data_36698 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36698 _Entry.Title ; Solution NMR structure of the 1:1 complex of NOP56 intronic G-quadruplex bound with pyridostatin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-10-11 _Entry.Accession_date 2024-10-30 _Entry.Last_release_date 2024-10-30 _Entry.Original_release_date 2024-10-30 _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 Z. Yan Z. . . . 36698 2 L. Wan L. . . . 36698 3 P. Guo P. . . . 36698 4 D. Han D. . . . 36698 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 36698 'NOP56 oncogene' . 36698 PDS . 36698 'antiparallel G4' . 36698 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36698 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 136 36698 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2025-12-12 . original BMRB . 36698 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9JX5 'BMRB Entry Tracking System' 36698 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36698 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 40047221 _Citation.DOI 10.1002/advs.202406230 _Citation.Full_citation . _Citation.Title ; Structural Insights into an Antiparallel Chair-Type G-Quadruplex From the Intron of NOP56 Oncogene. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Adv. Sci (Weinh).' _Citation.Journal_name_full 'Advanced science (Weinheim, Baden-Wurttemberg, Germany)' _Citation.Journal_volume 12 _Citation.Journal_issue 16 _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 e2406230 _Citation.Page_last e2406230 _Citation.Year 2025 _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 Zhenzhen Yan Z. . . . 36698 1 2 Axin He A. . . . 36698 1 3 Liqi Wan L. . . . 36698 1 4 Qian Gao Q. . . . 36698 1 5 Yan Jiang Y. . . . 36698 1 6 Yang Wang Y. . . . 36698 1 7 Ercheng Wang E. . . . 36698 1 8 Changling Li C. . . . 36698 1 9 Yingquan Yang Y. . . . 36698 1 10 Yingjie Li Y. . . . 36698 1 11 Pei Guo P. . . . 36698 1 12 Da Han D. . . . 36698 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36698 _Assembly.ID 1 _Assembly.Name '1:1 complex NOP56 intronic G-quadruplex bound with pyridostatin' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass 7149.818 _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 . . . . . . 36698 1 2 entity_7V8 2 $entity_7V8 B A yes . . . . . . 36698 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 DG 1 . A 1 DG . start . . 36698 1 . 1 1 10 DC 10 . A 10 DC . middle . . 36698 1 . 1 1 11 DC 11 . A 11 DC . middle . . 36698 1 . 1 1 12 DT 12 . A 12 DT . middle . . 36698 1 . 1 1 13 DG 13 . A 13 DG . middle . . 36698 1 . 1 1 14 DG 14 . A 14 DG . middle . . 36698 1 . 1 1 15 DG 15 . A 15 DG . middle . . 36698 1 . 1 1 16 DC 16 . A 16 DC . middle . . 36698 1 . 1 1 17 DC 17 . A 17 DC . middle . . 36698 1 . 1 1 18 DT 18 . A 18 DT . middle . . 36698 1 . 1 1 19 DG 19 . A 19 DG . middle . . 36698 1 . 1 1 2 DG 2 . A 2 DG . middle . . 36698 1 . 1 1 20 DG 20 . A 20 DG . middle . . 36698 1 . 1 1 21 DG 21 . A 21 DG . end . . 36698 1 . 1 1 3 DG 3 . A 3 DG . middle . . 36698 1 . 1 1 4 DC 4 . A 4 DC . middle . . 36698 1 . 1 1 5 DC 5 . A 5 DC . middle . . 36698 1 . 1 1 6 DT 6 . A 6 DT . middle . . 36698 1 . 1 1 7 DG 7 . A 7 DG . middle . . 36698 1 . 1 1 8 DG 8 . A 8 DG . middle . . 36698 1 . 1 1 9 DG 9 . A 9 DG . middle . . 36698 1 . 2 2 1 7V8 1 . A 101 7V8 . . . . 