data_30804 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30804 _Entry.Title ; Solution structure of the major MYC promoter G-quadruplex with a wild-type flanking in complex with NSC85697, a quinoline derivative ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-10-03 _Entry.Accession_date 2020-10-03 _Entry.Last_release_date 2020-10-07 _Entry.Original_release_date 2020-10-07 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _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 J. Dickerhoff J. . . . 30804 2 D. Yang D. . . . 30804 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 30804 'DRUG-DNA COMPLEX' . 30804 'G-QUADRUPLEX DNA' . 30804 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30804 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 26 30804 '1H chemical shifts' 218 30804 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 . . 2021-06-18 . original BMRB . 30804 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 30803 'major MYC promoter G-quadruplex with a wild-type flanking sequence' 30804 BMRB 30805 'major MYC promoter G-quadruplex in complex with NSC85697, a quinoline derivative' 30804 PDB 7KBV 'major MYC promoter G-quadruplex with a wild-type flanking sequence' 30804 PDB 7KBW 'major MYC promoter G-quadruplex with a wild-type flanking in complex with NSC85697, a quinoline derivative' 30804 PDB 7KBX 'major MYC promoter G-quadruplex in complex with NSC85697, a quinoline derivative' 30804 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30804 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33978746 _Citation.DOI 10.1093/nar/gkab330 _Citation.Full_citation . _Citation.Title ; Structural recognition of the MYC promoter G-quadruplex by a quinoline derivative: insights into molecular targeting of parallel G-quadruplexes ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic acids research' _Citation.Journal_volume 49 _Citation.Journal_issue 10 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1362-4962 _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 5905 _Citation.Page_last 5915 _Citation.Year 2021 _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 Jonathan Dickerhoff J. . . . 30804 1 2 Jixun Dai J. . . . 30804 1 3 Danzhou Yang D. . . . 30804 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30804 _Assembly.ID 1 _Assembly.Name Myc2345+NSC85697 _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 unit_1 1 $entity_1 A A yes . . . . . . 30804 1 2 unit_2 2 $entity_WAM B A no . . . . . . 30804 1 3 unit_3 2 $entity_WAM C A no . . . . . . 30804 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30804 _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 ; TGAGGGTGGGTAGGGTGGGG AA ; _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 22 _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 7033.523 _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 4 DT . 30804 1 2 5 DG . 30804 1 3 6 DA . 30804 1 4 7 DG . 30804 1 5 8 DG . 30804 1 6 9 DG . 30804 1 7 10 DT . 30804 1 8 11 DG . 30804 1 9 12 DG . 30804 1 10 13 DG . 30804 1 11 14 DT . 30804 1 12 15 DA . 30804 1 13 16 DG . 30804 1 14 17 DG . 30804 1 15 18 DG . 30804 1 16 19 DT . 30804 1 17 20 DG . 30804 1 18 21 DG . 30804 1 19 22 DG . 30804 1 20 23 DG . 30804 1 21 24 DA . 30804 1 22 25 DA . 30804 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 30804 1 . DG 2 2 30804 1 . DA 3 3 30804 1 . DG 4 4 30804 1 . DG 5 5 30804 1 . DG 6 6 30804 1 . DT 7 7 30804 1 . DG 8 8 30804 1 . DG 9 9 30804 1 . DG 10 10 30804 1 . DT 11 11 30804 1 . DA 12 12 30804 1 . DG 13 13 30804 1 . DG 14 14 30804 1 . DG 15 15 30804 1 . DT 16 16 30804 1 . DG 17 17 30804 1 . DG 18 18 30804 1 . DG 19 19 30804 1 . DG 20 20 30804 1 . DA 21 21 30804 1 . DA 22 22 30804 1 stop_ save_ save_entity_WAM _Entity.Sf_category entity _Entity.Sf_framecode entity_WAM _Entity.Entry_ID 30804 _Entity.ID 2 _Entity.BMRB_code WAM _Entity.Name entity_WAM _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 WAM _Entity.Nonpolymer_comp_label $chem_comp_WAM _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 335.376 _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 2-[(~{E})-2-(3-methoxy-4-oxidanyl-phenyl)ethenyl]-1-methyl-quinoline-4-carboxamide BMRB 30804 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 2-[(~{E})-2-(3-methoxy-4-oxidanyl-phenyl)ethenyl]-1-methyl-quinoline-4-carboxamide BMRB 30804 2 WAM 'Three letter code' 30804 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 WAM $chem_comp_WAM 30804 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 30804 _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 . . . . . . . . . . . . . 