data_31077 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31077 _Entry.Title ; TCEIII NMR Structure ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-04-05 _Entry.Accession_date 2023-04-05 _Entry.Last_release_date 2023-05-01 _Entry.Original_release_date 2023-05-01 _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 M. Warden M. S. . . 31077 2 G. Mueller G. A. . . 31077 3 T. Hall T. M.T. . . 31077 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Glorund . 31077 RNA . 31077 TCEIII . 31077 'control element' . 31077 nanos . 31077 nos . 31077 qRRM . 31077 translation . 31077 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31077 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 83 31077 '15N chemical shifts' 11 31077 '1H chemical shifts' 171 31077 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 2 . . 2023-09-08 2023-04-05 update BMRB 'update entry citation' 31077 1 . . 2023-07-05 2023-04-05 original author 'original release' 31077 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8SCF 'BMRB Entry Tracking System' 31077 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31077 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 37427795 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; The translational repressor Glorund uses interchangeable RNA recognition domains to recognize Drosophila nanos ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic acids research' _Citation.Journal_volume 51 _Citation.Journal_issue 16 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1362-4962 _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 8836 _Citation.Page_last 8849 _Citation.Year 2023 _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 M. Warden M. S. . . 31077 1 2 E. DeRose E. F. . . 31077 1 3 J. Tamayo J. V. . . 31077 1 4 G. Mueller G. A. . . 31077 1 5 E. Gavis E. R. . . 31077 1 6 T. Hall T. M.T. . . 31077 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31077 _Assembly.ID 1 _Assembly.Name 'RNA (30-MER)' _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 . . . . . . 31077 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31077 _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 _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GCGUUUAUAUAACAUGAAAU AUAUAUACGC ; _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 30 _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 9568.722 _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 . 31077 1 2 . C . 31077 1 3 . G . 31077 1 4 . U . 31077 1 5 . U . 31077 1 6 . U . 31077 1 7 . A . 31077 1 8 . U . 31077 1 9 . A . 31077 1 10 . U . 31077 1 11 . A . 31077 1 12 . A . 31077 1 13 . C . 31077 1 14 . A . 31077 1 15 . U . 31077 1 16 . G . 31077 1 17 . A . 31077 1 18 . A . 31077 1 19 . A . 31077 1 20 . U . 31077 1 21 . A . 31077 1 22 . U . 31077 1 23 . A . 31077 1 24 . U . 31077 1 25 . A . 31077 1 26 . U . 31077 1 27 . A . 31077 1 28 . C . 31077 1 29 . G . 31077 1 30 . C . 31077 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 31077 1 . C 2 2 31077 1 . G 3 3 31077 1 . U 4 4 31077 1 . U 5 5 31077 1 . U 6 6 31077 1 . A 7 7 31077 1 . U 8 8 31077 1 . A 9 9 31077 1 . U 10 10 31077 1 . A 11 11 31077 1 . A 12 12 31077 1 . C 13 13 31077 1 . A 14 14 31077 1 . U 15 15 31077 1 . G 16 16 31077 1 . A 17 17 31077 1 . A 18 18 31077 1 . A 19 19 31077 1 . U 20 20 31077 1 . A 21 21 31077 1 . U 22 22 31077 1 . A 23 23 31077 1 . U 24 24 31077 1 . A 25 25 31077 1 . U 26 26 31077 1 . A 27 27 31077 1 . C 28 28 31077 1 . G 29 29 31077 1 . C 30 30 31077 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 31077 _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 . 