36698 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36698 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name "DNA (5'-D(*GP*GP*GP*CP*CP*TP*GP*GP*GP*CP*CP*TP*GP*GP*GP*CP*CP*TP*GP*GP*G)-3')" _Entity.Type polymer _Entity.Polymer_common_type DNA _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GGGCCTGGGCCTGGGCCTGG G ; _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 21 _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 6553.182 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 DG . 36698 1 2 2 DG . 36698 1 3 3 DG . 36698 1 4 4 DC . 36698 1 5 5 DC . 36698 1 6 6 DT . 36698 1 7 7 DG . 36698 1 8 8 DG . 36698 1 9 9 DG . 36698 1 10 10 DC . 36698 1 11 11 DC . 36698 1 12 12 DT . 36698 1 13 13 DG . 36698 1 14 14 DG . 36698 1 15 15 DG . 36698 1 16 16 DC . 36698 1 17 17 DC . 36698 1 18 18 DT . 36698 1 19 19 DG . 36698 1 20 20 DG . 36698 1 21 21 DG . 36698 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . DG 1 1 36698 1 . DG 2 2 36698 1 . DG 3 3 36698 1 . DC 4 4 36698 1 . DC 5 5 36698 1 . DT 6 6 36698 1 . DG 7 7 36698 1 . DG 8 8 36698 1 . DG 9 9 36698 1 . DC 10 10 36698 1 . DC 11 11 36698 1 . DT 12 12 36698 1 . DG 13 13 36698 1 . DG 14 14 36698 1 . DG 15 15 36698 1 . DC 16 16 36698 1 . DC 17 17 36698 1 . DT 18 18 36698 1 . DG 19 19 36698 1 . DG 20 20 36698 1 . DG 21 21 36698 1 stop_ save_ save_entity_7V8 _Entity.Sf_category entity _Entity.Sf_framecode entity_7V8 _Entity.Entry_ID 36698 _Entity.ID 2 _Entity.BMRB_code 7V8 _Entity.Name 4-(2-azanylethoxy)-N2,N6-bis[4-(2-azanylethoxy)quinolin-2-yl]pyridine-2,6-dicarboxamide _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 7V8 _Entity.Nonpolymer_comp_label $chem_comp_7V8 _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 596.636 _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 7V8 $chem_comp_7V8 36698 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 36698 _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 . . . . . . . . . . . . . 36698 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 36698 _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 . . . . . . . . . . . . . . . 36698 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_7V8 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_7V8 _Chem_comp.Entry_ID 36698 _Chem_comp.ID 7V8 _Chem_comp.Provenance . _Chem_comp.Name 4-(2-azanylethoxy)-N2,N6-bis[4-(2-azanylethoxy)quinolin-2-yl]pyridine-2,6-dicarboxamide _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code 7V8 _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 Pyridostatin _Chem_comp.Formal_charge . _Chem_comp.Paramagnetic . _Chem_comp.Aromatic . _Chem_comp.Formula 'C31 H32 N8 O5' _Chem_comp.Formula_weight 596.636 _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _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_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 C6 . C6 . . C . . N . . . . . yes . . . . . . . . . . . . . . 1 . 36698 7V8 N13 . N13 . . N . . N . . . . . no . . . . . . . . . . . . . . 2 . 36698 7V8 C2 . C2 . . C . . N . . . . . yes . . . . . . . . . . . . . . 3 . 36698 7V8 C5 . C5 . . C . . N . . . . . yes . . . . . . . . . . . . . . 4 . 36698 7V8 C11 . C11 . . C . . N . . . . . no . . . . . . . . . . . . . . 5 . 36698 7V8 C18 . C18 . . C . . N . . . . . yes . . . . . . . . . . . . . . 6 . 36698 7V8 C29 . C29 . . C . . N . . . . . yes . . . . . . . . . . . . . . 7 . 36698 7V8 C31 . C31 . . C . . N . . . . . yes . . . . . . . . . . . . . . 8 . 36698 7V8 C28 . C28 . . C . . N . . . . . yes . . . . . . . . . . . . . . 9 . 36698 7V8 C23 . C23 . . C . . N . . . . . yes . . . . . . . . . . . . . . 10 . 36698 7V8 C26 . C26 . . C . . N . . . . . yes . . . . . . . . . . . . . . 11 . 36698 7V8 C1 . C1 . . C . . N . . . . . yes . . . . . . . . . . . . . . 