data_30402 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30402 _Entry.Title ; Hybrid-2 form Human Telomeric G Quadruplex in Complex with Epiberberine ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-02-07 _Entry.Accession_date 2018-02-07 _Entry.Last_release_date 2018-06-18 _Entry.Original_release_date 2018-06-18 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _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' 30402 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 C. Lin C. . . . 30402 2 D. Yang D. Z. . . 30402 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Complex . 30402 DNA . 30402 G-Quadruplex . 30402 Telomere . 30402 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 30402 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 285 30402 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2019-05-07 2018-02-07 update BMRB 'update entry citation' 30402 1 . . 2018-06-21 2018-02-07 original author 'original release' 30402 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6CCW . 30402 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30402 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1002/anie.201804667 _Citation.PubMed_ID 29888501 _Citation.Full_citation . _Citation.Title ; Molecular Recognition of the Hybrid-2 Human Telomeric G-quadruplex by Epiberberine: Insights into Conversion of Telomeric G-quadruplex Structures. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Angew. Chem. Int. Ed. Engl.' _Citation.Journal_name_full . _Citation.Journal_volume 57 _Citation.Journal_issue 34 _Citation.Journal_ASTM ACIEAY _Citation.Journal_ISSN 1521-3773 _Citation.Journal_CSD 0179 _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 10888 _Citation.Page_last 10893 _Citation.Year 2018 _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 C. Lin C. . . . 30402 1 2 G. Wu G. . . . 30402 1 3 K. Wang K. . . . 30402 1 4 B. Onel B. . . . 30402 1 5 S. Sakai S. . . . 30402 1 6 Y. Shao Y. . . . 30402 1 7 D. Yang D. . . . 30402 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30402 _Assembly.ID 1 _Assembly.Name 'DNA (26-MER)' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 30402 1 2 entity_2 2 $entity_EWV B A no . . . . . . 30402 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30402 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; TTAGGGTTAGGGTTAGGGTT AGGGTT ; _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 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8200.269 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . DT . 30402 1 2 . DT . 30402 1 3 . DA . 30402 1 4 . DG . 30402 1 5 . DG . 30402 1 6 . DG . 30402 1 7 . DT . 30402 1 8 . DT . 30402 1 9 . DA . 30402 1 10 . DG . 30402 1 11 . DG . 30402 1 12 . DG . 30402 1 13 . DT . 30402 1 14 . DT . 30402 1 15 . DA . 30402 1 16 . DG . 30402 1 17 . DG . 30402 1 18 . DG . 30402 1 19 . DT . 30402 1 20 . DT . 30402 1 21 . DA . 30402 1 22 . DG . 30402 1 23 . DG . 30402 1 24 . DG . 30402 1 25 . DT . 30402 1 26 . DT . 30402 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . DT 1 1 30402 1 . DT 2 2 30402 1 . DA 3 3 30402 1 . DG 4 4 30402 1 . DG 5 5 30402 1 . DG 6 6 30402 1 . DT 7 7 30402 1 . DT 8 8 30402 1 . DA 9 9 30402 1 . DG 10 10 30402 1 . DG 11 11 30402 1 . DG 12 12 30402 1 . DT 13 13 30402 1 . DT 14 14 30402 1 . DA 15 15 30402 1 . DG 16 16 30402 1 . DG 17 17 30402 1 . DG 18 18 30402 1 . DT 19 19 30402 1 . DT 20 20 30402 1 . DA 21 21 30402 1 . DG 22 22 30402 1 . DG 23 23 30402 1 . DG 24 24 30402 1 . DT 25 25 30402 1 . DT 26 26 30402 1 stop_ save_ save_entity_EWV _Entity.Sf_category entity _Entity.Sf_framecode entity_EWV _Entity.Entry_ID 30402 _Entity.ID 2 _Entity.BMRB_code EWV _Entity.Name entity_EWV _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _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 EWV _Entity.Nonpolymer_comp_label $chem_comp_EWV _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 336.361 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Epiberberine BMRB 30402 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID Epiberberine BMRB 30402 2 EWV 'Three letter code' 30402 2 stop_ 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 EWV $chem_comp_EWV 30402 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 30402 _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 . . . . . . . . . . . . . 30402 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 30402 _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' . . . . . . . . . . . . . . . . 