data_36267 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36267 _Entry.Title ; NMR solution structure of the 1:1 complex of Tel26 G-quadruplex and a tripodal cationic fluorescent probe NBTE ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-07-07 _Entry.Accession_date 2020-06-17 _Entry.Last_release_date 2020-06-17 _Entry.Original_release_date 2020-06-17 _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' 36267 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 W. Liu W. . . . 36267 2 L. Liu L. Y. . . 36267 3 Z. Mao Z. W. . . 36267 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 36267 'G-quadruplex DNA' . 36267 probe . 36267 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36267 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 246 36267 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 . 36267 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 36268 'NMR solution structure of the 1:1 complex of wtTel26 G-quadruplex and a tripodal cationic fluorescent probe NBTE' 36267 PDB 6KFI 'BMRB Entry Tracking System' 36267 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36267 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32173994 _Citation.DOI 10.1002/anie.202002422 _Citation.Full_citation . _Citation.Title ; Quantitative Detection of G-Quadruplex DNA in Live Cells Based on Photon Counts and Complex Structure Discrimination. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Angew. Chem Int Ed Engl.' _Citation.Journal_name_full 'Angewandte Chemie (International ed. in English)' _Citation.Journal_volume 59 _Citation.Journal_issue 24 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1433-7851 _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 9719 _Citation.Page_last 9726 _Citation.Year 2020 _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 Liu-Yi Liu L. Y. . . 36267 1 2 Wenting Liu W. . . . 36267 1 3 Kang-Nan Wang K. N. . . 36267 1 4 Bo-Chen Zhu B. C. . . 36267 1 5 Xiao-Yu Xia X. Y. . . 36267 1 6 Liang-Nian Ji L. N. . . 36267 1 7 Zong-Wan Mao Z. W. . . 36267 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36267 _Assembly.ID 1 _Assembly.Name 'G-quadruplex DNA (26-MER)' _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 8800.078 _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 . . . . . . 36267 1 2 entity_D6F 2 $entity_D6F B A yes . . . . . . 36267 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 DA 1 . A 1 DA . start . . 36267 1 . 1 1 10 DG 10 . A 10 DG . middle . . 36267 1 . 1 1 11 DG 11 . A 11 DG . middle . . 36267 1 . 1 1 12 DG 12 . A 12 DG . middle . . 36267 1 . 1 1 13 DT 13 . A 13 DT . middle . . 36267 1 . 1 1 14 DT 14 . A 14 DT . middle . . 36267 1 . 1 1 15 DA 15 . A 15 DA . middle . . 36267 1 . 1 1 16 DG 16 . A 16 DG . middle . . 36267 1 . 1 1 17 DG 17 . A 17 DG . middle . . 36267 1 . 1 1 18 DG 18 . A 18 DG . middle . . 36267 1 . 1 1 19 DT 19 . A 19 DT . middle . . 36267 1 . 1 1 2 DA 2 . A 2 DA . middle . . 36267 1 . 1 1 20 DT 20 . A 20 DT . middle . . 36267 1 . 1 1 21 DA 21 . A 21 DA . middle . . 36267 1 . 1 1 22 DG 22 . A 22 DG . middle . . 36267 1 . 1 1 23 DG 23 . A 23 DG . middle . . 36267 1 . 1 1 24 DG 24 . A 24 DG . middle . . 36267 1 . 1 1 25 DA 25 . A 25 DA . middle . . 36267 1 . 1 1 26 DA 26 . A 26 DA . end . . 36267 1 . 1 1 3 DA 3 . A 3 DA . middle . . 36267 1 . 1 1 4 DG 4 . A 4 DG . middle . . 36267 1 . 1 1 5 DG 5 . A 5 DG . middle . . 36267 1 . 1 1 6 DG 6 . A 6 DG . middle . . 36267 1 . 1 1 7 DT 7 . A 7 DT . middle . . 36267 1 . 1 1 8 DT 8 . A 8 DT . middle . . 36267 1 . 1 1 9 DA 9 . A 9 DA . middle . . 36267 1 . 2 2 1 D6F 1 . A 101 D6F . . . . 36267 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36267 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'G-quadruplex DNA (26-MER)' _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 ; AAAGGGTTAGGGTTAGGGTT AGGGAA ; _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 26 _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 8236.324 _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 DA . 36267 1 2 2 DA . 36267 1 3 3 DA . 36267 1 4 4 DG . 36267 1 5 5 DG . 36267 1 6 6 DG . 36267 1 7 7 DT . 36267 1 8 8 DT . 36267 1 9 9 DA . 36267 1 10 10 DG . 36267 1 11 11 DG . 36267 1 12 12 DG . 36267 1 13 13 DT . 36267 1 14 14 DT . 36267 1 15 15 DA . 36267 1 16 16 DG . 36267 1 17 17 DG . 36267 1 18 18 DG . 36267 1 19 19 DT . 36267 1 20 20 DT . 36267 1 21 21 DA . 36267 1 22 22 DG . 36267 1 23 23 DG . 36267 1 24 24 DG . 36267 1 25 25 DA . 36267 1 26 26 DA . 