12 . 36698 7V8 C16 . C16 . . C . . N . . . . . yes . . . . . . . . . . . . . . 13 . 36698 7V8 C7 . C7 . . C . . N . . . . . no . . . . . . . . . . . . . . 14 . 36698 7V8 C15 . C15 . . C . . N . . . . . yes . . . . . . . . . . . . . . 15 . 36698 7V8 C21 . C21 . . C . . N . . . . . yes . . . . . . . . . . . . . . 16 . 36698 7V8 N9 . N9 . . N . . N . . . . . no . . . . . . . . . . . . . . 17 . 36698 7V8 C4 . C4 . . C . . N . . . . . yes . . . . . . . . . . . . . . 18 . 36698 7V8 C10 . C10 . . C . . N . . . . . yes . . . . . . . . . . . . . . 19 . 36698 7V8 C17 . C17 . . C . . N . . . . . yes . . . . . . . . . . . . . . 20 . 36698 7V8 C22 . C22 . . C . . N . . . . . yes . . . . . . . . . . . . . . 21 . 36698 7V8 C27 . C27 . . C . . N . . . . . yes . . . . . . . . . . . . . . 22 . 36698 7V8 C32 . C32 . . C . . N . . . . . yes . . . . . . . . . . . . . . 23 . 36698 7V8 N36 . N36 . . N . . N . . . . . no . . . . . . . . . . . . . . 24 . 36698 7V8 C35 . C35 . . C . . N . . . . . no . . . . . . . . . . . . . . 25 . 36698 7V8 C34 . C34 . . C . . N . . . . . no . . . . . . . . . . . . . . 26 . 36698 7V8 O33 . O33 . . O . . N . . . . . no . . . . . . . . . . . . . . 27 . 36698 7V8 N19 . N19 . . N . . N . . . . . yes . . . . . . . . . . . . . . 28 . 36698 7V8 C20 . C20 . . C . . N . . . . . yes . . . . . . . . . . . . . . 29 . 36698 7V8 O8 . O8 . . O . . N . . . . . no . . . . . . . . . . . . . . 30 . 36698 7V8 N3 . N3 . . N . . N . . . . . yes . . . . . . . . . . . . . . 31 . 36698 7V8 O49 . O49 . . O . . N . . . . . no . . . . . . . . . . . . . . 32 . 36698 7V8 C50 . C50 . . C . . N . . . . . no . . . . . . . . . . . . . . 33 . 36698 7V8 C51 . C51 . . C . . N . . . . . no . . . . . . . . . . . . . . 34 . 36698 7V8 N52 . N52 . . N . . N . . . . . no . . . . . . . . . . . . . . 35 . 36698 7V8 O12 . O12 . . O . . N . . . . . no . . . . . . . . . . . . . . 36 . 36698 7V8 C14 . C14 . . C . . N . . . . . yes . . . . . . . . . . . . . . 37 . 36698 7V8 N24 . N24 . . N . . N . . . . . yes . . . . . . . . . . . . . . 38 . 36698 7V8 C25 . C25 . . C . . N . . . . . yes . . . . . . . . . . . . . . 39 . 36698 7V8 C30 . C30 . . C . . N . . . . . yes . . . . . . . . . . . . . . 40 . 36698 7V8 O37 . O37 . . O . . N . . . . . no . . . . . . . . . . . . . . 41 . 36698 7V8 C38 . C38 . . C . . N . . . . . no . . . . . . . . . . . . . . 42 . 36698 7V8 C39 . C39 . . C . . N . . . . . no . . . . . . . . . . . . . . 43 . 36698 7V8 N40 . N40 . . N . . N . . . . . no . . . . . . . . . . . . . . 44 . 36698 7V8 H56 . H56 . . H . . N . . . . . no . . . . . . . . . . . . . . 45 . 36698 7V8 H54 . H54 . . H . . N . . . . . no . . . . . . . . . . . . . . 46 . 36698 7V8 H63 . H63 . . H . . N . . . . . no . . . . . . . . . . . . . . 47 . 36698 7V8 H65 . H65 . . H . . N . . . . . no . . . . . . . . . . . . . . 48 . 36698 7V8 H62 . H62 . . H . . N . . . . . no . . . . . . . . . . . . . . 49 . 36698 7V8 H61 . H61 . . H . . N . . . . . no . . . . . . . . . . . . . . 50 . 36698 7V8 H53 . H53 . . H . . N . . . . . no . . . . . . . . . . . . . . 51 . 36698 7V8 H57 . H57 . . H . . N . . . . . no . . . . . . . . . . . . . . 52 . 36698 7V8 H59 . H59 . . H . . N . . . . . no . . . . . . . . . . . . . . 53 . 36698 7V8 H55 . H55 . . H . . N . . . . . no . . . . . . . . . . . . . . 54 . 36698 7V8 H60 . H60 . . H . . N . . . . . no . . . . . . . . . . . . . . 55 . 36698 7V8 H66 . H66 . . H . . N . . . . . no . . . . . . . . . . . . . . 56 . 36698 7V8 H34 . H34 . . H . . N . . . . . no . . . . . . . . . . . . . . 57 . 