30804 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 30804 _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' . . . . . . . . . . . . . . . . 30804 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_WAM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_WAM _Chem_comp.Entry_ID 30804 _Chem_comp.ID WAM _Chem_comp.Provenance PDB _Chem_comp.Name 2-[(~{E})-2-(3-methoxy-4-oxidanyl-phenyl)ethenyl]-1-methyl-quinoline-4-carboxamide _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code WAM _Chem_comp.PDB_code WAM _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-10-05 _Chem_comp.Modified_date 2020-10-05 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code WAM _Chem_comp.Number_atoms_all 44 _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/C20H18N2O3/c1-22-14(9-7-13-8-10-18(23)19(11-13)25-2)12-16(20(21)24)15-5-3-4-6-17(15)22/h3-12H,1-2H3,(H2,21,24)/p+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 . _Chem_comp.Formal_charge 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C20 H19 N2 O3' _Chem_comp.Formula_weight 335.376 _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 7KBX _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 COc1cc(ccc1O)C=Cc2cc(C(N)=O)c3ccccc3[n+]2C SMILES CACTVS 3.385 30804 WAM COc1cc(ccc1O)\C=C\c2cc(C(N)=O)c3ccccc3[n+]2C SMILES_CANONICAL CACTVS 3.385 30804 WAM C[n+]1c(cc(c2c1cccc2)C(=O)N)[C@H]=[C@H]c3cc(OC)c(cc3)O SMILES ACDLabs 12.01 30804 WAM C[n+]1c2ccccc2c(cc1/C=C/c3ccc(c(c3)OC)O)C(=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.7 30804 WAM C[n+]1c2ccccc2c(cc1C=Cc3ccc(c(c3)OC)O)C(=O)N SMILES 'OpenEye OEToolkits' 2.0.7 30804 WAM InChI=1S/C20H18N2O3/c1-22-14(9-7-13-8-10-18(23)19(11-13)25-2)12-16(20(21)24)15-5-3-4-6-17(15)22/h3-12H,1-2H3,(H2,21,24)/p+1 InChI InChI 1.03 30804 WAM VIXQOJJAMXIXBH-UHFFFAOYSA-O InChIKey InChI 1.03 30804 WAM stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 2-[(~{E})-2-(3-methoxy-4-oxidanyl-phenyl)ethenyl]-1-methyl-quinolin-1-ium-4-carboxamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.7 30804 WAM 4-carbamoyl-2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-methylquinolin-1-ium 'SYSTEMATIC NAME' ACDLabs 12.01 30804 WAM 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 C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . 24.877 . 21.838 . 33.333 . 1.507 2.876 -0.055 1 . 30804 WAM C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 24.885 . 19.829 . 31.806 . 1.074 0.517 -0.089 2 . 30804 WAM C3 C3 C3 C3 . C . . N 0 . . . 1 yes no . . . . 24.152 . 18.738 . 31.485 . 1.439 -0.842 -0.084 3 . 30804 WAM N1 N1 N1 N1 . N . . N 1 . . . 1 yes no . . . . 24.206 . 20.874 . 32.415 . 1.969 1.486 -0.045 4 . 30804 WAM C8A C8A C8A C4 . C . . N 0 . . . 1 yes no . . . . 22.824 . 21.055 . 32.211 . 3.280 1.243 0.007 5 . 30804 WAM C4A C4A C4A C5 . C . . N 0 . . . 1 yes no . . . . 22.144 . 19.807 . 31.876 . 3.754 -0.093 0.018 6 . 30804 WAM C4 C4 C4 C6 . C . . N 0 . . . 1 yes no . . . . 22.799 . 18.631 . 31.591 . 2.781 -1.186 -0.031 7 . 30804 WAM C8 C8 C8 C7 . C . . N 0 . . . 1 yes no . . . . 22.130 . 22.279 . 32.339 . 4.211 2.297 0.054 8 . 30804 WAM C5 C5 C5 C8 . C . . N 0 . . . 1 yes no . . . . 20.727 . 19.963 . 31.751 . 5.129 -0.342 0.074 9 . 30804 WAM C9 C9 C9 C9 . C . . N 0 . . . 1 no no . . . . 26.239 . 19.953 . 31.630 . -0.353 0.869 -0.152 10 . 30804 WAM C7 C7 C7 C10 . C . . N 0 . . . 1 yes no . . . . 20.743 . 22.349 . 32.202 . 5.543 2.019 0.108 11 . 30804 WAM C6 C6 C6 C11 . C . . N 0 . . . 1 yes no . . . . 20.042 . 21.177 . 31.925 . 6.003 0.704 0.119 12 . 30804 WAM C19 C19 C19 C12 . C . . N 0 . . . 1 no no . . . . 22.149 . 17.375 . 31.335 . 3.213 -2.600 -0.022 13 . 30804 WAM O19 O19 O19 O1 . O . . N 0 . . . 1 no no . . . . 21.044 . 17.083 . 31.776 . 4.386 -2.877 0.129 14 . 30804 WAM N19 N19 N19 N2 . N . . N 0 . . . 1 no no . . . . 22.773 . 16.439 . 30.641 . 2.304 -3.583 -0.183 15 . 30804 WAM C10 C10 C10 C13 . C . . N 0 . . . 1 no no . . . . 27.085 . 18.969 . 31.066 . -1.287 -0.097 -0.102 16 . 30804 WAM C11 C11 C11 C14 . C . . N 0 . . . 1 yes no . . . . 28.555 . 19.142 . 30.902 . -2.714 0.261 -0.051 17 . 30804 WAM C12 C12 C12 C15 . C . . N 0 . . . 1 yes no . . . . 29.247 . 20.314 . 31.281 . -3.687 -0.742 0.002 18 . 