data_36229 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36229 _Entry.Title ; The structure of OBA3-OTA complex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-01-03 _Entry.Accession_date 2020-01-14 _Entry.Last_release_date 2020-01-14 _Entry.Original_release_date 2020-01-14 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.0.16 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 36229 stop_ 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 G. Xu G. H. . . 36229 2 C. Li C. G. . . 36229 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 36229 hairpin . 36229 'triple helix' . 36229 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36229 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 185 36229 'distance constraints' 404 36229 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 . . 2025-10-11 . original BMRB . 36229 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6J2W . 36229 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36229 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 31062016 _Citation.DOI 10.1093/nar/gkz336 _Citation.Full_citation . _Citation.Title ; Structure-guided post-SELEX optimization of an ochratoxin A aptamer. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic acids research' _Citation.Journal_volume 47 _Citation.Journal_issue 11 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0305-1048 _Citation.Journal_CSD 0353 _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 5963 _Citation.Page_last 5972 _Citation.Year 2019 _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 Guohua Xu G. . . . 36229 1 2 Jiajing Zhao J. . . . 36229 1 3 Na Liu N. . . . 36229 1 4 Minghui Yang M. . . . 36229 1 5 Qiang Zhao Q. . . . 36229 1 6 Conggang Li C. . . . 36229 1 7 Maili Liu M. . . . 36229 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36229 _Assembly.ID 1 _Assembly.Name 'OBA3-OTA complex' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass 6316.610 _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 entity_1 1 $entity_1 A A yes . . . . . . 36229 1 2 entity_B2U 2 $entity_B2U B A yes . . . . . . 36229 1 stop_ loop_ _Chem_comp_assembly.Assembly_chem_comp_ID _Chem_comp_assembly.Entity_assembly_ID _Chem_comp_assembly.Entity_ID _Chem_comp_assembly.Comp_index_ID _Chem_comp_assembly.Comp_ID _Chem_comp_assembly.Seq_ID _Chem_comp_assembly.Auth_entity_assembly_ID _Chem_comp_assembly.Auth_asym_ID _Chem_comp_assembly.Auth_seq_ID _Chem_comp_assembly.Auth_comp_ID _Chem_comp_assembly.Auth_variant_ID _Chem_comp_assembly.Sequence_linking _Chem_comp_assembly.Cis_residue _Chem_comp_assembly.NEF_index _Chem_comp_assembly.Entry_ID _Chem_comp_assembly.Assembly_ID . 1 1 1 DC 1 . A 1 DC . start . . 36229 1 . 1 1 10 DG 10 . A 10 DG . middle . . 36229 1 . 1 1 11 DC 11 . A 11 DC . middle . . 36229 1 . 1 1 12 DG 12 . A 12 DG . middle . . 36229 1 . 1 1 13 DG 13 . A 13 DG . middle . . 36229 1 . 1 1 14 DG 14 . A 14 DG . middle . . 36229 1 . 1 1 15 DT 15 . A 15 DT . middle . . 36229 1 . 1 1 16 DC 16 . A 16 DC . middle . . 36229 1 . 1 1 17 DC 17 . A 17 DC . middle . . 36229 1 . 1 1 18 DC 18 . A 18 DC . middle . . 36229 1 . 1 1 19 DG 19 . A 19 DG . end . . 36229 1 . 1 1 2 DG 2 . A 2 DG . middle . . 36229 1 . 1 1 3 DG 3 . A 3 DG . middle . . 36229 1 . 1 1 4 DG 4 . A 4 DG . middle . . 36229 1 . 1 1 5 DG 5 . A 5 DG . middle . . 36229 1 . 1 1 6 DC 6 . A 6 DC . middle . . 36229 1 . 1 1 7 DG 7 . A 7 DG . middle . . 36229 1 . 1 1 8 DA 8 . A 8 DA . middle . . 36229 1 . 1 1 9 DA 9 . A 9 DA . middle . . 36229 1 . 2 2 1 B2U 1 . A 101 B2U . . . . 