data_31154 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31154 _Entry.Title ; NMR solution structure of the 1:1 complex of a platinum(II) compound bound to Myc1234 G-quadruplex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-03-26 _Entry.Accession_date 2024-03-26 _Entry.Last_release_date 2025-05-02 _Entry.Original_release_date 2025-05-02 _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 W. Liu W. . . . 31154 2 Z. Mao Z. W. . . 31154 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 31154 G-quadruplex . 31154 'ligand binding' . 31154 'ligand-DNA complex' . 31154 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31154 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 193 31154 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2025-05-07 . original BMRB . 31154 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9B6Z 'BMRB Entry Tracking System' 31154 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31154 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 39077944 _Citation.DOI 10.1093/nar/gkae649 _Citation.Full_citation . _Citation.Title ; Solution structures and effects of a platinum compound successively bound MYC G-quadruplex. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full . _Citation.Journal_volume 52 _Citation.Journal_issue . _Citation.Journal_ASTM NARHAD _Citation.Journal_ISSN 1362-4962 _Citation.Journal_CSD 0389 _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 9397 _Citation.Page_last 9406 _Citation.Year 2024 _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 W. Liu W. . . . 31154 1 2 B. Zhu B. C. . . 31154 1 3 L. Liu L. Y. . . 31154 1 4 X. Xia X. Y. . . 31154 1 5 J. Jang J. . . . 31154 1 6 J. Dickerhoff J. . . . 31154 1 7 D. Yang D. . . . 31154 1 8 Z. Mao Z. W. . . 31154 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31154 _Assembly.ID 1 _Assembly.Name 'Myc1234 G4' _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 . . . . . . 31154 1 2 unit_2 2 $entity_2 B A no . . . . . . 31154 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31154 _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 ; TAGGGAGGGTAGGGAGGGT ; _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 19 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6070.918 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . DT . 31154 1 2 . DA . 31154 1 3 . DG . 31154 1 4 . DG . 31154 1 5 . DG . 31154 1 6 . DA . 31154 1 7 . DG . 31154 1 8 . DG . 31154 1 9 . DG . 31154 1 10 . DT . 31154 1 11 . DA . 31154 1 12 . DG . 31154 1 13 . DG . 31154 1 14 . DG . 31154 1 15 . DA . 31154 1 16 . DG . 31154 1 17 . DG . 31154 1 18 . DG . 31154 1 19 . DT . 31154 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 31154 1 . DA 2 2 31154 1 . DG 3 3 31154 1 . DG 4 4 31154 1 . DG 5 5 31154 1 . DA 6 6 31154 1 . DG 7 7 31154 1 . DG 8 8 31154 1 . DG 9 9 31154 1 . DT 10 10 31154 1 . DA 11 11 31154 1 . DG 12 12 31154 1 . DG 13 13 31154 1 . DG 14 14 31154 1 . DA 15 15 31154 1 . DG 16 16 31154 1 . DG 17 17 31154 1 . DG 18 18 31154 1 . DT 19 19 31154 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 31154 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _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 H9C _Entity.Nonpolymer_comp_label $chem_comp_H9C _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method syn _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 555.489 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 H9C . 