30804 WAM C16 C16 C16 C16 . C . . N 0 . . . 1 yes no . . . . 29.270 . 18.058 . 30.354 . -3.100 1.605 -0.049 19 . 30804 WAM C13 C13 C13 C17 . C . . N 0 . . . 1 yes no . . . . 30.657 . 20.410 . 31.147 . -5.025 -0.400 0.049 20 . 30804 WAM C15 C15 C15 C18 . C . . N 0 . . . 1 yes no . . . . 30.668 . 18.083 . 30.197 . -4.437 1.938 -0.001 21 . 30804 WAM C14 C14 C14 C19 . C . . N 0 . . . 1 yes no . . . . 31.431 . 19.209 . 30.576 . -5.402 0.942 0.045 22 . 30804 WAM O14 O14 O14 O2 . O . . N 0 . . . 1 no no . . . . 32.791 . 19.216 . 30.442 . -6.719 1.275 0.091 23 . 30804 WAM O13 O13 O13 O3 . O . . N 0 . . . 1 no no . . . . 31.410 . 21.460 . 31.482 . -5.974 -1.373 0.101 24 . 30804 WAM CM13 CM13 CM13 C20 . C . . N 0 . . . 0 no no . . . . 30.860 . 22.657 . 32.004 . -5.516 -2.727 0.102 25 . 30804 WAM HM12 HM12 HM12 H1 . H . . N 0 . . . 0 no no . . . . 24.143 . 22.575 . 33.692 . 1.267 3.186 0.962 26 . 30804 WAM HM11 HM11 HM11 H2 . H . . N 0 . . . 0 no no . . . . 25.300 . 21.294 . 34.190 . 2.293 3.517 -0.454 27 . 30804 WAM HM13 HM13 HM13 H3 . H . . N 0 . . . 0 no no . . . . 25.683 . 22.357 . 32.794 . 0.618 2.959 -0.680 28 . 30804 WAM H3 H3 H3 H4 . H . . N 0 . . . 1 no no . . . . 24.687 . 17.877 . 31.112 . 0.681 -1.611 -0.120 29 . 30804 WAM H8 H8 H8 H5 . H . . N 0 . . . 1 no no . . . . 22.686 . 23.181 . 32.548 . 3.871 3.322 0.047 30 . 30804 WAM H5 H5 H5 H6 . H . . N 0 . . . 1 no no . . . . 20.144 . 19.087 . 31.506 . 5.497 -1.358 0.082 31 . 30804 WAM H9 H9 H9 H7 . H . . N 0 . . . 1 no no . . . . 26.698 . 20.878 . 31.948 . -0.650 1.904 -0.239 32 . 30804 WAM H7 H7 H7 H8 . H . . N 0 . . . 1 no no . . . . 20.225 . 23.290 . 32.308 . 6.254 2.831 0.143 33 . 30804 WAM H6 H6 H6 H9 . H . . N 0 . . . 1 no no . . . . 18.965 . 21.202 . 31.844 . 7.064 0.511 0.162 34 . 30804 WAM H192 H192 H192 H10 . H . . N 0 . . . 0 no no . . . . 22.340 . 15.549 . 30.500 . 1.367 -3.362 -0.304 35 . 30804 WAM H191 H191 H191 H11 . H . . N 0 . . . 0 no no . . . . 23.678 . 16.621 . 30.257 . 2.587 -4.511 -0.177 36 . 30804 WAM H10 H10 H10 H12 . H . . N 0 . . . 1 no no . . . . 26.640 . 18.042 . 30.736 . -0.990 -1.135 -0.099 37 . 30804 WAM H12 H12 H12 H13 . H . . N 0 . . . 1 no no . . . . 28.694 . 21.151 . 31.680 . -3.394 -1.781 0.005 38 . 30804 WAM H16 H16 H16 H14 . H . . N 0 . . . 1 no no . . . . 28.726 . 17.178 . 30.044 . -2.351 2.382 -0.084 39 . 30804 WAM H15 H15 H15 H15 . H . . N 0 . . . 1 no no . . . . 31.168 . 17.223 . 29.778 . -4.734 2.976 0.001 40 . 30804 WAM H14 H14 H14 H16 . H . . N 0 . . . 1 no no . . . . 33.135 . 20.048 . 30.744 . -7.133 1.364 -0.778 41 . 30804 WAM H132 H132 H132 H17 . H . . N 0 . . . 0 no no . . . . 31.668 . 23.376 . 32.204 . -4.878 -2.893 0.970 42 . 30804 WAM H133 H133 H133 H18 . H . . N 0 . . . 0 no no . . . . 30.159 . 23.088 . 31.273 . -6.372 -3.400 0.145 43 . 30804 WAM H131 H131 H131 H19 . H . . N 0 . . . 0 no no . . . . 30.325 . 22.437 . 32.940 . -4.948 -2.919 -0.808 44 . 30804 WAM stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C15 C16 yes N 1 . 30804 WAM 2 . SING C15 C14 yes N 2 . 30804 WAM 3 . SING C16 C11 yes N 3 . 30804 WAM 4 . SING O14 C14 no N 4 . 30804 WAM 5 . DOUB C14 C13 yes N 5 . 30804 WAM 6 . SING N19 C19 no N 6 . 30804 WAM 7 . SING C11 C10 no N 7 . 30804 WAM 8 . DOUB C11 C12 yes N 8 . 30804 WAM 9 . DOUB C10 C9 no E 9 . 30804 WAM 10 . SING C13 C12 yes N 10 . 30804 WAM 11 . SING C13 O13 no N 11 . 30804 WAM 12 . SING C19 C4 no N 12 . 30804 WAM 13 . DOUB C19 O19 no N 13 . 30804 WAM 14 . SING O13 CM13 no N 14 . 30804 WAM 15 . DOUB C3 C4 yes N 15 . 30804 WAM 16 . SING C3 C2 yes N 16 . 30804 WAM 17 . SING C4 C4A yes N 17 . 30804 WAM 18 . SING C9 C2 no N 18 . 30804 WAM 19 . DOUB C5 C4A yes N 19 . 30804 WAM 20 . SING C5 C6 yes N 20 . 30804 WAM 21 . DOUB C2 N1 yes N 21 . 30804 WAM 22 . SING C4A C8A yes N 22 . 30804 WAM 23 . DOUB C6 C7 yes N 23 . 30804 WAM 24 . SING C7 C8 yes N 24 . 30804 WAM 25 . DOUB C8A C8 yes N 25 . 30804 WAM 26 . SING C8A N1 yes N 26 . 30804 WAM 27 . SING N1 C1 no N 27 . 30804 WAM 28 . SING C1 HM12 no N 28 . 30804 WAM 29 . SING C1 HM11 no N 29 . 30804 WAM 30 . SING C1 HM13 no N 30 . 30804 WAM 31 . SING C3 H3 no N 31 . 30804 WAM 32 . SING C8 H8 no N 32 . 30804 WAM 33 . SING C5 H5 no N 33 . 30804 WAM 34 . SING C9 H9 no N 34 . 30804 WAM 35 . SING C7 H7 no N 35 . 30804 WAM 36 . SING C6 H6 no N 36 . 30804 WAM 37 . SING N19 H192 no N 37 . 30804 WAM 38 . SING N19 H191 no N 38 . 