36229 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36229 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name "DNA (5'-D(*CP*GP*GP*GP*GP*CP*GP*AP*AP*GP*CP*GP*GP*GP*TP*CP*CP*CP*G)-3')" _Entity.Type polymer _Entity.Polymer_common_type DNA _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 ; CGGGGCGAAGCGGGTCCCG ; _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 19 _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 5912.797 _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 1 DC . 36229 1 2 2 DG . 36229 1 3 3 DG . 36229 1 4 4 DG . 36229 1 5 5 DG . 36229 1 6 6 DC . 36229 1 7 7 DG . 36229 1 8 8 DA . 36229 1 9 9 DA . 36229 1 10 10 DG . 36229 1 11 11 DC . 36229 1 12 12 DG . 36229 1 13 13 DG . 36229 1 14 14 DG . 36229 1 15 15 DT . 36229 1 16 16 DC . 36229 1 17 17 DC . 36229 1 18 18 DC . 36229 1 19 19 DG . 36229 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . DC 1 1 36229 1 . DG 2 2 36229 1 . DG 3 3 36229 1 . DG 4 4 36229 1 . DG 5 5 36229 1 . DC 6 6 36229 1 . DG 7 7 36229 1 . DA 8 8 36229 1 . DA 9 9 36229 1 . DG 10 10 36229 1 . DC 11 11 36229 1 . DG 12 12 36229 1 . DG 13 13 36229 1 . DG 14 14 36229 1 . DT 15 15 36229 1 . DC 16 16 36229 1 . DC 17 17 36229 1 . DC 18 18 36229 1 . DG 19 19 36229 1 stop_ save_ save_entity_B2U _Entity.Sf_category entity _Entity.Sf_framecode entity_B2U _Entity.Entry_ID 36229 _Entity.ID 2 _Entity.BMRB_code B2U _Entity.Name N-[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carbonyl]-D-phenylalanine _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID B2U _Entity.Nonpolymer_comp_label $chem_comp_B2U _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _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 403.813 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 101 B2U $chem_comp_B2U 36229 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 36229 _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 . 32630 'no natural source' . 'synthetic construct' . . . . . synthetic construct . . . . . . . . . . . . . 36229 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 36229 _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' unidentified . . . . . . . . . . . . . . . 36229 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_B2U _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_B2U _Chem_comp.Entry_ID 36229 _Chem_comp.ID B2U _Chem_comp.Provenance PDB _Chem_comp.Name N-[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carbonyl]-D-phenylalanine _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code B2U _Chem_comp.PDB_code B2U _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 . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code B2U _Chem_comp.Number_atoms_all 46 _Chem_comp.Number_atoms_nh 28 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/t10-,15-/m1/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 . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C20 H18 Cl N O6' _Chem_comp.Formula_weight 403.813 _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 6J2W _Chem_comp.Processing_site PDBJ _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 CC1Cc2c(cc(c(c2C(=O)O1)O)C(=O)NC(Cc3ccccc3)C(=O)O)Cl SMILES 'OpenEye OEToolkits' 2.0.6 36229 B2U C[C@@H]1Cc2c(Cl)cc(c(O)c2C(=O)O1)C(=O)N[C@H](Cc3ccccc3)C(O)=O SMILES_CANONICAL CACTVS 3.385 36229 B2U C[C@@H]1Cc2c(cc(c(c2C(=O)O1)O)C(=O)N[C@H](Cc3ccccc3)C(=O)O)Cl SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.6 36229 B2U C[CH]1Cc2c(Cl)cc(c(O)c2C(=O)O1)C(=O)N[CH](Cc3ccccc3)C(O)=O SMILES CACTVS 3.385 36229 B2U ; InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/t10-,15-/m1/s1 ; InChI InChI 1.03 36229 B2U RWQKHEORZBHNRI-MEBBXXQBSA-N InChIKey InChI 1.03 36229 B2U c1ccccc1CC(C(O)=O)NC(=O)c3cc(Cl)c2CC(C)OC(c2c3O)=O SMILES ACDLabs 12.01 36229 B2U 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~{R})-2-[[(3~{R})-5-chloranyl-3-methyl-8-oxidanyl-1-oxidanylidene-3,4-dihydroisochromen-7-yl]carbonylamino]-3-phenyl-propanoic acid ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.6 36229 B2U N-[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carbonyl]-D-phenylalanine 'SYSTEMATIC NAME' ACDLabs 12.01 36229 B2U 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 CD1 CD1 CD1 C1 . C . . N 0 . . . 