36267 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 . DA 1 1 36267 1 . DA 2 2 36267 1 . DA 3 3 36267 1 . DG 4 4 36267 1 . DG 5 5 36267 1 . DG 6 6 36267 1 . DT 7 7 36267 1 . DT 8 8 36267 1 . DA 9 9 36267 1 . DG 10 10 36267 1 . DG 11 11 36267 1 . DG 12 12 36267 1 . DT 13 13 36267 1 . DT 14 14 36267 1 . DA 15 15 36267 1 . DG 16 16 36267 1 . DG 17 17 36267 1 . DG 18 18 36267 1 . DT 19 19 36267 1 . DT 20 20 36267 1 . DA 21 21 36267 1 . DG 22 22 36267 1 . DG 23 23 36267 1 . DG 24 24 36267 1 . DA 25 25 36267 1 . DA 26 26 36267 1 stop_ save_ save_entity_D6F _Entity.Sf_category entity _Entity.Sf_framecode entity_D6F _Entity.Entry_ID 36267 _Entity.ID 2 _Entity.BMRB_code D6F _Entity.Name "4,4',4''-(nitrilotris(benzene-4,1-diyl))tris(1-ethylpyridin-1-ium) iodide" _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 D6F _Entity.Nonpolymer_comp_label $chem_comp_D6F _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 563.754 _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 D6F $chem_comp_D6F 36267 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 36267 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 36267 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 36267 _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 . . . . . . . . . . . . . . . 36267 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_D6F _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_D6F _Chem_comp.Entry_ID 36267 _Chem_comp.ID D6F _Chem_comp.Provenance PDB _Chem_comp.Name "4,4',4''-(nitrilotris(benzene-4,1-diyl))tris(1-ethylpyridin-1-ium) iodide" _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code D6F _Chem_comp.PDB_code D6F _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-06-27 _Chem_comp.Modified_date 2020-06-27 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code D6F _Chem_comp.Number_atoms_all 82 _Chem_comp.Number_atoms_nh 43 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C39H39N4/c1-4-40-25-19-34(20-26-40)31-7-13-37(14-8-31)43(38-15-9-32(10-16-38)35-21-27-41(5-2)28-22-35)39-17-11-33(12-18-39)36-23-29-42(6-3)30-24-36/h7-30H,4-6H2,1-3H3/q+3 ; _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 4-(1-ethylpyridin-1-ium-4-yl)-N,N-bis[4-(1-ethylpyridin-1-ium-4-yl)phenyl]aniline _Chem_comp.Formal_charge 3 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C39 H39 N4' _Chem_comp.Formula_weight 563.754 _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 6KFJ _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 CC[n+]1ccc(cc1)c2ccc(cc2)N(c3ccc(cc3)c4cc[n+](CC)cc4)c5ccc(cc5)c6cc[n+](CC)cc6 SMILES CACTVS 3.385 36267 D6F CC[n+]1ccc(cc1)c2ccc(cc2)N(c3ccc(cc3)c4cc[n+](CC)cc4)c5ccc(cc5)c6cc[n+](CC)cc6 SMILES_CANONICAL CACTVS 3.385 36267 D6F CC[n+]1ccc(cc1)c2ccc(cc2)N(c3ccc(cc3)c4cc[n+](cc4)CC)c5ccc(cc5)c6cc[n+](cc6)CC SMILES 'OpenEye OEToolkits' 2.0.7 36267 D6F CC[n+]1ccc(cc1)c2ccc(cc2)N(c3ccc(cc3)c4cc[n+](cc4)CC)c5ccc(cc5)c6cc[n+](cc6)CC SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.7 36267 D6F GYPMVNLFLRHFFL-UHFFFAOYSA-N InChIKey InChI 1.03 36267 D6F ; InChI=1S/C39H39N4/c1-4-40-25-19-34(20-26-40)31-7-13-37(14-8-31)43(38-15-9-32(10-16-38)35-21-27-41(5-2)28-22-35)39-17-11-33(12-18-39)36-23-29-42(6-3)30-24-36/h7-30H,4-6H2,1-3H3/q+3 ; InChI InChI 1.03 36267 D6F 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 4-(1-ethylpyridin-1-ium-4-yl)-~{N},~{N}-bis[4-(1-ethylpyridin-1-ium-4-yl)phenyl]aniline 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.7 36267 D6F 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 C41 C41 C41 C1 . C . . N 0 . . . 1 no no . . . . 6.380 . -7.916 . -3.993 . 5.985 8.490 1.194 1 . 36267 D6F C39 C39 C39 C2 . C . . N 0 . . . 1 no no . . . . 7.768 . -7.837 . -3.355 . 5.766 7.984 -0.233 2 . 36267 D6F N30 N30 N30 N1 . N . . N 1 . . . 1 yes no . . . . 7.777 . -6.828 . -2.272 . 4.905 6.800 -0.205 3 . 36267 D6F C31 C31 C31 C3 . C . . N 0 . . . 1 yes no . . . . 8.077 . -5.490 . -2.561 . 5.459 5.608 -0.090 4 . 36267 D6F C32 C32 C32 C4 . C . . N 0 . . . 1 yes no . . . . 8.084 . -4.545 . -1.539 . 4.685 4.467 -0.059 5 . 36267 D6F C29 C29 C29 C5 . C . . N 0 . . . 1 yes no . . . . 7.484 . -7.210 . -0.956 . 3.597 6.958 -0.289 6 . 36267 D6F C28 C28 C28 C6 . C . . N 0 . . . 1 yes no . . . . 7.492 . -6.259 . 0.060 . 2.750 5.870 -0.266 7 . 36267 D6F C22 C22 C22 C7 . C . . N 0 . . . 1 yes no . . . . 7.792 . -4.928 . -0.230 . 3.295 4.588 -0.151 8 . 36267 D6F C12 C12 C12 C8 . C . . N 0 . . . 1 yes no . . . . 7.799 . -3.980 . 0.790 . 2.422 3.389 -0.122 9 . 36267 D6F C13 C13 C13 C9 . C . . N 0 . . . 1 yes no . . . . 6.706 . -3.873 . 1.650 . 2.985 2.119 0.003 10 . 36267 D6F C14 C14 C14 C10 . C . . N 0 . . . 1 yes no . . . . 6.712 . -2.925 . 2.672 . 2.172 1.006 0.030 11 . 36267 D6F C11 C11 C11 C11 . C . . N 0 . . . 1 yes no . . . . 8.898 . -3.136 . 0.954 . 1.038 3.530 -0.215 12 . 36267 D6F C10 C10 C10 C12 . C . . N 0 . . . 1 yes no . . . . 8.903 . -2.187 . 1.976 . 0.229 2.415 -0.188 13 . 36267 D6F C4 C4 C4 C13 . C . . N 0 . . . 1 yes no . . . . 7.810 . -2.082 . 2.835 . 0.793 1.149 -0.069 14 . 36267 D6F N1 N1 N1 N2 . N . . N 0 . . . 1 no no . . . . 7.815 . -1.174 . 3.813 . -0.029 0.020 -0.042 15 . 36267 D6F C3 C3 C3 C14 . C . . N 0 . . . 1 yes no . . . . 7.871 . -1.628 . 5.066 . 0.538 -1.255 -0.029 16 . 36267 D6F C9 C9 C9 C15 . C . . N 0 . . . 1 yes no . . . . 6.795 . -1.430 . 5.930 . 0.774 -1.898 1.181 17 . 36267 D6F C8 C8 C8 C16 . C . . N 0 . . . 1 yes no . . . . 6.853 . -1.905 . 7.238 . 1.333 -3.157 1.196 18 . 36267 D6F C5 C5 C5 C17 . C . . N 0 . . . 1 yes no . . . . 9.007 . -2.303 . 5.514 . 0.862 -1.884 -1.227 19 . 36267 D6F C6 C6 C6 C18 . C . . N 0 . . . 1 yes no . . . . 9.066 . -2.778 . 6.823 . 1.421 -3.143 -1.216 20 . 36267 D6F C7 C7 C7 C19 . C . . N 0 . . . 