data_30759 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30759 _Entry.Title ; Structure of a Stable Interstrand DNA Crosslink Involving an dA Amino Group and an Abasic Site ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-06-04 _Entry.Accession_date 2020-06-04 _Entry.Last_release_date 2021-04-29 _Entry.Original_release_date 2021-04-29 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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 A. 'Kellum Jr.' A. H. . . 30759 2 D. Qiu D. . . . 30759 3 M. Voehler M. W. . . 30759 4 W. Martin W. J. . . 30759 5 K. Gates K. S. . . 30759 6 M. Stone M. P. . . 30759 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'AP site' . 30759 DNA . 30759 'interstrand crosslink' . 30759 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30759 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 196 30759 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 . . 2021-05-03 . original BMRB . 30759 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6XAH 'BMRB Entry Tracking System' 30759 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30759 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33382597 _Citation.DOI 10.1021/acs.biochem.0c00596 _Citation.Full_citation . _Citation.Title ; Structure of a Stable Interstrand DNA Cross-Link Involving a beta- N -Glycosyl Linkage Between an N 6 -dA Amino Group and an Abasic Site. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 60 _Citation.Journal_issue 1 _Citation.Journal_ASTM BICHAW _Citation.Journal_ISSN 0006-2960 _Citation.Journal_CSD 0033 _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 41 _Citation.Page_last 52 _Citation.Year 2021 _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 A. 'Kellum Jr.' A. H. . . 30759 1 2 D. Qiu D. Y. . . 30759 1 3 M. Voehler M. W. . . 30759 1 4 W. Martin W. . . . 30759 1 5 K. Gates K. S. . . 30759 1 6 M. Stone M. P. . . 30759 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30759 _Assembly.ID 1 _Assembly.Name 'DNA TATGTCTAAGTTCATCTA, DNA TAGATGAACXTAGACATA' _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 . _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 unit_1 1 $entity_1 A A yes . . . . . . 30759 1 2 unit_2 2 $entity_2 B B yes . . . . . . 30759 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30759 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; TATGTCTAAGTTCATCTA ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 18 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5480.576 _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 . DT . 30759 1 2 . DA . 30759 1 3 . DT . 30759 1 4 . DG . 30759 1 5 . DT . 30759 1 6 . DC . 30759 1 7 . DT . 30759 1 8 . DA . 30759 1 9 . DA . 30759 1 10 . DG . 30759 1 11 . DT . 30759 1 12 . DT . 30759 1 13 . DC . 30759 1 14 . DA . 30759 1 15 . DT . 30759 1 16 . DC . 30759 1 17 . DT . 30759 1 18 . DA . 30759 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 . DT 1 1 30759 1 . DA 2 2 30759 1 . DT 3 3 30759 1 . DG 4 4 30759 1 . DT 5 5 30759 1 . DC 6 6 30759 1 . DT 7 7 30759 1 . DA 8 8 30759 1 . DA 9 9 30759 1 . DG 10 10 30759 1 . DT 11 11 30759 1 . DT 12 12 30759 1 . DC 13 13 30759 1 . DA 14 14 30759 1 . DT 15 15 30759 1 . DC 16 16 30759 1 . DT 17 17 30759 1 . DA 18 18 30759 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 30759 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _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 ; TAGATGAACXTAGACATA ; _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 yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 18 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5439.544 _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 . DT . 