1 Y N . . . . -6.591 . -3.511 . 13.794 . -3.372 -2.180 -0.062 1 . 36229 B2U CE1 CE1 CE1 C2 . C . . N 0 . . . 1 Y N . . . . -7.702 . -4.172 . 14.303 . -3.257 -3.244 0.813 2 . 36229 B2U CZ CZ CZ C3 . C . . N 0 . . . 1 Y N . . . . -8.964 . -3.600 . 14.191 . -3.998 -3.262 1.980 3 . 36229 B2U CE2 CE2 CE2 C4 . C . . N 0 . . . 1 Y N . . . . -9.115 . -2.367 . 13.568 . -4.854 -2.216 2.272 4 . 36229 B2U CD2 CD2 CD2 C5 . C . . N 0 . . . 1 Y N . . . . -8.003 . -1.704 . 13.059 . -4.968 -1.152 1.398 5 . 36229 B2U CG CG CG C6 . C . . N 0 . . . 1 Y N . . . . -6.742 . -2.276 . 13.173 . -4.223 -1.131 0.234 6 . 36229 B2U CB CB CB C7 . C . . N 0 . . . 1 N N . . . . -5.629 . -1.610 . 12.671 . -4.347 0.030 -0.720 7 . 36229 B2U CA CA CA C8 . C . . R 0 . . . 1 N N . . . . -5.432 . -1.984 . 11.200 . -3.326 1.107 -0.349 8 . 36229 B2U C C C C9 . C . . N 0 . . . 1 N N . . . . -4.632 . -3.287 . 11.110 . -3.532 2.317 -1.223 9 . 36229 B2U O O O O1 . O . . N 0 . . . 1 N N . . . . -3.560 . -3.338 . 11.751 . -4.708 2.965 -1.206 10 . 36229 B2U OXT OXT OXT O2 . O . . N 0 . . . 1 N N . . . . -5.103 . -4.194 . 10.391 . -2.639 2.704 -1.939 11 . 36229 B2U N N N N1 . N . . N 0 . . . 1 N N . . . . -4.700 . -0.911 . 10.513 . -1.972 0.585 -0.548 12 . 36229 B2U CAN CAN CAN C10 . C . . N 0 . . . 1 N N . . . . -4.192 . -1.088 . 9.286 . -0.941 1.103 0.148 13 . 36229 B2U OAX OAX OAX O3 . O . . N 0 . . . 1 N N . . . . -4.613 . -1.915 . 8.480 . -1.135 2.004 0.942 14 . 36229 B2U CAA CAA CAA C11 . C . . N 0 . . . 1 Y N . . . . -3.131 . -0.249 . 8.962 . 0.423 0.578 -0.053 15 . 36229 B2U CAB CAB CAB C12 . C . . N 0 . . . 1 Y N . . . . -1.971 . -0.264 . 9.727 . 0.650 -0.456 -0.963 16 . 36229 B2U CAC CAC CAC C13 . C . . N 0 . . . 1 Y N . . . . -0.863 . 0.471 . 9.323 . 1.926 -0.950 -1.156 17 . 36229 B2U CLA CLA CLA CL1 . CL . . N 0 . . . 0 N N . . . . 0.598 . 0.393 . 10.236 . 2.188 -2.235 -2.294 18 . 36229 B2U CAD CAD CAD C14 . C . . N 0 . . . 1 Y N . . . . -0.929 . 1.266 . 8.185 . 2.995 -0.429 -0.451 19 . 36229 B2U CAG CAG CAG C15 . C . . N 0 . . . 1 N N . . . . 0.144 . 2.091 . 7.868 . 4.380 -0.977 -0.681 20 . 36229 B2U CAH CAH CAH C16 . C . . R 0 . . . 1 N N . . . . -0.250 . 3.054 . 6.760 . 5.280 -0.661 0.513 21 . 36229 B2U CAL CAL CAL C17 . C . . N 0 . . . 1 N N . . . . 1.002 . 3.745 . 6.214 . 6.731 -0.997 0.162 22 . 36229 B2U OAI OAI OAI O4 . O . . N 0 . . . 1 N N . . . . -0.892 . 2.323 . 5.707 . 5.173 0.756 0.835 23 . 36229 B2U CAJ CAJ CAJ C18 . C . . N 0 . . . 1 N N . . . . -2.097 . 1.877 . 6.151 . 3.932 1.153 1.219 24 . 36229 B2U OAK OAK OAK O5 . O . . N 0 . . . 1 N N . . . . -3.148 . 2.001 . 5.523 . 3.772 1.926 2.143 25 . 36229 B2U CAE CAE CAE C19 . C . . N 0 . . . 1 Y N . . . . -2.078 . 1.252 . 7.392 . 2.785 0.604 0.465 26 . 36229 B2U CAF CAF CAF C20 . C . . N 0 . . . 1 Y N . . . . -3.175 . 0.500 . 7.795 . 1.500 1.118 0.665 27 . 36229 B2U OBB OBB OBB O6 . O . . N 0 . . . 1 N N . . . . -3.882 . -0.072 . 6.784 . 1.296 2.125 1.547 28 . 36229 B2U HD1 HD1 HD1 H1 . H . . N 0 . . . 1 N N . . . . -5.611 . -3.956 . 13.881 . -2.793 -2.165 -0.973 29 . 36229 B2U HE1 HE1 HE1 H2 . H . . N 0 . . . 1 N N . . . . -7.585 . -5.131 . 14.786 . -2.589 -4.061 0.585 30 . 36229 B2U HZ HZ HZ H3 . H . . N 0 . . . 1 N N . . . . -9.827 . -4.114 . 14.588 . -3.909 -4.094 2.663 31 . 36229 B2U HE2 HE2 HE2 H4 . H . . N 0 . . . 1 N N . . . . -10.096 . -1.923 . 13.479 . -5.433 -2.231 3.184 32 . 36229 B2U HD2 HD2 HD2 H5 . H . . N 0 . . . 1 N N . . . . -8.120 . -0.745 . 12.576 . -5.633 -0.333 1.628 33 . 36229 B2U HB1 HB1 HB1 H6 . H . . N 0 . . . 1 N N . . . . -4.737 . -1.901 . 