7227 organism . 'Drosophila melanogaster' 'fruit fly' . . Eukaryota Metazoa Drosophila melanogaster . . . . . . . . . . . . . 31077 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 31077 _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' . . . . . . . . . . . . . . . . 31077 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31077 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.7 mM [U-13C; U-15N] TCEIII, 10 mM sodium phosphate, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 TCEIII '[U-13C; U-15N]' . . 1 $entity_1 . . 0.7 . . mM . . . . 31077 1 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 31077 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 31077 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.7 mM [U-13C; U-15N] TCEIII, 10 mM sodium phosphate, 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 TCEIII '[U-13C; U-15N]' . . 1 $entity_1 . . 0.7 . . mM . . . . 31077 2 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 31077 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 31077 _Sample.ID 3 _Sample.Name . _Sample.Type 'filamentous virus' _Sample.Sub_type . _Sample.Details '0.7 mM [U-13C; U-15N] TCEIII, 13 mg/mL Pf1 phage, 10 mM sodium phosphate, 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 TCEIII '[U-13C; U-15N]' . . 1 $entity_1 . . 0.7 . . mM . . . . 31077 3 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 31077 3 3 'Pf1 phage' 'natural abundance' . . . . . . 13 . . mg/mL . . . . 31077 3 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 31077 _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 31077 1 pH 6.8 . pH 31077 1 pressure 1 . atm 31077 1 temperature 278 . K 31077 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 31077 _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 31077 2 pH 6.8 . pH 31077 2 pressure 1 . atm 31077 2 temperature 298 . K 31077 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31077 _Software.ID 1 _Software.Type . _Software.Name NMRDraw _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 31077 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 31077 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31077 _Software.ID 2 _Software.Type . _Software.Name NMRViewJ _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Johnson . . 31077 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 31077 2 'data analysis' . 31077 2 'peak picking' . 31077 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31077 _Software.ID 3 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 31077 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 31077 3 'structure calculation' . 31077 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 31077 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model 'Direct Drive' _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 31077 _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 Agilent 'Direct Drive' . 800 . . . 31077 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 31077 _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 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31077 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31077 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31077 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31077 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31077 1 6 '3D 1H-13C NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31077 1 7 '1H, 15N ARTSY' no . . . . . . . . . . . . 