data_31188 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31188 _Entry.Title ; Structures of small molecules bound to RNA repeat expansions that cause Huntington's disease-like 2 and myotonic dystrophy type 1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-07-18 _Entry.Accession_date 2024-07-18 _Entry.Last_release_date 2024-07-31 _Entry.Original_release_date 2024-07-31 _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. Chen J. L. . . 31188 2 A. Taghavi A. . . . 31188 3 M. Disney M. D. . . 31188 4 M. Fountain M. A. . . 31188 5 J. Childs-Disney J. L. . . 31188 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 5'CUG/3'GUC . 31188 'CUG repeats' . 31188 DM1 . 31188 RNA . 31188 'myotonic dystrophy type 1' . 31188 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31188 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 96 31188 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 . . 2024-08-02 . original BMRB . 31188 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9CPD 'BMRB Entry Tracking System' 31188 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31188 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 39002937 _Citation.DOI 10.1016/j.bmcl.2024.129888 _Citation.Full_citation . _Citation.Title ; Structures of small molecules bound to RNA repeat expansions that cause Huntington's disease-like 2 and myotonic dystrophy type 1. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Bioorg. Med. Chem. Lett.' _Citation.Journal_name_full . _Citation.Journal_volume 111 _Citation.Journal_issue . _Citation.Journal_ASTM BMCLE8 _Citation.Journal_ISSN 1464-3405 _Citation.Journal_CSD 1127 _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 129888 _Citation.Page_last 129888 _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 J. Chen J. L. . . 31188 1 2 A. Taghavi A. . . . 31188 1 3 A. Frank A. J. . . 31188 1 4 M. Fountain M. A. . . 31188 1 5 S. Choudhary S. . . . 31188 1 6 S. Roy S. . . . 31188 1 7 J. Childs-Disney J. L. . . 31188 1 8 M. Disney M. D. . . 31188 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31188 _Assembly.ID 1 _Assembly.Name "RNA (5'-R(*GP*AP*CP*AP*GP*CP*UP*GP*CP*UP*GP*UP*C)-3')" _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 . . . . . . 31188 1 2 unit_2 1 $entity_1 B B yes . . . . . . 31188 1 3 unit_3 2 $entity_2 C B no . . . . . . 31188 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31188 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GACAGCUGCUGUC ; _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 13 _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 4133.501 _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 . G . 31188 1 2 . A . 31188 1 3 . C . 31188 1 4 . A . 31188 1 5 . G . 31188 1 6 . C . 31188 1 7 . U . 31188 1 8 . G . 