data_25903 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25903 _Entry.Title ; Glucose as non natural nucleobase ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-11-20 _Entry.Accession_date 2015-11-20 _Entry.Last_release_date 2016-08-25 _Entry.Original_release_date 2016-08-25 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Irene Gomez-Pinto . . . . 25903 2 Empar Vengut-Climent . . . . 25903 3 Ricardo Lucas . . . . 25903 4 Anna Avino . . . . 25903 5 Ramon Eritja . . . . 25903 6 Carlos Gonzalez-Ibanez . . . . 25903 7 'Juan Carlos' Morales . . . . 25903 8 Pablo Penalver . . . . 25903 9 Celia Fonseca-Guerra . . . . 25903 10 Matthias Bickelhaupt . . . . 25903 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25903 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Carbohydrate-DNA interaction' . 25903 'carbohydrate nucleobase' . 25903 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25903 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 212 25903 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 1 . . 2016-08-25 . original BMRB . 25903 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25906 'Glucose as a nuclease mimic in DNA, at residue 6' 25903 PDB 2N9F 'BMRB Entry Tracking System' 25903 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25903 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 27328804 _Citation.Full_citation . _Citation.Title ; Glucose-Nucleobase Pseudo Base Pairs: Biomolecular Interactions within DNA ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Angew. Chem. Int. Ed. Engl.' _Citation.Journal_name_full . _Citation.Journal_volume 55 _Citation.Journal_issue 30 _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 8643 _Citation.Page_last 8647 _Citation.Year 2016 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Empar Vengut-Climent . . . . 25903 1 2 Irene Gomez-Pinto . . . . 25903 1 3 Ricardo Lucas . . . . 25903 1 4 Pablo Penalver . . . . 25903 1 5 Anna Avino . . . . 25903 1 6 Celia Fonseca-Guerra . . . . 25903 1 7 Matthias Bickelhaupt . . . . 25903 1 8 Ramon Eritja . . . . 25903 1 9 Carlos Gonzalez-Ibanez . . . . 25903 1 10 'Juan Carlos' Morales . . . . 25903 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25903 _Assembly.ID 1 _Assembly.Name 'Glucose in a DNA double helix' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 "DNA (5'-D(*CP*TP*AP*GP*CP*GP*GP*TP*CP*AP*TP*C)-3')" 1 $DNA_(5'-D(*CP*TP*AP*GP*CP*GP*GP*TP*CP*AP*TP*C)-3') A . yes native no no . . . 25903 1 2 "DNA (5'-D(*GP*AP*TP*GP*AP*CP*(GL6)P*GP*CP*TP*AP*G)-3')" 2 $DNA_(5'-D(*GP*AP*TP*GP*AP*CP*(GL6)P*GP*CP*TP*AP*G)-3') B . yes native no no . . . 25903 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DNA_(5'-D(*CP*TP*AP*GP*CP*GP*GP*TP*CP*AP*TP*C)-3') _Entity.Sf_category entity _Entity.Sf_framecode DNA_(5'-D(*CP*TP*AP*GP*CP*GP*GP*TP*CP*AP*TP*C)-3') _Entity.Entry_ID 25903 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DNA_(5'-D(*CP*TP*AP*GP*CP*GP*GP*TP*CP*AP*TP*C)-3') _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; CTAGCGGTCATC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 12 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3638.409 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . DC . 25903 1 2 . DT . 25903 1 3 . DA . 25903 1 4 . DG . 25903 1 5 . DC . 25903 1 6 . DG . 25903 1 7 . DG . 25903 1 8 . DT . 25903 1 9 . DC . 25903 1 10 . DA . 25903 1 11 . DT . 25903 1 12 . DC . 