30759 2 2 . DA . 30759 2 3 . DG . 30759 2 4 . DA . 30759 2 5 . DT . 30759 2 6 . DG . 30759 2 7 . DA . 30759 2 8 . DA . 30759 2 9 . DC . 30759 2 10 . AAB . 30759 2 11 . DT . 30759 2 12 . DA . 30759 2 13 . DG . 30759 2 14 . DA . 30759 2 15 . DC . 30759 2 16 . DA . 30759 2 17 . DT . 30759 2 18 . DA . 30759 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 . DT 1 1 30759 2 . DA 2 2 30759 2 . DG 3 3 30759 2 . DA 4 4 30759 2 . DT 5 5 30759 2 . DG 6 6 30759 2 . DA 7 7 30759 2 . DA 8 8 30759 2 . DC 9 9 30759 2 . AAB 10 10 30759 2 . DT 11 11 30759 2 . DA 12 12 30759 2 . DG 13 13 30759 2 . DA 14 14 30759 2 . DC 15 15 30759 2 . DA 16 16 30759 2 . DT 17 17 30759 2 . DA 18 18 30759 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 30759 _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 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 30759 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 30759 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 30759 _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 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30759 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30759 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_AAB _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_AAB _Chem_comp.Entry_ID 30759 _Chem_comp.ID AAB _Chem_comp.Provenance PDB _Chem_comp.Name 2'-DEOXY-RIBOFURANOSE-5'-MONOPHOSPHATE _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code AAB _Chem_comp.PDB_code AAB _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces B1P _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code AAB _Chem_comp.Number_atoms_all 24 _Chem_comp.Number_atoms_nh 13 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H11O7P/c6-3-1-5(7)12-4(3)2-11-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5+/m0/s1 _Chem_comp.Mon_nstd_flag no _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 'ABASIC DEOXYRIBOSE' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H11 O7 P' _Chem_comp.Formula_weight 214.110 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1A9G _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 C1C(C(OC1O)COP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 1.7.6 30759 AAB C1[C@@H]([C@H](O[C@H]1O)COP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 30759 AAB InChI=1S/C5H11O7P/c6-3-1-5(7)12-4(3)2-11-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5+/m0/s1 InChI InChI 1.03 30759 AAB KKZFLSZAWCYPOC-VPENINKCSA-N InChIKey InChI 1.03 30759 AAB O=P(OCC1OC(O)CC1O)(O)O SMILES ACDLabs 12.01 30759 AAB O[C@H]1C[C@H](O)[C@@H](CO[P](O)(O)=O)O1 SMILES_CANONICAL CACTVS 3.385 30759 AAB O[CH]1C[CH](O)[CH](CO[P](O)(O)=O)O1 SMILES CACTVS 3.385 30759 AAB stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranose 'SYSTEMATIC NAME' ACDLabs 12.01 30759 AAB '[(2R,3S,5R)-3,5-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 30759 AAB 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 N N . . . . -1.018 . 7.466 . 16.210 . -2.702 -0.135 -0.043 1 . 