30402 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_EWV _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_EWV _Chem_comp.Entry_ID 30402 _Chem_comp.ID EWV _Chem_comp.Provenance PDB _Chem_comp.Name Epiberberine _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code EWV _Chem_comp.PDB_code EWV _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2018-06-16 _Chem_comp.Modified_date 2018-06-16 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code EWV _Chem_comp.Number_atoms_all 43 _Chem_comp.Number_atoms_nh 25 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C20H18NO4/c1-22-18-8-13-5-6-21-10-15-12(3-4-17-20(15)25-11-24-17)7-16(21)14(13)9-19(18)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 ; _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 8,9-dimethoxy-11,12-dihydro-2H-[1,3]dioxolo[4,5-h]isoquinolino[2,1-b]isoquinolin-13-ium _Chem_comp.Formal_charge 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C20 H18 N O4' _Chem_comp.Formula_weight 336.361 _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 6CCW _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 COc1cc2CC[n+]3cc4c(ccc5OCOc45)cc3c2cc1OC SMILES CACTVS 3.385 30402 EWV COc1cc2CC[n+]3cc4c(ccc5OCOc45)cc3c2cc1OC SMILES_CANONICAL CACTVS 3.385 30402 EWV COc1cc2c(cc1OC)-c3cc4ccc5c(c4c[n+]3CC2)OCO5 SMILES 'OpenEye OEToolkits' 2.0.6 30402 EWV COc1cc2c(cc1OC)-c3cc4ccc5c(c4c[n+]3CC2)OCO5 SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.6 30402 EWV FPJQGFLUORYYPE-UHFFFAOYSA-N InChIKey InChI 1.03 30402 EWV ; InChI=1S/C20H18NO4/c1-22-18-8-13-5-6-21-10-15-12(3-4-17-20(15)25-11-24-17)7-16(21)14(13)9-19(18)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 ; InChI InChI 1.03 30402 EWV c2c5ccc1OCOc1c5c[n+]3CCc4c(c23)cc(c(c4)OC)OC SMILES ACDLabs 12.01 30402 EWV 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 8,9-dimethoxy-11,12-dihydro-2H-[1,3]dioxolo[4,5-h]isoquinolino[2,1-b]isoquinolin-13-ium 'SYSTEMATIC NAME' ACDLabs 12.01 30402 EWV 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 C13 C13 C13 C1 . C . . N 0 . . . 1 yes no . . . . -0.802 . 5.094 . -3.643 . -0.595 -1.028 0.143 1 . 30402 EWV C15 C15 C15 C2 . C . . N 0 . . . 1 yes no . . . . -2.946 . 5.072 . -2.517 . 1.581 0.138 0.015 2 . 30402 EWV C16 C16 C16 C3 . C . . N 0 . . . 1 yes no . . . . -3.674 . 5.427 . -1.382 . 2.271 1.336 0.189 3 . 30402 EWV C12 C12 C12 C4 . C . . N 0 . . . 1 yes no . . . . 1.359 . 5.133 . -4.732 . -2.767 -2.162 0.319 4 . 30402 EWV C10 C10 C10 C5 . C . . N 0 . . . 1 yes no . . . . 3.301 . 5.300 . -3.384 . -4.775 -0.848 0.194 5 . 30402 EWV C5 C5 C5 C6 . C . . N 0 . . . 1 no no . . . . -3.025 . 5.751 . -0.194 . 1.485 2.610 0.361 6 . 30402 EWV C6 C6 C6 C7 . C . . N 0 . . . 1 no no . . . . -1.750 . 4.916 . -0.056 . 0.215 2.549 -0.482 7 . 30402 EWV C3 C3 C3 C8 . C . . N 0 . . . 1 yes no . . . . -5.715 . 5.351 . -2.658 . 4.349 0.156 0.062 8 . 30402 EWV O2 O2 O2 O1 . O . . N 0 . . . 1 no no . . . . -7.070 . 5.362 . -2.800 . 5.709 0.164 0.080 9 . 30402 EWV CB CB CB C9 . C . . N 0 . . . 1 no no . . . . -7.777 . 5.710 . -1.606 . 6.348 1.430 0.254 10 . 30402 EWV C4 C4 C4 C10 . C . . N 0 . . . 1 yes no . . . . -5.057 . 5.567 . -1.452 . 3.649 1.345 0.208 11 . 30402 EWV N7 N7 N7 N1 . N . . N 1 . . . 1 yes no . . . . -0.934 . 5.052 . -1.283 . -0.540 1.319 -0.220 12 . 30402 EWV C8 C8 C8 C11 . C . . N 0 . . . 1 yes no . . . . 0.462 . 5.133 . -1.192 . -1.855 1.395 -0.211 13 . 30402 EWV C17 C17 C17 C12 . C . . N 0 . . . 1 yes no . . . . 1.232 . 5.188 . -2.349 . -2.642 0.254 -0.014 14 . 30402 EWV C9 C9 C9 C13 . C . . N 0 . . . 1 yes no . . . . 2.560 . 5.283 . -2.278 . -4.048 0.314 0.015 15 . 30402 EWV O3 O3 O3 O2 . O . . N 0 . . . 1 no no . . . . 3.356 . 5.251 . -1.176 . -4.912 1.362 -0.107 16 . 30402 EWV CC CC CC C14 . C . . N 0 . . . 1 no no . . . . 4.698 . 5.454 . -1.649 . -6.190 0.772 -0.407 17 . 30402 EWV O4 O4 O4 O3 . O . . N 0 . . . 1 no no . . . . 4.625 . 5.279 . -3.075 . -6.106 -0.536 0.188 18 . 30402 EWV C11 C11 C11 C15 . C . . N 0 . . . 1 yes no . . . . 2.739 . 5.214 . -4.590 . -4.126 -2.077 0.340 19 . 30402 EWV C18 C18 C18 C16 . C . . N 0 . . . 1 yes no . . . . 0.586 . 5.141 . -3.577 . -1.998 -1.002 0.152 20 . 30402 EWV C14 C14 C14 C17 . C . . N 0 . . . 1 yes no . . . . -1.554 . 5.042 . -2.473 . 0.097 0.159 -0.015 21 . 30402 EWV C1 C1 C1 C18 . C . . N 0 . . . 1 yes no . . . . -3.610 . 4.843 . -3.717 . 2.280 -1.057 -0.128 22 . 30402 EWV C2 C2 C2 C19 . C . . N 0 . . . 1 yes no . . . . -4.989 . 5.010 . -3.795 . 3.664 -1.045 -0.105 23 . 