data_36626 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36626 _Entry.Title ; Solution structure of d(CGATCG)2-Baicalein complex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-12-15 _Entry.Accession_date 2023-12-15 _Entry.Last_release_date 2025-10-29 _Entry.Original_release_date 2025-10-29 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.0.16 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 M. Nair M. S. . . 36626 2 S. Kumar S. . . . 36626 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 36626 'DNA-ligand complex' . 36626 Oncogene . 36626 flavone . 36626 'gene regulation' . 36626 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36626 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 129 36626 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 . . 2026-02-06 . original BMRB . 36626 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 36623 'Solution NMR structure of DNA sequence d(CGATCG)2' 36626 PDB 8XGW 'BMRB Entry Tracking System' 36626 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36626 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Solution structure of d(CACGTG)2-Baicalein complex ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 . _Citation.Page_last . _Citation.Year . _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 M. Nair M. S. . . 36626 1 2 S. Kumar S. . . . 36626 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36626 _Assembly.ID 1 _Assembly.Name 'd(CGATCG)2-Baicalein complex' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _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 7507.105 _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 1 $entity_1 A A yes . . . A . 'Baicalein (5,6,7-trihydroxyflavone)' 36626 1 2 entity_1_2 1 $entity_1 B B yes . . . A . 'Baicalein (5,6,7-trihydroxyflavone)' 36626 1 3 entity_3WL 2 $entity_3WL C A yes . . . . . . 36626 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 . . 36626 1 . 1 1 2 DA 2 . A 2 DA . middle . . 36626 1 . 1 1 3 DC 3 . A 3 DC . middle . . 36626 1 . 1 1 4 DG 4 . A 4 DG . middle . . 36626 1 . 1 1 5 DT 5 . A 5 DT . middle . . 36626 1 . 1 1 6 DG 6 . A 6 DG . end . . 36626 1 . 2 1 1 DC 1 . B 7 DC . start . . 36626 1 . 2 1 2 DA 2 . B 8 DA . middle . . 36626 1 . 2 1 3 DC 3 . B 9 DC . middle . . 36626 1 . 2 1 4 DG 4 . B 10 DG . middle . . 36626 1 . 2 1 5 DT 5 . B 11 DT . middle . . 36626 1 . 2 1 6 DG 6 . B 12 DG . end . . 36626 1 . 3 2 1 3WL 1 . A 101 3WL . . . . 36626 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36626 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name "DNA (5'-D(*CP*AP*CP*GP*TP*G)-3')" _Entity.Type polymer _Entity.Polymer_common_type DNA _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; CACGTG ; _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 12 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1809.217 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Baicalein (5,6,7-trihydroxyflavone)' _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 . 