30759 AAB O1P O1P O1P O1P . O . . N 0 . . . 1 N N . . . . -1.723 . 8.628 . 15.802 . -3.526 -1.158 0.888 2 . 30759 AAB O2P O2P O2P O2P . O . . N 0 . . . 1 N N . . . . -0.196 . 7.486 . 17.348 . -2.815 -0.555 -1.457 3 . 30759 AAB O3P O3P O3P O3P . O . . N 0 . . . 1 N N . . . . -0.148 . 6.973 . 15.034 . -3.304 1.349 0.126 4 . 30759 AAB O5' O5' O5' O5' . O . . N 0 . . . 1 N N . . . . -2.051 . 6.345 . 16.404 . -1.153 -0.139 0.396 5 . 30759 AAB C5' C5' C5' C5' . C . . N 0 . . . 1 N N . . . . -3.305 . 6.220 . 15.780 . -0.143 0.588 -0.307 6 . 30759 AAB C4' C4' C4' C4' . C . . R 0 . . . 1 N N . . . . -4.195 . 5.219 . 16.498 . 1.210 0.367 0.373 7 . 30759 AAB O4' O4' O4' O4' . O . . N 0 . . . 1 N N . . . . -3.641 . 3.924 . 16.490 . 1.627 -1.009 0.240 8 . 30759 AAB C1' C1' C1' C1' . C . . R 0 . . . 1 N N . . . . -3.551 . 3.477 . 17.821 . 3.052 -1.035 0.422 9 . 30759 AAB O1' O1' O1' O1' . O . . N 0 . . . 1 N Y . . . . -2.465 . 2.620 . 17.965 . 3.630 -2.047 -0.406 10 . 30759 AAB C2' C2' C2' C2' . C . . N 0 . . . 1 N N . . . . -3.253 . 4.790 . 18.483 . 3.592 0.349 0.013 11 . 30759 AAB C3' C3' C3' C3' . C . . S 0 . . . 1 N N . . . . -4.382 . 5.631 . 17.931 . 2.325 1.155 -0.362 12 . 30759 AAB O3' O3' O3' O3' . O . . N 0 . . . 1 N N . . . . -5.661 . 5.208 . 18.420 . 2.409 2.494 0.127 13 . 30759 AAB H1P H1P H1P H1P . H . . N 0 . . . 1 N N . . . . -1.535 . 9.340 . 16.402 . -4.469 -1.207 0.679 14 . 30759 AAB H3P H3P H3P H3P . H . . N 0 . . . 1 N N . . . . 0.733 . 6.798 . 15.343 . -3.263 1.689 1.030 15 . 30759 AAB H5'1 H5'1 H5'1 H5'1 . H . . N 0 . . . 0 N N . . . . -3.802 . 7.201 . 15.779 . -0.094 0.236 -1.337 16 . 30759 AAB H5'2 H5'2 H5'2 H5'2 . H . . N 0 . . . 0 N N . . . . -3.155 . 5.884 . 14.743 . -0.386 1.650 -0.296 17 . 30759 AAB H4' H4' H4' H4' . H . . N 0 . . . 1 N N . . . . -5.178 . 5.210 . 16.004 . 1.162 0.654 1.423 18 . 30759 AAB H1' H1' H1' H1' . H . . N 0 . . . 1 N N . . . . -4.493 . 3.046 . 18.191 . 3.289 -1.233 1.468 19 . 30759 AAB HO1' HO1' HO1' HO1' . H . . N 0 . . . 0 N N . . . . -2.412 . 2.324 . 18.866 . 3.322 -2.942 -0.206 20 . 30759 AAB H2'1 H2'1 H2'1 H2'1 . H . . N 0 . . . 0 N N . . . . -3.300 . 4.713 . 19.579 . 4.110 0.819 0.848 21 . 30759 AAB H2'2 H2'2 H2'2 H2'2 . H . . N 0 . . . 0 N N . . . . -2.270 . 5.182 . 18.185 . 4.256 0.260 -0.848 22 . 30759 AAB H3' H3' H3' H3' . H . . N 0 . . . 1 N N . . . . -4.199 . 6.706 . 18.077 . 2.162 1.145 -1.440 23 . 30759 AAB HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 N N . . . . -5.759 . 5.478 . 19.326 . 3.092 3.027 -0.302 24 . 30759 AAB 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 P O1P N N 1 . 30759 AAB 2 . DOUB P O2P N N 2 . 30759 AAB 3 . SING P O3P N N 3 . 30759 AAB 4 . SING P O5' N N 4 . 30759 AAB 5 . SING O1P H1P N N 5 . 30759 AAB 6 . SING O3P H3P N N 6 . 30759 AAB 7 . SING O5' C5' N N 7 . 30759 AAB 8 . SING C5' C4' N N 8 . 30759 AAB 9 . SING C5' H5'1 N N 9 . 30759 AAB 10 . SING C5' H5'2 N N 10 . 30759 AAB 11 . SING C4' O4' N N 11 . 30759 AAB 12 . SING C4' C3' N N 12 . 30759 AAB 13 . SING C4' H4' N N 13 . 30759 AAB 14 . SING O4' C1' N N 14 . 30759 AAB 15 . SING C1' O1' N N 15 . 30759 AAB 16 . SING C1' C2' N N 16 . 30759 AAB 17 . SING C1' H1' N N 17 . 30759 AAB 18 . SING O1' HO1' N N 18 . 30759 AAB 19 . SING C2' C3' N N 19 . 30759 AAB 20 . SING C2' H2'1 N N 20 . 30759 AAB 21 . SING C2' H2'2 N N 21 . 