data_30805 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30805 _Entry.Title ; Solution structure of the major MYC promoter G-quadruplex 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. . . . 30805 2 D. Yang D. . . . 30805 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 30805 'DRUG-DNA COMPLEX' . 30805 'G-QUADRUPLEX DNA' . 30805 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30805 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 221 30805 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 . 30805 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' 30805 BMRB 30804 'major MYC promoter G-quadruplex with a wild-type flanking in complex with NSC85697, a quinoline derivative' 30805 PDB 7KBV 'major MYC promoter G-quadruplex with a wild-type flanking sequence' 30805 PDB 7KBW 'major MYC promoter G-quadruplex with a wild-type flanking in complex with NSC85697, a quinoline derivative' 30805 PDB 7KBX 'major MYC promoter G-quadruplex in complex with NSC85697, a quinoline derivative' 30805 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30805 _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. . . . 30805 1 2 Jixun Dai J. . . . 30805 1 3 Danzhou Yang D. . . . 30805 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30805 _Assembly.ID 1 _Assembly.Name Myc2345_T23 _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 . . . . . . 30805 1 2 unit_2 2 $entity_WAM B A no . . . . . . 30805 1 3 unit_3 2 $entity_WAM C A no . . . . . . 30805 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30805 _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 ; TGAGGGTGGGTAGGGTGGGT 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 7008.510 _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 . 30805 1 2 5 DG . 30805 1 3 6 DA . 30805 1 4 7 DG . 30805 1 5 8 DG . 30805 1 6 9 DG . 30805 1 7 10 DT . 30805 1 8 11 DG . 30805 1 9 12 DG . 30805 1 10 13 DG . 30805 1 11 14 DT . 30805 1 12 15 DA . 30805 1 13 16 DG . 30805 1 14 17 DG . 30805 1 15 18 DG . 30805 1 16 19 DT . 30805 1 17 20 DG . 30805 1 18 21 DG . 30805 1 19 22 DG . 30805 1 20 23 DT . 30805 1 21 24 DA . 30805 1 22 25 DA . 30805 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 30805 1 . DG 2 2 30805 1 . DA 3 3 30805 1 . DG 4 4 30805 1 . DG 5 5 30805 1 . DG 6 6 30805 1 . DT 7 7 30805 1 . DG 8 8 30805 1 . DG 9 9 30805 1 . DG 10 10 30805 1 . DT 11 11 30805 1 . DA 12 12 30805 1 . DG 13 13 30805 1 . DG 14 14 30805 1 . DG 15 15 30805 1 . DT 16 16 30805 1 . DG 17 17 30805 1 . DG 18 18 30805 1 . DG 19 19 30805 1 . DT 20 20 30805 1 . DA 21 21 30805 1 . DA 22 22 30805 1 stop_ save_ save_entity_WAM _Entity.Sf_category entity _Entity.Sf_framecode entity_WAM _Entity.Entry_ID 30805 _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 30805 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 30805 2 WAM 'Three letter code' 30805 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 30805 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 30805 _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 . . . . . . . . . . . . . 30805 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 30805 _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' . . . . . . . . . . . . . . . . 30805 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 30805 _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 30805 WAM COc1cc(ccc1O)\C=C\c2cc(C(N)=O)c3ccccc3[n+]2C SMILES_CANONICAL CACTVS 3.385 30805 WAM C[n+]1c(cc(c2c1cccc2)C(=O)N)[C@H]=[C@H]c3cc(OC)c(cc3)O SMILES ACDLabs 12.01 30805 WAM C[n+]1c2ccccc2c(cc1/C=C/c3ccc(c(c3)OC)O)C(=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.7 30805 WAM C[n+]1c2ccccc2c(cc1C=Cc3ccc(c(c3)OC)O)C(=O)N SMILES 'OpenEye OEToolkits' 2.0.7 30805 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 30805 WAM VIXQOJJAMXIXBH-UHFFFAOYSA-O InChIKey InChI 1.03 30805 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 30805 WAM 4-carbamoyl-2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-methylquinolin-1-ium 'SYSTEMATIC NAME' ACDLabs 12.01 30805 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 . 