36626 1 2 2 DA . 36626 1 3 3 DC . 36626 1 4 4 DG . 36626 1 5 5 DT . 36626 1 6 6 DG . 36626 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 36626 1 . DA 2 2 36626 1 . DC 3 3 36626 1 . DG 4 4 36626 1 . DT 5 5 36626 1 . DG 6 6 36626 1 stop_ save_ save_entity_3WL _Entity.Sf_category entity _Entity.Sf_framecode entity_3WL _Entity.Entry_ID 36626 _Entity.ID 2 _Entity.BMRB_code 3WL _Entity.Name 5,6,7-trihydroxy-2-phenyl-4H-chromen-4-one _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 3WL _Entity.Nonpolymer_comp_label $chem_comp_3WL _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 270.237 _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 3WL $chem_comp_3WL 36626 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 36626 _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' . . . . . . . . . . . . . . . . . . . . 36626 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 36626 _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 . . . . . . . . . . . . . . . 36626 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_3WL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_3WL _Chem_comp.Entry_ID 36626 _Chem_comp.ID 3WL _Chem_comp.Provenance PDB _Chem_comp.Name 5,6,7-trihydroxy-2-phenyl-4H-chromen-4-one _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code 3WL _Chem_comp.PDB_code 3WL _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 3WL _Chem_comp.Number_atoms_all 30 _Chem_comp.Number_atoms_nh 20 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H _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 Baicalein _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C15 H10 O5' _Chem_comp.Formula_weight 270.237 _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 4X2A _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID FXNFHKRTJBSTCS-UHFFFAOYSA-N InChIKey InChI 1.03 36626 3WL InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H InChI InChI 1.03 36626 3WL O=C1c3c(O)c(O)c(O)cc3OC(=C1)c2ccccc2 SMILES ACDLabs 12.01 36626 3WL Oc1cc2OC(=CC(=O)c2c(O)c1O)c3ccccc3 SMILES CACTVS 3.385 36626 3WL Oc1cc2OC(=CC(=O)c2c(O)c1O)c3ccccc3 SMILES_CANONICAL CACTVS 3.385 36626 3WL c1ccc(cc1)C2=CC(=O)c3c(cc(c(c3O)O)O)O2 SMILES 'OpenEye OEToolkits' 1.9.2 36626 3WL c1ccc(cc1)C2=CC(=O)c3c(cc(c(c3O)O)O)O2 SMILES_CANONICAL 'OpenEye OEToolkits' 1.9.2 36626 3WL 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 5,6,7-trihydroxy-2-phenyl-4H-chromen-4-one 'SYSTEMATIC NAME' ACDLabs 12.01 36626 3WL 5,6,7-tris(oxidanyl)-2-phenyl-chromen-4-one 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.9.2 36626 3WL 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 C4 C4 C4 C1 . C . . N 0 . . . 1 Y N . . . . -13.161 . -5.353 . -3.130 . -3.365 1.412 -0.002 1 . 