31154 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 31154 _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 . . . . . . . . . . . . . 31154 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 31154 _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 . 'recombinant technology' 'Homo sapiens' human . 9606 Homo sapiens . . . . . . . . . . 31154 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_H9C _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_H9C _Chem_comp.Entry_ID 31154 _Chem_comp.ID H9C _Chem_comp.Provenance . _Chem_comp.Name Bis(1,10-phenanthroline)platinum(II) _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code H9C _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge . _Chem_comp.Paramagnetic . _Chem_comp.Aromatic . _Chem_comp.Formula 'C24 H16 N4 Pt' _Chem_comp.Formula_weight 555.489 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N1 . N1 . . N . . N . . . . . yes . . . . . . . . . . . . . . 110 . 31154 H9C C1 . C1 . . C . . N . . . . . yes . . . . . . . . . . . . . . 111 . 31154 H9C C2 . C2 . . C . . N . . . . . yes . . . . . . . . . . . . . . 112 . 31154 H9C C3 . C3 . . C . . N . . . . . yes . . . . . . . . . . . . . . 113 . 31154 H9C C4 . C4 . . C . . N . . . . . yes . . . . . . . . . . . . . . 114 . 31154 H9C C5 . C5 . . C . . N . . . . . yes . . . . . . . . . . . . . . 115 . 31154 H9C C6 . C6 . . C . . N . . . . . yes . . . . . . . . . . . . . . 116 . 31154 H9C C7 . C7 . . C . . N . . . . . yes . . . . . . . . . . . . . . 117 . 31154 H9C C8 . C8 . . C . . N . . . . . yes . . . . . . . . . . . . . . 118 . 31154 H9C C9 . C9 . . C . . N . . . . . yes . . . . . . . . . . . . . . 119 . 31154 H9C C10 . C10 . . C . . N . . . . . yes . . . . . . . . . . . . . . 120 . 31154 H9C N2 . N2 . . N . . N . . . . . yes . . . . . . . . . . . . . . 121 . 31154 H9C C11 . C11 . . C . . N . . . . . yes . . . . . . . . . . . . . . 122 . 31154 H9C C12 . C12 . . C . . N . . . . . yes . . . . . . . . . . . . . . 123 . 31154 H9C N3 . N3 . . N . . N . . . . . yes . . . . . . . . . . . . . . 124 . 31154 H9C C13 . C13 . . C . . N . . . . . yes . . . . . . . . . . . . . . 125 . 31154 H9C C14 . C14 . . C . . N . . . . . yes . . . . . . . . . . . . . . 126 . 31154 H9C C15 . C15 . . C . . N . . . . . yes . . . . . . . . . . . . . . 127 . 31154 H9C C16 . C16 . . C . . N . . . . . yes . . . . . . . . . . . . . . 128 . 31154 H9C C17 . C17 . . C . . N . . . . . yes . . . . . . . . . . . . . . 129 . 31154 H9C C18 . C18 . . C . . N . . . . . yes . . . . . . . . . . . . . . 130 . 31154 H9C C19 . C19 . . C . . N . . . . . yes . . . . . . . . . . . . . . 131 . 31154 H9C C20 . C20 . . C . . N . . . . . yes . . . . . . . . . . . . . . 132 . 31154 H9C C21 . C21 . . C . . N . . . . . yes . . . . . . . . . . . . . . 133 . 31154 H9C C22 . C22 . . C . . N . . . . . yes . . . . . . . . . . . . . . 134 . 31154 H9C N4 . N4 . . N . . N . . . . . yes . . . . . . . . . . . . . . 