30804 WAM 39 . SING C10 H10 no N 39 . 30804 WAM 40 . SING C12 H12 no N 40 . 30804 WAM 41 . SING C16 H16 no N 41 . 30804 WAM 42 . SING C15 H15 no N 42 . 30804 WAM 43 . SING O14 H14 no N 43 . 30804 WAM 44 . SING CM13 H132 no N 44 . 30804 WAM 45 . SING CM13 H133 no N 45 . 30804 WAM 46 . SING CM13 H131 no N 46 . 30804 WAM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30804 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.8 mM Myc2345, 2.4 mM NSC85697, 10 mM potassium phosphate, 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 Myc2345 'natural abundance' . . 1 $entity_1 . . 0.8 . . mM . . . . 30804 1 2 NSC85697 'natural abundance' . . 2 $entity_WAM . . 2.4 . . mM . . . . 30804 1 3 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 30804 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 30804 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 10 . mM 30804 1 pH 7 . pH 30804 1 pressure 1 . atm 30804 1 temperature 298 . K 30804 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 30804 _Sample_condition_list.ID 2 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 10 . mM 30804 2 pH 7 . pH 30804 2 pressure 1 . atm 30804 2 temperature 288 . K 30804 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 30804 _Sample_condition_list.ID 3 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 10 . mM 30804 3 pH 7 . pH 30804 3 pressure 1 . atm 30804 3 temperature 308 . K 30804 3 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30804 _Software.ID 1 _Software.Type . _Software.Name Amber _Software.Version 16 _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' . . 30804 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30804 1 'structure calculation' . 30804 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30804 _Software.ID 2 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version 2.48 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30804 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 30804 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30804 _Software.ID 3 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30804 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30804 3 'peak picking' . 30804 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 30804 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30804 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE III' . 800 . . . 30804 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 30804 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30804 1 2 '2D NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30804 1 3 '2D NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30804 1 4 '2D DQF-COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30804 1 5 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30804 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 30804 _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 C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.251449530 . . . . . 30804 1 H 1 water protons . . . . ppm 4.78 internal direct 1.0 . . . . . 30804 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 30804 _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 NOESY' . . . 30804 1 2 '2D NOESY' . . . 30804 1 3 '2D NOESY' . . . 30804 1 4 '2D DQF-COSY' . . . 30804 1 5 '2D 1H-13C HSQC aromatic' . . . 30804 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 DT H1' H 1 5.803 0.002 . 1 . . 1656 . A 4 DT H1' . 30804 1 2 . 1 . 1 1 1 DT H2' H 1 1.619 0.004 . 1 . . 1658 . A 4 DT H2' . 30804 1 3 . 1 . 1 1 1 DT H2'' H 1 2.037 0.003 . 1 . . 1657 . A 4 DT H2'' . 30804 1 4 . 1 . 1 1 1 DT H3' H 1 4.444 0.002 . 1 . . 1660 . A 4 DT H3' . 30804 1 5 . 1 . 1 1 1 DT H4' H 1 3.827 0.003 . 1 . . 1758 . A 4 DT H4' . 30804 1 6 . 1 . 1 1 1 DT H5' H 1 3.478 0.004 . 2 . . 1783 . A 4 DT H5' . 30804 1 7 . 1 . 1 1 1 DT H5'' H 1 3.481 0.002 . 2 . . 1784 . A 4 DT H5'' . 30804 1 8 . 1 . 1 1 1 DT H6 H 1 7.200 0.003 . 1 . . 1655 . A 4 DT H6 . 30804 1 9 . 1 . 1 1 1 DT H71 H 1 1.600 0.001 . 1 . . 1719 . A 4 DT H71 . 30804 1 10 . 1 . 1 1 1 DT H72 H 1 1.600 0.001 . 1 . . 1719 . A 4 DT H72 . 30804 1 11 . 1 . 1 1 1 DT H73 H 1 1.600 0.001 . 1 . . 1719 . A 4 DT H73 . 30804 1 12 . 1 . 1 1 1 DT C6 C 13 139.894 . . 1 . . 1856 . A 4 DT C6 . 30804 1 13 . 1 . 1 2 2 DG H1' H 1 5.621 0.001 . 1 . . 1661 . A 5 DG H1' . 30804 1 14 . 1 . 1 2 2 DG H2' H 1 2.303 0.004 . 1 . . 1663 . A 5 DG H2' . 30804 1 15 . 1 . 1 2 2 DG H2'' H 1 2.306 0.006 . 