H H 1 8.7570 . . 1 . . . . 67 ARG HN . 16936 1 784 . 1 1 67 67 ARG HA H 1 4.0590 . . 1 . . . . 67 ARG HA . 16936 1 785 . 1 1 67 67 ARG HB2 H 1 1.9930 . . 2 . . . . 67 ARG HB2 . 16936 1 786 . 1 1 67 67 ARG HB3 H 1 2.2600 . . 2 . . . . 67 ARG HB3 . 16936 1 787 . 1 1 67 67 ARG HD2 H 1 3.3013 . . 2 . . . . 67 ARG HD2 . 16936 1 788 . 1 1 67 67 ARG HD3 H 1 3.3013 . . 2 . . . . 67 ARG HD3 . 16936 1 789 . 1 1 67 67 ARG HE H 1 7.932 . . 1 . . . . 67 ARG HE . 16936 1 790 . 1 1 67 67 ARG HG2 H 1 1.7000 . . 2 . . . . 67 ARG HG2 . 16936 1 791 . 1 1 67 67 ARG HG3 H 1 1.7000 . . 2 . . . . 67 ARG HG3 . 16936 1 792 . 1 1 67 67 ARG HH11 H 1 6.806 . . 2 . . . . 67 ARG HH11 . 16936 1 793 . 1 1 67 67 ARG HH12 H 1 6.806 . . 2 . . . . 67 ARG HH12 . 16936 1 794 . 1 1 67 67 ARG CA C 13 59.2337 . . 1 . . . . 67 ARG CA . 16936 1 795 . 1 1 67 67 ARG CB C 13 29.7488 . . 1 . . . . 67 ARG CB . 16936 1 796 . 1 1 67 67 ARG CD C 13 42.6817 . . 1 . . . . 67 ARG CD . 16936 1 797 . 1 1 67 67 ARG CG C 13 27.2625 . . 1 . . . . 67 ARG CG . 16936 1 798 . 1 1 67 67 ARG N N 15 116.6870 . . 1 . . . . 67 ARG N . 16936 1 799 . 1 1 67 67 ARG NE N 15 84.099 . . 1 . . . . 67 ARG NE . 16936 1 800 . 1 1 67 67 ARG NH1 N 15 70.847 . . 2 . . . . 67 ARG NH1 . 16936 1 801 . 1 1 68 68 THR HA H 1 4.2847 . . 1 . . . . 68 THR HA . 16936 1 802 . 1 1 68 68 THR HB H 1 4.1500 . . 1 . . . . 68 THR HB . 16936 1 803 . 1 1 68 68 THR HG21 H 1 1.1925 . . 1 . . . . 68 THR HG21 . 16936 1 804 . 1 1 68 68 THR HG22 H 1 1.1925 . . 1 . . . . 68 THR HG22 . 16936 1 805 . 1 1 68 68 THR HG23 H 1 1.1925 . . 1 . . . . 68 THR HG23 . 16936 1 806 . 1 1 68 68 THR C C 13 176.8692 . . 1 . . . . 68 THR C . 16936 1 807 . 1 1 68 68 THR CA C 13 62.0618 . . 1 . . . . 68 THR CA . 16936 1 808 . 1 1 68 68 THR CB C 13 70.8830 . . 1 . . . . 68 THR CB . 16936 1 809 . 1 1 68 68 THR CG2 C 13 21.6738 . . 1 . . . . 68 THR CG2 . 16936 1 810 . 1 1 69 69 GLY H H 1 8.4391 . . 1 . . . . 69 GLY HN . 16936 1 811 . 1 1 69 69 GLY HA2 H 1 3.7680 . . 2 . . . . 69 GLY HA2 . 16936 1 812 . 1 1 69 69 GLY HA3 H 1 3.8330 . . 2 . . . . 69 GLY HA3 . 16936 1 813 . 1 1 69 69 GLY CA C 13 47.3051 . . 1 . . . . 69 GLY CA . 16936 1 814 . 1 1 69 69 GLY N N 15 114.3324 . . 1 . . . . 69 GLY N . 16936 1 815 . 1 1 70 70 LYS HA H 1 4.4613 . . 1 . . . . 70 LYS HA . 16936 1 816 . 1 1 70 70 LYS HB2 H 1 1.7222 . . 2 . . . . 70 LYS HB2 . 16936 1 817 . 1 1 70 70 LYS HB3 H 1 1.5646 . . 2 . . . . 