135 . 31154 H9C C23 . C23 . . C . . N . . . . . yes . . . . . . . . . . . . . . 136 . 31154 H9C C24 . C24 . . C . . N . . . . . yes . . . . . . . . . . . . . . 137 . 31154 H9C PT . PT . . PT . . N . . . . . no . . . . . . . . . . . . . . 138 . 31154 H9C H1 . H1 . . H . . N . . . . . no . . . . . . . . . . . . . . 139 . 31154 H9C H2 . H2 . . H . . N . . . . . no . . . . . . . . . . . . . . 140 . 31154 H9C H3 . H3 . . H . . N . . . . . no . . . . . . . . . . . . . . 141 . 31154 H9C H5 . H5 . . H . . N . . . . . no . . . . . . . . . . . . . . 142 . 31154 H9C H6 . H6 . . H . . N . . . . . no . . . . . . . . . . . . . . 143 . 31154 H9C H8 . H8 . . H . . N . . . . . no . . . . . . . . . . . . . . 144 . 31154 H9C H9 . H9 . . H . . N . . . . . no . . . . . . . . . . . . . . 145 . 31154 H9C H10 . H10 . . H . . N . . . . . no . . . . . . . . . . . . . . 146 . 31154 H9C H13 . H13 . . H . . N . . . . . no . . . . . . . . . . . . . . 147 . 31154 H9C H14 . H14 . . H . . N . . . . . no . . . . . . . . . . . . . . 148 . 31154 H9C H15 . H15 . . H . . N . . . . . no . . . . . . . . . . . . . . 149 . 31154 H9C H17 . H17 . . H . . N . . . . . no . . . . . . . . . . . . . . 150 . 31154 H9C H18 . H18 . . H . . N . . . . . no . . . . . . . . . . . . . . 151 . 31154 H9C H20 . H20 . . H . . N . . . . . no . . . . . . . . . . . . . . 152 . 31154 H9C H21 . H21 . . H . . N . . . . . no . . . . . . . . . . . . . . 153 . 31154 H9C H22 . H22 . . H . . N . . . . . no . . . . . . . . . . . . . . 154 . 31154 H9C 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 C2 C3 yes N 115 . 31154 H9C 2 . SING C2 C1 yes N 116 . 31154 H9C 3 . SING C3 C4 yes N 117 . 31154 H9C 4 . SING C14 C13 yes N 118 . 31154 H9C 5 . DOUB C14 C15 yes N 119 . 31154 H9C 6 . DOUB C1 N1 yes N 120 . 31154 H9C 7 . DOUB C13 N3 yes N 121 . 31154 H9C 8 . SING C15 C16 yes N 122 . 31154 H9C 9 . SING C4 C5 yes N 123 . 31154 H9C 10 . DOUB C4 C12 yes N 124 . 31154 H9C 11 . SING N1 C12 yes N 125 . 31154 H9C 12 . SING N1 PT no N 126 . 31154 H9C 13 . DOUB C5 C6 yes N 127 . 31154 H9C 14 . SING N3 C24 yes N 128 . 31154 H9C 15 . SING N3 PT no N 129 . 31154 H9C 16 . DOUB C16 C24 yes N 130 . 31154 H9C 17 . SING C16 C17 yes N 131 . 31154 H9C 18 . SING C12 C11 yes N 132 . 31154 H9C 19 . SING C24 C23 yes N 133 . 31154 H9C 20 . DOUB C17 C18 yes N 134 . 31154 H9C 21 . SING PT N2 no N 135 . 31154 H9C 22 . SING PT N4 no N 136 . 31154 H9C 23 . SING C6 C7 yes N 137 . 31154 H9C 24 . DOUB C11 C7 yes N 138 . 31154 H9C 25 . SING C11 N2 yes N 139 . 31154 H9C 26 . DOUB C23 N4 yes N 140 . 31154 H9C 27 . SING C23 C19 yes N 141 . 31154 H9C 28 . SING C7 C8 yes N 142 . 31154 H9C 29 . DOUB N2 C10 yes N 143 . 31154 H9C 30 . SING C18 C19 yes N 144 . 31154 H9C 31 . SING N4 C22 yes N 145 . 31154 H9C 32 . DOUB C19 C20 yes N 146 . 31154 H9C 33 . DOUB C8 C9 yes N 147 . 31154 H9C 34 . SING C10 C9 yes N 148 . 31154 H9C 35 . DOUB C22 C21 yes N 149 . 31154 H9C 36 . SING C20 C21 yes N 150 . 31154 H9C 37 . SING C1 H1 no N 151 . 31154 H9C 38 . SING C2 H2 no N 152 . 31154 H9C 39 . SING C3 H3 no N 153 . 31154 H9C 40 . SING C5 H5 no N 154 . 31154 H9C 41 . SING C6 H6 no N 155 . 31154 H9C 42 . SING C8 H8 no N 156 . 