25903 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 . DC 1 1 25903 1 . DT 2 2 25903 1 . DA 3 3 25903 1 . DG 4 4 25903 1 . DC 5 5 25903 1 . DG 6 6 25903 1 . DG 7 7 25903 1 . DT 8 8 25903 1 . DC 9 9 25903 1 . DA 10 10 25903 1 . DT 11 11 25903 1 . DC 12 12 25903 1 stop_ save_ save_DNA_(5'-D(*GP*AP*TP*GP*AP*CP*(GL6)P*GP*CP*TP*AP*G)-3') _Entity.Sf_category entity _Entity.Sf_framecode DNA_(5'-D(*GP*AP*TP*GP*AP*CP*(GL6)P*GP*CP*TP*AP*G)-3') _Entity.Entry_ID 25903 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name DNA_(5'-D(*GP*AP*TP*GP*AP*CP*(GL6)P*GP*CP*TP*AP*G)-3') _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GATGACXGCTAG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 12 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3667.453 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 13 DG . 25903 2 2 14 DA . 25903 2 3 15 DT . 25903 2 4 16 DG . 25903 2 5 17 DA . 25903 2 6 18 DC . 25903 2 7 19 4JA . 25903 2 8 20 DG . 25903 2 9 21 DC . 25903 2 10 22 DT . 25903 2 11 23 DA . 25903 2 12 24 DG . 25903 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 25903 2 . DA 2 2 25903 2 . DT 3 3 25903 2 . DG 4 4 25903 2 . DA 5 5 25903 2 . DC 6 6 25903 2 . 4JA 7 7 25903 2 . DG 8 8 25903 2 . DC 9 9 25903 2 . DT 10 10 25903 2 . DA 11 11 25903 2 . DG 12 12 25903 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 25903 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $DNA_(5'-D(*CP*TP*AP*GP*CP*GP*GP*TP*CP*AP*TP*C)-3') . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 25903 1 2 2 $DNA_(5'-D(*GP*AP*TP*GP*AP*CP*(GL6)P*GP*CP*TP*AP*G)-3') . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . 25903 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 25903 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $DNA_(5'-D(*CP*TP*AP*GP*CP*GP*GP*TP*CP*AP*TP*C)-3') . 'chemical synthesis' . . . . . . . . . . . . . . . . 25903 1 2 2 $DNA_(5'-D(*GP*AP*TP*GP*AP*CP*(GL6)P*GP*CP*TP*AP*G)-3') . 'chemical synthesis' . . . . . . . . . . . . . . . . 25903 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_4JA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_4JA _Chem_comp.Entry_ID 25903 _Chem_comp.ID 4JA _Chem_comp.Provenance PDB _Chem_comp.Name '(2S)-3-[(6-deoxy-beta-D-glucopyranosyl)oxy]-2-hydroxypropyl dihydrogen phosphate' _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code 4JA _Chem_comp.PDB_code 4JA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2015-11-24 _Chem_comp.Modified_date 2015-11-24 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 4JA _Chem_comp.Number_atoms_all 39 _Chem_comp.Number_atoms_nh 20 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C9H19O10P/c1-4-6(11)7(12)8(13)9(19-4)17-2-5(10)3-18-20(14,15)16/h4-13H,2-3H2,1H3,(H2,14,15,16)/t4-,5+,6-,7+,8-,9-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C9 H19 O10 P' _Chem_comp.Formula_weight 318.215 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag yes _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2N9F _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC1C(C(C(C(O1)OCC(COP(=O)(O)O)O)O)O)O SMILES 'OpenEye OEToolkits' 1.7.6 25903 4JA C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H](COP(=O)(O)O)O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 25903 4JA C[C@H]1O[C@@H](OC[C@H](O)CO[P](O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O SMILES_CANONICAL CACTVS 3.385 25903 4JA C[CH]1O[CH](OC[CH](O)CO[P](O)(O)=O)[CH](O)[CH](O)[CH]1O SMILES CACTVS 3.385 25903 4JA InChI=1S/C9H19O10P/c1-4-6(11)7(12)8(13)9(19-4)17-2-5(10)3-18-20(14,15)16/h4-13H,2-3H2,1H3,(H2,14,15,16)/t4-,5+,6-,7+,8-,9-/m1/s1 InChI InChI 1.03 25903 4JA MDUJBTMCZXACIH-LTUMISQWSA-N InChIKey InChI 1.03 25903 4JA P(OCC(COC1OC(C(O)C(O)C1O)C)O)(=O)(O)O SMILES ACDLabs 12.01 25903 4JA stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-3-[(6-deoxy-beta-D-glucopyranosyl)oxy]-2-hydroxypropyl dihydrogen phosphate' 'SYSTEMATIC NAME' ACDLabs 12.01 25903 4JA '[(2S)-3-[(2R,3R,4S,5S,6R)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-oxidanyl-propyl] dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 25903 4JA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID P P P P . P . . N 0 . . . 