3 $sample_3 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31077 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 31077 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.251449530 . . . . . 31077 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 31077 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 31077 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 31077 _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 1H-1H NOESY' . . . 31077 1 2 '2D 1H-1H NOESY' . . . 31077 1 3 '2D 1H-15N HSQC' . . . 31077 1 4 '2D 1H-1H TOCSY' . . . 31077 1 5 '2D 1H-13C HSQC' . . . 31077 1 6 '3D 1H-13C NOESY' . . . 31077 1 7 '1H, 15N ARTSY' . . . 31077 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 13.2664 0.0000 . 1 . . . . A 1 G H1 . 31077 1 2 . 1 . 1 1 1 G H1' H 1 5.7298 0.0000 . 1 . . . . A 1 G H1' . 31077 1 3 . 1 . 1 1 1 G H2' H 1 4.4821 0.0000 . 1 . . . . A 1 G H2' . 31077 1 4 . 1 . 1 1 1 G H3' H 1 4.2209 0.0000 . 1 . . . . A 1 G H3' . 31077 1 5 . 1 . 1 1 1 G H4' H 1 4.0748 0.0000 . 1 . . . . A 1 G H4' . 31077 1 6 . 1 . 1 1 1 G H8 H 1 8.1468 0.0000 . 1 . . . . A 1 G H8 . 31077 1 7 . 1 . 1 1 1 G C1' C 13 90.8432 0.0000 . 1 . . . . A 1 G C1' . 31077 1 8 . 1 . 1 1 1 G C8 C 13 139.1591 0.0000 . 1 . . . . A 1 G C8 . 31077 1 9 . 1 . 1 1 1 G N1 N 15 148.0834 0.0000 . 1 . . . . A 1 G N1 . 31077 1 10 . 1 . 1 2 2 C H1' H 1 5.6969 0.0000 . 1 . . . . A 2 C H1' . 31077 1 11 . 1 . 1 2 2 C H5 H 1 5.3703 0.0000 . 1 . . . . A 2 C H5 . 31077 1 12 . 1 . 1 2 2 C H6 H 1 7.8016 0.0000 . 1 . . . . A 2 C H6 . 31077 1 13 . 1 . 1 2 2 C H41 H 1 6.8078 0.0000 . 2 . . . . A 2 C H41 . 31077 1 14 . 1 . 1 2 2 C H42 H 1 8.5761 0.0000 . 2 . . . . A 2 C H42 . 31077 1 15 . 1 . 1 2 2 C C1' C 13 93.9417 0.0000 . 1 . . . . A 2 C C1' . 31077 1 16 . 1 . 1 2 2 C C5 C 13 97.6063 0.0000 . 1 . . . . A 2 C C5 . 31077 1 17 . 1 . 1 2 2 C C6 C 13 141.5921 0.0000 . 1 . . . . A 2 C C6 . 31077 1 18 . 1 . 1 3 3 G H1 H 1 13.1741 0.0000 . 1 . . . . A 3 G H1 . 31077 1 19 . 1 . 1 3 3 G H1' H 1 5.7940 0.0000 . 1 . . . . A 3 G H1' . 31077 1 20 . 1 . 1 3 3 G H2' H 1 4.5934 0.0000 . 1 . . . . A 3 G H2' . 31077 1 21 . 1 . 1 3 3 G H3' H 1 4.5192 0.0000 . 1 . . . . A 3 G H3' . 31077 1 22 . 1 . 1 3 3 G H8 H 1 7.5951 0.0000 . 1 . . . . A 3 G H8 . 31077 1 23 . 1 . 1 3 3 G C1' C 13 92.9157 0.0000 . 1 . . . . A 3 G C1' . 31077 1 24 . 1 . 1 3 3 G C8 C 13 136.1983 0.0000 . 1 . . . . A 3 G C8 . 31077 1 25 . 1 . 1 3 3 G N1 N 15 147.7495 0.0000 . 1 . . . . A 3 G N1 . 31077 1 26 . 1 . 1 4 4 U H1' H 1 5.4985 0.0000 . 1 . . . . A 4 U H1' . 31077 1 27 . 1 . 1 4 4 U H2' H 1 4.4303 0.0000 . 1 . . . . A 4 U H2' . 31077 1 28 . 1 . 1 4 4 U H3 H 1 14.2854 0.0000 . 1 . . . . A 4 U H3 . 31077 1 29 . 1 . 1 4 4 U H3' H 1 4.0893 0.0000 . 1 . . . . A 4 U H3' . 31077 1 30 . 1 . 1 4 4 U H4' H 1 3.9982 0.0000 . 1 . . . . A 4 U H4' . 31077 1 31 . 1 . 1 4 4 U H5 H 1 5.2350 0.0000 . 1 . . . . A 4 U H5 . 31077 1 32 . 1 . 1 4 4 U H6 H 1 7.5734 0.0000 . 1 . . . . A 4 U H6 . 31077 1 33 . 1 . 1 4 4 U C1' C 13 93.4703 0.0000 . 1 . . . . A 4 U C1' . 31077 1 34 . 1 . 1 4 4 U C5 C 13 103.2290 0.0000 . 1 . . . . A 4 U C5 . 31077 1 35 . 1 . 1 4 4 U C6 C 13 140.9843 0.0000 . 1 . . . . A 4 U C6 . 