36698 7V8 H35 . H35 . . H . . N . . . . . no . . . . . . . . . . . . . . 58 . 36698 7V8 H69 . H69 . . H . . N . . . . . no . . . . . . . . . . . . . . 59 . 36698 7V8 H70 . H70 . . H . . N . . . . . no . . . . . . . . . . . . . . 60 . 36698 7V8 H67 . H67 . . H . . N . . . . . no . . . . . . . . . . . . . . 61 . 36698 7V8 H68 . H68 . . H . . N . . . . . no . . . . . . . . . . . . . . 62 . 36698 7V8 H58 . H58 . . H . . N . . . . . no . . . . . . . . . . . . . . 63 . 36698 7V8 H92 . H92 . . H . . N . . . . . no . . . . . . . . . . . . . . 64 . 36698 7V8 H91 . H91 . . H . . N . . . . . no . . . . . . . . . . . . . . 65 . 36698 7V8 H94 . H94 . . H . . N . . . . . no . . . . . . . . . . . . . . 66 . 36698 7V8 H93 . H93 . . H . . N . . . . . no . . . . . . . . . . . . . . 67 . 36698 7V8 H97 . H97 . . H . . N . . . . . no . . . . . . . . . . . . . . 68 . 36698 7V8 H95 . H95 . . H . . N . . . . . no . . . . . . . . . . . . . . 69 . 36698 7V8 H64 . H64 . . H . . N . . . . . no . . . . . . . . . . . . . . 70 . 36698 7V8 H71 . H71 . . H . . N . . . . . no . . . . . . . . . . . . . . 71 . 36698 7V8 H72 . H72 . . H . . N . . . . . no . . . . . . . . . . . . . . 72 . 36698 7V8 H73 . H73 . . H . . N . . . . . no . . . . . . . . . . . . . . 73 . 36698 7V8 H74 . H74 . . H . . N . . . . . no . . . . . . . . . . . . . . 74 . 36698 7V8 H31 . H31 . . H . . N . . . . . no . . . . . . . . . . . . . . 75 . 36698 7V8 H32 . H32 . . H . . N . . . . . no . . . . . . . . . . . . . . 76 . 36698 7V8 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 N36 C35 no N 1 . 36698 7V8 2 . sing C35 C34 no N 2 . 36698 7V8 3 . sing C34 O33 no N 3 . 36698 7V8 4 . sing O33 C16 no N 4 . 36698 7V8 5 . doub C16 C15 yes N 5 . 36698 7V8 6 . sing C16 C17 yes N 6 . 36698 7V8 7 . sing C20 C17 yes N 7 . 36698 7V8 8 . doub C20 C21 yes N 8 . 36698 7V8 9 . sing N52 C51 no N 9 . 36698 7V8 10 . sing C15 C10 yes N 10 . 36698 7V8 11 . doub C17 C18 yes N 11 . 36698 7V8 12 . doub O8 C7 no N 12 . 36698 7V8 13 . sing C21 C22 yes N 13 . 36698 7V8 14 . sing C51 C50 no N 14 . 36698 7V8 15 . sing C10 N9 no N 15 . 36698 7V8 16 . doub C10 N19 yes N 16 . 36698 7V8 17 . sing C50 O49 no N 17 . 36698 7V8 18 . sing C7 N9 no N 18 . 36698 7V8 19 . sing C7 C2 no N 19 . 36698 7V8 20 . sing C18 N19 yes N 20 . 36698 7V8 21 . sing C18 C23 yes N 21 . 36698 7V8 22 . doub C22 C23 yes N 22 . 36698 7V8 23 . doub C1 C2 yes N 23 . 36698 7V8 24 . sing C1 C6 yes N 24 . 36698 7V8 25 . sing C2 N3 yes N 25 . 36698 7V8 26 . sing O49 C6 no N 26 . 36698 7V8 27 . doub C6 C5 yes N 27 . 36698 7V8 28 . doub N3 C4 yes N 28 . 36698 7V8 29 . sing C5 C4 yes N 29 . 36698 7V8 30 . sing C4 C11 no N 30 . 36698 7V8 31 . sing C11 N13 no N 31 . 36698 7V8 32 . doub C11 O12 no N 32 . 36698 7V8 33 . sing N13 C14 no N 33 . 36698 7V8 34 . doub N24 C14 yes N 34 . 36698 7V8 35 . sing N24 C25 yes N 35 . 36698 7V8 36 . sing C14 C28 yes N 36 . 36698 7V8 37 . sing C29 C25 yes N 37 . 36698 7V8 38 . doub C29 C30 yes N 38 . 36698 7V8 39 . doub C25 C26 yes N 39 . 36698 7V8 40 . doub C28 C27 yes N 40 . 36698 7V8 41 . sing C30 C31 yes N 41 . 36698 7V8 42 . sing C26 C27 yes N 42 . 36698 7V8 43 . sing C26 C32 yes N 43 . 36698 7V8 44 . sing C27 O37 no N 44 . 36698 7V8 45 . doub C31 C32 yes N 45 . 36698 7V8 46 . sing O37 C38 no N 46 . 36698 7V8 47 . sing C38 C39 no N 47 . 36698 7V8 48 . sing C39 N40 no N 48 . 36698 7V8 49 . sing N13 H56 no N 49 . 36698 7V8 50 . sing C5 H54 no N 50 . 36698 7V8 51 . sing C29 H63 no N 51 . 36698 7V8 52 . sing C31 H65 no N 52 . 36698 7V8 53 . sing C28 H62 no N 53 . 36698 7V8 54 . sing C23 H61 no N 54 . 