30759 AAB 22 . SING C3' O3' N N 22 . 30759 AAB 23 . SING C3' H3' N N 23 . 30759 AAB 24 . SING O3' HO3' N N 24 . 30759 AAB stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30759 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '500 uM deoxyribonucleic acid, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 'deoxyribonucleic acid' 'natural abundance' . . 1 $entity_1 . . 500 . . uM 0.2 . . . 30759 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30759 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '500 uM deoxyribonucleic acid, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 'deoxyribonucleic acid' 'natural abundance' . . 1 $entity_1 . . 500 . . uM 0.2 . . . 30759 2 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 30759 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 120 . mM 30759 1 pH 8 . pH 30759 1 pressure 1 . atm 30759 1 temperature 298 . K 30759 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 30759 _Sample_condition_list.ID 2 _Sample_condition_list.Name . _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' 120 . mM 30759 2 pH 8 . pH 30759 2 pressure 1 . atm 30759 2 temperature 278 . K 30759 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30759 _Software.ID 1 _Software.Type . _Software.Name Amber _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, and Kollman' . . 30759 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30759 1 'structure calculation' . 30759 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30759 _Software.ID 2 _Software.Type . _Software.Name Sparky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 30759 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30759 2 'data analysis' . 30759 2 'peak picking' . 30759 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30759 _Software.ID 3 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30759 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 30759 3 processing . 30759 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30759 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 30759 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 NMR_spectrometer_1 Bruker 'AVANCE III' . 900 . . . 30759 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 30759 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30759 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30759 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . . . 2 $sample_2 anisotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30759 1 4 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30759 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30759 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 water protons . . . . ppm 4.773 internal direct 1 . . . . . 30759 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30759 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chem_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' . . . 30759 1 2 '2D 1H-1H TOCSY' . . . 30759 1 3 '2D 1H-1H NOESY' . . . 30759 1 4 '2D 1H-1H COSY' . . . 30759 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 DT H1' H 1 5.801 . . . . . . . A 1 DT H1' . 30759 1 2 . 1 . 1 1 1 DT H2' H 1 1.768 . . . . . . . A 1 DT H2' . 30759 1 3 . 1 . 1 1 1 DT H2'' H 1 2.196 . . . . . . . A 1 DT H2'' . 30759 1 4 . 1 . 1 1 1 DT H3' H 1 4.644 . . . . . . . A 1 DT H3' . 30759 1 5 . 