13.246 . -4.160 -0.314 -1.737 34 . 36229 B2U HB2 HB2 HB2 H7 . H . . N 0 . . . 1 N N . . . . -5.782 . -0.524 . 12.756 . -5.353 0.445 -0.657 35 . 36229 B2U HAM HAM HAM H8 . H . . N 0 . . . 1 N N . . . . -6.415 . -2.130 . 10.729 . -3.457 1.387 0.696 36 . 36229 B2U H1 H1 H1 H9 . H . . N 0 . . . 1 N N . . . . -3.146 . -4.182 . 11.611 . -4.793 3.735 -1.784 37 . 36229 B2U H H H H10 . H . . N 0 . . . 1 N N . . . . -4.578 . -0.030 . 10.971 . -1.817 -0.133 -1.181 38 . 36229 B2U HAB HAB HAB H11 . H . . N 0 . . . 1 N N . . . . -1.931 . -0.847 . 10.635 . -0.177 -0.873 -1.519 39 . 36229 B2U HAH HAH HAH H12 . H . . N 0 . . . 1 N N . . . . 0.990 . 1.474 . 7.531 . 4.322 -2.058 -0.813 40 . 36229 B2U HAG HAG HAG H13 . H . . N 0 . . . 1 N N . . . . 0.439 . 2.663 . 8.760 . 4.803 -0.526 -1.578 41 . 36229 B2U HAI HAI HAI H14 . H . . N 0 . . . 1 N N . . . . -0.931 . 3.815 . 7.168 . 4.967 -1.254 1.373 42 . 36229 B2U HA2 HA2 HA2 H15 . H . . N 0 . . . 1 N N . . . . 1.494 . 4.306 . 7.022 . 7.044 -0.403 -0.696 43 . 36229 B2U HA3 HA3 HA3 H16 . H . . N 0 . . . 1 N N . . . . 1.695 . 2.988 . 5.818 . 7.373 -0.772 1.014 44 . 36229 B2U HA1 HA1 HA1 H17 . H . . N 0 . . . 1 N N . . . . 0.717 . 4.438 . 5.409 . 6.810 -2.057 -0.081 45 . 36229 B2U H2 H2 H2 H18 . H . . N 0 . . . 1 N N . . . . -3.844 . 0.485 . 6.016 . 1.373 3.008 1.161 46 . 36229 B2U 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 . DOUB OAK CAJ N N 1 . 36229 B2U 2 . SING OAI CAJ N N 2 . 36229 B2U 3 . SING OAI CAH N N 3 . 36229 B2U 4 . SING CAJ CAE N N 4 . 36229 B2U 5 . SING CAL CAH N N 5 . 36229 B2U 6 . SING CAH CAG N N 6 . 36229 B2U 7 . SING OBB CAF N N 7 . 36229 B2U 8 . DOUB CAE CAF Y N 8 . 36229 B2U 9 . SING CAE CAD Y N 9 . 36229 B2U 10 . SING CAF CAA Y N 10 . 36229 B2U 11 . SING CAG CAD N N 11 . 36229 B2U 12 . DOUB CAD CAC Y N 12 . 36229 B2U 13 . DOUB OAX CAN N N 13 . 36229 B2U 14 . SING CAA CAN N N 14 . 36229 B2U 15 . DOUB CAA CAB Y N 15 . 36229 B2U 16 . SING CAN N N N 16 . 36229 B2U 17 . SING CAC CAB Y N 17 . 36229 B2U 18 . SING CAC CLA N N 18 . 36229 B2U 19 . DOUB OXT C N N 19 . 36229 B2U 20 . SING N CA N N 20 . 36229 B2U 21 . SING C CA N N 21 . 36229 B2U 22 . SING C O N N 22 . 36229 B2U 23 . SING CA CB N N 23 . 36229 B2U 24 . SING CB CG N N 24 . 36229 B2U 25 . DOUB CD2 CG Y N 25 . 36229 B2U 26 . SING CD2 CE2 Y N 26 . 36229 B2U 27 . SING CG CD1 Y N 27 . 36229 B2U 28 . DOUB CE2 CZ Y N 28 . 36229 B2U 29 . DOUB CD1 CE1 Y N 29 . 36229 B2U 30 . SING CZ CE1 Y N 30 . 36229 B2U 31 . SING CD1 HD1 N N 31 . 36229 B2U 32 . SING CE1 HE1 N N 32 . 36229 B2U 33 . SING CZ HZ N N 33 . 36229 B2U 34 . SING CE2 HE2 N N 34 . 36229 B2U 35 . SING CD2 HD2 N N 35 . 36229 B2U 36 . SING CB HB1 N N 36 . 36229 B2U 37 . SING CB HB2 N N 37 . 36229 B2U 38 . SING CA HAM N N 38 . 36229 B2U 39 . SING O H1 N N 39 . 36229 B2U 40 . SING N H N N 40 . 36229 B2U 41 . SING CAB HAB N N 41 . 36229 B2U 42 . SING CAG HAH N N 42 . 36229 B2U 43 . SING CAG HAG N N 43 . 36229 B2U 44 . SING CAH HAI N N 44 . 36229 B2U 45 . SING CAL HA2 N N 45 . 36229 B2U 46 . SING CAL HA3 N N 46 . 36229 B2U 47 . SING CAL HA1 N N 47 . 36229 B2U 48 . SING OBB H2 N N 48 . 36229 B2U stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36229 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.8 mM OBA3, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 OBA3 'natural abundance' 1 $assembly 1 $entity_1 . DNA 1.8 . . mM . . . . 36229 1 2 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 36229 1 3 D2O [U-2H] . . . . . solvent 10 . . % . . . . 36229 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 36229 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.8 mM OBA3, 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 OBA3 'natural abundance' 1 $assembly 1 $entity_1 . DNA 1.8 . . mM . . . . 36229 2 2 D2O [U-2H] . . . . . solvent 100 . . % . . . . 