1 yes no . . . . 7.989 . -2.580 . 7.686 . 1.663 -3.787 -0.003 21 . 36267 D6F C20 C20 C20 C20 . C . . N 0 . . . 1 yes no . . . . 8.047 . -3.055 . 8.993 . 2.265 -5.142 0.011 22 . 36267 D6F C27 C27 C27 C21 . C . . N 0 . . . 1 yes no . . . . 8.381 . -4.388 . 9.235 . 2.603 -5.790 -1.181 23 . 36267 D6F C26 C26 C26 C22 . C . . N 0 . . . 1 yes no . . . . 8.440 . -4.866 . 10.540 . 3.161 -7.050 -1.123 24 . 36267 D6F C23 C23 C23 C23 . C . . N 0 . . . 1 yes no . . . . 7.771 . -2.197 . 10.058 . 2.516 -5.804 1.216 25 . 36267 D6F C24 C24 C24 C24 . C . . N 0 . . . 1 yes no . . . . 7.828 . -2.668 . 11.366 . 3.078 -7.064 1.184 26 . 36267 D6F N25 N25 N25 N3 . N . . N 1 . . . 1 yes no . . . . 8.163 . -4.007 . 11.612 . 3.376 -7.643 0.036 27 . 36267 D6F C40 C40 C40 C25 . C . . N 0 . . . 1 no no . . . . 8.225 . -4.512 . 13.002 . 3.970 -8.982 0.050 28 . 36267 D6F C43 C43 C43 C26 . C . . N 0 . . . 1 no no . . . . 9.643 . -4.360 . 13.557 . 5.495 -8.862 0.110 29 . 36267 D6F C2 C2 C2 C27 . C . . N 0 . . . 1 yes no . . . . 7.637 . 0.111 . 3.505 . -1.417 0.167 -0.029 30 . 36267 D6F C19 C19 C19 C28 . C . . N 0 . . . 1 yes no . . . . 6.466 . 0.521 . 2.866 . -2.128 0.156 -1.224 31 . 36267 D6F C18 C18 C18 C29 . C . . N 0 . . . 1 yes no . . . . 6.281 . 1.864 . 2.544 . -3.498 0.301 -1.213 32 . 36267 D6F C15 C15 C15 C30 . C . . N 0 . . . 1 yes no . . . . 8.621 . 1.047 . 3.821 . -2.088 0.319 1.180 33 . 36267 D6F C16 C16 C16 C31 . C . . N 0 . . . 1 yes no . . . . 8.435 . 2.391 . 3.498 . -3.458 0.463 1.196 34 . 36267 D6F C17 C17 C17 C32 . C . . N 0 . . . 1 yes no . . . . 7.265 . 2.799 . 2.860 . -4.172 0.459 -0.002 35 . 36267 D6F C21 C21 C21 C33 . C . . N 0 . . . 1 yes no . . . . 7.079 . 4.139 . 2.537 . -5.647 0.615 0.012 36 . 36267 D6F C37 C37 C37 C34 . C . . N 0 . . . 1 yes no . . . . 7.071 . 5.103 . 3.545 . -6.340 0.774 1.215 37 . 36267 D6F C36 C36 C36 C35 . C . . N 0 . . . 1 yes no . . . . 6.885 . 6.445 . 3.225 . -7.712 0.916 1.183 38 . 36267 D6F C33 C33 C33 C36 . C . . N 0 . . . 1 yes no . . . . 6.902 . 4.514 . 1.206 . -6.380 0.613 -1.178 39 . 36267 D6F C34 C34 C34 C37 . C . . N 0 . . . 1 yes no . . . . 6.716 . 5.854 . 0.878 . -7.751 0.761 -1.120 40 . 36267 D6F N35 N35 N35 N4 . N . . N 1 . . . 1 yes no . . . . 6.706 . 6.825 . 1.888 . -8.368 0.902 0.038 41 . 36267 D6F C38 C38 C38 C38 . C . . N 0 . . . 1 no no . . . . 6.508 . 8.251 . 1.544 . -9.825 1.056 0.052 42 . 36267 D6F C42 C42 C42 C39 . C . . N 0 . . . 1 no no . . . . 7.857 . 8.922 . 1.274 . -10.482 -0.322 0.152 43 . 36267 D6F H41 H41 H41 H1 . H . . N 0 . . . 1 no no . . . . 6.387 . -8.669 . -4.795 . 5.024 8.750 1.639 44 . 36267 D6F H9O H9O H9O H2 . H . . N 0 . . . 1 no no . . . . 5.641 . -8.201 . -3.229 . 6.460 7.709 1.788 45 . 36267 D6F H9P H9P H9P H3 . H . . N 0 . . . 1 no no . . . . 6.113 . -6.935 . -4.413 . 6.626 9.371 1.173 46 . 36267 D6F H39 H39 H39 H4 . H . . N 0 . . . 1 no no . . . . 8.032 . -8.820 . -2.938 . 5.291 8.765 -0.826 47 . 36267 D6F H9M H9M H9M H5 . H . . N 0 . . . 1 no no . . . . 8.504 . -7.554 . -4.121 . 6.727 7.724 -0.677 48 . 36267 D6F H31 H31 H31 H6 . H . . N 0 . . . 1 no no . . . . 8.302 . -5.193 . -3.575 . 6.534 5.525 -0.020 49 . 36267 D6F H32 H32 H32 H7 . H . . N 0 . . . 1 no no . . . . 8.316 . -3.514 . -1.760 . 5.145 3.494 0.034 50 . 36267 D6F H29 H29 H29 H8 . H . . N 0 . . . 1 no no . . . . 7.252 . -8.241 . -0.731 . 3.186 7.952 -0.377 51 . 36267 D6F H28 H28 H28 H9 . H . . N 0 . . . 1 no no . . . . 7.266 . -6.552 . 1.075 . 1.681 6.007 -0.335 52 . 36267 D6F H13 H13 H13 H10 . H . . N 0 . . . 1 no no . . . . 5.854 . -4.525 . 1.524 . 4.056 2.008 0.079 53 . 36267 D6F H14 H14 H14 H11 . H . . N 0 . . . 1 no no . . . . 5.866 . -2.844 . 3.338 . 2.608 0.023 0.126 54 . 36267 D6F H11 H11 H11 H12 . H . . N 0 . . . 1 no no . . . . 9.745 . -3.218 . 0.289 . 0.600 4.513 -0.307 55 . 36267 D6F H10 H10 H10 H13 . H . . N 0 . . . 1 no no . . . . 9.754 . -1.533 . 2.102 . -0.843 2.524 -0.260 56 . 36267 D6F H9 H9 H9 H14 . H . . N 0 . . . 1 no no . . . . 5.915 . -0.908 . 5.585 . 0.518 -1.410 2.110 57 . 36267 D6F H8 H8 H8 H15 . H . . N 0 . . . 1 no no . . . . 6.018 . -1.751 . 7.906 . 1.517 -3.656 2.137 58 . 36267 D6F H5 H5 H5 H16 . H . . N 0 . . . 1 no no . . . . 9.841 . -2.458 . 4.846 . 0.674 -1.384 -2.166 59 . 36267 D6F H6 H6 H6 H17 . H . . N 0 . . . 1 no no . . . . 9.946 . -3.300 . 7.169 . 1.671 -3.631 -2.147 60 . 36267 D6F H27 H27 H27 H18 . H . . N 0 . . . 1 no no . . . . 8.594 . -5.049 . 8.408 . 2.429 -5.312 -2.134 61 . 36267 D6F H26 H26 H26 H19 . H . . N 0 . . . 1 no no . . . . 8.699 . -5.898 . 10.727 . 3.425 -7.559 -2.038 62 . 36267 D6F H23 H23 H23 H20 . H . . N 0 . . . 1 no no . . . . 7.513 . -1.166 . 9.867 . 2.274 -5.336 2.159 63 . 36267 D6F H24 H24 H24 H21 . H . . N 0 . . . 1 no no . . . . 7.615 . -2.003 . 12.190 . 3.275 -7.583 2.110 64 . 36267 D6F H40 H40 H40 H22 . H . . N 0 . . . 1 no no . . . . 7.526 . -3.938 . 13.628 . 3.614 -9.528 0.923 65 . 36267 D6F H9N H9N H9N H23 . H . . N 0 . . . 1 no no . . . . 7.942 . -5.575 . 13.015 . 3.683 -9.516 -0.855 66 . 36267 D6F H9T H9T H9T H24 . H . . N 0 . . . 1 no no . . . . 9.676 . -4.738 . 14.589 . 