31154 H9C 43 . SING C9 H9 no N 157 . 31154 H9C 44 . SING C10 H10 no N 158 . 31154 H9C 45 . SING C13 H13 no N 159 . 31154 H9C 46 . SING C14 H14 no N 160 . 31154 H9C 47 . SING C15 H15 no N 161 . 31154 H9C 48 . SING C17 H17 no N 162 . 31154 H9C 49 . SING C18 H18 no N 163 . 31154 H9C 50 . SING C20 H20 no N 164 . 31154 H9C 51 . SING C21 H21 no N 165 . 31154 H9C 52 . SING C22 H22 no N 166 . 31154 H9C stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31154 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '800 uM Myc1234 G4, 800 uM Pt-phen, 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 'Myc1234 G4' 'natural abundance' 1 $assembly 1 $entity_1 . . 800 . . uM . . . . 31154 1 2 Pt-phen 'natural abundance' . . . . . . 800 . . uM . . . . 31154 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 31154 _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 31154 1 pH 7 . pH 31154 1 pressure 1 . atm 31154 1 temperature 298 . K 31154 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31154 _Software.ID 1 _Software.Type . _Software.Name Sparky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 31154 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 31154 1 'peak picking' . 31154 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31154 _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 'X-PLOR NIH' . . 31154 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 31154 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31154 _Software.ID 3 _Software.Type . _Software.Name 'Discovery Studio' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Discovery . . 31154 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 31154 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 31154 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 31154 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AVANCE . 600 . . . 31154 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 31154 _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 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31154 1 2 '2D TOCSY' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31154 1 3 '2D COSY' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31154 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 31154 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . 31154 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 31154 _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' . . . 31154 1 2 '2D TOCSY' . . . 31154 1 3 '2D COSY' . . . 31154 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 5.665 . . . . . . . A 1 DT H1' . 31154 1 2 . 1 . 1 1 1 DT H2' H 1 1.634 . . . . . . . A 1 DT H2' . 31154 1 3 . 1 . 1 1 1 DT H2'' H 1 1.508 . . . . . . . A 1 DT H2'' . 31154 1 4 . 1 . 1 1 1 DT H3' H 1 4.377 . . . . . . . A 1 DT H3' . 31154 1 5 . 1 . 1 1 1 DT H4' H 1 3.838 . . . . . . . A 1 DT H4' . 31154 1 6 . 1 . 1 1 1 DT H5' H 1 3.391 . . . . . . . A 1 DT H5' . 31154 1 7 . 1 . 1 1 1 DT H5'' H 1 3.391 . . . . . . . A 1 DT H5'' . 31154 1 8 . 1 . 1 1 1 DT H6 H 1 7.034 . . . . . . . A 1 DT H6 . 31154 1 9 . 1 . 1 1 1 DT H71 H 1 1.465 . . . . . . . A 1 DT H71 . 31154 1 10 . 1 . 1 1 1 DT H72 H 1 1.465 . . . . . . . A 1 DT H72 . 31154 1 11 . 1 . 