data_52575 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52575 _Entry.Title ; D43m3 apo-form ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-07-31 _Entry.Accession_date 2024-07-31 _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 _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 Yun-Tzai Lee . . . . 52575 2 Jason Stagno . . . . 52575 3 Justin Deme . . . . 52575 4 Vibha Dwivedi . . . . 52575 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 52575 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 46 52575 '1H chemical shifts' 40 52575 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 . . 2026-02-23 . original BMRB . 52575 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52574 'D43m3 holo-form' 52575 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52575 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 40071935 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural investigation of an RNA device that regulates PD-1 expression in mammalian cells ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic acids research' _Citation.Journal_volume 53 _Citation.Journal_issue 5 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1362-4962 _Citation.Journal_CSD . _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 gkaf156 _Citation.Page_last gkaf156 _Citation.Year 2025 _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 Jason Stagno J. R. . . 52575 1 2 Justin Deme J. C. . . 52575 1 3 Vibha Dwivedi V. . . . 52575 1 4 Yun-Tzai Lee Y. T. . . 52575 1 5 'Hyun Kyung' Lee H. K. . . 52575 1 6 Ping Yu P. . . . 52575 1 7 Szu-Yun Chen S. Y. . . 52575 1 8 Lixin Fan L. . . . 52575 1 9 Maximilia Degenhardt . . . . 52575 1 10 Raj Chari R. . . . 52575 1 11 Howard Young H. A. . . 52575 1 12 Susan Lea S. M. . . 52575 1 13 Yun-Xing Wang Y. X. . . 52575 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52575 _Assembly.ID 1 _Assembly.Name 'D43m3 RNA apo-state' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 D43m3 1 $entity_1 . . yes native no no . . . 52575 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52575 _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 . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GCAGGUACAUCCAGCUGAUG AGUCCCAAAUAGGACAAAAA GGGAGAGGUGAAGAAUACGA CCACCUAGGCUCGAAAGAGC CUAAAACAUACCUUUCCUGG AUUCCUGC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 108 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _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 8 G . 52575 1 2 9 C . 52575 1 3 10 A . 52575 1 4 11 G . 52575 1 5 12 G . 52575 1 6 13 U . 52575 1 7 14 A . 52575 1 8 15 C . 52575 1 9 16 A . 52575 1 10 17 U . 52575 1 11 18 C . 52575 1 12 19 C . 52575 1 13 20 A . 52575 1 14 21 G . 52575 1 15 22 C . 52575 1 16 23 U . 52575 1 17 24 G . 52575 1 18 25 A . 52575 1 19 26 U . 52575 1 20 27 G . 52575 1 21 28 A . 52575 1 22 29 G . 52575 1 23 30 U . 52575 1 24 31 C . 52575 1 25 32 C . 52575 1 26 33 C . 52575 1 27 34 A . 52575 1 28 35 A . 52575 1 29 36 A . 52575 1 30 37 U . 52575 1 31 38 A . 52575 1 32 39 G . 52575 1 33 40 G . 52575 1 34 41 A . 52575 1 35 42 C . 