30805 WAM C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 24.885 . 19.829 . 31.806 . 1.074 0.517 -0.089 2 . 30805 WAM C3 C3 C3 C3 . C . . N 0 . . . 1 yes no . . . . 24.152 . 18.738 . 31.485 . 1.439 -0.842 -0.084 3 . 30805 WAM N1 N1 N1 N1 . N . . N 1 . . . 1 yes no . . . . 24.206 . 20.874 . 32.415 . 1.969 1.486 -0.045 4 . 30805 WAM C8A C8A C8A C4 . C . . N 0 . . . 1 yes no . . . . 22.824 . 21.055 . 32.211 . 3.280 1.243 0.007 5 . 30805 WAM C4A C4A C4A C5 . C . . N 0 . . . 1 yes no . . . . 22.144 . 19.807 . 31.876 . 3.754 -0.093 0.018 6 . 30805 WAM C4 C4 C4 C6 . C . . N 0 . . . 1 yes no . . . . 22.799 . 18.631 . 31.591 . 2.781 -1.186 -0.031 7 . 30805 WAM C8 C8 C8 C7 . C . . N 0 . . . 1 yes no . . . . 22.130 . 22.279 . 32.339 . 4.211 2.297 0.054 8 . 30805 WAM C5 C5 C5 C8 . C . . N 0 . . . 1 yes no . . . . 20.727 . 19.963 . 31.751 . 5.129 -0.342 0.074 9 . 30805 WAM C9 C9 C9 C9 . C . . N 0 . . . 1 no no . . . . 26.239 . 19.953 . 31.630 . -0.353 0.869 -0.152 10 . 30805 WAM C7 C7 C7 C10 . C . . N 0 . . . 1 yes no . . . . 20.743 . 22.349 . 32.202 . 5.543 2.019 0.108 11 . 30805 WAM C6 C6 C6 C11 . C . . N 0 . . . 1 yes no . . . . 20.042 . 21.177 . 31.925 . 6.003 0.704 0.119 12 . 30805 WAM C19 C19 C19 C12 . C . . N 0 . . . 1 no no . . . . 22.149 . 17.375 . 31.335 . 3.213 -2.600 -0.022 13 . 30805 WAM O19 O19 O19 O1 . O . . N 0 . . . 1 no no . . . . 21.044 . 17.083 . 31.776 . 4.386 -2.877 0.129 14 . 30805 WAM N19 N19 N19 N2 . N . . N 0 . . . 1 no no . . . . 22.773 . 16.439 . 30.641 . 2.304 -3.583 -0.183 15 . 30805 WAM C10 C10 C10 C13 . C . . N 0 . . . 1 no no . . . . 27.085 . 18.969 . 31.066 . -1.287 -0.097 -0.102 16 . 30805 WAM C11 C11 C11 C14 . C . . N 0 . . . 1 yes no . . . . 28.555 . 19.142 . 30.902 . -2.714 0.261 -0.051 17 . 30805 WAM C12 C12 C12 C15 . C . . N 0 . . . 1 yes no . . . . 29.247 . 20.314 . 31.281 . -3.687 -0.742 0.002 18 . 30805 WAM C16 C16 C16 C16 . C . . N 0 . . . 1 yes no . . . . 29.270 . 18.058 . 30.354 . -3.100 1.605 -0.049 19 . 30805 WAM C13 C13 C13 C17 . C . . N 0 . . . 1 yes no . . . . 30.657 . 20.410 . 31.147 . -5.025 -0.400 0.049 20 . 30805 WAM C15 C15 C15 C18 . C . . N 0 . . . 1 yes no . . . . 30.668 . 18.083 . 30.197 . -4.437 1.938 -0.001 21 . 30805 WAM C14 C14 C14 C19 . C . . N 0 . . . 1 yes no . . . . 31.431 . 19.209 . 30.576 . -5.402 0.942 0.045 22 . 30805 WAM O14 O14 O14 O2 . O . . N 0 . . . 1 no no . . . . 32.791 . 19.216 . 30.442 . -6.719 1.275 0.091 23 . 30805 WAM O13 O13 O13 O3 . O . . N 0 . . . 1 no no . . . . 31.410 . 21.460 . 31.482 . -5.974 -1.373 0.101 24 . 30805 WAM CM13 CM13 CM13 C20 . C . . N 0 . . . 0 no no . . . . 30.860 . 22.657 . 32.004 . -5.516 -2.727 0.102 25 . 30805 WAM HM12 HM12 HM12 H1 . H . . N 0 . . . 0 no no . . . . 24.143 . 22.575 . 33.692 . 1.267 3.186 0.962 26 . 30805 WAM HM11 HM11 HM11 H2 . H . . N 0 . . . 0 no no . . . . 25.300 . 21.294 . 34.190 . 2.293 3.517 -0.454 27 . 30805 WAM HM13 HM13 HM13 H3 . H . . N 0 . . . 0 no no . . . . 25.683 . 22.357 . 32.794 . 0.618 2.959 -0.680 28 . 30805 WAM H3 H3 H3 H4 . H . . N 0 . . . 1 no no . . . . 24.687 . 17.877 . 31.112 . 0.681 -1.611 -0.120 29 . 30805 WAM H8 H8 H8 H5 . H . . N 0 . . . 1 no no . . . . 22.686 . 23.181 . 32.548 . 3.871 3.322 0.047 30 . 