31077 1 36 . 1 . 1 4 4 U N3 N 15 162.9014 0.0000 . 1 . . . . A 4 U N3 . 31077 1 37 . 1 . 1 5 5 U H1' H 1 5.4345 0.0000 . 1 . . . . A 5 U H1' . 31077 1 38 . 1 . 1 5 5 U H2' H 1 4.4242 0.0000 . 1 . . . . A 5 U H2' . 31077 1 39 . 1 . 1 5 5 U H3 H 1 10.1536 0.0000 . 1 . . . . A 5 U H3 . 31077 1 40 . 1 . 1 5 5 U H3' H 1 4.2525 0.0000 . 1 . . . . A 5 U H3' . 31077 1 41 . 1 . 1 5 5 U H4' H 1 4.0982 0.0000 . 1 . . . . A 5 U H4' . 31077 1 42 . 1 . 1 5 5 U H5 H 1 5.5830 0.0000 . 1 . . . . A 5 U H5 . 31077 1 43 . 1 . 1 5 5 U H6 H 1 7.7098 0.0000 . 1 . . . . A 5 U H6 . 31077 1 44 . 1 . 1 5 5 U C1' C 13 94.6923 0.0000 . 1 . . . . A 5 U C1' . 31077 1 45 . 1 . 1 5 5 U C5 C 13 104.1808 0.0000 . 1 . . . . A 5 U C5 . 31077 1 46 . 1 . 1 5 5 U C6 C 13 141.9923 0.0000 . 1 . . . . A 5 U C6 . 31077 1 47 . 1 . 1 5 5 U N3 N 15 156.3644 0.0000 . 1 . . . . A 5 U N3 . 31077 1 48 . 1 . 1 6 6 U H1' H 1 5.6109 0.0000 . 1 . . . . A 6 U H1' . 31077 1 49 . 1 . 1 6 6 U H2' H 1 4.5340 0.0000 . 1 . . . . A 6 U H2' . 31077 1 50 . 1 . 1 6 6 U H3 H 1 13.8708 0.0000 . 1 . . . . A 6 U H3 . 31077 1 51 . 1 . 1 6 6 U H3' H 1 4.2282 0.0000 . 1 . . . . A 6 U H3' . 31077 1 52 . 1 . 1 6 6 U H4' H 1 4.2523 0.0000 . 1 . . . . A 6 U H4' . 31077 1 53 . 1 . 1 6 6 U H5 H 1 5.7022 0.0000 . 1 . . . . A 6 U H5 . 31077 1 54 . 1 . 1 6 6 U H6 H 1 8.0485 0.0000 . 1 . . . . A 6 U H6 . 31077 1 55 . 1 . 1 6 6 U C1' C 13 92.4493 0.0000 . 1 . . . . A 6 U C1' . 31077 1 56 . 1 . 1 6 6 U C5 C 13 103.6437 0.0000 . 1 . . . . A 6 U C5 . 31077 1 57 . 1 . 1 6 6 U C6 C 13 142.6064 0.0000 . 1 . . . . A 6 U C6 . 31077 1 58 . 1 . 1 6 6 U N3 N 15 162.3996 0.0000 . 1 . . . . A 6 U N3 . 31077 1 59 . 1 . 1 7 7 A H1' H 1 5.9760 0.0000 . 1 . . . . A 7 A H1' . 31077 1 60 . 1 . 1 7 7 A H2 H 1 7.1826 0.0000 . 1 . . . . A 7 A H2 . 31077 1 61 . 1 . 1 7 7 A H2' H 1 4.5307 0.0000 . 1 . . . . A 7 A H2' . 31077 1 62 . 1 . 1 7 7 A H8 H 1 8.2016 0.0000 . 1 . . . . A 7 A H8 . 31077 1 63 . 1 . 1 7 7 A H61 H 1 6.4950 0.0000 . 2 . . . . A 7 A H61 . 31077 1 64 . 1 . 1 7 7 A H62 H 1 7.6739 0.0000 . 2 . . . . A 7 A H62 . 31077 1 65 . 1 . 1 7 7 A C1' C 13 92.7802 0.0000 . 1 . . . . A 7 A C1' . 31077 1 66 . 1 . 1 7 7 A C2 C 13 153.4202 0.0000 . 1 . . . . A 7 A C2 . 31077 1 67 . 1 . 1 7 7 A C8 C 13 140.4006 0.0000 . 1 . . . . A 7 A C8 . 31077 1 68 . 1 . 1 8 8 U H1' H 1 5.4480 0.0000 . 1 . . . . A 8 U H1' . 31077 1 69 . 1 . 1 8 8 U H2' H 1 4.4451 0.0000 . 1 . . . . A 8 U H2' . 31077 1 70 . 1 . 1 8 8 U H3 H 1 13.2078 0.0000 . 1 . . . . A 8 U H3 . 31077 1 71 . 1 . 1 8 8 U H3' H 1 4.1560 0.0000 . 1 . . . . A 8 U H3' . 31077 1 72 . 1 . 1 8 8 U H5 H 1 5.0310 0.0000 . 1 . . . . A 8 U H5 . 31077 1 73 . 1 . 1 8 8 U H6 H 1 7.6345 0.0000 . 1 . . . . A 8 U H6 . 31077 1 74 . 1 . 1 8 8 U C1' C 13 93.1666 0.0000 . 1 . . . . A 8 U C1' . 31077 1 75 . 1 . 1 8 8 U C5 C 13 102.9371 0.0000 . 1 . . . . A 8 U C5 . 31077 1 76 . 1 . 1 8 8 U C6 C 13 141.4830 0.0000 . 1 . . . . A 8 U C6 . 31077 1 77 . 1 . 1 8 8 U N3 N 15 161.5438 0.0000 . 1 . . . . A 8 U N3 . 31077 1 78 . 1 . 1 9 9 A H1' H 1 5.9575 0.0000 . 1 . . . . A 9 A H1' . 31077 1 79 . 1 . 1 9 9 A H2 H 1 7.0012 0.0000 . 1 . . . . A 9 A H2 . 31077 1 80 . 1 . 1 9 9 A H2' H 1 4.4208 0.0000 . 1 . . . . A 9 A H2' . 31077 1 81 . 1 . 1 9 9 A H3' H 1 4.5602 0.0000 . 1 . . . . A 9 A H3' . 31077 1 82 . 1 . 1 9 9 A H8 H 1 8.0885 0.0000 . 1 . . . . A 9 A H8 . 31077 1 83 . 1 . 1 9 9 A C1' C 13 92.7845 0.0000 . 1 . . . . A 9 A C1' . 