36626 3WL C5 C5 C5 C2 . C . . N 0 . . . 1 Y N . . . . -14.329 . -5.761 . -3.751 . -4.720 1.666 -0.009 2 . 36626 3WL C6 C6 C6 C3 . C . . N 0 . . . 1 N N . . . . -11.520 . -5.511 . -1.272 . -1.454 -0.186 0.005 3 . 36626 3WL C7 C7 C7 C4 . C . . N 0 . . . 1 N N . . . . -10.494 . -4.839 . -1.839 . -1.038 -1.480 0.003 4 . 36626 3WL C8 C8 C8 C5 . C . . N 0 . . . 1 N N . . . . -9.317 . -4.463 . -1.100 . 0.349 -1.767 -0.001 5 . 36626 3WL C10 C10 C10 C6 . C . . N 0 . . . 1 Y N . . . . -8.238 . -4.570 . 1.165 . 2.664 -0.816 -0.007 6 . 36626 3WL C13 C13 C13 C7 . C . . N 0 . . . 1 Y N . . . . -10.462 . -5.957 . 2.149 . 1.597 1.766 -0.002 7 . 36626 3WL O O O O1 . O . . N 0 . . . 1 N N . . . . -8.377 . -3.847 . -1.622 . 0.758 -2.917 -0.003 8 . 36626 3WL C9 C9 C9 C8 . C . . N 0 . . . 1 Y N . . . . -9.312 . -4.860 . 0.302 . 1.277 -0.624 -0.003 9 . 36626 3WL C14 C14 C14 C9 . C . . N 0 . . . 1 Y N . . . . -10.407 . -5.554 . 0.829 . 0.741 0.675 -0.001 10 . 36626 3WL C12 C12 C12 C10 . C . . N 0 . . . 1 Y N . . . . -9.399 . -5.666 . 2.987 . 2.969 1.573 -0.006 11 . 36626 3WL O2 O2 O2 O2 . O . . N 0 . . . 1 N N . . . . -9.421 . -6.048 . 4.291 . 3.800 2.647 -0.006 12 . 36626 3WL C11 C11 C11 C11 . C . . N 0 . . . 1 Y N . . . . -8.286 . -4.975 . 2.507 . 3.504 0.286 -0.009 13 . 36626 3WL O3 O3 O3 O3 . O . . N 0 . . . 1 N N . . . . -7.239 . -4.687 . 3.323 . 4.855 0.111 -0.012 14 . 36626 3WL O4 O4 O4 O4 . O . . N 0 . . . 1 N N . . . . -7.139 . -3.900 . 0.731 . 3.182 -2.072 -0.008 15 . 36626 3WL O1 O1 O1 O5 . O . . N 0 . . . 1 N N . . . . -11.499 . -5.875 . 0.045 . -0.598 0.848 0.003 16 . 36626 3WL C3 C3 C3 C12 . C . . N 0 . . . 1 Y N . . . . -12.757 . -5.940 . -1.935 . -2.904 0.093 0.002 17 . 36626 3WL C2 C2 C2 C13 . C . . N 0 . . . 1 Y N . . . . -13.549 . -6.940 . -1.380 . -3.821 -0.960 0.004 18 . 36626 3WL C1 C1 C1 C14 . C . . N 0 . . . 1 Y N . . . . -14.715 . -7.341 . -2.008 . -5.174 -0.692 0.002 19 . 36626 3WL C C C C15 . C . . N 0 . . . 1 Y N . . . . -15.105 . -6.753 . -3.192 . -5.624 0.617 -0.012 20 . 36626 3WL H1 H1 H1 H1 . H . . N 0 . . . 1 N N . . . . -12.560 . -4.574 . -3.576 . -2.661 2.231 -0.004 21 . 36626 3WL H2 H2 H2 H2 . H . . N 0 . . . 1 N N . . . . -14.634 . -5.299 . -4.679 . -5.078 2.685 -0.012 22 . 36626 3WL H3 H3 H3 H3 . H . . N 0 . . . 1 N N . . . . -10.559 . -4.574 . -2.884 . -1.760 -2.283 0.004 23 . 36626 3WL H4 H4 H4 H4 . H . . N 0 . . . 1 N N . . . . -11.323 . -6.492 . 2.522 . 1.194 2.768 0.000 24 . 36626 3WL H5 H5 H5 H5 . H . . N 0 . . . 1 N N . . . . -8.619 . -5.769 . 4.717 . 4.043 2.957 0.877 25 . 36626 3WL H6 H6 H6 H6 . H . . N 0 . . . 1 N N . . . . -7.415 . -5.022 . 4.195 . 5.242 0.061 -0.897 26 . 36626 3WL H7 H7 H7 H7 . H . . N 0 . . . 1 N N . . . . -7.240 . -3.688 . -0.190 . 3.335 -2.435 0.874 27 . 36626 3WL H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . -13.252 . -7.407 . -0.452 . -3.472 -1.982 0.007 28 . 