1 . . 1664 . A 5 DG H2'' . 30804 1 16 . 1 . 1 2 2 DG H3' H 1 4.713 0.003 . 1 . . 1662 . A 5 DG H3' . 30804 1 17 . 1 . 1 2 2 DG H4' H 1 3.983 0.003 . 1 . . 1759 . A 5 DG H4' . 30804 1 18 . 1 . 1 2 2 DG H5' H 1 3.737 0.003 . 2 . . 1786 . A 5 DG H5' . 30804 1 19 . 1 . 1 2 2 DG H5'' H 1 3.620 0.002 . 2 . . 1787 . A 5 DG H5'' . 30804 1 20 . 1 . 1 2 2 DG H8 H 1 7.533 0.001 . 1 . . 1659 . A 5 DG H8 . 30804 1 21 . 1 . 1 2 2 DG C8 C 13 139.565 . . 1 . . 1857 . A 5 DG C8 . 30804 1 22 . 1 . 1 3 3 DA H1' H 1 6.070 0.003 . 1 . . 1666 . A 6 DA H1' . 30804 1 23 . 1 . 1 3 3 DA H2 H 1 7.882 0.001 . 1 . . 1804 . A 6 DA H2 . 30804 1 24 . 1 . 1 3 3 DA H2' H 1 2.799 0.002 . 1 . . 1741 . A 6 DA H2' . 30804 1 25 . 1 . 1 3 3 DA H2'' H 1 2.772 0.002 . 1 . . 1740 . A 6 DA H2'' . 30804 1 26 . 1 . 1 3 3 DA H3' H 1 4.961 0.003 . 1 . . 1733 . A 6 DA H3' . 30804 1 27 . 1 . 1 3 3 DA H4' H 1 4.361 0.002 . 1 . . 1773 . A 6 DA H4' . 30804 1 28 . 1 . 1 3 3 DA H5' H 1 4.052 0.002 . 2 . . 1781 . A 6 DA H5' . 30804 1 29 . 1 . 1 3 3 DA H5'' H 1 3.980 0.002 . 2 . . 1782 . A 6 DA H5'' . 30804 1 30 . 1 . 1 3 3 DA H8 H 1 8.017 0.002 . 1 . . 1665 . A 6 DA H8 . 30804 1 31 . 1 . 1 3 3 DA C2 C 13 155.141 . . 1 . . 1932 . A 6 DA C2 . 30804 1 32 . 1 . 1 3 3 DA C8 C 13 142.505 . . 1 . . 1853 . A 6 DA C8 . 30804 1 33 . 1 . 1 4 4 DG H1 H 1 11.564 0.003 . 1 . . 1800 . A 7 DG H1 . 30804 1 34 . 1 . 1 4 4 DG H1' H 1 6.045 0.001 . 1 . . 1736 . A 7 DG H1' . 30804 1 35 . 1 . 1 4 4 DG H2' H 1 2.731 0.003 . 1 . . 1726 . A 7 DG H2' . 30804 1 36 . 1 . 1 4 4 DG H2'' H 1 2.987 0.002 . 1 . . 1725 . A 7 DG H2'' . 30804 1 37 . 1 . 1 4 4 DG H3' H 1 5.021 0.003 . 1 . . 1735 . A 7 DG H3' . 30804 1 38 . 1 . 1 4 4 DG H4' H 1 4.504 0.001 . 1 . . 1770 . A 7 DG H4' . 30804 1 39 . 1 . 1 4 4 DG H5' H 1 4.212 0.003 . 2 . . 1779 . A 7 DG H5' . 30804 1 40 . 1 . 1 4 4 DG H5'' H 1 4.164 0.003 . 2 . . 1780 . A 7 DG H5'' . 30804 1 41 . 1 . 1 4 4 DG H8 H 1 8.050 0.002 . 1 . . 1734 . A 7 DG H8 . 30804 1 42 . 1 . 1 4 4 DG C8 C 13 138.963 . . 1 . . 1854 . A 7 DG C8 . 30804 1 43 . 1 . 1 5 5 DG H1 H 1 11.084 0.002 . 1 . . 1801 . A 8 DG H1 . 30804 1 44 . 1 . 1 5 5 DG H1' H 1 6.110 0.001 . 1 . . 1678 . A 8 DG H1' . 30804 1 45 . 1 . 1 5 5 DG H2' H 1 2.601 0.003 . 1 . . 1724 . A 8 DG H2' . 30804 1 46 . 1 . 1 5 5 DG H2'' H 1 2.873 0.002 . 1 . . 1723 . A 8 DG H2'' . 30804 1 47 . 1 . 1 5 5 DG H3' H 1 5.015 0.003 . 1 . . 1739 . A 8 DG H3' . 30804 1 48 . 1 . 1 5 5 DG H4' H 1 4.548 0.001 . 1 . . 1836 . A 8 DG H4' . 30804 1 49 . 1 . 1 5 5 DG H5' H 1 4.300 0.001 . 2 . . 1837 . A 8 DG H5' . 30804 1 50 . 1 . 1 5 5 DG H5'' H 1 4.323 0.002 . 2 . . 1838 . A 8 DG H5'' . 30804 1 51 . 1 . 1 5 5 DG H8 H 1 7.683 0.001 . 1 . . 1737 . A 8 DG H8 . 30804 1 52 . 1 . 1 5 5 DG C8 C 13 137.963 . . 1 . . 1875 . A 8 DG C8 . 30804 1 53 . 1 . 1 6 6 DG H1 H 1 10.812 0.002 . 1 . . 1802 . A 9 DG H1 . 30804 1 54 . 1 . 1 6 6 DG H1' H 1 6.273 0.002 . 1 . . 1677 . A 9 DG H1' . 30804 1 55 . 1 . 1 6 6 DG H2' H 1 2.624 0.003 . 1 . . 1744 . A 9 DG H2' . 30804 1 56 . 1 . 1 6 6 DG H2'' H 1 2.560 0.003 . 1 . . 1743 . A 9 DG H2'' . 30804 1 57 . 1 . 1 6 6 DG H3' H 1 5.129 0.001 . 1 . . 1738 . A 9 DG H3' . 30804 1 58 . 1 . 1 6 6 DG H4' H 1 4.574 0.005 . 1 . . 1764 . A 9 DG H4' . 30804 1 59 . 1 . 1 6 6 DG H5' H 1 4.341 0.003 . 2 . . 1788 . A 9 DG H5' . 30804 1 60 . 1 . 1 6 6 DG H5'' H 1 4.300 0.002 . 2 . . 1789 . A 9 DG H5'' . 30804 1 61 . 1 . 1 6 6 DG H8 H 1 7.585 0.002 . 1 . . 1676 . A 9 DG H8 . 30804 1 62 . 1 . 1 6 6 DG C8 C 13 137.998 . . 1 . . 1861 . A 9 DG C8 . 30804 1 63 . 1 . 1 7 7 DT H1' H 1 6.534 0.002 . 1 . . 1753 . A 10 DT H1' . 30804 1 64 . 1 . 1 7 7 DT H2' H 1 2.485 0.0 . 1 . . 1816 . A 10 DT H2' . 30804 1 65 . 1 . 1 7 7 DT H2'' H 1 2.673 0.004 . 1 . . 1815 . A 10 DT H2'' . 30804 1 66 . 1 . 1 7 7 DT H3' H 1 5.098 0.003 . 1 . . 1750 . A 10 DT H3' . 30804 1 67 . 1 . 1 7 7 DT H4' H 1 4.583 0.0 . 1 . . 1763 . A 10 DT H4' . 30804 1 68 . 1 . 1 7 7 DT H5' H 1 4.338 0.004 . 2 . . 1807 . A 10 DT H5' . 30804 1 69 . 1 . 1 7 7 DT H5'' H 1 4.250 0.002 . 2 . . 1808 . A 10 DT H5'' . 30804 1 70 . 1 . 1 7 7 DT H6 H 1 7.878 0.002 . 1 . . 1866 . A 10 DT H6 . 30804 1 71 . 1 . 1 7 7 DT H71 H 1 2.011 0.002 . 1 . . 1754 . A 10 DT H71 . 30804 1 72 . 1 . 1 7 7 DT H72 H 1 2.011 0.002 . 1 . . 1754 . A 10 DT H72 . 30804 1 73 . 1 . 1 7 7 DT H73 H 1 2.011 0.002 . 1 . . 1754 . A 10 DT H73 . 30804 1 74 . 1 . 1 7 7 DT C6 C 13 140.235 . . 1 . . 1867 . A 10 DT C6 . 