36698 7V8 55 . sing C1 H53 no N 55 . 36698 7V8 56 . sing C15 H57 no N 56 . 36698 7V8 57 . sing C21 H59 no N 57 . 36698 7V8 58 . sing N9 H55 no N 58 . 36698 7V8 59 . sing C22 H60 no N 59 . 36698 7V8 60 . sing C32 H66 no N 60 . 36698 7V8 61 . sing N36 H34 no N 61 . 36698 7V8 62 . sing N36 H35 no N 62 . 36698 7V8 63 . sing C35 H69 no N 63 . 36698 7V8 64 . sing C35 H70 no N 64 . 36698 7V8 65 . sing C34 H67 no N 65 . 36698 7V8 66 . sing C34 H68 no N 66 . 36698 7V8 67 . sing C20 H58 no N 67 . 36698 7V8 68 . sing C50 H92 no N 68 . 36698 7V8 69 . sing C50 H91 no N 69 . 36698 7V8 70 . sing C51 H94 no N 70 . 36698 7V8 71 . sing C51 H93 no N 71 . 36698 7V8 72 . sing N52 H97 no N 72 . 36698 7V8 73 . sing N52 H95 no N 73 . 36698 7V8 74 . sing C30 H64 no N 74 . 36698 7V8 75 . sing C38 H71 no N 75 . 36698 7V8 76 . sing C38 H72 no N 76 . 36698 7V8 77 . sing C39 H73 no N 77 . 36698 7V8 78 . sing C39 H74 no N 78 . 36698 7V8 79 . sing N40 H31 no N 79 . 36698 7V8 80 . sing N40 H32 no N 80 . 36698 7V8 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36698 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.5 mM DNA (5'-D(*GP*GP*GP*CP*CP*TP*GP*GP*GP*CP*CP*TP*GP*GP*GP*CP*CP*TP*GP*GP*G)-3'), 1 mM sodium phosphate, 0.02 mM DSS, 1.5 mM pyridostatin, 99.96% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '99.96% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 "DNA (5'-D(*GP*GP*GP*CP*CP*TP*GP*GP*GP*CP*CP*TP*GP*GP*GP*CP*CP*TP*GP*GP*G)-3')" 'natural abundance' 1 $assembly 1 $entity_1 . DNA 0.5 . . mM . . . . 36698 1 2 pyridostatin 'natural abundance' . . . . . 'G-quadruplex stabilizing agent' 1.5 . . mM . . . . 36698 1 3 'sodium phosphate' 'natural abundance' . . . . . buffer 1 . . mM . . . . 36698 1 4 DSS 'natural abundance' . . . . . 'internal reference' 0.02 . . mM . . . . 36698 1 5 D2O [U-2H] . . . . . solvent 99.96 . . % . . . . 36698 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 36698 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.5 mM DNA (5'-D(*GP*GP*GP*CP*CP*TP*GP*GP*GP*CP*CP*TP*GP*GP*GP*CP*CP*TP*GP*GP*G)-3'), 1 mM sodium phosphate, 0.02 mM DSS, 1.5 mM pyridostatin, 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 (5'-D(*GP*GP*GP*CP*CP*TP*GP*GP*GP*CP*CP*TP*GP*GP*GP*CP*CP*TP*GP*GP*G)-3')" 'natural abundance' 1 $assembly 1 $entity_1 . DNA 0.5 . . mM . . . . 36698 2 2 pyridostatin 'natural abundance' . . . . . 'G-quadruplex stabilizing agent' 1.5 . . mM . . . . 36698 2 3 'sodium phosphate' 'natural abundance' . . . . . buffer 1 . . mM . . . . 36698 2 4 DSS 'natural abundance' . . . . . 'internal reference' 0.02 . . mM . . . . 36698 2 5 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 36698 2 6 D2O [U-2H] . . . . . solvent 10 . . % . . . . 36698 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 36698 _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' 1 . mM 36698 1 pH 7 . pH 36698 1 pressure 1 . atm 36698 1 temperature 298 . K 36698 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36698 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 36698 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 36698 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36698 _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' . . 36698 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 36698 2 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 36698 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list_1 _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list_1 _NMR_spectrometer_list.Entry_ID 36698 _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 . 