5.782 -8.328 1.015 67 . 36267 D6F H43 H43 H43 H25 . H . . N 0 . . . 1 no no . . . . 10.344 . -4.934 . 12.934 . 5.937 -9.859 0.120 68 . 36267 D6F H9S H9S H9S H26 . H . . N 0 . . . 1 no no . . . . 9.929 . -3.298 . 13.547 . 5.851 -8.316 -0.764 69 . 36267 D6F H19 H19 H19 H27 . H . . N 0 . . . 1 no no . . . . 5.703 . -0.203 . 2.621 . -1.606 0.034 -2.161 70 . 36267 D6F H18 H18 H18 H28 . H . . N 0 . . . 1 no no . . . . 5.375 . 2.181 . 2.049 . -4.050 0.293 -2.141 71 . 36267 D6F H15 H15 H15 H29 . H . . N 0 . . . 1 no no . . . . 9.527 . 0.731 . 4.316 . -1.534 0.323 2.107 72 . 36267 D6F H16 H16 H16 H30 . H . . N 0 . . . 1 no no . . . . 9.198 . 3.116 . 3.742 . -3.978 0.581 2.135 73 . 36267 D6F H37 H37 H37 H31 . H . . N 0 . . . 1 no no . . . . 7.209 . 4.808 . 4.575 . -5.810 0.785 2.156 74 . 36267 D6F H36 H36 H36 H32 . H . . N 0 . . . 1 no no . . . . 6.879 . 7.192 . 4.005 . -8.257 1.039 2.108 75 . 36267 D6F H33 H33 H33 H33 . H . . N 0 . . . 1 no no . . . . 6.909 . 3.764 . 0.429 . -5.882 0.497 -2.129 76 . 36267 D6F H34 H34 H34 H34 . H . . N 0 . . . 1 no no . . . . 6.580 . 6.145 . -0.153 . -8.326 0.760 -2.033 77 . 36267 D6F H9L H9L H9L H35 . H . . N 0 . . . 1 no no . . . . 6.010 . 8.761 . 2.382 . -10.118 1.662 0.910 78 . 36267 D6F H38 H38 H38 H36 . H . . N 0 . . . 1 no no . . . . 5.879 . 8.324 . 0.644 . -10.147 1.547 -0.866 79 . 36267 D6F H42 H42 H42 H37 . H . . N 0 . . . 1 no no . . . . 7.696 . 9.980 . 1.020 . -10.189 -0.928 -0.705 80 . 36267 D6F H9Q H9Q H9Q H38 . H . . N 0 . . . 1 no no . . . . 8.487 . 8.853 . 2.173 . -10.159 -0.812 1.071 81 . 36267 D6F H9R H9R H9R H39 . H . . N 0 . . . 1 no no . . . . 8.357 . 8.415 . 0.435 . -11.566 -0.208 0.163 82 . 36267 D6F 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 C41 C39 no N 1 . 36267 D6F 2 . SING C39 N30 no N 2 . 36267 D6F 3 . DOUB C31 N30 yes N 3 . 36267 D6F 4 . SING C31 C32 yes N 4 . 36267 D6F 5 . SING N30 C29 yes N 5 . 36267 D6F 6 . DOUB C32 C22 yes N 6 . 36267 D6F 7 . DOUB C29 C28 yes N 7 . 36267 D6F 8 . SING C22 C28 yes N 8 . 36267 D6F 9 . SING C22 C12 no N 9 . 36267 D6F 10 . DOUB C12 C11 yes N 10 . 36267 D6F 11 . SING C12 C13 yes N 11 . 36267 D6F 12 . DOUB C34 C33 yes N 12 . 36267 D6F 13 . SING C34 N35 yes N 13 . 36267 D6F 14 . SING C11 C10 yes N 14 . 36267 D6F 15 . SING C33 C21 yes N 15 . 36267 D6F 16 . SING C42 C38 no N 16 . 36267 D6F 17 . SING C38 N35 no N 17 . 36267 D6F 18 . DOUB C13 C14 yes N 18 . 36267 D6F 19 . DOUB N35 C36 yes N 19 . 36267 D6F 20 . DOUB C10 C4 yes N 20 . 36267 D6F 21 . SING C21 C17 no N 21 . 36267 D6F 22 . DOUB C21 C37 yes N 22 . 36267 D6F 23 . DOUB C18 C17 yes N 23 . 36267 D6F 24 . SING C18 C19 yes N 24 . 36267 D6F 25 . SING C14 C4 yes N 25 . 36267 D6F 26 . SING C4 N1 no N 26 . 36267 D6F 27 . SING C17 C16 yes N 27 . 36267 D6F 28 . DOUB C19 C2 yes N 28 . 36267 D6F 29 . SING C36 C37 yes N 29 . 36267 D6F 30 . DOUB C16 C15 yes N 30 . 36267 D6F 31 . SING C2 N1 no N 31 . 36267 D6F 32 . SING C2 C15 yes N 32 . 36267 D6F 33 . SING N1 C3 no N 33 . 36267 D6F 34 . DOUB C3 C5 yes N 34 . 36267 D6F 35 . SING C3 C9 yes N 35 . 36267 D6F 36 . SING C5 C6 yes N 36 . 36267 D6F 37 . DOUB C9 C8 yes N 37 . 36267 D6F 38 . DOUB C6 C7 yes N 38 . 36267 D6F 39 . SING C8 C7 yes N 39 . 36267 D6F 40 . SING C7 C20 no N 40 . 36267 D6F 41 . DOUB C20 C27 yes N 41 . 36267 D6F 42 . SING C20 C23 yes N 42 . 36267 D6F 43 . SING C27 C26 yes N 43 . 36267 D6F 44 . DOUB C23 C24 yes N 44 . 36267 D6F 45 . DOUB C26 N25 yes N 45 . 36267 D6F 46 . SING C24 N25 yes N 46 . 36267 D6F 47 . SING N25 C40 no N 47 . 36267 D6F 48 . SING C40 C43 no N 48 . 36267 D6F 49 . SING C41 H41 no N 49 . 36267 D6F 50 . SING C41 H9O no N 50 . 36267 D6F 51 . SING C41 H9P no N 51 . 36267 D6F 52 . SING C39 H39 no N 52 . 36267 D6F 53 . SING C39 H9M no N 53 . 36267 D6F 54 . SING C31 H31 no N 54 . 36267 D6F 55 . SING C32 H32 no N 55 . 36267 D6F 56 . SING C29 H29 no N 56 . 36267 D6F 57 . SING C28 H28 no N 57 . 36267 D6F 58 . SING C13 H13 no N 58 . 36267 D6F 59 . SING C14 H14 no N 59 . 36267 D6F 60 . SING C11 H11 no N 60 . 36267 D6F 61 . SING C10 H10 no N 61 . 36267 D6F 62 . SING C9 H9 no N 62 . 36267 D6F 63 . SING C8 H8 no N 63 . 36267 D6F 64 . SING C5 H5 no N 64 . 36267 D6F 65 . SING C6 H6 no N 65 . 36267 D6F 66 . SING C27 H27 no N 66 . 36267 D6F 67 . SING C26 H26 no N 67 . 36267 D6F 68 . SING C23 H23 no N 68 . 36267 D6F 69 . SING C24 H24 no N 69 . 36267 D6F 70 . SING C40 H40 no N 70 . 36267 D6F 71 . SING C40 H9N no N 71 . 36267 D6F 72 . SING C43 H9T no N 72 . 36267 D6F 73 . SING C43 H43 no N 73 . 36267 D6F 74 . SING C43 H9S no N 74 . 36267 D6F 75 . SING C19 H19 no N 75 . 36267 D6F 76 . SING C18 H18 no N 76 . 36267 D6F 77 . SING C15 H15 no N 77 . 36267 D6F 78 . SING C16 H16 no N 78 . 36267 D6F 79 . SING C37 H37 no N 79 . 36267 D6F 80 . SING C36 H36 no N 80 . 36267 D6F 81 . SING C33 H33 no N 81 . 36267 D6F 82 . SING C34 H34 no N 82 . 36267 D6F 83 . SING C38 H9L no N 83 . 36267 D6F 84 . SING C38 H38 no N 84 . 36267 D6F 85 . SING C42 H42 no N 85 . 36267 D6F 86 . SING C42 H9Q no N 86 . 36267 D6F 87 . SING C42 H9R no N 87 . 