52575 1 36 43 A . 52575 1 37 44 A . 52575 1 38 45 A . 52575 1 39 46 A . 52575 1 40 47 A . 52575 1 41 48 G . 52575 1 42 49 G . 52575 1 43 50 G . 52575 1 44 51 A . 52575 1 45 52 G . 52575 1 46 53 A . 52575 1 47 54 G . 52575 1 48 55 G . 52575 1 49 56 U . 52575 1 50 57 G . 52575 1 51 58 A . 52575 1 52 59 A . 52575 1 53 60 G . 52575 1 54 61 A . 52575 1 55 62 A . 52575 1 56 63 U . 52575 1 57 64 A . 52575 1 58 65 C . 52575 1 59 66 G . 52575 1 60 67 A . 52575 1 61 68 C . 52575 1 62 69 C . 52575 1 63 70 A . 52575 1 64 71 C . 52575 1 65 72 C . 52575 1 66 73 U . 52575 1 67 74 A . 52575 1 68 75 G . 52575 1 69 76 G . 52575 1 70 77 C . 52575 1 71 78 U . 52575 1 72 79 C . 52575 1 73 80 G . 52575 1 74 81 A . 52575 1 75 82 A . 52575 1 76 83 A . 52575 1 77 84 G . 52575 1 78 85 A . 52575 1 79 86 G . 52575 1 80 87 C . 52575 1 81 88 C . 52575 1 82 89 U . 52575 1 83 90 A . 52575 1 84 91 A . 52575 1 85 92 A . 52575 1 86 93 A . 52575 1 87 94 C . 52575 1 88 95 A . 52575 1 89 96 U . 52575 1 90 97 A . 52575 1 91 98 C . 52575 1 92 99 C . 52575 1 93 100 U . 52575 1 94 101 U . 52575 1 95 102 U . 52575 1 96 103 C . 52575 1 97 104 C . 52575 1 98 105 U . 52575 1 99 106 G . 52575 1 100 107 G . 52575 1 101 108 A . 52575 1 102 109 U . 52575 1 103 110 U . 52575 1 104 111 C . 52575 1 105 112 C . 52575 1 106 113 U . 52575 1 107 114 G . 52575 1 108 115 C . 52575 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 52575 1 . C 2 2 52575 1 . A 3 3 52575 1 . G 4 4 52575 1 . G 5 5 52575 1 . U 6 6 52575 1 . A 7 7 52575 1 . C 8 8 52575 1 . A 9 9 52575 1 . U 10 10 52575 1 . C 11 11 52575 1 . C 12 12 52575 1 . A 13 13 52575 1 . G 14 14 52575 1 . C 15 15 52575 1 . U 16 16 52575 1 . G 17 17 52575 1 . A 18 18 52575 1 . U 19 19 52575 1 . G 20 20 52575 1 . A 21 21 52575 1 . G 22 22 52575 1 . U 23 23 52575 1 . C 24 24 52575 1 . C 25 25 52575 1 . C 26 26 52575 1 . A 27 27 52575 1 . A 28 28 52575 1 . A 29 29 52575 1 . U 30 30 52575 1 . A 31 31 52575 1 . G 32 32 52575 1 . G 33 33 52575 1 . A 34 34 52575 1 . C 35 35 52575 1 . A 36 36 52575 1 . A 37 37 52575 1 . A 38 38 52575 1 . A 39 39 52575 1 . A 40 40 52575 1 . G 41 41 52575 1 . G 42 42 52575 1 . G 43 43 52575 1 . A 44 44 52575 1 . G 45 45 52575 1 . A 46 46 52575 1 . G 47 47 52575 1 . G 48 48 52575 1 . U 49 49 52575 1 . G 50 50 52575 1 . A 51 51 52575 1 . A 52 52 52575 1 . G 53 53 52575 1 . A 54 54 52575 1 . A 55 55 52575 1 . U 56 56 52575 1 . A 57 57 52575 1 . C 58 58 52575 1 . G 59 59 52575 1 . A 60 60 52575 1 . C 61 61 52575 1 . C 62 62 52575 1 . A 63 63 52575 1 . C 64 64 52575 1 . C 65 65 52575 1 . U 66 66 52575 1 . A 67 67 52575 1 . G 68 68 52575 1 . G 69 69 52575 1 . C 70 70 52575 1 . U 71 71 52575 1 . C 72 72 52575 1 . G 73 73 52575 1 . A 74 74 52575 1 . A 75 75 52575 1 . A 76 76 52575 1 . G 77 77 52575 1 . A 78 78 52575 1 . G 79 79 52575 1 . C 80 80 52575 1 . C 81 81 52575 1 . U 82 82 52575 1 . A 83 83 52575 1 . A 84 84 52575 1 . A 85 85 52575 1 . A 86 86 52575 1 . C 87 87 52575 1 . A 88 88 52575 1 . U 89 89 52575 1 . A 90 90 52575 1 . C 91 91 52575 1 . C 92 92 52575 1 . U 93 93 52575 1 . U 94 94 52575 1 . U 95 95 52575 1 . C 96 96 52575 1 . C 97 97 52575 1 . U 98 98 52575 1 . G 99 99 52575 1 . G 100 100 52575 1 . A 101 101 52575 1 . U 102 102 52575 1 . U 103 103 52575 1 . C 104 104 52575 1 . C 105 105 52575 1 . U 106 106 52575 1 . G 107 107 52575 1 . C 108 108 52575 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 52575 _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 . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . 52575 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 52575 _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 . 'enzymatic semisynthesis' . . . . . . . . . . . . . . . . 52575 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52575 _Sample.ID 1 _Sample.Name 'D43m3 apo-state' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 'D43m3 RNA apo-state' '[U-99% 15N]' . . 1 $entity_1 . . 300 . . uM . . . . 52575 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 52575 _Sample_condition_list.ID 1 _Sample_condition_list.Name apo-state _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' 0.02 . M 52575 1 pH 6.5 . pH 52575 1 pressure 1 . atm 52575 1 temperature 303 . K 52575 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52575 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52575 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52575 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52575 2 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 52575 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance III 600' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 52575 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Bruker Avance III 800' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 52575 _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-15N TROSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52575 1 2 '2D HNN COSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52575 1 3 '2D 1H-1H NOESY' no . no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52575 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 52575 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name '1H 15N' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 52575 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.1 . . . . . 52575 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 52575 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name '1H 15N' _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-15N TROSY' . . . 52575 1 2 '2D HNN COSY' . . . 52575 1 3 '2D 1H-1H NOESY' . . . 52575 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52575 1 2 $software_2 . . 52575 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 12.781 0.000 . 9 . 1 . . . 8 G H1 . 52575 1 2 . 1 . 1 1 1 G N1 N 15 147.672 0.000 . 9 . 1 . . . 8 G N1 . 52575 1 3 . 1 . 1 4 4 G H1 H 1 12.781 0.000 . 9 . 1 . . . 11 G H1 . 52575 1 4 . 1 . 1 4 4 G N1 N 15 147.672 0.000 . 9 . 1 . . . 11 G N1 . 52575 1 5 . 1 . 1 5 5 G H1 H 1 13.064 0.000 . 9 . 1 . . . 12 G H1 . 52575 1 6 . 1 . 1 5 5 G N1 N 15 148.842 0.000 . 9 . 1 . . . 12 G N1 . 52575 1 7 . 1 . 1 6 6 U H3 H 1 12.376 0.000 . 9 . 2 . . . 13 U H3 . 