data_25672 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25672 _Entry.Title ; Base-displaced intercalated structure of the N-(2'deoxyguanosin-8-yl)-3-aminobenzanthrone DNA adduct ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-06-23 _Entry.Accession_date 2015-06-23 _Entry.Last_release_date 2016-02-17 _Entry.Original_release_date 2016-02-17 _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 Dustin Politica . A. . . 25672 2 Michael Stone . P. . . 25672 3 Chanchal Malik . K. . . 25672 4 Ashis Basu . K. . . 25672 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' . 25672 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Adduct . 25672 Aminobenzanthrone . 25672 DNA . 25672 'DNA adduct' . 25672 'Guanine adduct' . 25672 Lesion . 25672 Nitrobenzanthrone . 25672 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25672 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 184 25672 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2016-08-12 2015-06-23 update BMRB 'update entry citation' 25672 1 . . 2016-02-17 2015-06-23 original author 'original release' 25672 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2N4M 'BMRB Entry Tracking System' 25672 stop_ save_ ############### # Citations # ############### save_CRT _Citation.Sf_category citations _Citation.Sf_framecode CRT _Citation.Entry_ID 25672 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26641105 _Citation.Full_citation . _Citation.Title ; Base-Displaced Intercalated Structure of the N-(2'-Deoxyguanosin-8-yl)-3-aminobenzanthrone DNA Adduct ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Chem. Res. Toxicol.' _Citation.Journal_name_full . _Citation.Journal_volume 28 _Citation.Journal_issue 12 _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 2253 _Citation.Page_last 2266 _Citation.Year 2015 _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 Dustin Politica . A. . . 25672 1 2 Chanchal Malik . K. . . 25672 1 3 Ashis Basu . K. . . 25672 1 4 Michael Stone . P. . . 25672 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25672 _Assembly.ID 1 _Assembly.Name "N-(2'deoxyguanosin-8-yl)-3-aminobenzanthrone DNA adduct" _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(*GP*TP*GP*CP*(ABG)P*TP*GP*TP*TP*TP*GP*T)-3')" 1 $DNA_(5'-D(*GP*TP*GP*CP*(ABG)P*TP*GP*TP*TP*TP*GP*T)-3') A . yes native no no . . . 25672 1 2 "DNA (5'-D(*AP*CP*AP*AP*AP*CP*AP*CP*GP*CP*AP*C)-3')" 2 $DNA_(5'-D(*AP*CP*AP*AP*AP*CP*AP*CP*GP*CP*AP*C)-3') B . yes native no no . . . 25672 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DNA_(5'-D(*GP*TP*GP*CP*(ABG)P*TP*GP*TP*TP*TP*GP*T)-3') _Entity.Sf_category entity _Entity.Sf_framecode DNA_(5'-D(*GP*TP*GP*CP*(ABG)P*TP*GP*TP*TP*TP*GP*T)-3') _Entity.Entry_ID 25672 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DNA_(5'-D(*GP*TP*GP*CP*(ABG)P*TP*GP*TP*TP*TP*GP*T)-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 ; GTGCXTGTTTGT ; _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 3873.430 _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 . DG . 25672 1 2 . DT . 25672 1 3 . DG . 25672 1 4 . DC . 25672 1 5 . 4E9 . 25672 1 6 . DT . 25672 1 7 . DG . 25672 1 8 . DT . 25672 1 9 . DT . 25672 1 10 . DT . 25672 1 11 . DG . 25672 1 12 . DT . 25672 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 . DG 1 1 25672 1 . DT 2 2 25672 1 . DG 3 3 25672 1 . DC 4 4 25672 1 . 4E9 5 5 25672 1 . DT 6 6 25672 1 . DG 7 7 25672 1 . DT 8 8 25672 1 . DT 9 9 25672 1 . DT 10 10 25672 1 . DG 11 11 25672 1 . DT 12 12 25672 1 stop_ save_ save_DNA_(5'-D(*AP*CP*AP*AP*AP*CP*AP*CP*GP*CP*AP*C)-3') _Entity.Sf_category entity _Entity.Sf_framecode DNA_(5'-D(*AP*CP*AP*AP*AP*CP*AP*CP*GP*CP*AP*C)-3') _Entity.Entry_ID 25672 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name DNA_(5'-D(*AP*CP*AP*AP*AP*CP*AP*CP*GP*CP*AP*C)-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 ; ACAAACACGCAC ; _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 3609.425 _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 DA . 25672 2 2 14 DC . 25672 2 3 15 DA . 25672 2 4 16 DA . 25672 2 5 17 DA . 25672 2 6 18 DC . 25672 2 7 19 DA . 25672 2 8 20 DC . 25672 2 9 21 DG . 25672 2 10 22 DC . 25672 2 11 23 DA . 25672 2 12 24 DC . 