600 . . . 36698 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 36698 _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' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36698 1 2 '2D 1H-1H NOESY' . . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36698 1 3 '2D 1H-1H TOCSY' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36698 1 4 '2D 1H-1H COSY' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36698 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 36698 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 36698 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 36698 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $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' 1 $sample_1 isotropic 36698 1 2 '2D 1H-1H NOESY' 2 $sample_2 isotropic 36698 1 3 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 36698 1 4 '2D 1H-1H COSY' 1 $sample_1 isotropic 36698 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 DG H1' H 1 6.20 0.02 . 1 . . . . A 1 DG H1' . 36698 1 2 . 1 . 1 1 1 DG H2' H 1 2.80 0.02 . 1 . . . . A 1 DG H2' . 36698 1 3 . 1 . 1 1 1 DG H2'' H 1 2.80 0.02 . 1 . . . . A 1 DG H2'' . 36698 1 4 . 1 . 1 1 1 DG H3' H 1 5.05 0.02 . 1 . . . . A 1 DG H3' . 36698 1 5 . 1 . 1 1 1 DG H8 H 1 7.90 0.02 . 1 . . . . A 1 DG H8 . 36698 1 6 . 1 . 1 2 2 DG H1 H 1 11.12 0.02 . 1 . . . . A 2 DG H1 . 36698 1 7 . 1 . 1 2 2 DG H1' H 1 6.08 0.02 . 1 . . . . A 2 DG H1' . 36698 1 8 . 1 . 1 2 2 DG H2' H 1 3.63 0.02 . 1 . . . . A 2 DG H2' . 36698 1 9 . 1 . 1 2 2 DG H2'' H 1 2.87 0.02 . 1 . . . . A 2 DG H2'' . 36698 1 10 . 1 . 1 2 2 DG H8 H 1 7.51 0.02 . 1 . . . . A 2 DG H8 . 36698 1 11 . 1 . 1 3 3 DG H1 H 1 11.99 0.02 . 1 . . . . A 3 DG H1 . 36698 1 12 . 1 . 1 3 3 DG H1' H 1 5.64 0.02 . 1 . . . . A 3 DG H1' . 36698 1 13 . 1 . 1 3 3 DG H2' H 1 2.60 0.02 . 1 . . . . A 3 DG H2' . 36698 1 14 . 1 . 1 3 3 DG H2'' H 1 2.53 0.02 . 1 . . . . A 3 DG H2'' . 36698 1 15 . 1 . 1 3 3 DG H3' H 1 4.95 0.02 . 1 . . . . A 3 DG H3' . 36698 1 16 . 1 . 1 3 3 DG H4' H 1 4.44 0.02 . 1 . . . . A 3 DG H4' . 36698 1 17 . 1 . 1 3 3 DG H8 H 1 7.97 0.02 . 1 . . . . A 3 DG H8 . 36698 1 18 . 1 . 1 4 4 DC H1' H 1 6.05 0.02 . 1 . . . . A 4 DC H1' . 36698 1 19 . 1 . 1 4 4 DC H2' H 1 2.51 0.02 . 1 . . . . A 4 DC H2' . 36698 1 20 . 1 . 1 4 4 DC H2'' H 1 2.51 0.02 . 1 . . . . A 4 DC H2'' . 36698 1 21 . 1 . 1 4 4 DC H5 H 1 5.01 0.02 . 1 . . . . A 4 DC H5 . 36698 1 22 . 1 . 1 4 4 DC H6 H 1 7.24 0.02 . 1 . . . . A 4 DC H6 . 36698 1 23 . 1 . 1 4 4 DC H41 H 1 9.27 0.02 . 1 . . . . A 4 DC H41 . 36698 1 24 . 1 . 1 4 4 DC H42 H 1 8.63 0.02 . 1 . . . . A 4 DC H42 . 36698 1 25 . 1 . 1 5 5 DC H1' H 1 5.37 0.02 . 1 . . . . A 5 DC H1' . 36698 1 26 . 1 . 1 5 5 DC H2' H 1 1.27 0.02 . 1 . . . . A 5 DC H2' . 36698 1 27 . 1 . 1 5 5 DC H2'' H 1 2.34 0.02 . 1 . . . . A 5 DC H2'' . 36698 1 28 . 1 . 1 5 5 DC H3' H 1 4.44 0.02 . 1 . . . . A 5 DC H3' . 36698 1 29 . 1 . 1 5 5 DC H5 H 1 5.42 0.02 . 1 . . . . A 5 DC H5 . 36698 1 30 . 1 . 1 5 5 DC H6 H 1 7.14 0.02 . 1 . . . . A 5 DC H6 . 36698 1 31 . 1 . 1 5 5 DC H41 H 1 8.48 0.02 . 1 . . . . A 5 DC H41 . 36698 1 32 . 1 . 1 5 5 DC H42 H 1 7.30 0.02 . 1 . . . . A 5 DC H42 . 36698 1 33 . 1 . 1 6 6 DT H1' H 1 6.02 0.02 . 1 . . . . A 6 DT H1' . 36698 1 34 . 1 . 1 6 6 DT H2' H 1 2.09 0.02 . 1 . . . . A 6 DT H2' . 36698 1 35 . 1 . 1 6 6 DT H2'' H 1 2.26 0.02 . 1 . . . . A 6 DT H2'' . 36698 1 36 . 1 . 1 6 6 DT H3' H 1 4.70 0.02 . 1 . . . . A 6 DT H3' . 36698 1 37 . 1 . 1 6 6 DT H6 H 1 7.36 0.02 . 1 . . . . A 6 DT H6 . 36698 1 38 . 1 . 