data_4813 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4813 _Entry.Title ; NMR structure of lac repressor HP62-DNA complex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2000-08-22 _Entry.Accession_date 2000-08-24 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 C. Spronk . A.E.M. . 4813 2 A. Bonvin . M.J.J. . 4813 3 P. Radha . K. . 4813 4 G. Melacini . . . 4813 5 R. Boelens . . . 4813 6 R. Kaptein . . . 4813 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 4813 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 595 4813 '13C chemical shifts' 169 4813 '15N chemical shifts' 66 4813 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 . . 2010-07-14 2000-08-22 update BMRB 'update DNA residue label to two-letter code' 4813 1 . . 2000-11-13 2000-08-22 original author 'original release' 4813 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4813 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; The Solution Structure of Lac Repressor Headpiece 62 Complexed to a Symmetrical Lac Operator ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full . _Citation.Journal_volume 7 _Citation.Journal_issue . _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 1483 _Citation.Page_last 1492 _Citation.Year 1999 _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 C. Spronk . A.E.M. . 4813 1 2 A. Bonvin . M.J.J. . 4813 1 3 P. Radha . K. . 4813 1 4 G. Melacini . . . 4813 1 5 R. Boelens . . . 4813 1 6 R. Kaptein . . . 4813 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'TRANSCRIPTION REGULATION' 4813 1 'LAC OPERON' 4813 1 'LAC REPRESSOR' 4813 1 HEADPIECE 4813 1 'LAC OPERATOR' 4813 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_Lac _Assembly.Sf_category assembly _Assembly.Sf_framecode Lac _Assembly.Entry_ID 4813 _Assembly.ID 1 _Assembly.Name 'LAC REPRESSOR HP62/DNA COMPLEX' _Assembly.BMRB_code . _Assembly.Number_of_components . _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 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID dimer 4813 1 stop_ 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 'LAC REPRESSOR HP62 A' 1 $HP62 . . . native . . 1 . . 4813 1 2 'LAC REPRESSOR HP62 B' 1 $HP62 . . . native . . 1 . . 4813 1 3 'LAC OPERATOR C' 2 $Osym . . . native . . 2 . . 4813 1 4 'LAC OPERATOR D' 2 $Osym . . . native . . 2 . . 4813 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'LAC REPRESSOR HP62/DNA COMPLEX' system 4813 1 Lac abbreviation 4813 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Transcriptional repressor' 4813 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HP62 _Entity.Sf_category entity _Entity.Sf_framecode HP62 _Entity.Entry_ID 4813 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'LAC REPRESSOR' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MKPVTLYDVAEYAGVSYQTV SRVVNQASHVSAKTREKVEA AMAELNYIPNRVAQQLAGKQ SL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 62 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 2015-01-29 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 no BMRB 1066 . "lac repressor headpiece" . . . . . 96.77 60 100.00 100.00 4.59e-34 . . . . 4813 1 2 no BMRB 127 . "lac repressor headpiece" . . . . . 82.26 51 100.00 100.00 1.68e-27 . . . . 4813 1 3 no BMRB 1494 . "lac repressor headpiece" . . . . . 90.32 56 100.00 100.00 5.64e-31 . . . . 4813 1 4 no BMRB 1552 . "lac repressor headpiece" . . . . . 82.26 51 100.00 100.00 1.68e-27 . . . . 4813 1 5 no BMRB 2956 . "lac repressor headpiece" . . . . . 90.32 56 98.21 98.21 6.99e-30 . . . . 4813 1 6 no BMRB 32 . "lac repressor headpiece" . . . . . 82.26 51 100.00 100.00 1.68e-27 . . . . 4813 1 7 no BMRB 5345 . "lactose repressor-operator" . . . . . 100.00 62 98.39 98.39 5.60e-35 . . . . 4813 1 8 no BMRB 5791 . "Lactose operon repressor" . . . . . 100.00 62 98.39 98.39 5.60e-35 . . . . 4813 1 9 no BMRB 661 . "lac repressor headpiece" . . . . . 96.77 60 100.00 100.00 4.59e-34 . . . . 4813 1 10 no BMRB 736 . "lac repressor headpiece" . . . . . 90.32 56 100.00 100.00 5.64e-31 . . . . 4813 1 11 no BMRB 848 . "lac repressor headpiece" . . . . . 82.26 51 100.00 100.00 1.68e-27 . . . . 4813 1 12 no BMRB 849 . "lac repressor headpiece" . . . . . 82.26 51 100.00 100.00 1.68e-27 . . . . 4813 1 13 no BMRB 96 . "lac repressor headpiece" . . . . . 82.26 51 100.00 100.00 1.68e-27 . . . . 4813 1 14 no PDB 1CJG . "Nmr Structure Of Lac Repressor Hp62-Dna Complex" . . . . . 100.00 62 100.00 100.00 1.77e-35 . . . . 4813 1 15 no PDB 1EFA . "Crystal Structure Of The Lac Repressor Dimer Bound To Operator And The Anti-Inducer Onpf" . . . . . 100.00 333 100.00 100.00 3.82e-33 . . . . 4813 1 16 no PDB 1JWL . "Structure Of The Dimeric Lac RepressorOPERATOR O1ONPF Complex" . . . . . 100.00 333 100.00 100.00 3.82e-33 . . . . 4813 1 17 no PDB 1JYE . "Structure Of A Dimeric Lac Repressor With C-Terminal Deletion And K84l Substitution" . . . . . 100.00 349 100.00 100.00 3.87e-33 . . . . 4813 1 18 no PDB 1JYF . "Structure Of The Dimeric Lac Repressor With An 11-Residue C-Terminal Deletion" . . . . . 100.00 349 100.00 100.00 3.99e-33 . . . . 4813 1 19 no PDB 1L1M . "Solution Structure Of A Dimer Of Lac Repressor Dna-Binding Domain Complexed To Its Natural Operator O1" . . . . . 100.00 62 98.39 98.39 5.60e-35 . . . . 4813 1 20 no PDB 1LBG . "Lactose Operon Repressor Bound To 21-Base Pair Symmetric Operator Dna, Alpha Carbons Only" . . . . . 100.00 360 100.00 100.00 4.96e-33 . . . . 4813 1 21 no PDB 1LBH . "Intact Lactose Operon Repressor With Gratuitous Inducer Iptg" . . . . . 100.00 360 100.00 100.00 4.96e-33 . . . . 4813 1 22 no PDB 1LBI . "Lac Repressor" . . . . . 100.00 360 100.00 100.00 4.96e-33 . . . . 4813 1 23 no PDB 1LCC . "Structure Of The Complex Of Lac Repressor Headpiece And An 11 Base-pair Half-operator Determined By Nuclear Magnetic Resonance " . . . . . 82.26 51 100.00 100.00 1.68e-27 . . . . 4813 1 24 no PDB 1LCD . "Structure Of The Complex Of Lac Repressor Headpiece And An 11 Base-pair Half-operator Determined By Nuclear Magnetic Resonance " . . . . . 82.26 51 100.00 100.00 1.68e-27 . . . . 4813 1 25 no PDB 1LQC . "Lac Repressor Headpiece (Residues 1-56), Nmr, 32 Structures" . . . . . 90.32 56 100.00 100.00 5.64e-31 . . . . 4813 1 26 no PDB 1OSL . "Solution Structure Of A Dimeric Lactose Dna-Binding Domain Complexed To A Nonspecific Dna Sequence" . . . . . 100.00 62 98.39 98.39 5.60e-35 . . . . 4813 1 27 no PDB 2KEI . "Refined Solution Structure Of A Dimer Of Lac Repressor Dna- Binding Domain Complexed To Its Natural Operator O1" . . . . . 100.00 62 98.39 98.39 5.60e-35 . . . . 4813 1 28 no PDB 2KEJ . "Solution Structure Of A Dimer Of Lac Repressor Dna-Binding Domain Complexed To Its Natural Operator O2" . . . . . 100.00 62 98.39 98.39 5.60e-35 . . . . 4813 1 29 no PDB 2KEK . "Solution Structure Of A Dimer Of Lac Repressor Dna-Binding Domain Complexed To Its Natural Operator O3" . . . . . 100.00 62 98.39 98.39 5.60e-35 . . . . 4813 1 30 no PDB 2PE5 . "Crystal Structure Of The Lac Repressor Bound To Onpg In Repressed State" . . . . . 98.39 330 98.36 98.36 2.70e-31 . . . . 4813 1 31 no PDB 3EDC . "Crystal Structure Of A 1.6-Hexanediol Bound Tetrameric Form Of Escherichia Coli Lac-Repressor Refined To 2.1 Resolution" . . . . . 100.00 360 100.00 100.00 5.28e-33 . . . . 4813 1 32 no DBJ BAB20667 . "LacI [Cloning vector pCA24N]" . . . . . 100.00 360 100.00 100.00 5.28e-33 . . . . 4813 1 33 no DBJ BAB33821 . "transcriptional repressor of the lac operon [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 360 100.00 100.00 5.07e-33 . . . . 4813 1 34 no DBJ BAD00175 . "LacI repressor protein [Cloning vector pGETS109]" . . . . . 100.00 360 100.00 100.00 4.96e-33 . . . . 4813 1 35 no DBJ BAD20286 . "lactose repressor [Expression vector pCop-H1]" . . . . . 100.00 360 100.00 100.00 5.28e-33 . . . . 4813 1 36 no DBJ BAD20288 . "lactose repressor [Expression vector pCop-H2]" . . . . . 100.00 360 100.00 100.00 5.28e-33 . . . . 4813 1 37 no EMBL CAA07594 . "lac repressor [Cloning vector pEH1]" . . . . . 100.00 360 100.00 100.00 5.01e-33 . . . . 4813 1 38 no EMBL CAA07597 . "lac repressor [Cloning vector pEH3]" . . . . . 100.00 360 100.00 100.00 5.01e-33 . . . . 4813 1 39 no EMBL CAA11118 . "lacI [synthetic construct]" . . . . . 100.00 360 100.00 100.00 5.28e-33 . . . . 4813 1 40 no EMBL CAA11119 . "lacI [synthetic construct]" . . . . . 100.00 360 100.00 100.00 5.28e-33 . . . . 4813 1 41 no EMBL CAA11120 . "lacI [synthetic construct]" . . . . . 100.00 360 100.00 100.00 5.28e-33 . . . . 4813 1 42 no GB AAA24052 . "lac repressor protein (gtg start codon) [Escherichia coli]" . . . . . 100.00 360 100.00 100.00 5.01e-33 . . . . 4813 1 43 no GB AAA56744 . "lac repressor protein [unidentified cloning vector]" . . . . . 100.00 360 100.00 100.00 5.28e-33 . . . . 4813 1 44 no GB AAA56768 . "lac operon repressor [Cloning vector pSIT]" . . . . . 100.00 360 100.00 100.00 5.01e-33 . . . . 4813 1 45 no GB AAA57088 . "lac repressor [unidentified cloning vector]" . . . . . 100.00 360 100.00 100.00 5.28e-33 . . . . 4813 1 46 no GB AAA57091 . "lac repressor [unidentified cloning vector]" . . . . . 100.00 360 100.00 100.00 5.28e-33 . . . . 4813 1 47 no REF NP_286086 . "lac repressor [Escherichia coli O157:H7 str. EDL933]" . . . . . 