30804 1 75 . 1 . 1 8 8 DG H1 H 1 11.298 0.002 . 1 . . 1803 . A 11 DG H1 . 30804 1 76 . 1 . 1 8 8 DG H1' H 1 5.727 0.001 . 1 . . 1695 . A 11 DG H1' . 30804 1 77 . 1 . 1 8 8 DG H2' H 1 2.276 0.001 . 1 . . 1697 . A 11 DG H2' . 30804 1 78 . 1 . 1 8 8 DG H2'' H 1 2.789 0.003 . 1 . . 1696 . A 11 DG H2'' . 30804 1 79 . 1 . 1 8 8 DG H3' H 1 5.044 0.001 . 1 . . 1698 . A 11 DG H3' . 30804 1 80 . 1 . 1 8 8 DG H4' H 1 4.364 0.003 . 1 . . 1769 . A 11 DG H4' . 30804 1 81 . 1 . 1 8 8 DG H5' H 1 4.247 0.002 . 2 . . 1839 . A 11 DG H5' . 30804 1 82 . 1 . 1 8 8 DG H5'' H 1 4.313 0.003 . 2 . . 1840 . A 11 DG H5'' . 30804 1 83 . 1 . 1 8 8 DG H8 H 1 7.789 0.001 . 1 . . 1694 . A 11 DG H8 . 30804 1 84 . 1 . 1 8 8 DG C8 C 13 138.531 . . 1 . . 1871 . A 11 DG C8 . 30804 1 85 . 1 . 1 9 9 DG H1 H 1 11.215 0.0 . 1 . . 1799 . A 12 DG H1 . 30804 1 86 . 1 . 1 9 9 DG H1' H 1 6.053 0.001 . 1 . . 1699 . A 12 DG H1' . 30804 1 87 . 1 . 1 9 9 DG H2' H 1 2.595 0.002 . 1 . . 1722 . A 12 DG H2' . 30804 1 88 . 1 . 1 9 9 DG H2'' H 1 2.803 0.003 . 1 . . 1721 . A 12 DG H2'' . 30804 1 89 . 1 . 1 9 9 DG H3' H 1 5.046 0.002 . 1 . . 1745 . A 12 DG H3' . 30804 1 90 . 1 . 1 9 9 DG H4' H 1 4.438 0.002 . 1 . . 1772 . A 12 DG H4' . 30804 1 91 . 1 . 1 9 9 DG H5' H 1 4.177 0.0 . 2 . . 1832 . A 12 DG H5' . 30804 1 92 . 1 . 1 9 9 DG H5'' H 1 4.251 0.001 . 2 . . 1833 . A 12 DG H5'' . 30804 1 93 . 1 . 1 9 9 DG H8 H 1 7.816 0.001 . 1 . . 1868 . A 12 DG H8 . 30804 1 94 . 1 . 1 9 9 DG C8 C 13 138.733 . . 1 . . 1869 . A 12 DG C8 . 30804 1 95 . 1 . 1 10 10 DG H1 H 1 10.971 0.003 . 1 . . 1798 . A 13 DG H1 . 30804 1 96 . 1 . 1 10 10 DG H1' H 1 6.279 0.002 . 1 . . 1700 . A 13 DG H1' . 30804 1 97 . 1 . 1 10 10 DG H2' H 1 2.734 0.001 . 1 . . 1746 . A 13 DG H2' . 30804 1 98 . 1 . 1 10 10 DG H2'' H 1 2.606 0.003 . 1 . . 1747 . A 13 DG H2'' . 30804 1 99 . 1 . 1 10 10 DG H3' H 1 5.042 0.001 . 1 . . 1748 . A 13 DG H3' . 30804 1 100 . 1 . 1 10 10 DG H4' H 1 4.469 0.002 . 1 . . 1765 . A 13 DG H4' . 30804 1 101 . 1 . 1 10 10 DG H5' H 1 4.253 . . 2 . . 1841 . A 13 DG H5' . 30804 1 102 . 1 . 1 10 10 DG H5'' H 1 4.276 0.002 . 2 . . 1842 . A 13 DG H5'' . 30804 1 103 . 1 . 1 10 10 DG H8 H 1 7.778 0.001 . 1 . . 1872 . A 13 DG H8 . 30804 1 104 . 1 . 1 10 10 DG C8 C 13 138.375 . . 1 . . 1873 . A 13 DG C8 . 30804 1 105 . 1 . 1 11 11 DT H1' H 1 6.267 0.003 . 1 . . 1702 . A 14 DT H1' . 30804 1 106 . 1 . 1 11 11 DT H2' H 1 2.235 0.002 . 1 . . 1704 . A 14 DT H2' . 30804 1 107 . 1 . 1 11 11 DT H2'' H 1 2.477 0.001 . 1 . . 1703 . A 14 DT H2'' . 30804 1 108 . 1 . 1 11 11 DT H3' H 1 4.743 0.001 . 1 . . 1706 . A 14 DT H3' . 30804 1 109 . 1 . 1 11 11 DT H4' H 1 3.943 0.002 . 1 . . 1761 . A 14 DT H4' . 30804 1 110 . 1 . 1 11 11 DT H5' H 1 3.815 0.004 . 2 . . 1809 . A 14 DT H5' . 30804 1 111 . 1 . 1 11 11 DT H5'' H 1 3.779 0.001 . 2 . . 1810 . A 14 DT H5'' . 30804 1 112 . 1 . 1 11 11 DT H6 H 1 7.679 0.001 . 1 . . 1701 . A 14 DT H6 . 30804 1 113 . 1 . 1 11 11 DT H71 H 1 1.959 0.001 . 1 . . 1705 . A 14 DT H71 . 30804 1 114 . 1 . 1 11 11 DT H72 H 1 1.959 0.001 . 1 . . 1705 . A 14 DT H72 . 30804 1 115 . 1 . 1 11 11 DT H73 H 1 1.959 0.001 . 1 . . 1705 . A 14 DT H73 . 30804 1 116 . 1 . 1 11 11 DT C6 C 13 140.418 . . 1 . . 1874 . A 14 DT C6 . 30804 1 117 . 1 . 1 12 12 DA H1' H 1 6.686 0.002 . 1 . . 1651 . A 15 DA H1' . 30804 1 118 . 1 . 1 12 12 DA H2 H 1 8.375 0.001 . 1 . . 1667 . A 15 DA H2 . 30804 1 119 . 1 . 1 12 12 DA H2' H 1 3.088 0.003 . 1 . . 1653 . A 15 DA H2' . 30804 1 120 . 1 . 1 12 12 DA H2'' H 1 2.968 0.002 . 1 . . 1652 . A 15 DA H2'' . 30804 1 121 . 1 . 1 12 12 DA H3' H 1 5.200 0.003 . 1 . . 1654 . A 15 DA H3' . 30804 1 122 . 1 . 1 12 12 DA H4' H 1 4.609 0.004 . 1 . . 1756 . A 15 DA H4' . 30804 1 123 . 1 . 1 12 12 DA H5' H 1 4.215 0.004 . 2 . . 1774 . A 15 DA H5' . 30804 1 124 . 1 . 1 12 12 DA H5'' H 1 4.305 0.002 . 2 . . 1776 . A 15 DA H5'' . 30804 1 125 . 1 . 1 12 12 DA H8 H 1 8.570 0.001 . 1 . . 1650 . A 15 DA H8 . 30804 1 126 . 1 . 1 12 12 DA C2 C 13 155.869 . . 1 . . 1931 . A 15 DA C2 . 30804 1 127 . 1 . 1 12 12 DA C8 C 13 143.712 . . 1 . . 1851 . A 15 DA C8 . 30804 1 128 . 1 . 1 13 13 DG H1 H 1 11.607 0.002 . 1 . . 1794 . A 16 DG H1 . 30804 1 129 . 1 . 1 13 13 DG H1' H 1 5.951 0.001 . 1 . . 1715 . A 16 DG H1' . 30804 1 130 . 1 . 1 13 13 DG H2' H 1 2.511 0.002 . 1 . . 1717 . A 16 DG H2' . 30804 1 131 . 1 . 1 13 13 DG H2'' H 1 2.900 0.002 . 1 . . 1716 . A 16 DG H2'' . 30804 1 132 . 1 . 