1 1 1 DT H73 H 1 1.465 . . . . . . . A 1 DT H73 . 31154 1 12 . 1 . 1 2 2 DA H1' H 1 5.721 . . . . . . . A 2 DA H1' . 31154 1 13 . 1 . 1 2 2 DA H2 H 1 7.718 . . . . . . . A 2 DA H2 . 31154 1 14 . 1 . 1 2 2 DA H2' H 1 2.087 . . . . . . . A 2 DA H2' . 31154 1 15 . 1 . 1 2 2 DA H2'' H 1 2.238 . . . . . . . A 2 DA H2'' . 31154 1 16 . 1 . 1 2 2 DA H3' H 1 4.618 . . . . . . . A 2 DA H3' . 31154 1 17 . 1 . 1 2 2 DA H4' H 1 3.902 . . . . . . . A 2 DA H4' . 31154 1 18 . 1 . 1 2 2 DA H5' H 1 3.603 . . . . . . . A 2 DA H5' . 31154 1 19 . 1 . 1 2 2 DA H5'' H 1 3.403 . . . . . . . A 2 DA H5'' . 31154 1 20 . 1 . 1 2 2 DA H8 H 1 7.860 . . . . . . . A 2 DA H8 . 31154 1 21 . 1 . 1 3 3 DG H1 H 1 11.81 . . . . . . . A 3 DG H1 . 31154 1 22 . 1 . 1 3 3 DG H1' H 1 5.880 . . . . . . . A 3 DG H1' . 31154 1 23 . 1 . 1 3 3 DG H2' H 1 2.752 . . . . . . . A 3 DG H2' . 31154 1 24 . 1 . 1 3 3 DG H2'' H 1 3.943 . . . . . . . A 3 DG H2'' . 31154 1 25 . 1 . 1 3 3 DG H3' H 1 4.803 . . . . . . . A 3 DG H3' . 31154 1 26 . 1 . 1 3 3 DG H4' H 1 4.321 . . . . . . . A 3 DG H4' . 31154 1 27 . 1 . 1 3 3 DG H5' H 1 4.183 . . . . . . . A 3 DG H5' . 31154 1 28 . 1 . 1 3 3 DG H5'' H 1 4.236 . . . . . . . A 3 DG H5'' . 31154 1 29 . 1 . 1 3 3 DG H8 H 1 8.178 . . . . . . . A 3 DG H8 . 31154 1 30 . 1 . 1 4 4 DG H1 H 1 11.03 . . . . . . . A 4 DG H1 . 31154 1 31 . 1 . 1 4 4 DG H1' H 1 6.045 . . . . . . . A 4 DG H1' . 31154 1 32 . 1 . 1 4 4 DG H2' H 1 2.839 . . . . . . . A 4 DG H2' . 31154 1 33 . 1 . 1 4 4 DG H2'' H 1 2.622 . . . . . . . A 4 DG H2'' . 31154 1 34 . 1 . 1 4 4 DG H3' H 1 5.066 . . . . . . . A 4 DG H3' . 31154 1 35 . 1 . 1 4 4 DG H4' H 1 4.484 . . . . . . . A 4 DG H4' . 31154 1 36 . 1 . 1 4 4 DG H5' H 1 4.215 . . . . . . . A 4 DG H5' . 31154 1 37 . 1 . 1 4 4 DG H5'' H 1 4.168 . . . . . . . A 4 DG H5'' . 31154 1 38 . 1 . 1 4 4 DG H8 H 1 7.525 . . . . . . . A 4 DG H8 . 31154 1 39 . 1 . 1 5 5 DG H1 H 1 10.39 . . . . . . . A 5 DG H1 . 31154 1 40 . 1 . 1 5 5 DG H1' H 1 6.470 . . . . . . . A 5 DG H1' . 31154 1 41 . 1 . 1 5 5 DG H2' H 1 2.773 . . . . . . . A 5 DG H2' . 31154 1 42 . 1 . 1 5 5 DG H2'' H 1 2.834 . . . . . . . A 5 DG H2'' . 31154 1 43 . 1 . 1 5 5 DG H3' H 1 5.116 . . . . . . . A 5 DG H3' . 31154 1 44 . 1 . 1 5 5 DG H4' H 1 4.572 . . . . . . . A 5 DG H4' . 31154 1 45 . 1 . 1 5 5 DG H5' H 1 4.105 . . . . . . . A 5 DG H5' . 31154 1 46 . 1 . 1 5 5 DG H5'' H 1 4.105 . . . . . . . A 5 DG H5'' . 31154 1 47 . 1 . 1 5 5 DG H8 H 1 7.711 . . . . . . . A 5 DG H8 . 31154 1 48 . 1 . 1 6 6 DA H1' H 1 6.601 . . . . . . . A 6 DA H1' . 31154 1 49 . 1 . 1 6 6 DA H2 H 1 8.210 . . . . . . . A 6 DA H2 . 31154 1 50 . 1 . 1 6 6 DA H2' H 1 3.023 . . . . . . . A 6 DA H2' . 31154 1 51 . 1 . 1 6 6 DA H2'' H 1 2.846 . . . . . . . A 6 DA H2'' . 31154 1 52 . 1 . 1 6 6 DA H3' H 1 5.144 . . . . . . . A 6 DA H3' . 31154 1 53 . 1 . 1 6 6 DA H4' H 1 4.610 . . . . . . . A 6 DA H4' . 31154 1 54 . 1 . 1 6 6 DA H5' H 1 4.219 . . . . . . . A 6 DA H5' . 31154 1 55 . 1 . 1 6 6 DA H5'' H 1 4.124 . . . . . . . A 6 DA H5'' . 31154 1 56 . 1 . 1 6 6 DA H8 H 1 8.453 . . . . . . . A 6 DA H8 . 31154 1 57 . 1 . 1 7 7 DG H1 H 1 11.51 . . . . . . . A 7 DG H1 . 31154 1 58 . 1 . 1 7 7 DG H1' H 1 6.090 . . . . . . . A 7 DG H1' . 