30805 WAM H5 H5 H5 H6 . H . . N 0 . . . 1 no no . . . . 20.144 . 19.087 . 31.506 . 5.497 -1.358 0.082 31 . 30805 WAM H9 H9 H9 H7 . H . . N 0 . . . 1 no no . . . . 26.698 . 20.878 . 31.948 . -0.650 1.904 -0.239 32 . 30805 WAM H7 H7 H7 H8 . H . . N 0 . . . 1 no no . . . . 20.225 . 23.290 . 32.308 . 6.254 2.831 0.143 33 . 30805 WAM H6 H6 H6 H9 . H . . N 0 . . . 1 no no . . . . 18.965 . 21.202 . 31.844 . 7.064 0.511 0.162 34 . 30805 WAM H192 H192 H192 H10 . H . . N 0 . . . 0 no no . . . . 22.340 . 15.549 . 30.500 . 1.367 -3.362 -0.304 35 . 30805 WAM H191 H191 H191 H11 . H . . N 0 . . . 0 no no . . . . 23.678 . 16.621 . 30.257 . 2.587 -4.511 -0.177 36 . 30805 WAM H10 H10 H10 H12 . H . . N 0 . . . 1 no no . . . . 26.640 . 18.042 . 30.736 . -0.990 -1.135 -0.099 37 . 30805 WAM H12 H12 H12 H13 . H . . N 0 . . . 1 no no . . . . 28.694 . 21.151 . 31.680 . -3.394 -1.781 0.005 38 . 30805 WAM H16 H16 H16 H14 . H . . N 0 . . . 1 no no . . . . 28.726 . 17.178 . 30.044 . -2.351 2.382 -0.084 39 . 30805 WAM H15 H15 H15 H15 . H . . N 0 . . . 1 no no . . . . 31.168 . 17.223 . 29.778 . -4.734 2.976 0.001 40 . 30805 WAM H14 H14 H14 H16 . H . . N 0 . . . 1 no no . . . . 33.135 . 20.048 . 30.744 . -7.133 1.364 -0.778 41 . 30805 WAM H132 H132 H132 H17 . H . . N 0 . . . 0 no no . . . . 31.668 . 23.376 . 32.204 . -4.878 -2.893 0.970 42 . 30805 WAM H133 H133 H133 H18 . H . . N 0 . . . 0 no no . . . . 30.159 . 23.088 . 31.273 . -6.372 -3.400 0.145 43 . 30805 WAM H131 H131 H131 H19 . H . . N 0 . . . 0 no no . . . . 30.325 . 22.437 . 32.940 . -4.948 -2.919 -0.808 44 . 30805 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 . 30805 WAM 2 . SING C15 C14 yes N 2 . 30805 WAM 3 . SING C16 C11 yes N 3 . 30805 WAM 4 . SING O14 C14 no N 4 . 30805 WAM 5 . DOUB C14 C13 yes N 5 . 30805 WAM 6 . SING N19 C19 no N 6 . 30805 WAM 7 . SING C11 C10 no N 7 . 30805 WAM 8 . DOUB C11 C12 yes N 8 . 30805 WAM 9 . DOUB C10 C9 no E 9 . 30805 WAM 10 . SING C13 C12 yes N 10 . 30805 WAM 11 . SING C13 O13 no N 11 . 30805 WAM 12 . SING C19 C4 no N 12 . 30805 WAM 13 . DOUB C19 O19 no N 13 . 30805 WAM 14 . SING O13 CM13 no N 14 . 30805 WAM 15 . DOUB C3 C4 yes N 15 . 30805 WAM 16 . SING C3 C2 yes N 16 . 30805 WAM 17 . SING C4 C4A yes N 17 . 30805 WAM 18 . SING C9 C2 no N 18 . 30805 WAM 19 . DOUB C5 C4A yes N 19 . 30805 WAM 20 . SING C5 C6 yes N 20 . 30805 WAM 21 . DOUB C2 N1 yes N 21 . 30805 WAM 22 . SING C4A C8A yes N 22 . 30805 WAM 23 . DOUB C6 C7 yes N 23 . 30805 WAM 24 . SING C7 C8 yes N 24 . 30805 WAM 25 . DOUB C8A C8 yes N 25 . 30805 WAM 26 . SING C8A N1 yes N 26 . 30805 WAM 27 . SING N1 C1 no N 27 . 30805 WAM 28 . SING C1 HM12 no N 28 . 30805 WAM 29 . SING C1 HM11 no N 29 . 30805 WAM 30 . SING C1 HM13 no N 30 . 30805 WAM 31 . SING C3 H3 no N 31 . 30805 WAM 32 . SING C8 H8 no N 32 . 30805 WAM 33 . SING C5 H5 no N 33 . 30805 WAM 34 . SING C9 H9 no N 34 . 30805 WAM 35 . SING C7 H7 no N 35 . 30805 WAM 36 . SING C6 H6 no N 36 . 30805 WAM 37 . SING N19 H192 no N 37 . 30805 WAM 38 . SING N19 H191 no N 38 . 30805 WAM 39 . SING C10 H10 no N 39 . 30805 WAM 40 . SING C12 H12 no N 40 . 30805 WAM 41 . SING C16 H16 no N 41 . 30805 WAM 42 . SING C15 H15 no N 42 . 30805 WAM 43 . SING O14 H14 no N 43 . 30805 WAM 44 . SING CM13 H132 no N 44 . 30805 WAM 45 . SING CM13 H133 no N 45 . 30805 WAM 46 . SING CM13 H131 no N 46 . 30805 WAM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30805 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.7 mM Myc2345_T23, 2.1 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_T23 'natural abundance' . . 1 $entity_1 . . 0.7 . . mM . . . . 30805 1 2 NSC85697 'natural abundance' . . 2 $entity_WAM . . 