36229 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 36229 _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' 10 . mM 36229 1 pH 7.5 . pH 36229 1 pressure 1 . atm 36229 1 temperature 288 . K 36229 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36229 _Software.ID 1 _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 . . 36229 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 36229 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36229 _Software.ID 2 _Software.Type . _Software.Name X-PLOR _Software.Version 2.47 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Brunger . . 36229 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 36229 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 36229 _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' . . 36229 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 36229 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 36229 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 36229 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list_1 _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list_1 _NMR_spectrometer_list.Entry_ID 36229 _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 . 700 . . . 36229 1 2 NMR_spectrometer_2 Bruker Avance . 600 . . . 36229 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 36229 _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 NOESY' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36229 1 2 '2D NOESY' . . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36229 1 3 '2D DQF-COSY' . . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36229 1 4 '2D TOCSY' . . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36229 1 5 '2D JRHMBC' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 36229 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 36229 _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 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 36229 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 36229 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D NOESY' 1 $sample_1 isotropic 36229 1 2 '2D NOESY' 2 $sample_2 isotropic 36229 1 3 '2D DQF-COSY' 2 $sample_2 isotropic 36229 1 4 '2D TOCSY' 2 $sample_2 isotropic 36229 1 5 '2D JRHMBC' 1 $sample_1 isotropic 36229 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 DC H1' H 1 5.744 . . 1 . . . . A 1 DC H1' . 36229 1 2 . 1 . 1 1 1 DC H2' H 1 1.833 . . . . . . . A 1 DC H2' . 36229 1 3 . 1 . 1 1 1 DC H2'' H 1 2.235 . . . . . . . A 1 DC H2'' . 36229 1 4 . 1 . 1 1 1 DC H3' H 1 4.629 . . 1 . . . . A 1 DC H3' . 36229 1 5 . 1 . 1 1 1 DC H4' H 1 3.997 . . 1 . . . . A 1 DC H4' . 36229 1 6 . 1 . 1 1 1 DC H5 H 1 5.643 . . 1 . . . . A 1 DC H5 . 36229 1 7 . 1 . 1 1 1 DC H5' H 1 3.373 . . . . . . . A 1 DC H5' . 36229 1 8 . 1 . 1 1 1 DC H5'' H 1 3.450 . . . . . . . A 1 DC H5'' . 36229 1 9 . 1 . 1 1 1 DC H6 H 1 7.226 . . 1 . . . . A 1 DC H6 . 36229 1 10 . 1 . 1 1 1 DC H41 H 1 8.054 . . . . . . . A 1 DC H41 . 36229 1 11 . 1 . 1 1 1 DC H42 H 1 7.325 . . . . . . . A 1 DC H42 . 36229 1 12 . 1 . 1 2 2 DG H1 H 1 13.452 . . 1 . . . . A 2 DG H1 . 36229 1 13 . 1 . 1 2 2 DG H1' H 1 5.953 . . 1 . . . . A 2 DG H1' . 36229 1 14 . 1 . 1 2 2 DG H2' H 1 2.601 . . . . . . . A 2 DG H2' . 36229 1 15 . 1 . 1 2 2 DG H2'' H 1 2.934 . . . . . . . A 2 DG H2'' . 36229 1 16 . 1 . 1 2 2 DG H3' H 1 5.025 . . 1 . . . . A 2 DG H3' . 36229 1 17 . 1 . 1 2 2 DG H4' H 1 4.284 . . 1 . . . . A 2 DG H4' . 36229 1 18 . 1 . 1 2 2 DG H5' H 1 3.979 . . . . . . . A 2 DG H5' . 36229 1 19 . 1 . 1 2 2 DG H5'' H 1 4.002 . . . . . . . A 2 DG H5'' . 36229 1 20 . 1 . 1 2 2 DG H8 H 1 7.563 . . 1 . . . . A 2 DG H8 . 36229 1 21 . 1 . 1 3 3 DG H1 H 1 13.748 . . 1 . . . . A 3 DG H1 . 36229 1 22 . 1 . 1 3 3 DG H1' H 1 5.944 . . 1 . . . . A 3 DG H1' . 36229 1 23 . 1 . 