1 no no . . . . -8.735 . 0.422 . 3.698 . 5.357 0.150 -0.157 1 . 25903 4JA O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . -3.320 . 3.495 . 8.243 . -3.024 -2.573 -0.368 2 . 25903 4JA O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . -1.287 . 1.576 . 7.734 . -5.672 -1.614 0.134 3 . 25903 4JA O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . -0.271 . 1.485 . 5.117 . -6.083 1.169 -0.380 4 . 25903 4JA O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . -3.634 . 2.908 . 4.596 . -2.464 1.008 0.170 5 . 25903 4JA C1 C1 C1 C1 . C . . R 0 . . . 1 no no . . . . -3.883 . 3.591 . 5.871 . -2.178 -0.309 -0.307 6 . 25903 4JA C2 C2 C2 C2 . C . . R 0 . . . 1 no no . . . . -3.273 . 2.750 . 7.004 . -3.277 -1.268 0.156 7 . 25903 4JA C3 C3 C3 C3 . C . . S 0 . . . 1 no no . . . . -1.807 . 2.428 . 6.695 . -4.631 -0.766 -0.354 8 . 25903 4JA C4 C4 C4 C4 . C . . S 0 . . . 1 no no . . . . -1.673 . 1.710 . 5.347 . -4.856 0.663 0.150 9 . 25903 4JA C5 C5 C5 C5 . C . . R 0 . . . 1 no no . . . . -2.239 . 2.619 . 4.251 . -3.696 1.548 -0.313 10 . 25903 4JA C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . -2.293 . 2.017 . 2.857 . -3.883 2.964 0.237 11 . 25903 4JA OP1 OP1 OP1 OP1 . O . . N 0 . . . 1 no no . . . . -8.979 . -0.198 . 5.019 . 5.465 1.596 0.140 12 . 25903 4JA OP2 OP2 OP2 OP2 . O . . N 0 . . . 1 no no . . . . -9.702 . 0.214 . 2.598 . 6.474 -0.655 0.677 13 . 25903 4JA O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . -8.495 . 2.002 . 3.890 . 3.893 -0.375 0.261 14 . 25903 4JA C5' C5' C5' C5' . C . . N 0 . . . 1 no no . . . . -7.448 . 2.466 . 4.724 . 2.686 0.214 -0.227 15 . 25903 4JA C3' C3' C3' C3' . C . . S 0 . . . 1 no no . . . . -7.437 . 3.996 . 4.871 . 1.483 -0.523 0.365 16 . 25903 4JA C2' C2' C2' C2' . C . . N 0 . . . 1 no no . . . . -5.987 . 4.455 . 5.096 . 0.195 0.025 -0.252 17 . 25903 4JA O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . -5.320 . 3.708 . 6.109 . -0.919 -0.740 0.213 18 . 25903 4JA O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . -8.306 . 4.402 . 5.924 . 1.454 -0.327 1.780 19 . 25903 4JA HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no no . . . . -2.943 . 2.973 . 8.941 . -2.179 -2.952 -0.088 20 . 25903 4JA HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 no no . . . . -1.367 . 2.014 . 8.573 . -5.588 -2.537 -0.141 21 . 25903 4JA HO4 HO4 HO4 HO4 . H . . N 0 . . . 1 no no . . . . 0.076 . 0.921 . 5.799 . -6.290 2.072 -0.101 22 . 25903 4JA H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . -3.415 . 4.586 . 5.866 . -2.138 -0.300 -1.396 23 . 25903 4JA H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . -3.837 . 1.811 . 7.100 . -3.290 -1.309 1.245 24 . 25903 4JA H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . -1.237 . 3.368 . 6.656 . -4.636 -0.774 -1.444 25 . 25903 4JA H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . -2.230 . 0.762 . 5.371 . -4.903 0.662 1.239 26 . 25903 4JA H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . -1.657 . 3.552 . 4.221 . -3.676 1.581 -1.403 27 . 25903 4JA H61 H61 H61 H61 . H . . N 0 . . . 1 no no . . . . -1.274 . 1.771 . 2.524 . -3.056 3.593 -0.092 28 . 25903 4JA H62 H62 H62 H62 . H . . N 0 . . . 1 no no . . . . -2.904 . 1.102 . 2.876 . -4.822 3.376 -0.132 29 . 25903 4JA H63 H63 H63 H63 . H . . N 0 . . . 1 no no . . . . -2.741 . 2.742 . 2.162 . -3.903 2.930 1.326 30 . 25903 4JA HOP2 HOP2 HOP2 HOP2 . H . . N 0 . . . 1 no no . . . . -10.415 . -0.335 . 2.902 . 7.382 -0.389 0.475 31 . 25903 4JA H5'' H5'' H5'' H5'' . H . . N 0 . . . 0 no no . . . . -7.568 . 2.018 . 5.721 . 2.650 1.263 0.065 32 . 25903 4JA H5' H5' H5' H5' . H . . N 0 . . . 1 no no . . . . -6.488 . 2.147 . 4.292 . 2.659 0.139 -1.314 33 . 