36626 3WL H9 H9 H9 H9 . H . . N 0 . . . 1 N N . . . . -15.322 . -8.118 . -1.568 . -5.885 -1.505 0.004 29 . 36626 3WL H10 H10 H10 H10 . H . . N 0 . . . 1 N N . . . . -16.015 . -7.069 . -3.680 . -6.684 0.822 -0.017 30 . 36626 3WL 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 C5 C Y N 1 . 36626 3WL 2 . SING C5 C4 Y N 2 . 36626 3WL 3 . SING C C1 Y N 3 . 36626 3WL 4 . DOUB C4 C3 Y N 4 . 36626 3WL 5 . DOUB C1 C2 Y N 5 . 36626 3WL 6 . SING C3 C2 Y N 6 . 36626 3WL 7 . SING C3 C6 N N 7 . 36626 3WL 8 . DOUB C7 C6 N N 8 . 36626 3WL 9 . SING C7 C8 N N 9 . 36626 3WL 10 . DOUB O C8 N N 10 . 36626 3WL 11 . SING C6 O1 N N 11 . 36626 3WL 12 . SING C8 C9 N N 12 . 36626 3WL 13 . SING O1 C14 N N 13 . 36626 3WL 14 . DOUB C9 C14 Y N 14 . 36626 3WL 15 . SING C9 C10 Y N 15 . 36626 3WL 16 . SING O4 C10 N N 16 . 36626 3WL 17 . SING C14 C13 Y N 17 . 36626 3WL 18 . DOUB C10 C11 Y N 18 . 36626 3WL 19 . DOUB C13 C12 Y N 19 . 36626 3WL 20 . SING C11 C12 Y N 20 . 36626 3WL 21 . SING C11 O3 N N 21 . 36626 3WL 22 . SING C12 O2 N N 22 . 36626 3WL 23 . SING C4 H1 N N 23 . 36626 3WL 24 . SING C5 H2 N N 24 . 36626 3WL 25 . SING C7 H3 N N 25 . 36626 3WL 26 . SING C13 H4 N N 26 . 36626 3WL 27 . SING O2 H5 N N 27 . 36626 3WL 28 . SING O3 H6 N N 28 . 36626 3WL 29 . SING O4 H7 N N 29 . 36626 3WL 30 . SING C2 H8 N N 30 . 36626 3WL 31 . SING C1 H9 N N 31 . 36626 3WL 32 . SING C H10 N N 32 . 36626 3WL stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 36626 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '2.56 % w/v Hexamer DNA-Baicalein, 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 'Hexamer DNA-Baicalein' 'natural abundance' 1 $assembly 1 $entity_1 . DNA 2.56 . . '% w/v' . . . . 36626 1 2 . 'natural abundance' . . . . . salt 10.0 . . mM . . . . 36626 1 3 . 'natural abundance' . . . . . buffer 20.0 . . mM . . . . 36626 1 4 H2O 'natural abundance' . . . . . solvent 90.0 . . % . . . . 36626 1 5 D2O [U-2H] . . . . . solvent 10.0 . . % . . . . 36626 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 36626 _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 36626 1 pH 7.2 . pH 36626 1 pressure 1 . atm 36626 1 temperature 300 . K 36626 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36626 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version 4.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 36626 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 36626 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36626 _Software.ID 2 _Software.Type . _Software.Name Amber _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 36626 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 36626 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 36626 _Software.ID 3 _Software.Type . _Software.Name AmberTools _Software.Version 18 _Software.DOI . _Software.Details ; D.A. Case, I.Y. Ben-Shalom, S.R. Brozell, D.S. Cerutti, T.E. Cheatham, III, V.W.D. Cruzeiro, T.A. Darden, R.E. Duke, D. Ghoreishi, M.K. Gilson, H. Gohlke, A.W. Goetz, D. Greene, R Harris, N. Homeyer, Y. Huang, S. Izadi, A. Kovalenko, T. Kurtzman, T.S. Lee, S. LeGrand, P. Li, C. Lin, J. Liu, T. Luchko, R. Luo, D.J. Mermelstein, K.M. Merz, Y. Miao, G. Monard, C. Nguyen, H. Nguyen, I. Omelyan, A. Onufriev, F. Pan, R. Qi, D.R. Roe, A. Roitberg, C. Sagui, S. Schott-Verdugo, J. Shen, C.L. Simmerling, J. Smith, R. SalomonFerrer, J. Swails, R.C. Walker, J. Wang, H. Wei, R.M. Wolf, X. Wu, L. Xiao, D.M. York and P.A. Kollman (2018), AMBER 2018, University of California, San Francisco. ; loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Amber . . 36626 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 36626 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 36626 _Software.ID 4 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details ; Bioinformatics. 2015 Apr 15; 31(8):1325-7. 2014 Dec 12. NMRFAM-SPARKY: enhanced software for biomolecular NMR spectroscopy. ; loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID NMRFAM-SPARKY . . 36626 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 36626 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 36626 _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 800 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 36626 _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' . 800 . . . 36626 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 36626 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' . . . . . . . . . . . . . 4 . isotropic . . 2 . . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36626 1 2 '1D 1H' . . . . . . . . . . . . . 4 . isotropic . . 2 . . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36626 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 36626 _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 TSP 'methylene protons' . . . . ppm 0 internal direct 1.0 . . . . . 36626 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 36626 _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_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' 4 . isotropic 36626 1 2 '1D 1H' 4 . isotropic 36626 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 5.47 0.004 . 1 . . . . A 1 DC H1' . 36626 1 2 . 1 . 1 1 1 DC H2' H 1 1.70 0.002 . . . . . . A 1 DC H2' . 36626 1 3 . 1 . 1 1 1 DC H2'' H 1 2.19 0.003 . . . . . . A 1 DC H2'' . 36626 1 4 . 1 . 1 1 1 DC H3' H 1 4.52 0.000 . 1 . . . . A 1 DC H3' . 36626 1 5 . 1 . 1 1 1 DC H4' H 1 3.89 0.000 . 1 . . . . A 1 DC H4' . 36626 1 6 . 1 . 1 1 1 DC H5 H 1 5.69 0.003 . 1 . . . . A 1 DC H5 . 36626 1 7 . 1 . 1 1 1 DC H5' H 1 3.59 0.003 . . . . . . A 1 DC H5' . 36626 1 8 . 1 . 1 1 1 DC H5'' H 1 3.54 0.000 . . . . . . A 1 DC H5'' . 36626 1 9 . 1 . 1 1 1 DC H6 H 1 7.47 0.002 . 