30402 EWV O1 O1 O1 O4 . O . . N 0 . . . 1 no no . . . . -5.680 . 5.031 . -4.968 . 4.355 -2.208 -0.244 24 . 30402 EWV CA CA CA C20 . C . . N 0 . . . 1 no no . . . . -4.905 . 4.651 . -6.111 . 3.589 -3.403 -0.410 25 . 30402 EWV 3H1 3H1 3H1 H1 . H . . N 0 . . . 0 no no . . . . -1.297 . 5.098 . -4.603 . -0.063 -1.961 0.262 26 . 30402 EWV 2H1 2H1 2H1 H2 . H . . N 0 . . . 0 no no . . . . 0.902 . 5.066 . -5.708 . -2.283 -3.121 0.432 27 . 30402 EWV H71 H71 H71 H3 . H . . N 0 . . . 1 no no . . . . -2.763 . 6.819 . -0.200 . 1.217 2.732 1.411 28 . 30402 EWV H72 H72 H72 H4 . H . . N 0 . . . 1 no no . . . . -3.692 . 5.542 . 0.655 . 2.092 3.457 0.041 29 . 30402 EWV H61 H61 H61 H5 . H . . N 0 . . . 1 no no . . . . -2.018 . 3.859 . 0.090 . -0.411 3.409 -0.247 30 . 30402 EWV H62 H62 H62 H6 . H . . N 0 . . . 1 no no . . . . -1.172 . 5.271 . 0.810 . 0.486 2.582 -1.537 31 . 30402 EWV HB3 HB3 HB3 H7 . H . . N 0 . . . 1 no no . . . . -8.859 . 5.696 . -1.803 . 6.039 1.865 1.204 32 . 30402 EWV HB2 HB2 HB2 H8 . H . . N 0 . . . 1 no no . . . . -7.539 . 4.984 . -0.814 . 7.429 1.295 0.250 33 . 30402 EWV HB1 HB1 HB1 H9 . H . . N 0 . . . 1 no no . . . . -7.476 . 6.717 . -1.282 . 6.062 2.096 -0.560 34 . 30402 EWV H4 H4 H4 H10 . H . . N 0 . . . 1 no no . . . . -5.618 . 5.843 . -0.571 . 4.182 2.276 0.336 35 . 30402 EWV H8 H8 H8 H11 . H . . N 0 . . . 1 no no . . . . 0.940 . 5.153 . -0.224 . -2.333 2.352 -0.357 36 . 30402 EWV HC2 HC2 HC2 H12 . H . . N 0 . . . 1 no no . . . . 5.380 . 4.715 . -1.204 . -6.996 1.349 0.047 37 . 30402 EWV HC1 HC1 HC1 H13 . H . . N 0 . . . 1 no no . . . . 5.045 . 6.468 . -1.402 . -6.335 0.697 -1.485 38 . 30402 EWV 1H1 1H1 1H1 H14 . H . . N 0 . . . 0 no no . . . . 3.366 . 5.207 . -5.470 . -4.712 -2.974 0.471 39 . 30402 EWV H1 H1 H1 H15 . H . . N 0 . . . 1 no no . . . . -3.054 . 4.535 . -4.590 . 1.747 -1.987 -0.258 40 . 30402 EWV HA2 HA2 HA2 H16 . H . . N 0 . . . 1 no no . . . . -5.534 . 4.694 . -7.012 . 4.261 -4.255 -0.510 41 . 30402 EWV HA1 HA1 HA1 H17 . H . . N 0 . . . 1 no no . . . . -4.056 . 5.341 . -6.224 . 2.946 -3.546 0.458 42 . 30402 EWV HA3 HA3 HA3 H18 . H . . N 0 . . . 1 no no . . . . -4.530 . 3.626 . -5.975 . 2.975 -3.318 -1.307 43 . 30402 EWV 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 CA O1 no N 1 . 30402 EWV 2 . SING O1 C2 no N 2 . 30402 EWV 3 . DOUB C12 C11 yes N 3 . 30402 EWV 4 . SING C12 C18 yes N 4 . 30402 EWV 5 . SING C11 C10 yes N 5 . 30402 EWV 6 . DOUB C2 C1 yes N 6 . 30402 EWV 7 . SING C2 C3 yes N 7 . 30402 EWV 8 . SING C1 C15 yes N 8 . 30402 EWV 9 . DOUB C13 C18 yes N 9 . 30402 EWV 10 . SING C13 C14 yes N 10 . 30402 EWV 11 . SING C18 C17 yes N 11 . 30402 EWV 12 . SING C10 O4 no N 12 . 30402 EWV 13 . DOUB C10 C9 yes N 13 . 30402 EWV 14 . SING O4 CC no N 14 . 30402 EWV 15 . SING O2 C3 no N 15 . 30402 EWV 16 . SING O2 CB no N 16 . 30402 EWV 17 . DOUB C3 C4 yes N 17 . 30402 EWV 18 . SING C15 C14 no N 18 . 30402 EWV 19 . DOUB C15 C16 yes N 19 . 30402 EWV 20 . DOUB C14 N7 yes N 20 . 30402 EWV 21 . SING C17 C9 yes N 21 . 30402 EWV 22 . DOUB C17 C8 yes N 22 . 30402 EWV 23 . SING C9 O3 no N 23 . 30402 EWV 24 . SING CC O3 no N 24 . 30402 EWV 25 . SING C4 C16 yes N 25 . 30402 EWV 26 . SING C16 C5 no N 26 . 30402 EWV 27 . SING N7 C8 yes N 27 . 30402 EWV 28 . SING N7 C6 no N 28 . 30402 EWV 29 . SING C5 C6 no N 29 . 30402 EWV 30 . SING C13 3H1 no N 30 . 30402 EWV 31 . SING C12 2H1 no N 31 . 30402 EWV 32 . SING C5 H71 no N 32 . 30402 EWV 33 . SING C5 H72 no N 33 . 30402 EWV 34 . SING C6 H61 no N 34 . 30402 EWV 35 . SING C6 H62 no N 35 . 30402 EWV 36 . SING CB HB3 no N 36 . 30402 EWV 37 . SING CB HB2 no N 37 . 30402 EWV 38 . SING CB HB1 no N 38 . 30402 EWV 39 . SING C4 H4 no N 39 . 30402 EWV 40 . SING C8 H8 no N 40 . 30402 EWV 41 . SING CC HC2 no N 41 . 30402 EWV 42 . SING CC HC1 no N 42 . 30402 EWV 43 . SING C11 1H1 no N 43 . 30402 EWV 44 . SING C1 H1 no N 44 . 30402 EWV 45 . SING CA HA2 no N 45 . 30402 EWV 46 . SING CA HA1 no N 46 . 30402 EWV 47 . SING CA HA3 no N 47 . 30402 EWV stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30402 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '880 uM DNA (26-MER), 880 uM epiberberine, 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 'DNA (26-MER)' 'natural abundance' . . 1 $entity_1 . . 880 . . uM . . . . 30402 1 2 epiberberine 'natural abundance' . . 2 $entity_EWV . . 880 . . uM . . . . 