25903 4JA H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . -7.786 . 4.430 . 3.922 . 1.566 -1.588 0.148 34 . 25903 4JA H2'' H2'' H2'' H2'' . H . . N 0 . . . 0 no no . . . . -5.432 . 4.341 . 4.153 . 0.067 1.067 0.040 35 . 25903 4JA H2' H2' H2' H2' . H . . N 0 . . . 1 no no . . . . -5.996 . 5.515 . 5.390 . 0.255 -0.044 -1.338 36 . 25903 4JA HO3' HO3' HO3' HO3' . H . . N 0 . . . 1 no yes . . . . -8.288 . 5.349 . 6.002 . 1.381 0.600 2.048 37 . 25903 4JA OP3 OP3 OP3 OP3 . O . . N 0 . . . 1 no yes . . . . . . . . . . 5.584 -0.093 -1.732 38 . 25903 4JA HOP3 HOP3 HOP3 HOP3 . H . . N 0 . . . 0 no yes . . . . . . . . . . 5.527 -1.021 -2.000 39 . 25903 4JA stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING OP2 P no N 1 . 25903 4JA 2 . SING C6 C5 no N 2 . 25903 4JA 3 . SING P O5' no N 3 . 25903 4JA 4 . DOUB P OP1 no N 4 . 25903 4JA 5 . SING O5' C5' no N 5 . 25903 4JA 6 . SING C5 O5 no N 6 . 25903 4JA 7 . SING C5 C4 no N 7 . 25903 4JA 8 . SING O5 C1 no N 8 . 25903 4JA 9 . SING C5' C3' no N 9 . 25903 4JA 10 . SING C3' C2' no N 10 . 25903 4JA 11 . SING C3' O3' no N 11 . 25903 4JA 12 . SING C2' O1 no N 12 . 25903 4JA 13 . SING O4 C4 no N 13 . 25903 4JA 14 . SING C4 C3 no N 14 . 25903 4JA 15 . SING C1 O1 no N 15 . 25903 4JA 16 . SING C1 C2 no N 16 . 25903 4JA 17 . SING C3 C2 no N 17 . 25903 4JA 18 . SING C3 O3 no N 18 . 25903 4JA 19 . SING C2 O2 no N 19 . 25903 4JA 20 . SING O2 HO2 no N 20 . 25903 4JA 21 . SING O3 HO3 no N 21 . 25903 4JA 22 . SING O4 HO4 no N 22 . 25903 4JA 23 . SING C1 H1 no N 23 . 25903 4JA 24 . SING C2 H2 no N 24 . 25903 4JA 25 . SING C3 H3 no N 25 . 25903 4JA 26 . SING C4 H4 no N 26 . 25903 4JA 27 . SING C5 H5 no N 27 . 25903 4JA 28 . SING C6 H61 no N 28 . 25903 4JA 29 . SING C6 H62 no N 29 . 25903 4JA 30 . SING C6 H63 no N 30 . 25903 4JA 31 . SING OP2 HOP2 no N 31 . 25903 4JA 32 . SING C5' H5'' no N 32 . 25903 4JA 33 . SING C5' H5' no N 33 . 25903 4JA 34 . SING C3' H3' no N 34 . 25903 4JA 35 . SING C2' H2'' no N 35 . 25903 4JA 36 . SING C2' H2' no N 36 . 25903 4JA 37 . SING O3' HO3' no N 37 . 25903 4JA 38 . SING P OP3 no N 38 . 25903 4JA 39 . SING OP3 HOP3 no N 39 . 25903 4JA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25903 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 "DNA (5'-D(*CP*TP*AP*GP*CP*GP*GP*TP*CP*AP*TP*C)-3')" 'natural abundance' . . 1 $DNA_(5'-D(*CP*TP*AP*GP*CP*GP*GP*TP*CP*AP*TP*C)-3') . . 1 . . mM . . . . 25903 1 2 "DNA (5'-D(*GP*AP*TP*GP*AP*CP*(GL6)P*GP*CP*TP*AP*G)-3')" 'natural abundance' . . 2 $DNA_(5'-D(*GP*AP*TP*GP*AP*CP*(GL6)P*GP*CP*TP*AP*G)-3') . . 1 . . mM . . . . 25903 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 25903 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 10 . mM 25903 1 pH 7 . pH 25903 1 pressure 1 . atm 25903 1 temperature 279.6 . K 25903 1 stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 25903 _Software.ID 1 _Software.Name AMBER _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25903 1 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 25903 1 Goddard . . 25903 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25903 1 processing 25903 1 refinement 25903 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 25903 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 25903 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25903 _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 Bruker Avance . 600 . . . 25903 1 2 spectrometer_2 Bruker Avance . 800 . . . 25903 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 25903 _Experiment_list.ID 1 _Experiment_list.Details 'The structure was determined using NOE data' loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25903 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25903 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25903 1 4 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25903 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25903 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . 25903 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25903 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 25903 1 3 '2D 1H-1H TOCSY' . . . 25903 1 4 '2D 1H-1H COSY' . . . 25903 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 1 1 DC H1' H 1 5.890 0.020 . . . . . A 1 DC H1' . 25903 1 2 . 1 1 1 1 DC H2' H 1 2.170 0.020 . . . . . A 1 DC H2' . 25903 1 3 . 1 1 1 1 DC H2'' H 1 2.550 0.020 . . . . . A 1 DC H2'' . 25903 1 4 . 1 1 1 1 DC H3' H 1 4.689 0.047 . . . . . A 1 DC H3' . 25903 1 5 . 1 1 1 1 DC H4' H 1 4.108 0.008 . . . . . A 1 DC H4' . 25903 1 6 . 1 1 1 1 DC H5 H 1 5.960 0.020 . . . . . A 1 DC H5 . 25903 1 7 . 1 1 1 1 DC H5' H 1 3.793 0.008 . . . . . A 1 DC H5' . 25903 1 8 . 1 1 1 1 DC H5'' H 1 3.793 0.008 . . . . . A 1 DC H5'' . 25903 1 9 . 1 1 1 1 DC H6 H 1 7.880 0.022 . . . . . A 1 DC H6 . 25903 1 10 . 1 1 1 1 DC H41 H 1 7.230 0.016 . . . . . A 1 DC H41 . 25903 1 11 . 1 1 1 1 DC H42 H 1 8.010 0.019 . . . . . A 1 DC H42 . 25903 1 12 . 1 1 2 2 DT H1' H 1 5.500 0.020 . . . . . A 2 DT H1' . 25903 1 13 . 1 1 2 2 DT H2' H 1 2.260 0.022 . . . . . A 2 DT H2' . 25903 1 14 . 1 1 2 2 DT H2'' H 1 2.480 0.018 . . . . . A 2 DT H2'' . 25903 1 15 . 1 1 2 2 DT H3 H 1 14.020 0.020 . . . . . A 2 DT H3 . 25903 1 16 . 1 1 2 2 DT H4' H 1 4.160 0.020 . . . . . A 2 DT H4' . 25903 1 17 . 1 1 2 2 DT H5' H 1 4.010 0.020 . . . . . A 2 DT H5' . 25903 1 18 . 1 1 2 2 DT H5'' H 1 4.010 0.020 . . . . . A 2 DT H5'' . 25903 1 19 . 1 1 2 2 DT H6 H 1 7.610 0.024 . . . . . A 2 DT H6 . 25903 1 20 . 1 1 2 2 DT H71 H 1 1.740 0.020 . . . . . A 2 DT H71 . 25903 1 21 . 1 1 2 2 DT H72 H 1 1.740 0.020 . . . . . A 2 DT H72 . 25903 1 22 . 1 1 2 2 DT H73 H 1 1.740 0.020 . . . . . A 2 DT H73 . 25903 1 23 . 1 1 3 3 DA H1' H 1 6.100 0.018 . . . . . A 3 DA H1' . 25903 1 24 . 1 1 3 3 DA H2 H 1 7.640 0.020 . . . . . A 3 DA H2 . 25903 1 25 . 1 1 3 3 DA H2' H 1 2.910 0.020 . . . . . A 3 DA H2' . 25903 1 26 . 1 1 3 3 DA H2'' H 1 2.780 0.020 . . . . . A 3 DA H2'' . 25903 1 27 . 1 1 3 3 DA H4' H 1 4.350 0.012 . . . . . A 3 DA H4' . 25903 1 28 . 1 1 3 3 DA H8 H 1 8.257 0.017 . . . . . A 3 DA H8 . 25903 1 29 . 1 1 3 3 DA H61 H 1 6.680 0.020 . . . . . A 3 DA H61 . 25903 1 30 . 1 1 3 3 DA H62 H 1 7.970 0.021 . . . . . A 3 DA H62 . 25903 1 31 . 1 1 4 4 DG H1 H 1 12.750 0.020 . . . . . A 4 DG H1 . 25903 1 32 . 1 1 4 4 DG H1' H 1 5.590 0.020 . . . . . A 4 DG H1' . 25903 1 33 . 1 1 4 4 DG H2' H 1 2.520 0.005 . . . . . A 4 DG H2' . 25903 1 34 . 1 1 4 4 DG H2'' H 1 2.520 0.005 . . . . . A 4 DG H2'' . 25903 1 35 . 1 1 4 4 DG H4' H 1 4.356 0.050 . . . . . A 4 DG H4' . 25903 1 36 . 1 1 4 4 DG H8 H 1 7.770 0.020 . . . . . A 4 DG H8 . 25903 1 37 . 1 1 5 5 DC H1' H 1 5.920 0.020 . . . . . A 5 DC H1' . 25903 1 38 . 1 1 5 5 DC H2' H 1 1.580 0.020 . . . . . A 5 DC H2' . 25903 1 39 . 1 1 5 5 DC H2'' H 1 2.090 0.020 . . . . . A 5 DC H2'' . 25903 1 40 . 1 1 5 5 DC H3' H 1 4.740 0.020 . . . . . A 5 DC H3' . 25903 1 41 . 1 1 5 5 DC H4' H 1 4.090 0.038 . . . . . A 5 DC H4' . 25903 1 42 . 1 1 5 5 DC H5 H 1 5.440 0.020 . . . . . A 5 DC H5 . 25903 1 43 . 1 1 5 5 DC H6 H 1 7.120 0.020 . . . . . A 5 DC H6 . 25903 1 44 . 1 1 5 5 DC H41 H 1 6.470 0.020 . . . . . A 5 DC H41 . 25903 1 45 . 1 1 5 5 DC H42 H 1 8.130 0.022 . . . . . A 5 DC H42 . 25903 1 46 . 1 1 6 6 DG H1 H 1 10.320 0.020 . . . . . A 6 DG H1 . 25903 1 47 . 1 1 6 6 DG H2' H 1 2.480 0.020 . . . . . A 6 DG H2' . 25903 1 48 . 1 1 6 6 DG H2'' H 1 2.480 0.020 . . . . . A 6 DG H2'' . 25903 1 49 . 1 1 7 7 DG H1 H 1 12.710 0.020 . . . . . A 7 DG H1 . 25903 1 50 . 1 1 7 7 DG H1' H 1 6.000 0.020 . . . . . A 7 DG H1' . 25903 1 51 . 