1 . . . . A 1 DC H6 . 36626 1 10 . 1 . 1 1 1 DC H41 H 1 6.76 0.000 . . . . . . A 1 DC H41 . 36626 1 11 . 1 . 1 1 1 DC H42 H 1 7.90 0.000 . . . . . . A 1 DC H42 . 36626 1 12 . 1 . 1 2 2 DA H1' H 1 6.05 0.012 . 1 . . . . A 2 DA H1' . 36626 1 13 . 1 . 1 2 2 DA H2 H 1 7.70 0.009 . 1 . . . . A 2 DA H2 . 36626 1 14 . 1 . 1 2 2 DA H2' H 1 2.59 0.001 . . . . . . A 2 DA H2' . 36626 1 15 . 1 . 1 2 2 DA H2'' H 1 2.72 0.001 . . . . . . A 2 DA H2'' . 36626 1 16 . 1 . 1 2 2 DA H3' H 1 4.86 0.000 . 1 . . . . A 2 DA H3' . 36626 1 17 . 1 . 1 2 2 DA H4' H 1 4.24 0.002 . 1 . . . . A 2 DA H4' . 36626 1 18 . 1 . 1 2 2 DA H5' H 1 3.98 0.001 . . . . . . A 2 DA H5' . 36626 1 19 . 1 . 1 2 2 DA H5'' H 1 3.83 0.002 . . . . . . A 2 DA H5'' . 36626 1 20 . 1 . 1 2 2 DA H8 H 1 8.16 0.002 . 1 . . . . A 2 DA H8 . 36626 1 21 . 1 . 1 2 2 DA H61 H 1 6.60 0.077 . . . . . . A 2 DA H61 . 36626 1 22 . 1 . 1 2 2 DA H62 H 1 7.32 0.000 . . . . . . A 2 DA H62 . 36626 1 23 . 1 . 1 3 3 DC H1' H 1 5.44 0.554 . 1 . . . . A 3 DC H1' . 36626 1 24 . 1 . 1 3 3 DC H2' H 1 1.83 0.002 . . . . . . A 3 DC H2' . 36626 1 25 . 1 . 1 3 3 DC H2'' H 1 2.15 0.005 . . . . . . A 3 DC H2'' . 36626 1 26 . 1 . 1 3 3 DC H3' H 1 4.85 0.000 . 1 . . . . A 3 DC H3' . 36626 1 27 . 1 . 1 3 3 DC H4' H 1 4.00 0.015 . 1 . . . . A 3 DC H4' . 36626 1 28 . 1 . 1 3 3 DC H5 H 1 5.13 0.002 . 1 . . . . A 3 DC H5 . 36626 1 29 . 1 . 1 3 3 DC H5' H 1 4.00 0.009 . . . . . . A 3 DC H5' . 36626 1 30 . 1 . 1 3 3 DC H5'' H 1 3.87 0.007 . . . . . . A 3 DC H5'' . 36626 1 31 . 1 . 1 3 3 DC H6 H 1 7.11 0.006 . 1 . . . . A 3 DC H6 . 36626 1 32 . 1 . 1 3 3 DC H41 H 1 6.36 0.064 . . . . . . A 3 DC H41 . 36626 1 33 . 1 . 1 3 3 DC H42 H 1 7.96 0.006 . . . . . . A 3 DC H42 . 36626 1 34 . 1 . 1 4 4 DG H1 H 1 12.52 0.008 . 1 . . . . A 4 DG H1 . 36626 1 35 . 1 . 1 4 4 DG H1' H 1 5.77 0.003 . 1 . . . . A 4 DG H1' . 36626 1 36 . 1 . 1 4 4 DG H2' H 1 2.45 0.003 . . . . . . A 4 DG H2' . 36626 1 37 . 1 . 1 4 4 DG H2'' H 1 2.55 0.002 . . . . . . A 4 DG H2'' . 36626 1 38 . 1 . 1 4 4 DG H3' H 1 4.80 0.001 . 1 . . . . A 4 DG H3' . 36626 1 39 . 1 . 1 4 4 DG H4' H 1 4.19 0.002 . 1 . . . . A 4 DG H4' . 36626 1 40 . 1 . 1 4 4 DG H5' H 1 4.04 0.002 . . . . . . A 4 DG H5' . 36626 1 41 . 1 . 1 4 4 DG H5'' H 1 3.94 0.006 . . . . . . A 4 DG H5'' . 36626 1 42 . 1 . 1 4 4 DG H8 H 1 7.71 0.005 . 1 . . . . A 4 DG H8 . 36626 1 43 . 1 . 1 4 4 DG H21 H 1 6.59 0.001 . . . . . . A 4 DG H21 . 36626 1 44 . 1 . 1 4 4 DG H22 H 1 7.38 0.003 . . . . . . A 4 DG H22 . 36626 1 45 . 1 . 1 5 5 DT H1' H 1 5.70 0.003 . 1 . . . . A 5 DT H1' . 36626 1 46 . 1 . 1 5 5 DT H2' H 1 1.75 0.002 . . . . . . A 5 DT H2' . 36626 1 47 . 1 . 1 5 5 DT H2'' H 1 2.17 0.002 . . . . . . A 5 DT H2'' . 36626 1 48 . 1 . 1 5 5 DT H3 H 1 13.61 0.000 . 1 . . . . A 5 DT H3 . 36626 1 49 . 1 . 1 5 5 DT H3' H 1 4.80 0.000 . 1 . . . . A 5 DT H3' . 36626 1 50 . 