31154 1 59 . 1 . 1 7 7 DG H2' H 1 2.559 . . . . . . . A 7 DG H2' . 31154 1 60 . 1 . 1 7 7 DG H2'' H 1 2.559 . . . . . . . A 7 DG H2'' . 31154 1 61 . 1 . 1 7 7 DG H3' H 1 5.047 . . . . . . . A 7 DG H3' . 31154 1 62 . 1 . 1 7 7 DG H4' H 1 4.406 . . . . . . . A 7 DG H4' . 31154 1 63 . 1 . 1 7 7 DG H5' H 1 4.226 . . . . . . . A 7 DG H5' . 31154 1 64 . 1 . 1 7 7 DG H5'' H 1 4.068 . . . . . . . A 7 DG H5'' . 31154 1 65 . 1 . 1 7 7 DG H8 H 1 7.849 . . . . . . . A 7 DG H8 . 31154 1 66 . 1 . 1 8 8 DG H1 H 1 11.24 . . . . . . . A 8 DG H1 . 31154 1 67 . 1 . 1 8 8 DG H1' H 1 5.955 . . . . . . . A 8 DG H1' . 31154 1 68 . 1 . 1 8 8 DG H2' H 1 2.026 . . . . . . . A 8 DG H2' . 31154 1 69 . 1 . 1 8 8 DG H2'' H 1 2.338 . . . . . . . A 8 DG H2'' . 31154 1 70 . 1 . 1 8 8 DG H3' H 1 4.909 . . . . . . . A 8 DG H3' . 31154 1 71 . 1 . 1 8 8 DG H4' H 1 4.483 . . . . . . . A 8 DG H4' . 31154 1 72 . 1 . 1 8 8 DG H5' H 1 4.022 . . . . . . . A 8 DG H5' . 31154 1 73 . 1 . 1 8 8 DG H5'' H 1 4.115 . . . . . . . A 8 DG H5'' . 31154 1 74 . 1 . 1 8 8 DG H8 H 1 7.756 . . . . . . . A 8 DG H8 . 31154 1 75 . 1 . 1 9 9 DG H1 H 1 10.51 . . . . . . . A 9 DG H1 . 31154 1 76 . 1 . 1 9 9 DG H1' H 1 6.052 . . . . . . . A 9 DG H1' . 31154 1 77 . 1 . 1 9 9 DG H2' H 1 2.745 . . . . . . . A 9 DG H2' . 31154 1 78 . 1 . 1 9 9 DG H2'' H 1 2.692 . . . . . . . A 9 DG H2'' . 31154 1 79 . 1 . 1 9 9 DG H3' H 1 4.976 . . . . . . . A 9 DG H3' . 31154 1 80 . 1 . 1 9 9 DG H4' H 1 4.387 . . . . . . . A 9 DG H4' . 31154 1 81 . 1 . 1 9 9 DG H5' H 1 4.059 . . . . . . . A 9 DG H5' . 31154 1 82 . 1 . 1 9 9 DG H5'' H 1 4.134 . . . . . . . A 9 DG H5'' . 31154 1 83 . 1 . 1 9 9 DG H8 H 1 7.698 . . . . . . . A 9 DG H8 . 31154 1 84 . 1 . 1 10 10 DT H1' H 1 6.045 . . . . . . . A 10 DT H1' . 31154 1 85 . 1 . 1 10 10 DT H2' H 1 2.879 . . . . . . . A 10 DT H2' . 31154 1 86 . 1 . 1 10 10 DT H2'' H 1 2.636 . . . . . . . A 10 DT H2'' . 31154 1 87 . 1 . 1 10 10 DT H3' H 1 5.100 . . . . . . . A 10 DT H3' . 31154 1 88 . 1 . 1 10 10 DT H4' H 1 4.502 . . . . . . . A 10 DT H4' . 31154 1 89 . 1 . 1 10 10 DT H5' H 1 4.228 . . . . . . . A 10 DT H5' . 31154 1 90 . 1 . 1 10 10 DT H5'' H 1 4.228 . . . . . . . A 10 DT H5'' . 31154 1 91 . 1 . 1 10 10 DT H6 H 1 7.371 . . . . . . . A 10 DT H6 . 31154 1 92 . 1 . 1 10 10 DT H71 H 1 1.805 . . . . . . . A 10 DT H71 . 31154 1 93 . 1 . 1 10 10 DT H72 H 1 1.805 . . . . . . . A 10 DT H72 . 31154 1 94 . 1 . 1 10 10 DT H73 H 1 1.805 . . . . . . . A 10 DT H73 . 31154 1 95 . 1 . 1 11 11 DA H1' H 1 6.431 . . . . . . . A 11 DA H1' . 31154 1 96 . 1 . 1 11 11 DA H2 H 1 8.883 . . . . . . . A 11 DA H2 . 31154 1 97 . 1 . 1 11 11 DA H2' H 1 2.918 . . . . . . . A 11 DA H2' . 31154 1 98 . 1 . 1 11 11 DA H2'' H 1 2.918 . . . . . . . A 11 DA H2'' . 31154 1 99 . 1 . 1 11 11 DA H3' H 1 5.133 . . . . . . . A 11 DA H3' . 31154 1 100 . 1 . 1 11 11 DA H4' H 1 4.427 . . . . . . . A 11 DA H4' . 31154 1 101 . 1 . 1 11 11 DA H5' H 1 4.288 . . . . . . . A 11 DA H5' . 31154 1 102 . 1 . 1 11 11 DA H5'' H 1 4.255 . . . . . . . A 11 DA H5'' . 31154 1 103 . 1 . 1 11 11 DA H8 H 1 7.904 . . . . . . . A 11 DA H8 . 31154 1 104 . 1 . 1 12 12 DG H1 H 1 10.32 . . . . . . . A 12 DG H1 . 