52575 1 8 . 1 . 1 6 6 U N3 N 15 161.145 0.000 . 9 . 2 . . . 13 U N3 . 52575 1 9 . 1 . 1 10 10 U H3 H 1 13.979 0.005 . 9 . 2 . . . 17 U H3 . 52575 1 10 . 1 . 1 10 10 U N3 N 15 163.184 0.065 . 9 . 2 . . . 17 U N3 . 52575 1 11 . 1 . 1 13 13 A N1 N 15 221.723 0.000 . 9 . 1 . . . 20 A N1 . 52575 1 12 . 1 . 1 14 14 G H1 H 1 12.370 0.000 . 9 . 1 . . . 21 G H1 . 52575 1 13 . 1 . 1 14 14 G N1 N 15 147.522 0.000 . 9 . 1 . . . 21 G N1 . 52575 1 14 . 1 . 1 20 20 G H1 H 1 12.857 0.000 . 9 . 1 . . . 27 G H1 . 52575 1 15 . 1 . 1 20 20 G N1 N 15 148.410 0.000 . 9 . 1 . . . 27 G N1 . 52575 1 16 . 1 . 1 22 22 G H1 H 1 13.361 0.000 . 9 . 1 . . . 29 G H1 . 52575 1 17 . 1 . 1 22 22 G N1 N 15 148.775 0.000 . 9 . 1 . . . 29 G N1 . 52575 1 18 . 1 . 1 23 23 U H3 H 1 13.597 0.000 . 9 . 1 . . . 30 U H3 . 52575 1 19 . 1 . 1 23 23 U N3 N 15 162.717 0.000 . 9 . 1 . . . 30 U N3 . 52575 1 20 . 1 . 1 32 32 G H1 H 1 12.314 0.000 . 9 . 1 . . . 39 G H1 . 52575 1 21 . 1 . 1 32 32 G N1 N 15 147.783 0.000 . 9 . 1 . . . 39 G N1 . 52575 1 22 . 1 . 1 33 33 G H1 H 1 11.879 0.000 . 9 . 1 . . . 40 G H1 . 52575 1 23 . 1 . 1 33 33 G N1 N 15 146.670 0.000 . 9 . 1 . . . 40 G N1 . 52575 1 24 . 1 . 1 41 41 G H1 H 1 10.723 0.000 . 9 . 1 . . . 48 G H1 . 52575 1 25 . 1 . 1 41 41 G N1 N 15 143.933 0.000 . 9 . 1 . . . 48 G N1 . 52575 1 26 . 1 . 1 42 42 G H1 H 1 12.045 0.000 . 9 . 1 . . . 49 G H1 . 52575 1 27 . 1 . 1 42 42 G N1 N 15 147.388 0.000 . 9 . 1 . . . 49 G N1 . 52575 1 28 . 1 . 1 43 43 G H1 H 1 12.761 0.000 . 9 . 1 . . . 50 G H1 . 52575 1 29 . 1 . 1 43 43 G N1 N 15 147.833 0.000 . 9 . 1 . . . 50 G N1 . 52575 1 30 . 1 . 1 45 45 G H1 H 1 10.382 0.000 . 9 . 1 . . . 52 G H1 . 52575 1 31 . 1 . 1 45 45 G N1 N 15 146.431 0.000 . 9 . 1 . . . 52 G N1 . 52575 1 32 . 1 . 1 47 47 G H1 H 1 12.965 0.000 . 9 . 1 . . . 54 G H1 . 52575 1 33 . 1 . 1 47 47 G N1 N 15 148.029 0.000 . 9 . 1 . . . 54 G N1 . 52575 1 34 . 1 . 1 48 48 G H1 H 1 13.160 0.000 . 9 . 1 . . . 55 G H1 . 52575 1 35 . 1 . 1 48 48 G N1 N 15 148.650 0.000 . 9 . 1 . . . 55 G N1 . 52575 1 36 . 1 . 1 49 49 U H3 H 1 13.618 0.000 . 9 . 1 . . . 56 U H3 . 52575 1 37 . 1 . 1 49 49 U N3 N 15 162.327 0.000 . 9 . 1 . . . 56 U N3 . 52575 1 38 . 1 . 1 50 50 G H1 H 1 11.879 0.000 . 9 . 1 . . . 57 G H1 . 52575 1 39 . 1 . 1 50 50 G N1 N 15 146.670 0.000 . 9 . 1 . . . 57 G N1 . 52575 1 40 . 1 . 1 66 66 U H3 H 1 12.708 0.000 . 9 . 1 . . . 73 U H3 . 52575 1 41 . 1 . 1 66 66 U N3 N 15 162.155 0.000 . 9 . 1 . . . 73 U N3 . 52575 1 42 . 1 . 1 68 68 G H1 H 1 12.781 0.000 . 9 . 1 . . . 75 G H1 . 52575 1 43 . 1 . 1 68 68 G N1 N 15 147.672 0.000 . 9 . 1 . . . 75 G N1 . 52575 1 44 . 1 . 1 69 69 G H1 H 1 13.196 0.005 . 9 . 3 . . . 76 G H1 . 52575 1 45 . 1 . 1 69 69 G N1 N 15 149.329 0.025 . 9 . 2 . . . 76 G N1 . 52575 1 46 . 1 . 1 70 70 C N3 N 15 198.579 0.000 . 9 . 1 . . . 77 C N3 . 52575 1 47 . 1 . 1 71 71 U H3 H 1 14.003 0.017 . 9 . 3 . . . 78 U H3 . 52575 1 48 . 1 . 1 71 71 U N3 N 15 163.337 0.004 . 9 . 2 . . . 78 U N3 . 52575 1 49 . 1 . 1 72 72 C N3 N 15 196.569 0.000 . 9 . 1 . . . 79 C N3 . 52575 1 50 . 1 . 1 77 77 G H1 H 1 12.050 0.006 . 