31188 1 9 . C . 31188 1 10 . U . 31188 1 11 . G . 31188 1 12 . U . 31188 1 13 . C . 31188 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 . G 1 1 31188 1 . A 2 2 31188 1 . C 3 3 31188 1 . A 4 4 31188 1 . G 5 5 31188 1 . C 6 6 31188 1 . U 7 7 31188 1 . G 8 8 31188 1 . C 9 9 31188 1 . U 10 10 31188 1 . G 11 11 31188 1 . U 12 12 31188 1 . C 13 13 31188 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 31188 _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 MQC _Entity.Nonpolymer_comp_label $chem_comp_MQC _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 306.362 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 101 MQC . 31188 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 31188 _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 . . . . . . . . . . . . . 31188 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 31188 _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' . . . . . . . . . . . . . . . . 31188 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_MQC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MQC _Chem_comp.Entry_ID 31188 _Chem_comp.ID MQC _Chem_comp.Provenance . _Chem_comp.Name 4-[(3-methoxyphenyl)amino]-2-methylquinoline-6-carboximidamide _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code MQC _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 'C18 H18 N4 O' _Chem_comp.Formula_weight 306.362 _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 . . . . . no . . . . . . . . . . . . . . 111 . 31188 MQC C1 . C1 . . C . . N . . . . . no . . . . . . . . . . . . . . 112 . 31188 MQC N4 . N4 . . N . . N . . . . . no . . . . . . . . . . . . . . 113 . 31188 MQC C2 . C2 . . C . . N . . . . . yes . . . . . . . . . . . . . . 114 . 31188 MQC C18 . C18 . . C . . N . . . . . yes . . . . . . . . . . . . . . 115 . 31188 MQC C17 . C17 . . C . . N . . . . . yes . . . . . . . . . . . . . . 116 . 31188 MQC C3 . C3 . . C . . N . . . . . yes . . . . . . . . . . . . . . 117 . 31188 MQC C4 . C4 . . C . . N . . . . . yes . . . . . . . . . . . . . . 118 . 31188 MQC C5 . C5 . . C . . N . . . . . yes . . . . . . . . . . . . . . 119 . 31188 MQC N2 . N2 . . N . . N . . . . . yes . . . . . . . . . . . . . . 120 . 31188 MQC C6 . C6 . . C . . N . . . . . yes . . . . . . . . . . . . . . 121 . 31188 MQC C7 . C7 . . C . . N . . . . . no . . . . . . . . . . . . . . 122 . 31188 MQC C8 . C8 . . C . . N . . . . . yes . . . . . . . . . . . . . . 123 . 31188 MQC C9 . C9 . . C . . N . . . . . yes . . . . . . . . . . . . . . 124 . 31188 MQC N3 . N3 . . N . . N . . . . . no . . . . . . . . . . . . . . 125 . 31188 MQC C10 . C10 . . C . . N . . . . . yes . . . . . . . . . . . . . . 126 . 31188 MQC C16 . C16 . . C . . N . . . . . yes . . . . . . . . . . . . . . 127 . 