31154 1 105 . 1 . 1 12 12 DG H1' H 1 6.342 . . . . . . . A 12 DG H1' . 31154 1 106 . 1 . 1 12 12 DG H2' H 1 2.602 . . . . . . . A 12 DG H2' . 31154 1 107 . 1 . 1 12 12 DG H2'' H 1 2.706 . . . . . . . A 12 DG H2'' . 31154 1 108 . 1 . 1 12 12 DG H3' H 1 5.052 . . . . . . . A 12 DG H3' . 31154 1 109 . 1 . 1 12 12 DG H4' H 1 4.449 . . . . . . . A 12 DG H4' . 31154 1 110 . 1 . 1 12 12 DG H5' H 1 4.245 . . . . . . . A 12 DG H5' . 31154 1 111 . 1 . 1 12 12 DG H5'' H 1 4.194 . . . . . . . A 12 DG H5'' . 31154 1 112 . 1 . 1 12 12 DG H8 H 1 7.601 . . . . . . . A 12 DG H8 . 31154 1 113 . 1 . 1 13 13 DG H1 H 1 10.98 . . . . . . . A 13 DG H1 . 31154 1 114 . 1 . 1 13 13 DG H1' H 1 6.198 . . . . . . . A 13 DG H1' . 31154 1 115 . 1 . 1 13 13 DG H2' H 1 2.256 . . . . . . . A 13 DG H2' . 31154 1 116 . 1 . 1 13 13 DG H2'' H 1 2.577 . . . . . . . A 13 DG H2'' . 31154 1 117 . 1 . 1 13 13 DG H3' H 1 5.073 . . . . . . . A 13 DG H3' . 31154 1 118 . 1 . 1 13 13 DG H4' H 1 3.512 . . . . . . . A 13 DG H4' . 31154 1 119 . 1 . 1 13 13 DG H5' H 1 4.214 . . . . . . . A 13 DG H5' . 31154 1 120 . 1 . 1 13 13 DG H5'' H 1 4.214 . . . . . . . A 13 DG H5'' . 31154 1 121 . 1 . 1 13 13 DG H8 H 1 6.506 . . . . . . . A 13 DG H8 . 31154 1 122 . 1 . 1 14 14 DG H1 H 1 11.53 . . . . . . . A 14 DG H1 . 31154 1 123 . 1 . 1 14 14 DG H1' H 1 5.869 . . . . . . . A 14 DG H1' . 31154 1 124 . 1 . 1 14 14 DG H2' H 1 1.964 . . . . . . . A 14 DG H2' . 31154 1 125 . 1 . 1 14 14 DG H2'' H 1 2.448 . . . . . . . A 14 DG H2'' . 31154 1 126 . 1 . 1 14 14 DG H3' H 1 4.894 . . . . . . . A 14 DG H3' . 31154 1 127 . 1 . 1 14 14 DG H4' H 1 3.435 . . . . . . . A 14 DG H4' . 31154 1 128 . 1 . 1 14 14 DG H5' H 1 4.023 . . . . . . . A 14 DG H5' . 31154 1 129 . 1 . 1 14 14 DG H5'' H 1 4.174 . . . . . . . A 14 DG H5'' . 31154 1 130 . 1 . 1 14 14 DG H8 H 1 8.008 . . . . . . . A 14 DG H8 . 31154 1 131 . 1 . 1 15 15 DA H1' H 1 6.327 . . . . . . . A 15 DA H1' . 31154 1 132 . 1 . 1 15 15 DA H2 H 1 8.165 . . . . . . . A 15 DA H2 . 31154 1 133 . 1 . 1 15 15 DA H2' H 1 2.706 . . . . . . . A 15 DA H2' . 31154 1 134 . 1 . 1 15 15 DA H2'' H 1 2.889 . . . . . . . A 15 DA H2'' . 31154 1 135 . 1 . 1 15 15 DA H3' H 1 5.015 . . . . . . . A 15 DA H3' . 31154 1 136 . 1 . 1 15 15 DA H4' H 1 4.386 . . . . . . . A 15 DA H4' . 31154 1 137 . 1 . 1 15 15 DA H5' H 1 4.203 . . . . . . . A 15 DA H5' . 31154 1 138 . 1 . 1 15 15 DA H5'' H 1 4.257 . . . . . . . A 15 DA H5'' . 31154 1 139 . 1 . 1 15 15 DA H8 H 1 8.383 . . . . . . . A 15 DA H8 . 31154 1 140 . 1 . 1 16 16 DG H1 H 1 11.10 . . . . . . . A 16 DG H1 . 31154 1 141 . 1 . 1 16 16 DG H1' H 1 6.254 . . . . . . . A 16 DG H1' . 31154 1 142 . 1 . 1 16 16 DG H2' H 1 2.363 . . . . . . . A 16 DG H2' . 31154 1 143 . 1 . 1 16 16 DG H2'' H 1 2.432 . . . . . . . A 16 DG H2'' . 31154 1 144 . 1 . 1 16 16 DG H3' H 1 5.111 . . . . . . . A 16 DG H3' . 31154 1 145 . 1 . 1 16 16 DG H4' H 1 4.492 . . . . . . . A 16 DG H4' . 31154 1 146 . 1 . 1 16 16 DG H5' H 1 4.104 . . . . . . . A 16 DG H5' . 31154 1 147 . 1 . 1 16 16 DG H5'' H 1 4.235 . . . . . . . A 16 DG H5'' . 31154 1 148 . 1 . 1 16 16 DG H8 H 1 7.833 . . . . . . . A 16 DG H8 . 31154 1 149 . 1 . 1 17 17 DG H1 H 1 11.11 . . . . . . . A 17 DG H1 . 