25672 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 . DA 1 1 25672 2 . DC 2 2 25672 2 . DA 3 3 25672 2 . DA 4 4 25672 2 . DA 5 5 25672 2 . DC 6 6 25672 2 . DA 7 7 25672 2 . DC 8 8 25672 2 . DG 9 9 25672 2 . DC 10 10 25672 2 . DA 11 11 25672 2 . DC 12 12 25672 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 25672 _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(*GP*TP*GP*CP*(ABG)P*TP*GP*TP*TP*TP*GP*T)-3') . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . P53 'Codons 272-275' 25672 1 2 2 $DNA_(5'-D(*AP*CP*AP*AP*AP*CP*AP*CP*GP*CP*AP*C)-3') . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . P53 'Complement to codons 272-275' 25672 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 25672 _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(*GP*TP*GP*CP*(ABG)P*TP*GP*TP*TP*TP*GP*T)-3') . 'chemical synthesis' . . . . . . . . . . . . . . . . 25672 1 2 2 $DNA_(5'-D(*AP*CP*AP*AP*AP*CP*AP*CP*GP*CP*AP*C)-3') . 'obtained from a vendor' . . . . . . . . . . . . . . . . 25672 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_4E9 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_4E9 _Chem_comp.Entry_ID 25672 _Chem_comp.ID 4E9 _Chem_comp.Provenance PDB _Chem_comp.Name "2'-deoxy-8-[(7-oxo-7H-benzo[de]anthracen-3-yl)amino]guanosine 5'-(dihydrogen phosphate)" _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code 4E9 _Chem_comp.PDB_code 4E9 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2015-07-17 _Chem_comp.Modified_date 2015-07-17 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 4E9 _Chem_comp.Number_atoms_all 65 _Chem_comp.Number_atoms_nh 42 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C27H23N6O8P/c28-26-31-24-22(25(36)32-26)30-27(33(24)20-10-18(34)19(41-20)11-40-42(37,38)39)29-17-9-8-13-12-4-1-2-5-14(12)23(35)16-7-3-6-15(17)21(13)16/h1-9,18-20,34H,10-11H2,(H,29,30)(H2,37,38,39)(H3,28,31,32,36)/t18-,19+,20+/m0/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 yes _Chem_comp.Formula 'C27 H23 N6 O8 P' _Chem_comp.Formula_weight 590.481 _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 2N4M _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 ; InChI=1S/C27H23N6O8P/c28-26-31-24-22(25(36)32-26)30-27(33(24)20-10-18(34)19(41-20)11-40-42(37,38)39)29-17-9-8-13-12-4-1-2-5-14(12)23(35)16-7-3-6-15(17)21(13)16/h1-9,18-20,34H,10-11H2,(H,29,30)(H2,37,38,39)(H3,28,31,32,36)/t18-,19+,20+/m0/s1 ; InChI InChI 1.03 25672 4E9 JKGHGBFHLIPVJU-XUVXKRRUSA-N InChIKey InChI 1.03 25672 4E9 NC1=Nc2n([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)c(Nc4ccc5c6ccccc6C(=O)c7cccc4c57)nc2C(=O)N1 SMILES_CANONICAL CACTVS 3.385 25672 4E9 NC1=Nc2n([CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)c(Nc4ccc5c6ccccc6C(=O)c7cccc4c57)nc2C(=O)N1 SMILES CACTVS 3.385 25672 4E9 O(CC7OC(n2c1N=C(NC(c1nc2Nc4c5cccc6C(=O)c3ccccc3c(cc4)c56)=O)N)CC7O)P(O)(O)=O SMILES ACDLabs 12.01 25672 4E9 c1ccc2c(c1)-c3ccc(c4c3c(ccc4)C2=O)Nc5nc6c(n5C7CC(C(O7)COP(=O)(O)O)O)N=C(NC6=O)N SMILES 'OpenEye OEToolkits' 1.7.6 25672 4E9 c1ccc2c(c1)-c3ccc(c4c3c(ccc4)C2=O)Nc5nc6c(n5[C@H]7C[C@@H]([C@H](O7)COP(=O)(O)O)O)N=C(NC6=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 25672 4E9 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-8-[(7-oxo-7H-benzo[de]anthracen-3-yl)amino]guanosine 5'-(dihydrogen phosphate)" 'SYSTEMATIC NAME' ACDLabs 12.01 25672 4E9 ; [(2R,3S,5R)-5-[2-azanyl-6-oxidanylidene-8-[(7-oxidanylidenebenzo[a]phenalen-3-yl)amino]-1H-purin-9-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 25672 4E9 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 O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . 0.137 . -7.792 . 26.226 . -2.245 3.852 -0.909 1 . 25672 4E9 C5' C5' C5' C5' . C . . N 0 . . . 1 no no . . . . -0.623 . -6.596 . 26.364 . -1.959 3.328 0.389 2 . 25672 4E9 C4' C4' C4' C4' . C . . R 0 . . . 1 no no . . . . -0.841 . -5.883 . 25.016 . -3.023 2.296 0.769 3 . 25672 4E9 O4' O4' O4' O4' . O . . N 0 . . . 1 no no . . . . 0.406 . -5.410 . 24.514 . -2.939 1.139 -0.090 4 . 25672 4E9 C1' C1' C1' C1' . C . . R 0 . . . 1 no no . . . . 0.465 . -5.677 . 23.135 . -3.572 0.052 0.606 5 . 25672 4E9 N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . 1.889 . -5.604 . 22.674 . -2.892 -1.206 0.288 6 . 25672 4E9 C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 2.829 . -6.616 . 