1 3 3 DG H2' H 1 2.662 . . . . . . . A 3 DG H2' . 36229 1 24 . 1 . 1 3 3 DG H2'' H 1 2.898 . . . . . . . A 3 DG H2'' . 36229 1 25 . 1 . 1 3 3 DG H3' H 1 5.057 . . 1 . . . . A 3 DG H3' . 36229 1 26 . 1 . 1 3 3 DG H4' H 1 4.395 . . 1 . . . . A 3 DG H4' . 36229 1 27 . 1 . 1 3 3 DG H5' H 1 4.302 . . . . . . . A 3 DG H5' . 36229 1 28 . 1 . 1 3 3 DG H5'' H 1 4.267 . . . . . . . A 3 DG H5'' . 36229 1 29 . 1 . 1 3 3 DG H8 H 1 7.347 . . 1 . . . . A 3 DG H8 . 36229 1 30 . 1 . 1 4 4 DG H1 H 1 13.877 . . 1 . . . . A 4 DG H1 . 36229 1 31 . 1 . 1 4 4 DG H1' H 1 6.078 . . 1 . . . . A 4 DG H1' . 36229 1 32 . 1 . 1 4 4 DG H2' H 1 1.932 . . . . . . . A 4 DG H2' . 36229 1 33 . 1 . 1 4 4 DG H2'' H 1 2.662 . . . . . . . A 4 DG H2'' . 36229 1 34 . 1 . 1 4 4 DG H3' H 1 5.012 . . 1 . . . . A 4 DG H3' . 36229 1 35 . 1 . 1 4 4 DG H4' H 1 4.458 . . 1 . . . . A 4 DG H4' . 36229 1 36 . 1 . 1 4 4 DG H5' H 1 4.336 . . . . . . . A 4 DG H5' . 36229 1 37 . 1 . 1 4 4 DG H5'' H 1 4.164 . . . . . . . A 4 DG H5'' . 36229 1 38 . 1 . 1 4 4 DG H8 H 1 7.202 . . 1 . . . . A 4 DG H8 . 36229 1 39 . 1 . 1 5 5 DG H1 H 1 12.750 . . 1 . . . . A 5 DG H1 . 36229 1 40 . 1 . 1 5 5 DG H1' H 1 5.603 . . 1 . . . . A 5 DG H1' . 36229 1 41 . 1 . 1 5 5 DG H2' H 1 2.083 . . . . . . . A 5 DG H2' . 36229 1 42 . 1 . 1 5 5 DG H2'' H 1 2.396 . . . . . . . A 5 DG H2'' . 36229 1 43 . 1 . 1 5 5 DG H3' H 1 4.734 . . 1 . . . . A 5 DG H3' . 36229 1 44 . 1 . 1 5 5 DG H4' H 1 4.125 . . 1 . . . . A 5 DG H4' . 36229 1 45 . 1 . 1 5 5 DG H5' H 1 4.152 . . . . . . . A 5 DG H5' . 36229 1 46 . 1 . 1 5 5 DG H5'' H 1 4.298 . . . . . . . A 5 DG H5'' . 36229 1 47 . 1 . 1 5 5 DG H8 H 1 8.218 . . 1 . . . . A 5 DG H8 . 36229 1 48 . 1 . 1 6 6 DC H1' H 1 5.918 . . 1 . . . . A 6 DC H1' . 36229 1 49 . 1 . 1 6 6 DC H2' H 1 1.406 . . . . . . . A 6 DC H2' . 36229 1 50 . 1 . 1 6 6 DC H2'' H 1 2.187 . . . . . . . A 6 DC H2'' . 36229 1 51 . 1 . 1 6 6 DC H3' H 1 4.700 . . 1 . . . . A 6 DC H3' . 36229 1 52 . 1 . 1 6 6 DC H4' H 1 4.115 . . 1 . . . . A 6 DC H4' . 36229 1 53 . 1 . 1 6 6 DC H5 H 1 5.115 . . 1 . . . . A 6 DC H5 . 36229 1 54 . 1 . 1 6 6 DC H5' H 1 3.866 . . . . . . . A 6 DC H5' . 36229 1 55 . 1 . 1 6 6 DC H5'' H 1 3.883 . . . . . . . A 6 DC H5'' . 36229 1 56 . 1 . 1 6 6 DC H6 H 1 6.978 . . 1 . . . . A 6 DC H6 . 36229 1 57 . 1 . 1 6 6 DC H41 H 1 8.374 . . . . . . . A 6 DC H41 . 36229 1 58 . 1 . 1 6 6 DC H42 H 1 7.024 . . . . . . . A 6 DC H42 . 36229 1 59 . 1 . 1 7 7 DG H1' H 1 5.403 . . 1 . . . . A 7 DG H1' . 36229 1 60 . 1 . 1 7 7 DG H2' H 1 2.622 . . . . . . . A 7 DG H2' . 36229 1 61 . 1 . 1 7 7 DG H2'' H 1 2.504 . . . . . . . A 7 DG H2'' . 36229 1 62 . 1 . 1 7 7 DG H3' H 1 4.852 . . 1 . . . . A 7 DG H3' . 36229 1 63 . 1 . 1 7 7 DG H4' H 1 4.360 . . 1 . . . . A 7 DG H4' . 36229 1 64 . 1 . 1 7 7 DG H5' H 1 3.959 . . . . . . . A 7 DG H5' . 36229 1 65 . 1 . 1 7 7 DG H5'' H 1 4.001 . . . . . . . A 7 DG H5'' . 36229 1 66 . 1 . 1 7 7 DG H8 H 1 8.041 . . 1 . . . . A 7 DG H8 . 36229 1 67 . 1 . 1 8 8 DA H1' H 1 5.991 . . 1 . . . . A 8 DA H1' . 36229 1 68 . 1 . 1 8 8 DA H2' H 1 2.253 . . . . . . . A 8 DA H2' . 36229 1 69 . 1 . 1 8 8 DA H2'' H 1 2.295 . . . . . . . A 8 DA H2'' . 36229 1 70 . 1 . 1 8 8 DA H3' H 1 4.562 . . 1 . . . . A 8 DA H3' . 36229 1 71 . 1 . 1 8 8 DA H4' H 1 2.071 . . 1 . . . . A 8 DA H4' . 36229 1 72 . 1 . 1 8 8 DA H5' H 1 2.976 . . . . . . . A 8 DA H5' . 36229 1 73 . 1 . 1 8 8 DA H5'' H 1 3.345 . . . . . . . A 8 DA H5'' . 36229 1 74 . 1 . 1 8 8 DA H8 H 1 8.084 . . 1 . . . . A 8 DA H8 . 36229 1 75 . 1 . 1 9 9 DA H1' H 1 6.316 . . 1 . . . . A 9 DA H1' . 36229 1 76 . 1 . 1 9 9 DA H2' H 1 2.909 . . . . . . . A 9 DA H2' . 36229 1 77 . 1 . 1 9 9 DA H2'' H 1 2.909 . . . . . . . A 9 DA H2'' . 36229 1 78 . 1 . 1 9 9 DA H3' H 1 4.835 . . 1 . . . . A 9 DA H3' . 36229 1 79 . 1 . 1 9 9 DA H4' H 1 4.333 . . 