1 1 7 7 DG H2' H 1 2.770 0.020 . . . . . A 7 DG H2' . 25903 1 52 . 1 1 7 7 DG H2'' H 1 2.820 0.020 . . . . . A 7 DG H2'' . 25903 1 53 . 1 1 7 7 DG H4' H 1 4.400 0.020 . . . . . A 7 DG H4' . 25903 1 54 . 1 1 7 7 DG H8 H 1 7.930 0.020 . . . . . A 7 DG H8 . 25903 1 55 . 1 1 8 8 DT H1' H 1 6.060 0.020 . . . . . A 8 DT H1' . 25903 1 56 . 1 1 8 8 DT H2' H 1 2.190 0.022 . . . . . A 8 DT H2' . 25903 1 57 . 1 1 8 8 DT H2'' H 1 2.520 0.025 . . . . . A 8 DT H2'' . 25903 1 58 . 1 1 8 8 DT H3 H 1 13.690 0.020 . . . . . A 8 DT H3 . 25903 1 59 . 1 1 8 8 DT H4' H 1 4.230 0.024 . . . . . A 8 DT H4' . 25903 1 60 . 1 1 8 8 DT H5' H 1 4.150 0.012 . . . . . A 8 DT H5' . 25903 1 61 . 1 1 8 8 DT H5'' H 1 4.150 0.012 . . . . . A 8 DT H5'' . 25903 1 62 . 1 1 8 8 DT H6 H 1 7.320 0.020 . . . . . A 8 DT H6 . 25903 1 63 . 1 1 8 8 DT H71 H 1 1.340 0.021 . . . . . A 8 DT H71 . 25903 1 64 . 1 1 8 8 DT H72 H 1 1.340 0.021 . . . . . A 8 DT H72 . 25903 1 65 . 1 1 8 8 DT H73 H 1 1.340 0.021 . . . . . A 8 DT H73 . 25903 1 66 . 1 1 9 9 DC H1' H 1 5.560 0.020 . . . . . A 9 DC H1' . 25903 1 67 . 1 1 9 9 DC H2' H 1 2.184 0.019 . . . . . A 9 DC H2' . 25903 1 68 . 1 1 9 9 DC H2'' H 1 2.470 0.020 . . . . . A 9 DC H2'' . 25903 1 69 . 1 1 9 9 DC H3' H 1 4.860 0.020 . . . . . A 9 DC H3' . 25903 1 70 . 1 1 9 9 DC H4' H 1 4.170 0.020 . . . . . A 9 DC H4' . 25903 1 71 . 1 1 9 9 DC H5 H 1 5.690 0.020 . . . . . A 9 DC H5 . 25903 1 72 . 1 1 9 9 DC H5' H 1 4.080 0.020 . . . . . A 9 DC H5' . 25903 1 73 . 1 1 9 9 DC H5'' H 1 4.080 0.020 . . . . . A 9 DC H5'' . 25903 1 74 . 1 1 9 9 DC H6 H 1 7.600 0.020 . . . . . A 9 DC H6 . 25903 1 75 . 1 1 9 9 DC H41 H 1 6.920 0.020 . . . . . A 9 DC H41 . 25903 1 76 . 1 1 9 9 DC H42 H 1 8.490 0.020 . . . . . A 9 DC H42 . 25903 1 77 . 1 1 10 10 DA H1' H 1 6.280 0.021 . . . . . A 10 DA H1' . 25903 1 78 . 1 1 10 10 DA H2 H 1 7.661 0.018 . . . . . A 10 DA H2 . 25903 1 79 . 1 1 10 10 DA H2' H 1 2.710 0.020 . . . . . A 10 DA H2' . 25903 1 80 . 1 1 10 10 DA H2'' H 1 2.950 0.017 . . . . . A 10 DA H2'' . 25903 1 81 . 1 1 10 10 DA H4' H 1 4.450 0.025 . . . . . A 10 DA H4' . 25903 1 82 . 1 1 10 10 DA H5' H 1 4.150 0.012 . . . . . A 10 DA H5' . 25903 1 83 . 1 1 10 10 DA H5'' H 1 4.150 0.012 . . . . . A 10 DA H5'' . 25903 1 84 . 1 1 10 10 DA H8 H 1 8.380 0.025 . . . . . A 10 DA H8 . 25903 1 85 . 1 1 10 10 DA H61 H 1 6.440 0.021 . . . . . A 10 DA H61 . 25903 1 86 . 1 1 10 10 DA H62 H 1 7.820 0.019 . . . . . A 10 DA H62 . 25903 1 87 . 1 1 11 11 DT H1' H 1 5.990 0.020 . . . . . A 11 DT H1' . 25903 1 88 . 1 1 11 11 DT H2' H 1 2.020 0.018 . . . . . A 11 DT H2' . 25903 1 89 . 1 1 11 11 DT H2'' H 1 2.470 0.014 . . . . . A 11 DT H2'' . 25903 1 90 . 1 1 11 11 DT H3 H 1 13.810 0.020 . . . . . A 11 DT H3 . 25903 1 91 . 1 1 11 11 DT H3' H 1 4.840 0.006 . . . . . A 11 DT H3' . 25903 1 92 . 1 1 11 11 DT H4' H 1 4.161 0.025 . . . . . A 11 DT H4' . 25903 1 93 . 1 1 11 11 DT H6 H 1 7.240 0.019 . . . . . A 11 DT H6 . 25903 1 94 . 1 1 11 11 DT H71 H 1 1.460 0.020 . . . . . A 11 DT H71 . 25903 1 95 . 1 1 11 11 DT H72 H 1 1.460 0.020 . . . . . A 11 DT H72 . 25903 1 96 . 1 1 11 11 DT H73 H 1 1.460 0.020 . . . . . A 11 DT H73 . 25903 1 97 . 1 1 12 12 DC H1' H 1 6.250 0.018 . . . . . A 12 DC H1' . 25903 1 98 . 1 1 12 12 DC H2' H 1 2.248 0.016 . . . . . A 12 DC H2' . 25903 1 99 . 1 1 12 12 DC H2'' H 1 2.248 0.016 . . . . . A 12 DC H2'' . 25903 1 100 . 1 1 12 12 DC H3' H 1 4.580 0.006 . . . . . A 12 DC H3' . 25903 1 101 . 1 1 12 12 DC H4' H 1 4.000 0.020 . . . . . A 12 DC H4' . 25903 1 102 . 1 1 12 12 DC H5 H 1 5.690 0.020 . . . . . A 12 DC H5 . 25903 1 103 . 1 1 12 12 DC H5' H 1 4.200 0.020 . . . . . A 12 DC H5' . 25903 1 104 . 1 1 12 12 DC H5'' H 1 4.200 0.020 . . . . . A 12 DC H5'' . 25903 1 105 . 1 1 12 12 DC H6 H 1 7.580 0.025 . . . . . A 12 DC H6 . 