70 LYS HB3 . 16936 1 818 . 1 1 70 70 LYS HD2 H 1 1.6350 . . 2 . . . . 70 LYS HD2 . 16936 1 819 . 1 1 70 70 LYS HD3 H 1 1.6350 . . 2 . . . . 70 LYS HD3 . 16936 1 820 . 1 1 70 70 LYS HE2 H 1 2.9880 . . 2 . . . . 70 LYS HE2 . 16936 1 821 . 1 1 70 70 LYS HE3 H 1 2.9880 . . 2 . . . . 70 LYS HE3 . 16936 1 822 . 1 1 70 70 LYS HG2 H 1 1.3117 . . 2 . . . . 70 LYS HG2 . 16936 1 823 . 1 1 70 70 LYS HG3 H 1 1.3117 . . 2 . . . . 70 LYS HG3 . 16936 1 824 . 1 1 70 70 LYS C C 13 175.5839 . . 1 . . . . 70 LYS C . 16936 1 825 . 1 1 70 70 LYS CA C 13 54.6818 . . 1 . . . . 70 LYS CA . 16936 1 826 . 1 1 70 70 LYS CB C 13 35.2837 . . 1 . . . . 70 LYS CB . 16936 1 827 . 1 1 70 70 LYS CD C 13 29.2069 . . 1 . . . . 70 LYS CD . 16936 1 828 . 1 1 70 70 LYS CE C 13 42.1227 . . 1 . . . . 70 LYS CE . 16936 1 829 . 1 1 70 70 LYS CG C 13 24.8260 . . 1 . . . . 70 LYS CG . 16936 1 830 . 1 1 71 71 MET H H 1 8.4108 . . 1 . . . . 71 MET HN . 16936 1 831 . 1 1 71 71 MET HA H 1 4.8399 . . 1 . . . . 71 MET HA . 16936 1 832 . 1 1 71 71 MET HB2 H 1 2.0541 . . 2 . . . . 71 MET HB2 . 16936 1 833 . 1 1 71 71 MET HB3 H 1 2.0541 . . 2 . . . . 71 MET HB3 . 16936 1 834 . 1 1 71 71 MET HE1 H 1 2.0330 . . 1 . . . . 71 MET HE1 . 16936 1 835 . 1 1 71 71 MET HE2 H 1 2.0330 . . 1 . . . . 71 MET HE2 . 16936 1 836 . 1 1 71 71 MET HE3 H 1 2.0330 . . 1 . . . . 71 MET HE3 . 16936 1 837 . 1 1 71 71 MET HG2 H 1 2.6670 . . 2 . . . . 71 MET HG2 . 16936 1 838 . 1 1 71 71 MET HG3 H 1 2.7650 . . 2 . . . . 71 MET HG3 . 16936 1 839 . 1 1 71 71 MET C C 13 176.0514 . . 1 . . . . 71 MET C . 16936 1 840 . 1 1 71 71 MET CA C 13 54.3732 . . 1 . . . . 71 MET CA . 16936 1 841 . 1 1 71 71 MET CB C 13 32.0970 . . 1 . . . . 71 MET CB . 16936 1 842 . 1 1 71 71 MET CE C 13 17.4820 . . 1 . . . . 71 MET CE . 16936 1 843 . 1 1 71 71 MET CG C 13 32.8785 . . 1 . . . . 71 MET CG . 16936 1 844 . 1 1 71 71 MET N N 15 119.1536 . . 1 . . . . 71 MET N . 16936 1 845 . 1 1 72 72 MET H H 1 8.4081 . . 1 . . . . 72 MET HN . 16936 1 846 . 1 1 72 72 MET HA H 1 4.2710 . . 1 . . . . 72 MET HA . 16936 1 847 . 1 1 72 72 MET HB2 H 1 1.9275 . . 2 . . . . 72 MET HB2 . 16936 1 848 . 1 1 72 72 MET HB3 H 1 2.1035 . . 2 . . . . 72 MET HB3 . 16936 1 849 . 1 1 72 72 MET HE1 H 1 2.0300 . . 1 . . . . 72 MET HE1 . 16936 1 850 . 1 1 72 72 MET HE2 H 1 2.0300 . . 1 . . . . 72 MET HE2 . 16936 1 851 . 1 1 72 72 MET HE3 H 1 2.0300 . . 1 . . . . 72 MET HE3 . 16936 1 852 . 