2.1 . . mM . . . . 30805 1 3 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 30805 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 30805 _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 30805 1 pH 6.5 . pH 30805 1 pressure 1 . atm 30805 1 temperature 298 . K 30805 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 30805 _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 30805 2 pH 6.5 . pH 30805 2 pressure 1 . atm 30805 2 temperature 293 . K 30805 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30805 _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' . . 30805 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30805 1 'structure calculation' . 30805 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30805 _Software.ID 2 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30805 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 30805 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30805 _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 . . 30805 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30805 3 'peak picking' . 30805 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 30805 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30805 _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 DRX . 600 . . . 30805 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 30805 _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 . . . . . . . . . . . . . . . . . 30805 1 2 '2D NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30805 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 30805 _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 water protons . . . . ppm 4.78 internal direct 1.0 . . . . . 30805 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 30805 _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' . . . 30805 1 2 '2D NOESY' . . . 30805 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 5.798 0.004 . 1 . . 15 . A 4 DT H1' . 30805 1 2 . 1 . 1 1 1 DT H2' H 1 1.630 0.003 . 1 . . 17 . A 4 DT H2' . 30805 1 3 . 1 . 1 1 1 DT H2'' H 1 2.057 0.002 . 1 . . 16 . A 4 DT H2'' . 30805 1 4 . 1 . 1 1 1 DT H3' H 1 4.465 . . 1 . . 53 . A 4 DT H3' . 30805 1 5 . 1 . 1 1 1 DT H4' H 1 3.833 . . 1 . . 539 . A 4 DT H4' . 30805 1 6 . 1 . 1 1 1 DT H5' H 1 3.480 0.0 . 1 . . 398 . A 4 DT H5' . 30805 1 7 . 1 . 1 1 1 DT H6 H 1 7.181 0.002 . 1 . . 18 . A 4 DT H6 . 30805 1 8 . 1 . 1 1 1 DT H71 H 1 1.565 0.003 . 1 . . 19 . A 4 DT H71 . 30805 1 9 . 1 . 1 1 1 DT H72 H 1 1.565 0.003 . 1 . . 19 . A 4 DT H72 . 30805 1 10 . 1 . 1 1 1 DT H73 H 1 1.565 0.003 . 1 . . 19 . A 4 DT H73 . 30805 1 11 . 1 . 1 2 2 DG H1' H 1 5.652 0.001 . 1 . . 21 . A 5 DG H1' . 30805 1 12 . 1 . 1 2 2 DG H2' H 1 2.326 0.003 . 1 . . 23 . A 5 DG H2' . 30805 1 13 . 1 . 1 2 2 DG H2'' H 1 2.326 0.003 . 1 . . 22 . A 5 DG H2'' . 30805 1 14 . 1 . 1 2 2 DG H3' H 1 4.757 0.001 . 1 . . 54 . A 5 DG H3' . 30805 1 15 . 1 . 1 2 2 DG H4' H 1 4.032 0.001 . 1 . . 524 . A 5 DG H4' . 30805 1 16 . 1 . 1 2 2 DG H5' H 1 3.671 . . 2 . . 540 . A 5 DG H5' . 30805 1 17 . 1 . 1 2 2 DG H5'' H 1 3.795 . . 2 . . 541 . A 5 DG H5'' . 30805 1 18 . 1 . 1 2 2 DG H8 H 1 7.568 0.001 . 1 . . 20 . A 5 DG H8 . 30805 1 19 . 1 . 1 3 3 DA H1' H 1 6.069 0.004 . 1 . . 33 . A 6 DA H1' . 30805 1 20 . 1 . 1 3 3 DA H2 H 1 7.841 0.002 . 1 . . 376 . A 6 DA H2 . 30805 1 21 . 1 . 1 3 3 DA H2' H 1 2.868 0.004 . 1 . . 35 . A 6 DA H2' . 30805 1 22 . 1 . 1 3 3 DA H2'' H 1 2.782 0.002 . 1 . . 34 . A 6 DA H2'' . 30805 1 23 . 1 . 1 3 3 DA H3' H 1 4.986 . . 1 . . 55 . A 6 DA H3' . 30805 1 24 . 1 . 1 3 3 DA H4' H 1 4.400 . . 1 . . 544 . A 6 DA H4' . 30805 1 25 . 1 . 1 3 3 DA H5' H 1 4.098 . . 2 . . 