25903 1 106 . 2 2 1 1 DG H1' H 1 5.700 0.017 . . . . . . 13 DG H1' . 25903 1 107 . 2 2 1 1 DG H2' H 1 2.650 0.014 . . . . . . 13 DG H2' . 25903 1 108 . 2 2 1 1 DG H2'' H 1 2.820 0.013 . . . . . . 13 DG H2'' . 25903 1 109 . 2 2 1 1 DG H3' H 1 4.876 0.020 . . . . . . 13 DG H3' . 25903 1 110 . 2 2 1 1 DG H4' H 1 4.230 0.020 . . . . . . 13 DG H4' . 25903 1 111 . 2 2 1 1 DG H5' H 1 3.710 0.020 . . . . . . 13 DG H5' . 25903 1 112 . 2 2 1 1 DG H5'' H 1 3.710 0.020 . . . . . . 13 DG H5'' . 25903 1 113 . 2 2 1 1 DG H8 H 1 7.950 0.020 . . . . . . 13 DG H8 . 25903 1 114 . 2 2 2 2 DA H1' H 1 6.310 0.020 . . . . . . 14 DA H1' . 25903 1 115 . 2 2 2 2 DA H2 H 1 7.990 0.015 . . . . . . 14 DA H2 . 25903 1 116 . 2 2 2 2 DA H2' H 1 2.750 0.016 . . . . . . 14 DA H2' . 25903 1 117 . 2 2 2 2 DA H2'' H 1 2.980 0.016 . . . . . . 14 DA H2'' . 25903 1 118 . 2 2 2 2 DA H4' H 1 4.480 0.021 . . . . . . 14 DA H4' . 25903 1 119 . 2 2 2 2 DA H5' H 1 4.230 0.020 . . . . . . 14 DA H5' . 25903 1 120 . 2 2 2 2 DA H5'' H 1 4.153 0.010 . . . . . . 14 DA H5'' . 25903 1 121 . 2 2 2 2 DA H8 H 1 8.360 0.020 . . . . . . 14 DA H8 . 25903 1 122 . 2 2 2 2 DA H61 H 1 6.270 0.029 . . . . . . 14 DA H61 . 25903 1 123 . 2 2 2 2 DA H62 H 1 7.778 0.010 . . . . . . 14 DA H62 . 25903 1 124 . 2 2 3 3 DT H1' H 1 5.710 0.018 . . . . . . 15 DT H1' . 25903 1 125 . 2 2 3 3 DT H2' H 1 1.980 0.022 . . . . . . 15 DT H2' . 25903 1 126 . 2 2 3 3 DT H2'' H 1 2.370 0.021 . . . . . . 15 DT H2'' . 25903 1 127 . 2 2 3 3 DT H3 H 1 13.510 0.015 . . . . . . 15 DT H3 . 25903 1 128 . 2 2 3 3 DT H3' H 1 4.880 0.012 . . . . . . 15 DT H3' . 25903 1 129 . 2 2 3 3 DT H4' H 1 4.173 0.020 . . . . . . 15 DT H4' . 25903 1 130 . 2 2 3 3 DT H6 H 1 7.130 0.021 . . . . . . 15 DT H6 . 25903 1 131 . 2 2 3 3 DT H71 H 1 1.370 0.016 . . . . . . 15 DT H71 . 25903 1 132 . 2 2 3 3 DT H72 H 1 1.370 0.016 . . . . . . 15 DT H72 . 25903 1 133 . 2 2 3 3 DT H73 H 1 1.370 0.016 . . . . . . 15 DT H73 . 25903 1 134 . 2 2 4 4 DG H1 H 1 12.510 0.020 . . . . . . 16 DG H1 . 25903 1 135 . 2 2 4 4 DG H1' H 1 5.570 0.020 . . . . . . 16 DG H1' . 25903 1 136 . 2 2 4 4 DG H2' H 1 2.680 0.020 . . . . . . 16 DG H2' . 25903 1 137 . 2 2 4 4 DG H2'' H 1 2.760 0.020 . . . . . . 16 DG H2'' . 25903 1 138 . 2 2 4 4 DG H8 H 1 7.870 0.020 . . . . . . 16 DG H8 . 25903 1 139 . 2 2 5 5 DA H1' H 1 6.240 0.018 . . . . . . 17 DA H1' . 25903 1 140 . 2 2 5 5 DA H2 H 1 7.960 0.020 . . . . . . 17 DA H2 . 25903 1 141 . 2 2 5 5 DA H2' H 1 2.616 0.032 . . . . . . 17 DA H2' . 25903 1 142 . 2 2 5 5 DA H2'' H 1 2.887 0.021 . . . . . . 17 DA H2'' . 25903 1 143 . 2 2 5 5 DA H8 H 1 8.170 0.020 . . . . . . 17 DA H8 . 25903 1 144 . 2 2 6 6 DC H1' H 1 6.000 0.020 . . . . . . 18 DC H1' . 25903 1 145 . 2 2 6 6 DC H2' H 1 2.140 0.020 . . . . . . 18 DC H2' . 25903 1 146 . 2 2 6 6 DC H2'' H 1 2.140 0.020 . . . . . . 18 DC H2'' . 25903 1 147 . 2 2 6 6 DC H3' H 1 4.840 0.020 . . . . . . 18 DC H3' . 25903 1 148 . 2 2 6 6 DC H4' H 1 4.187 0.048 . . . . . . 18 DC H4' . 25903 1 149 . 2 2 6 6 DC H5 H 1 5.300 0.020 . . . . . . 18 DC H5 . 25903 1 150 . 2 2 6 6 DC H6 H 1 7.350 0.020 . . . . . . 18 DC H6 . 25903 1 151 . 2 2 6 6 DC H41 H 1 6.590 0.035 . . . . . . 18 DC H41 . 25903 1 152 . 2 2 6 6 DC H42 H 1 8.040 0.020 . . . . . . 18 DC H42 . 25903 1 153 . 2 2 7 7 4JA H1 H 1 3.890 0.020 . . . . . . 19 GL6 H1 . 25903 1 154 . 2 2 7 7 4JA H2 H 1 2.920 0.020 . . . . . . 19 GL6 H2 . 25903 1 155 . 2 2 7 7 4JA H2' H 1 3.270 0.020 . . . . . . 19 GL6 H2' . 25903 1 156 . 2 2 7 7 4JA H2'' H 1 3.270 0.020 . . . . . . 19 GL6 H2'' . 25903 1 157 . 2 2 7 7 4JA H3 H 1 3.210 0.020 . . . . . . 19 GL6 H3 . 25903 1 158 . 2 2 7 7 4JA H3' H 1 4.230 0.020 . . . . . . 19 GL6 H3' . 25903 1 159 . 2 2 7 7 4JA H4 H 1 2.750 0.020 . . . . . . 19 GL6 H4 . 