22.575 . -3.495 -2.403 -0.003 7 . 25672 4E9 N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 2.675 . -7.925 . 22.925 . -4.768 -2.806 -0.091 8 . 25672 4E9 C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 3.796 . -8.630 . 22.890 . -5.068 -4.049 -0.396 9 . 25672 4E9 N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 4.988 . -8.152 . 22.471 . -4.104 -4.983 -0.636 10 . 25672 4E9 C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 5.183 . -6.856 . 22.041 . -2.797 -4.649 -0.565 11 . 25672 4E9 C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 4.001 . -6.033 . 22.138 . -2.461 -3.315 -0.239 12 . 25672 4E9 N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . 3.816 . -4.665 . 21.950 . -1.289 -2.648 -0.085 13 . 25672 4E9 C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 2.594 . -4.470 . 22.342 . -1.538 -1.400 0.221 14 . 25672 4E9 C2' C2' C2' C2' . C . . N 0 . . . 1 no no . . . . -0.298 . -6.996 . 22.988 . -3.454 0.345 2.115 15 . 25672 4E9 C3' C3' C3' C3' . C . . S 0 . . . 1 no no . . . . -1.468 . -6.793 . 23.943 . -2.744 1.719 2.180 16 . 25672 4E9 O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . -2.536 . -6.195 . 23.213 . -3.325 2.544 3.193 17 . 25672 4E9 P P P P . P . . N 0 . . . 1 no no . . . . 0.774 . -8.552 . 27.497 . -1.329 4.964 -1.627 18 . 25672 4E9 OP1 OP1 OP1 OP1 . O . . N 0 . . . 1 no no . . . . -0.135 . -8.405 . 28.655 . -1.871 5.222 -3.121 19 . 25672 4E9 OP2 OP2 OP2 OP2 . O . . N 0 . . . 1 no no . . . . 1.186 . -9.907 . 27.067 . -1.394 6.337 -0.788 20 . 25672 4E9 O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 6.313 . -6.553 . 21.661 . -1.928 -5.478 -0.777 21 . 25672 4E9 N24 N24 N24 N24 . N . . N 0 . . . 1 no no . . . . 3.779 . -9.831 . 23.392 . -6.388 -4.417 -0.475 22 . 25672 4E9 N8 N8 N8 N8 . N . . N 0 . . . 1 no no . . . . 2.048 . -3.210 . 22.493 . -0.581 -0.427 0.445 23 . 25672 4E9 C10 C10 C10 C10 . C . . N 0 . . . 1 yes no . . . . 2.658 . -2.016 . 22.272 . 0.759 -0.710 0.229 24 . 25672 4E9 C11 C11 C11 C11 . C . . N 0 . . . 1 yes no . . . . 2.447 . -0.897 . 23.155 . 1.758 0.144 0.750 25 . 25672 4E9 C12 C12 C12 C12 . C . . N 0 . . . 1 yes no . . . . 1.619 . -1.002 . 24.287 . 1.419 1.286 1.489 26 . 25672 4E9 C13 C13 C13 C13 . C . . N 0 . . . 1 yes no . . . . 1.421 . 0.093 . 25.133 . 2.405 2.106 1.988 27 . 25672 4E9 C14 C14 C14 C14 . C . . N 0 . . . 1 yes no . . . . 2.044 . 1.317 . 24.869 . 3.744 1.823 1.772 28 . 25672 4E9 C15 C15 C15 C15 . C . . N 0 . . . 1 yes no . . . . 2.884 . 1.480 . 23.757 . 4.117 0.697 1.042 29 . 25672 4E9 C16 C16 C16 C16 . C . . N 0 . . . 1 no no . . . . 3.481 . 2.677 . 23.521 . 5.537 0.394 0.811 30 . 25672 4E9 O27 O27 O27 O27 . O . . N 0 . . . 1 no no . . . . 3.270 . 3.614 . 24.302 . 6.405 1.124 1.256 31 . 25672 4E9 C17 C17 C17 C17 . C . . N 0 . . . 1 yes no . . . . 4.302 . 2.874 . 22.454 . 5.894 -0.804 0.036 32 . 25672 4E9 C18 C18 C18 C18 . C . . N 0 . . . 1 yes no . . . . 4.897 . 4.135 . 22.260 . 7.233 -1.122 -0.203 33 . 25672 4E9 C19 C19 C19 C19 . C . . N 0 . . . 1 yes no . . . . 5.748 . 4.380 . 21.176 . 7.549 -2.247 -0.932 34 . 25672 4E9 C20 C20 C20 C20 . C . . N 0 . . . 1 yes no . . . . 6.011 . 3.356 . 20.264 . 6.547 -3.068 -1.431 35 . 25672 4E9 C21 C21 C21 C21 . C . . N 0 . . . 1 yes no . . . . 5.434 . 2.087 . 20.435 . 5.221 -2.771 -1.207 36 . 25672 4E9 C22 C22 C22 C22 . C . . N 0 . . . 1 yes no . . . . 4.573 . 1.807 . 21.521 . 4.877 -1.636 -0.471 37 . 25672 4E9 C23 C23 C23 C23 . C . . N 0 . . . 1 yes no . . . . 3.952 . 0.518 . 21.741 . 3.463 -1.307 -0.223 38 . 25672 4E9 C24 C24 C24 C24 . C . . N 0 . . . 1 yes no . . . . 4.130 . -0.602 . 20.908 . 2.454 -2.130 -0.723 39 . 25672 4E9 C26 C26 C26 C26 . C . . N 0 . . . 1 yes no . . . . 3.094 . 0.363 . 22.882 . 3.120 -0.159 0.520 40 . 25672 4E9 C25 C25 C25 C25 . C . . N 0 . . . 1 yes no . . . . 3.498 . -1.830 . 21.171 . 1.124 -1.834 -0.494 41 . 25672 4E9 H5' H5' H5' H5' . H . . N 0 . . . 1 no no . . . . -1.604 . -6.848 . 26.794 . -0.978 2.852 0.380 42 . 25672 4E9 H5'' H5'' H5'' H5'' . H . . N 0 . . . 0 no no . . . . -0.089 . -5.914 . 27.043 . -1.962 4.139 1.118 43 . 25672 4E9 H4' H4' H4' H4' . H . . N 0 . . . 1 no no . . . . -1.519 . -5.033 . 25.184 . -4.018 2.738 0.722 44 . 25672 4E9 H1' H1' H1' H1' . H . . N 0 . . . 