31188 MQC C11 . C11 . . C . . N . . . . . yes . . . . . . . . . . . . . . 128 . 31188 MQC C12 . C12 . . C . . N . . . . . yes . . . . . . . . . . . . . . 129 . 31188 MQC C13 . C13 . . C . . N . . . . . yes . . . . . . . . . . . . . . 130 . 31188 MQC C14 . C14 . . C . . N . . . . . yes . . . . . . . . . . . . . . 131 . 31188 MQC O1 . O1 . . O . . N . . . . . no . . . . . . . . . . . . . . 132 . 31188 MQC C15 . C15 . . C . . N . . . . . no . . . . . . . . . . . . . . 133 . 31188 MQC H11 . H11 . . H . . N . . . . . no . . . . . . . . . . . . . . 134 . 31188 MQC H10 . H10 . . H . . N . . . . . no . . . . . . . . . . . . . . 135 . 31188 MQC H9 . H9 . . H . . N . . . . . no . . . . . . . . . . . . . . 136 . 31188 MQC H1 . H1 . . H . . N . . . . . no . . . . . . . . . . . . . . 137 . 31188 MQC H2 . H2 . . H . . N . . . . . no . . . . . . . . . . . . . . 138 . 31188 MQC H3 . H3 . . H . . N . . . . . no . . . . . . . . . . . . . . 139 . 31188 MQC H15 . H15 . . H . . N . . . . . no . . . . . . . . . . . . . . 140 . 31188 MQC H17 . H17 . . H . . N . . . . . no . . . . . . . . . . . . . . 141 . 31188 MQC H16 . H16 . . H . . N . . . . . no . . . . . . . . . . . . . . 142 . 31188 MQC H4 . H4 . . H . . N . . . . . no . . . . . . . . . . . . . . 143 . 31188 MQC H14 . H14 . . H . . N . . . . . no . . . . . . . . . . . . . . 144 . 31188 MQC H5 . H5 . . H . . N . . . . . no . . . . . . . . . . . . . . 145 . 31188 MQC H8 . H8 . . H . . N . . . . . no . . . . . . . . . . . . . . 146 . 31188 MQC H7 . H7 . . H . . N . . . . . no . . . . . . . . . . . . . . 147 . 31188 MQC H6 . H6 . . H . . N . . . . . no . . . . . . . . . . . . . . 148 . 31188 MQC H18 . H18 . . H . . N . . . . . no . . . . . . . . . . . . . . 149 . 31188 MQC H20 . H20 . . H . . N . . . . . no . . . . . . . . . . . . . . 150 . 31188 MQC H19 . H19 . . H . . N . . . . . no . . . . . . . . . . . . . . 151 . 31188 MQC stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C7 C6 no N 116 . 31188 MQC 2 . DOUB N2 C6 yes N 117 . 31188 MQC 3 . SING N2 C5 yes N 118 . 31188 MQC 4 . SING C6 C8 yes N 119 . 31188 MQC 5 . DOUB C4 C5 yes N 120 . 31188 MQC 6 . SING C4 C3 yes N 121 . 31188 MQC 7 . SING C5 C17 yes N 122 . 31188 MQC 8 . DOUB C8 C9 yes N 123 . 31188 MQC 9 . DOUB C3 C2 yes N 124 . 31188 MQC 10 . SING C17 C9 yes N 125 . 31188 MQC 11 . DOUB C17 C18 yes N 126 . 31188 MQC 12 . SING C9 N3 no N 127 . 31188 MQC 13 . SING C2 C18 yes N 128 . 31188 MQC 14 . SING C2 C1 no N 129 . 31188 MQC 15 . SING N3 C10 no N 130 . 31188 MQC 16 . SING C15 O1 no N 131 . 31188 MQC 17 . DOUB C16 C10 yes N 132 . 31188 MQC 18 . SING C16 C14 yes N 133 . 31188 MQC 19 . SING O1 C14 no N 134 . 31188 MQC 20 . DOUB N1 C1 no N 135 . 31188 MQC 21 . SING C10 C11 yes N 136 . 31188 MQC 22 . SING C1 N4 no N 137 . 31188 MQC 23 . DOUB C14 C13 yes N 138 . 