36267 D6F stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36267 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mM Tel26, 1.0 mM NBTE, 100 mM patassium, 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 NBTE 'natural abundance' 1 $assembly 1 $entity_1 . DNA 1.0 . . mM . . . . 36267 1 2 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 36267 1 3 D2O [U-2H] . . . . . solvent 10 . . % . . . . 36267 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 36267 _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' 100 . mM 36267 1 pH 7 . pH 36267 1 pressure 1 . atm 36267 1 temperature 298 . K 36267 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 36267 _Sample_condition_list.ID 2 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 36267 2 pH 7 . pH 36267 2 pressure 1 . atm 36267 2 temperature 278 . K 36267 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36267 _Software.ID 1 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 36267 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 36267 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36267 _Software.ID 2 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 36267 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 36267 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 36267 _Software.ID 3 _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 . . 36267 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 36267 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 36267 _Software.ID 4 _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 . . 36267 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 36267 4 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 36267 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 36267 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _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 36267 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE III' . 700 . . . 36267 1 2 NMR_spectrometer_2 Bruker 'AVANCE III' . 600 . . . 36267 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 36267 _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 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36267 1 2 '2D TOCSY' . . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36267 1 3 '2D COSY' . . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36267 1 4 '2D NOESY' . . . . . . . . . . . . . 1 $sample_1 anisotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 36267 1 5 '2D TOCSY' . . . . . . . . . . . . . 1 $sample_1 anisotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 36267 1 6 '2D COSY' . . . . . . . . . . . . . 1 $sample_1 anisotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 36267 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 36267 _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 protons . . . . ppm 0.0 internal direct 1.0 . . . . . 36267 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 36267 _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 anisotropic 36267 1 2 '2D TOCSY' 1 $sample_1 anisotropic 36267 1 3 '2D COSY' 1 $sample_1 anisotropic 36267 1 4 '2D NOESY' 1 $sample_1 anisotropic 36267 1 5 '2D TOCSY' 1 $sample_1 anisotropic 36267 1 6 '2D COSY' 1 $sample_1 anisotropic 36267 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 DA H1' H 1 5.781 . . 1 . . . . A 1 DA H1' . 36267 1 2 . 1 . 1 1 1 DA H2 H 1 7.710 . . 1 . . . . A 1 DA H2 . 36267 1 3 . 1 . 1 1 1 DA H2' H 1 2.018 . . . . . . . A 1 DA H2' . 36267 1 4 . 1 . 1 1 1 DA H2'' H 1 2.210 . . . . . . . A 1 DA H2'' . 36267 1 5 . 1 . 1 1 1 DA H3' H 1 4.581 . . 1 . . . . A 1 DA H3' . 36267 1 6 . 1 . 1 1 1 DA H4' H 1 3.990 . . 1 . . . . A 1 DA H4' . 36267 1 7 . 1 . 1 1 1 DA H5' H 1 3.819 . . . . . . . A 1 DA H5' . 36267 1 8 . 1 . 1 1 1 DA H5'' H 1 3.861 . . . . . . . A 1 DA H5'' . 36267 1 9 . 1 . 1 1 1 DA H8 H 1 7.652 . . 1 . . . . A 1 DA H8 . 36267 1 10 . 1 . 1 2 2 DA H1' H 1 5.541 . . 1 . . . . A 2 DA H1' . 36267 1 11 . 1 . 1 2 2 DA H2 H 1 7.570 . . 1 . . . . A 2 DA H2 . 36267 1 12 . 1 . 1 2 2 DA H2' H 1 2.178 . . . . . . . A 2 DA H2' . 36267 1 13 . 1 . 1 2 2 DA H2'' H 1 2.083 . . . . . . . A 2 DA H2'' . 36267 1 14 . 1 . 1 2 2 DA H3' H 1 4.711 . . 1 . . . . A 2 DA H3' . 36267 1 15 . 1 . 1 2 2 DA H4' H 1 4.130 . . 1 . . . . A 2 DA H4' . 36267 1 16 . 1 . 1 2 2 DA H5' H 1 4.049 . . . . . . . A 2 DA H5' . 36267 1 17 . 1 . 1 2 2 DA H5'' H 1 4.009 . . . . . . . A 2 DA H5'' . 36267 1 18 . 1 . 1 2 2 DA H8 H 1 7.802 . . 1 . . . . A 2 DA H8 . 36267 1 19 . 1 . 1 3 3 DA H1' H 1 5.791 . . 1 . . . . A 3 DA H1' . 36267 1 20 . 1 . 1 3 3 DA H2 H 1 7.510 . . 1 . . . . A 3 DA H2 . 36267 1 21 . 1 . 1 3 3 DA H2' H 1 2.288 . . . . . . . A 3 DA H2' . 36267 1 22 . 1 . 1 3 3 DA H2'' H 1 2.533 . . . . . . . A 3 DA H2'' . 36267 1 23 . 1 . 1 3 3 DA H3' H 1 4.941 . . 1 . . . . A 3 DA H3' . 36267 1 24 . 1 . 1 3 3 DA H4' H 1 4.300 . . 1 . . . . A 3 DA H4' . 36267 1 25 . 1 . 1 3 3 DA H5' H 1 4.149 . . . . . . . A 3 DA H5' . 36267 1 26 . 1 . 1 3 3 DA H5'' H 1 4.149 . . . . . . . A 3 DA H5'' . 36267 1 27 . 1 . 1 3 3 DA H8 H 1 7.773 . . 1 . . . . A 3 DA H8 . 36267 1 28 . 1 . 1 4 4 DG H1 H 1 11.38 . . 1 . . . . A 4 DG H1 . 36267 1 29 . 1 . 1 4 4 DG H1' H 1 5.170 . . 