30402 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 30402 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 30402 1 pH 7 . pH 30402 1 pressure 1 . atm 30402 1 temperature 298 . K 30402 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 30402 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 30402 2 pH 7 . pH 30402 2 pressure 1 . atm 30402 2 temperature 288 . K 30402 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30402 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 30402 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30402 1 'peak picking' 30402 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30402 _Software.ID 2 _Software.Type . _Software.Name InsightII _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 30402 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30402 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30402 _Software.ID 3 _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' . . 30402 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30402 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30402 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30402 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker Avance . 600 . . . 30402 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 30402 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30402 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30402 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30402 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 30402 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.78 internal direct 1.0 . . . . . 30402 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 30402 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 30402 1 2 '2D 1H-1H TOCSY' . . . 30402 1 3 '2D 1H-1H NOESY' . . . 30402 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 DT H1' H 1 5.738 0.003 . . . . . . A 1 DT H1' . 30402 1 2 . 1 1 1 1 DT H2' H 1 1.582 0.005 . . . . . . A 1 DT H2' . 30402 1 3 . 1 1 1 1 DT H2'' H 1 2.035 0.003 . . . . . . A 1 DT H2'' . 30402 1 4 . 1 1 1 1 DT H3' H 1 4.298 0.001 . . . . . . A 1 DT H3' . 30402 1 5 . 1 1 1 1 DT H4' H 1 3.822 0.003 . . . . . . A 1 DT H4' . 30402 1 6 . 1 1 1 1 DT H5' H 1 4.149 0.002 . . . . . . A 1 DT H5' . 30402 1 7 . 1 1 1 1 DT H5'' H 1 4.149 0.002 . . . . . . A 1 DT H5'' . 30402 1 8 . 1 1 1 1 DT H6 H 1 7.142 0.003 . . . . . . A 1 DT H6 . 30402 1 9 . 1 1 1 1 DT H71 H 1 1.521 0.003 . . . . . . A 1 DT H71 . 30402 1 10 . 1 1 1 1 DT H72 H 1 1.521 0.003 . . . . . . A 1 DT H72 . 30402 1 11 . 1 1 1 1 DT H73 H 1 1.521 0.003 . . . . . . A 1 DT H73 . 30402 1 12 . 1 1 2 2 DT H1' H 1 5.745 0.003 . . . . . . A 2 DT H1' . 30402 1 13 . 1 1 2 2 DT H2' H 1 2.061 0.003 . . . . . . A 2 DT H2' . 30402 1 14 . 1 1 2 2 DT H2'' H 1 2.134 0.004 . . . . . . A 2 DT H2'' . 30402 1 15 . 1 1 2 2 DT H3' H 1 4.621 0.001 . . . . . . A 2 DT H3' . 30402 1 16 . 1 1 2 2 DT H4' H 1 3.906 0.005 . . . . . . A 2 DT H4' . 30402 1 17 . 1 1 2 2 DT H5' H 1 3.649 0.001 . . . . . . A 2 DT H5' . 30402 1 18 . 1 1 2 2 DT H5'' H 1 3.740 0.002 . . . . . . A 2 DT H5'' . 30402 1 19 . 1 1 2 2 DT H6 H 1 7.131 0.002 . . . . . . A 2 DT H6 . 30402 1 20 . 1 1 2 2 DT H71 H 1 0.848 0.002 . . . . . . A 2 DT H71 . 30402 1 21 . 1 1 2 2 DT H72 H 1 0.848 0.002 . . . . . . A 2 DT H72 . 30402 1 22 . 1 1 2 2 DT H73 H 1 0.848 0.002 . . . . . . A 2 DT H73 . 30402 1 23 . 1 1 3 3 DA H1' H 1 6.405 0.002 . . . . . . A 3 DA H1' . 30402 1 24 . 1 1 3 3 DA H2 H 1 7.955 0.004 . . . . . . A 3 DA H2 . 30402 1 25 . 1 1 3 3 DA H2' H 1 1.838 0.003 . . . . . . A 3 DA H2' . 30402 1 26 . 1 1 3 3 DA H2'' H 1 2.460 0.004 . . . . . . A 3 DA H2'' . 30402 1 27 . 1 1 3 3 DA H3' H 1 4.822 0.001 . . . . . . A 3 DA H3' . 30402 1 28 . 1 1 3 3 DA H4' H 1 4.026 0.005 . . . . . . A 3 DA H4' . 30402 1 29 . 1 1 3 3 DA H5' H 1 4.351 0.000 . . . . . . A 3 DA H5' . 30402 1 30 . 1 1 3 3 DA H5'' H 1 4.351 0.000 . . . . . . A 3 DA H5'' . 30402 1 31 . 1 1 3 3 DA H8 H 1 7.958 0.003 . . . . . . A 3 DA H8 . 30402 1 32 . 1 1 3 3 DA H61 H 1 7.299 0.003 . . . . . . A 3 DA H61 . 30402 1 33 . 1 1 3 3 DA H62 H 1 8.002 0.001 . . . . . . A 3 DA H62 . 30402 1 34 . 1 1 4 4 DG H1 H 1 11.693 0.001 . . . . . . A 4 DG H1 . 30402 1 35 . 1 1 4 4 DG H1' H 1 6.055 0.003 . . . . . . A 4 DG H1' . 30402 1 36 . 1 1 4 4 DG H2' H 1 3.344 0.004 . . . . . . A 4 DG H2' . 30402 1 37 . 1 1 4 4 DG H2'' H 1 3.002 0.002 . . . . . . A 4 DG H2'' . 30402 1 38 . 1 1 4 4 DG H3' H 1 4.871 0.005 . . . . . . A 4 DG H3' . 30402 1 39 . 1 1 4 4 DG H4' H 1 4.296 0.004 . . . . . . A 4 DG H4' . 30402 1 40 . 1 1 4 4 DG H5' H 1 4.194 0.000 . . . . . . A 4 DG H5' . 30402 1 41 . 