100.00 360 100.00 100.00 4.76e-33 . . . . 4813 1 48 no REF NP_308425 . "lac repressor [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 363 98.39 100.00 3.66e-32 . . . . 4813 1 49 no REF NP_414879 . "lactose-inducible lac operon transcriptional repressor [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 360 100.00 100.00 5.28e-33 . . . . 4813 1 50 no REF WP_000248559 . "lac repressor [Escherichia sp. TW11588]" . . . . . 100.00 363 98.39 100.00 3.78e-32 . . . . 4813 1 51 no REF WP_000248563 . "lac repressor [Escherichia coli]" . . . . . 100.00 363 98.39 100.00 3.85e-32 . . . . 4813 1 52 no SP P03023 . "RecName: Full=Lactose operon repressor [Escherichia coli K-12]" . . . . . 100.00 360 100.00 100.00 5.28e-33 . . . . 4813 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'LAC REPRESSOR' common 4813 1 'Headpiece 62' variant 4813 1 HP62 abbreviation 4813 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 . MET . 4813 1 2 . LYS . 4813 1 3 . PRO . 4813 1 4 . VAL . 4813 1 5 . THR . 4813 1 6 . LEU . 4813 1 7 . TYR . 4813 1 8 . ASP . 4813 1 9 . VAL . 4813 1 10 . ALA . 4813 1 11 . GLU . 4813 1 12 . TYR . 4813 1 13 . ALA . 4813 1 14 . GLY . 4813 1 15 . VAL . 4813 1 16 . SER . 4813 1 17 . TYR . 4813 1 18 . GLN . 4813 1 19 . THR . 4813 1 20 . VAL . 4813 1 21 . SER . 4813 1 22 . ARG . 4813 1 23 . VAL . 4813 1 24 . VAL . 4813 1 25 . ASN . 4813 1 26 . GLN . 4813 1 27 . ALA . 4813 1 28 . SER . 4813 1 29 . HIS . 4813 1 30 . VAL . 4813 1 31 . SER . 4813 1 32 . ALA . 4813 1 33 . LYS . 4813 1 34 . THR . 4813 1 35 . ARG . 4813 1 36 . GLU . 4813 1 37 . LYS . 4813 1 38 . VAL . 4813 1 39 . GLU . 4813 1 40 . ALA . 4813 1 41 . ALA . 4813 1 42 . MET . 4813 1 43 . ALA . 4813 1 44 . GLU . 4813 1 45 . LEU . 4813 1 46 . ASN . 4813 1 47 . TYR . 4813 1 48 . ILE . 4813 1 49 . PRO . 4813 1 50 . ASN . 4813 1 51 . ARG . 4813 1 52 . VAL . 4813 1 53 . ALA . 4813 1 54 . GLN . 4813 1 55 . GLN . 4813 1 56 . LEU . 4813 1 57 . ALA . 4813 1 58 . GLY . 4813 1 59 . LYS . 4813 1 60 . GLN . 4813 1 61 . SER . 4813 1 62 . LEU . 4813 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 . MET 1 1 4813 1 . LYS 2 2 4813 1 . PRO 3 3 4813 1 . VAL 4 4 4813 1 . THR 5 5 4813 1 . LEU 6 6 4813 1 . TYR 7 7 4813 1 . ASP 8 8 4813 1 . VAL 9 9 4813 1 . ALA 10 10 4813 1 . GLU 11 11 4813 1 . TYR 12 12 4813 1 . ALA 13 13 4813 1 . GLY 14 14 4813 1 . VAL 15 15 4813 1 . SER 16 16 4813 1 . TYR 17 17 4813 1 . GLN 18 18 4813 1 . THR 19 19 4813 1 . VAL 20 20 4813 1 . SER 21 21 4813 1 . ARG 22 22 4813 1 . VAL 23 23 4813 1 . VAL 24 24 4813 1 . ASN 25 25 4813 1 . GLN 26 26 4813 1 . ALA 27 27 4813 1 . SER 28 28 4813 1 . HIS 29 29 4813 1 . VAL 30 30 4813 1 . SER 31 31 4813 1 . ALA 32 32 4813 1 . LYS 33 33 4813 1 . THR 34 34 4813 1 . ARG 35 35 4813 1 . GLU 36 36 4813 1 . LYS 37 37 4813 1 . VAL 38 38 4813 1 . GLU 39 39 4813 1 . ALA 40 40 4813 1 . ALA 41 41 4813 1 . MET 42 42 4813 1 . ALA 43 43 4813 1 . GLU 44 44 4813 1 . LEU 45 45 4813 1 . ASN 46 46 4813 1 . TYR 47 47 4813 1 . ILE 48 48 4813 1 . PRO 49 49 4813 1 . ASN 50 50 4813 1 . ARG 51 51 4813 1 . VAL 52 52 4813 1 . ALA 53 53 4813 1 . GLN 54 54 4813 1 . GLN 55 55 4813 1 . LEU 56 56 4813 1 . ALA 57 57 4813 1 . GLY 58 58 4813 1 . LYS 59 59 4813 1 . GLN 60 60 4813 1 . SER 61 61 4813 1 . LEU 62 62 4813 1 stop_ save_ save_Osym _Entity.Sf_category entity _Entity.Sf_framecode Osym _Entity.Entry_ID 4813 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 'LAC OPERATOR' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GAATTGTGAGCGCTCACAAT TC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 22 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _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_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'LAC OPERATOR' common 4813 2 'Symmetrical operator' variant 4813 2 Osym abbreviation 4813 2 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 . DG . 4813 2 2 . DA . 4813 2 3 . DA . 4813 2 4 . DT . 4813 2 5 . DT . 4813 2 6 . DG . 4813 2 7 . DT . 4813 2 8 . DG . 4813 2 9 . DA . 4813 2 10 . DG . 4813 2 11 . DC . 4813 2 12 . DG . 4813 2 13 . DC . 4813 2 14 . DT . 4813 2 15 . DC . 4813 2 16 . DA . 4813 2 17 . DC . 4813 2 18 . DA . 4813 2 19 . DA . 4813 2 20 . DT . 4813 2 21 . DT . 4813 2 22 . DC . 4813 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 4813 2 . DA 2 2 4813 2 . DA 3 3 4813 2 . DT 4 4 4813 2 . DT 5 5 4813 2 . DG 6 6 4813 2 . DT 7 7 4813 2 . DG 8 8 4813 2 . DA 9 9 4813 2 . DG 10 10 4813 2 . DC 11 11 4813 2 . DG 12 12 4813 2 . DC 13 13 4813 2 . DT 14 14 4813 2 . DC 15 15 4813 2 . DA 16 16 4813 2 . DC 17 17 4813 2 . DA 18 18 4813 2 . DA 19 19 4813 2 . DT 20 20 4813 2 . DT 21 21 4813 2 . DC 22 22 4813 2 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 4813 _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 $HP62 . 562 organism . 'Escherichia coli' . . . Eubacteria . Escherichia coli . . . . . . . . . . . . . . . . LacI . . . . 4813 1 2 2 $Osym . 562 organism . 'Escherichia coli' . . . Eubacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 4813 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 4813 _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 $HP62 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli DH9 . . . . . . . . . . . . . . . 'PGP1-2, PET-HP62' . . . . . . 4813 1 2 2 $Osym . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4813 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_typical_sample _Sample.Sf_category sample _Sample.Sf_framecode typical_sample _Sample.Entry_ID 4813 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'LAC REPRESSOR' '[U-100% 13C; U-100% 15N]' . . 1 $HP62 . . 1.5 . . mM . . . . 4813 1 2 'LAC OPERATOR' . . . 2 $Osym . . 1.5 . . mM . . . . 4813 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 4813 _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 pH 6.1 0.1 n/a 4813 1 temperature 315 1 K 4813 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 4813 _Software.ID 1 _Software.Name X-PLOR _Software.Version 3.851 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID REFINEMENT 4813 1 'STRUCTURE CALCULATION' 4813 1 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 4813 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Unity Plus' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 4813 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Unity Inova' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 4813 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMXT _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_4 _NMR_spectrometer.Entry_ID 4813 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4813 _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 'Unity Plus' . 750 . . . 4813 1 2 spectrometer_2 Varian 'Unity Inova' . 500 . . . 4813 1 3 spectrometer_3 Bruker AMXT . 600 . . . 4813 1 4 spectrometer_4 Bruker AMX . 500 . . . 4813 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 4813 _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 NOESY . . . . . . . . . . . 1 $typical_sample . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4813 1 2 TOCSY . . . . . . . . . . . 1 $typical_sample . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4813 1 3 '1H-15N HSQC' . . . . . . . . . . . 1 $typical_sample . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4813 1 4 '1H-13C HSQC' . . . . . . . . . . . 1 $typical_sample . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4813 1 5 'TIME-SHARED 13C-15N DOUBLE-HALF FILTERED NOESY' . . . . . . . . . . . 1 $typical_sample . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4813 1 6 HNCA . . . . . . . . . . . 1 $typical_sample . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4813 1 7 HN(CO)CA . . . . . . . . . . . 1 $typical_sample . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4813 1 8 CBCA(CO)NNH . . . . . . . . . . . 1 $typical_sample . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4813 1 9 H(C)CH-DIPSY . . . . . . . . . . . 1 $typical_sample . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4813 1 10 (H)CCH-DIPSY . . . . . . . . . . . 1 $typical_sample . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4813 1 11 HC(C)H-DIPSY . . . . . . . . . . . 1 $typical_sample . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4813 1 12 '1H-15N NOESY-HSQC' . . . . . . . . . . . 1 $typical_sample . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4813 1 13 '1H-13C NOESY-HSQC' . . . . . . . . . . . 1 $typical_sample . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4813 1 14 '1H-15N TOCSY-HSQC' . . . . . . . . . . . 1 $typical_sample . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4813 1 15 '1H-15N HMQC-NOESY-HSQC' . . . . . . . . . . . 1 $typical_sample . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4813 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4813 _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 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct . . . . 1 $entry_citation . . 1 $entry_citation 4813 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 4813 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 4813 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 4813 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_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 NOESY 1 $typical_sample . 