data_31191 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31191 _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. . . 31191 2 A. Taghavi A. . . . 31191 3 M. Disney M. D. . . 31191 4 M. Fountain M. A. . . 31191 5 J. Childs-Disney J. L. . . 31191 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 5'CUG/3'GUC . 31191 'CUG repeats' . 31191 DM1 . 31191 RNA . 31191 'myotonic dystrophy type 1' . 31191 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31191 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 107 31191 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 . 31191 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9CPJ 'BMRB Entry Tracking System' 31191 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31191 _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. . . 31191 1 2 A. Taghavi A. . . . 31191 1 3 A. Frank A. J. . . 31191 1 4 M. Fountain M. A. . . 31191 1 5 S. Choudhary S. . . . 31191 1 6 S. Roy S. . . . 31191 1 7 J. Childs-Disney J. L. . . 31191 1 8 M. Disney M. D. . . 31191 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31191 _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 . . . . . . 31191 1 2 unit_2 1 $entity_1 B B yes . . . . . . 31191 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31191 _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 . 31191 1 2 . A . 31191 1 3 . C . 31191 1 4 . A . 31191 1 5 . G . 31191 1 6 . C . 31191 1 7 . U . 31191 1 8 . G . 31191 1 9 . C . 31191 1 10 . U . 31191 1 11 . G . 31191 1 12 . U . 31191 1 13 . C . 31191 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 31191 1 . A 2 2 31191 1 . C 3 3 31191 1 . A 4 4 31191 1 . G 5 5 31191 1 . C 6 6 31191 1 . U 7 7 31191 1 . G 8 8 31191 1 . C 9 9 31191 1 . U 10 10 31191 1 . G 11 11 31191 1 . U 12 12 31191 1 . C 13 13 31191 1 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 31191 _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 . . . . . . . . . . . . . 31191 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 31191 _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' . . . . . . . . . . . . . . . . 31191 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31191 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details "0.3 mM RNA (5'-R(*GP*AP*CP*AP*GP*CP*UP*GP*CP*UP*GP*UP*C)-3'), 5 mM potassium phosphate, 0.25 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 . . 0.3 . . mM . . . . 31191 1 2 'potassium phosphate' 'natural abundance' . . . . . . 5 . . mM . . . . 31191 1 3 EDTA 'natural abundance' . . . . . . 0.25 . . mM . . . . 31191 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 31191 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details "0.3 mM RNA (5'-R(*GP*AP*CP*AP*GP*CP*UP*GP*CP*UP*GP*UP*C)-3'), 5 mM potassium phosphate, 0.25 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 . . 0.3 . . mM . . . . 31191 2 2 'potassium phosphate' 'natural abundance' . . . . . . 5 . . mM . . . . 31191 2 3 EDTA 'natural abundance' . . . . . . 0.25 . . mM . . . . 