1 . . . . A 4 DG H1' . 36267 1 30 . 1 . 1 4 4 DG H2' H 1 3.279 . . . . . . . A 4 DG H2' . 36267 1 31 . 1 . 1 4 4 DG H2'' H 1 2.584 . . . . . . . A 4 DG H2'' . 36267 1 32 . 1 . 1 4 4 DG H3' H 1 4.623 . . 1 . . . . A 4 DG H3' . 36267 1 33 . 1 . 1 4 4 DG H4' H 1 4.016 . . 1 . . . . A 4 DG H4' . 36267 1 34 . 1 . 1 4 4 DG H5' H 1 3.702 . . . . . . . A 4 DG H5' . 36267 1 35 . 1 . 1 4 4 DG H5'' H 1 3.702 . . . . . . . A 4 DG H5'' . 36267 1 36 . 1 . 1 4 4 DG H8 H 1 7.003 . . 1 . . . . A 4 DG H8 . 36267 1 37 . 1 . 1 5 5 DG H1 H 1 11.45 . . 1 . . . . A 5 DG H1 . 36267 1 38 . 1 . 1 5 5 DG H1' H 1 5.570 . . 1 . . . . A 5 DG H1' . 36267 1 39 . 1 . 1 5 5 DG H2' H 1 2.453 . . . . . . . A 5 DG H2' . 36267 1 40 . 1 . 1 5 5 DG H2'' H 1 2.542 . . . . . . . A 5 DG H2'' . 36267 1 41 . 1 . 1 5 5 DG H3' H 1 4.853 . . 1 . . . . A 5 DG H3' . 36267 1 42 . 1 . 1 5 5 DG H4' H 1 4.141 . . 1 . . . . A 5 DG H4' . 36267 1 43 . 1 . 1 5 5 DG H5' H 1 4.040 . . . . . . . A 5 DG H5' . 36267 1 44 . 1 . 1 5 5 DG H5'' H 1 4.040 . . . . . . . A 5 DG H5'' . 36267 1 45 . 1 . 1 5 5 DG H8 H 1 7.754 . . 1 . . . . A 5 DG H8 . 36267 1 46 . 1 . 1 6 6 DG H1 H 1 10.88 . . 1 . . . . A 6 DG H1 . 36267 1 47 . 1 . 1 6 6 DG H1' H 1 6.240 . . 1 . . . . A 6 DG H1' . 36267 1 48 . 1 . 1 6 6 DG H2' H 1 2.561 . . . . . . . A 6 DG H2' . 36267 1 49 . 1 . 1 6 6 DG H2'' H 1 2.457 . . . . . . . A 6 DG H2'' . 36267 1 50 . 1 . 1 6 6 DG H3' H 1 5.006 . . 1 . . . . A 6 DG H3' . 36267 1 51 . 1 . 1 6 6 DG H4' H 1 4.162 . . 1 . . . . A 6 DG H4' . 36267 1 52 . 1 . 1 6 6 DG H5' H 1 4.055 . . . . . . . A 6 DG H5' . 36267 1 53 . 1 . 1 6 6 DG H5'' H 1 4.055 . . . . . . . A 6 DG H5'' . 36267 1 54 . 1 . 1 6 6 DG H8 H 1 7.621 . . 1 . . . . A 6 DG H8 . 36267 1 55 . 1 . 1 7 7 DT H1' H 1 6.353 . . 1 . . . . A 7 DT H1' . 36267 1 56 . 1 . 1 7 7 DT H2' H 1 2.268 . . . . . . . A 7 DT H2' . 36267 1 57 . 1 . 1 7 7 DT H2'' H 1 2.554 . . . . . . . A 7 DT H2'' . 36267 1 58 . 1 . 1 7 7 DT H3' H 1 4.751 . . 1 . . . . A 7 DT H3' . 36267 1 59 . 1 . 1 7 7 DT H4' H 1 4.309 . . 1 . . . . A 7 DT H4' . 36267 1 60 . 1 . 1 7 7 DT H5' H 1 4.057 . . . . . . . A 7 DT H5' . 36267 1 61 . 1 . 1 7 7 DT H5'' H 1 4.173 . . . . . . . A 7 DT H5'' . 36267 1 62 . 1 . 1 7 7 DT H6 H 1 7.750 . . 1 . . . . A 7 DT H6 . 36267 1 63 . 1 . 1 7 7 DT H71 H 1 1.911 . . 1 . . . . A 7 DT H71 . 36267 1 64 . 1 . 1 7 7 DT H72 H 1 1.911 . . 1 . . . . A 7 DT H72 . 36267 1 65 . 1 . 1 7 7 DT H73 H 1 1.911 . . 1 . . . . A 7 DT H73 . 36267 1 66 . 1 . 1 8 8 DT H1' H 1 6.461 . . 1 . . . . A 8 DT H1' . 36267 1 67 . 1 . 1 8 8 DT H2' H 1 2.565 . . . . . . . A 8 DT H2' . 36267 1 68 . 1 . 1 8 8 DT H2'' H 1 2.450 . . . . . . . A 8 DT H2'' . 36267 1 69 . 1 . 1 8 8 DT H3' H 1 5.011 . . 1 . . . . A 8 DT H3' . 36267 1 70 . 1 . 1 8 8 DT H4' H 1 4.462 . . 1 . . . . A 8 DT H4' . 36267 1 71 . 1 . 1 8 8 DT H5' H 1 4.170 . . . . . . . A 8 DT H5' . 36267 1 72 . 1 . 1 8 8 DT H5'' H 1 4.170 . . . . . . . A 8 DT H5'' . 36267 1 73 . 1 . 1 8 8 DT H6 H 1 7.823 . . 1 . . . . A 8 DT H6 . 36267 1 74 . 1 . 1 8 8 DT H71 H 1 2.005 . . 1 . . . . A 8 DT H71 . 36267 1 75 . 1 . 1 8 8 DT H72 H 1 2.005 . . 1 . . . . A 8 DT H72 . 36267 1 76 . 1 . 1 8 8 DT H73 H 1 2.005 . . 1 . . . . A 8 DT H73 . 36267 1 77 . 1 . 1 9 9 DA H1' H 1 6.351 . . 1 . . . . A 9 DA H1' . 36267 1 78 . 1 . 1 9 9 DA H2 H 1 7.950 . . 1 . . . . A 9 DA H2 . 36267 1 79 . 1 . 1 9 9 DA H2' H 1 2.373 . . . . . . . A 9 DA H2' . 36267 1 80 . 1 . 1 9 9 DA H2'' H 1 2.373 . . . . . . . A 9 DA H2'' . 36267 1 81 . 1 . 1 9 9 DA H3' H 1 4.852 . . 1 . . . . A 9 DA H3' . 36267 1 82 . 1 . 1 9 9 DA H4' H 1 4.520 . . 1 . . . . A 9 DA H4' . 36267 1 83 . 1 . 1 9 9 DA H5' H 1 4.129 . . . . . . . A 9 DA H5' . 36267 1 84 . 1 . 1 9 9 DA H5'' H 1 4.129 . . . . . . . A 9 DA H5'' . 36267 1 85 . 1 . 1 9 9 DA H8 H 1 8.294 . . 1 . . . . A 9 DA H8 . 36267 1 86 . 1 . 1 10 10 DG H1 H 1 11.78 . . 1 . . . . A 10 DG H1 . 36267 1 87 . 1 . 1 10 10 DG H1' H 1 5.640 . . 1 . . . . A 10 DG H1' . 36267 1 88 . 1 . 1 10 10 DG H2' H 1 3.149 . . . . . . . A 10 DG H2' . 36267 1 89 . 1 . 1 10 10 DG H2'' H 1 2.791 . . . . . . . A 10 DG H2'' . 36267 1 90 . 1 . 1 10 10 DG H3' H 1 4.773 . . 1 . . . . A 10 DG H3' . 36267 1 91 . 1 . 1 10 10 DG H4' H 1 4.280 . . 1 . . . . A 10 DG H4' . 36267 1 92 . 1 . 1 10 10 DG H5' H 1 4.152 . . . . . . . A 10 DG H5' . 36267 1 93 . 1 . 1 10 10 DG H5'' H 1 4.152 . . . . . . . A 10 DG H5'' . 36267 1 94 . 1 . 1 10 10 DG H8 H 1 7.385 . . 1 . . . . A 10 DG H8 . 36267 1 95 . 1 . 1 11 11 DG H1 H 1 12.04 . . 1 . . . . A 11 DG H1 . 36267 1 96 . 1 . 1 11 11 DG H1' H 1 5.531 . . 1 . . . . A 11 DG H1' . 36267 1 97 . 1 . 1 11 11 DG H2' H 1 2.499 . . . . . . . A 11 DG H2' . 36267 1 98 . 1 . 1 11 11 DG H2'' H 1 2.499 . . . . . . . A 11 DG H2'' . 36267 1 99 . 1 . 1 11 11 DG H3' H 1 4.941 . . 1 . . . . A 11 DG H3' . 36267 1 100 . 1 . 1 11 11 DG H4' H 1 4.280 . . 1 . . . . A 11 DG H4' . 36267 1 101 . 1 . 1 11 11 DG H5' H 1 4.143 . . . . . . . A 11 DG H5' . 36267 1 102 . 1 . 1 11 11 DG H5'' H 1 4.143 . . . . . . . A 11 DG H5'' . 36267 1 103 . 1 . 1 11 11 DG H8 H 1 7.813 . . 1 . . . . A 11 DG H8 . 36267 1 104 . 1 . 