1 1 4 4 DG H5'' H 1 4.261 0.000 . . . . . . A 4 DG H5'' . 30402 1 42 . 1 1 4 4 DG H8 H 1 7.511 0.004 . . . . . . A 4 DG H8 . 30402 1 43 . 1 1 5 5 DG H1 H 1 11.607 0.000 . . . . . . A 5 DG H1 . 30402 1 44 . 1 1 5 5 DG H1' H 1 5.676 0.002 . . . . . . A 5 DG H1' . 30402 1 45 . 1 1 5 5 DG H2' H 1 2.367 0.004 . . . . . . A 5 DG H2' . 30402 1 46 . 1 1 5 5 DG H2'' H 1 2.588 0.002 . . . . . . A 5 DG H2'' . 30402 1 47 . 1 1 5 5 DG H3' H 1 5.005 0.000 . . . . . . A 5 DG H3' . 30402 1 48 . 1 1 5 5 DG H4' H 1 4.286 0.002 . . . . . . A 5 DG H4' . 30402 1 49 . 1 1 5 5 DG H5' H 1 4.100 0.000 . . . . . . A 5 DG H5' . 30402 1 50 . 1 1 5 5 DG H5'' H 1 4.188 0.000 . . . . . . A 5 DG H5'' . 30402 1 51 . 1 1 5 5 DG H8 H 1 7.954 0.002 . . . . . . A 5 DG H8 . 30402 1 52 . 1 1 6 6 DG H1 H 1 11.009 0.003 . . . . . . A 6 DG H1 . 30402 1 53 . 1 1 6 6 DG H1' H 1 5.958 0.003 . . . . . . A 6 DG H1' . 30402 1 54 . 1 1 6 6 DG H2' H 1 2.354 0.003 . . . . . . A 6 DG H2' . 30402 1 55 . 1 1 6 6 DG H2'' H 1 2.435 0.003 . . . . . . A 6 DG H2'' . 30402 1 56 . 1 1 6 6 DG H3' H 1 4.944 0.005 . . . . . . A 6 DG H3' . 30402 1 57 . 1 1 6 6 DG H4' H 1 4.369 0.005 . . . . . . A 6 DG H4' . 30402 1 58 . 1 1 6 6 DG H5' H 1 4.153 0.000 . . . . . . A 6 DG H5' . 30402 1 59 . 1 1 6 6 DG H5'' H 1 4.153 0.000 . . . . . . A 6 DG H5'' . 30402 1 60 . 1 1 6 6 DG H8 H 1 7.775 0.003 . . . . . . A 6 DG H8 . 30402 1 61 . 1 1 7 7 DT H1' H 1 6.146 0.001 . . . . . . A 7 DT H1' . 30402 1 62 . 1 1 7 7 DT H2' H 1 2.089 0.001 . . . . . . A 7 DT H2' . 30402 1 63 . 1 1 7 7 DT H2'' H 1 2.429 0.000 . . . . . . A 7 DT H2'' . 30402 1 64 . 1 1 7 7 DT H3' H 1 4.744 0.000 . . . . . . A 7 DT H3' . 30402 1 65 . 1 1 7 7 DT H4' H 1 4.262 0.045 . . . . . . A 7 DT H4' . 30402 1 66 . 1 1 7 7 DT H5' H 1 4.023 0.000 . . . . . . A 7 DT H5' . 30402 1 67 . 1 1 7 7 DT H5'' H 1 4.195 0.000 . . . . . . A 7 DT H5'' . 30402 1 68 . 1 1 7 7 DT H6 H 1 7.544 0.004 . . . . . . A 7 DT H6 . 30402 1 69 . 1 1 7 7 DT H71 H 1 1.767 0.006 . . . . . . A 7 DT H71 . 30402 1 70 . 1 1 7 7 DT H72 H 1 1.767 0.006 . . . . . . A 7 DT H72 . 30402 1 71 . 1 1 7 7 DT H73 H 1 1.767 0.006 . . . . . . A 7 DT H73 . 30402 1 72 . 1 1 8 8 DT H1' H 1 5.646 0.003 . . . . . . A 8 DT H1' . 30402 1 73 . 1 1 8 8 DT H2' H 1 1.882 0.004 . . . . . . A 8 DT H2' . 30402 1 74 . 1 1 8 8 DT H2'' H 1 2.102 0.001 . . . . . . A 8 DT H2'' . 30402 1 75 . 1 1 8 8 DT H3' H 1 4.480 0.002 . . . . . . A 8 DT H3' . 30402 1 76 . 1 1 8 8 DT H4' H 1 3.948 0.000 . . . . . . A 8 DT H4' . 30402 1 77 . 1 1 8 8 DT H5' H 1 3.830 0.000 . . . . . . A 8 DT H5' . 30402 1 78 . 1 1 8 8 DT H5'' H 1 3.939 0.000 . . . . . . A 8 DT H5'' . 30402 1 79 . 1 1 8 8 DT H6 H 1 7.334 0.003 . . . . . . A 8 DT H6 . 30402 1 80 . 1 1 8 8 DT H71 H 1 1.681 0.002 . . . . . . A 8 DT H71 . 30402 1 81 . 1 1 8 8 DT H72 H 1 1.681 0.002 . . . . . . A 8 DT H72 . 30402 1 82 . 1 1 8 8 DT H73 H 1 1.681 0.002 . . . . . . A 8 DT H73 . 30402 1 83 . 1 1 9 9 DA H1' H 1 5.690 0.005 . . . . . . A 9 DA H1' . 30402 1 84 . 1 1 9 9 DA H2 H 1 7.433 0.003 . . . . . . A 9 DA H2 . 30402 1 85 . 1 1 9 9 DA H2' H 1 1.883 0.005 . . . . . . A 9 DA H2' . 30402 1 86 . 1 1 9 9 DA H2'' H 1 2.515 0.004 . . . . . . A 9 DA H2'' . 30402 1 87 . 1 1 9 9 DA H3' H 1 4.826 0.000 . . . . . . A 9 DA H3' . 30402 1 88 . 1 1 9 9 DA H4' H 1 4.143 0.004 . . . . . . A 9 DA H4' . 30402 1 89 . 1 1 9 9 DA H5' H 1 3.954 0.001 . . . . . . A 9 DA H5' . 30402 1 90 . 1 1 9 9 DA H5'' H 1 4.085 0.000 . . . . . . A 9 DA H5'' . 30402 1 91 . 1 1 9 9 DA H8 H 1 7.645 0.004 . . . . . . A 9 DA H8 . 30402 1 92 . 1 1 10 10 DG H1 H 1 11.014 0.003 . . . . . . A 10 DG H1 . 30402 1 93 . 1 1 10 10 DG H1' H 1 5.967 0.006 . . . . . . A 10 DG H1' . 30402 1 94 . 1 1 10 10 DG H2' H 1 3.598 0.002 . . . . . . A 10 DG H2' . 30402 1 95 . 1 1 10 10 DG H2'' H 1 3.029 0.001 . . . . . . A 10 DG H2'' . 30402 1 96 . 1 1 10 10 DG H3' H 1 4.692 0.043 . . . . . . A 10 DG H3' . 30402 1 97 . 1 1 10 10 DG H4' H 1 4.271 0.001 . . . . . . A 10 DG H4' . 30402 1 98 . 1 1 10 10 DG H5' H 1 3.965 0.000 . . . . . . A 10 DG H5' . 30402 1 99 . 1 1 10 10 DG H8 H 1 7.205 0.002 . . . . . . A 10 DG H8 . 30402 1 100 . 1 1 11 11 DG H1 H 1 10.873 0.003 . . . . . . A 11 DG H1 . 30402 1 101 . 1 1 11 11 DG H1' H 1 5.702 0.001 . . . . . . A 11 DG H1' . 30402 1 102 . 1 1 11 11 DG H2' H 1 2.380 0.001 . . . . . . A 11 DG H2' . 30402 1 103 . 1 1 11 11 DG H2'' H 1 2.514 0.000 . . . . . . A 11 DG H2'' . 30402 1 104 . 1 1 11 11 DG H3' H 1 4.884 0.000 . . . . . . A 11 DG H3' . 30402 1 105 . 