1 1 72 72 MET HG2 H 1 2.4437 . . 2 . . . . 72 MET HG2 . 16936 1 853 . 1 1 72 72 MET HG3 H 1 2.4930 . . 2 . . . . 72 MET HG3 . 16936 1 854 . 1 1 72 72 MET CA C 13 56.9619 . . 1 . . . . 72 MET CA . 16936 1 855 . 1 1 72 72 MET CB C 13 33.9358 . . 1 . . . . 72 MET CB . 16936 1 856 . 1 1 72 72 MET CE C 13 16.8980 . . 1 . . . . 72 MET CE . 16936 1 857 . 1 1 72 72 MET CG C 13 32.6476 . . 1 . . . . 72 MET CG . 16936 1 858 . 1 1 72 72 MET N N 15 128.7371 . . 1 . . . . 72 MET N . 16936 1 859 . 2 2 4 4 DA H2 H 1 7.826 . . 1 . . . . 103 A H2 . 16936 1 860 . 2 2 4 4 DA H2' H 1 2.887 . . 2 . . . . 103 A H2' . 16936 1 861 . 2 2 4 4 DA H2'' H 1 2.555 . . 2 . . . . 103 A H2'' . 16936 1 862 . 2 2 4 4 DA H8 H 1 7.883 . . 1 . . . . 103 A H8 . 16936 1 863 . 2 2 4 4 DA H62 H 1 6.472 . . 2 . . . . 103 A H62 . 16936 1 864 . 2 2 5 5 DT H1' H 1 5.913 . . 1 . . . . 104 T H1' . 16936 1 865 . 2 2 5 5 DT H2' H 1 2.054 . . 2 . . . . 104 T H2' . 16936 1 866 . 2 2 5 5 DT H2'' H 1 2.536 . . 2 . . . . 104 T H2'' . 16936 1 867 . 2 2 5 5 DT H3 H 1 13.984 . . 1 . . . . 104 T H3 . 16936 1 868 . 2 2 5 5 DT H5' H 1 4.196 . . 2 . . . . 104 T H5' . 16936 1 869 . 2 2 5 5 DT H5'' H 1 4.196 . . 2 . . . . 104 T H5'' . 16936 1 870 . 2 2 5 5 DT H6 H 1 7.264 . . 1 . . . . 104 T H6 . 16936 1 871 . 2 2 5 5 DT H71 H 1 1.206 . . 1 . . . . 104 T H71 . 16936 1 872 . 2 2 5 5 DT H72 H 1 1.206 . . 1 . . . . 104 T H72 . 16936 1 873 . 2 2 5 5 DT H73 H 1 1.206 . . 1 . . . . 104 T H73 . 16936 1 874 . 2 2 6 6 5CM H5A1 H 1 1.585 . . 1 . . . . 105 5CM H5A1 . 16936 1 875 . 2 2 6 6 5CM H5A2 H 1 1.585 . . 1 . . . . 105 5CM H5A2 . 16936 1 876 . 2 2 6 6 5CM H5A3 H 1 1.585 . . 1 . . . . 105 5CM H5A3 . 16936 1 877 . 2 2 6 6 5CM H6 H 1 7.208 . . 1 . . . . 105 5CM H6 . 16936 1 878 . 2 2 6 6 5CM H2' H 1 2.090 . . 2 . . . . 105 5CM H2' . 16936 1 879 . 2 2 6 6 5CM H2'' H 1 2.602 . . 2 . . . . 105 5CM H2'' . 16936 1 880 . 2 2 6 6 5CM HN41 H 1 6.759 . . 2 . . . . 105 5CM HN41 . 16936 1 881 . 2 2 6 6 5CM HN42 H 1 9.212 . . 2 . . . . 105 5CM HN42 . 16936 1 882 . 2 2 7 7 DG H1 H 1 13.024 . . 1 . . . . 106 G H1 . 16936 1 883 . 2 2 7 7 DG H8 H 1 7.820 . . 1 . . . . 106 G H8 . 16936 1 884 . 2 2 8 8 DG H1 H 1 12.694 . . 1 . . . . 107 G H1 . 16936 1 885 . 2 2 8 8 DG H2' H 1 2.612 . . 2 . . . . 107 G H2' . 16936 1 886 . 2 2 8 8 DG H2'' H 1 2.531 . . 2 . . . . 107 G H2'' . 16936 1 887 . 2 2 9 9 DC H2' H 1 2.528 . . 2 . . . . 108 C H2' . 16936 1 888 . 