4813 1 2 TOCSY 1 $typical_sample . 4813 1 3 '1H-15N HSQC' 1 $typical_sample . 4813 1 4 '1H-13C HSQC' 1 $typical_sample . 4813 1 5 'TIME-SHARED 13C-15N DOUBLE-HALF FILTERED NOESY' 1 $typical_sample . 4813 1 6 HNCA 1 $typical_sample . 4813 1 7 HN(CO)CA 1 $typical_sample . 4813 1 8 CBCA(CO)NNH 1 $typical_sample . 4813 1 9 H(C)CH-DIPSY 1 $typical_sample . 4813 1 10 (H)CCH-DIPSY 1 $typical_sample . 4813 1 11 HC(C)H-DIPSY 1 $typical_sample . 4813 1 12 '1H-15N NOESY-HSQC' 1 $typical_sample . 4813 1 13 '1H-13C NOESY-HSQC' 1 $typical_sample . 4813 1 14 '1H-15N TOCSY-HSQC' 1 $typical_sample . 4813 1 15 '1H-15N HMQC-NOESY-HSQC' 1 $typical_sample . 4813 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 3 3 PRO HA H 1 4.500 0.01 . 1 . . . . . . . . 4813 1 2 . 1 1 3 3 PRO HB2 H 1 1.904 0.01 . 2 . . . . . . . . 4813 1 3 . 1 1 3 3 PRO HB3 H 1 2.367 0.01 . 2 . . . . . . . . 4813 1 4 . 1 1 3 3 PRO HG2 H 1 2.004 0.01 . 2 . . . . . . . . 4813 1 5 . 1 1 3 3 PRO HG3 H 1 2.123 0.01 . 2 . . . . . . . . 4813 1 6 . 1 1 3 3 PRO HD2 H 1 3.742 0.01 . 2 . . . . . . . . 4813 1 7 . 1 1 3 3 PRO HD3 H 1 3.875 0.01 . 2 . . . . . . . . 4813 1 8 . 1 1 4 4 VAL H H 1 8.134 0.01 . 1 . . . . . . . . 4813 1 9 . 1 1 4 4 VAL HA H 1 4.322 0.01 . 1 . . . . . . . . 4813 1 10 . 1 1 4 4 VAL HB H 1 2.186 0.01 . 1 . . . . . . . . 4813 1 11 . 1 1 4 4 VAL HG11 H 1 1.085 0.01 . 1 . . . . . . . . 4813 1 12 . 1 1 4 4 VAL HG12 H 1 1.085 0.01 . 1 . . . . . . . . 4813 1 13 . 1 1 4 4 VAL HG13 H 1 1.085 0.01 . 1 . . . . . . . . 4813 1 14 . 1 1 4 4 VAL HG21 H 1 1.153 0.01 . 1 . . . . . . . . 4813 1 15 . 1 1 4 4 VAL HG22 H 1 1.153 0.01 . 1 . . . . . . . . 4813 1 16 . 1 1 4 4 VAL HG23 H 1 1.153 0.01 . 1 . . . . . . . . 4813 1 17 . 1 1 4 4 VAL CA C 13 62.551 0.2 . 1 . . . . . . . . 4813 1 18 . 1 1 4 4 VAL CB C 13 32.917 0.2 . 1 . . . . . . . . 4813 1 19 . 1 1 4 4 VAL CG1 C 13 22.343 0.2 . 1 . . . . . . . . 4813 1 20 . 1 1 4 4 VAL CG2 C 13 20.846 0.2 . 1 . . . . . . . . 4813 1 21 . 1 1 4 4 VAL N N 15 119.998 0.2 . 1 . . . . . . . . 4813 1 22 . 1 1 5 5 THR H H 1 9.602 0.01 . 1 . . . . . . . . 4813 1 23 . 1 1 5 5 THR HA H 1 5.181 0.01 . 1 . . . . . . . . 4813 1 24 . 1 1 5 5 THR HB H 1 4.843 0.01 . 1 . . . . . . . . 4813 1 25 . 1 1 5 5 THR HG21 H 1 1.547 0.01 . 1 . . . . . . . . 4813 1 26 . 1 1 5 5 THR HG22 H 1 1.547 0.01 . 1 . . . . . . . . 4813 1 27 . 1 1 5 5 THR HG23 H 1 1.547 0.01 . 1 . . . . . . . . 4813 1 28 . 1 1 5 5 THR CA C 13 60.51 0.2 . 1 . . . . . . . . 4813 1 29 . 1 1 5 5 THR CB C 13 73.84 0.2 . 1 . . . . . . . . 4813 1 30 . 1 1 5 5 THR CG2 C 13 21.200 0.2 . 1 . . . . . . . . 4813 1 31 . 1 1 5 5 THR N N 15 117.781 0.2 . 1 . . . . . . . . 4813 1 32 . 1 1 6 6 LEU H H 1 10.057 0.01 . 1 . . . . . . . . 4813 1 33 . 1 1 6 6 LEU HA H 1 3.357 0.01 . 1 . . . . . . . . 4813 1 34 . 1 1 6 6 LEU HB2 H 1 1.575 0.01 . 1 . . . . . . . . 4813 1 35 . 1 1 6 6 LEU HB3 H 1 1.575 0.01 . 1 . . . . . . . . 4813 1 36 . 1 1 6 6 LEU HG H 1 1.485 0.01 . 1 . . . . . . . . 4813 1 37 . 1 1 6 6 LEU HD11 H 1 0.690 0.01 . 1 . . . . . . . . 4813 1 38 . 1 1 6 6 LEU HD12 H 1 0.690 0.01 . 1 . . . . . . . . 4813 1 39 . 1 1 6 6 LEU HD13 H 1 0.690 0.01 . 1 . . . . . . . . 4813 1 40 . 1 1 6 6 LEU HD21 H 1 0.605 0.01 . 1 . . . . . . . . 4813 1 41 . 1 1 6 6 LEU HD22 H 1 0.605 0.01 . 1 . . . . . . . . 4813 1 42 . 1 1 6 6 LEU HD23 H 1 0.605 0.01 . 1 . . . . . . . . 4813 1 43 . 1 1 6 6 LEU CA C 13 58.53 0.2 . 1 . . . . . . . . 4813 1 44 . 1 1 6 6 LEU CB C 13 40.530 0.2 . 1 . . . . . . . . 4813 1 45 . 1 1 6 6 LEU CG C 13 27.100 0.2 . 1 . . . . . . . . 4813 1 46 . 1 1 6 6 LEU CD1 C 13 27.100 0.2 . 1 . . . . . . . . 4813 1 47 . 1 1 6 6 LEU CD2 C 13 24.150 0.2 . 1 . . . . . . . . 4813 1 48 . 1 1 6 6 LEU N N 15 121.504 0.2 . 1 . . . . . . . . 4813 1 49 . 1 1 7 7 TYR H H 1 7.656 0.01 . 1 . . . . . . . . 4813 1 50 . 1 1 7 7 TYR HA H 1 4.217 0.01 . 1 . . . . . . . . 4813 1 51 . 1 1 7 7 TYR HB2 H 1 2.723 0.01 . 2 . . . . . . . . 4813 1 52 . 1 1 7 7 TYR HB3 H 1 3.143 0.01 . 2 . . . . . . . . 4813 1 53 . 1 1 7 7 TYR HD1 H 1 7.217 0.01 . 1 . . . . . . . . 4813 1 54 . 1 1 7 7 TYR HD2 H 1 7.217 0.01 . 1 . . . . . . . . 4813 1 55 . 1 1 7 7 TYR HE1 H 1 6.424 0.01 . 1 . . . . . . . . 4813 1 56 . 1 1 7 7 TYR HE2 H 1 6.424 0.01 . 1 . . . . . . . . 4813 1 57 . 1 1 7 7 TYR CA C 13 60.717 0.2 . 1 . . . . . . . . 4813 1 58 . 1 1 7 7 TYR CB C 13 37.531 0.2 . 1 . . . . . . . . 4813 1 59 . 1 1 7 7 TYR N N 15 117.147 0.2 . 1 . . . . . . . . 4813 1 60 . 1 1 8 8 ASP H H 1 7.439 0.01 . 1 . . . . . . . . 4813 1 61 . 1 1 8 8 ASP HA H 1 4.475 0.01 . 1 . . . . . . . . 4813 1 62 . 1 1 8 8 ASP HB2 H 1 2.712 0.01 . 2 . . . . . . . . 4813 1 63 . 1 1 8 8 ASP HB3 H 1 2.990 0.01 . 2 . . . . . . . . 4813 1 64 . 1 1 8 8 ASP CA C 13 57.446 0.2 . 1 . . . . . . . . 4813 1 65 . 1 1 8 8 ASP CB C 13 41.422 0.2 . 1 . . . . . . . . 4813 1 66 . 1 1 8 8 ASP N N 15 120.163 0.2 . 1 . . . . . . . . 4813 1 67 . 1 1 9 9 VAL H H 1 7.392 0.01 . 1 . . . . . . . . 4813 1 68 . 1 1 9 9 VAL HA H 1 3.208 0.01 . 1 . . . . . . . . 4813 1 69 . 1 1 9 9 VAL HB H 1 1.688 0.01 . 1 . . . . . . . . 4813 1 70 . 1 1 9 9 VAL HG11 H 1 0.664 0.01 . 1 . . . . . . . . 4813 1 71 . 1 1 9 9 VAL HG12 H 1 0.664 0.01 . 1 . . . . . . . . 4813 1 72 . 1 1 9 9 VAL HG13 H 1 0.664 0.01 . 1 . . . . . . . . 4813 1 73 . 1 1 9 9 VAL HG21 H 1 0.321 0.01 . 1 . . . . . . . . 4813 1 74 . 1 1 9 9 VAL HG22 H 1 0.321 0.01 . 1 . . . . . . . . 4813 1 75 . 1 1 9 9 VAL HG23 H 1 0.321 0.01 . 1 . . . . . . . . 4813 1 76 . 1 1 9 9 VAL CA C 13 65.82 0.2 . 1 . . . . . . . . 4813 1 77 . 1 1 9 9 VAL CB C 13 31.150 0.2 . 1 . . . . . . . . 4813 1 78 . 1 1 9 9 VAL CG1 C 13 23.280 0.2 . 1 . . . . . . . . 4813 1 79 . 1 1 9 9 VAL CG2 C 13 21.840 0.2 . 1 . . . . . . . . 4813 1 80 . 1 1 9 9 VAL N N 15 119.127 0.2 . 1 . . . . . . . . 4813 1 81 . 1 1 10 10 ALA H H 1 8.147 0.01 . 1 . . . . . . . . 4813 1 82 . 1 1 10 10 ALA HA H 1 3.481 0.01 . 1 . . . . . . . . 4813 1 83 . 1 1 10 10 ALA HB1 H 1 1.519 0.01 . 1 . . . . . . . . 4813 1 84 . 1 1 10 10 ALA HB2 H 1 1.519 0.01 . 1 . . . . . . . . 4813 1 85 . 1 1 10 10 ALA HB3 H 1 1.519 0.01 . 1 . . . . . . . . 4813 1 86 . 1 1 10 10 ALA CA C 13 55.59 0.2 . 1 . . . . . . . . 4813 1 87 . 1 1 10 10 ALA CB C 13 17.400 0.2 . 1 . . . . . . . . 4813 1 88 . 1 1 10 10 ALA N N 15 121.921 0.2 . 1 . . . . . . . . 4813 1 89 . 1 1 11 11 GLU H H 1 7.847 0.01 . 1 . . . . . . . . 4813 1 90 . 1 1 11 11 GLU HA H 1 4.106 0.01 . 1 . . . . . . . . 4813 1 91 . 1 1 11 11 GLU HB2 H 1 2.150 0.01 . 2 . . . . . . . . 4813 1 92 . 1 1 11 11 GLU HB3 H 1 2.225 0.01 . 2 . . . . . . . . 4813 1 93 . 1 1 11 11 GLU HG2 H 1 2.352 0.01 . 2 . . . . . . . . 4813 1 94 . 1 1 11 11 GLU HG3 H 1 2.415 0.01 . 2 . . . . . . . . 4813 1 95 . 1 1 11 11 GLU CA C 13 58.94 0.2 . 1 . . . . . . . . 4813 1 96 . 1 1 11 11 GLU CB C 13 29.440 0.2 . 1 . . . . . . . . 4813 1 97 . 1 1 11 11 GLU CG C 13 35.520 0.2 . 1 . . . . . . . . 4813 1 98 . 1 1 11 11 GLU N N 15 116.834 0.2 . 1 . . . . . . . . 4813 1 99 . 1 1 12 12 TYR H H 1 7.788 0.01 . 1 . . . . . . . . 4813 1 100 . 1 1 12 12 TYR HA H 1 4.118 0.01 . 1 . . . . . . . . 4813 1 101 . 1 1 12 12 TYR HB2 H 1 3.015 0.01 . 2 . . . . . . . . 4813 1 102 . 1 1 12 12 TYR HB3 H 1 3.162 0.01 . 2 . . . . . . . . 4813 1 103 . 1 1 12 12 TYR HD1 H 1 7.059 0.01 . 1 . . . . . . . . 4813 1 104 . 1 1 12 12 TYR HD2 H 1 7.059 0.01 . 1 . . . . . . . . 4813 1 105 . 1 1 12 12 TYR HE1 H 1 6.812 0.01 . 1 . . . . . . . . 4813 1 106 . 1 1 12 12 TYR HE2 H 1 6.812 0.01 . 1 . . . . . . . . 4813 1 107 . 1 1 12 12 TYR CA C 13 60.883 0.2 . 1 . . . . . . . . 4813 1 108 . 1 1 12 12 TYR CB C 13 39.350 0.2 . 1 . . . . . . . . 4813 1 109 . 1 1 12 12 TYR N N 15 120.138 0.2 . 1 . . . . . . . . 4813 1 110 . 1 1 13 13 ALA H H 1 8.377 0.01 . 1 . . . . . . . . 4813 1 111 . 1 1 13 13 ALA HA H 1 4.330 0.01 . 1 . . . . . . . . 4813 1 112 . 1 1 13 13 ALA HB1 H 1 1.306 0.01 . 1 . . . . . . . . 4813 1 113 . 1 1 13 13 ALA HB2 H 1 1.306 0.01 . 1 . . . . . . . . 4813 1 114 . 1 1 13 13 ALA HB3 H 1 1.306 0.01 . 1 . . . . . . . . 4813 1 115 . 1 1 13 13 ALA CA C 13 52.14 0.2 . 1 . . . . . . . . 4813 1 116 . 1 1 13 13 ALA CB C 13 19.765 0.2 . 1 . . . . . . . . 4813 1 117 . 1 1 13 13 ALA N N 15 117.135 0.2 . 1 . . . . . . . . 4813 1 118 . 1 1 14 14 GLY H H 1 8.032 0.01 . 1 . . . . . . . . 4813 1 119 . 1 1 14 14 GLY HA2 H 1 3.949 0.01 . 1 . . . . . . . . 4813 1 120 . 1 1 14 14 GLY HA3 H 1 3.949 0.01 . 1 . . . . . . . . 4813 1 121 . 1 1 14 14 GLY CA C 13 46.655 0.2 . 1 . . . . . . . . 4813 1 122 . 1 1 14 14 GLY N N 15 108.021 0.2 . 1 . . . . . . . . 4813 1 123 . 1 1 15 15 VAL H H 1 7.881 0.01 . 1 . . . . . . . . 4813 1 124 . 1 1 15 15 VAL HA H 1 4.920 0.01 . 1 . . . . . . . . 4813 1 125 . 1 1 15 15 VAL HB H 1 2.281 0.01 . 1 . . . . . . . . 4813 1 126 . 1 1 15 15 VAL HG11 H 1 0.867 0.01 . 1 . . . . . . . . 4813 1 127 . 1 1 15 15 VAL HG12 H 1 0.867 0.01 . 1 . . . . . . . . 4813 1 128 . 1 1 15 15 VAL HG13 H 1 0.867 0.01 . 1 . . . . . . . . 4813 1 129 . 1 1 15 15 VAL HG21 H 1 0.647 0.01 . 1 . . . . . . . . 4813 1 130 . 1 1 15 15 VAL HG22 H 1 0.647 0.01 . 1 . . . . . . . . 4813 1 131 . 1 1 15 15 VAL HG23 H 1 0.647 0.01 . 1 . . . . . . . . 4813 1 132 . 1 1 15 15 VAL CA C 13 58.24 0.2 . 1 . . . . . . . . 