1 no no . . . . -0.104 . -4.905 . 22.595 . -4.621 -0.011 0.319 45 . 25672 4E9 H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 5.772 . -8.772 . 22.473 . -4.359 -5.892 -0.859 46 . 25672 4E9 H2' H2' H2' H2' . H . . N 0 . . . 1 no no . . . . -0.646 . -7.143 . 21.955 . -4.442 0.403 2.570 47 . 25672 4E9 H2'' H2'' H2'' H2'' . H . . N 0 . . . 0 no no . . . . 0.322 . -7.852 . 23.292 . -2.851 -0.420 2.605 48 . 25672 4E9 H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . -1.767 . -7.753 . 24.390 . -1.674 1.597 2.346 49 . 25672 4E9 H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . -2.869 . -6.814 . 22.574 . -3.178 2.225 4.093 50 . 25672 4E9 H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 0.235 . -8.851 . 29.408 . -1.365 5.883 -3.614 51 . 25672 4E9 H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 1.565 . -10.372 . 27.804 . -2.284 6.707 -0.709 52 . 25672 4E9 H21 H21 H21 H21 . H . . N 0 . . . 1 no no . . . . 2.936 . -10.195 . 23.788 . -7.084 -3.763 -0.306 53 . 25672 4E9 H22 H22 H22 H22 . H . . N 0 . . . 1 no no . . . . 4.609 . -10.389 . 23.381 . -6.624 -5.331 -0.699 54 . 25672 4E9 H10 H10 H10 H10 . H . . N 0 . . . 1 no no . . . . 1.097 . -3.172 . 22.799 . -0.847 0.453 0.753 55 . 25672 4E9 H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . 1.130 . -1.940 . 24.505 . 0.380 1.524 1.667 56 . 25672 4E9 H13 H13 H13 H13 . H . . N 0 . . . 1 no no . . . . 0.782 . -0.007 . 25.998 . 2.132 2.984 2.556 57 . 25672 4E9 H14 H14 H14 H14 . H . . N 0 . . . 1 no no . . . . 1.875 . 2.152 . 25.533 . 4.503 2.479 2.172 58 . 25672 4E9 H18 H18 H18 H18 . H . . N 0 . . . 1 no no . . . . 4.693 . 4.930 . 22.962 . 8.018 -0.488 0.182 59 . 25672 4E9 H19 H19 H19 H19 . H . . N 0 . . . 1 no no . . . . 6.198 . 5.353 . 21.046 . 8.585 -2.493 -1.116 60 . 25672 4E9 H20 H20 H20 H20 . H . . N 0 . . . 1 no no . . . . 6.662 . 3.541 . 19.422 . 6.810 -3.947 -2.001 61 . 25672 4E9 H23 H23 H23 H23 . H . . N 0 . . . 1 no no . . . . 5.653 . 1.307 . 19.721 . 4.448 -3.415 -1.600 62 . 25672 4E9 H24 H24 H24 H24 . H . . N 0 . . . 1 no no . . . . 4.770 . -0.516 . 20.042 . 2.716 -3.009 -1.293 63 . 25672 4E9 H25 H25 H25 H25 . H . . N 0 . . . 1 no no . . . . 3.668 . -2.658 . 20.499 . 0.358 -2.487 -0.887 64 . 25672 4E9 OP3 OP3 OP3 OP3 . O . . N 0 . . . 1 no no . . . . . . . . . . 0.071 4.487 -1.686 65 . 25672 4E9 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 O5' C5' no N 1 . 25672 4E9 2 . SING O5' P no N 2 . 25672 4E9 3 . SING C5' C4' no N 3 . 25672 4E9 4 . SING C4' O4' no N 4 . 25672 4E9 5 . SING C4' C3' no N 5 . 25672 4E9 6 . SING O4' C1' no N 6 . 25672 4E9 7 . SING C1' N9 no N 7 . 25672 4E9 8 . SING C1' C2' no N 8 . 25672 4E9 9 . SING N9 C4 yes N 9 . 25672 4E9 10 . SING N9 C8 yes N 10 . 25672 4E9 11 . SING C4 N3 no N 11 . 25672 4E9 12 . DOUB C4 C5 yes N 12 . 25672 4E9 13 . DOUB N3 C2 no N 13 . 25672 4E9 14 . SING C2 N1 no N 14 . 25672 4E9 15 . SING C2 N24 no N 15 . 25672 4E9 16 . SING N1 C6 no N 16 . 25672 4E9 17 . SING C6 C5 no N 17 . 25672 4E9 18 . DOUB C6 O6 no N 18 . 25672 4E9 19 . SING C5 N7 yes N 19 . 25672 4E9 20 . DOUB N7 C8 yes N 20 . 25672 4E9 21 . SING C8 N8 no N 21 . 25672 4E9 22 . SING C2' C3' no N 22 . 25672 4E9 23 . SING C3' O3' no N 23 . 25672 4E9 24 . SING P OP1 no N 24 . 25672 4E9 25 . SING P OP2 no N 25 . 25672 4E9 26 . SING N8 C10 no N 26 . 25672 4E9 27 . DOUB C10 C11 yes N 27 . 25672 4E9 28 . SING C10 C25 yes N 28 . 25672 4E9 29 . SING C11 C12 yes N 29 . 25672 4E9 30 . SING C11 C26 yes N 30 . 25672 4E9 31 . DOUB C12 C13 yes N 31 . 25672 4E9 32 . SING C13 C14 yes N 32 . 25672 4E9 33 . DOUB C14 C15 yes N 33 . 25672 4E9 34 . SING C15 C16 no N 34 . 25672 4E9 35 . SING C15 C26 yes N 35 . 25672 4E9 36 . DOUB C16 O27 no N 36 . 25672 4E9 37 . SING C16 C17 no N 37 . 25672 4E9 38 . DOUB C17 C18 yes N 38 . 25672 4E9 39 . SING C17 C22 yes N 39 . 25672 4E9 40 . SING C18 C19 yes N 40 . 25672 4E9 41 . DOUB C19 C20 yes N 41 . 25672 4E9 42 . SING C20 C21 yes N 42 . 25672 4E9 43 . DOUB C21 C22 yes N 43 . 25672 4E9 44 . SING C22 C23 no N 44 . 25672 4E9 45 . SING C23 C24 yes N 45 . 25672 4E9 46 . DOUB C23 C26 yes N 46 . 25672 4E9 47 . DOUB C24 C25 yes N 47 . 25672 4E9 48 . SING C5' H5' no N 48 . 25672 4E9 49 . SING C5' H5'' no N 49 . 