1 1 11 11 DG H4' H 1 4.119 0.009 . . . . . . A 11 DG H4' . 30402 1 106 . 1 1 11 11 DG H5' H 1 4.120 0.000 . . . . . . A 11 DG H5' . 30402 1 107 . 1 1 11 11 DG H5'' H 1 4.196 0.000 . . . . . . A 11 DG H5'' . 30402 1 108 . 1 1 11 11 DG H8 H 1 7.364 0.004 . . . . . . A 11 DG H8 . 30402 1 109 . 1 1 12 12 DG H1 H 1 11.520 0.003 . . . . . . A 12 DG H1 . 30402 1 110 . 1 1 12 12 DG H1' H 1 5.703 0.003 . . . . . . A 12 DG H1' . 30402 1 111 . 1 1 12 12 DG H2' H 1 2.497 0.001 . . . . . . A 12 DG H2' . 30402 1 112 . 1 1 12 12 DG H2'' H 1 2.651 0.004 . . . . . . A 12 DG H2'' . 30402 1 113 . 1 1 12 12 DG H3' H 1 5.016 0.003 . . . . . . A 12 DG H3' . 30402 1 114 . 1 1 12 12 DG H4' H 1 4.321 0.010 . . . . . . A 12 DG H4' . 30402 1 115 . 1 1 12 12 DG H5' H 1 4.060 0.003 . . . . . . A 12 DG H5' . 30402 1 116 . 1 1 12 12 DG H5'' H 1 4.115 0.001 . . . . . . A 12 DG H5'' . 30402 1 117 . 1 1 12 12 DG H8 H 1 7.768 0.003 . . . . . . A 12 DG H8 . 30402 1 118 . 1 1 13 13 DT H1' H 1 5.790 0.002 . . . . . . A 13 DT H1' . 30402 1 119 . 1 1 13 13 DT H2' H 1 2.000 0.003 . . . . . . A 13 DT H2' . 30402 1 120 . 1 1 13 13 DT H2'' H 1 2.672 0.001 . . . . . . A 13 DT H2'' . 30402 1 121 . 1 1 13 13 DT H3 H 1 12.647 0.003 . . . . . . A 13 DT H3 . 30402 1 122 . 1 1 13 13 DT H3' H 1 4.943 0.007 . . . . . . A 13 DT H3' . 30402 1 123 . 1 1 13 13 DT H4' H 1 4.031 0.000 . . . . . . A 13 DT H4' . 30402 1 124 . 1 1 13 13 DT H5' H 1 4.145 0.000 . . . . . . A 13 DT H5' . 30402 1 125 . 1 1 13 13 DT H5'' H 1 4.166 0.000 . . . . . . A 13 DT H5'' . 30402 1 126 . 1 1 13 13 DT H6 H 1 7.170 0.002 . . . . . . A 13 DT H6 . 30402 1 127 . 1 1 13 13 DT H71 H 1 1.563 0.003 . . . . . . A 13 DT H71 . 30402 1 128 . 1 1 13 13 DT H72 H 1 1.563 0.003 . . . . . . A 13 DT H72 . 30402 1 129 . 1 1 13 13 DT H73 H 1 1.563 0.003 . . . . . . A 13 DT H73 . 30402 1 130 . 1 1 14 14 DT H1' H 1 5.871 0.003 . . . . . . A 14 DT H1' . 30402 1 131 . 1 1 14 14 DT H2' H 1 2.459 0.002 . . . . . . A 14 DT H2' . 30402 1 132 . 1 1 14 14 DT H2'' H 1 2.936 0.004 . . . . . . A 14 DT H2'' . 30402 1 133 . 1 1 14 14 DT H3' H 1 5.017 0.003 . . . . . . A 14 DT H3' . 30402 1 134 . 1 1 14 14 DT H4' H 1 4.140 0.006 . . . . . . A 14 DT H4' . 30402 1 135 . 1 1 14 14 DT H5' H 1 3.933 0.000 . . . . . . A 14 DT H5' . 30402 1 136 . 1 1 14 14 DT H5'' H 1 3.933 0.000 . . . . . . A 14 DT H5'' . 30402 1 137 . 1 1 14 14 DT H6 H 1 7.734 0.003 . . . . . . A 14 DT H6 . 30402 1 138 . 1 1 14 14 DT H71 H 1 1.791 0.004 . . . . . . A 14 DT H71 . 30402 1 139 . 1 1 14 14 DT H72 H 1 1.791 0.004 . . . . . . A 14 DT H72 . 30402 1 140 . 1 1 14 14 DT H73 H 1 1.791 0.004 . . . . . . A 14 DT H73 . 30402 1 141 . 1 1 15 15 DA H1' H 1 6.418 0.003 . . . . . . A 15 DA H1' . 30402 1 142 . 1 1 15 15 DA H2 H 1 8.002 0.002 . . . . . . A 15 DA H2 . 30402 1 143 . 1 1 15 15 DA H2' H 1 2.314 0.001 . . . . . . A 15 DA H2' . 30402 1 144 . 1 1 15 15 DA H2'' H 1 2.942 0.005 . . . . . . A 15 DA H2'' . 30402 1 145 . 1 1 15 15 DA H3' H 1 4.870 0.000 . . . . . . A 15 DA H3' . 30402 1 146 . 1 1 15 15 DA H4' H 1 4.311 0.001 . . . . . . A 15 DA H4' . 30402 1 147 . 1 1 15 15 DA H5' H 1 4.465 0.000 . . . . . . A 15 DA H5' . 30402 1 148 . 1 1 15 15 DA H5'' H 1 4.465 0.000 . . . . . . A 15 DA H5'' . 30402 1 149 . 1 1 15 15 DA H8 H 1 8.441 0.005 . . . . . . A 15 DA H8 . 30402 1 150 . 1 1 16 16 DG H1 H 1 10.661 0.003 . . . . . . A 16 DG H1 . 30402 1 151 . 1 1 16 16 DG H1' H 1 6.096 0.001 . . . . . . A 16 DG H1' . 30402 1 152 . 1 1 16 16 DG H2'' H 1 3.094 0.005 . . . . . . A 16 DG H2'' . 30402 1 153 . 1 1 16 16 DG H3' H 1 4.725 0.000 . . . . . . A 16 DG H3' . 30402 1 154 . 1 1 16 16 DG H4' H 1 4.219 0.000 . . . . . . A 16 DG H4' . 30402 1 155 . 1 1 16 16 DG H5' H 1 4.184 0.000 . . . . . . A 16 DG H5' . 30402 1 156 . 1 1 16 16 DG H5'' H 1 4.184 0.000 . . . . . . A 16 DG H5'' . 30402 1 157 . 1 1 16 16 DG H8 H 1 7.551 0.008 . . . . . . A 16 DG H8 . 30402 1 158 . 1 1 17 17 DG H1 H 1 11.161 0.010 . . . . . . A 17 DG H1 . 30402 1 159 . 1 1 17 17 DG H1' H 1 5.930 0.003 . . . . . . A 17 DG H1' . 30402 1 160 . 1 1 17 17 DG H2' H 1 2.522 0.001 . . . . . . A 17 DG H2' . 30402 1 161 . 1 1 17 17 DG H2'' H 1 2.619 0.002 . . . . . . A 17 DG H2'' . 30402 1 162 . 1 1 17 17 DG H3' H 1 4.721 0.011 . . . . . . A 17 DG H3' . 30402 1 163 . 1 1 17 17 DG H4' H 1 4.133 0.000 . . . . . . A 17 DG H4' . 30402 1 164 . 1 1 17 17 DG H5' H 1 4.186 0.000 . . . . . . A 17 DG H5' . 30402 1 165 . 1 1 17 17 DG H5'' H 1 4.186 0.000 . . . . . . A 17 DG H5'' . 30402 1 166 . 