1 . . . . A 9 DA H4' . 36229 1 80 . 1 . 1 9 9 DA H5' H 1 3.980 . . . . . . . A 9 DA H5' . 36229 1 81 . 1 . 1 9 9 DA H5'' H 1 3.786 . . . . . . . A 9 DA H5'' . 36229 1 82 . 1 . 1 9 9 DA H8 H 1 7.981 . . 1 . . . . A 9 DA H8 . 36229 1 83 . 1 . 1 10 10 DG H1 H 1 13.044 . . 1 . . . . A 10 DG H1 . 36229 1 84 . 1 . 1 10 10 DG H1' H 1 5.434 . . 1 . . . . A 10 DG H1' . 36229 1 85 . 1 . 1 10 10 DG H2' H 1 2.520 . . . . . . . A 10 DG H2' . 36229 1 86 . 1 . 1 10 10 DG H2'' H 1 2.520 . . . . . . . A 10 DG H2'' . 36229 1 87 . 1 . 1 10 10 DG H3' H 1 4.897 . . 1 . . . . A 10 DG H3' . 36229 1 88 . 1 . 1 10 10 DG H4' H 1 4.318 . . 1 . . . . A 10 DG H4' . 36229 1 89 . 1 . 1 10 10 DG H5' H 1 4.172 . . . . . . . A 10 DG H5' . 36229 1 90 . 1 . 1 10 10 DG H5'' H 1 4.172 . . . . . . . A 10 DG H5'' . 36229 1 91 . 1 . 1 10 10 DG H8 H 1 7.981 . . 1 . . . . A 10 DG H8 . 36229 1 92 . 1 . 1 11 11 DC H1' H 1 6.048 . . 1 . . . . A 11 DC H1' . 36229 1 93 . 1 . 1 11 11 DC H2' H 1 2.482 . . . . . . . A 11 DC H2' . 36229 1 94 . 1 . 1 11 11 DC H2'' H 1 2.482 . . . . . . . A 11 DC H2'' . 36229 1 95 . 1 . 1 11 11 DC H3' H 1 4.636 . . 1 . . . . A 11 DC H3' . 36229 1 96 . 1 . 1 11 11 DC H4' H 1 4.136 . . 1 . . . . A 11 DC H4' . 36229 1 97 . 1 . 1 11 11 DC H5 H 1 5.376 . . 1 . . . . A 11 DC H5 . 36229 1 98 . 1 . 1 11 11 DC H5' H 1 4.195 . . . . . . . A 11 DC H5' . 36229 1 99 . 1 . 1 11 11 DC H5'' H 1 4.195 . . . . . . . A 11 DC H5'' . 36229 1 100 . 1 . 1 11 11 DC H6 H 1 7.438 . . 1 . . . . A 11 DC H6 . 36229 1 101 . 1 . 1 11 11 DC H41 H 1 8.508 . . . . . . . A 11 DC H41 . 36229 1 102 . 1 . 1 11 11 DC H42 H 1 6.821 . . . . . . . A 11 DC H42 . 36229 1 103 . 1 . 1 12 12 DG H1 H 1 12.468 . . 1 . . . . A 12 DG H1 . 36229 1 104 . 1 . 1 12 12 DG H1' H 1 4.973 . . 1 . . . . A 12 DG H1' . 36229 1 105 . 1 . 1 12 12 DG H2' H 1 2.531 . . . . . . . A 12 DG H2' . 36229 1 106 . 1 . 1 12 12 DG H2'' H 1 2.584 . . . . . . . A 12 DG H2'' . 36229 1 107 . 1 . 1 12 12 DG H3' H 1 4.895 . . 1 . . . . A 12 DG H3' . 36229 1 108 . 1 . 1 12 12 DG H4' H 1 4.283 . . 1 . . . . A 12 DG H4' . 36229 1 109 . 1 . 1 12 12 DG H5' H 1 4.071 . . . . . . . A 12 DG H5' . 36229 1 110 . 1 . 1 12 12 DG H5'' H 1 3.822 . . . . . . . A 12 DG H5'' . 36229 1 111 . 1 . 1 12 12 DG H8 H 1 7.885 . . 1 . . . . A 12 DG H8 . 36229 1 112 . 1 . 1 13 13 DG H1 H 1 13.383 . . 1 . . . . A 13 DG H1 . 36229 1 113 . 1 . 1 13 13 DG H1' H 1 5.198 . . 1 . . . . A 13 DG H1' . 36229 1 114 . 1 . 1 13 13 DG H2' H 1 2.566 . . . . . . . A 13 DG H2' . 36229 1 115 . 1 . 1 13 13 DG H2'' H 1 2.747 . . . . . . . A 13 DG H2'' . 36229 1 116 . 1 . 1 13 13 DG H3' H 1 4.971 . . 1 . . . . A 13 DG H3' . 36229 1 117 . 1 . 1 13 13 DG H4' H 1 4.285 . . 1 . . . . A 13 DG H4' . 36229 1 118 . 1 . 1 13 13 DG H5' H 1 4.011 . . . . . . . A 13 DG H5' . 36229 1 119 . 1 . 1 13 13 DG H5'' H 1 4.136 . . . . . . . A 13 DG H5'' . 36229 1 120 . 1 . 1 13 13 DG H8 H 1 7.970 . . 1 . . . . A 13 DG H8 . 36229 1 121 . 1 . 1 13 13 DG H21 H 1 6.597 . . . . . . . A 13 DG H21 . 36229 1 122 . 1 . 1 13 13 DG H22 H 1 6.597 . . . . . . . A 13 DG H22 . 36229 1 123 . 1 . 1 14 14 DG H1 H 1 13.941 . . 1 . . . . A 14 DG H1 . 36229 1 124 . 1 . 1 14 14 DG H1' H 1 6.394 . . 1 . . . . A 14 DG H1' . 36229 1 125 . 1 . 1 14 14 DG H2' H 1 2.886 . . . . . . . A 14 DG H2' . 36229 1 126 . 1 . 1 14 14 DG H2'' H 1 2.501 . . . . . . . A 14 DG H2'' . 36229 1 127 . 1 . 1 14 14 DG H3' H 1 5.098 . . 1 . . . . A 14 DG H3' . 36229 1 128 . 1 . 1 14 14 DG H4' H 1 4.324 . . 1 . . . . A 14 DG H4' . 36229 1 129 . 1 . 1 14 14 DG H5' H 1 3.709 . . . . . . . A 14 DG H5' . 36229 1 130 . 1 . 1 14 14 DG H5'' H 1 3.971 . . . . . . . A 14 DG H5'' . 36229 1 131 . 1 . 1 14 14 DG H8 H 1 8.055 . . 1 . . . . A 14 DG H8 . 36229 1 132 . 1 . 1 14 14 DG H21 H 1 7.402 . . . . . . . A 14 DG H21 . 36229 1 133 . 