4813 1 133 . 1 1 15 15 VAL CB C 13 35.260 0.2 . 1 . . . . . . . . 4813 1 134 . 1 1 15 15 VAL CG1 C 13 21.190 0.2 . 1 . . . . . . . . 4813 1 135 . 1 1 15 15 VAL CG2 C 13 18.360 0.2 . 1 . . . . . . . . 4813 1 136 . 1 1 15 15 VAL N N 15 110.530 0.2 . 1 . . . . . . . . 4813 1 137 . 1 1 16 16 SER H H 1 8.696 0.01 . 1 . . . . . . . . 4813 1 138 . 1 1 16 16 SER HA H 1 4.962 0.01 . 1 . . . . . . . . 4813 1 139 . 1 1 16 16 SER HB2 H 1 3.400 0.01 . 1 . . . . . . . . 4813 1 140 . 1 1 16 16 SER HB3 H 1 3.400 0.01 . 1 . . . . . . . . 4813 1 141 . 1 1 16 16 SER CA C 13 58.035 0.2 . 1 . . . . . . . . 4813 1 142 . 1 1 16 16 SER CB C 13 67.217 0.2 . 1 . . . . . . . . 4813 1 143 . 1 1 16 16 SER N N 15 113.240 0.2 . 1 . . . . . . . . 4813 1 144 . 1 1 17 17 TYR H H 1 8.281 0.01 . 1 . . . . . . . . 4813 1 145 . 1 1 17 17 TYR HA H 1 3.841 0.01 . 1 . . . . . . . . 4813 1 146 . 1 1 17 17 TYR HB2 H 1 2.580 0.01 . 1 . . . . . . . . 4813 1 147 . 1 1 17 17 TYR HB3 H 1 2.580 0.01 . 1 . . . . . . . . 4813 1 148 . 1 1 17 17 TYR HD1 H 1 7.013 0.01 . 1 . . . . . . . . 4813 1 149 . 1 1 17 17 TYR HD2 H 1 7.013 0.01 . 1 . . . . . . . . 4813 1 150 . 1 1 17 17 TYR HE1 H 1 6.973 0.01 . 1 . . . . . . . . 4813 1 151 . 1 1 17 17 TYR HE2 H 1 6.973 0.01 . 1 . . . . . . . . 4813 1 152 . 1 1 17 17 TYR CA C 13 59.89 0.2 . 1 . . . . . . . . 4813 1 153 . 1 1 17 17 TYR CB C 13 36.485 0.2 . 1 . . . . . . . . 4813 1 154 . 1 1 17 17 TYR N N 15 117.974 0.2 . 1 . . . . . . . . 4813 1 155 . 1 1 18 18 GLN H H 1 5.539 0.01 . 1 . . . . . . . . 4813 1 156 . 1 1 18 18 GLN HE21 H 1 6.554 0.01 . 2 . . . . . . . . 4813 1 157 . 1 1 18 18 GLN HE22 H 1 7.105 0.01 . 2 . . . . . . . . 4813 1 158 . 1 1 18 18 GLN CA C 13 55.7 0.2 . 1 . . . . . . . . 4813 1 159 . 1 1 18 18 GLN N N 15 121.688 0.2 . 1 . . . . . . . . 4813 1 160 . 1 1 18 18 GLN NE2 N 15 109.314 0.2 . 1 . . . . . . . . 4813 1 161 . 1 1 19 19 THR H H 1 7.259 0.01 . 1 . . . . . . . . 4813 1 162 . 1 1 19 19 THR HA H 1 3.895 0.01 . 1 . . . . . . . . 4813 1 163 . 1 1 19 19 THR HB H 1 4.240 0.01 . 1 . . . . . . . . 4813 1 164 . 1 1 19 19 THR HG21 H 1 1.109 0.01 . 1 . . . . . . . . 4813 1 165 . 1 1 19 19 THR HG22 H 1 1.109 0.01 . 1 . . . . . . . . 4813 1 166 . 1 1 19 19 THR HG23 H 1 1.109 0.01 . 1 . . . . . . . . 4813 1 167 . 1 1 19 19 THR CA C 13 66.24 0.2 . 1 . . . . . . . . 4813 1 168 . 1 1 19 19 THR CG2 C 13 24.050 0.2 . 1 . . . . . . . . 4813 1 169 . 1 1 19 19 THR N N 15 120.405 0.2 . 1 . . . . . . . . 4813 1 170 . 1 1 20 20 VAL H H 1 7.105 0.01 . 1 . . . . . . . . 4813 1 171 . 1 1 20 20 VAL HA H 1 3.372 0.01 . 1 . . . . . . . . 4813 1 172 . 1 1 20 20 VAL HB H 1 2.250 0.01 . 1 . . . . . . . . 4813 1 173 . 1 1 20 20 VAL HG11 H 1 0.681 0.01 . 1 . . . . . . . . 4813 1 174 . 1 1 20 20 VAL HG12 H 1 0.681 0.01 . 1 . . . . . . . . 4813 1 175 . 1 1 20 20 VAL HG13 H 1 0.681 0.01 . 1 . . . . . . . . 4813 1 176 . 1 1 20 20 VAL HG21 H 1 0.760 0.01 . 1 . . . . . . . . 4813 1 177 . 1 1 20 20 VAL HG22 H 1 0.760 0.01 . 1 . . . . . . . . 4813 1 178 . 1 1 20 20 VAL HG23 H 1 0.760 0.01 . 1 . . . . . . . . 4813 1 179 . 1 1 20 20 VAL CA C 13 67.47 0.2 . 1 . . . . . . . . 4813 1 180 . 1 1 20 20 VAL CB C 13 30.260 0.2 . 1 . . . . . . . . 4813 1 181 . 1 1 20 20 VAL CG1 C 13 21.303 0.2 . 1 . . . . . . . . 4813 1 182 . 1 1 20 20 VAL CG2 C 13 21.600 0.2 . 1 . . . . . . . . 4813 1 183 . 1 1 20 20 VAL N N 15 119.822 0.2 . 1 . . . . . . . . 4813 1 184 . 1 1 21 21 SER H H 1 7.699 0.01 . 1 . . . . . . . . 4813 1 185 . 1 1 21 21 SER HA H 1 3.952 0.01 . 1 . . . . . . . . 4813 1 186 . 1 1 21 21 SER HB2 H 1 3.687 0.01 . 1 . . . . . . . . 4813 1 187 . 1 1 21 21 SER HB3 H 1 3.687 0.01 . 1 . . . . . . . . 4813 1 188 . 1 1 21 21 SER CA C 13 61.66 0.2 . 1 . . . . . . . . 4813 1 189 . 1 1 21 21 SER N N 15 113.052 0.2 . 1 . . . . . . . . 4813 1 190 . 1 1 22 22 ARG H H 1 8.177 0.01 . 1 . . . . . . . . 4813 1 191 . 1 1 22 22 ARG HA H 1 4.039 0.01 . 1 . . . . . . . . 4813 1 192 . 1 1 22 22 ARG HE H 1 7.050 0.01 . 1 . . . . . . . . 4813 1 193 . 1 1 22 22 ARG CA C 13 60.388 0.2 . 1 . . . . . . . . 4813 1 194 . 1 1 22 22 ARG CB C 13 32.040 0.2 . 1 . . . . . . . . 4813 1 195 . 1 1 22 22 ARG N N 15 118.118 0.2 . 1 . . . . . . . . 4813 1 196 . 1 1 23 23 VAL H H 1 7.838 0.01 . 1 . . . . . . . . 4813 1 197 . 1 1 23 23 VAL HA H 1 3.656 0.01 . 1 . . . . . . . . 4813 1 198 . 1 1 23 23 VAL HB H 1 2.240 0.01 . 1 . . . . . . . . 4813 1 199 . 1 1 23 23 VAL HG11 H 1 0.990 0.01 . 1 . . . . . . . . 4813 1 200 . 1 1 23 23 VAL HG12 H 1 0.990 0.01 . 1 . . . . . . . . 4813 1 201 . 1 1 23 23 VAL HG13 H 1 0.990 0.01 . 1 . . . . . . . . 4813 1 202 . 1 1 23 23 VAL HG21 H 1 1.071 0.01 . 1 . . . . . . . . 4813 1 203 . 1 1 23 23 VAL HG22 H 1 1.071 0.01 . 1 . . . . . . . . 4813 1 204 . 1 1 23 23 VAL HG23 H 1 1.071 0.01 . 1 . . . . . . . . 4813 1 205 . 1 1 23 23 VAL CA C 13 66.894 0.2 . 1 . . . . . . . . 4813 1 206 . 1 1 23 23 VAL CB C 13 31.968 0.2 . 1 . . . . . . . . 4813 1 207 . 1 1 23 23 VAL CG1 C 13 21.794 0.2 . 1 . . . . . . . . 4813 1 208 . 1 1 23 23 VAL CG2 C 13 24.540 0.2 . 1 . . . . . . . . 4813 1 209 . 1 1 23 23 VAL N N 15 119.123 0.2 . 1 . . . . . . . . 4813 1 210 . 1 1 24 24 VAL H H 1 8.861 0.01 . 1 . . . . . . . . 4813 1 211 . 1 1 24 24 VAL HA H 1 3.597 0.01 . 1 . . . . . . . . 4813 1 212 . 1 1 24 24 VAL HB H 1 2.220 0.01 . 1 . . . . . . . . 4813 1 213 . 1 1 24 24 VAL HG11 H 1 0.918 0.01 . 1 . . . . . . . . 4813 1 214 . 1 1 24 24 VAL HG12 H 1 0.918 0.01 . 1 . . . . . . . . 4813 1 215 . 1 1 24 24 VAL HG13 H 1 0.918 0.01 . 1 . . . . . . . . 4813 1 216 . 1 1 24 24 VAL HG21 H 1 1.149 0.01 . 1 . . . . . . . . 4813 1 217 . 1 1 24 24 VAL HG22 H 1 1.149 0.01 . 1 . . . . . . . . 4813 1 218 . 1 1 24 24 VAL HG23 H 1 1.149 0.01 . 1 . . . . . . . . 4813 1 219 . 1 1 24 24 VAL CA C 13 66.224 0.2 . 1 . . . . . . . . 4813 1 220 . 1 1 24 24 VAL CB C 13 31.805 0.2 . 1 . . . . . . . . 4813 1 221 . 1 1 24 24 VAL CG1 C 13 20.890 0.2 . 1 . . . . . . . . 4813 1 222 . 1 1 24 24 VAL CG2 C 13 23.890 0.2 . 1 . . . . . . . . 4813 1 223 . 1 1 24 24 VAL N N 15 122.851 0.2 . 1 . . . . . . . . 4813 1 224 . 1 1 25 25 ASN H H 1 7.837 0.01 . 1 . . . . . . . . 4813 1 225 . 1 1 25 25 ASN HA H 1 4.688 0.01 . 1 . . . . . . . . 4813 1 226 . 1 1 25 25 ASN HB2 H 1 2.607 0.01 . 2 . . . . . . . . 4813 1 227 . 1 1 25 25 ASN HB3 H 1 2.786 0.01 . 2 . . . . . . . . 4813 1 228 . 1 1 25 25 ASN HD21 H 1 7.440 0.01 . 2 . . . . . . . . 4813 1 229 . 1 1 25 25 ASN HD22 H 1 7.959 0.01 . 2 . . . . . . . . 4813 1 230 . 1 1 25 25 ASN CA C 13 54.523 0.2 . 1 . . . . . . . . 4813 1 231 . 1 1 25 25 ASN CB C 13 39.310 0.2 . 1 . . . . . . . . 4813 1 232 . 1 1 25 25 ASN N N 15 114.159 0.2 . 1 . . . . . . . . 4813 1 233 . 1 1 25 25 ASN ND2 N 15 118.739 0.2 . 1 . . . . . . . . 4813 1 234 . 1 1 26 26 GLN H H 1 7.882 0.01 . 1 . . . . . . . . 4813 1 235 . 1 1 26 26 GLN HA H 1 3.937 0.01 . 1 . . . . . . . . 4813 1 236 . 1 1 26 26 GLN HB2 H 1 2.156 0.01 . 1 . . . . . . . . 4813 1 237 . 1 1 26 26 GLN HB3 H 1 2.156 0.01 . 1 . . . . . . . . 4813 1 238 . 1 1 26 26 GLN HG2 H 1 2.262 0.01 . 1 . . . . . . . . 4813 1 239 . 1 1 26 26 GLN HG3 H 1 2.262 0.01 . 1 . . . . . . . . 4813 1 240 . 1 1 26 26 GLN HE21 H 1 6.702 0.01 . 2 . . . . . . . . 4813 1 241 . 1 1 26 26 GLN HE22 H 1 7.388 0.01 . 2 . . . . . . . . 4813 1 242 . 1 1 26 26 GLN CA C 13 56.458 0.2 . 1 . . . . . . . . 4813 1 243 . 1 1 26 26 GLN CB C 13 25.752 0.2 . 1 . . . . . . . . 4813 1 244 . 1 1 26 26 GLN CG C 13 34.093 0.2 . 1 . . . . . . . . 4813 1 245 . 1 1 26 26 GLN N N 15 116.593 0.2 . 1 . . . . . . . . 4813 1 246 . 1 1 26 26 GLN NE2 N 15 111.913 0.2 . 1 . . . . . . . . 4813 1 247 . 1 1 27 27 ALA H H 1 8.565 0.01 . 1 . . . . . . . . 4813 1 248 . 1 1 27 27 ALA HA H 1 4.233 0.01 . 1 . . . . . . . . 4813 1 249 . 1 1 27 27 ALA HB1 H 1 1.367 0.01 . 1 . . . . . . . . 4813 1 250 . 1 1 27 27 ALA HB2 H 1 1.367 0.01 . 1 . . . . . . . . 4813 1 251 . 1 1 27 27 ALA HB3 H 1 1.367 0.01 . 1 . . . . . . . . 4813 1 252 . 1 1 27 27 ALA CA C 13 51.99 0.2 . 1 . . . . . . . . 4813 1 253 . 1 1 27 27 ALA CB C 13 19.860 0.2 . 1 . . . . . . . . 4813 1 254 . 1 1 27 27 ALA N N 15 120.432 0.2 . 1 . . . . . . . . 4813 1 255 . 1 1 28 28 SER H H 1 8.123 0.01 . 1 . . . . . . . . 4813 1 256 . 1 1 28 28 SER HA H 1 4.164 0.01 . 1 . . . . . . . . 4813 1 257 . 1 1 28 28 SER HB2 H 1 3.419 0.01 . 1 . . . . . . . . 4813 1 258 . 1 1 28 28 SER HB3 H 1 3.419 0.01 . 1 . . . . . . . . 4813 1 259 . 1 1 28 28 SER CA C 13 59.29 0.2 . 1 . . . . . . . . 4813 1 260 . 1 1 28 28 SER CB C 13 63.6 0.2 . 1 . . . . . . . . 4813 1 261 . 1 1 28 28 SER N N 15 113.309 0.2 . 1 . . . . . . . . 4813 1 262 . 1 1 29 29 HIS H H 1 8.262 0.01 . 1 . . . . . . . . 4813 1 263 . 1 1 29 29 HIS HA H 1 5.023 0.01 . 1 . . . . . . . . 4813 1 264 . 1 1 29 29 HIS HB2 H 1 2.752 0.01 . 2 . . . . . . . . 4813 1 265 . 1 1 29 29 HIS HB3 H 1 3.279 0.01 . 2 . . . . . . . . 4813 1 266 . 1 1 29 29 HIS HD2 H 1 7.302 0.01 . 1 . . . . . . . . 4813 1 267 . 1 1 29 29 HIS HE1 H 1 8.714 0.01 . 1 . . . . . . . . 4813 1 268 . 1 1 29 29 HIS CA C 13 55.095 0.2 . 1 . . . . . . . . 4813 1 269 . 1 1 29 29 HIS CB C 13 26.220 0.2 . 1 . . . . . . . . 4813 1 270 . 1 1 29 29 HIS N N 15 113.425 0.2 . 1 . . . . . . . . 4813 1 271 . 1 1 30 30 VAL H H 1 7.593 0.01 . 1 . . . . . . . . 4813 1 272 . 