1 1 17 17 DG H8 H 1 7.312 0.003 . . . . . . A 17 DG H8 . 30402 1 167 . 1 1 18 18 DG H1 H 1 10.601 0.004 . . . . . . A 18 DG H1 . 30402 1 168 . 1 1 18 18 DG H1' H 1 6.140 0.002 . . . . . . A 18 DG H1' . 30402 1 169 . 1 1 18 18 DG H2' H 1 2.468 0.004 . . . . . . A 18 DG H2' . 30402 1 170 . 1 1 18 18 DG H2'' H 1 2.543 0.002 . . . . . . A 18 DG H2'' . 30402 1 171 . 1 1 18 18 DG H3' H 1 4.945 0.000 . . . . . . A 18 DG H3' . 30402 1 172 . 1 1 18 18 DG H4' H 1 4.052 0.000 . . . . . . A 18 DG H4' . 30402 1 173 . 1 1 18 18 DG H5' H 1 3.942 0.001 . . . . . . A 18 DG H5' . 30402 1 174 . 1 1 18 18 DG H5'' H 1 3.942 0.001 . . . . . . A 18 DG H5'' . 30402 1 175 . 1 1 18 18 DG H8 H 1 7.648 0.001 . . . . . . A 18 DG H8 . 30402 1 176 . 1 1 19 19 DT H1' H 1 6.346 0.002 . . . . . . A 19 DT H1' . 30402 1 177 . 1 1 19 19 DT H2' H 1 2.386 0.039 . . . . . . A 19 DT H2' . 30402 1 178 . 1 1 19 19 DT H2'' H 1 2.505 0.002 . . . . . . A 19 DT H2'' . 30402 1 179 . 1 1 19 19 DT H3' H 1 4.736 0.002 . . . . . . A 19 DT H3' . 30402 1 180 . 1 1 19 19 DT H4' H 1 4.313 0.103 . . . . . . A 19 DT H4' . 30402 1 181 . 1 1 19 19 DT H5' H 1 4.123 0.001 . . . . . . A 19 DT H5' . 30402 1 182 . 1 1 19 19 DT H5'' H 1 3.976 0.001 . . . . . . A 19 DT H5'' . 30402 1 183 . 1 1 19 19 DT H6 H 1 7.721 0.003 . . . . . . A 19 DT H6 . 30402 1 184 . 1 1 19 19 DT H71 H 1 1.885 0.004 . . . . . . A 19 DT H71 . 30402 1 185 . 1 1 19 19 DT H72 H 1 1.885 0.004 . . . . . . A 19 DT H72 . 30402 1 186 . 1 1 19 19 DT H73 H 1 1.885 0.004 . . . . . . A 19 DT H73 . 30402 1 187 . 1 1 20 20 DT H1' H 1 6.433 0.002 . . . . . . A 20 DT H1' . 30402 1 188 . 1 1 20 20 DT H2' H 1 2.450 0.005 . . . . . . A 20 DT H2' . 30402 1 189 . 1 1 20 20 DT H2'' H 1 2.624 0.003 . . . . . . A 20 DT H2'' . 30402 1 190 . 1 1 20 20 DT H3' H 1 4.937 0.000 . . . . . . A 20 DT H3' . 30402 1 191 . 1 1 20 20 DT H4' H 1 4.353 0.002 . . . . . . A 20 DT H4' . 30402 1 192 . 1 1 20 20 DT H5' H 1 3.961 0.001 . . . . . . A 20 DT H5' . 30402 1 193 . 1 1 20 20 DT H5'' H 1 4.144 0.000 . . . . . . A 20 DT H5'' . 30402 1 194 . 1 1 20 20 DT H6 H 1 7.775 0.002 . . . . . . A 20 DT H6 . 30402 1 195 . 1 1 20 20 DT H71 H 1 2.011 0.002 . . . . . . A 20 DT H71 . 30402 1 196 . 1 1 20 20 DT H72 H 1 2.011 0.002 . . . . . . A 20 DT H72 . 30402 1 197 . 1 1 20 20 DT H73 H 1 2.011 0.002 . . . . . . A 20 DT H73 . 30402 1 198 . 1 1 21 21 DA H1' H 1 6.715 0.003 . . . . . . A 21 DA H1' . 30402 1 199 . 1 1 21 21 DA H2 H 1 8.444 0.000 . . . . . . A 21 DA H2 . 30402 1 200 . 1 1 21 21 DA H2' H 1 2.594 0.004 . . . . . . A 21 DA H2' . 30402 1 201 . 1 1 21 21 DA H2'' H 1 3.098 0.003 . . . . . . A 21 DA H2'' . 30402 1 202 . 1 1 21 21 DA H3' H 1 5.081 0.000 . . . . . . A 21 DA H3' . 30402 1 203 . 1 1 21 21 DA H4' H 1 4.506 0.000 . . . . . . A 21 DA H4' . 30402 1 204 . 1 1 21 21 DA H5' H 1 3.996 0.000 . . . . . . A 21 DA H5' . 30402 1 205 . 1 1 21 21 DA H5'' H 1 4.134 0.000 . . . . . . A 21 DA H5'' . 30402 1 206 . 1 1 21 21 DA H8 H 1 8.570 0.003 . . . . . . A 21 DA H8 . 30402 1 207 . 1 1 22 22 DG H1 H 1 11.025 0.010 . . . . . . A 22 DG H1 . 30402 1 208 . 1 1 22 22 DG H1' H 1 6.106 0.002 . . . . . . A 22 DG H1' . 30402 1 209 . 1 1 22 22 DG H2' H 1 3.593 0.005 . . . . . . A 22 DG H2' . 30402 1 210 . 1 1 22 22 DG H2'' H 1 3.033 0.006 . . . . . . A 22 DG H2'' . 30402 1 211 . 1 1 22 22 DG H3' H 1 5.031 0.001 . . . . . . A 22 DG H3' . 30402 1 212 . 1 1 22 22 DG H4' H 1 4.361 0.002 . . . . . . A 22 DG H4' . 30402 1 213 . 1 1 22 22 DG H5' H 1 3.946 0.000 . . . . . . A 22 DG H5' . 30402 1 214 . 1 1 22 22 DG H5'' H 1 4.022 0.000 . . . . . . A 22 DG H5'' . 30402 1 215 . 1 1 22 22 DG H8 H 1 7.546 0.002 . . . . . . A 22 DG H8 . 30402 1 216 . 1 1 23 23 DG H1 H 1 11.435 0.001 . . . . . . A 23 DG H1 . 30402 1 217 . 1 1 23 23 DG H1' H 1 5.778 0.002 . . . . . . A 23 DG H1' . 30402 1 218 . 1 1 23 23 DG H2' H 1 2.573 0.003 . . . . . . A 23 DG H2' . 30402 1 219 . 1 1 23 23 DG H2'' H 1 2.649 0.003 . . . . . . A 23 DG H2'' . 30402 1 220 . 1 1 23 23 DG H3' H 1 5.026 0.000 . . . . . . A 23 DG H3' . 30402 1 221 . 1 1 23 23 DG H4' H 1 4.353 0.001 . . . . . . A 23 DG H4' . 30402 1 222 . 1 1 23 23 DG H5' H 1 4.118 0.000 . . . . . . A 23 DG H5' . 30402 1 223 . 1 1 23 23 DG H8 H 1 7.983 0.003 . . . . . . A 23 DG H8 . 30402 1 224 . 1 1 24 24 DG H1 H 1 11.164 0.001 . . . . . . A 24 DG H1 . 30402 1 225 . 1 1 24 24 DG H1' H 1 6.164 0.001 . . . . . . A 24 DG H1' . 30402 1 226 . 1 1 24 24 DG H2' H 1 2.463 0.002 . . . . . . A 24 DG H2' . 30402 1 227 . 