31188 MQC 24 . DOUB C11 C12 yes N 139 . 31188 MQC 25 . SING C13 C12 yes N 140 . 31188 MQC 26 . SING N1 H11 no N 141 . 31188 MQC 27 . SING N4 H10 no N 142 . 31188 MQC 28 . SING N4 H9 no N 143 . 31188 MQC 29 . SING C18 H1 no N 144 . 31188 MQC 30 . SING C3 H2 no N 145 . 31188 MQC 31 . SING C4 H3 no N 146 . 31188 MQC 32 . SING C7 H15 no N 147 . 31188 MQC 33 . SING C7 H17 no N 148 . 31188 MQC 34 . SING C7 H16 no N 149 . 31188 MQC 35 . SING C8 H4 no N 150 . 31188 MQC 36 . SING N3 H14 no N 151 . 31188 MQC 37 . SING C16 H5 no N 152 . 31188 MQC 38 . SING C11 H8 no N 153 . 31188 MQC 39 . SING C12 H7 no N 154 . 31188 MQC 40 . SING C13 H6 no N 155 . 31188 MQC 41 . SING C15 H18 no N 156 . 31188 MQC 42 . SING C15 H20 no N 157 . 31188 MQC 43 . SING C15 H19 no N 158 . 31188 MQC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31188 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.4 mM RNA (5'-R(*GP*AP*CP*AP*GP*CP*UP*GP*CP*UP*GP*UP*C)-3'), 0.6 mM 4-[(3-methoxyphenyl)amino]-2-methylquinoline-6-carboximidamide, 5 mM potassium, 0.5 mM EDTA, 100% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 "RNA (5'-R(*GP*AP*CP*AP*GP*CP*UP*GP*CP*UP*GP*UP*C)-3')" 'natural abundance' 1 $assembly 1 $entity_1 . . 0.4 . . mM . . . . 31188 1 2 4-[(3-methoxyphenyl)amino]-2-methylquinoline-6-carboximidamide 'natural abundance' 1 $assembly 2 $entity_2 . . 0.6 . . mM . . . . 31188 1 3 potassium 'natural abundance' . . . . . . 5 . . mM . . . . 31188 1 4 EDTA 'natural abundance' . . . . . . 0.5 . . mM . . . . 31188 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 31188 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.4 mM RNA (5'-R(*GP*AP*CP*AP*GP*CP*UP*GP*CP*UP*GP*UP*C)-3'), 0.6 mM 4-[(3-methoxyphenyl)amino]-2-methylquinoline-6-carboximidamide, 5 mM potassium, 0.5 mM EDTA, 95% H2O/5% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 "RNA (5'-R(*GP*AP*CP*AP*GP*CP*UP*GP*CP*UP*GP*UP*C)-3')" 'natural abundance' 1 $assembly 1 $entity_1 . . 0.4 . . mM . . . . 31188 2 2 4-[(3-methoxyphenyl)amino]-2-methylquinoline-6-carboximidamide 'natural abundance' 1 $assembly 2 $entity_2 . . 0.6 . . mM . . . . 31188 2 3 potassium 'natural abundance' . . . . . . 5 . . mM . . . . 31188 2 4 EDTA 'natural abundance' . . . . . . 0.5 . . mM . . . . 31188 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 31188 _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' 5 . mM 31188 1 pH 6.0 . pH 31188 1 pressure 1 . atm 31188 1 temperature 308 . K 31188 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 31188 _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' 5 . mM 31188 2 pH 6.0 . pH 31188 2 pressure 1 . atm 31188 2 temperature 278 . K 31188 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31188 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 31188 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 31188 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31188 _Software.ID 2 _Software.Type . _Software.Name Amber _Software.Version 20 _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' . . 