25672 4E9 50 . SING C4' H4' no N 50 . 25672 4E9 51 . SING C1' H1' no N 51 . 25672 4E9 52 . SING N1 H1 no N 52 . 25672 4E9 53 . SING C2' H2' no N 53 . 25672 4E9 54 . SING C2' H2'' no N 54 . 25672 4E9 55 . SING C3' H3' no N 55 . 25672 4E9 56 . SING O3' H2 no N 56 . 25672 4E9 57 . SING OP1 H3 no N 57 . 25672 4E9 58 . SING OP2 H4 no N 58 . 25672 4E9 59 . SING N24 H21 no N 59 . 25672 4E9 60 . SING N24 H22 no N 60 . 25672 4E9 61 . SING N8 H10 no N 61 . 25672 4E9 62 . SING C12 H12 no N 62 . 25672 4E9 63 . SING C13 H13 no N 63 . 25672 4E9 64 . SING C14 H14 no N 64 . 25672 4E9 65 . SING C18 H18 no N 65 . 25672 4E9 66 . SING C19 H19 no N 66 . 25672 4E9 67 . SING C20 H20 no N 67 . 25672 4E9 68 . SING C21 H23 no N 68 . 25672 4E9 69 . SING C24 H24 no N 69 . 25672 4E9 70 . SING C25 H25 no N 70 . 25672 4E9 71 . DOUB P OP3 no N 71 . 25672 4E9 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25672 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 "DNA (5'-D(*GP*TP*GP*CP*(ABG)P*TP*GP*TP*TP*TP*GP*T)-3')" 'natural abundance' . . 1 $DNA_(5'-D(*GP*TP*GP*CP*(ABG)P*TP*GP*TP*TP*TP*GP*T)-3') . . 352 . . uM . . . . 25672 1 2 "DNA (5'-D(*AP*CP*AP*AP*AP*CP*AP*CP*GP*CP*AP*C)-3')" 'natural abundance' . . 2 $DNA_(5'-D(*AP*CP*AP*AP*AP*CP*AP*CP*GP*CP*AP*C)-3') . . 352 . . uM . . . . 25672 1 3 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 25672 1 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 25672 1 5 EDTA 'natural abundance' . . . . . . 50 . . uM . . . . 25672 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 25672 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 "DNA (5'-D(*GP*TP*GP*CP*(ABG)P*TP*GP*TP*TP*TP*GP*T)-3')" 'natural abundance' . . 1 $DNA_(5'-D(*GP*TP*GP*CP*(ABG)P*TP*GP*TP*TP*TP*GP*T)-3') . . 521 . . uM . . . . 25672 2 2 "DNA (5'-D(*AP*CP*AP*AP*AP*CP*AP*CP*GP*CP*AP*C)-3')" 'natural abundance' . . 2 $DNA_(5'-D(*AP*CP*AP*AP*AP*CP*AP*CP*GP*CP*AP*C)-3') . . 521 . . uM . . . . 25672 2 3 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 25672 2 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 25672 2 5 EDTA 'natural abundance' . . . . . . 50 . . uM . . . . 25672 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 25672 _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' 110 . mM 25672 1 pH 7 . pH 25672 1 pressure 1 . atm 25672 1 temperature 298 . K 25672 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 25672 _Sample_condition_list.ID 2 _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' 110 . mM 25672 2 pH 7 . pH 25672 2 pressure 1 . atm 25672 2 temperature 288 . K 25672 2 stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 25672 _Software.ID 1 _Software.Name AMBER _Software.Version . _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' . . 25672 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25672 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 25672 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 25672 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25672 2 'data analysis' 25672 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25672 _Software.ID 3 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25672 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25672 3 processing 25672 3 stop_ save_ save_MARDIGRAS _Software.Sf_category software _Software.Sf_framecode MARDIGRAS _Software.Entry_ID 25672 _Software.ID 4 _Software.Name MARDIGRAS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Borgias, B. A. & James, T. L.' . . 25672 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Restraint calculation' 25672 4 stop_ save_ save_CORMA _Software.Sf_category software _Software.Sf_framecode CORMA _Software.Entry_ID 25672 _Software.ID 5 _Software.Name CORMA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Borgias, B. A. & James, T. L.' . . 25672 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Validation 25672 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_900_MHz _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 900_MHz _NMR_spectrometer.Entry_ID 25672 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 25672 _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 1 900_MHz Bruker Avance . 900 . . . 