542 . A 6 DA H5' . 30805 1 26 . 1 . 1 3 3 DA H5'' H 1 4.063 . . 2 . . 543 . A 6 DA H5'' . 30805 1 27 . 1 . 1 3 3 DA H8 H 1 8.036 0.002 . 1 . . 24 . A 6 DA H8 . 30805 1 28 . 1 . 1 4 4 DG H1 H 1 11.510 0.003 . 1 . . 87 . A 7 DG H1 . 30805 1 29 . 1 . 1 4 4 DG H1' H 1 6.039 0.001 . 1 . . 31 . A 7 DG H1' . 30805 1 30 . 1 . 1 4 4 DG H2' H 1 2.731 0.003 . 1 . . 29 . A 7 DG H2' . 30805 1 31 . 1 . 1 4 4 DG H2'' H 1 2.987 0.002 . 1 . . 28 . A 7 DG H2'' . 30805 1 32 . 1 . 1 4 4 DG H3' H 1 5.029 0.001 . 1 . . 56 . A 7 DG H3' . 30805 1 33 . 1 . 1 4 4 DG H4' H 1 4.517 . . 1 . . 547 . A 7 DG H4' . 30805 1 34 . 1 . 1 4 4 DG H5' H 1 4.188 . . 2 . . 545 . A 7 DG H5' . 30805 1 35 . 1 . 1 4 4 DG H5'' H 1 4.219 . . 2 . . 546 . A 7 DG H5'' . 30805 1 36 . 1 . 1 4 4 DG H8 H 1 8.042 0.001 . 1 . . 32 . A 7 DG H8 . 30805 1 37 . 1 . 1 5 5 DG H1 H 1 11.018 0.002 . 1 . . 86 . A 8 DG H1 . 30805 1 38 . 1 . 1 5 5 DG H1' H 1 6.093 0.0 . 1 . . 76 . A 8 DG H1' . 30805 1 39 . 1 . 1 5 5 DG H2' H 1 2.611 . . 1 . . 75 . A 8 DG H2' . 30805 1 40 . 1 . 1 5 5 DG H2'' H 1 2.862 0.003 . 1 . . 74 . A 8 DG H2'' . 30805 1 41 . 1 . 1 5 5 DG H3' H 1 5.022 0.002 . 1 . . 78 . A 8 DG H3' . 30805 1 42 . 1 . 1 5 5 DG H4' H 1 4.532 . . 1 . . 549 . A 8 DG H4' . 30805 1 43 . 1 . 1 5 5 DG H5' H 1 4.300 . . 2 . . 550 . A 8 DG H5' . 30805 1 44 . 1 . 1 5 5 DG H5'' H 1 4.211 . . 2 . . 551 . A 8 DG H5'' . 30805 1 45 . 1 . 1 5 5 DG H8 H 1 7.714 0.002 . 1 . . 30 . A 8 DG H8 . 30805 1 46 . 1 . 1 6 6 DG H1 H 1 10.662 0.002 . 1 . . 89 . A 9 DG H1 . 30805 1 47 . 1 . 1 6 6 DG H1' H 1 6.203 0.001 . 1 . . 71 . A 9 DG H1' . 30805 1 48 . 1 . 1 6 6 DG H2' H 1 2.577 0.003 . 1 . . 73 . A 9 DG H2' . 30805 1 49 . 1 . 1 6 6 DG H2'' H 1 2.500 0.003 . 1 . . 72 . A 9 DG H2'' . 30805 1 50 . 1 . 1 6 6 DG H3' H 1 5.106 0.001 . 1 . . 77 . A 9 DG H3' . 30805 1 51 . 1 . 1 6 6 DG H4' H 1 4.536 . . 1 . . 552 . A 9 DG H4' . 30805 1 52 . 1 . 1 6 6 DG H5' H 1 4.319 . . 2 . . 553 . A 9 DG H5' . 30805 1 53 . 1 . 1 6 6 DG H5'' H 1 4.282 . . 2 . . 554 . A 9 DG H5'' . 30805 1 54 . 1 . 1 6 6 DG H8 H 1 7.582 0.002 . 1 . . 70 . A 9 DG H8 . 30805 1 55 . 1 . 1 7 7 DT H1' H 1 6.519 . . 1 . . 191 . A 10 DT H1' . 30805 1 56 . 1 . 1 7 7 DT H2' H 1 2.464 . . 1 . . 557 . A 10 DT H2' . 30805 1 57 . 1 . 1 7 7 DT H2'' H 1 2.655 . . 1 . . 558 . A 10 DT H2'' . 30805 1 58 . 1 . 1 7 7 DT H3' H 1 5.068 . . 1 . . 566 . A 10 DT H3' . 30805 1 59 . 1 . 1 7 7 DT H4' H 1 4.557 . . 1 . . 564 . A 10 DT H4' . 30805 1 60 . 1 . 1 7 7 DT H5' H 1 4.225 . . 2 . . 562 . A 10 DT H5' . 30805 1 61 . 1 . 1 7 7 DT H5'' H 1 4.324 . . 2 . . 563 . A 10 DT H5'' . 30805 1 62 . 1 . 1 7 7 DT H6 H 1 7.864 0.002 . 1 . . 175 . A 10 DT H6 . 30805 1 63 . 1 . 1 7 7 DT H71 H 1 2.001 . . 1 . . 567 . A 10 DT H71 . 30805 1 64 . 1 . 1 7 7 DT H72 H 1 2.001 . . 1 . . 567 . A 10 DT H72 . 30805 1 65 . 1 . 1 7 7 DT H73 H 1 2.001 . . 1 . . 567 . A 10 DT H73 . 30805 1 66 . 1 . 1 8 8 DG H1 H 1 11.189 0.002 . 1 . . 99 . A 11 DG H1 . 30805 1 67 . 1 . 1 8 8 DG H1' H 1 5.581 0.003 . 1 . . 59 . A 11 DG H1' . 30805 1 68 . 1 . 1 8 8 DG H2' H 1 2.186 0.001 . 1 . . 62 . A 11 DG H2' . 30805 1 69 . 1 . 1 8 8 DG H2'' H 1 2.720 0.002 . 1 . . 61 . A 11 DG H2'' . 30805 1 70 . 1 . 1 8 8 DG H3' H 1 4.997 0.003 . 1 . . 568 . A 11 DG H3' . 30805 1 71 . 1 . 1 8 8 DG H4' H 1 4.293 . . 1 . . 394 . A 11 DG H4' . 30805 1 72 . 1 . 1 8 8 DG H8 H 1 7.700 0.002 . 1 . . 60 . A 11 DG H8 . 30805 1 73 . 1 . 1 8 8 DG H21 H 1 9.242 . . 1 . . 393 . A 11 DG H21 . 30805 1 74 . 1 . 1 9 9 DG H1 H 1 11.107 0.004 . 1 . . 93 . A 12 DG H1 . 30805 1 75 . 1 . 1 9 9 DG H1' H 1 6.002 0.003 . 1 . . 58 . A 12 DG H1' . 30805 1 76 . 1 . 1 9 9 DG H2' H 1 2.532 0.002 . 1 . . 