1 1 30 30 VAL HA H 1 4.667 0.01 . 1 . . . . . . . . 4813 1 273 . 1 1 30 30 VAL HB H 1 1.765 0.01 . 1 . . . . . . . . 4813 1 274 . 1 1 30 30 VAL HG11 H 1 0.971 0.01 . 1 . . . . . . . . 4813 1 275 . 1 1 30 30 VAL HG12 H 1 0.971 0.01 . 1 . . . . . . . . 4813 1 276 . 1 1 30 30 VAL HG13 H 1 0.971 0.01 . 1 . . . . . . . . 4813 1 277 . 1 1 30 30 VAL HG21 H 1 0.781 0.01 . 1 . . . . . . . . 4813 1 278 . 1 1 30 30 VAL HG22 H 1 0.781 0.01 . 1 . . . . . . . . 4813 1 279 . 1 1 30 30 VAL HG23 H 1 0.781 0.01 . 1 . . . . . . . . 4813 1 280 . 1 1 30 30 VAL CA C 13 60.324 0.2 . 1 . . . . . . . . 4813 1 281 . 1 1 30 30 VAL CB C 13 33.610 0.2 . 1 . . . . . . . . 4813 1 282 . 1 1 30 30 VAL CG1 C 13 21.226 0.2 . 1 . . . . . . . . 4813 1 283 . 1 1 30 30 VAL CG2 C 13 21.839 0.2 . 1 . . . . . . . . 4813 1 284 . 1 1 30 30 VAL N N 15 118.290 0.2 . 1 . . . . . . . . 4813 1 285 . 1 1 31 31 SER H H 1 9.760 0.01 . 1 . . . . . . . . 4813 1 286 . 1 1 31 31 SER HA H 1 4.436 0.01 . 1 . . . . . . . . 4813 1 287 . 1 1 31 31 SER HB2 H 1 4.032 0.01 . 2 . . . . . . . . 4813 1 288 . 1 1 31 31 SER HB3 H 1 4.325 0.01 . 2 . . . . . . . . 4813 1 289 . 1 1 31 31 SER CA C 13 58.64 0.2 . 1 . . . . . . . . 4813 1 290 . 1 1 31 31 SER CB C 13 64.2 0.2 . 1 . . . . . . . . 4813 1 291 . 1 1 31 31 SER N N 15 126.249 0.2 . 1 . . . . . . . . 4813 1 292 . 1 1 32 32 ALA H H 1 8.963 0.01 . 1 . . . . . . . . 4813 1 293 . 1 1 32 32 ALA HA H 1 4.079 0.01 . 1 . . . . . . . . 4813 1 294 . 1 1 32 32 ALA HB1 H 1 1.486 0.01 . 1 . . . . . . . . 4813 1 295 . 1 1 32 32 ALA HB2 H 1 1.486 0.01 . 1 . . . . . . . . 4813 1 296 . 1 1 32 32 ALA HB3 H 1 1.486 0.01 . 1 . . . . . . . . 4813 1 297 . 1 1 32 32 ALA CA C 13 55.92 0.2 . 1 . . . . . . . . 4813 1 298 . 1 1 32 32 ALA CB C 13 17.831 0.2 . 1 . . . . . . . . 4813 1 299 . 1 1 32 32 ALA N N 15 125.927 0.2 . 1 . . . . . . . . 4813 1 300 . 1 1 33 33 LYS H H 1 8.429 0.01 . 1 . . . . . . . . 4813 1 301 . 1 1 33 33 LYS HA H 1 4.101 0.01 . 1 . . . . . . . . 4813 1 302 . 1 1 33 33 LYS HB2 H 1 1.783 0.01 . 2 . . . . . . . . 4813 1 303 . 1 1 33 33 LYS HB3 H 1 1.875 0.01 . 2 . . . . . . . . 4813 1 304 . 1 1 33 33 LYS HG2 H 1 1.435 0.01 . 2 . . . . . . . . 4813 1 305 . 1 1 33 33 LYS HG3 H 1 1.523 0.01 . 2 . . . . . . . . 4813 1 306 . 1 1 33 33 LYS HD2 H 1 1.689 0.01 . 1 . . . . . . . . 4813 1 307 . 1 1 33 33 LYS HD3 H 1 1.689 0.01 . 1 . . . . . . . . 4813 1 308 . 1 1 33 33 LYS HE2 H 1 2.976 0.01 . 1 . . . . . . . . 4813 1 309 . 1 1 33 33 LYS HE3 H 1 2.976 0.01 . 1 . . . . . . . . 4813 1 310 . 1 1 33 33 LYS CA C 13 58.87 0.2 . 1 . . . . . . . . 4813 1 311 . 1 1 33 33 LYS CB C 13 31.780 0.2 . 1 . . . . . . . . 4813 1 312 . 1 1 33 33 LYS CG C 13 24.560 0.2 . 1 . . . . . . . . 4813 1 313 . 1 1 33 33 LYS CD C 13 28.890 0.2 . 1 . . . . . . . . 4813 1 314 . 1 1 33 33 LYS CE C 13 41.944 0.2 . 1 . . . . . . . . 4813 1 315 . 1 1 33 33 LYS N N 15 116.385 0.2 . 1 . . . . . . . . 4813 1 316 . 1 1 34 34 THR H H 1 7.604 0.01 . 1 . . . . . . . . 4813 1 317 . 1 1 34 34 THR HA H 1 3.742 0.01 . 1 . . . . . . . . 4813 1 318 . 1 1 34 34 THR HB H 1 4.257 0.01 . 1 . . . . . . . . 4813 1 319 . 1 1 34 34 THR HG21 H 1 1.063 0.01 . 1 . . . . . . . . 4813 1 320 . 1 1 34 34 THR HG22 H 1 1.063 0.01 . 1 . . . . . . . . 4813 1 321 . 1 1 34 34 THR HG23 H 1 1.063 0.01 . 1 . . . . . . . . 4813 1 322 . 1 1 34 34 THR CA C 13 66.182 0.2 . 1 . . . . . . . . 4813 1 323 . 1 1 34 34 THR CB C 13 67.15 0.2 . 1 . . . . . . . . 4813 1 324 . 1 1 34 34 THR CG2 C 13 24.550 0.2 . 1 . . . . . . . . 4813 1 325 . 1 1 34 34 THR N N 15 119.999 0.2 . 1 . . . . . . . . 4813 1 326 . 1 1 35 35 ARG H H 1 8.946 0.01 . 1 . . . . . . . . 4813 1 327 . 1 1 35 35 ARG HA H 1 3.622 0.01 . 1 . . . . . . . . 4813 1 328 . 1 1 35 35 ARG HB2 H 1 1.824 0.01 . 1 . . . . . . . . 4813 1 329 . 1 1 35 35 ARG HB3 H 1 1.824 0.01 . 1 . . . . . . . . 4813 1 330 . 1 1 35 35 ARG HG2 H 1 1.511 0.01 . 1 . . . . . . . . 4813 1 331 . 1 1 35 35 ARG HG3 H 1 1.511 0.01 . 1 . . . . . . . . 4813 1 332 . 1 1 35 35 ARG HD2 H 1 3.280 0.01 . 1 . . . . . . . . 4813 1 333 . 1 1 35 35 ARG HD3 H 1 3.280 0.01 . 1 . . . . . . . . 4813 1 334 . 1 1 35 35 ARG HE H 1 7.492 0.01 . 1 . . . . . . . . 4813 1 335 . 1 1 35 35 ARG CA C 13 60.694 0.2 . 1 . . . . . . . . 4813 1 336 . 1 1 35 35 ARG CB C 13 29.709 0.2 . 1 . . . . . . . . 4813 1 337 . 1 1 35 35 ARG CG C 13 27.721 0.2 . 1 . . . . . . . . 4813 1 338 . 1 1 35 35 ARG CD C 13 43.125 0.2 . 1 . . . . . . . . 4813 1 339 . 1 1 35 35 ARG N N 15 122.961 0.2 . 1 . . . . . . . . 4813 1 340 . 1 1 36 36 GLU H H 1 8.073 0.01 . 1 . . . . . . . . 4813 1 341 . 1 1 36 36 GLU HA H 1 4.041 0.01 . 1 . . . . . . . . 4813 1 342 . 1 1 36 36 GLU HB2 H 1 2.092 0.01 . 1 . . . . . . . . 4813 1 343 . 1 1 36 36 GLU HB3 H 1 2.092 0.01 . 1 . . . . . . . . 4813 1 344 . 1 1 36 36 GLU HG2 H 1 2.250 0.01 . 2 . . . . . . . . 4813 1 345 . 1 1 36 36 GLU HG3 H 1 2.450 0.01 . 2 . . . . . . . . 4813 1 346 . 1 1 36 36 GLU CA C 13 59.546 0.2 . 1 . . . . . . . . 4813 1 347 . 1 1 36 36 GLU CB C 13 29.500 0.2 . 1 . . . . . . . . 4813 1 348 . 1 1 36 36 GLU CG C 13 36.120 0.2 . 1 . . . . . . . . 4813 1 349 . 1 1 36 36 GLU N N 15 116.925 0.2 . 1 . . . . . . . . 4813 1 350 . 1 1 37 37 LYS H H 1 7.657 0.01 . 1 . . . . . . . . 4813 1 351 . 1 1 37 37 LYS HA H 1 4.205 0.01 . 1 . . . . . . . . 4813 1 352 . 1 1 37 37 LYS HB2 H 1 1.965 0.01 . 2 . . . . . . . . 4813 1 353 . 1 1 37 37 LYS HB3 H 1 2.050 0.01 . 2 . . . . . . . . 4813 1 354 . 1 1 37 37 LYS HG2 H 1 1.590 0.01 . 2 . . . . . . . . 4813 1 355 . 1 1 37 37 LYS HG3 H 1 1.657 0.01 . 2 . . . . . . . . 4813 1 356 . 1 1 37 37 LYS HD2 H 1 1.770 0.01 . 1 . . . . . . . . 4813 1 357 . 1 1 37 37 LYS HD3 H 1 1.770 0.01 . 1 . . . . . . . . 4813 1 358 . 1 1 37 37 LYS HE2 H 1 2.976 0.01 . 1 . . . . . . . . 4813 1 359 . 1 1 37 37 LYS HE3 H 1 2.976 0.01 . 1 . . . . . . . . 4813 1 360 . 1 1 37 37 LYS CA C 13 59.395 0.2 . 1 . . . . . . . . 4813 1 361 . 1 1 37 37 LYS CB C 13 32.600 0.2 . 1 . . . . . . . . 4813 1 362 . 1 1 37 37 LYS CG C 13 24.850 0.2 . 1 . . . . . . . . 4813 1 363 . 1 1 37 37 LYS CD C 13 29.450 0.2 . 1 . . . . . . . . 4813 1 364 . 1 1 37 37 LYS CE C 13 41.944 0.2 . 1 . . . . . . . . 4813 1 365 . 1 1 37 37 LYS N N 15 119.254 0.2 . 1 . . . . . . . . 4813 1 366 . 1 1 38 38 VAL H H 1 8.347 0.01 . 1 . . . . . . . . 4813 1 367 . 1 1 38 38 VAL HA H 1 3.455 0.01 . 1 . . . . . . . . 4813 1 368 . 1 1 38 38 VAL HB H 1 2.170 0.01 . 1 . . . . . . . . 4813 1 369 . 1 1 38 38 VAL HG11 H 1 0.906 0.01 . 1 . . . . . . . . 4813 1 370 . 1 1 38 38 VAL HG12 H 1 0.906 0.01 . 1 . . . . . . . . 4813 1 371 . 1 1 38 38 VAL HG13 H 1 0.906 0.01 . 1 . . . . . . . . 4813 1 372 . 1 1 38 38 VAL HG21 H 1 0.889 0.01 . 1 . . . . . . . . 4813 1 373 . 1 1 38 38 VAL HG22 H 1 0.889 0.01 . 1 . . . . . . . . 4813 1 374 . 1 1 38 38 VAL HG23 H 1 0.889 0.01 . 1 . . . . . . . . 4813 1 375 . 1 1 38 38 VAL CA C 13 66.898 0.2 . 1 . . . . . . . . 4813 1 376 . 1 1 38 38 VAL CB C 13 31.654 0.2 . 1 . . . . . . . . 4813 1 377 . 1 1 38 38 VAL CG1 C 13 23.280 0.2 . 1 . . . . . . . . 4813 1 378 . 1 1 38 38 VAL CG2 C 13 24.310 0.2 . 1 . . . . . . . . 4813 1 379 . 1 1 38 38 VAL N N 15 120.192 0.2 . 1 . . . . . . . . 4813 1 380 . 1 1 39 39 GLU H H 1 9.093 0.01 . 1 . . . . . . . . 4813 1 381 . 1 1 39 39 GLU HA H 1 4.050 0.01 . 1 . . . . . . . . 4813 1 382 . 1 1 39 39 GLU HB2 H 1 1.958 0.01 . 2 . . . . . . . . 4813 1 383 . 1 1 39 39 GLU HB3 H 1 2.130 0.01 . 2 . . . . . . . . 4813 1 384 . 1 1 39 39 GLU HG2 H 1 2.100 0.01 . 2 . . . . . . . . 4813 1 385 . 1 1 39 39 GLU HG3 H 1 2.510 0.01 . 2 . . . . . . . . 4813 1 386 . 1 1 39 39 GLU CA C 13 60.42 0.2 . 1 . . . . . . . . 4813 1 387 . 1 1 39 39 GLU CB C 13 28.880 0.2 . 1 . . . . . . . . 4813 1 388 . 1 1 39 39 GLU CG C 13 37.330 0.2 . 1 . . . . . . . . 4813 1 389 . 1 1 39 39 GLU N N 15 120.521 0.2 . 1 . . . . . . . . 4813 1 390 . 1 1 40 40 ALA H H 1 8.063 0.01 . 1 . . . . . . . . 4813 1 391 . 1 1 40 40 ALA HA H 1 4.245 0.01 . 1 . . . . . . . . 4813 1 392 . 1 1 40 40 ALA HB1 H 1 1.567 0.01 . 1 . . . . . . . . 4813 1 393 . 1 1 40 40 ALA HB2 H 1 1.567 0.01 . 1 . . . . . . . . 4813 1 394 . 1 1 40 40 ALA HB3 H 1 1.567 0.01 . 1 . . . . . . . . 4813 1 395 . 1 1 40 40 ALA CA C 13 55.11 0.2 . 1 . . . . . . . . 4813 1 396 . 1 1 40 40 ALA CB C 13 17.720 0.2 . 1 . . . . . . . . 4813 1 397 . 1 1 40 40 ALA N N 15 121.925 0.2 . 1 . . . . . . . . 4813 1 398 . 1 1 41 41 ALA H H 1 7.649 0.01 . 1 . . . . . . . . 4813 1 399 . 1 1 41 41 ALA HA H 1 3.947 0.01 . 1 . . . . . . . . 4813 1 400 . 1 1 41 41 ALA HB1 H 1 1.613 0.01 . 1 . . . . . . . . 4813 1 401 . 1 1 41 41 ALA HB2 H 1 1.613 0.01 . 1 . . . . . . . . 4813 1 402 . 1 1 41 41 ALA HB3 H 1 1.613 0.01 . 1 . . . . . . . . 4813 1 403 . 1 1 41 41 ALA CA C 13 55.045 0.2 . 1 . . . . . . . . 4813 1 404 . 1 1 41 41 ALA CB C 13 20.300 0.2 . 1 . . . . . . . . 4813 1 405 . 1 1 41 41 ALA N N 15 121.342 0.2 . 1 . . . . . . . . 4813 1 406 . 1 1 42 42 MET H H 1 8.688 0.01 . 1 . . . . . . . . 4813 1 407 . 1 1 42 42 MET HA H 1 3.697 0.01 . 1 . . . . . . . . 4813 1 408 . 1 1 42 42 MET HG2 H 1 2.895 0.01 . 1 . . . . . . . . 4813 1 409 . 1 1 42 42 MET HG3 H 1 2.895 0.01 . 1 . . . . . . . . 4813 1 410 . 1 1 42 42 MET HE1 H 1 2.084 0.01 . 1 . . . . . . . . 4813 1 411 . 1 1 42 42 MET HE2 H 1 2.084 0.01 . 