31077 1 84 . 1 . 1 9 9 A C2 C 13 153.1260 0.0000 . 1 . . . . A 9 A C2 . 31077 1 85 . 1 . 1 9 9 A C8 C 13 139.7655 0.0000 . 1 . . . . A 9 A C8 . 31077 1 86 . 1 . 1 10 10 U H1' H 1 5.3805 0.0000 . 1 . . . . A 10 U H1' . 31077 1 87 . 1 . 1 10 10 U H2' H 1 4.2921 0.0000 . 1 . . . . A 10 U H2' . 31077 1 88 . 1 . 1 10 10 U H3 H 1 13.1863 0.0000 . 1 . . . . A 10 U H3 . 31077 1 89 . 1 . 1 10 10 U H5 H 1 5.0310 0.0000 . 1 . . . . A 10 U H5 . 31077 1 90 . 1 . 1 10 10 U H6 H 1 7.5204 0.0000 . 1 . . . . A 10 U H6 . 31077 1 91 . 1 . 1 10 10 U C1' C 13 93.0114 0.0000 . 1 . . . . A 10 U C1' . 31077 1 92 . 1 . 1 10 10 U C5 C 13 102.9371 0.0000 . 1 . . . . A 10 U C5 . 31077 1 93 . 1 . 1 10 10 U C6 C 13 141.0452 0.0000 . 1 . . . . A 10 U C6 . 31077 1 94 . 1 . 1 10 10 U N3 N 15 161.5438 0.0000 . 1 . . . . A 10 U N3 . 31077 1 95 . 1 . 1 11 11 A H1' H 1 5.8282 0.0000 . 1 . . . . A 11 A H1' . 31077 1 96 . 1 . 1 11 11 A H2 H 1 6.7912 0.0000 . 1 . . . . A 11 A H2 . 31077 1 97 . 1 . 1 11 11 A H2' H 1 4.4396 0.0000 . 1 . . . . A 11 A H2' . 31077 1 98 . 1 . 1 11 11 A H8 H 1 7.9042 0.0000 . 1 . . . . A 11 A H8 . 31077 1 99 . 1 . 1 11 11 A C1' C 13 92.2642 0.0000 . 1 . . . . A 11 A C1' . 31077 1 100 . 1 . 1 11 11 A C2 C 13 153.0136 0.0000 . 1 . . . . A 11 A C2 . 31077 1 101 . 1 . 1 11 11 A C8 C 13 139.6819 0.0000 . 1 . . . . A 11 A C8 . 31077 1 102 . 1 . 1 12 12 A H1' H 1 5.6335 0.0000 . 1 . . . . A 12 A H1' . 31077 1 103 . 1 . 1 12 12 A H2 H 1 7.7470 0.0000 . 1 . . . . A 12 A H2 . 31077 1 104 . 1 . 1 12 12 A H2' H 1 4.4673 0.0000 . 1 . . . . A 12 A H2' . 31077 1 105 . 1 . 1 12 12 A H3' H 1 4.2227 0.0000 . 1 . . . . A 12 A H3' . 31077 1 106 . 1 . 1 12 12 A H8 H 1 7.7869 0.0000 . 1 . . . . A 12 A H8 . 31077 1 107 . 1 . 1 12 12 A C1' C 13 90.9706 0.0000 . 1 . . . . A 12 A C1' . 31077 1 108 . 1 . 1 12 12 A C2 C 13 154.8314 0.0000 . 1 . . . . A 12 A C2 . 31077 1 109 . 1 . 1 12 12 A C8 C 13 139.6865 0.0000 . 1 . . . . A 12 A C8 . 31077 1 110 . 1 . 1 13 13 C H1' H 1 5.4981 0.0000 . 1 . . . . A 13 C H1' . 31077 1 111 . 1 . 1 13 13 C H2' H 1 4.1332 0.0000 . 1 . . . . A 13 C H2' . 31077 1 112 . 1 . 1 13 13 C H3' H 1 4.4239 0.0000 . 1 . . . . A 13 C H3' . 31077 1 113 . 1 . 1 13 13 C H5 H 1 5.4787 0.0000 . 1 . . . . A 13 C H5 . 31077 1 114 . 1 . 1 13 13 C H6 H 1 7.4384 0.0000 . 1 . . . . A 13 C H6 . 31077 1 115 . 1 . 1 13 13 C C1' C 13 92.3695 0.0000 . 1 . . . . A 13 C C1' . 31077 1 116 . 1 . 1 13 13 C C5 C 13 98.1096 0.0000 . 1 . . . . A 13 C C5 . 31077 1 117 . 1 . 1 13 13 C C6 C 13 141.6913 0.0000 . 1 . . . . A 13 C C6 . 31077 1 118 . 1 . 1 14 14 A H1' H 1 5.8966 0.0000 . 1 . . . . A 14 A H1' . 31077 1 119 . 1 . 1 14 14 A H2 H 1 7.9012 0.0000 . 1 . . . . A 14 A H2 . 31077 1 120 . 1 . 1 14 14 A H2' H 1 4.5848 0.0000 . 1 . . . . A 14 A H2' . 31077 1 121 . 1 . 1 14 14 A H3' H 1 4.6964 0.0000 . 1 . . . . A 14 A H3' . 31077 1 122 . 1 . 1 14 14 A H4' H 1 4.3833 0.0000 . 1 . . . . A 14 A H4' . 31077 1 123 . 1 . 1 14 14 A H8 H 1 8.1727 0.0000 . 1 . . . . A 14 A H8 . 31077 1 124 . 1 . 1 14 14 A C1' C 13 90.1862 0.0000 . 1 . . . . A 14 A C1' . 31077 1 125 . 1 . 1 14 14 A C2 C 13 155.0931 0.0000 . 1 . . . . A 14 A C2 . 31077 1 126 . 1 . 1 14 14 A C8 C 13 141.8130 0.0000 . 1 . . . . A 14 A C8 . 31077 1 127 . 1 . 1 15 15 U H1' H 1 5.6471 0.0000 . 1 . . . . A 15 U H1' . 31077 1 128 . 1 . 1 15 15 U H2' H 1 4.1634 0.0000 . 1 . . . . A 15 U H2' . 31077 1 129 . 1 . 1 15 15 U H3' H 1 3.9484 0.0000 . 