1 . 1 1 1 DT H6 H 1 7.304 . . . . . . . A 1 DT H6 . 30759 1 6 . 1 . 1 1 1 DT H71 H 1 1.538 . . . . . . . A 1 DT H71 . 30759 1 7 . 1 . 1 2 2 DA H1' H 1 6.346 . . . . . . . A 2 DA H1' . 30759 1 8 . 1 . 1 2 2 DA H2' H 1 2.873 . . . . . . . A 2 DA H2' . 30759 1 9 . 1 . 1 2 2 DA H2'' H 1 3.014 . . . . . . . A 2 DA H2'' . 30759 1 10 . 1 . 1 2 2 DA H3' H 1 5.020 . . . . . . . A 2 DA H3' . 30759 1 11 . 1 . 1 2 2 DA H8 H 1 8.448 . . . . . . . A 2 DA H8 . 30759 1 12 . 1 . 1 3 3 DT H1' H 1 5.788 . . . . . . . A 3 DT H1' . 30759 1 13 . 1 . 1 3 3 DT H2' H 1 2.201 . . . . . . . A 3 DT H2' . 30759 1 14 . 1 . 1 3 3 DT H2'' H 1 2.508 . . . . . . . A 3 DT H2'' . 30759 1 15 . 1 . 1 3 3 DT H3' H 1 4.884 . . . . . . . A 3 DT H3' . 30759 1 16 . 1 . 1 3 3 DT H6 H 1 7.237 . . . . . . . A 3 DT H6 . 30759 1 17 . 1 . 1 3 3 DT H71 H 1 1.428 . . . . . . . A 3 DT H71 . 30759 1 18 . 1 . 1 4 4 DG H1' H 1 6.000 . . . . . . . A 4 DG H1' . 30759 1 19 . 1 . 1 4 4 DG H2' H 1 2.606 . . . . . . . A 4 DG H2' . 30759 1 20 . 1 . 1 4 4 DG H2'' H 1 2.774 . . . . . . . A 4 DG H2'' . 30759 1 21 . 1 . 1 4 4 DG H3' H 1 4.913 . . . . . . . A 4 DG H3' . 30759 1 22 . 1 . 1 4 4 DG H8 H 1 7.819 . . . . . . . A 4 DG H8 . 30759 1 23 . 1 . 1 5 5 DT H1' H 1 6.029 . . . . . . . A 5 DT H1' . 30759 1 24 . 1 . 1 5 5 DT H2' H 1 2.175 . . . . . . . A 5 DT H2' . 30759 1 25 . 1 . 1 5 5 DT H2'' H 1 2.508 . . . . . . . A 5 DT H2'' . 30759 1 26 . 1 . 1 5 5 DT H3' H 1 4.863 . . . . . . . A 5 DT H3' . 30759 1 27 . 1 . 1 5 5 DT H6 H 1 7.282 . . . . . . . A 5 DT H6 . 30759 1 28 . 1 . 1 5 5 DT H71 H 1 1.303 . . . . . . . A 5 DT H71 . 30759 1 29 . 1 . 1 6 6 DC H1' H 1 5.946 . . . . . . . A 6 DC H1' . 30759 1 30 . 1 . 1 6 6 DC H2' H 1 2.062 . . . . . . . A 6 DC H2' . 30759 1 31 . 1 . 1 6 6 DC H2'' H 1 2.428 . . . . . . . A 6 DC H2'' . 30759 1 32 . 1 . 1 6 6 DC H3' H 1 4.689 . . . . . . . A 6 DC H3' . 30759 1 33 . 1 . 1 6 6 DC H5 H 1 5.639 . . . . . . . A 6 DC H5 . 30759 1 34 . 1 . 1 6 6 DC H6 H 1 7.564 . . . . . . . A 6 DC H6 . 30759 1 35 . 1 . 1 7 7 DT H1' H 1 6.111 . . . . . . . A 7 DT H1' . 30759 1 36 . 1 . 1 7 7 DT H2' H 1 2.266 . . . . . . . A 7 DT H2' . 30759 1 37 . 1 . 1 7 7 DT H2'' H 1 2.371 . . . . . . . A 7 DT H2'' . 30759 1 38 . 1 . 1 7 7 DT H3' H 1 4.848 . . . . . . . A 7 DT H3' . 30759 1 39 . 1 . 1 7 7 DT H6 H 1 7.452 . . . . . . . A 7 DT H6 . 30759 1 40 . 1 . 1 7 7 DT H71 H 1 1.692 . . . . . . . A 7 DT H71 . 30759 1 41 . 1 . 1 8 8 DA H1' H 1 5.254 . . . . . . . A 8 DA H1' . 30759 1 42 . 1 . 1 8 8 DA H2 H 1 7.668 . . . . . . . A 8 DA H2 . 30759 1 43 . 1 . 1 8 8 DA H2' H 1 1.935 . . . . . . . A 8 DA H2' . 30759 1 44 . 1 . 1 8 8 DA H2'' H 1 2.024 . . . . . . . A 8 DA H2'' . 30759 1 45 . 1 . 1 8 8 DA H3' H 1 4.687 . . . . . . . A 8 DA H3' . 30759 1 46 . 1 . 1 8 8 DA H8 H 1 7.965 . . . . . . . A 8 DA H8 . 30759 1 47 . 1 . 1 9 9 DA H1' H 1 5.141 . . . . . . . A 9 DA H1' . 30759 1 48 . 1 . 1 9 9 DA H2 H 1 7.334 . . . . . . . A 9 DA H2 . 30759 1 49 . 1 . 1 9 9 DA H2' H 1 2.455 . . . . . . . A 9 DA H2' . 30759 1 50 . 1 . 1 9 9 DA H2'' H 1 2.582 . . . . . . . A 9 DA H2'' . 30759 1 51 . 1 . 1 9 9 DA H3' H 1 4.880 . . . . . . . A 9 DA H3' . 30759 1 52 . 1 . 1 9 9 DA H8 H 1 8.040 . . . . . . . A 9 DA H8 . 30759 1 53 . 1 . 1 10 10 DG H1' H 1 5.961 . . . . . . . A 10 DG H1' . 30759 1 54 . 1 . 1 10 10 DG H2' H 1 2.764 . . . . . . . A 10 DG H2' . 