1 . . . . . . . . 4813 1 412 . 1 1 42 42 MET HE3 H 1 2.084 0.01 . 1 . . . . . . . . 4813 1 413 . 1 1 42 42 MET CA C 13 60.539 0.2 . 1 . . . . . . . . 4813 1 414 . 1 1 42 42 MET CG C 13 32.011 0.2 . 1 . . . . . . . . 4813 1 415 . 1 1 42 42 MET CE C 13 16.140 0.2 . 1 . . . . . . . . 4813 1 416 . 1 1 42 42 MET N N 15 115.607 0.2 . 1 . . . . . . . . 4813 1 417 . 1 1 43 43 ALA H H 1 7.699 0.01 . 1 . . . . . . . . 4813 1 418 . 1 1 43 43 ALA HA H 1 4.251 0.01 . 1 . . . . . . . . 4813 1 419 . 1 1 43 43 ALA HB1 H 1 1.523 0.01 . 1 . . . . . . . . 4813 1 420 . 1 1 43 43 ALA HB2 H 1 1.523 0.01 . 1 . . . . . . . . 4813 1 421 . 1 1 43 43 ALA HB3 H 1 1.523 0.01 . 1 . . . . . . . . 4813 1 422 . 1 1 43 43 ALA CA C 13 54.592 0.2 . 1 . . . . . . . . 4813 1 423 . 1 1 43 43 ALA CB C 13 17.926 0.2 . 1 . . . . . . . . 4813 1 424 . 1 1 43 43 ALA N N 15 119.984 0.2 . 1 . . . . . . . . 4813 1 425 . 1 1 44 44 GLU H H 1 8.158 0.01 . 1 . . . . . . . . 4813 1 426 . 1 1 44 44 GLU HA H 1 3.967 0.01 . 1 . . . . . . . . 4813 1 427 . 1 1 44 44 GLU HB2 H 1 1.858 0.01 . 2 . . . . . . . . 4813 1 428 . 1 1 44 44 GLU HB3 H 1 2.057 0.01 . 2 . . . . . . . . 4813 1 429 . 1 1 44 44 GLU HG2 H 1 2.322 0.01 . 1 . . . . . . . . 4813 1 430 . 1 1 44 44 GLU HG3 H 1 2.322 0.01 . 1 . . . . . . . . 4813 1 431 . 1 1 44 44 GLU CA C 13 58.98 0.2 . 1 . . . . . . . . 4813 1 432 . 1 1 44 44 GLU CB C 13 29.320 0.2 . 1 . . . . . . . . 4813 1 433 . 1 1 44 44 GLU CG C 13 35.540 0.2 . 1 . . . . . . . . 4813 1 434 . 1 1 44 44 GLU N N 15 119.337 0.2 . 1 . . . . . . . . 4813 1 435 . 1 1 45 45 LEU H H 1 7.678 0.01 . 1 . . . . . . . . 4813 1 436 . 1 1 45 45 LEU HA H 1 4.150 0.01 . 1 . . . . . . . . 4813 1 437 . 1 1 45 45 LEU HB2 H 1 1.430 0.01 . 2 . . . . . . . . 4813 1 438 . 1 1 45 45 LEU HB3 H 1 1.580 0.01 . 2 . . . . . . . . 4813 1 439 . 1 1 45 45 LEU HG H 1 1.302 0.01 . 1 . . . . . . . . 4813 1 440 . 1 1 45 45 LEU HD11 H 1 0.417 0.01 . 1 . . . . . . . . 4813 1 441 . 1 1 45 45 LEU HD12 H 1 0.417 0.01 . 1 . . . . . . . . 4813 1 442 . 1 1 45 45 LEU HD13 H 1 0.417 0.01 . 1 . . . . . . . . 4813 1 443 . 1 1 45 45 LEU HD21 H 1 0.536 0.01 . 1 . . . . . . . . 4813 1 444 . 1 1 45 45 LEU HD22 H 1 0.536 0.01 . 1 . . . . . . . . 4813 1 445 . 1 1 45 45 LEU HD23 H 1 0.536 0.01 . 1 . . . . . . . . 4813 1 446 . 1 1 45 45 LEU CA C 13 54.385 0.2 . 1 . . . . . . . . 4813 1 447 . 1 1 45 45 LEU CB C 13 42.200 0.2 . 1 . . . . . . . . 4813 1 448 . 1 1 45 45 LEU CG C 13 26.597 0.2 . 1 . . . . . . . . 4813 1 449 . 1 1 45 45 LEU CD1 C 13 25.680 0.2 . 1 . . . . . . . . 4813 1 450 . 1 1 45 45 LEU CD2 C 13 21.700 0.2 . 1 . . . . . . . . 4813 1 451 . 1 1 45 45 LEU N N 15 114.428 0.2 . 1 . . . . . . . . 4813 1 452 . 1 1 46 46 ASN H H 1 7.683 0.01 . 1 . . . . . . . . 4813 1 453 . 1 1 46 46 ASN HA H 1 4.248 0.01 . 1 . . . . . . . . 4813 1 454 . 1 1 46 46 ASN HB2 H 1 2.635 0.01 . 2 . . . . . . . . 4813 1 455 . 1 1 46 46 ASN HB3 H 1 3.111 0.01 . 2 . . . . . . . . 4813 1 456 . 1 1 46 46 ASN HD21 H 1 6.621 0.01 . 2 . . . . . . . . 4813 1 457 . 1 1 46 46 ASN HD22 H 1 7.322 0.01 . 2 . . . . . . . . 4813 1 458 . 1 1 46 46 ASN CA C 13 53.96 0.2 . 1 . . . . . . . . 4813 1 459 . 1 1 46 46 ASN CB C 13 37.060 0.2 . 1 . . . . . . . . 4813 1 460 . 1 1 46 46 ASN N N 15 116.981 0.2 . 1 . . . . . . . . 4813 1 461 . 1 1 46 46 ASN ND2 N 15 111.217 0.2 . 1 . . . . . . . . 4813 1 462 . 1 1 47 47 TYR H H 1 8.029 0.01 . 1 . . . . . . . . 4813 1 463 . 1 1 47 47 TYR HA H 1 4.146 0.01 . 1 . . . . . . . . 4813 1 464 . 1 1 47 47 TYR HB2 H 1 2.383 0.01 . 2 . . . . . . . . 4813 1 465 . 1 1 47 47 TYR HB3 H 1 2.577 0.01 . 2 . . . . . . . . 4813 1 466 . 1 1 47 47 TYR HD1 H 1 6.699 0.01 . 1 . . . . . . . . 4813 1 467 . 1 1 47 47 TYR HD2 H 1 6.699 0.01 . 1 . . . . . . . . 4813 1 468 . 1 1 47 47 TYR HE1 H 1 6.618 0.01 . 1 . . . . . . . . 4813 1 469 . 1 1 47 47 TYR HE2 H 1 6.618 0.01 . 1 . . . . . . . . 4813 1 470 . 1 1 47 47 TYR HH H 1 9.488 0.01 . 1 . . . . . . . . 4813 1 471 . 1 1 47 47 TYR CA C 13 58.622 0.2 . 1 . . . . . . . . 4813 1 472 . 1 1 47 47 TYR CB C 13 39.340 0.2 . 1 . . . . . . . . 4813 1 473 . 1 1 47 47 TYR N N 15 116.203 0.2 . 1 . . . . . . . . 4813 1 474 . 1 1 48 48 ILE H H 1 7.472 0.01 . 1 . . . . . . . . 4813 1 475 . 1 1 48 48 ILE HA H 1 3.942 0.01 . 1 . . . . . . . . 4813 1 476 . 1 1 48 48 ILE HB H 1 1.511 0.01 . 1 . . . . . . . . 4813 1 477 . 1 1 48 48 ILE HG12 H 1 0.897 0.01 . 2 . . . . . . . . 4813 1 478 . 1 1 48 48 ILE HG13 H 1 1.326 0.01 . 2 . . . . . . . . 4813 1 479 . 1 1 48 48 ILE HG21 H 1 0.734 0.01 . 1 . . . . . . . . 4813 1 480 . 1 1 48 48 ILE HG22 H 1 0.734 0.01 . 1 . . . . . . . . 4813 1 481 . 1 1 48 48 ILE HG23 H 1 0.734 0.01 . 1 . . . . . . . . 4813 1 482 . 1 1 48 48 ILE HD11 H 1 0.737 0.01 . 1 . . . . . . . . 4813 1 483 . 1 1 48 48 ILE HD12 H 1 0.737 0.01 . 1 . . . . . . . . 4813 1 484 . 1 1 48 48 ILE HD13 H 1 0.737 0.01 . 1 . . . . . . . . 4813 1 485 . 1 1 48 48 ILE CA C 13 57.6 0.2 . 1 . . . . . . . . 4813 1 486 . 1 1 48 48 ILE CB C 13 40.920 0.2 . 1 . . . . . . . . 4813 1 487 . 1 1 48 48 ILE CG1 C 13 26.575 0.2 . 1 . . . . . . . . 4813 1 488 . 1 1 48 48 ILE CG2 C 13 16.400 0.2 . 1 . . . . . . . . 4813 1 489 . 1 1 48 48 ILE CD1 C 13 12.632 0.2 . 1 . . . . . . . . 4813 1 490 . 1 1 48 48 ILE N N 15 130.283 0.2 . 1 . . . . . . . . 4813 1 491 . 1 1 49 49 PRO HA H 1 4.050 0.01 . 1 . . . . . . . . 4813 1 492 . 1 1 49 49 PRO HB2 H 1 1.457 0.01 . 2 . . . . . . . . 4813 1 493 . 1 1 49 49 PRO HB3 H 1 2.114 0.01 . 2 . . . . . . . . 4813 1 494 . 1 1 49 49 PRO HG2 H 1 1.768 0.01 . 2 . . . . . . . . 4813 1 495 . 1 1 49 49 PRO HG3 H 1 1.880 0.01 . 2 . . . . . . . . 4813 1 496 . 1 1 49 49 PRO HD2 H 1 3.001 0.01 . 2 . . . . . . . . 4813 1 497 . 1 1 49 49 PRO HD3 H 1 3.356 0.01 . 2 . . . . . . . . 4813 1 498 . 1 1 50 50 ASN H H 1 9.057 0.01 . 1 . . . . . . . . 4813 1 499 . 1 1 50 50 ASN HA H 1 4.425 0.01 . 1 . . . . . . . . 4813 1 500 . 1 1 50 50 ASN HB2 H 1 2.706 0.01 . 2 . . . . . . . . 4813 1 501 . 1 1 50 50 ASN HB3 H 1 3.060 0.01 . 2 . . . . . . . . 4813 1 502 . 1 1 50 50 ASN HD21 H 1 6.860 0.01 . 2 . . . . . . . . 4813 1 503 . 1 1 50 50 ASN HD22 H 1 7.915 0.01 . 2 . . . . . . . . 4813 1 504 . 1 1 50 50 ASN CA C 13 53.452 0.2 . 1 . . . . . . . . 4813 1 505 . 1 1 50 50 ASN CB C 13 38.600 0.2 . 1 . . . . . . . . 4813 1 506 . 1 1 50 50 ASN N N 15 122.980 0.2 . 1 . . . . . . . . 4813 1 507 . 1 1 50 50 ASN ND2 N 15 112.416 0.2 . 1 . . . . . . . . 4813 1 508 . 1 1 51 51 ARG H H 1 8.351 0.01 . 1 . . . . . . . . 4813 1 509 . 1 1 51 51 ARG HA H 1 4.260 0.01 . 1 . . . . . . . . 4813 1 510 . 1 1 51 51 ARG HB2 H 1 1.827 0.01 . 1 . . . . . . . . 4813 1 511 . 1 1 51 51 ARG HB3 H 1 1.827 0.01 . 1 . . . . . . . . 4813 1 512 . 1 1 51 51 ARG HG2 H 1 1.699 0.01 . 1 . . . . . . . . 4813 1 513 . 1 1 51 51 ARG HG3 H 1 1.699 0.01 . 1 . . . . . . . . 4813 1 514 . 1 1 51 51 ARG HD2 H 1 3.176 0.01 . 1 . . . . . . . . 4813 1 515 . 1 1 51 51 ARG HD3 H 1 3.176 0.01 . 1 . . . . . . . . 4813 1 516 . 1 1 51 51 ARG HE H 1 7.080 0.01 . 1 . . . . . . . . 4813 1 517 . 1 1 51 51 ARG CA C 13 58.13 0.2 . 1 . . . . . . . . 4813 1 518 . 1 1 51 51 ARG CB C 13 30.020 0.2 . 1 . . . . . . . . 4813 1 519 . 1 1 51 51 ARG CG C 13 26.798 0.2 . 1 . . . . . . . . 4813 1 520 . 1 1 51 51 ARG CD C 13 43.102 0.2 . 1 . . . . . . . . 4813 1 521 . 1 1 51 51 ARG N N 15 127.431 0.2 . 1 . . . . . . . . 4813 1 522 . 1 1 52 52 VAL H H 1 7.774 0.01 . 1 . . . . . . . . 4813 1 523 . 1 1 52 52 VAL HA H 1 3.680 0.01 . 1 . . . . . . . . 4813 1 524 . 1 1 52 52 VAL HB H 1 2.272 0.01 . 1 . . . . . . . . 4813 1 525 . 1 1 52 52 VAL HG11 H 1 0.877 0.01 . 1 . . . . . . . . 4813 1 526 . 1 1 52 52 VAL HG12 H 1 0.877 0.01 . 1 . . . . . . . . 4813 1 527 . 1 1 52 52 VAL HG13 H 1 0.877 0.01 . 1 . . . . . . . . 4813 1 528 . 1 1 52 52 VAL HG21 H 1 0.920 0.01 . 1 . . . . . . . . 4813 1 529 . 1 1 52 52 VAL HG22 H 1 0.920 0.01 . 1 . . . . . . . . 4813 1 530 . 1 1 52 52 VAL HG23 H 1 0.920 0.01 . 1 . . . . . . . . 4813 1 531 . 1 1 52 52 VAL CA C 13 65.995 0.2 . 1 . . . . . . . . 4813 1 532 . 1 1 52 52 VAL CB C 13 30.930 0.2 . 1 . . . . . . . . 4813 1 533 . 1 1 52 52 VAL CG1 C 13 23.120 0.2 . 1 . . . . . . . . 4813 1 534 . 1 1 52 52 VAL CG2 C 13 21.864 0.2 . 1 . . . . . . . . 4813 1 535 . 1 1 52 52 VAL N N 15 119.620 0.2 . 1 . . . . . . . . 4813 1 536 . 1 1 53 53 ALA H H 1 7.377 0.01 . 1 . . . . . . . . 4813 1 537 . 1 1 53 53 ALA HA H 1 3.850 0.01 . 1 . . . . . . . . 4813 1 538 . 1 1 53 53 ALA HB1 H 1 1.756 0.01 . 1 . . . . . . . . 4813 1 539 . 1 1 53 53 ALA HB2 H 1 1.756 0.01 . 1 . . . . . . . . 4813 1 540 . 1 1 53 53 ALA HB3 H 1 1.756 0.01 . 1 . . . . . . . . 4813 1 541 . 1 1 53 53 ALA CA C 13 55.12 0.2 . 1 . . . . . . . . 4813 1 542 . 1 1 53 53 ALA CB C 13 18.867 0.2 . 1 . . . . . . . . 4813 1 543 . 1 1 53 53 ALA N N 15 121.827 0.2 . 1 . . . . . . . . 4813 1 544 . 1 1 54 54 GLN H H 1 7.662 0.01 . 1 . . . . . . . . 4813 1 545 . 1 1 54 54 GLN HA H 1 3.850 0.01 . 1 . . . . . . . . 4813 1 546 . 1 1 54 54 GLN HB2 H 1 1.910 0.01 . 2 . . . . . . . . 4813 1 547 . 1 1 54 54 GLN HB3 H 1 2.070 0.01 . 2 . . . . . . . . 4813 1 548 . 1 1 54 54 GLN HG2 H 1 2.440 0.01 . 2 . . . . . . . . 4813 1 549 . 1 1 54 54 GLN HG3 H 1 2.579 0.01 . 2 . . . . . . . . 4813 1 550 . 1 1 54 54 GLN HE21 H 1 6.516 0.01 . 2 . . . . . . . . 