2 2 9 9 DC H2'' H 1 2.226 . . 2 . . . . 108 C H2'' . 16936 1 889 . 2 2 9 9 DC H5 H 1 5.425 . . 1 . . . . 108 C H5 . 16936 1 890 . 2 2 9 9 DC H6 H 1 7.562 . . 1 . . . . 108 C H6 . 16936 1 891 . 2 2 9 9 DC H41 H 1 7.888 . . 2 . . . . 108 C H41 . 16936 1 892 . 2 2 9 9 DC H42 H 1 6.456 . . 2 . . . . 108 C H42 . 16936 1 893 . 2 2 10 10 THY H6 H 1 7.542 . . 1 . . . . 109 THY H6 . 16936 1 894 . 2 2 10 10 THY H71 H 1 1.755 . . 1 . . . . 109 THY H71 . 16936 1 895 . 2 2 10 10 THY H72 H 1 1.755 . . 1 . . . . 109 THY H72 . 16936 1 896 . 2 2 10 10 THY H73 H 1 1.755 . . 1 . . . . 109 THY H73 . 16936 1 897 . 2 2 10 10 THY H3 H 1 13.883 . . 1 . . . . 109 THY H3 . 16936 1 898 . 2 2 10 10 THY H1' H 1 6.152 . . 1 . . . . 109 THY H1' . 16936 1 899 . 2 2 10 10 THY H2' H 1 2.226 . . 2 . . . . 109 THY H2' . 16936 1 900 . 2 2 10 10 THY H2'' H 1 2.528 . . 2 . . . . 109 THY H2'' . 16936 1 901 . 2 2 10 10 THY H3' H 1 4.888 . . 1 . . . . 109 THY H3' . 16936 1 902 . 2 2 11 11 DC H2' H 1 2.287 . . 2 . . . . 110 C H2' . 16936 1 903 . 2 2 11 11 DC H2'' H 1 2.623 . . 2 . . . . 110 C H2'' . 16936 1 904 . 2 2 11 11 DC H5 H 1 5.889 . . 1 . . . . 110 C H5 . 16936 1 905 . 2 2 11 11 DC H5' H 1 4.181 . . 2 . . . . 110 C H5' . 16936 1 906 . 2 2 11 11 DC H5'' H 1 4.054 . . 2 . . . . 110 C H5'' . 16936 1 907 . 2 2 11 11 DC H6 H 1 7.692 . . 1 . . . . 110 C H6 . 16936 1 908 . 3 3 1 1 DG H1' H 1 5.966 . . 1 . . . . 111 G H1' . 16936 1 909 . 3 3 2 2 DA H1' H 1 5.565 . . 1 . . . . 112 A H1' . 16936 1 910 . 3 3 2 2 DA H2 H 1 7.875 . . 1 . . . . 112 A H2 . 16936 1 911 . 3 3 2 2 DA H2' H 1 2.790 . . 2 . . . . 112 A H2' . 16936 1 912 . 3 3 2 2 DA H2'' H 1 2.459 . . 2 . . . . 112 A H2'' . 16936 1 913 . 3 3 2 2 DA H8 H 1 8.228 . . 1 . . . . 112 A H8 . 16936 1 914 . 3 3 3 3 DG H1 H 1 12.901 . . 1 . . . . 113 G H1 . 16936 1 915 . 3 3 3 3 DG H1' H 1 5.938 . . 1 . . . . 113 G H1' . 16936 1 916 . 3 3 3 3 DG H2' H 1 2.457 . . 1 . . . . 113 G H2' . 16936 1 917 . 3 3 3 3 DG H5' H 1 3.66 . . 1 . . . . 113 G H5' . 16936 1 918 . 3 3 3 3 DG H8 H 1 7.844 . . 1 . . . . 113 G H8 . 16936 1 919 . 3 3 4 4 DC H1' H 1 5.428 . . 1 . . . . 114 C H1' . 16936 1 920 . 3 3 4 4 DC H2' H 1 2.772 . . 2 . . . . 114 C H2' . 16936 1 921 . 3 3 4 4 DC H2'' H 1 2.478 . . 2 . . . . 114 C H2'' . 16936 1 922 . 3 3 4 4 DC H3' H 1 4.792 . . 1 . . . . 114 C H3' . 16936 1 923 . 3 3 4 4 DC H5 H 1 5.412 . . 1 . . . . 114 C H5 . 16936 1 924 . 