1 . . . . A 15 U H3' . 31077 1 130 . 1 . 1 15 15 U H4' H 1 4.4822 0.0000 . 1 . . . . A 15 U H4' . 31077 1 131 . 1 . 1 15 15 U H5 H 1 5.5786 0.0000 . 1 . . . . A 15 U H5 . 31077 1 132 . 1 . 1 15 15 U H6 H 1 7.5754 0.0000 . 1 . . . . A 15 U H6 . 31077 1 133 . 1 . 1 15 15 U C1' C 13 89.8740 0.0000 . 1 . . . . A 15 U C1' . 31077 1 134 . 1 . 1 15 15 U C5 C 13 105.0611 0.0000 . 1 . . . . A 15 U C5 . 31077 1 135 . 1 . 1 15 15 U C6 C 13 143.2590 0.0000 . 1 . . . . A 15 U C6 . 31077 1 136 . 1 . 1 16 16 G H1' H 1 5.5514 0.0000 . 1 . . . . A 16 G H1' . 31077 1 137 . 1 . 1 16 16 G H2' H 1 4.3262 0.0000 . 1 . . . . A 16 G H2' . 31077 1 138 . 1 . 1 16 16 G H3' H 1 4.1547 0.0000 . 1 . . . . A 16 G H3' . 31077 1 139 . 1 . 1 16 16 G H4' H 1 3.9514 0.0000 . 1 . . . . A 16 G H4' . 31077 1 140 . 1 . 1 16 16 G H8 H 1 7.7783 0.0000 . 1 . . . . A 16 G H8 . 31077 1 141 . 1 . 1 16 16 G C1' C 13 89.5343 0.0000 . 1 . . . . A 16 G C1' . 31077 1 142 . 1 . 1 16 16 G C8 C 13 139.4545 0.0000 . 1 . . . . A 16 G C8 . 31077 1 143 . 1 . 1 17 17 A H1' H 1 5.8553 0.0000 . 1 . . . . A 17 A H1' . 31077 1 144 . 1 . 1 17 17 A H2 H 1 7.8324 0.0000 . 1 . . . . A 17 A H2 . 31077 1 145 . 1 . 1 17 17 A H2' H 1 4.4422 0.0000 . 1 . . . . A 17 A H2' . 31077 1 146 . 1 . 1 17 17 A H3' H 1 4.1472 0.0000 . 1 . . . . A 17 A H3' . 31077 1 147 . 1 . 1 17 17 A H8 H 1 8.1757 0.0000 . 1 . . . . A 17 A H8 . 31077 1 148 . 1 . 1 17 17 A C1' C 13 90.3467 0.0000 . 1 . . . . A 17 A C1' . 31077 1 149 . 1 . 1 17 17 A C2 C 13 154.7733 0.0000 . 1 . . . . A 17 A C2 . 31077 1 150 . 1 . 1 17 17 A C8 C 13 141.8130 0.0000 . 1 . . . . A 17 A C8 . 31077 1 151 . 1 . 1 18 18 A H1' H 1 5.7586 0.0000 . 1 . . . . A 18 A H1' . 31077 1 152 . 1 . 1 18 18 A H2 H 1 7.7678 0.0000 . 1 . . . . A 18 A H2 . 31077 1 153 . 1 . 1 18 18 A H2' H 1 4.6255 0.0000 . 1 . . . . A 18 A H2' . 31077 1 154 . 1 . 1 18 18 A H3' H 1 4.4409 0.0000 . 1 . . . . A 18 A H3' . 31077 1 155 . 1 . 1 18 18 A H8 H 1 8.0292 0.0000 . 1 . . . . A 18 A H8 . 31077 1 156 . 1 . 1 18 18 A C1' C 13 90.8088 0.0000 . 1 . . . . A 18 A C1' . 31077 1 157 . 1 . 1 18 18 A C2 C 13 154.7137 0.0000 . 1 . . . . A 18 A C2 . 31077 1 158 . 1 . 1 18 18 A C8 C 13 140.7830 0.0000 . 1 . . . . A 18 A C8 . 31077 1 159 . 1 . 1 19 19 A H1' H 1 5.8096 0.0000 . 1 . . . . A 19 A H1' . 31077 1 160 . 1 . 1 19 19 A H2 H 1 7.9686 0.0000 . 1 . . . . A 19 A H2 . 31077 1 161 . 1 . 1 19 19 A H2' H 1 4.5927 0.0000 . 1 . . . . A 19 A H2' . 31077 1 162 . 1 . 1 19 19 A H3' H 1 4.5328 0.0000 . 1 . . . . A 19 A H3' . 31077 1 163 . 1 . 1 19 19 A H8 H 1 8.0680 0.0000 . 1 . . . . A 19 A H8 . 31077 1 164 . 1 . 1 19 19 A C1' C 13 90.5890 0.0000 . 1 . . . . A 19 A C1' . 31077 1 165 . 1 . 1 19 19 A C2 C 13 155.0651 0.0000 . 1 . . . . A 19 A C2 . 31077 1 166 . 1 . 1 19 19 A C8 C 13 140.7018 0.0000 . 1 . . . . A 19 A C8 . 31077 1 167 . 1 . 1 20 20 U H1' H 1 5.5012 0.0000 . 1 . . . . A 20 U H1' . 31077 1 168 . 1 . 1 20 20 U H2' H 1 4.5262 0.0000 . 1 . . . . A 20 U H2' . 31077 1 169 . 1 . 1 20 20 U H5 H 1 5.6827 0.0000 . 1 . . . . A 20 U H5 . 31077 1 170 . 1 . 1 20 20 U H6 H 1 7.7942 0.0000 . 1 . . . . A 20 U H6 . 31077 1 171 . 1 . 1 20 20 U C1' C 13 92.8059 0.0000 . 1 . . . . A 20 U C1' . 31077 1 172 . 1 . 1 20 20 U C5 C 13 104.1711 0.0000 . 1 . . . . A 20 U C5 . 31077 1 173 . 1 . 1 20 20 U C6 C 13 142.3656 0.0000 . 1 . . . . A 20 U C6 . 31077 1 174 . 1 . 1 21 21 A H1' H 1 5.9575 0.0000 . 1 . . . . A 21 A H1' . 31077 1 175 . 1 . 