1 6 6 DT H71 H 1 1.50 0.02 . 1 . . . . A 6 DT H71 . 36698 1 39 . 1 . 1 6 6 DT H72 H 1 1.50 0.02 . 1 . . . . A 6 DT H72 . 36698 1 40 . 1 . 1 6 6 DT H73 H 1 1.50 0.02 . 1 . . . . A 6 DT H73 . 36698 1 41 . 1 . 1 7 7 DG H1 H 1 12.96 0.02 . 1 . . . . A 7 DG H1 . 36698 1 42 . 1 . 1 7 7 DG H1' H 1 6.14 0.02 . 1 . . . . A 7 DG H1' . 36698 1 43 . 1 . 1 7 7 DG H2' H 1 2.53 0.02 . 1 . . . . A 7 DG H2' . 36698 1 44 . 1 . 1 7 7 DG H2'' H 1 2.90 0.02 . 1 . . . . A 7 DG H2'' . 36698 1 45 . 1 . 1 7 7 DG H8 H 1 7.81 0.02 . 1 . . . . A 7 DG H8 . 36698 1 46 . 1 . 1 8 8 DG H1 H 1 11.25 0.02 . 1 . . . . A 8 DG H1 . 36698 1 47 . 1 . 1 8 8 DG H1' H 1 5.83 0.02 . 1 . . . . A 8 DG H1' . 36698 1 48 . 1 . 1 8 8 DG H2' H 1 3.21 0.02 . 1 . . . . A 8 DG H2' . 36698 1 49 . 1 . 1 8 8 DG H2'' H 1 2.76 0.02 . 1 . . . . A 8 DG H2'' . 36698 1 50 . 1 . 1 8 8 DG H3' H 1 5.03 0.02 . 1 . . . . A 8 DG H3' . 36698 1 51 . 1 . 1 8 8 DG H4' H 1 4.41 0.02 . 1 . . . . A 8 DG H4' . 36698 1 52 . 1 . 1 8 8 DG H8 H 1 7.11 0.02 . 1 . . . . A 8 DG H8 . 36698 1 53 . 1 . 1 9 9 DG H1 H 1 10.80 0.02 . 1 . . . . A 9 DG H1 . 36698 1 54 . 1 . 1 9 9 DG H1' H 1 5.74 0.02 . 1 . . . . A 9 DG H1' . 36698 1 55 . 1 . 1 9 9 DG H2' H 1 2.75 0.02 . 1 . . . . A 9 DG H2' . 36698 1 56 . 1 . 1 9 9 DG H2'' H 1 2.52 0.02 . 1 . . . . A 9 DG H2'' . 36698 1 57 . 1 . 1 9 9 DG H8 H 1 8.07 0.02 . 1 . . . . A 9 DG H8 . 36698 1 58 . 1 . 1 10 10 DC H1' H 1 6.12 0.02 . 1 . . . . A 10 DC H1' . 36698 1 59 . 1 . 1 10 10 DC H2' H 1 2.40 0.02 . 1 . . . . A 10 DC H2' . 36698 1 60 . 1 . 1 10 10 DC H2'' H 1 2.17 0.02 . 1 . . . . A 10 DC H2'' . 36698 1 61 . 1 . 1 10 10 DC H3' H 1 4.68 0.02 . 1 . . . . A 10 DC H3' . 36698 1 62 . 1 . 1 10 10 DC H5 H 1 5.85 0.02 . 1 . . . . A 10 DC H5 . 36698 1 63 . 1 . 1 10 10 DC H6 H 1 7.81 0.02 . 1 . . . . A 10 DC H6 . 36698 1 64 . 1 . 1 11 11 DC H1' H 1 6.05 0.02 . 1 . . . . A 11 DC H1' . 36698 1 65 . 1 . 1 11 11 DC H2' H 1 2.61 0.02 . 1 . . . . A 11 DC H2' . 36698 1 66 . 1 . 1 11 11 DC H2'' H 1 2.31 0.02 . 1 . . . . A 11 DC H2'' . 36698 1 67 . 1 . 1 11 11 DC H3' H 1 4.91 0.02 . 1 . . . . A 11 DC H3' . 36698 1 68 . 1 . 1 11 11 DC H4' H 1 4.52 0.02 . 1 . . . . A 11 DC H4' . 36698 1 69 . 1 . 1 11 11 DC H5 H 1 5.69 0.02 . 1 . . . . A 11 DC H5 . 36698 1 70 . 1 . 1 11 11 DC H6 H 1 7.64 0.02 . 1 . . . . A 11 DC H6 . 36698 1 71 . 1 . 1 12 12 DT H1' H 1 5.81 0.02 . 1 . . . . A 12 DT H1' . 36698 1 72 . 1 . 1 12 12 DT H2' H 1 1.48 0.02 . 1 . . . . A 12 DT H2' . 36698 1 73 . 1 . 1 12 12 DT H2'' H 1 2.03 0.02 . 1 . . . . A 12 DT H2'' . 36698 1 74 . 1 . 1 12 12 DT H6 H 1 7.19 0.02 . 1 . . . . A 12 DT H6 . 36698 1 75 . 1 . 1 12 12 DT H71 H 1 1.36 0.02 . 1 . . . . A 12 DT H71 . 36698 1 76 . 1 . 1 12 12 DT H72 H 1 1.36 0.02 . 1 . . . . A 12 DT H72 . 36698 1 77 . 1 . 1 12 12 DT H73 H 1 1.36 0.02 . 1 . . . . A 12 DT H73 . 36698 1 78 . 1 . 1 13 13 DG H1' H 1 6.04 0.02 . 1 . . . . A 13 DG H1' . 36698 1 79 . 1 . 1 13 13 DG H8 H 1 7.54 0.02 . 1 . . . . A 13 DG H8 . 36698 1 80 . 1 . 1 14 14 DG H1 H 1 11.60 0.02 . 1 . . . . A 14 DG H1 . 36698 1 81 . 1 . 1 14 14 DG H1' H 1 5.97 0.02 . 1 . . . . A 14 DG H1' . 36698 1 82 . 1 . 1 14 14 DG H2' H 1 3.46 0.02 . 1 . . . . A 14 DG H2' . 36698 1 83 . 1 . 1 14 14 DG H2'' H 1 2.83 0.02 . 1 . . . . A 14 DG H2'' . 36698 1 84 . 1 . 1 14 14 DG H3' H 1 4.97 0.02 . 1 . . . . A 14 DG H3' . 36698 1 85 . 1 . 1 14 14 DG H4' H 1 4.59 0.02 . 1 . . . . A 14 DG H4' . 36698 1 86 . 1 . 1 14 14 DG H8 H 1 6.87 0.02 . 1 . . . . A 14 DG H8 . 36698 1 87 . 1 . 1 15 15 DG H1 H 1 11.90 0.02 . 1 . . . . A 15 DG H1 . 36698 1 88 . 1 . 1 15 15 DG H1' H 1 5.79 0.02 . 