30759 1 55 . 1 . 1 10 10 DG H2'' H 1 2.841 . . . . . . . A 10 DG H2'' . 30759 1 56 . 1 . 1 10 10 DG H3' H 1 5.001 . . . . . . . A 10 DG H3' . 30759 1 57 . 1 . 1 10 10 DG H8 H 1 7.979 . . . . . . . A 10 DG H8 . 30759 1 58 . 1 . 1 11 11 DT H1' H 1 5.978 . . . . . . . A 11 DT H1' . 30759 1 59 . 1 . 1 11 11 DT H2' H 1 2.080 . . . . . . . A 11 DT H2' . 30759 1 60 . 1 . 1 11 11 DT H2'' H 1 2.564 . . . . . . . A 11 DT H2'' . 30759 1 61 . 1 . 1 11 11 DT H6 H 1 7.229 . . . . . . . A 11 DT H6 . 30759 1 62 . 1 . 1 11 11 DT H71 H 1 1.395 . . . . . . . A 11 DT H71 . 30759 1 63 . 1 . 1 12 12 DT H1' H 1 6.037 . . . . . . . A 12 DT H1' . 30759 1 64 . 1 . 1 12 12 DT H2' H 1 2.150 . . . . . . . A 12 DT H2' . 30759 1 65 . 1 . 1 12 12 DT H2'' H 1 2.510 . . . . . . . A 12 DT H2'' . 30759 1 66 . 1 . 1 12 12 DT H6 H 1 7.390 . . . . . . . A 12 DT H6 . 30759 1 67 . 1 . 1 12 12 DT H71 H 1 1.572 . . . . . . . A 12 DT H71 . 30759 1 68 . 1 . 1 13 13 DC H1' H 1 5.509 . . . . . . . A 13 DC H1' . 30759 1 69 . 1 . 1 13 13 DC H2' H 1 2.159 . . . . . . . A 13 DC H2' . 30759 1 70 . 1 . 1 13 13 DC H2'' H 1 2.422 . . . . . . . A 13 DC H2'' . 30759 1 71 . 1 . 1 13 13 DC H3' H 1 4.855 . . . . . . . A 13 DC H3' . 30759 1 72 . 1 . 1 13 13 DC H5 H 1 5.691 . . . . . . . A 13 DC H5 . 30759 1 73 . 1 . 1 13 13 DC H6 H 1 7.550 . . . . . . . A 13 DC H6 . 30759 1 74 . 1 . 1 14 14 DA H1' H 1 6.220 . . . . . . . A 14 DA H1' . 30759 1 75 . 1 . 1 14 14 DA H2' H 1 2.680 . . . . . . . A 14 DA H2' . 30759 1 76 . 1 . 1 14 14 DA H2'' H 1 2.923 . . . . . . . A 14 DA H2'' . 30759 1 77 . 1 . 1 14 14 DA H3' H 1 4.995 . . . . . . . A 14 DA H3' . 30759 1 78 . 1 . 1 14 14 DA H8 H 1 8.303 . . . . . . . A 14 DA H8 . 30759 1 79 . 1 . 1 15 15 DT H1' H 1 5.877 . . . . . . . A 15 DT H1' . 30759 1 80 . 1 . 1 15 15 DT H2' H 1 2.069 . . . . . . . A 15 DT H2' . 30759 1 81 . 1 . 1 15 15 DT H2'' H 1 2.444 . . . . . . . A 15 DT H2'' . 30759 1 82 . 1 . 1 15 15 DT H3' H 1 4.841 . . . . . . . A 15 DT H3' . 30759 1 83 . 1 . 1 15 15 DT H6 H 1 7.171 . . . . . . . A 15 DT H6 . 30759 1 84 . 1 . 1 15 15 DT H71 H 1 1.398 . . . . . . . A 15 DT H71 . 30759 1 85 . 1 . 1 16 16 DC H1' H 1 5.975 . . . . . . . A 16 DC H1' . 30759 1 86 . 1 . 1 16 16 DC H2' H 1 2.055 . . . . . . . A 16 DC H2' . 30759 1 87 . 1 . 1 16 16 DC H2'' H 1 2.416 . . . . . . . A 16 DC H2'' . 30759 1 88 . 1 . 1 16 16 DC H3' H 1 4.748 . . . . . . . A 16 DC H3' . 30759 1 89 . 1 . 1 16 16 DC H5 H 1 5.604 . . . . . . . A 16 DC H5 . 30759 1 90 . 1 . 1 16 16 DC H6 H 1 7.546 . . . . . . . A 16 DC H6 . 30759 1 91 . 1 . 1 17 17 DT H1' H 1 5.966 . . . . . . . A 17 DT H1' . 30759 1 92 . 1 . 1 17 17 DT H2' H 1 2.044 . . . . . . . A 17 DT H2' . 30759 1 93 . 1 . 1 17 17 DT H2'' H 1 2.335 . . . . . . . A 17 DT H2'' . 30759 1 94 . 1 . 1 17 17 DT H3' H 1 4.825 . . . . . . . A 17 DT H3' . 30759 1 95 . 1 . 1 17 17 DT H6 H 1 7.387 . . . . . . . A 17 DT H6 . 30759 1 96 . 1 . 1 17 17 DT H71 H 1 1.723 . . . . . . . A 17 DT H71 . 30759 1 97 . 1 . 1 18 18 DA H1' H 1 6.318 . . . . . . . A 18 DA H1' . 30759 1 98 . 1 . 1 18 18 DA H2' H 1 2.476 . . . . . . . A 18 DA H2' . 30759 1 99 . 1 . 1 18 18 DA H2'' H 1 2.695 . . . . . . . A 18 DA H2'' . 30759 1 100 . 1 . 1 18 18 DA H3' H 1 4.705 . . . . . . . A 18 DA H3' . 30759 1 101 . 1 . 1 18 18 DA H8 H 1 8.272 . . . . . . . A 18 DA H8 . 30759 1 102 . 2 . 