1 . 1 5 5 DT H4' H 1 4.07 0.002 . 1 . . . . A 5 DT H4' . 36626 1 51 . 1 . 1 5 5 DT H5' H 1 3.98 0.003 . . . . . . A 5 DT H5' . 36626 1 52 . 1 . 1 5 5 DT H5'' H 1 3.92 0.001 . . . . . . A 5 DT H5'' . 36626 1 53 . 1 . 1 5 5 DT H6 H 1 7.00 0.006 . 1 . . . . A 5 DT H6 . 36626 1 54 . 1 . 1 5 5 DT H71 H 1 1.36 0.002 . 1 . . . . A 5 DT H71 . 36626 1 55 . 1 . 1 5 5 DT H72 H 1 1.36 0.002 . 1 . . . . A 5 DT H72 . 36626 1 56 . 1 . 1 5 5 DT H73 H 1 1.36 0.002 . 1 . . . . A 5 DT H73 . 36626 1 57 . 1 . 1 6 6 DG H1' H 1 5.91 0.003 . 1 . . . . A 6 DG H1' . 36626 1 58 . 1 . 1 6 6 DG H2' H 1 2.21 0.010 . . . . . . A 6 DG H2' . 36626 1 59 . 1 . 1 6 6 DG H2'' H 1 2.46 0.006 . . . . . . A 6 DG H2'' . 36626 1 60 . 1 . 1 6 6 DG H3' H 1 4.48 0.002 . 1 . . . . A 6 DG H3' . 36626 1 61 . 1 . 1 6 6 DG H5' H 1 3.99 0.006 . . . . . . A 6 DG H5' . 36626 1 62 . 1 . 1 6 6 DG H5'' H 1 3.91 0.004 . . . . . . A 6 DG H5'' . 36626 1 63 . 1 . 1 6 6 DG H8 H 1 7.72 0.008 . 1 . . . . A 6 DG H8 . 36626 1 64 . 2 . 1 1 1 DC H1' H 1 5.47 0.004 . 1 . . . . B 7 DC H1' . 36626 1 65 . 2 . 1 1 1 DC H2' H 1 1.70 0.002 . . . . . . B 7 DC H2' . 36626 1 66 . 2 . 1 1 1 DC H2'' H 1 2.19 0.003 . . . . . . B 7 DC H2'' . 36626 1 67 . 2 . 1 1 1 DC H3' H 1 4.52 0.000 . 1 . . . . B 7 DC H3' . 36626 1 68 . 2 . 1 1 1 DC H4' H 1 3.89 0.000 . 1 . . . . B 7 DC H4' . 36626 1 69 . 2 . 1 1 1 DC H5 H 1 5.69 0.003 . 1 . . . . B 7 DC H5 . 36626 1 70 . 2 . 1 1 1 DC H5' H 1 3.59 0.003 . . . . . . B 7 DC H5' . 36626 1 71 . 2 . 1 1 1 DC H5'' H 1 3.54 0.000 . . . . . . B 7 DC H5'' . 36626 1 72 . 2 . 1 1 1 DC H6 H 1 7.47 0.002 . 1 . . . . B 7 DC H6 . 36626 1 73 . 2 . 1 1 1 DC H41 H 1 6.76 0.000 . . . . . . B 7 DC H41 . 36626 1 74 . 2 . 1 1 1 DC H42 H 1 7.90 0.000 . . . . . . B 7 DC H42 . 36626 1 75 . 2 . 1 2 2 DA H1' H 1 6.05 0.012 . 1 . . . . B 8 DA H1' . 36626 1 76 . 2 . 1 2 2 DA H2 H 1 7.70 0.009 . 1 . . . . B 8 DA H2 . 36626 1 77 . 2 . 1 2 2 DA H2' H 1 2.59 0.001 . . . . . . B 8 DA H2' . 36626 1 78 . 2 . 1 2 2 DA H2'' H 1 2.72 0.001 . . . . . . B 8 DA H2'' . 36626 1 79 . 2 . 1 2 2 DA H3' H 1 4.86 0.000 . 1 . . . . B 8 DA H3' . 36626 1 80 . 2 . 1 2 2 DA H4' H 1 4.24 0.002 . 1 . . . . B 8 DA H4' . 36626 1 81 . 2 . 1 2 2 DA H5' H 1 3.98 0.001 . . . . . . B 8 DA H5' . 36626 1 82 . 2 . 1 2 2 DA H5'' H 1 3.83 0.002 . . . . . . B 8 DA H5'' . 36626 1 83 . 2 . 1 2 2 DA H8 H 1 8.16 0.002 . 1 . . . . B 8 DA H8 . 36626 1 84 . 2 . 1 2 2 DA H61 H 1 6.60 0.077 . . . . . . B 8 DA H61 . 36626 1 85 . 2 . 1 2 2 DA H62 H 1 7.32 0.000 . . . . . . B 8 DA H62 . 36626 1 86 . 2 . 1 3 3 DC H1' H 1 5.44 0.554 . 1 . . . . B 9 DC H1' . 36626 1 87 . 2 . 1 3 3 DC H2' H 1 1.83 0.002 . . . . . . B 9 DC H2' . 36626 1 88 . 2 . 1 3 3 DC H2'' H 1 2.15 0.005 . . . . . . B 9 DC H2'' . 36626 1 89 . 2 . 1 3 3 DC H3' H 1 4.85 0.000 . 1 . . . . B 9 DC H3' . 36626 1 90 . 2 . 1 3 3 DC H4' H 1 4.00 0.015 . 