1 21 21 A H2 H 1 7.0854 0.0000 . 1 . . . . A 21 A H2 . 31077 1 176 . 1 . 1 21 21 A H2' H 1 4.4932 0.0000 . 1 . . . . A 21 A H2' . 31077 1 177 . 1 . 1 21 21 A H3' H 1 4.1483 0.0000 . 1 . . . . A 21 A H3' . 31077 1 178 . 1 . 1 21 21 A H8 H 1 8.2407 0.0000 . 1 . . . . A 21 A H8 . 31077 1 179 . 1 . 1 21 21 A H61 H 1 6.5649 0.0000 . 2 . . . . A 21 A H61 . 31077 1 180 . 1 . 1 21 21 A H62 H 1 7.4534 0.0000 . 2 . . . . A 21 A H62 . 31077 1 181 . 1 . 1 21 21 A C1' C 13 92.7845 0.0000 . 1 . . . . A 21 A C1' . 31077 1 182 . 1 . 1 21 21 A C2 C 13 153.0294 0.0000 . 1 . . . . A 21 A C2 . 31077 1 183 . 1 . 1 21 21 A C8 C 13 140.4086 0.0000 . 1 . . . . A 21 A C8 . 31077 1 184 . 1 . 1 22 22 U H1' H 1 5.3904 0.0000 . 1 . . . . A 22 U H1' . 31077 1 185 . 1 . 1 22 22 U H2' H 1 4.4084 0.0000 . 1 . . . . A 22 U H2' . 31077 1 186 . 1 . 1 22 22 U H3 H 1 13.1930 0.0000 . 1 . . . . A 22 U H3 . 31077 1 187 . 1 . 1 22 22 U H5 H 1 5.0482 0.0000 . 1 . . . . A 22 U H5 . 31077 1 188 . 1 . 1 22 22 U H6 H 1 7.5855 0.0000 . 1 . . . . A 22 U H6 . 31077 1 189 . 1 . 1 22 22 U C1' C 13 93.0345 0.0000 . 1 . . . . A 22 U C1' . 31077 1 190 . 1 . 1 22 22 U C6 C 13 141.2276 0.0000 . 1 . . . . A 22 U C6 . 31077 1 191 . 1 . 1 22 22 U N3 N 15 161.5438 0.0000 . 1 . . . . A 22 U N3 . 31077 1 192 . 1 . 1 23 23 A H1' H 1 5.9575 0.0000 . 1 . . . . A 23 A H1' . 31077 1 193 . 1 . 1 23 23 A H2 H 1 6.9971 0.0000 . 1 . . . . A 23 A H2 . 31077 1 194 . 1 . 1 23 23 A H8 H 1 8.0656 0.0000 . 1 . . . . A 23 A H8 . 31077 1 195 . 1 . 1 23 23 A C1' C 13 92.7845 0.0000 . 1 . . . . A 23 A C1' . 31077 1 196 . 1 . 1 23 23 A C2 C 13 153.1260 0.0000 . 1 . . . . A 23 A C2 . 31077 1 197 . 1 . 1 23 23 A C8 C 13 139.7655 0.0000 . 1 . . . . A 23 A C8 . 31077 1 198 . 1 . 1 24 24 U H1' H 1 5.3962 0.0000 . 1 . . . . A 24 U H1' . 31077 1 199 . 1 . 1 24 24 U H2' H 1 4.4998 0.0000 . 1 . . . . A 24 U H2' . 31077 1 200 . 1 . 1 24 24 U H3 H 1 12.9576 0.0000 . 1 . . . . A 24 U H3 . 31077 1 201 . 1 . 1 24 24 U H3' H 1 4.1279 0.0000 . 1 . . . . A 24 U H3' . 31077 1 202 . 1 . 1 24 24 U H5 H 1 5.0342 0.0000 . 1 . . . . A 24 U H5 . 31077 1 203 . 1 . 1 24 24 U H6 H 1 7.5568 0.0000 . 1 . . . . A 24 U H6 . 31077 1 204 . 1 . 1 24 24 U C1' C 13 93.0345 0.0000 . 1 . . . . A 24 U C1' . 31077 1 205 . 1 . 1 24 24 U C6 C 13 141.1047 0.0000 . 1 . . . . A 24 U C6 . 31077 1 206 . 1 . 1 24 24 U N3 N 15 160.8682 0.0000 . 1 . . . . A 24 U N3 . 31077 1 207 . 1 . 1 25 25 A H1' H 1 5.9151 0.0000 . 1 . . . . A 25 A H1' . 31077 1 208 . 1 . 1 25 25 A H2 H 1 6.9431 0.0000 . 1 . . . . A 25 A H2 . 31077 1 209 . 1 . 1 25 25 A H8 H 1 7.9469 0.0000 . 1 . . . . A 25 A H8 . 31077 1 210 . 1 . 1 25 25 A H61 H 1 6.5209 0.0000 . 2 . . . . A 25 A H61 . 31077 1 211 . 1 . 1 25 25 A H62 H 1 7.3941 0.0000 . 2 . . . . A 25 A H62 . 31077 1 212 . 1 . 1 25 25 A C1' C 13 92.7855 0.0000 . 1 . . . . A 25 A C1' . 31077 1 213 . 1 . 1 25 25 A C2 C 13 152.6974 0.0000 . 1 . . . . A 25 A C2 . 31077 1 214 . 1 . 1 25 25 A C8 C 13 139.4042 0.0000 . 1 . . . . A 25 A C8 . 31077 1 215 . 1 . 1 26 26 U H1' H 1 5.1128 0.0000 . 1 . . . . A 26 U H1' . 31077 1 216 . 1 . 1 26 26 U H2' H 1 3.9047 0.0000 . 1 . . . . A 26 U H2' . 31077 1 217 . 1 . 1 26 26 U H3 H 1 10.4732 0.0000 . 1 . . . . A 26 U H3 . 31077 1 218 . 1 . 1 26 26 U H3' H 1 4.3882 0.0000 . 1 . . . . A 26 U H3' . 31077 1 219 . 1 . 1 26 26 U H4' H 1 4.0476 0.0000 . 1 . . . . A 26 U H4' . 31077 1 220 . 1 . 1 26 26 U H5 H 1 5.0520 0.0000 . 