31188 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 31188 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31188 _Software.ID 3 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version 1.470 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Goddard TD & Kneller DG (2008) SPARKY 3. University of California, San Francisco.' . . 31188 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 31188 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 31188 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 31188 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 31188 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE III' . 900 . . . 31188 1 2 NMR_spectrometer_2 Bruker 'AVANCE III HD' . 800 . . . 31188 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 31188 _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 . . . . . . . . . . . . . . . . . 31188 1 2 '2D DQF-COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31188 1 3 '2D NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31188 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 31188 _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 0.000 na direct 1.0 . . . . . 31188 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 31188 _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 0.01 _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' . . . 31188 1 2 '2D DQF-COSY' . . . 31188 1 3 '2D NOESY' . . . 31188 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 G H1 H 1 12.41 0.00 . 1 . . . . A 1 G H1 . 31188 1 2 . 1 . 1 1 1 G H1' H 1 5.63 0.00 . 1 . . . . A 1 G H1' . 31188 1 3 . 1 . 1 1 1 G H2' H 1 4.75 0.00 . 1 . . . . A 1 G H2' . 31188 1 4 . 1 . 1 1 1 G H3' H 1 4.63 0.00 . 1 . . . . A 1 G H3' . 31188 1 5 . 1 . 1 1 1 G H4' H 1 4.38 0.00 . 1 . . . . A 1 G H4' . 31188 1 6 . 1 . 1 1 1 G H5' H 1 4.03 0.00 . 1 . . . . A 1 G H5' . 31188 1 7 . 1 . 1 1 1 G H8 H 1 7.96 0.00 . 1 . . . . A 1 G H8 . 31188 1 8 . 1 . 1 2 2 A H1' H 1 6.04 0.00 . 1 . . . . A 2 A H1' . 31188 1 9 . 1 . 1 2 2 A H2 H 1 7.81 0.00 . 1 . . . . A 2 A H2 . 31188 1 10 . 1 . 1 2 2 A H2' H 1 4.49 0.00 . 1 . . . . A 2 A H2' . 31188 1 11 . 1 . 1 2 2 A H3' H 1 4.77 0.00 . 1 . . . . A 2 A H3' . 31188 1 12 . 1 . 1 2 2 A H4' H 1 4.53 0.00 . 1 . . . . A 2 A H4' . 31188 1 13 . 1 . 1 2 2 A H8 H 1 8.16 0.00 . 1 . . . . A 2 A H8 . 31188 1 14 . 1 . 1 3 3 C H1' H 1 5.43 0.00 . 1 . . . . A 3 C H1' . 31188 1 15 . 1 . 1 3 3 C H2' H 1 4.32 0.00 . 1 . . . . A 3 C H2' . 31188 1 16 . 1 . 1 3 3 C H3' H 1 4.52 0.00 . 