1 . . . . B 9 DC H4' . 36626 1 91 . 2 . 1 3 3 DC H5 H 1 5.13 0.002 . 1 . . . . B 9 DC H5 . 36626 1 92 . 2 . 1 3 3 DC H5' H 1 4.00 0.009 . . . . . . B 9 DC H5' . 36626 1 93 . 2 . 1 3 3 DC H5'' H 1 3.87 0.007 . . . . . . B 9 DC H5'' . 36626 1 94 . 2 . 1 3 3 DC H6 H 1 7.11 0.006 . 1 . . . . B 9 DC H6 . 36626 1 95 . 2 . 1 3 3 DC H41 H 1 6.36 0.064 . . . . . . B 9 DC H41 . 36626 1 96 . 2 . 1 3 3 DC H42 H 1 7.96 0.006 . . . . . . B 9 DC H42 . 36626 1 97 . 2 . 1 4 4 DG H1 H 1 12.52 0.008 . 1 . . . . B 10 DG H1 . 36626 1 98 . 2 . 1 4 4 DG H1' H 1 5.77 0.003 . 1 . . . . B 10 DG H1' . 36626 1 99 . 2 . 1 4 4 DG H2' H 1 2.45 0.003 . . . . . . B 10 DG H2' . 36626 1 100 . 2 . 1 4 4 DG H2'' H 1 2.55 0.002 . . . . . . B 10 DG H2'' . 36626 1 101 . 2 . 1 4 4 DG H3' H 1 4.80 0.001 . 1 . . . . B 10 DG H3' . 36626 1 102 . 2 . 1 4 4 DG H4' H 1 4.19 0.002 . 1 . . . . B 10 DG H4' . 36626 1 103 . 2 . 1 4 4 DG H5' H 1 4.04 0.002 . . . . . . B 10 DG H5' . 36626 1 104 . 2 . 1 4 4 DG H5'' H 1 3.94 0.006 . . . . . . B 10 DG H5'' . 36626 1 105 . 2 . 1 4 4 DG H8 H 1 7.71 0.005 . 1 . . . . B 10 DG H8 . 36626 1 106 . 2 . 1 4 4 DG H21 H 1 6.59 0.001 . . . . . . B 10 DG H21 . 36626 1 107 . 2 . 1 4 4 DG H22 H 1 7.38 0.003 . . . . . . B 10 DG H22 . 36626 1 108 . 2 . 1 5 5 DT H1' H 1 5.70 0.003 . 1 . . . . B 11 DT H1' . 36626 1 109 . 2 . 1 5 5 DT H2' H 1 1.75 0.002 . . . . . . B 11 DT H2' . 36626 1 110 . 2 . 1 5 5 DT H2'' H 1 2.17 0.002 . . . . . . B 11 DT H2'' . 36626 1 111 . 2 . 1 5 5 DT H3 H 1 13.61 0.000 . 1 . . . . B 11 DT H3 . 36626 1 112 . 2 . 1 5 5 DT H3' H 1 4.80 0.000 . 1 . . . . B 11 DT H3' . 36626 1 113 . 2 . 1 5 5 DT H4' H 1 4.07 0.002 . 1 . . . . B 11 DT H4' . 36626 1 114 . 2 . 1 5 5 DT H5' H 1 3.98 0.003 . . . . . . B 11 DT H5' . 36626 1 115 . 2 . 1 5 5 DT H5'' H 1 3.92 0.001 . . . . . . B 11 DT H5'' . 36626 1 116 . 2 . 1 5 5 DT H6 H 1 7.00 0.006 . 1 . . . . B 11 DT H6 . 36626 1 117 . 2 . 1 5 5 DT H71 H 1 1.36 0.002 . 1 . . . . B 11 DT H71 . 36626 1 118 . 2 . 1 5 5 DT H72 H 1 1.36 0.002 . 1 . . . . B 11 DT H72 . 36626 1 119 . 2 . 1 5 5 DT H73 H 1 1.36 0.002 . 1 . . . . B 11 DT H73 . 36626 1 120 . 2 . 1 6 6 DG H1' H 1 5.91 0.003 . 1 . . . . B 12 DG H1' . 36626 1 121 . 2 . 1 6 6 DG H2' H 1 2.21 0.010 . . . . . . B 12 DG H2' . 36626 1 122 . 2 . 1 6 6 DG H2'' H 1 2.46 0.006 . . . . . . B 12 DG H2'' . 36626 1 123 . 2 . 1 6 6 DG H3' H 1 4.48 0.002 . 1 . . . . B 12 DG H3' . 36626 1 124 . 2 . 1 6 6 DG H5' H 1 3.99 0.006 . . . . . . B 12 DG H5' . 36626 1 125 . 2 . 1 6 6 DG H5'' H 1 3.91 0.004 . . . . . . B 12 DG H5'' . 36626 1 126 . 2 . 1 6 6 DG H8 H 1 7.72 0.008 . 1 . . . . B 12 DG H8 . 36626 1 127 . 3 . 2 1 1 3WL H9 H 1 7.548 0.005 . 1 . . . . A 101 3WL H9 . 36626 1 128 . 3 . 2 1 1 3WL H10 H 1 7.548 0.005 . 1 . . . . A 101 3WL H10 . 36626 1 129 . 3 . 2 1 1 3WL H2 H 1 7.548 0.005 . 1 . . . . A 101 3WL H2 . 36626 1 stop_ save_