25672 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 25672 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $900_MHz . . . . . . . . . . . . . . . . 25672 1 2 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $900_MHz . . . . . . . . . . . . . . . . 25672 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $900_MHz . . . . . . . . . . . . . . . . 25672 1 4 '2D 1H-1H COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $900_MHz . . . . . . . . . . . . . . . . 25672 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 25672 _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 water protons . . . . ppm 4.868 internal indirect 1 . . . temperature . 25672 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 25672 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 3 '2D 1H-1H NOESY' . . . 25672 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $SPARKY . . 25672 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 DG H1' H 1 6.043 . . 1 1 . . A 1 DG H1' . 25672 1 2 . 1 1 1 1 DG H2' H 1 2.705 . . 1 1 . . A 1 DG H2' . 25672 1 3 . 1 1 1 1 DG H2'' H 1 2.831 . . 1 1 . . A 1 DG H2'' . 25672 1 4 . 1 1 1 1 DG H3' H 1 4.836 . . 1 1 . . A 1 DG H3' . 25672 1 5 . 1 1 1 1 DG H4' H 1 4.249 . . 1 1 . . A 1 DG H4' . 25672 1 6 . 1 1 1 1 DG H8 H 1 7.999 . . 1 1 . . A 1 DG H8 . 25672 1 7 . 1 1 2 2 DT H1' H 1 6.013 . . 1 1 . . A 2 DT H1' . 25672 1 8 . 1 1 2 2 DT H2' H 1 2.241 . . 1 1 . . A 2 DT H2' . 25672 1 9 . 1 1 2 2 DT H2'' H 1 2.615 . . 1 1 . . A 2 DT H2'' . 25672 1 10 . 1 1 2 2 DT H3' H 1 4.954 . . 1 1 . . A 2 DT H3' . 25672 1 11 . 1 1 2 2 DT H4' H 1 4.178 . . 1 1 . . A 2 DT H4' . 25672 1 12 . 1 1 2 2 DT H6 H 1 7.423 . . 1 1 . . A 2 DT H6 . 25672 1 13 . 1 1 2 2 DT H71 H 1 1.411 . . 1 1 . . A 2 DT H7 . 25672 1 14 . 1 1 2 2 DT H72 H 1 1.411 . . 1 1 . . A 2 DT H7 . 25672 1 15 . 1 1 2 2 DT H73 H 1 1.411 . . 1 1 . . A 2 DT H7 . 25672 1 16 . 1 1 3 3 DG H1' H 1 5.924 . . 1 1 . . A 3 DG H1' . 25672 1 17 . 1 1 3 3 DG H2' H 1 2.582 . . 1 1 . . A 3 DG H2' . 25672 1 18 . 1 1 3 3 DG H2'' H 1 2.693 . . 1 1 . . A 3 DG H2'' . 25672 1 19 . 1 1 3 3 DG H3' H 1 5.005 . . 1 1 . . A 3 DG H3' . 25672 1 20 . 1 1 3 3 DG H4' H 1 4.369 . . 1 1 . . A 3 DG H4' . 25672 1 21 . 1 1 3 3 DG H8 H 1 7.878 . . 1 1 . . A 3 DG H8 . 25672 1 22 . 1 1 4 4 DC H1' H 1 5.619 . . 1 1 . . A 4 DC H1' . 25672 1 23 . 1 1 4 4 DC H2' H 1 0.835 . . 1 1 . . A 4 DC H2' . 25672 1 24 . 1 1 4 4 DC H2'' H 1 2.059 . . 1 1 . . A 4 DC H2'' . 25672 1 25 . 1 1 4 4 DC H3' H 1 4.259 . . 1 1 . . A 4 DC H3' . 25672 1 26 . 1 1 4 4 DC H4' H 1 3.657 . . 1 1 . . A 4 DC H4' . 25672 1 27 . 1 1 4 4 DC H5 H 1 5.304 . . 1 1 . . A 4 DC H5 . 25672 1 28 . 1 1 4 4 DC H5' H 1 4.119 . . 6 1 . . A 4 DC H5' . 25672 1 29 . 1 1 4 4 DC H5'' H 1 4.227 . . 6 1 . . A 4 DC H5'' . 25672 1 30 . 1 1 4 4 DC H6 H 1 6.996 . . 1 1 . . A 4 DC H6 . 25672 1 31 . 1 1 5 5 4E9 H1' H 1 5.918 . . 1 1 . . A 5 4E9 H1' . 25672 1 32 . 1 1 5 5 4E9 H12 H 1 7.954 . . 1 1 . . A 5 4E9 H12 . 25672 1 33 . 1 1 5 5 4E9 H13 H 1 7.611 . . 1 1 . . A 5 4E9 H13 . 25672 1 34 . 1 1 5 5 4E9 H14 H 1 8.263 . . 1 1 . . A 5 4E9 H14 . 25672 1 35 . 1 1 5 5 4E9 H18 H 1 7.427 . . 1 1 . . A 5 4E9 H18 . 25672 1 36 . 1 1 5 5 4E9 H19 H 1 6.644 . . 1 1 . . A 5 4E9 H19 . 25672 1 37 . 1 1 5 5 4E9 H2' H 1 3.497 . . 1 1 . . A 5 4E9 H2' . 25672 1 38 . 1 1 5 5 4E9 H2'' H 1 2.680 . . 1 1 . . A 5 4E9 H2'' . 25672 1 39 . 1 1 5 5 4E9 H20 H 1 7.202 . . 1 1 . . A 5 4E9 H20 . 25672 1 40 . 1 1 5 5 4E9 H23 H 1 7.782 . . 1 1 . . A 5 4E9 H23 . 25672 1 41 . 1 1 5 5 4E9 H24 H 1 8.043 . . 1 1 . . A 5 4E9 H24 . 25672 1 42 . 1 1 5 5 4E9 H25 H 1 8.249 . . 1 1 . . A 5 4E9 H25 . 25672 1 43 . 1 1 5 5 4E9 H3' H 1 5.114 . . 1 1 . . A 5 4E9 H3' . 25672 1 44 . 1 1 5 5 4E9 H4' H 1 4.422 . . 1 1 . . A 5 4E9 H4' . 25672 1 45 . 1 1 6 6 DT H1' H 1 5.569 . . 1 1 . . A 6 DT H1' . 25672 1 46 . 1 1 6 6 DT H2' H 1 2.250 . . 1 1 . . A 6 DT H2' . 25672 1 47 . 1 1 6 6 DT H2'' H 1 2.483 . . 1 1 . . A 6 DT H2'' . 25672 1 48 . 1 1 6 6 DT H3' H 1 4.922 . . 1 1 . . A 6 DT H3' . 25672 1 49 . 1 1 6 6 DT H4' H 1 4.330 . . 1 1 . . A 6 DT H4' . 25672 1 50 . 1 1 6 6 DT H6 H 1 7.442 . . 1 1 . . A 6 DT H6 . 25672 1 51 . 1 1 6 6 DT H71 H 1 1.389 . . 1 1 . . A 6 DT H7 . 25672 1 52 . 1 1 6 6 DT H72 H 1 1.389 . . 1 1 . . A 6 DT H7 . 25672 1 53 . 1 1 6 6 DT H73 H 1 1.389 . . 1 1 . . A 6 DT H7 . 25672 1 54 . 