31191 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 31191 _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 31191 1 pH 6.0 . pH 31191 1 pressure 1 . atm 31191 1 temperature 298 . K 31191 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 31191 _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 31191 2 pH 6.0 . pH 31191 2 pressure 1 . atm 31191 2 temperature 278 . K 31191 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31191 _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' . . 31191 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 31191 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31191 _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' . . 31191 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 31191 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31191 _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.' . . 31191 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 31191 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 31191 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 31191 _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 850 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 31191 _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 HD' . 700 . . . 31191 1 2 NMR_spectrometer_2 Bruker 'AVANCE III HD' . 850 . . . 31191 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 31191 _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 . . . . . . . . . . . . . . . . . 31191 1 2 '2D DQF-COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31191 1 3 '2D NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31191 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 31191 _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 . . . . . 31191 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 31191 _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' . . . 31191 1 2 '2D DQF-COSY' . . . 31191 1 3 '2D NOESY' . . . 31191 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 12.593 0 . . . . . . A 1 G H1 . 31191 1 2 . 1 . 1 1 1 G H1' H 1 5.71 0 . . . . . . A 1 G H1' . 31191 1 3 . 1 . 1 1 1 G H2' H 1 4.835 0 . . . . . . A 1 G H2' . 31191 1 4 . 1 . 1 1 1 G H3' H 1 4.654 0 . . . . . . A 1 G H3' . 31191 1 5 . 1 . 1 1 1 G H4' H 1 4.396 0 . . . . . . A 1 G H4' . 31191 1 6 . 1 . 1 1 1 G H5'' H 1 3.927 0 . . . . . . A 1 G H5'' . 31191 1 7 . 1 . 1 1 1 G H8 H 1 8.053 0 . . . . . . A 1 G H8 . 31191 1 8 . 1 . 1 2 2 A H1' H 1 6.074 0 . . . . . . A 2 A H1' . 31191 1 9 . 1 . 1 2 2 A H2 H 1 7.818 0 . . . . . . A 2 A H2 . 31191 1 10 . 1 . 1 2 2 A H2' H 1 4.521 0 . . . . . . A 2 A H2' . 31191 1 11 . 1 . 1 2 2 A H3' H 1 4.637 0 . . . . . . A 2 A H3' . 31191 1 12 . 1 . 1 2 2 A H4' H 1 4.542 0 . . . . . . A 2 A H4' . 31191 1 13 . 1 . 1 2 2 A H5' H 1 4.4 0 . . . . . . A 2 A H5' . 31191 1 14 . 1 . 1 2 2 A H5'' H 1 4.226 0 . . . . . . A 2 A H5'' . 31191 1 15 . 1 . 1 2 2 A H8 H 1 8.188 0 . . . . . . A 2 A H8 . 31191 1 16 . 1 . 1 3 3 C H1' H 1 5.425 0 . . . . . . A 3 C H1' . 31191 1 17 . 1 . 