3 3 4 4 DC H5' H 1 4.094 . . 2 . . . . 114 C H5' . 16936 1 925 . 3 3 4 4 DC H5'' H 1 4.094 . . 2 . . . . 114 C H5'' . 16936 1 926 . 3 3 4 4 DC H6 H 1 7.367 . . 1 . . . . 114 C H6 . 16936 1 927 . 3 3 4 4 DC H41 H 1 6.957 . . 2 . . . . 114 C H41 . 16936 1 928 . 3 3 4 4 DC H42 H 1 8.171 . . 2 . . . . 114 C H42 . 16936 1 929 . 3 3 5 5 5CM H5A1 H 1 1.637 . . 1 . . . . 115 5CM H5A1 . 16936 1 930 . 3 3 5 5 5CM H5A2 H 1 1.637 . . 1 . . . . 115 5CM H5A2 . 16936 1 931 . 3 3 5 5 5CM H5A3 H 1 1.637 . . 1 . . . . 115 5CM H5A3 . 16936 1 932 . 3 3 5 5 5CM H6 H 1 7.382 . . 1 . . . . 115 5CM H6 . 16936 1 933 . 3 3 5 5 5CM H1' H 1 5.586 . . 1 . . . . 115 5CM H1' . 16936 1 934 . 3 3 5 5 5CM H2' H 1 2.342 . . 2 . . . . 115 5CM H2' . 16936 1 935 . 3 3 5 5 5CM H2'' H 1 2.611 . . 2 . . . . 115 5CM H2'' . 16936 1 936 . 3 3 5 5 5CM H3' H 1 4.860 . . 1 . . . . 115 5CM H3' . 16936 1 937 . 3 3 5 5 5CM H5' H 1 4.094 . . 2 . . . . 115 5CM H5' . 16936 1 938 . 3 3 5 5 5CM H5'' H 1 4.094 . . 2 . . . . 115 5CM H5'' . 16936 1 939 . 3 3 5 5 5CM H41 H 1 6.814 . . 2 . . . . 115 5CM H41 . 16936 1 940 . 3 3 5 5 5CM H42 H 1 8.686 . . 2 . . . . 115 5CM H42 . 16936 1 941 . 3 3 6 6 DG H1 H 1 12.681 . . 1 . . . . 116 G H1 . 16936 1 942 . 3 3 6 6 DG H1' H 1 5.830 . . 1 . . . . 116 G H1' . 16936 1 943 . 3 3 6 6 DG H2' H 1 2.464 . . 2 . . . . 116 G H2' . 16936 1 944 . 3 3 6 6 DG H2'' H 1 2.668 . . 2 . . . . 116 G H2'' . 16936 1 945 . 3 3 6 6 DG H8 H 1 7.855 . . 1 . . . . 116 G H8 . 16936 1 946 . 3 3 7 7 DA H1' H 1 6.229 . . 1 . . . . 117 A H1' . 16936 1 947 . 3 3 7 7 DA H2 H 1 7.897 . . 1 . . . . 117 A H2 . 16936 1 948 . 3 3 7 7 DA H2' H 1 2.625 . . 2 . . . . 117 A H2' . 16936 1 949 . 3 3 7 7 DA H2'' H 1 2.928 . . 2 . . . . 117 A H2'' . 16936 1 950 . 3 3 7 7 DA H3' H 1 5.056 . . 1 . . . . 117 A H3' . 16936 1 951 . 3 3 7 7 DA H8 H 1 8.255 . . 1 . . . . 117 A H8 . 16936 1 952 . 3 3 7 7 DA H62 H 1 7.902 . . 2 . . . . 117 A H62 . 16936 1 953 . 3 3 9 9 THY H6 H 1 7.248 . . 1 . . . . 118 THY H6 . 16936 1 954 . 3 3 9 9 THY H71 H 1 1.248 . . 1 . . . . 118 THY H71 . 16936 1 955 . 3 3 9 9 THY H72 H 1 1.248 . . 1 . . . . 118 THY H72 . 16936 1 956 . 3 3 9 9 THY H73 H 1 1.248 . . 1 . . . . 118 THY H73 . 16936 1 957 . 3 3 9 9 THY H3 H 1 13.445 . . 1 . . . . 118 THY H3 . 16936 1 958 . 3 3 9 9 THY H2' H 1 2.115 . . 2 . . . . 118 THY H2' . 16936 1 959 . 3 3 9 9 THY H2'' H 1 2.468 . . 2 . . . . 118 THY H2'' . 16936 1 stop_ save_