4813 1 551 . 1 1 54 54 GLN HE22 H 1 8.262 0.01 . 2 . . . . . . . . 4813 1 552 . 1 1 54 54 GLN CA C 13 59.776 0.2 . 1 . . . . . . . . 4813 1 553 . 1 1 54 54 GLN CB C 13 30.320 0.2 . 1 . . . . . . . . 4813 1 554 . 1 1 54 54 GLN CG C 13 34.080 0.2 . 1 . . . . . . . . 4813 1 555 . 1 1 54 54 GLN N N 15 113.367 0.2 . 1 . . . . . . . . 4813 1 556 . 1 1 54 54 GLN NE2 N 15 113.428 0.2 . 1 . . . . . . . . 4813 1 557 . 1 1 55 55 GLN H H 1 8.064 0.01 . 1 . . . . . . . . 4813 1 558 . 1 1 55 55 GLN HA H 1 3.968 0.01 . 1 . . . . . . . . 4813 1 559 . 1 1 55 55 GLN HB2 H 1 1.992 0.01 . 2 . . . . . . . . 4813 1 560 . 1 1 55 55 GLN HB3 H 1 2.215 0.01 . 2 . . . . . . . . 4813 1 561 . 1 1 55 55 GLN HG2 H 1 2.270 0.01 . 2 . . . . . . . . 4813 1 562 . 1 1 55 55 GLN HG3 H 1 2.524 0.01 . 2 . . . . . . . . 4813 1 563 . 1 1 55 55 GLN HE21 H 1 6.762 0.01 . 2 . . . . . . . . 4813 1 564 . 1 1 55 55 GLN HE22 H 1 7.410 0.01 . 2 . . . . . . . . 4813 1 565 . 1 1 55 55 GLN CA C 13 58.54 0.2 . 1 . . . . . . . . 4813 1 566 . 1 1 55 55 GLN CB C 13 28.931 0.2 . 1 . . . . . . . . 4813 1 567 . 1 1 55 55 GLN CG C 13 34.500 0.2 . 1 . . . . . . . . 4813 1 568 . 1 1 55 55 GLN N N 15 118.043 0.2 . 1 . . . . . . . . 4813 1 569 . 1 1 55 55 GLN NE2 N 15 111.690 0.2 . 1 . . . . . . . . 4813 1 570 . 1 1 56 56 LEU H H 1 8.026 0.01 . 1 . . . . . . . . 4813 1 571 . 1 1 56 56 LEU HA H 1 3.873 0.01 . 1 . . . . . . . . 4813 1 572 . 1 1 56 56 LEU HB2 H 1 1.072 0.01 . 2 . . . . . . . . 4813 1 573 . 1 1 56 56 LEU HB3 H 1 1.436 0.01 . 2 . . . . . . . . 4813 1 574 . 1 1 56 56 LEU HG H 1 1.220 0.01 . 1 . . . . . . . . 4813 1 575 . 1 1 56 56 LEU HD11 H 1 0.639 0.01 . 1 . . . . . . . . 4813 1 576 . 1 1 56 56 LEU HD12 H 1 0.639 0.01 . 1 . . . . . . . . 4813 1 577 . 1 1 56 56 LEU HD13 H 1 0.639 0.01 . 1 . . . . . . . . 4813 1 578 . 1 1 56 56 LEU HD21 H 1 0.105 0.01 . 1 . . . . . . . . 4813 1 579 . 1 1 56 56 LEU HD22 H 1 0.105 0.01 . 1 . . . . . . . . 4813 1 580 . 1 1 56 56 LEU HD23 H 1 0.105 0.01 . 1 . . . . . . . . 4813 1 581 . 1 1 56 56 LEU CA C 13 57.337 0.2 . 1 . . . . . . . . 4813 1 582 . 1 1 56 56 LEU CB C 13 41.430 0.2 . 1 . . . . . . . . 4813 1 583 . 1 1 56 56 LEU CG C 13 25.520 0.2 . 1 . . . . . . . . 4813 1 584 . 1 1 56 56 LEU CD1 C 13 22.740 0.2 . 1 . . . . . . . . 4813 1 585 . 1 1 56 56 LEU CD2 C 13 25.481 0.2 . 1 . . . . . . . . 4813 1 586 . 1 1 56 56 LEU N N 15 121.327 0.2 . 1 . . . . . . . . 4813 1 587 . 1 1 57 57 ALA H H 1 6.846 0.01 . 1 . . . . . . . . 4813 1 588 . 1 1 57 57 ALA HA H 1 4.185 0.01 . 1 . . . . . . . . 4813 1 589 . 1 1 57 57 ALA HB1 H 1 1.392 0.01 . 1 . . . . . . . . 4813 1 590 . 1 1 57 57 ALA HB2 H 1 1.392 0.01 . 1 . . . . . . . . 4813 1 591 . 1 1 57 57 ALA HB3 H 1 1.392 0.01 . 1 . . . . . . . . 4813 1 592 . 1 1 57 57 ALA CA C 13 53.095 0.2 . 1 . . . . . . . . 4813 1 593 . 1 1 57 57 ALA CB C 13 20.684 0.2 . 1 . . . . . . . . 4813 1 594 . 1 1 57 57 ALA N N 15 116.604 0.2 . 1 . . . . . . . . 4813 1 595 . 1 1 58 58 GLY H H 1 7.361 0.01 . 1 . . . . . . . . 4813 1 596 . 1 1 58 58 GLY HA2 H 1 3.870 0.01 . 2 . . . . . . . . 4813 1 597 . 1 1 58 58 GLY HA3 H 1 4.005 0.01 . 2 . . . . . . . . 4813 1 598 . 1 1 58 58 GLY CA C 13 45.240 0.2 . 1 . . . . . . . . 4813 1 599 . 1 1 58 58 GLY N N 15 102.867 0.2 . 1 . . . . . . . . 4813 1 600 . 1 1 59 59 LYS H H 1 8.157 0.01 . 1 . . . . . . . . 4813 1 601 . 1 1 59 59 LYS HA H 1 4.292 0.01 . 1 . . . . . . . . 4813 1 602 . 1 1 59 59 LYS HB2 H 1 1.626 0.01 . 2 . . . . . . . . 4813 1 603 . 1 1 59 59 LYS HB3 H 1 1.750 0.01 . 2 . . . . . . . . 4813 1 604 . 1 1 59 59 LYS HG2 H 1 1.360 0.01 . 1 . . . . . . . . 4813 1 605 . 1 1 59 59 LYS HG3 H 1 1.360 0.01 . 1 . . . . . . . . 4813 1 606 . 1 1 59 59 LYS HD2 H 1 1.631 0.01 . 1 . . . . . . . . 4813 1 607 . 1 1 59 59 LYS HD3 H 1 1.631 0.01 . 1 . . . . . . . . 4813 1 608 . 1 1 59 59 LYS HE2 H 1 2.925 0.01 . 2 . . . . . . . . 4813 1 609 . 1 1 59 59 LYS HE3 H 1 2.986 0.01 . 2 . . . . . . . . 4813 1 610 . 1 1 59 59 LYS CA C 13 56.16 0.2 . 1 . . . . . . . . 4813 1 611 . 1 1 59 59 LYS CB C 13 32.360 0.2 . 1 . . . . . . . . 4813 1 612 . 1 1 59 59 LYS CG C 13 24.540 0.2 . 1 . . . . . . . . 4813 1 613 . 1 1 59 59 LYS CD C 13 28.900 0.2 . 1 . . . . . . . . 4813 1 614 . 1 1 59 59 LYS CE C 13 42.030 0.2 . 1 . . . . . . . . 4813 1 615 . 1 1 59 59 LYS N N 15 120.538 0.2 . 1 . . . . . . . . 4813 1 616 . 1 1 60 60 GLN H H 1 8.379 0.01 . 1 . . . . . . . . 4813 1 617 . 1 1 60 60 GLN HA H 1 4.337 0.01 . 1 . . . . . . . . 4813 1 618 . 1 1 60 60 GLN HB2 H 1 1.913 0.01 . 2 . . . . . . . . 4813 1 619 . 1 1 60 60 GLN HB3 H 1 2.094 0.01 . 2 . . . . . . . . 4813 1 620 . 1 1 60 60 GLN HG2 H 1 2.335 0.01 . 1 . . . . . . . . 4813 1 621 . 1 1 60 60 GLN HG3 H 1 2.335 0.01 . 1 . . . . . . . . 4813 1 622 . 1 1 60 60 GLN HE21 H 1 6.736 0.01 . 2 . . . . . . . . 4813 1 623 . 1 1 60 60 GLN HE22 H 1 7.445 0.01 . 2 . . . . . . . . 4813 1 624 . 1 1 60 60 GLN CA C 13 55.69 0.2 . 1 . . . . . . . . 4813 1 625 . 1 1 60 60 GLN CB C 13 29.470 0.2 . 1 . . . . . . . . 4813 1 626 . 1 1 60 60 GLN CG C 13 33.683 0.2 . 1 . . . . . . . . 4813 1 627 . 1 1 60 60 GLN N N 15 121.989 0.2 . 1 . . . . . . . . 4813 1 628 . 1 1 60 60 GLN NE2 N 15 112.357 0.2 . 1 . . . . . . . . 4813 1 629 . 1 1 61 61 SER H H 1 8.248 0.01 . 1 . . . . . . . . 4813 1 630 . 1 1 61 61 SER HA H 1 4.426 0.01 . 1 . . . . . . . . 4813 1 631 . 1 1 61 61 SER HB2 H 1 3.802 0.01 . 1 . . . . . . . . 4813 1 632 . 1 1 61 61 SER HB3 H 1 3.802 0.01 . 1 . . . . . . . . 4813 1 633 . 1 1 61 61 SER CA C 13 58.07 0.2 . 1 . . . . . . . . 4813 1 634 . 1 1 61 61 SER CB C 13 63.841 0.2 . 1 . . . . . . . . 4813 1 635 . 1 1 61 61 SER N N 15 117.477 0.2 . 1 . . . . . . . . 4813 1 636 . 1 1 62 62 LEU H H 1 7.794 0.01 . 1 . . . . . . . . 4813 1 637 . 1 1 62 62 LEU HA H 1 4.160 0.01 . 1 . . . . . . . . 4813 1 638 . 1 1 62 62 LEU HB2 H 1 1.541 0.01 . 1 . . . . . . . . 4813 1 639 . 1 1 62 62 LEU HB3 H 1 1.541 0.01 . 1 . . . . . . . . 4813 1 640 . 1 1 62 62 LEU HG H 1 1.541 0.01 . 1 . . . . . . . . 4813 1 641 . 1 1 62 62 LEU HD11 H 1 0.857 0.01 . 1 . . . . . . . . 4813 1 642 . 1 1 62 62 LEU HD12 H 1 0.857 0.01 . 1 . . . . . . . . 4813 1 643 . 1 1 62 62 LEU HD13 H 1 0.857 0.01 . 1 . . . . . . . . 4813 1 644 . 1 1 62 62 LEU HD21 H 1 0.820 0.01 . 1 . . . . . . . . 4813 1 645 . 1 1 62 62 LEU HD22 H 1 0.820 0.01 . 1 . . . . . . . . 4813 1 646 . 1 1 62 62 LEU HD23 H 1 0.820 0.01 . 1 . . . . . . . . 4813 1 647 . 1 1 62 62 LEU CA C 13 56.731 0.2 . 1 . . . . . . . . 4813 1 648 . 1 1 62 62 LEU CB C 13 43.330 0.2 . 1 . . . . . . . . 4813 1 649 . 1 1 62 62 LEU CG C 13 27.125 0.2 . 1 . . . . . . . . 4813 1 650 . 1 1 62 62 LEU CD1 C 13 25.135 0.2 . 1 . . . . . . . . 4813 1 651 . 1 1 62 62 LEU CD2 C 13 23.523 0.2 . 1 . . . . . . . . 4813 1 652 . 1 1 62 62 LEU N N 15 129.617 0.2 . 1 . . . . . . . . 4813 1 stop_ save_ save_chemical_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_2 _Assigned_chem_shift_list.Entry_ID 4813 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_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 $typical_sample . 4813 2 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 . 3 2 1 1 DG H8 H 1 7.752 0.01 . 1 . . . . . . . . 4813 2 2 . 3 2 1 1 DG H1' H 1 5.482 0.01 . 1 . . . . . . . . 4813 2 3 . 3 2 1 1 DG H2' H 1 2.337 0.01 . 1 . . . . . . . . 4813 2 4 . 3 2 1 1 DG H2'' H 1 2.566 0.01 . 1 . . . . . . . . 4813 2 5 . 3 2 1 1 DG H3' H 1 4.747 0.01 . 1 . . . . . . . . 4813 2 6 . 3 2 1 1 DG H4' H 1 4.097 0.01 . 1 . . . . . . . . 4813 2 7 . 3 2 1 1 DG H5' H 1 3.620 0.01 . 1 . . . . . . . . 4813 2 8 . 3 2 1 1 DG H5'' H 1 3.620 0.01 . 1 . . . . . . . . 4813 2 9 . 3 2 2 2 DA H2 H 1 7.365 0.01 . 1 . . . . . . . . 4813 2 10 . 3 2 2 2 DA H8 H 1 8.128 0.01 . 1 . . . . . . . . 4813 2 11 . 3 2 2 2 DA H1' H 1 5.940 0.01 . 1 . . . . . . . . 4813 2 12 . 3 2 2 2 DA H2' H 1 2.692 0.01 . 1 . . . . . . . . 4813 2 13 . 3 2 2 2 DA H2'' H 1 2.882 0.01 . 1 . . . . . . . . 4813 2 14 . 3 2 2 2 DA H3' H 1 4.998 0.01 . 1 . . . . . . . . 4813 2 15 . 3 2 2 2 DA H4' H 1 4.382 0.01 . 1 . . . . . . . . 4813 2 16 . 3 2 3 3 DA H2 H 1 7.630 0.01 . 1 . . . . . . . . 4813 2 17 . 3 2 3 3 DA H8 H 1 8.007 0.01 . 1 . . . . . . . . 4813 2 18 . 3 2 3 3 DA H1' H 1 6.162 0.01 . 1 . . . . . . . . 4813 2 19 . 3 2 3 3 DA H2' H 1 2.291 0.01 . 1 . . . . . . . . 4813 2 20 . 3 2 3 3 DA H2'' H 1 2.647 0.01 . 1 . . . . . . . . 4813 2 21 . 3 2 3 3 DA H3' H 1 5.099 0.01 . 1 . . . . . . . . 4813 2 22 . 3 2 3 3 DA H4' H 1 4.478 0.01 . 1 . . . . . . . . 4813 2 23 . 3 2 4 4 DT H3 H 1 13.817 0.01 . 1 . . . . . . . . 4813 2 24 . 3 2 4 4 DT H6 H 1 6.425 0.01 . 1 . . . . . . . . 4813 2 25 . 3 2 4 4 DT H71 H 1 0.645 0.01 . 1 . . . . . . . . 4813 2 26 . 3 2 4 4 DT H72 H 1 0.645 0.01 . 1 . . . . . . . . 4813 2 27 . 3 2 4 4 DT H73 H 1 0.645 0.01 . 1 . . . . . . . . 4813 2 28 . 3 2 4 4 DT H1' H 1 5.801 0.01 . 1 . . . . . . . . 4813 2 29 . 3 2 4 4 DT H2' H 1 1.745 0.01 . 1 . . . . . . . . 4813 2 30 . 3 2 4 4 DT H2'' H 1 2.752 0.01 . 1 . . . . . . . . 4813 2 31 . 3 2 5 5 DT H3 H 1 13.601 0.01 . 1 . . . . . . . . 4813 2 32 . 3 2 5 5 DT H6 H 1 7.337 0.01 . 1 . . . . . . . . 4813 2 33 . 3 2 5 5 DT H71 H 1 1.405 0.01 . 1 . . . . . . . . 4813 2 34 . 3 2 5 5 DT H72 H 1 1.405 0.01 . 1 . . . . . . . . 4813 2 35 . 3 2 5 5 DT H73 H 1 1.405 0.01 . 