1 3 3 C H2' H 1 4.321 0 . . . . . . A 3 C H2' . 31191 1 18 . 1 . 1 3 3 C H3' H 1 4.51 0 . . . . . . A 3 C H3' . 31191 1 19 . 1 . 1 3 3 C H4' H 1 4.413 0 . . . . . . A 3 C H4' . 31191 1 20 . 1 . 1 3 3 C H5 H 1 5.21 0 . . . . . . A 3 C H5 . 31191 1 21 . 1 . 1 3 3 C H5' H 1 4.096 0 . . . . . . A 3 C H5' . 31191 1 22 . 1 . 1 3 3 C H5'' H 1 4.063 0 . . . . . . A 3 C H5'' . 31191 1 23 . 1 . 1 3 3 C H6 H 1 7.607 0 . . . . . . A 3 C H6 . 31191 1 24 . 1 . 1 3 3 C H41 H 1 8.272 0 . . . . . . A 3 C H41 . 31191 1 25 . 1 . 1 3 3 C H42 H 1 6.953 0 . . . . . . A 3 C H42 . 31191 1 26 . 1 . 1 4 4 A H1' H 1 5.88 0 . . . . . . A 4 A H1' . 31191 1 27 . 1 . 1 4 4 A H2 H 1 7.021 0 . . . . . . A 4 A H2 . 31191 1 28 . 1 . 1 4 4 A H2' H 1 4.555 0 . . . . . . A 4 A H2' . 31191 1 29 . 1 . 1 4 4 A H3' H 1 4.718 0 . . . . . . A 4 A H3' . 31191 1 30 . 1 . 1 4 4 A H4' H 1 4.483 0 . . . . . . A 4 A H4' . 31191 1 31 . 1 . 1 4 4 A H5' H 1 4.133 0 . . . . . . A 4 A H5' . 31191 1 32 . 1 . 1 4 4 A H5'' H 1 4.333 0 . . . . . . A 4 A H5'' . 31191 1 33 . 1 . 1 4 4 A H8 H 1 7.975 0 . . . . . . A 4 A H8 . 31191 1 34 . 1 . 1 5 5 G H1 H 1 13.47 0 . . . . . . A 5 G H1 . 31191 1 35 . 1 . 1 5 5 G H1' H 1 5.612 0 . . . . . . A 5 G H1' . 31191 1 36 . 1 . 1 5 5 G H2' H 1 4.349 0 . . . . . . A 5 G H2' . 31191 1 37 . 1 . 1 5 5 G H3' H 1 4.458 0 . . . . . . A 5 G H3' . 31191 1 38 . 1 . 1 5 5 G H4' H 1 4.418 0 . . . . . . A 5 G H4' . 31191 1 39 . 1 . 1 5 5 G H5'' H 1 4.056 0 . . . . . . A 5 G H5'' . 31191 1 40 . 1 . 1 5 5 G H8 H 1 7.298 0 . . . . . . A 5 G H8 . 31191 1 41 . 1 . 1 6 6 C H1' H 1 5.462 0 . . . . . . A 6 C H1' . 31191 1 42 . 1 . 1 6 6 C H2' H 1 4.293 0 . . . . . . A 6 C H2' . 31191 1 43 . 1 . 1 6 6 C H3' H 1 4.311 0 . . . . . . A 6 C H3' . 31191 1 44 . 1 . 1 6 6 C H4' H 1 4.351 0 . . . . . . A 6 C H4' . 31191 1 45 . 1 . 1 6 6 C H5 H 1 5.144 0 . . . . . . A 6 C H5 . 31191 1 46 . 1 . 1 6 6 C H5'' H 1 4.025 0 . . . . . . A 6 C H5'' . 31191 1 47 . 1 . 1 6 6 C H6 H 1 7.476 0 . . . . . . A 6 C H6 . 31191 1 48 . 1 . 1 6 6 C H41 H 1 8.341 0 . . . . . . A 6 C H41 . 31191 1 49 . 1 . 1 6 6 C H42 H 1 6.649 0 . . . . . . A 6 C H42 . 31191 1 50 . 1 . 1 7 7 U H1' H 1 5.475 0 . . . . . . A 7 U H1' . 31191 1 51 . 1 . 1 7 7 U H2' H 1 4.294 0 . . . . . . A 7 U H2' . 31191 1 52 . 1 . 1 7 7 U H3 H 1 10.297 0 . . . . . . A 7 U H3 . 31191 1 53 . 1 . 1 7 7 U H3' H 1 4.403 0 . . . . . . A 7 U H3' . 31191 1 54 . 1 . 1 7 7 U H5 H 1 5.462 0 . . . . . . A 7 U H5 . 31191 1 55 . 1 . 1 7 7 U H5'' H 1 4.065 0 . . . . . . A 7 U H5'' . 31191 1 56 . 1 . 1 7 7 U H6 H 1 7.603 0 . . . . . . A 7 U H6 . 31191 1 57 . 1 . 1 8 8 G H1 H 1 13.242 0 . . . . . . A 8 G H1 . 31191 1 58 . 1 . 1 8 8 G H1' H 1 5.769 0 . . . . . . A 8 G H1' . 31191 1 59 . 1 . 1 8 8 G H2' H 1 4.534 0 . . . . . . A 8 G H2' . 31191 1 60 . 1 . 1 8 8 G H3' H 1 4.637 0 . . . . . . A 8 G H3' . 31191 1 61 . 1 . 1 8 8 G H4' H 1 4.439 0 . . . . . . A 8 G H4' . 31191 1 62 . 1 . 1 8 8 G H5' H 1 4.07 0 . . . . . . A 8 G H5' . 31191 1 63 . 1 . 