1 . . . . A 3 C H3' . 31188 1 17 . 1 . 1 3 3 C H4' H 1 4.40 0.00 . 1 . . . . A 3 C H4' . 31188 1 18 . 1 . 1 3 3 C H5 H 1 5.18 0.00 . 1 . . . . A 3 C H5 . 31188 1 19 . 1 . 1 3 3 C H6 H 1 7.63 0.00 . 1 . . . . A 3 C H6 . 31188 1 20 . 1 . 1 3 3 C H41 H 1 8.247 0.00 . 1 . . . . A 3 C H41 . 31188 1 21 . 1 . 1 3 3 C H42 H 1 6.893 0.00 . 1 . . . . A 3 C H42 . 31188 1 22 . 1 . 1 4 4 A H1' H 1 5.88 0.00 . 1 . . . . A 4 A H1' . 31188 1 23 . 1 . 1 4 4 A H2 H 1 7.04 0.00 . 1 . . . . A 4 A H2 . 31188 1 24 . 1 . 1 4 4 A H2' H 1 4.55 0.00 . 1 . . . . A 4 A H2' . 31188 1 25 . 1 . 1 4 4 A H3' H 1 4.72 0.00 . 1 . . . . A 4 A H3' . 31188 1 26 . 1 . 1 4 4 A H4' H 1 4.47 0.00 . 1 . . . . A 4 A H4' . 31188 1 27 . 1 . 1 4 4 A H8 H 1 7.96 0.00 . 1 . . . . A 4 A H8 . 31188 1 28 . 1 . 1 5 5 G H1 H 1 13.48 0.00 . 1 . . . . A 5 G H1 . 31188 1 29 . 1 . 1 5 5 G H1' H 1 5.60 0.00 . 1 . . . . A 5 G H1' . 31188 1 30 . 1 . 1 5 5 G H2' H 1 4.32 0.00 . 1 . . . . A 5 G H2' . 31188 1 31 . 1 . 1 5 5 G H3' H 1 4.44 0.00 . 1 . . . . A 5 G H3' . 31188 1 32 . 1 . 1 5 5 G H4' H 1 4.41 0.00 . 1 . . . . A 5 G H4' . 31188 1 33 . 1 . 1 5 5 G H8 H 1 7.27 0.00 . 1 . . . . A 5 G H8 . 31188 1 34 . 1 . 1 6 6 C H1' H 1 5.50 0.00 . 1 . . . . A 6 C H1' . 31188 1 35 . 1 . 1 6 6 C H2' H 1 4.25 0.00 . 1 . . . . A 6 C H2' . 31188 1 36 . 1 . 1 6 6 C H3' H 1 4.35 0.00 . 1 . . . . A 6 C H3' . 31188 1 37 . 1 . 1 6 6 C H4' H 1 4.35 0.00 . 1 . . . . A 6 C H4' . 31188 1 38 . 1 . 1 6 6 C H5 H 1 5.13 0.00 . 1 . . . . A 6 C H5 . 31188 1 39 . 1 . 1 6 6 C H6 H 1 7.45 0.00 . 1 . . . . A 6 C H6 . 31188 1 40 . 1 . 1 6 6 C H41 H 1 8.314 0.00 . 1 . . . . A 6 C H41 . 31188 1 41 . 1 . 1 6 6 C H42 H 1 6.64 0.00 . 1 . . . . A 6 C H42 . 31188 1 42 . 1 . 1 7 7 U H1' H 1 5.56 0.00 . 1 . . . . A 7 U H1' . 31188 1 43 . 1 . 1 7 7 U H2' H 1 4.28 0.00 . 1 . . . . A 7 U H2' . 31188 1 44 . 1 . 1 7 7 U H3' H 1 4.47 0.00 . 1 . . . . A 7 U H3' . 31188 1 45 . 1 . 1 7 7 U H4' H 1 4.38 0.00 . 1 . . . . A 7 U H4' . 31188 1 46 . 1 . 1 7 7 U H6 H 1 7.64 0.00 . 1 . . . . A 7 U H6 . 31188 1 47 . 1 . 1 8 8 G H1 H 1 13.22 0.00 . 1 . . . . A 8 G H1 . 31188 1 48 . 1 . 1 8 8 G H1' H 1 5.63 0.00 . 1 . . . . A 8 G H1' . 31188 1 49 . 1 . 1 8 8 G H2' H 1 4.53 0.00 . 1 . . . . A 8 G H2' . 31188 1 50 . 1 . 1 8 8 G H8 H 1 7.80 0.00 . 1 . . . . A 8 G H8 . 31188 1 51 . 1 . 1 9 9 C H1' H 1 5.53 0.00 . 1 . . . . A 9 C H1' . 31188 1 52 . 1 . 1 9 9 C H2' H 1 4.35 0.00 . 1 . . . . A 9 C H2' . 31188 1 53 . 1 . 1 9 9 C H3' H 1 4.44 0.00 . 1 . . . . A 9 C H3' . 31188 1 54 . 1 . 1 9 9 C H5 H 1 5.19 0.00 . 1 . . . . A 9 C H5 . 31188 1 55 . 1 . 1 9 9 C H6 H 1 7.76 0.00 . 1 . . . . A 9 C H6 . 31188 1 56 . 1 . 1 9 9 C H41 H 1 8.553 0.00 . 1 . . . . A 9 C H41 . 31188 1 57 . 1 . 1 9 9 C H42 H 1 6.786 0.00 . 1 . . . . A 9 C H42 . 