1 1 7 7 DG H1' H 1 5.999 . . 1 1 . . A 7 DG H1' . 25672 1 55 . 1 1 7 7 DG H2' H 1 2.643 . . 1 1 . . A 7 DG H2' . 25672 1 56 . 1 1 7 7 DG H2'' H 1 2.817 . . 1 1 . . A 7 DG H2'' . 25672 1 57 . 1 1 7 7 DG H3' H 1 4.993 . . 1 1 . . A 7 DG H3' . 25672 1 58 . 1 1 7 7 DG H4' H 1 4.440 . . 1 1 . . A 7 DG H4' . 25672 1 59 . 1 1 7 7 DG H8 H 1 7.851 . . 1 1 . . A 7 DG H8 . 25672 1 60 . 1 1 8 8 DT H1' H 1 6.024 . . 1 1 . . A 8 DT H1' . 25672 1 61 . 1 1 8 8 DT H2' H 1 2.140 . . 1 1 . . A 8 DT H2' . 25672 1 62 . 1 1 8 8 DT H2'' H 1 2.584 . . 1 1 . . A 8 DT H2'' . 25672 1 63 . 1 1 8 8 DT H3' H 1 4.881 . . 1 1 . . A 8 DT H3' . 25672 1 64 . 1 1 8 8 DT H4' H 1 4.283 . . 1 1 . . A 8 DT H4' . 25672 1 65 . 1 1 8 8 DT H6 H 1 7.258 . . 1 1 . . A 8 DT H6 . 25672 1 66 . 1 1 8 8 DT H71 H 1 1.328 . . 1 1 . . A 8 DT H7 . 25672 1 67 . 1 1 8 8 DT H72 H 1 1.328 . . 1 1 . . A 8 DT H7 . 25672 1 68 . 1 1 8 8 DT H73 H 1 1.328 . . 1 1 . . A 8 DT H7 . 25672 1 69 . 1 1 9 9 DT H1' H 1 6.106 . . 1 1 . . A 9 DT H1' . 25672 1 70 . 1 1 9 9 DT H2' H 1 2.156 . . 1 1 . . A 9 DT H2' . 25672 1 71 . 1 1 9 9 DT H2'' H 1 2.600 . . 1 1 . . A 9 DT H2'' . 25672 1 72 . 1 1 9 9 DT H3' H 1 4.908 . . 1 1 . . A 9 DT H3' . 25672 1 73 . 1 1 9 9 DT H4' H 1 4.164 . . 1 1 . . A 9 DT H4' . 25672 1 74 . 1 1 9 9 DT H6 H 1 7.461 . . 1 1 . . A 9 DT H6 . 25672 1 75 . 1 1 9 9 DT H71 H 1 1.600 . . 1 1 . . A 9 DT H7 . 25672 1 76 . 1 1 9 9 DT H72 H 1 1.600 . . 1 1 . . A 9 DT H7 . 25672 1 77 . 1 1 9 9 DT H73 H 1 1.600 . . 1 1 . . A 9 DT H7 . 25672 1 78 . 1 1 10 10 DT H1' H 1 5.837 . . 1 1 . . A 10 DT H1' . 25672 1 79 . 1 1 10 10 DT H2' H 1 1.995 . . 1 1 . . A 10 DT H2' . 25672 1 80 . 1 1 10 10 DT H2'' H 1 2.386 . . 1 1 . . A 10 DT H2'' . 25672 1 81 . 1 1 10 10 DT H3' H 1 4.917 . . 1 1 . . A 10 DT H3' . 25672 1 82 . 1 1 10 10 DT H4' H 1 4.115 . . 1 1 . . A 10 DT H4' . 25672 1 83 . 1 1 10 10 DT H6 H 1 7.317 . . 1 1 . . A 10 DT H6 . 25672 1 84 . 1 1 10 10 DT H71 H 1 1.709 . . 1 1 . . A 10 DT H7 . 25672 1 85 . 1 1 10 10 DT H72 H 1 1.709 . . 1 1 . . A 10 DT H7 . 25672 1 86 . 1 1 10 10 DT H73 H 1 1.709 . . 1 1 . . A 10 DT H7 . 25672 1 87 . 1 1 11 11 DG H1' H 1 6.062 . . 1 1 . . A 11 DG H1' . 25672 1 88 . 1 1 11 11 DG H2' H 1 2.718 . . 1 1 . . A 11 DG H2' . 25672 1 89 . 1 1 11 11 DG H2'' H 1 2.733 . . 1 1 . . A 11 DG H2'' . 25672 1 90 . 1 1 11 11 DG H3' H 1 5.010 . . 1 1 . . A 11 DG H3' . 25672 1 91 . 1 1 11 11 DG H4' H 1 4.138 . . 6 1 . . A 11 DG H4' . 25672 1 92 . 1 1 11 11 DG H8 H 1 7.991 . . 1 1 . . A 11 DG H8 . 25672 1 93 . 1 1 12 12 DT H1' H 1 6.262 . . 1 1 . . A 12 DT H1' . 25672 1 94 . 1 1 12 12 DT H2' H 1 2.255 . . 6 1 . . A 12 DT H2' . 25672 1 95 . 1 1 12 12 DT H2'' H 1 2.260 . . 6 1 . . A 12 DT H2'' . 25672 1 96 . 1 1 12 12 DT H3' H 1 4.557 . . 1 1 . . A 12 DT H3' . 25672 1 97 . 1 1 12 12 DT H4' H 1 4.097 . . 1 1 . . A 12 DT H4' . 25672 1 98 . 1 1 12 12 DT H6 H 1 7.443 . . 1 1 . . A 12 DT H6 . 25672 1 99 . 1 1 12 12 DT H71 H 1 1.627 . . 1 1 . . A 12 DT H7 . 25672 1 100 . 1 1 12 12 DT H72 H 1 1.627 . . 1 1 . . A 12 DT H7 . 25672 1 101 . 1 1 12 12 DT H73 H 1 1.627 . . 1 1 . . A 12 DT H7 . 25672 1 102 . 2 2 1 1 DA H1' H 1 6.191 . . 1 1 . . . 13 A H1' . 25672 1 103 . 2 2 1 1 DA H2 H 1 7.991 . . 1 1 . . . 13 A H2 . 25672 1 104 . 2 2 1 1 DA H2' H 1 2.609 . . 1 1 . . . 13 A H2' . 25672 1 105 . 2 2 1 1 DA H2'' H 1 2.771 . . 1 1 . . . 13 A H2'' . 25672 1 106 . 2 2 1 1 DA H3' H 1 4.835 . . 1 1 . . . 13 A H3' . 25672 1 107 . 2 2 1 1 DA H4' H 1 4.246 . . 1 1 . . . 13 A H4' . 25672 1 108 . 2 2 1 1 DA H8 H 1 8.208 . . 1 1 . . . 13 A H8 . 25672 1 109 . 2 2 2 2 DC H1' H 1 5.120 . . 1 1 . . . 14 C H1' . 25672 1 110 . 2 2 2 2 DC H2' H 1 2.014 . . 1 1 . . . 14 C H2' . 25672 1 111 . 2 2 2 2 DC H2'' H 1 2.228 . . 1 1 . . . 14 C H2'' . 25672 1 112 . 2 2 2 2 DC H3' H 1 4.789 . . 1 1 . . . 14 C H3' . 25672 1 113 . 2 2 2 2 DC H4' H 1 4.143 . . 1 1 . . . 14 C H4' . 25672 1 114 . 2 2 2 2 DC H5 H 1 5.469 . . 1 1 . . . 14 C H5 . 25672 1 115 . 2 2 2 2 DC H6 H 1 7.410 . . 1 1 . . . 14 C H6 . 25672 1 116 . 2 2 3 3 DA H1' H 1 5.757 . . 1 1 . . . 15 A H1' . 25672 1 117 . 2 2 3 3 DA H2 H 1 7.267 . . 1 1 . . . 15 A H2 . 25672 1 118 . 2 2 3 3 DA H2' H 1 2.737 . . 1 1 . . . 15 A H2' . 25672 1 119 . 2 2 3 3 DA H2'' H 1 2.835 . . 1 1 . . . 