1 8 8 G H5'' H 1 4.123 0 . . . . . . A 8 G H5'' . 31191 1 64 . 1 . 1 8 8 G H8 H 1 7.825 0 . . . . . . A 8 G H8 . 31191 1 65 . 1 . 1 9 9 C H1' H 1 5.515 0 . . . . . . A 9 C H1' . 31191 1 66 . 1 . 1 9 9 C H2' H 1 4.354 0 . . . . . . A 9 C H2' . 31191 1 67 . 1 . 1 9 9 C H3' H 1 4.436 0 . . . . . . A 9 C H3' . 31191 1 68 . 1 . 1 9 9 C H4' H 1 4.532 0 . . . . . . A 9 C H4' . 31191 1 69 . 1 . 1 9 9 C H5 H 1 5.234 0 . . . . . . A 9 C H5 . 31191 1 70 . 1 . 1 9 9 C H5'' H 1 4.114 0 . . . . . . A 9 C H5'' . 31191 1 71 . 1 . 1 9 9 C H6 H 1 7.765 0 . . . . . . A 9 C H6 . 31191 1 72 . 1 . 1 9 9 C H41 H 1 8.586 0 . . . . . . A 9 C H41 . 31191 1 73 . 1 . 1 9 9 C H42 H 1 6.848 0 . . . . . . A 9 C H42 . 31191 1 74 . 1 . 1 10 10 U H1' H 1 5.514 0 . . . . . . A 10 U H1' . 31191 1 75 . 1 . 1 10 10 U H2' H 1 4.649 0 . . . . . . A 10 U H2' . 31191 1 76 . 1 . 1 10 10 U H3 H 1 13.566 0 . . . . . . A 10 U H3 . 31191 1 77 . 1 . 1 10 10 U H3' H 1 4.608 0 . . . . . . A 10 U H3' . 31191 1 78 . 1 . 1 10 10 U H4' H 1 4.559 0 . . . . . . A 10 U H4' . 31191 1 79 . 1 . 1 10 10 U H5 H 1 5.44 0 . . . . . . A 10 U H5 . 31191 1 80 . 1 . 1 10 10 U H5'' H 1 4.109 0 . . . . . . A 10 U H5'' . 31191 1 81 . 1 . 1 10 10 U H6 H 1 7.936 0 . . . . . . A 10 U H6 . 31191 1 82 . 1 . 1 11 11 G H1 H 1 12.604 0 . . . . . . A 11 G H1 . 31191 1 83 . 1 . 1 11 11 G H1' H 1 5.77 0 . . . . . . A 11 G H1' . 31191 1 84 . 1 . 1 11 11 G H2' H 1 4.418 0 . . . . . . A 11 G H2' . 31191 1 85 . 1 . 1 11 11 G H3' H 1 4.563 0 . . . . . . A 11 G H3' . 31191 1 86 . 1 . 1 11 11 G H4' H 1 4.482 0 . . . . . . A 11 G H4' . 31191 1 87 . 1 . 1 11 11 G H5' H 1 4.124 0 . . . . . . A 11 G H5' . 31191 1 88 . 1 . 1 11 11 G H8 H 1 7.737 0 . . . . . . A 11 G H8 . 31191 1 89 . 1 . 1 12 12 U H1' H 1 5.479 0 . . . . . . A 12 U H1' . 31191 1 90 . 1 . 1 12 12 U H2' H 1 4.227 0 . . . . . . A 12 U H2' . 31191 1 91 . 1 . 1 12 12 U H3 H 1 14.623 0 . . . . . . A 12 U H3 . 31191 1 92 . 1 . 1 12 12 U H3' H 1 4.465 0 . . . . . . A 12 U H3' . 31191 1 93 . 1 . 1 12 12 U H4' H 1 4.555 0 . . . . . . A 12 U H4' . 31191 1 94 . 1 . 1 12 12 U H5 H 1 5.106 0 . . . . . . A 12 U H5 . 31191 1 95 . 1 . 1 12 12 U H5' H 1 4.054 0 . . . . . . A 12 U H5' . 31191 1 96 . 1 . 1 12 12 U H5'' H 1 4.38 0 . . . . . . A 12 U H5'' . 31191 1 97 . 1 . 1 12 12 U H6 H 1 7.802 0 . . . . . . A 12 U H6 . 31191 1 98 . 1 . 1 13 13 C H1' H 1 5.832 0 . . . . . . A 13 C H1' . 31191 1 99 . 1 . 1 13 13 C H2' H 1 3.968 0 . . . . . . A 13 C H2' . 31191 1 100 . 1 . 1 13 13 C H3' H 1 4.45 0 . . . . . . A 13 C H3' . 31191 1 101 . 1 . 1 13 13 C H4' H 1 4.005 0 . . . . . . A 13 C H4' . 31191 1 102 . 1 . 1 13 13 C H5 H 1 5.634 0 . . . . . . A 13 C H5 . 31191 1 103 . 1 . 1 13 13 C H5' H 1 4.153 0 . . . . . . A 13 C H5' . 31191 1 104 . 1 . 1 13 13 C H6 H 1 7.741 0 . . . . . . A 13 C H6 . 31191 1 105 . 1 . 1 13 13 C H41 H 1 8.424 0 . . . . . . A 13 C H41 . 31191 1 106 . 1 . 1 13 13 C H42 H 1 7.036 0 . . . . . . A 13 C H42 . 31191 1 107 . 2 . 1 8 8 G H1' H 1 5.762 0 . . . . . . B 21 G H1' . 31191 1 stop_ save_