2 1 1 DT H1' H 1 5.723 . . . . . . . B 19 DT H1' . 30759 1 103 . 2 . 2 1 1 DT H2' H 1 1.584 . . . . . . . B 19 DT H2' . 30759 1 104 . 2 . 2 1 1 DT H2'' H 1 2.064 . . . . . . . B 19 DT H2'' . 30759 1 105 . 2 . 2 1 1 DT H3' H 1 4.567 . . . . . . . B 19 DT H3' . 30759 1 106 . 2 . 2 1 1 DT H6 H 1 7.264 . . . . . . . B 19 DT H6 . 30759 1 107 . 2 . 2 1 1 DT H71 H 1 1.576 . . . . . . . B 19 DT H71 . 30759 1 108 . 2 . 2 2 2 DA H1' H 1 5.926 . . . . . . . B 20 DA H1' . 30759 1 109 . 2 . 2 2 2 DA H2' H 1 2.814 . . . . . . . B 20 DA H2' . 30759 1 110 . 2 . 2 2 2 DA H2'' H 1 2.886 . . . . . . . B 20 DA H2'' . 30759 1 111 . 2 . 2 2 2 DA H3' H 1 4.991 . . . . . . . B 20 DA H3' . 30759 1 112 . 2 . 2 2 2 DA H8 H 1 8.255 . . . . . . . B 20 DA H8 . 30759 1 113 . 2 . 2 3 3 DG H1' H 1 5.575 . . . . . . . B 21 DG H1' . 30759 1 114 . 2 . 2 3 3 DG H2' H 1 2.599 . . . . . . . B 21 DG H2' . 30759 1 115 . 2 . 2 3 3 DG H2'' H 1 2.723 . . . . . . . B 21 DG H2'' . 30759 1 116 . 2 . 2 3 3 DG H3' H 1 4.984 . . . . . . . B 21 DG H3' . 30759 1 117 . 2 . 2 3 3 DG H8 H 1 7.753 . . . . . . . B 21 DG H8 . 30759 1 118 . 2 . 2 4 4 DA H1' H 1 6.230 . . . . . . . B 22 DA H1' . 30759 1 119 . 2 . 2 4 4 DA H2' H 1 2.570 . . . . . . . B 22 DA H2' . 30759 1 120 . 2 . 2 4 4 DA H2'' H 1 2.895 . . . . . . . B 22 DA H2'' . 30759 1 121 . 2 . 2 4 4 DA H3' H 1 5.001 . . . . . . . B 22 DA H3' . 30759 1 122 . 2 . 2 4 4 DA H8 H 1 8.149 . . . . . . . B 22 DA H8 . 30759 1 123 . 2 . 2 5 5 DT H1' H 1 5.671 . . . . . . . B 23 DT H1' . 30759 1 124 . 2 . 2 5 5 DT H2' H 1 1.848 . . . . . . . B 23 DT H2' . 30759 1 125 . 2 . 2 5 5 DT H2'' H 1 2.262 . . . . . . . B 23 DT H2'' . 30759 1 126 . 2 . 2 5 5 DT H3' H 1 4.827 . . . . . . . B 23 DT H3' . 30759 1 127 . 2 . 2 5 5 DT H6 H 1 7.005 . . . . . . . B 23 DT H6 . 30759 1 128 . 2 . 2 5 5 DT H71 H 1 1.322 . . . . . . . B 23 DT H71 . 30759 1 129 . 2 . 2 6 6 DG H1' H 1 5.372 . . . . . . . B 24 DG H1' . 30759 1 130 . 2 . 2 6 6 DG H2' H 1 2.602 . . . . . . . B 24 DG H2' . 30759 1 131 . 2 . 2 6 6 DG H2'' H 1 2.676 . . . . . . . B 24 DG H2'' . 30759 1 132 . 2 . 2 6 6 DG H3' H 1 4.961 . . . . . . . B 24 DG H3' . 30759 1 133 . 2 . 2 6 6 DG H8 H 1 7.783 . . . . . . . B 24 DG H8 . 30759 1 134 . 2 . 2 7 7 DA H1' H 1 5.923 . . . . . . . B 25 DA H1' . 30759 1 135 . 2 . 2 7 7 DA H2' H 1 2.625 . . . . . . . B 25 DA H2' . 30759 1 136 . 2 . 2 7 7 DA H2'' H 1 2.818 . . . . . . . B 25 DA H2'' . 30759 1 137 . 2 . 2 7 7 DA H3' H 1 5.030 . . . . . . . B 25 DA H3' . 30759 1 138 . 2 . 2 7 7 DA H8 H 1 8.066 . . . . . . . B 25 DA H8 . 30759 1 139 . 2 . 2 8 8 DA H1' H 1 5.959 . . . . . . . B 26 DA H1' . 30759 1 140 . 2 . 2 8 8 DA H2' H 1 2.502 . . . . . . . B 26 DA H2' . 30759 1 141 . 2 . 2 8 8 DA H2'' H 1 2.684 . . . . . . . B 26 DA H2'' . 30759 1 142 . 2 . 2 8 8 DA H3' H 1 4.965 . . . . . . . B 26 DA H3' . 30759 1 143 . 2 . 2 8 8 DA H8 H 1 7.992 . . . . . . . B 26 DA H8 . 30759 1 144 . 2 . 2 9 9 DC H1' H 1 5.959 . . . . . . . B 27 DC H1' . 30759 1 145 . 2 . 2 9 9 DC H2' H 1 2.316 . . . . . . . B 27 DC H2' . 30759 1 146 . 2 . 2 9 9 DC H2'' H 1 2.361 . . . . . . . B 27 DC H2'' . 30759 1 147 . 2 . 2 9 9 DC H3' H 1 4.691 . . . . . . . B 27 DC H3' . 30759 1 148 . 2 . 2 9 9 DC H5 H 1 5.222 . . . . . . . B 27 DC H5 . 30759 1 149 . 2 . 2 9 9 DC H6 H 1 7.291 . . . . . . . B 27 DC H6 . 30759 1 150 . 2 . 