1 12 12 DG H1 H 1 11.16 . . 1 . . . . A 12 DG H1 . 36267 1 105 . 1 . 1 12 12 DG H1' H 1 6.200 . . 1 . . . . A 12 DG H1' . 36267 1 106 . 1 . 1 12 12 DG H2' H 1 2.541 . . . . . . . A 12 DG H2' . 36267 1 107 . 1 . 1 12 12 DG H2'' H 1 2.491 . . . . . . . A 12 DG H2'' . 36267 1 108 . 1 . 1 12 12 DG H3' H 1 4.952 . . 1 . . . . A 12 DG H3' . 36267 1 109 . 1 . 1 12 12 DG H4' H 1 4.456 . . 1 . . . . A 12 DG H4' . 36267 1 110 . 1 . 1 12 12 DG H5' H 1 4.083 . . . . . . . A 12 DG H5' . 36267 1 111 . 1 . 1 12 12 DG H5'' H 1 4.183 . . . . . . . A 12 DG H5'' . 36267 1 112 . 1 . 1 12 12 DG H8 H 1 7.790 . . 1 . . . . A 12 DG H8 . 36267 1 113 . 1 . 1 13 13 DT H1' H 1 6.157 . . 1 . . . . A 13 DT H1' . 36267 1 114 . 1 . 1 13 13 DT H2' H 1 2.282 . . . . . . . A 13 DT H2' . 36267 1 115 . 1 . 1 13 13 DT H2'' H 1 2.379 . . . . . . . A 13 DT H2'' . 36267 1 116 . 1 . 1 13 13 DT H3' H 1 4.632 . . 1 . . . . A 13 DT H3' . 36267 1 117 . 1 . 1 13 13 DT H4' H 1 4.110 . . 1 . . . . A 13 DT H4' . 36267 1 118 . 1 . 1 13 13 DT H5' H 1 3.992 . . . . . . . A 13 DT H5' . 36267 1 119 . 1 . 1 13 13 DT H5'' H 1 3.992 . . . . . . . A 13 DT H5'' . 36267 1 120 . 1 . 1 13 13 DT H6 H 1 7.471 . . 1 . . . . A 13 DT H6 . 36267 1 121 . 1 . 1 13 13 DT H71 H 1 1.780 . . 1 . . . . A 13 DT H71 . 36267 1 122 . 1 . 1 13 13 DT H72 H 1 1.780 . . 1 . . . . A 13 DT H72 . 36267 1 123 . 1 . 1 13 13 DT H73 H 1 1.780 . . 1 . . . . A 13 DT H73 . 36267 1 124 . 1 . 1 14 14 DT H1' H 1 5.244 . . 1 . . . . A 14 DT H1' . 36267 1 125 . 1 . 1 14 14 DT H2' H 1 1.235 . . . . . . . A 14 DT H2' . 36267 1 126 . 1 . 1 14 14 DT H2'' H 1 2.023 . . . . . . . A 14 DT H2'' . 36267 1 127 . 1 . 1 14 14 DT H3' H 1 4.411 . . 1 . . . . A 14 DT H3' . 36267 1 128 . 1 . 1 14 14 DT H4' H 1 3.855 . . 1 . . . . A 14 DT H4' . 36267 1 129 . 1 . 1 14 14 DT H5' H 1 3.475 . . . . . . . A 14 DT H5' . 36267 1 130 . 1 . 1 14 14 DT H5'' H 1 3.712 . . . . . . . A 14 DT H5'' . 36267 1 131 . 1 . 1 14 14 DT H6 H 1 6.566 . . 1 . . . . A 14 DT H6 . 36267 1 132 . 1 . 1 14 14 DT H71 H 1 1.203 . . 1 . . . . A 14 DT H71 . 36267 1 133 . 1 . 1 14 14 DT H72 H 1 1.203 . . 1 . . . . A 14 DT H72 . 36267 1 134 . 1 . 1 14 14 DT H73 H 1 1.203 . . 1 . . . . A 14 DT H73 . 36267 1 135 . 1 . 1 15 15 DA H1' H 1 6.071 . . 1 . . . . A 15 DA H1' . 36267 1 136 . 1 . 1 15 15 DA H2 H 1 7.642 . . 1 . . . . A 15 DA H2 . 36267 1 137 . 1 . 1 15 15 DA H2' H 1 2.178 . . . . . . . A 15 DA H2' . 36267 1 138 . 1 . 1 15 15 DA H2'' H 1 2.454 . . . . . . . A 15 DA H2'' . 36267 1 139 . 1 . 1 15 15 DA H3' H 1 4.581 . . 1 . . . . A 15 DA H3' . 36267 1 140 . 1 . 1 15 15 DA H4' H 1 4.027 . . 1 . . . . A 15 DA H4' . 36267 1 141 . 1 . 1 15 15 DA H5' H 1 2.738 . . . . . . . A 15 DA H5' . 36267 1 142 . 1 . 1 15 15 DA H5'' H 1 3.300 . . . . . . . A 15 DA H5'' . 36267 1 143 . 1 . 1 15 15 DA H8 H 1 7.652 . . 1 . . . . A 15 DA H8 . 36267 1 144 . 1 . 1 16 16 DG H1 H 1 11.10 . . 1 . . . . A 16 DG H1 . 36267 1 145 . 1 . 1 16 16 DG H1' H 1 5.969 . . 1 . . . . A 16 DG H1' . 36267 1 146 . 1 . 1 16 16 DG H2' H 1 3.347 . . . . . . . A 16 DG H2' . 36267 1 147 . 1 . 1 16 16 DG H2'' H 1 2.856 . . . . . . . A 16 DG H2'' . 36267 1 148 . 1 . 1 16 16 DG H3' H 1 4.756 . . 1 . . . . A 16 DG H3' . 36267 1 149 . 1 . 1 16 16 DG H4' H 1 4.219 . . 1 . . . . A 16 DG H4' . 36267 1 150 . 1 . 1 16 16 DG H5' H 1 4.159 . . . . . . . A 16 DG H5' . 36267 1 151 . 1 . 1 16 16 DG H5'' H 1 4.159 . . . . . . . A 16 DG H5'' . 36267 1 152 . 1 . 1 16 16 DG H8 H 1 7.196 . . 1 . . . . A 16 DG H8 . 36267 1 153 . 1 . 1 17 17 DG H1 H 1 10.90 . . 1 . . . . A 17 DG H1 . 36267 1 154 . 1 . 1 17 17 DG H1' H 1 5.677 . . 1 . . . . A 17 DG H1' . 36267 1 155 . 1 . 1 17 17 DG H2' H 1 2.336 . . . . . . . A 17 DG H2' . 36267 1 156 . 1 . 1 17 17 DG H2'' H 1 2.336 . . . . . . . A 17 DG H2'' . 36267 1 157 . 1 . 1 17 17 DG H3' H 1 4.881 . . 1 . . . . A 17 DG H3' . 36267 1 158 . 1 . 1 17 17 DG H4' H 1 4.363 . . 1 . . . . A 17 DG H4' . 36267 1 159 . 1 . 1 17 17 DG H5' H 1 4.131 . . . . . . . A 17 DG H5' . 36267 1 160 . 1 . 1 17 17 DG H5'' H 1 4.131 . . . . . . . A 17 DG H5'' . 36267 1 161 . 1 . 1 17 17 DG H8 H 1 7.263 . . 1 . . . . A 17 DG H8 . 36267 1 162 . 1 . 1 18 18 DG H1 H 1 11.55 . . 1 . . . . A 18 DG H1 . 36267 1 163 . 1 . 1 18 18 DG H1' H 1 6.003 . . 1 . . . . A 18 DG H1' . 36267 1 164 . 1 . 1 18 18 DG H2' H 1 2.719 . . . . . . . A 18 DG H2' . 36267 1 165 . 1 . 1 18 18 DG H2'' H 1 2.641 . . . . . . . A 18 DG H2'' . 36267 1 166 . 1 . 1 18 18 DG H3' H 1 5.116 . . 1 . . . . A 18 DG H3' . 36267 1 167 . 1 . 1 18 18 DG H4' H 1 4.377 . . 1 . . . . A 18 DG H4' . 36267 1 168 . 1 . 1 18 18 DG H5' H 1 4.135 . . . . . . . A 18 DG H5' . 36267 1 169 . 1 . 1 18 18 DG H5'' H 1 4.285 . . . . . . . A 18 DG H5'' . 36267 1 170 . 1 . 1 18 18 DG H8 H 1 7.491 . . 1 . . . . A 18 DG H8 . 36267 1 171 . 1 . 1 19 19 DT H1' H 1 6.310 . . 1 . . . . A 19 DT H1' . 36267 1 172 . 1 . 1 19 19 DT H2' H 1 2.387 . . . . . . . A 19 DT H2' . 36267 1 173 . 1 . 1 19 19 DT H2'' H 1 2.507 . . . . . . . A 19 DT H2'' . 36267 1 174 . 1 . 1 19 19 DT H3' H 1 4.913 . . 1 . . . . A 19 DT H3' . 36267 1 175 . 1 . 1 19 19 DT H4' H 1 4.390 . . 