1 . . . . . . . . 4813 2 36 . 3 2 5 5 DT H1' H 1 5.901 0.01 . 1 . . . . . . . . 4813 2 37 . 3 2 5 5 DT H2' H 1 2.050 0.01 . 1 . . . . . . . . 4813 2 38 . 3 2 5 5 DT H2'' H 1 2.360 0.01 . 1 . . . . . . . . 4813 2 39 . 3 2 5 5 DT H3' H 1 4.788 0.01 . 1 . . . . . . . . 4813 2 40 . 3 2 6 6 DG H1 H 1 12.098 0.01 . 1 . . . . . . . . 4813 2 41 . 3 2 6 6 DG H8 H 1 7.542 0.01 . 1 . . . . . . . . 4813 2 42 . 3 2 6 6 DG H1' H 1 5.937 0.01 . 1 . . . . . . . . 4813 2 43 . 3 2 6 6 DG H2' H 1 2.211 0.01 . 1 . . . . . . . . 4813 2 44 . 3 2 6 6 DG H2'' H 1 2.773 0.01 . 1 . . . . . . . . 4813 2 45 . 3 2 6 6 DG H3' H 1 4.934 0.01 . 1 . . . . . . . . 4813 2 46 . 3 2 7 7 DT H3 H 1 12.927 0.01 . 1 . . . . . . . . 4813 2 47 . 3 2 7 7 DT H6 H 1 6.945 0.01 . 1 . . . . . . . . 4813 2 48 . 3 2 7 7 DT H71 H 1 0.677 0.01 . 1 . . . . . . . . 4813 2 49 . 3 2 7 7 DT H72 H 1 0.677 0.01 . 1 . . . . . . . . 4813 2 50 . 3 2 7 7 DT H73 H 1 0.677 0.01 . 1 . . . . . . . . 4813 2 51 . 3 2 7 7 DT H1' H 1 5.795 0.01 . 1 . . . . . . . . 4813 2 52 . 3 2 7 7 DT H2' H 1 2.083 0.01 . 1 . . . . . . . . 4813 2 53 . 3 2 7 7 DT H2'' H 1 2.417 0.01 . 1 . . . . . . . . 4813 2 54 . 3 2 7 7 DT H3' H 1 4.911 0.01 . 1 . . . . . . . . 4813 2 55 . 3 2 7 7 DT H4' H 1 4.187 0.01 . 1 . . . . . . . . 4813 2 56 . 3 2 8 8 DG H1 H 1 12.519 0.01 . 1 . . . . . . . . 4813 2 57 . 3 2 8 8 DG H21 H 1 7.486 0.01 . 2 . . . . . . . . 4813 2 58 . 3 2 8 8 DG H22 H 1 7.486 0.01 . 2 . . . . . . . . 4813 2 59 . 3 2 8 8 DG H8 H 1 7.900 0.01 . 1 . . . . . . . . 4813 2 60 . 3 2 8 8 DG H1' H 1 5.936 0.01 . 1 . . . . . . . . 4813 2 61 . 3 2 8 8 DG H2' H 1 2.669 0.01 . 1 . . . . . . . . 4813 2 62 . 3 2 8 8 DG H2'' H 1 2.948 0.01 . 1 . . . . . . . . 4813 2 63 . 3 2 8 8 DG H3' H 1 4.975 0.01 . 1 . . . . . . . . 4813 2 64 . 3 2 9 9 DA H2 H 1 7.491 0.01 . 1 . . . . . . . . 4813 2 65 . 3 2 9 9 DA H8 H 1 7.645 0.01 . 1 . . . . . . . . 4813 2 66 . 3 2 9 9 DA H1' H 1 5.873 0.01 . 1 . . . . . . . . 4813 2 67 . 3 2 9 9 DA H2' H 1 2.292 0.01 . 1 . . . . . . . . 4813 2 68 . 3 2 9 9 DA H2'' H 1 2.707 0.01 . 1 . . . . . . . . 4813 2 69 . 3 2 9 9 DA H3' H 1 4.868 0.01 . 1 . . . . . . . . 4813 2 70 . 3 2 10 10 DG H1 H 1 12.986 0.01 . 1 . . . . . . . . 4813 2 71 . 3 2 10 10 DG H8 H 1 7.382 0.01 . 1 . . . . . . . . 4813 2 72 . 3 2 10 10 DG H1' H 1 5.535 0.01 . 1 . . . . . . . . 4813 2 73 . 3 2 10 10 DG H2' H 1 2.253 0.01 . 1 . . . . . . . . 4813 2 74 . 3 2 10 10 DG H2'' H 1 2.253 0.01 . 1 . . . . . . . . 4813 2 75 . 3 2 10 10 DG H3' H 1 4.802 0.01 . 1 . . . . . . . . 4813 2 76 . 3 2 10 10 DG H4' H 1 4.212 0.01 . 1 . . . . . . . . 4813 2 77 . 3 2 11 11 DC H41 H 1 5.50 0.01 . 2 . . . . . . . . 4813 2 78 . 3 2 11 11 DC H42 H 1 8.03 0.01 . 2 . . . . . . . . 4813 2 79 . 3 2 11 11 DC H5 H 1 5.213 0.01 . 1 . . . . . . . . 4813 2 80 . 3 2 11 11 DC H6 H 1 6.657 0.01 . 1 . . . . . . . . 4813 2 81 . 3 2 11 11 DC H1' H 1 6.263 0.01 . 1 . . . . . . . . 4813 2 82 . 3 2 11 11 DC H2' H 1 1.205 0.01 . 1 . . . . . . . . 4813 2 83 . 3 2 11 11 DC H2'' H 1 2.130 0.01 . 1 . . . . . . . . 4813 2 84 . 3 2 11 11 DC H3' H 1 4.786 0.01 . 1 . . . . . . . . 4813 2 85 . 3 2 11 11 DC H4' H 1 3.910 0.01 . 1 . . . . . . . . 4813 2 86 . 3 2 12 12 DG H1 H 1 13.231 0.01 . 1 . . . . . . . . 4813 2 87 . 3 2 12 12 DG H21 H 1 5.26 0.01 . 2 . . . . . . . . 4813 2 88 . 3 2 12 12 DG H22 H 1 8.10 0.01 . 2 . . . . . . . . 4813 2 89 . 3 2 12 12 DG H8 H 1 8.121 0.01 . 1 . . . . . . . . 4813 2 90 . 3 2 12 12 DG H1' H 1 5.859 0.01 . 1 . . . . . . . . 4813 2 91 . 3 2 12 12 DG H2' H 1 2.350 0.01 . 1 . . . . . . . . 4813 2 92 . 3 2 12 12 DG H2'' H 1 2.763 0.01 . 1 . . . . . . . . 4813 2 93 . 3 2 12 12 DG H3' H 1 4.917 0.01 . 1 . . . . . . . . 4813 2 94 . 3 2 13 13 DC H41 H 1 6.04 0.01 . 2 . . . . . . . . 4813 2 95 . 3 2 13 13 DC H42 H 1 7.83 0.01 . 2 . . . . . . . . 4813 2 96 . 3 2 13 13 DC H5 H 1 4.786 0.01 . 1 . . . . . . . . 4813 2 97 . 3 2 13 13 DC H6 H 1 6.851 0.01 . 1 . . . . . . . . 4813 2 98 . 3 2 13 13 DC H1' H 1 5.471 0.01 . 1 . . . . . . . . 4813 2 99 . 3 2 13 13 DC H2' H 1 2.113 0.01 . 1 . . . . . . . . 4813 2 100 . 3 2 13 13 DC H2'' H 1 1.945 0.01 . 1 . . . . . . . . 4813 2 101 . 3 2 13 13 DC H3' H 1 4.300 0.01 . 1 . . . . . . . . 4813 2 102 . 3 2 13 13 DC H4' H 1 3.570 0.01 . 1 . . . . . . . . 4813 2 103 . 3 2 13 13 DC H5' H 1 4.130 0.01 . 2 . . . . . . . . 4813 2 104 . 3 2 13 13 DC H5'' H 1 4.130 0.01 . 2 . . . . . . . . 4813 2 105 . 3 2 14 14 DT H3 H 1 13.197 0.01 . 1 . . . . . . . . 4813 2 106 . 3 2 14 14 DT H6 H 1 7.331 0.01 . 1 . . . . . . . . 4813 2 107 . 3 2 14 14 DT H71 H 1 1.522 0.01 . 1 . . . . . . . . 4813 2 108 . 3 2 14 14 DT H72 H 1 1.522 0.01 . 1 . . . . . . . . 4813 2 109 . 3 2 14 14 DT H73 H 1 1.522 0.01 . 1 . . . . . . . . 4813 2 110 . 3 2 14 14 DT H1' H 1 5.941 0.01 . 1 . . . . . . . . 4813 2 111 . 3 2 14 14 DT H2' H 1 2.087 0.01 . 1 . . . . . . . . 4813 2 112 . 3 2 14 14 DT H2'' H 1 2.558 0.01 . 1 . . . . . . . . 4813 2 113 . 3 2 14 14 DT H3' H 1 4.729 0.01 . 1 . . . . . . . . 4813 2 114 . 3 2 14 14 DT H4' H 1 3.793 0.01 . 1 . . . . . . . . 4813 2 115 . 3 2 15 15 DC H41 H 1 6.54 0.01 . 2 . . . . . . . . 4813 2 116 . 3 2 15 15 DC H42 H 1 8.43 0.01 . 2 . . . . . . . . 4813 2 117 . 3 2 15 15 DC H5 H 1 5.733 0.01 . 1 . . . . . . . . 4813 2 118 . 3 2 15 15 DC H6 H 1 7.241 0.01 . 1 . . . . . . . . 4813 2 119 . 3 2 15 15 DC H1' H 1 5.694 0.01 . 1 . . . . . . . . 4813 2 120 . 3 2 15 15 DC H2' H 1 1.459 0.01 . 1 . . . . . . . . 4813 2 121 . 3 2 15 15 DC H2'' H 1 2.059 0.01 . 1 . . . . . . . . 4813 2 122 . 3 2 15 15 DC H3' H 1 4.739 0.01 . 1 . . . . . . . . 4813 2 123 . 3 2 15 15 DC H4' H 1 3.995 0.01 . 1 . . . . . . . . 4813 2 124 . 3 2 16 16 DA H2 H 1 7.531 0.01 . 1 . . . . . . . . 4813 2 125 . 3 2 16 16 DA H8 H 1 8.167 0.01 . 1 . . . . . . . . 4813 2 126 . 3 2 16 16 DA H1' H 1 6.131 0.01 . 1 . . . . . . . . 4813 2 127 . 3 2 16 16 DA H2' H 1 2.638 0.01 . 1 . . . . . . . . 4813 2 128 . 3 2 16 16 DA H2'' H 1 2.786 0.01 . 1 . . . . . . . . 4813 2 129 . 3 2 16 16 DA H3' H 1 4.929 0.01 . 1 . . . . . . . . 4813 2 130 . 3 2 16 16 DA H4' H 1 4.351 0.01 . 1 . . . . . . . . 4813 2 131 . 3 2 17 17 DC H41 H 1 6.37 0.01 . 2 . . . . . . . . 4813 2 132 . 3 2 17 17 DC H42 H 1 7.81 0.01 . 2 . . . . . . . . 4813 2 133 . 3 2 17 17 DC H5 H 1 5.337 0.01 . 1 . . . . . . . . 4813 2 134 . 3 2 17 17 DC H6 H 1 7.263 0.01 . 1 . . . . . . . . 4813 2 135 . 3 2 17 17 DC H1' H 1 5.215 0.01 . 1 . . . . . . . . 4813 2 136 . 3 2 17 17 DC H2' H 1 1.971 0.01 . 1 . . . . . . . . 4813 2 137 . 3 2 17 17 DC H2'' H 1 2.273 0.01 . 1 . . . . . . . . 4813 2 138 . 3 2 17 17 DC H3' H 1 4.720 0.01 . 1 . . . . . . . . 4813 2 139 . 3 2 17 17 DC H4' H 1 4.143 0.01 . 1 . . . . . . . . 4813 2 140 . 3 2 18 18 DA H2 H 1 6.588 0.01 . 1 . . . . . . . . 4813 2 141 . 3 2 18 18 DA H8 H 1 8.091 0.01 . 1 . . . . . . . . 4813 2 142 . 3 2 18 18 DA H1' H 1 5.950 0.01 . 1 . . . . . . . . 4813 2 143 . 3 2 18 18 DA H2' H 1 2.606 0.01 . 1 . . . . . . . . 4813 2 144 . 3 2 18 18 DA H2'' H 1 2.943 0.01 . 1 . . . . . . . . 4813 2 145 . 3 2 18 18 DA H3' H 1 4.982 0.01 . 1 . . . . . . . . 4813 2 146 . 3 2 18 18 DA H4' H 1 4.326 0.01 . 1 . . . . . . . . 4813 2 147 . 3 2 19 19 DA H2 H 1 7.455 0.01 . 1 . . . . . . . . 4813 2 148 . 3 2 19 19 DA H8 H 1 8.000 0.01 . 1 . . . . . . . . 4813 2 149 . 3 2 19 19 DA H1' H 1 6.114 0.01 . 1 . . . . . . . . 4813 2 150 . 3 2 19 19 DA H2' H 1 2.481 0.01 . 1 . . . . . . . . 4813 2 151 . 3 2 19 19 DA H2'' H 1 2.883 0.01 . 1 . . . . . . . . 4813 2 152 . 3 2 19 19 DA H3' H 1 4.953 0.01 . 1 . . . . . . . . 4813 2 153 . 3 2 19 19 DA H4' H 1 4.390 0.01 . 1 . . . . . . . . 4813 2 154 . 3 2 20 20 DT H3 H 1 13.521 0.01 . 1 . . . . . . . . 4813 2 155 . 3 2 20 20 DT H6 H 1 7.065 0.01 . 1 . . . . . . . . 4813 2 156 . 3 2 20 20 DT H71 H 1 1.208 0.01 . 1 . . . . . . . . 4813 2 157 . 3 2 20 20 DT H72 H 1 1.208 0.01 . 1 . . . . . . . . 4813 2 158 . 3 2 20 20 DT H73 H 1 1.208 0.01 . 1 . . . . . . . . 4813 2 159 . 3 2 20 20 DT H1' H 1 5.877 0.01 . 1 . . . . . . . . 4813 2 160 . 3 2 20 20 DT H2' H 1 1.950 0.01 . 1 . . . . . . . . 4813 2 161 . 3 2 20 20 DT H2'' H 1 2.492 0.01 . 1 . . . . . . . . 4813 2 162 . 3 2 20 20 DT H3' H 1 4.799 0.01 . 1 . . . . . . . . 4813 2 163 . 3 2 20 20 DT H4' H 1 4.170 0.01 . 1 . . . . . . . . 4813 2 164 . 3 2 21 21 DT H6 H 1 7.329 0.01 . 1 . . . . . . . . 4813 2 165 . 3 2 21 21 DT H71 H 1 1.545 0.01 . 1 . . . . . . . . 4813 2 166 . 3 2 21 21 DT H72 H 1 1.545 0.01 . 1 . . . . . . . . 4813 2 167 . 3 2 21 21 DT H73 H 1 1.545 0.01 . 1 . . . . . . . . 4813 2 168 . 3 2 21 21 DT H1' H 1 6.128 0.01 . 1 . . . . . . . . 4813 2 169 . 3 2 21 21 DT H2' H 1 2.135 0.01 . 1 . . . . . . . . 4813 2 170 . 3 2 21 21 DT H2'' H 1 2.492 0.01 . 1 . . . . . . . . 4813 2 171 . 3 2 21 21 DT H3' H 1 4.856 0.01 . 1 . . . . . . . . 4813 2 172 . 3 2 21 21 DT H4' H 1 4.150 0.01 . 1 . . . . . . . . 4813 2 173 . 3 2 22 22 DC H5 H 1 5.761 0.01 . 1 . . . . . . . . 4813 2 174 . 3 2 22 22 DC H6 H 1 7.588 0.01 . 1 . . . . . . . . 4813 2 175 . 3 2 22 22 DC H1' H 1 6.238 0.01 . 1 . . . . . . . . 4813 2 176 . 3 2 22 22 DC H2' H 1 2.229 0.01 . 1 . . . . . . . . 4813 2 177 . 3 2 22 22 DC H2'' H 1 2.229 0.01 . 1 . . . . . . . . 4813 2 178 . 3 2 22 22 DC H4' H 1 4.011 0.01 . 1 . . . . . . . . 4813 2 stop_ save_