1 13 13 DG H3' H 1 5.009 0.002 . 1 . . 1718 . A 16 DG H3' . 30804 1 133 . 1 . 1 13 13 DG H4' H 1 4.504 0.002 . 1 . . 1766 . A 16 DG H4' . 30804 1 134 . 1 . 1 13 13 DG H8 H 1 7.881 0.001 . 1 . . 1863 . A 16 DG H8 . 30804 1 135 . 1 . 1 13 13 DG C8 C 13 138.650 . . 1 . . 1864 . A 16 DG C8 . 30804 1 136 . 1 . 1 14 14 DG H1 H 1 11.066 0.003 . 1 . . 1793 . A 17 DG H1 . 30804 1 137 . 1 . 1 14 14 DG H1' H 1 6.126 0.003 . 1 . . 1712 . A 17 DG H1' . 30804 1 138 . 1 . 1 14 14 DG H2' H 1 2.609 0.002 . 1 . . 1713 . A 17 DG H2' . 30804 1 139 . 1 . 1 14 14 DG H2'' H 1 2.910 0.001 . 1 . . 1714 . A 17 DG H2'' . 30804 1 140 . 1 . 1 14 14 DG H3' H 1 5.020 0.004 . 1 . . 1711 . A 17 DG H3' . 30804 1 141 . 1 . 1 14 14 DG H4' H 1 4.549 0.002 . 1 . . 1819 . A 17 DG H4' . 30804 1 142 . 1 . 1 14 14 DG H5' H 1 4.231 . . 2 . . 1834 . A 17 DG H5' . 30804 1 143 . 1 . 1 14 14 DG H5'' H 1 4.260 0.001 . 2 . . 1835 . A 17 DG H5'' . 30804 1 144 . 1 . 1 14 14 DG H8 H 1 7.671 0.002 . 1 . . 1876 . A 17 DG H8 . 30804 1 145 . 1 . 1 14 14 DG C8 C 13 138.000 . . 1 . . 1877 . A 17 DG C8 . 30804 1 146 . 1 . 1 15 15 DG H1 H 1 10.845 0.001 . 1 . . 1792 . A 18 DG H1 . 30804 1 147 . 1 . 1 15 15 DG H1' H 1 6.372 0.002 . 1 . . 1708 . A 18 DG H1' . 30804 1 148 . 1 . 1 15 15 DG H2' H 1 2.725 0.004 . 1 . . 1742 . A 18 DG H2' . 30804 1 149 . 1 . 1 15 15 DG H2'' H 1 2.639 0.003 . 1 . . 1709 . A 18 DG H2'' . 30804 1 150 . 1 . 1 15 15 DG H3' H 1 5.158 0.004 . 1 . . 1710 . A 18 DG H3' . 30804 1 151 . 1 . 1 15 15 DG H4' H 1 4.601 0.003 . 1 . . 1760 . A 18 DG H4' . 30804 1 152 . 1 . 1 15 15 DG H5' H 1 4.315 0.001 . 2 . . 1817 . A 18 DG H5' . 30804 1 153 . 1 . 1 15 15 DG H5'' H 1 4.376 0.001 . 2 . . 1818 . A 18 DG H5'' . 30804 1 154 . 1 . 1 15 15 DG H8 H 1 7.731 0.002 . 1 . . 1707 . A 18 DG H8 . 30804 1 155 . 1 . 1 15 15 DG C8 C 13 138.220 . . 1 . . 1860 . A 18 DG C8 . 30804 1 156 . 1 . 1 16 16 DT H1' H 1 6.543 0.001 . 1 . . 1752 . A 19 DT H1' . 30804 1 157 . 1 . 1 16 16 DT H2' H 1 2.492 0.001 . 1 . . 1814 . A 19 DT H2' . 30804 1 158 . 1 . 1 16 16 DT H2'' H 1 2.685 0.001 . 1 . . 1813 . A 19 DT H2'' . 30804 1 159 . 1 . 1 16 16 DT H3' H 1 5.104 0.004 . 1 . . 1751 . A 19 DT H3' . 30804 1 160 . 1 . 1 16 16 DT H4' H 1 4.611 0.0 . 1 . . 1762 . A 19 DT H4' . 30804 1 161 . 1 . 1 16 16 DT H5' H 1 4.368 0.001 . 2 . . 1805 . A 19 DT H5' . 30804 1 162 . 1 . 1 16 16 DT H5'' H 1 4.285 . . 2 . . 1806 . A 19 DT H5'' . 30804 1 163 . 1 . 1 16 16 DT H6 H 1 7.886 0.001 . 1 . . 1749 . A 19 DT H6 . 30804 1 164 . 1 . 1 16 16 DT H71 H 1 2.014 0.003 . 1 . . 1755 . A 19 DT H71 . 30804 1 165 . 1 . 1 16 16 DT H72 H 1 2.014 0.003 . 1 . . 1755 . A 19 DT H72 . 30804 1 166 . 1 . 1 16 16 DT H73 H 1 2.014 0.003 . 1 . . 1755 . A 19 DT H73 . 30804 1 167 . 1 . 1 16 16 DT C6 C 13 140.280 . . 1 . . 1865 . A 19 DT C6 . 30804 1 168 . 1 . 1 17 17 DG H1 H 1 11.220 0.002 . 1 . . 1797 . A 20 DG H1 . 30804 1 169 . 1 . 1 17 17 DG H1' H 1 5.872 0.001 . 1 . . 1689 . A 20 DG H1' . 30804 1 170 . 1 . 1 17 17 DG H2' H 1 2.301 0.003 . 1 . . 1691 . A 20 DG H2' . 30804 1 171 . 1 . 1 17 17 DG H2'' H 1 2.752 0.002 . 1 . . 1690 . A 20 DG H2'' . 30804 1 172 . 1 . 1 17 17 DG H3' H 1 5.058 0.001 . 1 . . 1692 . A 20 DG H3' . 30804 1 173 . 1 . 1 17 17 DG H4' H 1 4.443 0.002 . 1 . . 1757 . A 20 DG H4' . 30804 1 174 . 1 . 1 17 17 DG H5' H 1 4.284 0.001 . 2 . . 1843 . A 20 DG H5' . 30804 1 175 . 1 . 1 17 17 DG H5'' H 1 4.343 0.001 . 2 . . 1844 . A 20 DG H5'' . 30804 1 176 . 1 . 1 17 17 DG H8 H 1 7.810 0.001 . 1 . . 1693 . A 20 DG H8 . 30804 1 177 . 1 . 1 17 17 DG C8 C 13 138.183 . . 1 . . 1870 . A 20 DG C8 . 30804 1 178 . 1 . 1 18 18 DG H1 H 1 11.237 0.001 . 1 . . 1796 . A 21 DG H1 . 30804 1 179 . 1 . 1 18 18 DG H1' H 1 5.991 0.001 . 1 . . 1681 . A 21 DG H1' . 30804 1 180 . 1 . 1 18 18 DG H2' H 1 2.650 0.007 . 1 . . 1683 . A 21 DG H2' . 30804 1 181 . 1 . 1 18 18 DG H2'' H 1 2.715 0.001 . 1 . . 1682 . A 21 DG H2'' . 30804 1 182 . 1 . 1 18 18 DG H3' H 1 5.093 0.002 . 1 . . 1684 . A 21 DG H3' . 30804 1 183 . 1 . 1 18 18 DG H4' H 1 4.534 0.004 . 1 . . 1771 . A 21 DG H4' . 30804 1 184 . 1 . 1 18 18 DG H5' H 1 4.194 0.002 . 2 . . 1790 . A 21 DG H5' . 30804 1 185 . 1 . 1 18 18 DG H5'' H 1 4.271 0.003 . 2 . . 1791 . A 21 DG H5'' . 30804 1 186 . 1 . 1 18 18 DG H8 H 1 7.863 0.002 . 1 . . 1688 . A 21 DG H8 . 30804 1 187 . 1 . 1 18 18 DG C8 C 13 138.705 . . 1 . . 1862 . A 21 DG C8 . 30804 1 188 . 1 . 1 19 19 DG H1 H 1 10.880 0.002 . 1 . . 1795 . A 22 DG H1 . 