31154 1 150 . 1 . 1 17 17 DG H1' H 1 5.927 . . . . . . . A 17 DG H1' . 31154 1 151 . 1 . 1 17 17 DG H2' H 1 2.238 . . . . . . . A 17 DG H2' . 31154 1 152 . 1 . 1 17 17 DG H2'' H 1 2.238 . . . . . . . A 17 DG H2'' . 31154 1 153 . 1 . 1 17 17 DG H3' H 1 5.118 . . . . . . . A 17 DG H3' . 31154 1 154 . 1 . 1 17 17 DG H4' H 1 4.372 . . . . . . . A 17 DG H4' . 31154 1 155 . 1 . 1 17 17 DG H5' H 1 4.088 . . . . . . . A 17 DG H5' . 31154 1 156 . 1 . 1 17 17 DG H5'' H 1 4.088 . . . . . . . A 17 DG H5'' . 31154 1 157 . 1 . 1 17 17 DG H8 H 1 7.808 . . . . . . . A 17 DG H8 . 31154 1 158 . 1 . 1 18 18 DG H1 H 1 10.49 . . . . . . . A 18 DG H1 . 31154 1 159 . 1 . 1 18 18 DG H1' H 1 6.473 . . . . . . . A 18 DG H1' . 31154 1 160 . 1 . 1 18 18 DG H2' H 1 2.661 . . . . . . . A 18 DG H2' . 31154 1 161 . 1 . 1 18 18 DG H2'' H 1 2.792 . . . . . . . A 18 DG H2'' . 31154 1 162 . 1 . 1 18 18 DG H3' H 1 5.033 . . . . . . . A 18 DG H3' . 31154 1 163 . 1 . 1 18 18 DG H4' H 1 4.394 . . . . . . . A 18 DG H4' . 31154 1 164 . 1 . 1 18 18 DG H5' H 1 4.184 . . . . . . . A 18 DG H5' . 31154 1 165 . 1 . 1 18 18 DG H5'' H 1 4.272 . . . . . . . A 18 DG H5'' . 31154 1 166 . 1 . 1 18 18 DG H8 H 1 7.709 . . . . . . . A 18 DG H8 . 31154 1 167 . 1 . 1 19 19 DT H1' H 1 6.257 . . . . . . . A 19 DT H1' . 31154 1 168 . 1 . 1 19 19 DT H2' H 1 2.245 . . . . . . . A 19 DT H2' . 31154 1 169 . 1 . 1 19 19 DT H2'' H 1 2.565 . . . . . . . A 19 DT H2'' . 31154 1 170 . 1 . 1 19 19 DT H3' H 1 4.927 . . . . . . . A 19 DT H3' . 31154 1 171 . 1 . 1 19 19 DT H4' H 1 4.382 . . . . . . . A 19 DT H4' . 31154 1 172 . 1 . 1 19 19 DT H5' H 1 4.102 . . . . . . . A 19 DT H5' . 31154 1 173 . 1 . 1 19 19 DT H5'' H 1 4.102 . . . . . . . A 19 DT H5'' . 31154 1 174 . 1 . 1 19 19 DT H6 H 1 7.562 . . . . . . . A 19 DT H6 . 31154 1 175 . 1 . 1 19 19 DT H71 H 1 1.206 . . . . . . . A 19 DT H71 . 31154 1 176 . 1 . 1 19 19 DT H72 H 1 1.206 . . . . . . . A 19 DT H72 . 31154 1 177 . 1 . 1 19 19 DT H73 H 1 1.206 . . . . . . . A 19 DT H73 . 31154 1 178 . 2 . 2 1 1 H9C H1 H 1 8.831 . . . . . . . A 101 H9C H1 . 31154 1 179 . 2 . 2 1 1 H9C H10 H 1 8.831 . . . . . . . A 101 H9C H10 . 31154 1 180 . 2 . 2 1 1 H9C H13 H 1 8.831 . . . . . . . A 101 H9C H13 . 31154 1 181 . 2 . 2 1 1 H9C H14 H 1 7.663 . . . . . . . A 101 H9C H14 . 31154 1 182 . 2 . 2 1 1 H9C H15 H 1 8.544 . . . . . . . A 101 H9C H15 . 31154 1 183 . 2 . 2 1 1 H9C H17 H 1 7.606 . . . . . . . A 101 H9C H17 . 31154 1 184 . 2 . 2 1 1 H9C H18 H 1 7.606 . . . . . . . A 101 H9C H18 . 31154 1 185 . 2 . 2 1 1 H9C H2 H 1 7.663 . . . . . . . A 101 H9C H2 . 31154 1 186 . 2 . 2 1 1 H9C H20 H 1 8.544 . . . . . . . A 101 H9C H20 . 31154 1 187 . 2 . 2 1 1 H9C H21 H 1 7.663 . . . . . . . A 101 H9C H21 . 31154 1 188 . 2 . 2 1 1 H9C H22 H 1 8.831 . . . . . . . A 101 H9C H22 . 31154 1 189 . 2 . 2 1 1 H9C H3 H 1 8.544 . . . . . . . A 101 H9C H3 . 31154 1 190 . 2 . 2 1 1 H9C H5 H 1 7.606 . . . . . . . A 101 H9C H5 . 31154 1 191 . 2 . 2 1 1 H9C H6 H 1 7.606 . . . . . . . A 101 H9C H6 . 31154 1 192 . 2 . 2 1 1 H9C H8 H 1 8.544 . . . . . . . A 101 H9C H8 . 31154 1 193 . 2 . 2 1 1 H9C H9 H 1 7.663 . . . . . . . A 101 H9C H9 . 31154 1 stop_ save_