2 10 10 AAB H1' H 1 5.690 . . . . . . . B 28 AAB H1' . 30759 1 151 . 2 . 2 10 10 AAB H2'1 H 1 2.038 . . . . . . . B 28 AAB H2'1 . 30759 1 152 . 2 . 2 10 10 AAB H2'2 H 1 2.242 . . . . . . . B 28 AAB H2'2 . 30759 1 153 . 2 . 2 10 10 AAB H3' H 1 4.668 . . . . . . . B 28 AAB H3' . 30759 1 154 . 2 . 2 11 11 DT H1' H 1 5.297 . . . . . . . B 29 DT H1' . 30759 1 155 . 2 . 2 11 11 DT H2' H 1 0.745 . . . . . . . B 29 DT H2' . 30759 1 156 . 2 . 2 11 11 DT H2'' H 1 1.323 . . . . . . . B 29 DT H2'' . 30759 1 157 . 2 . 2 11 11 DT H3' H 1 4.356 . . . . . . . B 29 DT H3' . 30759 1 158 . 2 . 2 11 11 DT H6 H 1 6.826 . . . . . . . B 29 DT H6 . 30759 1 159 . 2 . 2 11 11 DT H71 H 1 1.286 . . . . . . . B 29 DT H71 . 30759 1 160 . 2 . 2 12 12 DA H1' H 1 5.790 . . . . . . . B 30 DA H1' . 30759 1 161 . 2 . 2 12 12 DA H3' H 1 4.942 . . . . . . . B 30 DA H3' . 30759 1 162 . 2 . 2 12 12 DA H8 H 1 8.157 . . . . . . . B 30 DA H8 . 30759 1 163 . 2 . 2 13 13 DG H1' H 1 5.365 . . . . . . . B 31 DG H1' . 30759 1 164 . 2 . 2 13 13 DG H2' H 1 2.534 . . . . . . . B 31 DG H2' . 30759 1 165 . 2 . 2 13 13 DG H2'' H 1 2.620 . . . . . . . B 31 DG H2'' . 30759 1 166 . 2 . 2 13 13 DG H3' H 1 4.927 . . . . . . . B 31 DG H3' . 30759 1 167 . 2 . 2 13 13 DG H8 H 1 7.672 . . . . . . . B 31 DG H8 . 30759 1 168 . 2 . 2 14 14 DA H1' H 1 6.218 . . . . . . . B 32 DA H1' . 30759 1 169 . 2 . 2 14 14 DA H2' H 1 2.628 . . . . . . . B 32 DA H2' . 30759 1 170 . 2 . 2 14 14 DA H2'' H 1 2.889 . . . . . . . B 32 DA H2'' . 30759 1 171 . 2 . 2 14 14 DA H3' H 1 5.014 . . . . . . . B 32 DA H3' . 30759 1 172 . 2 . 2 14 14 DA H8 H 1 8.132 . . . . . . . B 32 DA H8 . 30759 1 173 . 2 . 2 15 15 DC H1' H 1 5.533 . . . . . . . B 33 DC H1' . 30759 1 174 . 2 . 2 15 15 DC H2' H 1 1.966 . . . . . . . B 33 DC H2' . 30759 1 175 . 2 . 2 15 15 DC H2'' H 1 2.342 . . . . . . . B 33 DC H2'' . 30759 1 176 . 2 . 2 15 15 DC H3' H 1 4.809 . . . . . . . B 33 DC H3' . 30759 1 177 . 2 . 2 15 15 DC H5 H 1 5.247 . . . . . . . B 33 DC H5 . 30759 1 178 . 2 . 2 15 15 DC H6 H 1 7.212 . . . . . . . B 33 DC H6 . 30759 1 179 . 2 . 2 16 16 DA H1' H 1 6.180 . . . . . . . B 34 DA H1' . 30759 1 180 . 2 . 2 16 16 DA H2 H 1 7.649 . . . . . . . B 34 DA H2 . 30759 1 181 . 2 . 2 16 16 DA H2' H 1 2.559 . . . . . . . B 34 DA H2' . 30759 1 182 . 2 . 2 16 16 DA H2'' H 1 2.800 . . . . . . . B 34 DA H2'' . 30759 1 183 . 2 . 2 16 16 DA H3' H 1 4.961 . . . . . . . B 34 DA H3' . 30759 1 184 . 2 . 2 16 16 DA H4' H 1 4.358 . . . . . . . B 34 DA H4' . 30759 1 185 . 2 . 2 16 16 DA H8 H 1 8.198 . . . . . . . B 34 DA H8 . 30759 1 186 . 2 . 2 17 17 DT H1' H 1 5.858 . . . . . . . B 35 DT H1' . 30759 1 187 . 2 . 2 17 17 DT H2' H 1 1.895 . . . . . . . B 35 DT H2' . 30759 1 188 . 2 . 2 17 17 DT H2'' H 1 2.253 . . . . . . . B 35 DT H2'' . 30759 1 189 . 2 . 2 17 17 DT H3' H 1 4.800 . . . . . . . B 35 DT H3' . 30759 1 190 . 2 . 2 17 17 DT H6 H 1 7.141 . . . . . . . B 35 DT H6 . 30759 1 191 . 2 . 2 17 17 DT H71 H 1 1.477 . . . . . . . B 35 DT H71 . 30759 1 192 . 2 . 2 18 18 DA H1' H 1 6.278 . . . . . . . B 36 DA H1' . 30759 1 193 . 2 . 2 18 18 DA H2' H 1 2.448 . . . . . . . B 36 DA H2' . 30759 1 194 . 2 . 2 18 18 DA H2'' H 1 2.651 . . . . . . . B 36 DA H2'' . 30759 1 195 . 2 . 2 18 18 DA H3' H 1 4.685 . . . . . . . B 36 DA H3' . 30759 1 196 . 2 . 2 18 18 DA H4' H 1 4.185 . . . . . . . B 36 DA H4' . 30759 1 stop_ save_