1 1 24 24 DG H2'' H 1 2.653 0.004 . . . . . . A 24 DG H2'' . 30402 1 228 . 1 1 24 24 DG H3' H 1 5.028 0.000 . . . . . . A 24 DG H3' . 30402 1 229 . 1 1 24 24 DG H4' H 1 4.434 0.000 . . . . . . A 24 DG H4' . 30402 1 230 . 1 1 24 24 DG H5' H 1 4.365 0.000 . . . . . . A 24 DG H5' . 30402 1 231 . 1 1 24 24 DG H8 H 1 7.755 0.002 . . . . . . A 24 DG H8 . 30402 1 232 . 1 1 25 25 DT H1' H 1 6.067 0.006 . . . . . . A 25 DT H1' . 30402 1 233 . 1 1 25 25 DT H2' H 1 2.113 0.006 . . . . . . A 25 DT H2' . 30402 1 234 . 1 1 25 25 DT H2'' H 1 2.381 0.002 . . . . . . A 25 DT H2'' . 30402 1 235 . 1 1 25 25 DT H3' H 1 4.723 0.001 . . . . . . A 25 DT H3' . 30402 1 236 . 1 1 25 25 DT H4' H 1 4.205 0.000 . . . . . . A 25 DT H4' . 30402 1 237 . 1 1 25 25 DT H5' H 1 4.117 0.000 . . . . . . A 25 DT H5' . 30402 1 238 . 1 1 25 25 DT H6 H 1 7.345 0.004 . . . . . . A 25 DT H6 . 30402 1 239 . 1 1 25 25 DT H71 H 1 1.465 0.002 . . . . . . A 25 DT H71 . 30402 1 240 . 1 1 25 25 DT H72 H 1 1.465 0.002 . . . . . . A 25 DT H72 . 30402 1 241 . 1 1 25 25 DT H73 H 1 1.465 0.002 . . . . . . A 25 DT H73 . 30402 1 242 . 1 1 26 26 DT H1' H 1 5.725 0.003 . . . . . . A 26 DT H1' . 30402 1 243 . 1 1 26 26 DT H2' H 1 1.995 0.003 . . . . . . A 26 DT H2' . 30402 1 244 . 1 1 26 26 DT H2'' H 1 1.995 0.003 . . . . . . A 26 DT H2'' . 30402 1 245 . 1 1 26 26 DT H4' H 1 3.821 0.002 . . . . . . A 26 DT H4' . 30402 1 246 . 1 1 26 26 DT H5' H 1 3.904 0.000 . . . . . . A 26 DT H5' . 30402 1 247 . 1 1 26 26 DT H5'' H 1 4.020 0.000 . . . . . . A 26 DT H5'' . 30402 1 248 . 1 1 26 26 DT H6 H 1 7.277 0.003 . . . . . . A 26 DT H6 . 30402 1 249 . 1 1 26 26 DT H71 H 1 1.515 0.002 . . . . . . A 26 DT H71 . 30402 1 250 . 1 1 26 26 DT H72 H 1 1.515 0.002 . . . . . . A 26 DT H72 . 30402 1 251 . 1 1 26 26 DT H73 H 1 1.515 0.002 . . . . . . A 26 DT H73 . 30402 1 252 . 2 2 1 1 EWV H1 H 1 6.809 0.001 . . . . . . A 101 EWV H1 . 30402 1 253 . 2 2 1 1 EWV 1H1 H 1 5.967 0.002 . . . . . . A 101 EWV 1H1 . 30402 1 254 . 2 2 1 1 EWV 2H1 H 1 5.515 0.001 . . . . . . A 101 EWV 2H1 . 30402 1 255 . 2 2 1 1 EWV 3H1 H 1 7.880 0.004 . . . . . . A 101 EWV 3H1 . 30402 1 256 . 2 2 1 1 EWV H4 H 1 6.385 0.002 . . . . . . A 101 EWV H4 . 30402 1 257 . 2 2 1 1 EWV H61 H 1 2.551 0.003 . . . . . . A 101 EWV H61 . 30402 1 258 . 2 2 1 1 EWV H62 H 1 2.919 0.004 . . . . . . A 101 EWV H62 . 30402 1 259 . 2 2 1 1 EWV H8 H 1 6.813 0.003 . . . . . . A 101 EWV H8 . 30402 1 260 . 2 2 1 1 EWV HA1 H 1 3.487 0.004 . . . . . . A 101 EWV HA1 . 30402 1 261 . 2 2 1 1 EWV HA2 H 1 3.487 0.004 . . . . . . A 101 EWV HA2 . 30402 1 262 . 2 2 1 1 EWV HA3 H 1 3.487 0.004 . . . . . . A 101 EWV HA3 . 30402 1 263 . 2 2 1 1 EWV HB1 H 1 3.567 0.002 . . . . . . A 101 EWV HB1 . 30402 1 264 . 2 2 1 1 EWV HB2 H 1 3.567 0.002 . . . . . . A 101 EWV HB2 . 30402 1 265 . 2 2 1 1 EWV HB3 H 1 3.567 0.002 . . . . . . A 101 EWV HB3 . 30402 1 266 . 2 2 1 1 EWV HC1 H 1 6.249 0.005 . . . . . . A 101 EWV HC1 . 30402 1 267 . 2 2 1 1 EWV HC2 H 1 6.166 0.002 . . . . . . A 101 EWV HC2 . 30402 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 30402 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 30402 2 2 '2D 1H-1H TOCSY' . . . 30402 2 3 '2D 1H-1H NOESY' . . . 30402 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 DT H6 H 1 7.293 0.003 . . . . . . A 1 DT H6 . 30402 2 2 . 1 1 2 2 DT H71 H 1 1.383 0.000 . . . . . . A 2 DT H71 . 30402 2 3 . 1 1 2 2 DT H72 H 1 1.383 0.000 . . . . . . A 2 DT H72 . 30402 2 4 . 1 1 2 2 DT H73 H 1 1.383 0.000 . . . . . . A 2 DT H73 . 30402 2 5 . 1 1 4 4 DG H8 H 1 7.343 0.001 . . . . . . A 4 DG H8 . 30402 2 6 . 1 1 13 13 DT H6 H 1 7.630 0.012 . . . . . . A 13 DT H6 . 30402 2 7 . 1 1 13 13 DT H71 H 1 1.875 0.000 . . . . . . A 13 DT H71 . 30402 2 8 . 1 1 13 13 DT H72 H 1 1.875 0.000 . . . . . . A 13 DT H72 . 30402 2 9 . 1 1 13 13 DT H73 H 1 1.875 0.000 . . . . . . A 13 DT H73 . 30402 2 10 . 1 1 14 14 DT H6 H 1 7.299 0.002 . . . . . . A 14 DT H6 . 30402 2 11 . 1 1 14 14 DT H71 H 1 1.602 0.000 . . . . . . A 14 DT H71 . 30402 2 12 . 1 1 14 14 DT H72 H 1 1.602 0.000 . . . . . . A 14 DT H72 . 30402 2 13 . 1 1 14 14 DT H73 H 1 1.602 0.000 . . . . . . A 14 DT H73 . 30402 2 14 . 1 1 15 15 DA H8 H 1 8.145 0.000 . . . . . . A 15 DA H8 . 30402 2 15 . 1 1 16 16 DG H8 H 1 7.062 0.000 . . . . . . A 16 DG H8 . 30402 2 16 . 1 1 17 17 DG H8 H 1 7.633 0.009 . . . . . . A 17 DG H8 . 30402 2 17 . 1 1 19 19 DT H6 H 1 7.858 0.000 . . . . . . A 19 DT H6 . 30402 2 18 . 1 1 23 23 DG H8 H 1 7.889 0.000 . . . . . . A 23 DG H8 . 30402 2 stop_ save_