9 . 3 . . . 84 G H1 . 52575 1 51 . 1 . 1 77 77 G N1 N 15 147.076 0.010 . 9 . 2 . . . 84 G N1 . 52575 1 52 . 1 . 1 79 79 G H1 H 1 13.331 0.011 . 9 . 3 . . . 86 G H1 . 52575 1 53 . 1 . 1 79 79 G N1 N 15 149.046 0.019 . 9 . 2 . . . 86 G N1 . 52575 1 54 . 1 . 1 80 80 C N3 N 15 198.335 0.000 . 9 . 1 . . . 87 C N3 . 52575 1 55 . 1 . 1 82 82 U H3 H 1 13.632 0.003 . 9 . 2 . . . 89 U H3 . 52575 1 56 . 1 . 1 82 82 U N3 N 15 162.379 0.009 . 9 . 2 . . . 89 U N3 . 52575 1 57 . 1 . 1 92 92 C N3 N 15 198.541 0.000 . 9 . 1 . . . 99 C N3 . 52575 1 58 . 1 . 1 93 93 U H3 H 1 11.380 0.000 . 9 . 1 . . . 100 U H3 . 52575 1 59 . 1 . 1 93 93 U N3 N 15 158.231 0.000 . 9 . 1 . . . 100 U N3 . 52575 1 60 . 1 . 1 94 94 U H3 H 1 13.974 0.000 . 9 . 1 . . . 101 U H3 . 52575 1 61 . 1 . 1 94 94 U N3 N 15 163.119 0.000 . 9 . 1 . . . 101 U N3 . 52575 1 62 . 1 . 1 98 98 U H3 H 1 14.018 0.001 . 9 . 2 . . . 105 U H3 . 52575 1 63 . 1 . 1 98 98 U N3 N 15 162.816 0.000 . 9 . 1 . . . 105 U N3 . 52575 1 64 . 1 . 1 99 99 G H1 H 1 12.322 0.000 . 9 . 1 . . . 106 G H1 . 52575 1 65 . 1 . 1 99 99 G N1 N 15 147.960 0.000 . 9 . 1 . . . 106 G N1 . 52575 1 66 . 1 . 1 100 100 G H1 H 1 12.326 0.009 . 9 . 2 . . . 107 G H1 . 52575 1 67 . 1 . 1 100 100 G N1 N 15 147.123 0.000 . 9 . 1 . . . 107 G N1 . 52575 1 68 . 1 . 1 101 101 A N1 N 15 223.474 0.000 . 9 . 1 . . . 108 A N1 . 52575 1 69 . 1 . 1 102 102 U H3 H 1 13.800 0.000 . 9 . 1 . . . 109 U H3 . 52575 1 70 . 1 . 1 102 102 U N3 N 15 162.118 0.000 . 9 . 1 . . . 109 U N3 . 52575 1 71 . 1 . 1 103 103 U H3 H 1 13.190 0.000 . 9 . 1 . . . 110 U H3 . 52575 1 72 . 1 . 1 103 103 U N3 N 15 161.167 0.000 . 9 . 1 . . . 110 U N3 . 52575 1 73 . 1 . 1 106 106 U H3 H 1 13.335 0.002 . 9 . 2 . . . 113 U H3 . 52575 1 74 . 1 . 1 106 106 U N3 N 15 162.334 0.006 . 9 . 2 . . . 113 U N3 . 52575 1 75 . 1 . 1 107 107 G H1 H 1 12.573 0.006 . 9 . 2 . . . 114 G H1 . 52575 1 76 . 1 . 1 107 107 G N1 N 15 147.970 0.027 . 9 . 2 . . . 114 G N1 . 52575 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 52575 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name '1H 15N' _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-15N TROSY' . . . 52575 2 2 '2D HNN COSY' . . . 52575 2 3 '2D 1H-1H NOESY' . . . 52575 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52575 2 2 $software_2 . . 52575 2 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 41 41 G H1 H 1 9.459 0.000 . 9 . 1 . . . 48 G H1 . 52575 2 2 . 1 . 1 41 41 G N1 N 15 145.475 0.000 . 9 . 1 . . . 48 G N1 . 52575 2 3 . 1 . 1 94 94 U H3 H 1 10.827 0.000 . 9 . 1 . . . 101 U H3 . 52575 2 4 . 1 . 1 94 94 U N3 N 15 157.340 0.000 . 9 . 1 . . . 101 U N3 . 52575 2 5 . 1 . 1 95 95 U H3 H 1 13.699 0.000 . 9 . 1 . . . 102 U H3 . 52575 2 6 . 1 . 1 95 95 U N3 N 15 161.975 0.000 . 9 . 1 . . . 102 U N3 . 52575 2 7 . 1 . 1 99 99 G H1 H 1 12.444 0.000 . 9 . 1 . . . 106 G H1 . 52575 2 8 . 1 . 1 99 99 G N1 N 15 148.344 0.000 . 9 . 1 . . . 106 G N1 . 52575 2 9 . 1 . 1 103 103 U H3 H 1 13.263 0.000 . 9 . 1 . . . 110 U H3 . 52575 2 10 . 1 . 1 103 103 U N3 N 15 161.241 0.000 . 9 . 1 . . . 110 U N3 . 52575 2 stop_ save_