1 . . . . A 26 U H5 . 31077 1 221 . 1 . 1 26 26 U H6 H 1 7.2230 0.0000 . 1 . . . . A 26 U H6 . 31077 1 222 . 1 . 1 26 26 U C1' C 13 93.8576 0.0000 . 1 . . . . A 26 U C1' . 31077 1 223 . 1 . 1 26 26 U C5 C 13 103.7237 0.0000 . 1 . . . . A 26 U C5 . 31077 1 224 . 1 . 1 26 26 U C6 C 13 140.3380 0.0000 . 1 . . . . A 26 U C6 . 31077 1 225 . 1 . 1 26 26 U N3 N 15 157.1693 0.0000 . 1 . . . . A 26 U N3 . 31077 1 226 . 1 . 1 27 27 A H1' H 1 5.9047 0.0000 . 1 . . . . A 27 A H1' . 31077 1 227 . 1 . 1 27 27 A H2 H 1 7.8025 0.0000 . 1 . . . . A 27 A H2 . 31077 1 228 . 1 . 1 27 27 A H2' H 1 4.1669 0.0000 . 1 . . . . A 27 A H2' . 31077 1 229 . 1 . 1 27 27 A H3' H 1 3.9171 0.0000 . 1 . . . . A 27 A H3' . 31077 1 230 . 1 . 1 27 27 A H4' H 1 4.0553 0.0000 . 1 . . . . A 27 A H4' . 31077 1 231 . 1 . 1 27 27 A H8 H 1 8.2057 0.0000 . 1 . . . . A 27 A H8 . 31077 1 232 . 1 . 1 27 27 A H61 H 1 6.5176 0.0000 . 2 . . . . A 27 A H61 . 31077 1 233 . 1 . 1 27 27 A C1' C 13 90.0664 0.0000 . 1 . . . . A 27 A C1' . 31077 1 234 . 1 . 1 27 27 A C2 C 13 153.8788 0.0000 . 1 . . . . A 27 A C2 . 31077 1 235 . 1 . 1 27 27 A C8 C 13 140.3350 0.0000 . 1 . . . . A 27 A C8 . 31077 1 236 . 1 . 1 28 28 C H1' H 1 5.4584 0.0000 . 1 . . . . A 28 C H1' . 31077 1 237 . 1 . 1 28 28 C H2' H 1 4.4080 0.0000 . 1 . . . . A 28 C H2' . 31077 1 238 . 1 . 1 28 28 C H3' H 1 4.2005 0.0000 . 1 . . . . A 28 C H3' . 31077 1 239 . 1 . 1 28 28 C H4' H 1 4.6008 0.0000 . 1 . . . . A 28 C H4' . 31077 1 240 . 1 . 1 28 28 C H5 H 1 5.1257 0.0000 . 1 . . . . A 28 C H5 . 31077 1 241 . 1 . 1 28 28 C H6 H 1 7.4366 0.0000 . 1 . . . . A 28 C H6 . 31077 1 242 . 1 . 1 28 28 C H41 H 1 6.7523 0.0000 . 2 . . . . A 28 C H41 . 31077 1 243 . 1 . 1 28 28 C H42 H 1 8.3030 0.0000 . 2 . . . . A 28 C H42 . 31077 1 244 . 1 . 1 28 28 C C1' C 13 94.0658 0.0000 . 1 . . . . A 28 C C1' . 31077 1 245 . 1 . 1 28 28 C C5 C 13 97.8191 0.0000 . 1 . . . . A 28 C C5 . 31077 1 246 . 1 . 1 28 28 C C6 C 13 141.3363 0.0000 . 1 . . . . A 28 C C6 . 31077 1 247 . 1 . 1 29 29 G H1 H 1 13.0923 0.0000 . 1 . . . . A 29 G H1 . 31077 1 248 . 1 . 1 29 29 G H1' H 1 5.7611 0.0000 . 1 . . . . A 29 G H1' . 31077 1 249 . 1 . 1 29 29 G H2' H 1 3.9724 0.0000 . 1 . . . . A 29 G H2' . 31077 1 250 . 1 . 1 29 29 G H3' H 1 4.1531 0.0000 . 1 . . . . A 29 G H3' . 31077 1 251 . 1 . 1 29 29 G H4' H 1 4.4009 0.0000 . 1 . . . . A 29 G H4' . 31077 1 252 . 1 . 1 29 29 G H8 H 1 7.5812 0.0000 . 1 . . . . A 29 G H8 . 31077 1 253 . 1 . 1 29 29 G C1' C 13 92.8222 0.0000 . 1 . . . . A 29 G C1' . 31077 1 254 . 1 . 1 29 29 G C8 C 13 136.1983 0.0000 . 1 . . . . A 29 G C8 . 31077 1 255 . 1 . 1 29 29 G N1 N 15 147.3699 0.0000 . 1 . . . . A 29 G N1 . 31077 1 256 . 1 . 1 30 30 C H1' H 1 5.2550 0.0000 . 1 . . . . A 30 C H1' . 31077 1 257 . 1 . 1 30 30 C H2' H 1 4.1519 0.0000 . 1 . . . . A 30 C H2' . 31077 1 258 . 1 . 1 30 30 C H3' H 1 4.3979 0.0000 . 1 . . . . A 30 C H3' . 31077 1 259 . 1 . 1 30 30 C H4' H 1 3.9735 0.0000 . 1 . . . . A 30 C H4' . 31077 1 260 . 1 . 1 30 30 C H5 H 1 5.2752 0.0000 . 1 . . . . A 30 C H5 . 31077 1 261 . 1 . 1 30 30 C H6 H 1 7.5173 0.0000 . 1 . . . . A 30 C H6 . 31077 1 262 . 1 . 1 30 30 C H41 H 1 6.9647 0.0000 . 2 . . . . A 30 C H41 . 31077 1 263 . 1 . 1 30 30 C H42 H 1 8.3589 0.0000 . 2 . . . . A 30 C H42 . 31077 1 264 . 1 . 1 30 30 C C5 C 13 97.7097 0.0000 . 1 . . . . A 30 C C5 . 31077 1 265 . 1 . 1 30 30 C C6 C 13 141.3892 0.0000 . 1 . . . . A 30 C C6 . 31077 1 stop_ save_