1 . 1 14 14 DG H22 H 1 7.402 . . . . . . . A 14 DG H22 . 36229 1 134 . 1 . 1 15 15 DT H1' H 1 5.955 . . 1 . . . . A 15 DT H1' . 36229 1 135 . 1 . 1 15 15 DT H2' H 1 2.509 . . . . . . . A 15 DT H2' . 36229 1 136 . 1 . 1 15 15 DT H2'' H 1 2.679 . . . . . . . A 15 DT H2'' . 36229 1 137 . 1 . 1 15 15 DT H3' H 1 4.894 . . 1 . . . . A 15 DT H3' . 36229 1 138 . 1 . 1 15 15 DT H4' H 1 4.288 . . 1 . . . . A 15 DT H4' . 36229 1 139 . 1 . 1 15 15 DT H5' H 1 4.147 . . . . . . . A 15 DT H5' . 36229 1 140 . 1 . 1 15 15 DT H5'' H 1 4.147 . . . . . . . A 15 DT H5'' . 36229 1 141 . 1 . 1 15 15 DT H6 H 1 7.565 . . 1 . . . . A 15 DT H6 . 36229 1 142 . 1 . 1 15 15 DT H71 H 1 1.909 . . 1 . . . . A 15 DT H71 . 36229 1 143 . 1 . 1 15 15 DT H72 H 1 1.909 . . 1 . . . . A 15 DT H72 . 36229 1 144 . 1 . 1 15 15 DT H73 H 1 1.909 . . 1 . . . . A 15 DT H73 . 36229 1 145 . 1 . 1 16 16 DC H1' H 1 5.999 . . 1 . . . . A 16 DC H1' . 36229 1 146 . 1 . 1 16 16 DC H2' H 1 2.561 . . . . . . . A 16 DC H2' . 36229 1 147 . 1 . 1 16 16 DC H2'' H 1 2.694 . . . . . . . A 16 DC H2'' . 36229 1 148 . 1 . 1 16 16 DC H3' H 1 4.946 . . 1 . . . . A 16 DC H3' . 36229 1 149 . 1 . 1 16 16 DC H4' H 1 4.354 . . 1 . . . . A 16 DC H4' . 36229 1 150 . 1 . 1 16 16 DC H5 H 1 5.991 . . 1 . . . . A 16 DC H5 . 36229 1 151 . 1 . 1 16 16 DC H5' H 1 4.237 . . . . . . . A 16 DC H5' . 36229 1 152 . 1 . 1 16 16 DC H5'' H 1 4.290 . . . . . . . A 16 DC H5'' . 36229 1 153 . 1 . 1 16 16 DC H6 H 1 8.021 . . 1 . . . . A 16 DC H6 . 36229 1 154 . 1 . 1 16 16 DC H41 H 1 8.655 . . . . . . . A 16 DC H41 . 36229 1 155 . 1 . 1 16 16 DC H42 H 1 6.624 . . . . . . . A 16 DC H42 . 36229 1 156 . 1 . 1 17 17 DC H1' H 1 6.094 . . 1 . . . . A 17 DC H1' . 36229 1 157 . 1 . 1 17 17 DC H2' H 1 2.315 . . . . . . . A 17 DC H2' . 36229 1 158 . 1 . 1 17 17 DC H2'' H 1 2.607 . . . . . . . A 17 DC H2'' . 36229 1 159 . 1 . 1 17 17 DC H3' H 1 4.906 . . 1 . . . . A 17 DC H3' . 36229 1 160 . 1 . 1 17 17 DC H4' H 1 4.266 . . 1 . . . . A 17 DC H4' . 36229 1 161 . 1 . 1 17 17 DC H5 H 1 5.850 . . 1 . . . . A 17 DC H5 . 36229 1 162 . 1 . 1 17 17 DC H5' H 1 4.176 . . . . . . . A 17 DC H5' . 36229 1 163 . 1 . 1 17 17 DC H5'' H 1 4.202 . . . . . . . A 17 DC H5'' . 36229 1 164 . 1 . 1 17 17 DC H6 H 1 7.851 . . 1 . . . . A 17 DC H6 . 36229 1 165 . 1 . 1 17 17 DC H41 H 1 8.973 . . . . . . . A 17 DC H41 . 36229 1 166 . 1 . 1 17 17 DC H42 H 1 7.210 . . . . . . . A 17 DC H42 . 36229 1 167 . 1 . 1 18 18 DC H1' H 1 6.013 . . 1 . . . . A 18 DC H1' . 36229 1 168 . 1 . 1 18 18 DC H2' H 1 2.070 . . . . . . . A 18 DC H2' . 36229 1 169 . 1 . 1 18 18 DC H2'' H 1 2.590 . . . . . . . A 18 DC H2'' . 36229 1 170 . 1 . 1 18 18 DC H3' H 1 4.896 . . 1 . . . . A 18 DC H3' . 36229 1 171 . 1 . 1 18 18 DC H4' H 1 4.197 . . 1 . . . . A 18 DC H4' . 36229 1 172 . 1 . 1 18 18 DC H5 H 1 5.681 . . 1 . . . . A 18 DC H5 . 36229 1 173 . 1 . 1 18 18 DC H5' H 1 4.156 . . . . . . . A 18 DC H5' . 36229 1 174 . 1 . 1 18 18 DC H5'' H 1 4.156 . . . . . . . A 18 DC H5'' . 36229 1 175 . 1 . 1 18 18 DC H6 H 1 7.519 . . 1 . . . . A 18 DC H6 . 36229 1 176 . 1 . 1 18 18 DC H41 H 1 9.047 . . . . . . . A 18 DC H41 . 36229 1 177 . 1 . 1 18 18 DC H42 H 1 7.184 . . . . . . . A 18 DC H42 . 36229 1 178 . 1 . 1 19 19 DG H1' H 1 6.117 . . 1 . . . . A 19 DG H1' . 36229 1 179 . 1 . 1 19 19 DG H2' H 1 2.541 . . . . . . . A 19 DG H2' . 36229 1 180 . 1 . 1 19 19 DG H2'' H 1 2.338 . . . . . . . A 19 DG H2'' . 36229 1 181 . 1 . 1 19 19 DG H3' H 1 4.678 . . 1 . . . . A 19 DG H3' . 36229 1 182 . 1 . 1 19 19 DG H4' H 1 4.148 . . 1 . . . . A 19 DG H4' . 36229 1 183 . 1 . 1 19 19 DG H5' H 1 4.103 . . . . . . . A 19 DG H5' . 36229 1 184 . 1 . 1 19 19 DG H5'' H 1 4.173 . . . . . . . A 19 DG H5'' . 36229 1 185 . 1 . 1 19 19 DG H8 H 1 7.936 . . 1 . . . . A 19 DG H8 . 36229 1 stop_ save_