30804 1 189 . 1 . 1 19 19 DG H1' H 1 6.118 0.002 . 1 . . 1680 . A 22 DG H1' . 30804 1 190 . 1 . 1 19 19 DG H2' H 1 2.332 0.005 . 1 . . 1685 . A 22 DG H2' . 30804 1 191 . 1 . 1 19 19 DG H2'' H 1 2.580 0.004 . 1 . . 1686 . A 22 DG H2'' . 30804 1 192 . 1 . 1 19 19 DG H3' H 1 4.989 0.005 . 1 . . 1687 . A 22 DG H3' . 30804 1 193 . 1 . 1 19 19 DG H4' H 1 4.447 0.001 . 1 . . 1846 . A 22 DG H4' . 30804 1 194 . 1 . 1 19 19 DG H5' H 1 4.266 . . 2 . . 1811 . A 22 DG H5' . 30804 1 195 . 1 . 1 19 19 DG H5'' H 1 4.194 0.001 . 2 . . 1812 . A 22 DG H5'' . 30804 1 196 . 1 . 1 19 19 DG H8 H 1 7.510 0.001 . 1 . . 1679 . A 22 DG H8 . 30804 1 197 . 1 . 1 19 19 DG C8 C 13 137.433 . . 1 . . 1858 . A 22 DG C8 . 30804 1 198 . 1 . 1 20 20 DG H1' H 1 5.481 0.003 . 1 . . 1669 . A 23 DG H1' . 30804 1 199 . 1 . 1 20 20 DG H2' H 1 2.423 0.003 . 1 . . 1671 . A 23 DG H2' . 30804 1 200 . 1 . 1 20 20 DG H2'' H 1 2.306 0.002 . 1 . . 1670 . A 23 DG H2'' . 30804 1 201 . 1 . 1 20 20 DG H3' H 1 4.840 0.003 . 1 . . 1672 . A 23 DG H3' . 30804 1 202 . 1 . 1 20 20 DG H4' H 1 4.312 0.002 . 1 . . 1768 . A 23 DG H4' . 30804 1 203 . 1 . 1 20 20 DG H5' H 1 4.143 0.003 . 2 . . 1849 . A 23 DG H5' . 30804 1 204 . 1 . 1 20 20 DG H5'' H 1 4.137 0.004 . 2 . . 1850 . A 23 DG H5'' . 30804 1 205 . 1 . 1 20 20 DG H8 H 1 7.646 0.002 . 1 . . 1668 . A 23 DG H8 . 30804 1 206 . 1 . 1 20 20 DG C8 C 13 139.923 . . 1 . . 1859 . A 23 DG C8 . 30804 1 207 . 1 . 1 21 21 DA H1' H 1 5.744 0.001 . 1 . . 1674 . A 24 DA H1' . 30804 1 208 . 1 . 1 21 21 DA H2 H 1 7.597 0.002 . 1 . . 1935 . A 24 DA H2 . 30804 1 209 . 1 . 1 21 21 DA H2' H 1 2.337 0.003 . 1 . . 1728 . A 24 DA H2' . 30804 1 210 . 1 . 1 21 21 DA H2'' H 1 2.400 0.002 . 1 . . 1727 . A 24 DA H2'' . 30804 1 211 . 1 . 1 21 21 DA H3' H 1 4.789 0.002 . 1 . . 1729 . A 24 DA H3' . 30804 1 212 . 1 . 1 21 21 DA H4' H 1 3.926 0.004 . 1 . . 1785 . A 24 DA H4' . 30804 1 213 . 1 . 1 21 21 DA H5' H 1 3.856 0.002 . 2 . . 1847 . A 24 DA H5' . 30804 1 214 . 1 . 1 21 21 DA H5'' H 1 3.925 0.002 . 2 . . 1848 . A 24 DA H5'' . 30804 1 215 . 1 . 1 21 21 DA H8 H 1 7.990 0.002 . 1 . . 1673 . A 24 DA H8 . 30804 1 216 . 1 . 1 21 21 DA C2 C 13 155.056 . . 1 . . 1936 . A 24 DA C2 . 30804 1 217 . 1 . 1 21 21 DA C8 C 13 142.022 . . 1 . . 1855 . A 24 DA C8 . 30804 1 218 . 1 . 1 22 22 DA H1' H 1 6.007 0.003 . 1 . . 1730 . A 25 DA H1' . 30804 1 219 . 1 . 1 22 22 DA H2 H 1 7.679 0.0 . 1 . . 1933 . A 25 DA H2 . 30804 1 220 . 1 . 1 22 22 DA H2' H 1 2.513 0.002 . 1 . . 1720 . A 25 DA H2' . 30804 1 221 . 1 . 1 22 22 DA H2'' H 1 2.332 0.003 . 1 . . 1731 . A 25 DA H2'' . 30804 1 222 . 1 . 1 22 22 DA H3' H 1 4.571 0.002 . 1 . . 1732 . A 25 DA H3' . 30804 1 223 . 1 . 1 22 22 DA H4' H 1 4.044 0.002 . 1 . . 1775 . A 25 DA H4' . 30804 1 224 . 1 . 1 22 22 DA H5' H 1 3.922 0.002 . 2 . . 1777 . A 25 DA H5' . 30804 1 225 . 1 . 1 22 22 DA H5'' H 1 3.969 0.002 . 2 . . 1778 . A 25 DA H5'' . 30804 1 226 . 1 . 1 22 22 DA H8 H 1 8.059 0.002 . 1 . . 1675 . A 25 DA H8 . 30804 1 227 . 1 . 1 22 22 DA C2 C 13 155.077 . . 1 . . 1934 . A 25 DA C2 . 30804 1 228 . 1 . 1 22 22 DA C8 C 13 142.129 . . 1 . . 1852 . A 25 DA C8 . 30804 1 229 . 2 . 2 1 1 WAM H3 H 1 7.950 0.005 . 1 . . 1827 . A 101 WAM H3 . 30804 1 230 . 2 . 2 1 1 WAM H5 H 1 7.868 0.005 . 1 . . 1831 . A 101 WAM H5 . 30804 1 231 . 2 . 2 1 1 WAM H6 H 1 7.458 0.001 . 1 . . 1830 . A 101 WAM H6 . 30804 1 232 . 2 . 2 1 1 WAM H7 H 1 7.569 0.003 . 1 . . 1829 . A 101 WAM H7 . 30804 1 233 . 2 . 2 1 1 WAM H8 H 1 7.731 0.004 . 1 . . 1828 . A 101 WAM H8 . 30804 1 234 . 2 . 2 1 1 WAM H9 H 1 6.955 0.002 . 1 . . 1820 . A 101 WAM H9 . 30804 1 235 . 2 . 2 1 1 WAM H10 H 1 7.383 0.004 . 1 . . 1824 . A 101 WAM H10 . 30804 1 236 . 2 . 2 1 1 WAM H12 H 1 6.723 0.004 . 1 . . 1822 . A 101 WAM H12 . 30804 1 237 . 2 . 2 1 1 WAM H131 H 1 3.576 0.003 . 1 . . 1823 . A 101 WAM H131 . 30804 1 238 . 2 . 2 1 1 WAM H132 H 1 3.576 0.003 . 1 . . 1823 . A 101 WAM H132 . 30804 1 239 . 2 . 2 1 1 WAM H133 H 1 3.576 0.003 . 1 . . 1823 . A 101 WAM H133 . 30804 1 240 . 2 . 2 1 1 WAM H15 H 1 6.525 0.003 . 1 . . 1826 . A 101 WAM H15 . 30804 1 241 . 2 . 2 1 1 WAM H16 H 1 6.665 0.004 . 1 . . 1825 . A 101 WAM H16 . 30804 1 242 . 2 . 2 1 1 WAM HM11 H 1 4.123 0.003 . 1 . . 1821 . A 101 WAM HM11 . 30804 1 243 . 2 . 2 1 1 WAM HM12 H 1 4.123 0.003 . 1 . . 1821 . A 101 WAM HM12 . 30804 1 244 . 2 . 2 1 1 WAM HM13 H 1 4.123 0.003 . 1 . . 1821 . A 101 WAM HM13 . 30804 1 stop_ save_