1 . . . . A 19 DT H4' . 36267 1 176 . 1 . 1 19 19 DT H5' H 1 4.180 . . . . . . . A 19 DT H5' . 36267 1 177 . 1 . 1 19 19 DT H5'' H 1 4.180 . . . . . . . A 19 DT H5'' . 36267 1 178 . 1 . 1 19 19 DT H6 H 1 7.770 . . 1 . . . . A 19 DT H6 . 36267 1 179 . 1 . 1 19 19 DT H71 H 1 1.881 . . 1 . . . . A 19 DT H71 . 36267 1 180 . 1 . 1 19 19 DT H72 H 1 1.881 . . 1 . . . . A 19 DT H72 . 36267 1 181 . 1 . 1 19 19 DT H73 H 1 1.881 . . 1 . . . . A 19 DT H73 . 36267 1 182 . 1 . 1 20 20 DT H1' H 1 5.850 . . 1 . . . . A 20 DT H1' . 36267 1 183 . 1 . 1 20 20 DT H2' H 1 0.757 . . . . . . . A 20 DT H2' . 36267 1 184 . 1 . 1 20 20 DT H2'' H 1 1.560 . . . . . . . A 20 DT H2'' . 36267 1 185 . 1 . 1 20 20 DT H3' H 1 4.653 . . 1 . . . . A 20 DT H3' . 36267 1 186 . 1 . 1 20 20 DT H4' H 1 4.100 . . 1 . . . . A 20 DT H4' . 36267 1 187 . 1 . 1 20 20 DT H5' H 1 3.740 . . . . . . . A 20 DT H5' . 36267 1 188 . 1 . 1 20 20 DT H5'' H 1 3.740 . . . . . . . A 20 DT H5'' . 36267 1 189 . 1 . 1 20 20 DT H6 H 1 6.860 . . 1 . . . . A 20 DT H6 . 36267 1 190 . 1 . 1 20 20 DT H71 H 1 1.186 . . 1 . . . . A 20 DT H71 . 36267 1 191 . 1 . 1 20 20 DT H72 H 1 1.186 . . 1 . . . . A 20 DT H72 . 36267 1 192 . 1 . 1 20 20 DT H73 H 1 1.186 . . 1 . . . . A 20 DT H73 . 36267 1 193 . 1 . 1 21 21 DA H1' H 1 6.221 . . 1 . . . . A 21 DA H1' . 36267 1 194 . 1 . 1 21 21 DA H2 H 1 7.492 . . 1 . . . . A 21 DA H2 . 36267 1 195 . 1 . 1 21 21 DA H2' H 1 2.998 . . . . . . . A 21 DA H2' . 36267 1 196 . 1 . 1 21 21 DA H2'' H 1 2.754 . . . . . . . A 21 DA H2'' . 36267 1 197 . 1 . 1 21 21 DA H3' H 1 5.041 . . 1 . . . . A 21 DA H3' . 36267 1 198 . 1 . 1 21 21 DA H4' H 1 4.347 . . 1 . . . . A 21 DA H4' . 36267 1 199 . 1 . 1 21 21 DA H5' H 1 4.048 . . . . . . . A 21 DA H5' . 36267 1 200 . 1 . 1 21 21 DA H5'' H 1 4.048 . . . . . . . A 21 DA H5'' . 36267 1 201 . 1 . 1 21 21 DA H8 H 1 8.192 . . 1 . . . . A 21 DA H8 . 36267 1 202 . 1 . 1 22 22 DG H1 H 1 10.98 . . 1 . . . . A 22 DG H1 . 36267 1 203 . 1 . 1 22 22 DG H1' H 1 5.717 . . 1 . . . . A 22 DG H1' . 36267 1 204 . 1 . 1 22 22 DG H2' H 1 3.051 . . . . . . . A 22 DG H2' . 36267 1 205 . 1 . 1 22 22 DG H2'' H 1 2.725 . . . . . . . A 22 DG H2'' . 36267 1 206 . 1 . 1 22 22 DG H3' H 1 4.810 . . 1 . . . . A 22 DG H3' . 36267 1 207 . 1 . 1 22 22 DG H4' H 1 4.360 . . 1 . . . . A 22 DG H4' . 36267 1 208 . 1 . 1 22 22 DG H5' H 1 4.152 . . . . . . . A 22 DG H5' . 36267 1 209 . 1 . 1 22 22 DG H5'' H 1 4.152 . . . . . . . A 22 DG H5'' . 36267 1 210 . 1 . 1 22 22 DG H8 H 1 6.915 . . 1 . . . . A 22 DG H8 . 36267 1 211 . 1 . 1 23 23 DG H1 H 1 11.31 . . 1 . . . . A 23 DG H1 . 36267 1 212 . 1 . 1 23 23 DG H1' H 1 5.650 . . 1 . . . . A 23 DG H1' . 36267 1 213 . 1 . 1 23 23 DG H2' H 1 2.530 . . . . . . . A 23 DG H2' . 36267 1 214 . 1 . 1 23 23 DG H2'' H 1 2.530 . . . . . . . A 23 DG H2'' . 36267 1 215 . 1 . 1 23 23 DG H3' H 1 4.962 . . 1 . . . . A 23 DG H3' . 36267 1 216 . 1 . 1 23 23 DG H4' H 1 4.365 . . 1 . . . . A 23 DG H4' . 36267 1 217 . 1 . 1 23 23 DG H5' H 1 4.164 . . . . . . . A 23 DG H5' . 36267 1 218 . 1 . 1 23 23 DG H5'' H 1 4.164 . . . . . . . A 23 DG H5'' . 36267 1 219 . 1 . 1 23 23 DG H8 H 1 7.881 . . 1 . . . . A 23 DG H8 . 36267 1 220 . 1 . 1 24 24 DG H1 H 1 10.51 . . 1 . . . . A 24 DG H1 . 36267 1 221 . 1 . 1 24 24 DG H1' H 1 5.766 . . 1 . . . . A 24 DG H1' . 36267 1 222 . 1 . 1 24 24 DG H2' H 1 1.950 . . . . . . . A 24 DG H2' . 36267 1 223 . 1 . 1 24 24 DG H2'' H 1 2.333 . . . . . . . A 24 DG H2'' . 36267 1 224 . 1 . 1 24 24 DG H3' H 1 4.799 . . 1 . . . . A 24 DG H3' . 36267 1 225 . 1 . 1 24 24 DG H4' H 1 4.280 . . 1 . . . . A 24 DG H4' . 36267 1 226 . 1 . 1 24 24 DG H5' H 1 4.135 . . . . . . . A 24 DG H5' . 36267 1 227 . 1 . 1 24 24 DG H5'' H 1 4.135 . . . . . . . A 24 DG H5'' . 36267 1 228 . 1 . 1 24 24 DG H8 H 1 7.233 . . 1 . . . . A 24 DG H8 . 36267 1 229 . 1 . 1 25 25 DA H1' H 1 5.880 . . 1 . . . . A 25 DA H1' . 36267 1 230 . 1 . 1 25 25 DA H2 H 1 7.390 . . 1 . . . . A 25 DA H2 . 36267 1 231 . 1 . 1 25 25 DA H2' H 1 2.393 . . . . . . . A 25 DA H2' . 36267 1 232 . 1 . 1 25 25 DA H2'' H 1 2.393 . . . . . . . A 25 DA H2'' . 36267 1 233 . 1 . 1 25 25 DA H3' H 1 4.829 . . 1 . . . . A 25 DA H3' . 36267 1 234 . 1 . 1 25 25 DA H4' H 1 4.175 . . 1 . . . . A 25 DA H4' . 36267 1 235 . 1 . 1 25 25 DA H5' H 1 4.002 . . . . . . . A 25 DA H5' . 36267 1 236 . 1 . 1 25 25 DA H5'' H 1 4.002 . . . . . . . A 25 DA H5'' . 36267 1 237 . 1 . 1 25 25 DA H8 H 1 7.660 . . 1 . . . . A 25 DA H8 . 36267 1 238 . 1 . 1 26 26 DA H1' H 1 6.098 . . 1 . . . . A 26 DA H1' . 36267 1 239 . 1 . 1 26 26 DA H2 H 1 6.957 . . 1 . . . . A 26 DA H2 . 36267 1 240 . 1 . 1 26 26 DA H2' H 1 2.538 . . . . . . . A 26 DA H2' . 36267 1 241 . 1 . 1 26 26 DA H2'' H 1 2.352 . . . . . . . A 26 DA H2'' . 36267 1 242 . 1 . 1 26 26 DA H3' H 1 4.534 . . 1 . . . . A 26 DA H3' . 36267 1 243 . 1 . 1 26 26 DA H4' H 1 4.074 . . 1 . . . . A 26 DA H4' . 36267 1 244 . 1 . 1 26 26 DA H5' H 1 3.987 . . . . . . . A 26 DA H5' . 36267 1 245 . 1 . 1 26 26 DA H5'' H 1 3.987 . . . . . . . A 26 DA H5'' . 36267 1 246 . 1 . 1 26 26 DA H8 H 1 8.053 . . 1 . . . . A 26 DA H8 . 36267 1 stop_ save_