15 A H2'' . 25672 1 120 . 2 2 3 3 DA H3' H 1 5.044 . . 1 1 . . . 15 A H3' . 25672 1 121 . 2 2 3 3 DA H4' H 1 4.116 . . 6 1 . . . 15 A H4' . 25672 1 122 . 2 2 3 3 DA H8 H 1 8.213 . . 1 1 . . . 15 A H8 . 25672 1 123 . 2 2 4 4 DA H1' H 1 5.845 . . 1 1 . . . 16 A H1' . 25672 1 124 . 2 2 4 4 DA H2 H 1 7.129 . . 1 1 . . . 16 A H2 . 25672 1 125 . 2 2 4 4 DA H2' H 1 2.624 . . 1 1 . . . 16 A H2' . 25672 1 126 . 2 2 4 4 DA H2'' H 1 2.832 . . 1 1 . . . 16 A H2'' . 25672 1 127 . 2 2 4 4 DA H3' H 1 5.050 . . 1 1 . . . 16 A H3' . 25672 1 128 . 2 2 4 4 DA H4' H 1 4.439 . . 1 1 . . . 16 A H4' . 25672 1 129 . 2 2 4 4 DA H8 H 1 8.013 . . 1 1 . . . 16 A H8 . 25672 1 130 . 2 2 5 5 DA H1' H 1 5.973 . . 1 1 . . . 17 A H1' . 25672 1 131 . 2 2 5 5 DA H2 H 1 7.486 . . 1 1 . . . 17 A H2 . 25672 1 132 . 2 2 5 5 DA H2' H 1 2.451 . . 1 1 . . . 17 A H2' . 25672 1 133 . 2 2 5 5 DA H2'' H 1 2.751 . . 1 1 . . . 17 A H2'' . 25672 1 134 . 2 2 5 5 DA H3' H 1 4.975 . . 1 1 . . . 17 A H3' . 25672 1 135 . 2 2 5 5 DA H4' H 1 4.413 . . 1 1 . . . 17 A H4' . 25672 1 136 . 2 2 5 5 DA H8 H 1 7.998 . . 1 1 . . . 17 A H8 . 25672 1 137 . 2 2 6 6 DC H1' H 1 5.342 . . 1 1 . . . 18 C H1' . 25672 1 138 . 2 2 6 6 DC H2' H 1 1.566 . . 1 1 . . . 18 C H2' . 25672 1 139 . 2 2 6 6 DC H2'' H 1 2.007 . . 1 1 . . . 18 C H2'' . 25672 1 140 . 2 2 6 6 DC H3' H 1 4.703 . . 1 1 . . . 18 C H3' . 25672 1 141 . 2 2 6 6 DC H4' H 1 4.049 . . 1 1 . . . 18 C H4' . 25672 1 142 . 2 2 6 6 DC H5 H 1 5.009 . . 1 1 . . . 18 C H5 . 25672 1 143 . 2 2 6 6 DC H6 H 1 6.958 . . 1 1 . . . 18 C H6 . 25672 1 144 . 2 2 7 7 DA H1' H 1 5.846 . . 1 1 . . . 19 A H1' . 25672 1 145 . 2 2 7 7 DA H2 H 1 6.981 . . 1 1 . . . 19 A H2 . 25672 1 146 . 2 2 7 7 DA H2' H 1 2.113 . . 1 1 . . . 19 A H2' . 25672 1 147 . 2 2 7 7 DA H2'' H 1 2.347 . . 1 1 . . . 19 A H2'' . 25672 1 148 . 2 2 7 7 DA H3' H 1 4.925 . . 1 1 . . . 19 A H3' . 25672 1 149 . 2 2 7 7 DA H8 H 1 7.323 . . 1 1 . . . 19 A H8 . 25672 1 150 . 2 2 8 8 DC H1' H 1 6.602 . . 1 1 . . . 20 C H1' . 25672 1 151 . 2 2 8 8 DC H2' H 1 2.447 . . 1 1 . . . 20 C H2' . 25672 1 152 . 2 2 8 8 DC H2'' H 1 2.593 . . 1 1 . . . 20 C H2'' . 25672 1 153 . 2 2 8 8 DC H3' H 1 5.098 . . 1 1 . . . 20 C H3' . 25672 1 154 . 2 2 8 8 DC H4' H 1 4.084 . . 1 1 . . . 20 C H4' . 25672 1 155 . 2 2 8 8 DC H5 H 1 6.263 . . 1 1 . . . 20 C H5 . 25672 1 156 . 2 2 8 8 DC H5' H 1 4.256 . . 1 1 . . . 20 C H5' . 25672 1 157 . 2 2 8 8 DC H5'' H 1 4.349 . . 1 1 . . . 20 C H5'' . 25672 1 158 . 2 2 8 8 DC H6 H 1 8.069 . . 1 1 . . . 20 C H6 . 25672 1 159 . 2 2 9 9 DG H1' H 1 5.580 . . 1 1 . . . 21 G H1' . 25672 1 160 . 2 2 9 9 DG H2' H 1 2.394 . . 1 1 . . . 21 G H2' . 25672 1 161 . 2 2 9 9 DG H2'' H 1 2.497 . . 1 1 . . . 21 G H2'' . 25672 1 162 . 2 2 9 9 DG H3' H 1 4.574 . . 1 1 . . . 21 G H3' . 25672 1 163 . 2 2 9 9 DG H8 H 1 7.352 . . 1 1 . . . 21 G H8 . 25672 1 164 . 2 2 10 10 DC H1' H 1 5.504 . . 1 1 . . . 22 C H1' . 25672 1 165 . 2 2 10 10 DC H2' H 1 2.019 . . 1 1 . . . 22 C H2' . 25672 1 166 . 2 2 10 10 DC H2'' H 1 2.344 . . 1 1 . . . 22 C H2'' . 25672 1 167 . 2 2 10 10 DC H3' H 1 4.735 . . 1 1 . . . 22 C H3' . 25672 1 168 . 2 2 10 10 DC H4' H 1 4.115 . . 6 1 . . . 22 C H4' . 25672 1 169 . 2 2 10 10 DC H5 H 1 5.157 . . 1 1 . . . 22 C H5 . 25672 1 170 . 2 2 10 10 DC H6 H 1 7.352 . . 1 1 . . . 22 C H6 . 25672 1 171 . 2 2 11 11 DA H1' H 1 6.222 . . 1 1 . . . 23 A H1' . 25672 1 172 . 2 2 11 11 DA H2 H 1 7.855 . . 1 1 . . . 23 A H2 . 25672 1 173 . 2 2 11 11 DA H2' H 1 2.610 . . 1 1 . . . 23 A H2' . 25672 1 174 . 2 2 11 11 DA H2'' H 1 2.840 . . 1 1 . . . 23 A H2'' . 25672 1 175 . 2 2 11 11 DA H3' H 1 4.963 . . 1 1 . . . 23 A H3' . 25672 1 176 . 2 2 11 11 DA H4' H 1 4.353 . . 1 1 . . . 23 A H4' . 25672 1 177 . 2 2 11 11 DA H8 H 1 8.213 . . 1 1 . . . 23 A H8 . 25672 1 178 . 2 2 12 12 DC H1' H 1 6.093 . . 1 1 . . . 24 C H1' . 25672 1 179 . 2 2 12 12 DC H2' H 1 2.088 . . 1 1 . . . 24 C H2' . 25672 1 180 . 2 2 12 12 DC H2'' H 1 2.124 . . 1 1 . . . 24 C H2'' . 25672 1 181 . 2 2 12 12 DC H3' H 1 4.471 . . 1 1 . . . 24 C H3' . 25672 1 182 . 2 2 12 12 DC H4' H 1 4.006 . . 6 1 . . . 24 C H4' . 25672 1 183 . 2 2 12 12 DC H5 H 1 5.373 . . 1 1 . . . 24 C H5 . 25672 1 184 . 2 2 12 12 DC H6 H 1 7.374 . . 1 1 . . . 24 C H6 . 25672 1 stop_ save_