31188 1 58 . 1 . 1 10 10 U H1' H 1 5.53 0.00 . 1 . . . . A 10 U H1' . 31188 1 59 . 1 . 1 10 10 U H2' H 1 4.63 0.00 . 1 . . . . A 10 U H2' . 31188 1 60 . 1 . 1 10 10 U H3 H 1 13.64 0.00 . 1 . . . . A 10 U H3 . 31188 1 61 . 1 . 1 10 10 U H5 H 1 5.36 0.00 . 1 . . . . A 10 U H5 . 31188 1 62 . 1 . 1 10 10 U H6 H 1 7.95 0.00 . 1 . . . . A 10 U H6 . 31188 1 63 . 1 . 1 11 11 G H1 H 1 12.62 0.00 . 1 . . . . A 11 G H1 . 31188 1 64 . 1 . 1 11 11 G H1' H 1 5.78 0.00 . 1 . . . . A 11 G H1' . 31188 1 65 . 1 . 1 11 11 G H2' H 1 4.42 0.00 . 1 . . . . A 11 G H2' . 31188 1 66 . 1 . 1 11 11 G H3' H 1 4.58 0.00 . 1 . . . . A 11 G H3' . 31188 1 67 . 1 . 1 11 11 G H4' H 1 4.48 0.00 . 1 . . . . A 11 G H4' . 31188 1 68 . 1 . 1 11 11 G H8 H 1 7.76 0.00 . 1 . . . . A 11 G H8 . 31188 1 69 . 1 . 1 12 12 U H1' H 1 5.48 0.00 . 1 . . . . A 12 U H1' . 31188 1 70 . 1 . 1 12 12 U H2' H 1 4.20 0.00 . 1 . . . . A 12 U H2' . 31188 1 71 . 1 . 1 12 12 U H3 H 1 14.62 0.00 . 1 . . . . A 12 U H3 . 31188 1 72 . 1 . 1 12 12 U H3' H 1 4.46 0.00 . 1 . . . . A 12 U H3' . 31188 1 73 . 1 . 1 12 12 U H4' H 1 4.38 0.00 . 1 . . . . A 12 U H4' . 31188 1 74 . 1 . 1 12 12 U H5 H 1 5.12 0.00 . 1 . . . . A 12 U H5 . 31188 1 75 . 1 . 1 12 12 U H6 H 1 7.80 0.00 . 1 . . . . A 12 U H6 . 31188 1 76 . 1 . 1 13 13 C H1' H 1 5.83 0.00 . 1 . . . . A 13 C H1' . 31188 1 77 . 1 . 1 13 13 C H2' H 1 3.92 0.00 . 1 . . . . A 13 C H2' . 31188 1 78 . 1 . 1 13 13 C H3' H 1 4.17 0.00 . 1 . . . . A 13 C H3' . 31188 1 79 . 1 . 1 13 13 C H4' H 1 4.44 0.00 . 1 . . . . A 13 C H4' . 31188 1 80 . 1 . 1 13 13 C H5 H 1 5.63 0.00 . 1 . . . . A 13 C H5 . 31188 1 81 . 1 . 1 13 13 C H6 H 1 7.75 0.00 . 1 . . . . A 13 C H6 . 31188 1 82 . 1 . 1 13 13 C H41 H 1 8.359 0.00 . 1 . . . . A 13 C H41 . 31188 1 83 . 1 . 1 13 13 C H42 H 1 7.029 0.00 . 1 . . . . A 13 C H42 . 31188 1 84 . 3 . 2 1 1 MQC H1 H 1 8.72 0.00 . 1 . . . . B 101 MQC H1 . 31188 1 85 . 3 . 2 1 1 MQC H16 H 1 2.49 0.00 . 1 . . . . B 101 MQC H16 . 31188 1 86 . 3 . 2 1 1 MQC H17 H 1 2.49 0.00 . 1 . . . . B 101 MQC H17 . 31188 1 87 . 3 . 2 1 1 MQC H18 H 1 3.77 0.00 . 1 . . . . B 101 MQC H18 . 31188 1 88 . 3 . 2 1 1 MQC H19 H 1 3.77 0.00 . 1 . . . . B 101 MQC H19 . 31188 1 89 . 3 . 2 1 1 MQC H2 H 1 8.06 0.00 . 1 . . . . B 101 MQC H2 . 31188 1 90 . 3 . 2 1 1 MQC H20 H 1 3.77 0.00 . 1 . . . . B 101 MQC H20 . 31188 1 91 . 3 . 2 1 1 MQC H3 H 1 7.81 0.00 . 1 . . . . B 101 MQC H3 . 31188 1 92 . 3 . 2 1 1 MQC H4 H 1 6.74 0.00 . 1 . . . . B 101 MQC H4 . 31188 1 93 . 3 . 2 1 1 MQC H5 H 1 6.89 0.00 . 1 . . . . B 101 MQC H5 . 31188 1 94 . 3 . 2 1 1 MQC H6 H 1 6.92 0.00 . 1 . . . . B 101 MQC H6 . 31188 1 95 . 3 . 2 1 1 MQC H7 H 1 7.38 0.00 . 1 . . . . B 101 MQC H7 . 31188 1 96 . 3 . 2 1 1 MQC H8 H 1 6.95 0.00 . 1 . . . . B 101 MQC H8 . 31188 1 stop_ save_