96 . A 12 DG H2' . 30805 1 77 . 1 . 1 9 9 DG H2'' H 1 2.747 0.004 . 1 . . 95 . A 12 DG H2'' . 30805 1 78 . 1 . 1 9 9 DG H3' H 1 5.018 0.001 . 1 . . 572 . A 12 DG H3' . 30805 1 79 . 1 . 1 9 9 DG H4' H 1 4.398 . . 1 . . 569 . A 12 DG H4' . 30805 1 80 . 1 . 1 9 9 DG H5' H 1 4.220 . . 2 . . 570 . A 12 DG H5' . 30805 1 81 . 1 . 1 9 9 DG H5'' H 1 4.128 . . 2 . . 571 . A 12 DG H5'' . 30805 1 82 . 1 . 1 9 9 DG H8 H 1 7.745 0.001 . 1 . . 57 . A 12 DG H8 . 30805 1 83 . 1 . 1 9 9 DG H21 H 1 9.088 0.003 . 1 . . 391 . A 12 DG H21 . 30805 1 84 . 1 . 1 9 9 DG H22 H 1 6.209 0.005 . 1 . . 392 . A 12 DG H22 . 30805 1 85 . 1 . 1 10 10 DG H1 H 1 10.826 0.005 . 1 . . 92 . A 13 DG H1 . 30805 1 86 . 1 . 1 10 10 DG H1' H 1 6.232 0.003 . 1 . . 196 . A 13 DG H1' . 30805 1 87 . 1 . 1 10 10 DG H2' H 1 2.722 0.002 . 1 . . 198 . A 13 DG H2' . 30805 1 88 . 1 . 1 10 10 DG H2'' H 1 2.575 0.002 . 1 . . 197 . A 13 DG H2'' . 30805 1 89 . 1 . 1 10 10 DG H3' H 1 5.034 . . 1 . . 573 . A 13 DG H3' . 30805 1 90 . 1 . 1 10 10 DG H4' H 1 4.454 . . 1 . . 574 . A 13 DG H4' . 30805 1 91 . 1 . 1 10 10 DG H5' H 1 4.256 . . 2 . . 575 . A 13 DG H5' . 30805 1 92 . 1 . 1 10 10 DG H5'' H 1 4.233 . . 2 . . 576 . A 13 DG H5'' . 30805 1 93 . 1 . 1 10 10 DG H8 H 1 7.715 0.001 . 1 . . 97 . A 13 DG H8 . 30805 1 94 . 1 . 1 11 11 DT H1' H 1 6.264 0.001 . 1 . . 80 . A 14 DT H1' . 30805 1 95 . 1 . 1 11 11 DT H2' H 1 2.225 0.003 . 1 . . 79 . A 14 DT H2' . 30805 1 96 . 1 . 1 11 11 DT H2'' H 1 2.472 0.001 . 1 . . 81 . A 14 DT H2'' . 30805 1 97 . 1 . 1 11 11 DT H3' H 1 4.735 . . 1 . . 581 . A 14 DT H3' . 30805 1 98 . 1 . 1 11 11 DT H4' H 1 3.950 . . 1 . . 578 . A 14 DT H4' . 30805 1 99 . 1 . 1 11 11 DT H5' H 1 3.781 . . 2 . . 579 . A 14 DT H5' . 30805 1 100 . 1 . 1 11 11 DT H5'' H 1 3.815 . . 2 . . 580 . A 14 DT H5'' . 30805 1 101 . 1 . 1 11 11 DT H6 H 1 7.678 0.0 . 1 . . 25 . A 14 DT H6 . 30805 1 102 . 1 . 1 11 11 DT H71 H 1 1.954 0.001 . 1 . . 26 . A 14 DT H71 . 30805 1 103 . 1 . 1 11 11 DT H72 H 1 1.954 0.001 . 1 . . 26 . A 14 DT H72 . 30805 1 104 . 1 . 1 11 11 DT H73 H 1 1.954 0.001 . 1 . . 26 . A 14 DT H73 . 30805 1 105 . 1 . 1 12 12 DA H1' H 1 6.659 0.003 . 1 . . 2 . A 15 DA H1' . 30805 1 106 . 1 . 1 12 12 DA H2 H 1 8.349 0.002 . 1 . . 5 . A 15 DA H2 . 30805 1 107 . 1 . 1 12 12 DA H2' H 1 3.074 0.004 . 1 . . 3 . A 15 DA H2' . 30805 1 108 . 1 . 1 12 12 DA H2'' H 1 2.946 0.002 . 1 . . 4 . A 15 DA H2'' . 30805 1 109 . 1 . 1 12 12 DA H3' H 1 5.181 . . 1 . . 582 . A 15 DA H3' . 30805 1 110 . 1 . 1 12 12 DA H4' H 1 4.593 . . 1 . . 204 . A 15 DA H4' . 30805 1 111 . 1 . 1 12 12 DA H5' H 1 4.199 . . 2 . . 583 . A 15 DA H5' . 30805 1 112 . 1 . 1 12 12 DA H5'' H 1 4.295 . . 2 . . 584 . A 15 DA H5'' . 30805 1 113 . 1 . 1 12 12 DA H8 H 1 8.561 0.001 . 1 . . 1 . A 15 DA H8 . 30805 1 114 . 1 . 1 13 13 DG H1 H 1 11.574 0.003 . 1 . . 84 . A 16 DG H1 . 30805 1 115 . 1 . 1 13 13 DG H1' H 1 5.896 0.002 . 1 . . 49 . A 16 DG H1' . 30805 1 116 . 1 . 1 13 13 DG H2' H 1 2.472 0.003 . 1 . . 51 . A 16 DG H2' . 30805 1 117 . 1 . 1 13 13 DG H2'' H 1 2.873 0.003 . 1 . . 50 . A 16 DG H2'' . 30805 1 118 . 1 . 1 13 13 DG H3' H 1 4.994 . . 1 . . 585 . A 16 DG H3' . 30805 1 119 . 1 . 1 13 13 DG H4' H 1 4.494 0.0 . 1 . . 205 . A 16 DG H4' . 30805 1 120 . 1 . 1 13 13 DG H5' H 1 4.236 . . 2 . . 395 . A 16 DG H5' . 30805 1 121 . 1 . 1 13 13 DG H5'' H 1 4.296 . . 2 . . 396 . A 16 DG H5'' . 30805 1 122 . 1 . 1 13 13 DG H8 H 1 7.843 0.002 . 1 . . 100 . A 16 DG H8 . 30805 1 123 . 1 . 1 14 14 DG H1 H 1 11.025 0.001 . 1 . . 85 . A 17 DG H1 . 30805 1 124 . 1 . 1 14 14 DG H1' H 1 6.084 0.002 . 1 . . 69 . A 17 DG H1' . 30805 1 125 . 1 . 1 14 14 DG H2' H 1 2.575 0.002 . 1 . . 