25903 1 160 . 2 2 7 7 4JA H5 H 1 3.000 0.020 . . . . . . 19 GL6 H5 . 25903 1 161 . 2 2 7 7 4JA H5' H 1 3.840 0.020 . . . . . . 19 GL6 H5' . 25903 1 162 . 2 2 7 7 4JA H5'' H 1 3.840 0.020 . . . . . . 19 GL6 H5'' . 25903 1 163 . 2 2 7 7 4JA Q6 H 1 0.720 0.020 . . . . . . 19 GL6 Q6 . 25903 1 164 . 2 2 8 8 DG H1 H 1 13.020 0.020 . . . . . . 20 DG H1 . 25903 1 165 . 2 2 8 8 DG H1' H 1 6.080 0.020 . . . . . . 20 DG H1' . 25903 1 166 . 2 2 8 8 DG H2' H 1 2.840 0.020 . . . . . . 20 DG H2' . 25903 1 167 . 2 2 8 8 DG H2'' H 1 2.920 0.020 . . . . . . 20 DG H2'' . 25903 1 168 . 2 2 8 8 DG H3' H 1 5.070 0.020 . . . . . . 20 DG H3' . 25903 1 169 . 2 2 8 8 DG H4' H 1 4.220 0.020 . . . . . . 20 DG H4' . 25903 1 170 . 2 2 8 8 DG H5' H 1 3.890 0.020 . . . . . . 20 DG H5' . 25903 1 171 . 2 2 8 8 DG H5'' H 1 3.833 0.037 . . . . . . 20 DG H5'' . 25903 1 172 . 2 2 8 8 DG H8 H 1 8.030 0.020 . . . . . . 20 DG H8 . 25903 1 173 . 2 2 9 9 DC H1' H 1 5.940 0.020 . . . . . . 21 DC H1' . 25903 1 174 . 2 2 9 9 DC H2' H 1 2.070 0.020 . . . . . . 21 DC H2' . 25903 1 175 . 2 2 9 9 DC H2'' H 1 2.430 0.025 . . . . . . 21 DC H2'' . 25903 1 176 . 2 2 9 9 DC H3' H 1 4.800 0.020 . . . . . . 21 DC H3' . 25903 1 177 . 2 2 9 9 DC H4' H 1 4.184 0.024 . . . . . . 21 DC H4' . 25903 1 178 . 2 2 9 9 DC H5 H 1 5.440 0.020 . . . . . . 21 DC H5 . 25903 1 179 . 2 2 9 9 DC H6 H 1 7.486 0.020 . . . . . . 21 DC H6 . 25903 1 180 . 2 2 9 9 DC H41 H 1 6.790 0.020 . . . . . . 21 DC H41 . 25903 1 181 . 2 2 9 9 DC H42 H 1 8.380 0.020 . . . . . . 21 DC H42 . 25903 1 182 . 2 2 10 10 DT H1' H 1 5.420 0.020 . . . . . . 22 DT H1' . 25903 1 183 . 2 2 10 10 DT H2' H 1 2.120 0.028 . . . . . . 22 DT H2' . 25903 1 184 . 2 2 10 10 DT H2'' H 1 2.330 0.018 . . . . . . 22 DT H2'' . 25903 1 185 . 2 2 10 10 DT H3 H 1 14.090 0.020 . . . . . . 22 DT H3 . 25903 1 186 . 2 2 10 10 DT H3' H 1 4.836 0.023 . . . . . . 22 DT H3' . 25903 1 187 . 2 2 10 10 DT H4' H 1 4.110 0.020 . . . . . . 22 DT H4' . 25903 1 188 . 2 2 10 10 DT H5' H 1 4.020 0.020 . . . . . . 22 DT H5' . 25903 1 189 . 2 2 10 10 DT H5'' H 1 4.020 0.020 . . . . . . 22 DT H5'' . 25903 1 190 . 2 2 10 10 DT H6 H 1 7.440 0.020 . . . . . . 22 DT H6 . 25903 1 191 . 2 2 10 10 DT H71 H 1 1.710 0.021 . . . . . . 22 DT H71 . 25903 1 192 . 2 2 10 10 DT H72 H 1 1.710 0.021 . . . . . . 22 DT H72 . 25903 1 193 . 2 2 10 10 DT H73 H 1 1.710 0.021 . . . . . . 22 DT H73 . 25903 1 194 . 2 2 11 11 DA H1' H 1 6.100 0.019 . . . . . . 23 DA H1' . 25903 1 195 . 2 2 11 11 DA H2 H 1 7.620 0.020 . . . . . . 23 DA H2 . 25903 1 196 . 2 2 11 11 DA H2' H 1 2.910 0.020 . . . . . . 23 DA H2' . 25903 1 197 . 2 2 11 11 DA H2'' H 1 2.782 0.027 . . . . . . 23 DA H2'' . 25903 1 198 . 2 2 11 11 DA H3' H 1 5.130 0.020 . . . . . . 23 DA H3' . 25903 1 199 . 2 2 11 11 DA H4' H 1 4.430 0.020 . . . . . . 23 DA H4' . 25903 1 200 . 2 2 11 11 DA H5' H 1 4.140 0.020 . . . . . . 23 DA H5' . 25903 1 201 . 2 2 11 11 DA H5'' H 1 4.020 0.020 . . . . . . 23 DA H5'' . 25903 1 202 . 2 2 11 11 DA H8 H 1 8.260 0.025 . . . . . . 23 DA H8 . 25903 1 203 . 2 2 11 11 DA H61 H 1 6.760 0.020 . . . . . . 23 DA H61 . 25903 1 204 . 2 2 11 11 DA H62 H 1 8.030 0.020 . . . . . . 23 DA H62 . 25903 1 205 . 2 2 12 12 DG H1' H 1 6.020 0.017 . . . . . . 24 DG H1' . 25903 1 206 . 2 2 12 12 DG H2' H 1 2.480 0.023 . . . . . . 24 DG H2' . 25903 1 207 . 2 2 12 12 DG H2'' H 1 2.260 0.020 . . . . . . 24 DG H2'' . 25903 1 208 . 2 2 12 12 DG H3' H 1 4.650 0.009 . . . . . . 24 DG H3' . 25903 1 209 . 2 2 12 12 DG H4' H 1 4.190 0.007 . . . . . . 24 DG H4' . 25903 1 210 . 2 2 12 12 DG H5' H 1 4.110 0.020 . . . . . . 24 DG H5' . 25903 1 211 . 2 2 12 12 DG H5'' H 1 4.110 0.020 . . . . . . 24 DG H5'' . 25903 1 212 . 2 2 12 12 DG H8 H 1 7.770 0.025 . . . . . . 24 DG H8 . 25903 1 stop_ save_