1 . . . . A 15 DG H1' . 36698 1 89 . 1 . 1 15 15 DG H2' H 1 2.69 0.02 . 1 . . . . A 15 DG H2' . 36698 1 90 . 1 . 1 15 15 DG H2'' H 1 2.65 0.02 . 1 . . . . A 15 DG H2'' . 36698 1 91 . 1 . 1 15 15 DG H3' H 1 5.04 0.02 . 1 . . . . A 15 DG H3' . 36698 1 92 . 1 . 1 15 15 DG H4' H 1 4.49 0.02 . 1 . . . . A 15 DG H4' . 36698 1 93 . 1 . 1 15 15 DG H8 H 1 8.04 0.02 . 1 . . . . A 15 DG H8 . 36698 1 94 . 1 . 1 16 16 DC H1' H 1 6.13 0.02 . 1 . . . . A 16 DC H1' . 36698 1 95 . 1 . 1 16 16 DC H2' H 1 2.46 0.02 . 1 . . . . A 16 DC H2' . 36698 1 96 . 1 . 1 16 16 DC H2'' H 1 2.54 0.02 . 1 . . . . A 16 DC H2'' . 36698 1 97 . 1 . 1 16 16 DC H3' H 1 4.48 0.02 . 1 . . . . A 16 DC H3' . 36698 1 98 . 1 . 1 16 16 DC H5 H 1 5.00 0.02 . 1 . . . . A 16 DC H5 . 36698 1 99 . 1 . 1 16 16 DC H6 H 1 7.24 0.02 . 1 . . . . A 16 DC H6 . 36698 1 100 . 1 . 1 16 16 DC H41 H 1 9.56 0.02 . 1 . . . . A 16 DC H41 . 36698 1 101 . 1 . 1 16 16 DC H42 H 1 8.74 0.02 . 1 . . . . A 16 DC H42 . 36698 1 102 . 1 . 1 17 17 DC H1' H 1 5.43 0.02 . 1 . . . . A 17 DC H1' . 36698 1 103 . 1 . 1 17 17 DC H2' H 1 1.26 0.02 . 1 . . . . A 17 DC H2' . 36698 1 104 . 1 . 1 17 17 DC H2'' H 1 2.35 0.02 . 1 . . . . A 17 DC H2'' . 36698 1 105 . 1 . 1 17 17 DC H3' H 1 4.44 0.02 . 1 . . . . A 17 DC H3' . 36698 1 106 . 1 . 1 17 17 DC H5 H 1 5.46 0.02 . 1 . . . . A 17 DC H5 . 36698 1 107 . 1 . 1 17 17 DC H6 H 1 7.17 0.02 . 1 . . . . A 17 DC H6 . 36698 1 108 . 1 . 1 17 17 DC H41 H 1 8.68 0.02 . 1 . . . . A 17 DC H41 . 36698 1 109 . 1 . 1 17 17 DC H42 H 1 7.49 0.02 . 1 . . . . A 17 DC H42 . 36698 1 110 . 1 . 1 18 18 DT H1' H 1 5.99 0.02 . 1 . . . . A 18 DT H1' . 36698 1 111 . 1 . 1 18 18 DT H2' H 1 2.06 0.02 . 1 . . . . A 18 DT H2' . 36698 1 112 . 1 . 1 18 18 DT H2'' H 1 2.24 0.02 . 1 . . . . A 18 DT H2'' . 36698 1 113 . 1 . 1 18 18 DT H3' H 1 4.67 0.02 . 1 . . . . A 18 DT H3' . 36698 1 114 . 1 . 1 18 18 DT H6 H 1 7.31 0.02 . 1 . . . . A 18 DT H6 . 36698 1 115 . 1 . 1 18 18 DT H71 H 1 1.46 0.02 . 1 . . . . A 18 DT H71 . 36698 1 116 . 1 . 1 18 18 DT H72 H 1 1.46 0.02 . 1 . . . . A 18 DT H72 . 36698 1 117 . 1 . 1 18 18 DT H73 H 1 1.46 0.02 . 1 . . . . A 18 DT H73 . 36698 1 118 . 1 . 1 19 19 DG H1 H 1 13.60 0.02 . 1 . . . . A 19 DG H1 . 36698 1 119 . 1 . 1 19 19 DG H1' H 1 6.04 0.02 . 1 . . . . A 19 DG H1' . 36698 1 120 . 1 . 1 19 19 DG H2' H 1 2.51 0.02 . 1 . . . . A 19 DG H2' . 36698 1 121 . 1 . 1 19 19 DG H2'' H 1 2.93 0.02 . 1 . . . . A 19 DG H2'' . 36698 1 122 . 1 . 1 19 19 DG H8 H 1 7.76 0.02 . 1 . . . . A 19 DG H8 . 36698 1 123 . 1 . 1 20 20 DG H1 H 1 11.10 0.02 . 1 . . . . A 20 DG H1 . 36698 1 124 . 1 . 1 20 20 DG H1' H 1 5.89 0.02 . 1 . . . . A 20 DG H1' . 36698 1 125 . 1 . 1 20 20 DG H2' H 1 3.02 0.02 . 1 . . . . A 20 DG H2' . 36698 1 126 . 1 . 1 20 20 DG H2'' H 1 2.76 0.02 . 1 . . . . A 20 DG H2'' . 36698 1 127 . 1 . 1 20 20 DG H3' H 1 5.01 0.02 . 1 . . . . A 20 DG H3' . 36698 1 128 . 1 . 1 20 20 DG H4' H 1 4.37 0.02 . 1 . . . . A 20 DG H4' . 36698 1 129 . 1 . 1 20 20 DG H8 H 1 7.32 0.02 . 1 . . . . A 20 DG H8 . 36698 1 130 . 1 . 1 21 21 DG H1 H 1 11.22 0.02 . 1 . . . . A 21 DG H1 . 36698 1 131 . 1 . 1 21 21 DG H1' H 1 6.04 0.02 . 1 . . . . A 21 DG H1' . 36698 1 132 . 1 . 1 21 21 DG H2' H 1 2.72 0.02 . 1 . . . . A 21 DG H2' . 36698 1 133 . 1 . 1 21 21 DG H2'' H 1 2.90 0.02 . 1 . . . . A 21 DG H2'' . 36698 1 134 . 1 . 1 21 21 DG H3' H 1 5.11 0.02 . 1 . . . . A 21 DG H3' . 36698 1 135 . 1 . 1 21 21 DG H4' H 1 4.52 0.02 . 1 . . . . A 21 DG H4' . 36698 1 136 . 1 . 1 21 21 DG H8 H 1 7.93 0.02 . 1 . . . . A 21 DG H8 . 36698 1 stop_ save_