200 . A 17 DG H2' . 30805 1 126 . 1 . 1 14 14 DG H2'' H 1 2.860 0.004 . 1 . . 199 . A 17 DG H2'' . 30805 1 127 . 1 . 1 14 14 DG H3' H 1 5.014 . . 1 . . 586 . A 17 DG H3' . 30805 1 128 . 1 . 1 14 14 DG H4' H 1 4.525 . . 1 . . 587 . A 17 DG H4' . 30805 1 129 . 1 . 1 14 14 DG H5' H 1 4.221 . . 2 . . 588 . A 17 DG H5' . 30805 1 130 . 1 . 1 14 14 DG H5'' H 1 4.239 . . 2 . . 589 . A 17 DG H5'' . 30805 1 131 . 1 . 1 14 14 DG H8 H 1 7.636 0.002 . 1 . . 52 . A 17 DG H8 . 30805 1 132 . 1 . 1 14 14 DG H21 H 1 9.114 0.007 . 1 . . 389 . A 17 DG H21 . 30805 1 133 . 1 . 1 14 14 DG H22 H 1 6.672 0.004 . 1 . . 390 . A 17 DG H22 . 30805 1 134 . 1 . 1 15 15 DG H1 H 1 10.848 0.002 . 1 . . 90 . A 18 DG H1 . 30805 1 135 . 1 . 1 15 15 DG H1' H 1 6.322 0.001 . 1 . . 65 . A 18 DG H1' . 30805 1 136 . 1 . 1 15 15 DG H2' H 1 2.688 . . 1 . . 67 . A 18 DG H2' . 30805 1 137 . 1 . 1 15 15 DG H2'' H 1 2.582 . . 1 . . 66 . A 18 DG H2'' . 30805 1 138 . 1 . 1 15 15 DG H3' H 1 5.141 . . 1 . . 591 . A 18 DG H3' . 30805 1 139 . 1 . 1 15 15 DG H4' H 1 4.573 . . 1 . . 590 . A 18 DG H4' . 30805 1 140 . 1 . 1 15 15 DG H5' H 1 4.353 . . 2 . . 592 . A 18 DG H5' . 30805 1 141 . 1 . 1 15 15 DG H5'' H 1 4.526 . . 2 . . 593 . A 18 DG H5'' . 30805 1 142 . 1 . 1 15 15 DG H8 H 1 7.670 0.001 . 1 . . 68 . A 18 DG H8 . 30805 1 143 . 1 . 1 16 16 DT H1' H 1 6.532 . . 1 . . 192 . A 19 DT H1' . 30805 1 144 . 1 . 1 16 16 DT H2' H 1 2.476 . . 1 . . 555 . A 19 DT H2' . 30805 1 145 . 1 . 1 16 16 DT H2'' H 1 2.666 . . 1 . . 556 . A 19 DT H2'' . 30805 1 146 . 1 . 1 16 16 DT H3' H 1 5.087 . . 1 . . 565 . A 19 DT H3' . 30805 1 147 . 1 . 1 16 16 DT H4' H 1 4.587 . . 1 . . 559 . A 19 DT H4' . 30805 1 148 . 1 . 1 16 16 DT H5' H 1 4.260 . . 2 . . 560 . A 19 DT H5' . 30805 1 149 . 1 . 1 16 16 DT H5'' H 1 4.347 . . 2 . . 561 . A 19 DT H5'' . 30805 1 150 . 1 . 1 16 16 DT H6 H 1 7.872 0.002 . 1 . . 176 . A 19 DT H6 . 30805 1 151 . 1 . 1 17 17 DG H1 H 1 11.156 0.002 . 1 . . 94 . A 20 DG H1 . 30805 1 152 . 1 . 1 17 17 DG H1' H 1 5.818 0.002 . 1 . . 44 . A 20 DG H1' . 30805 1 153 . 1 . 1 17 17 DG H2' H 1 2.268 0.001 . 1 . . 45 . A 20 DG H2' . 30805 1 154 . 1 . 1 17 17 DG H2'' H 1 2.732 0.0 . 1 . . 46 . A 20 DG H2'' . 30805 1 155 . 1 . 1 17 17 DG H3' H 1 5.038 0.0 . 1 . . 597 . A 20 DG H3' . 30805 1 156 . 1 . 1 17 17 DG H4' H 1 4.414 . . 1 . . 596 . A 20 DG H4' . 30805 1 157 . 1 . 1 17 17 DG H5' H 1 4.263 . . 2 . . 594 . A 20 DG H5' . 30805 1 158 . 1 . 1 17 17 DG H5'' H 1 4.316 . . 2 . . 595 . A 20 DG H5'' . 30805 1 159 . 1 . 1 17 17 DG H8 H 1 7.781 0.001 . 1 . . 47 . A 20 DG H8 . 30805 1 160 . 1 . 1 18 18 DG H1 H 1 11.225 0.002 . 1 . . 88 . A 21 DG H1 . 30805 1 161 . 1 . 1 18 18 DG H1' H 1 6.018 0.003 . 1 . . 27 . A 21 DG H1' . 30805 1 162 . 1 . 1 18 18 DG H2' H 1 2.641 . . 1 . . 203 . A 21 DG H2' . 30805 1 163 . 1 . 1 18 18 DG H2'' H 1 2.731 . . 1 . . 202 . A 21 DG H2'' . 30805 1 164 . 1 . 1 18 18 DG H3' H 1 5.078 . . 1 . . 598 . A 21 DG H3' . 30805 1 165 . 1 . 1 18 18 DG H4' H 1 4.535 . . 1 . . 599 . A 21 DG H4' . 30805 1 166 . 1 . 1 18 18 DG H5' H 1 4.181 . . 2 . . 600 . A 21 DG H5' . 30805 1 167 . 1 . 1 18 18 DG H5'' H 1 4.266 . . 2 . . 601 . A 21 DG H5'' . 30805 1 168 . 1 . 1 18 18 DG H8 H 1 7.851 0.001 . 1 . . 48 . A 21 DG H8 . 30805 1 169 . 1 . 1 19 19 DG H1 H 1 10.910 0.002 . 1 . . 91 . A 22 DG H1 . 30805 1 170 . 1 . 1 19 19 DG H1' H 1 6.218 0.002 . 1 . . 7 . A 22 DG H1' . 30805 1 171 . 1 . 1 19 19 DG H2' H 1 2.556 0.003 . 1 . . 6 . A 22 DG H2' . 30805 1 172 . 1 . 1 19 19 DG H2'' H 1 2.686 0.001 . 1 . . 8 . A 22 DG H2'' . 30805 1 173 . 1 . 1 19 19 DG H3' H 1 5.026 0.002 . 1 . . 82 . A 22 DG H3' . 30805 1 174 . 1 . 1 19 19 DG H4' H 1 4.530 . . 1 . . 604 . A 22 DG H4' . 30805 1 175 . 1 . 1 19 19 DG H5' H 1 4.305 . . 2 . . 602 . A 22 DG H5' . 30805 1 176 . 1 . 1 19 19 DG H5'' H 1 4.234 . . 2 . . 603 . A 22 DG H5'' . 30805 1 177 . 1 . 1 19 19 DG H8 H 1 7.665 0.001 . 1 . . 14 . A 22 DG H8 . 30805 1 178 . 1 . 1 20 20 DT H1' H 1 5.936 0.018 . 1 . . 10 . A 23 DT H1' . 30805 1 179 . 1 . 1 20 20 DT H2' H 1 1.890 0.001 . 1 . . 11 . A 23 DT H2' . 30805 1 180 . 1 . 1 20 20 DT H2'' H 1 2.166 0.002 . 1 . . 12 . A 23 DT H2'' . 30805 1 181 . 1 . 1 20 20 DT H3' H 1 4.801 0.003 . 1 . . 83 . A 23 DT H3' . 30805 1 182 . 1 . 1 20 20 DT H4' H 1 4.232 0.002 . 1 . . 525 . A 23 DT H4' . 30805 1 183 . 1 . 1 20 20 DT H5' H 1 4.178 . . 2 . . 605 . A 23 DT H5' . 30805 1 184 . 1 . 1 20 20 DT H5'' H 1 4.107 . . 2 . . 606 . A 23 DT H5'' . 30805 1 185 . 1 . 1 20 20 DT H6 H 1 7.347 0.003 . 1 . . 9 . A 23 DT H6 . 30805 1 186 . 1 . 1 20 20 DT H71 H 1 1.780 0.002 . 1 . . 13 . A 23 DT H71 . 30805 1 187 . 1 . 1 20 20 DT H72 H 1 1.780 0.002 . 1 . . 13 . A 23 DT H72 . 30805 1 188 . 1 . 1 20 20 DT H73 H 1 1.780 0.002 . 1 . . 13 . A 23 DT H73 . 30805 1 189 . 1 . 1 21 21 DA H1' H 1 5.784 0.002 . 1 . . 37 . A 24 DA H1' . 30805 1 190 . 1 . 1 21 21 DA H2 H 1 7.554 0.002 . 1 . . 397 . A 24 DA H2 . 30805 1 191 . 1 . 1 21 21 DA H2' H 1 2.305 0.003 . 1 . . 39 . A 24 DA H2' . 30805 1 192 . 1 . 1 21 21 DA H2'' H 1 2.423 0.002 . 1 . . 38 . A 24 DA H2'' . 30805 1 193 . 1 . 1 21 21 DA H3' H 1 4.778 0.002 . 1 . . 400 . A 24 DA H3' . 30805 1 194 . 1 . 1 21 21 DA H4' H 1 4.056 0.0 . 1 . . 404 . A 24 DA H4' . 30805 1 195 . 1 . 1 21 21 DA H5' H 1 3.837 . . 2 . . 607 . A 24 DA H5' . 30805 1 196 . 1 . 1 21 21 DA H5'' H 1 3.931 . . 2 . . 608 . A 24 DA H5'' . 30805 1 197 . 1 . 1 21 21 DA H8 H 1 8.002 0.002 . 1 . . 36 . A 24 DA H8 . 30805 1 198 . 1 . 1 22 22 DA H1' H 1 5.979 0.001 . 1 . . 41 . A 25 DA H1' . 30805 1 199 . 1 . 1 22 22 DA H2' H 1 2.470 0.001 . 1 . . 43 . A 25 DA H2' . 30805 1 200 . 1 . 1 22 22 DA H2'' H 1 2.279 0.003 . 1 . . 42 . A 25 DA H2'' . 30805 1 201 . 1 . 1 22 22 DA H3' H 1 4.555 . . 1 . . 401 . A 25 DA H3' . 30805 1 202 . 1 . 1 22 22 DA H4' H 1 3.961 . . 1 . . 609 . A 25 DA H4' . 30805 1 203 . 1 . 1 22 22 DA H5' H 1 3.926 . . 2 . . 610 . A 25 DA H5' . 30805 1 204 . 1 . 1 22 22 DA H5'' H 1 3.900 . . 2 . . 611 . A 25 DA H5'' . 30805 1 205 . 1 . 1 22 22 DA H8 H 1 8.058 0.002 . 1 . . 40 . A 25 DA H8 . 30805 1 206 . 2 . 2 1 1 WAM H3 H 1 7.924 0.002 . 1 . . 189 . A 101 WAM H3 . 30805 1 207 . 2 . 2 1 1 WAM H5 H 1 7.895 0.004 . 1 . . 195 . A 101 WAM H5 . 30805 1 208 . 2 . 2 1 1 WAM H6 H 1 7.503 0.003 . 1 . . 194 . A 101 WAM H6 . 30805 1 209 . 2 . 2 1 1 WAM H7 H 1 7.650 0.001 . 1 . . 193 . A 101 WAM H7 . 30805 1 210 . 2 . 2 1 1 WAM H8 H 1 7.769 0.004 . 1 . . 188 . A 101 WAM H8 . 30805 1 211 . 2 . 2 1 1 WAM H9 H 1 6.905 0.005 . 1 . . 103 . A 101 WAM H9 . 30805 1 212 . 2 . 2 1 1 WAM H10 H 1 7.373 0.002 . 1 . . 190 . A 101 WAM H10 . 30805 1 213 . 2 . 2 1 1 WAM H12 H 1 6.691 0.004 . 1 . . 101 . A 101 WAM H12 . 30805 1 214 . 2 . 2 1 1 WAM H131 H 1 3.573 0.003 . 1 . . 102 . A 101 WAM H131 . 30805 1 215 . 2 . 2 1 1 WAM H132 H 1 3.573 0.003 . 1 . . 102 . A 101 WAM H132 . 30805 1 216 . 2 . 2 1 1 WAM H133 H 1 3.573 0.003 . 1 . . 102 . A 101 WAM H133 . 30805 1 217 . 2 . 2 1 1 WAM H15 H 1 6.448 0.003 . 1 . . 186 . A 101 WAM H15 . 30805 1 218 . 2 . 2 1 1 WAM H16 H 1 6.687 0.003 . 1 . . 187 . A 101 WAM H16 . 30805 1 219 . 2 . 2 1 1 WAM HM11 H 1 4.072 0.002 . 1 . . 104 . A 101 WAM HM11 . 30805 1 220 . 2 . 2 1 1 WAM HM12 H 1 4.072 0.002 . 1 . . 104 . A 101 WAM HM12 . 30805 1 221 . 2 . 2 1 1 WAM HM13 H 1 4.072 0.002 . 1 . . 104 . A 101 WAM HM13 . 30805 1 stop_ save_