data_53449 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53449 _Entry.Title ; 7SK Sites1,4 SL1-d RNA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-11-24 _Entry.Accession_date 2025-11-24 _Entry.Last_release_date 2025-11-25 _Entry.Original_release_date 2025-11-25 _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 Yuan Yang . . . 0000-0002-9538-6369 53449 2 Juli Feigon . . . 0000-0003-3376-435X 53449 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53449 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 61 53449 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2025-12-16 . original BMRB . 53449 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 53441 'HEXIM1 central region BR-L-AR protein assignments' 53449 BMRB 53442 '7SK Site1 RNA bound HEXIM1 central region BR-L-AR protein assignments' 53449 BMRB 53443 '7SK Site1 RNA SL1-dI' 53449 BMRB 53444 '7SK Site1 RNA SL1-dI' 53449 BMRB 53445 '7SK Site1 RNA SL1-dI-deltaU' 53449 BMRB 53446 'Hexim1 central region BR-L' 53449 BMRB 53447 'Hexim1 RNA-binding motif basic region BR' 53449 BMRB 53448 '7SK Site4 SL1-dII RNA' 53449 BMRB 53450 '7SK Sites2,4 SL1-dIIm RNA' 53449 BMRB 53451 '7SK Site5 SL1-p RNA' 53449 BMRB 53452 '7SK Sites2,5 SL1-mp RNA' 53449 BMRB 53453 '7SK SL1-pII RNA' 53449 BMRB 53454 '7SK SL1alt-UUCG RNA' 53449 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53449 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; HEXIM1 inter-monomer autoinhibition governs 7SK RNA binding specificity and P-TEFb inactivation ; _Citation.Status submitted _Citation.Type journal _Citation.Journal_abbrev 'Nat. Comm.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 . _Citation.Page_last . _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 Yuan Yang . . . . 53449 1 2 Maria Murrali . G. . . 53449 1 3 Sabrina Galvan . . . . 53449 1 4 Yaqiang Wang . . . . 53449 1 5 Christine Stephen . . . . 53449 1 6 Neha Ajjampore . . . . 53449 1 7 Xiaoyu Wang . . . . 53449 1 8 Juli Feigon . . . . 53449 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID '7SK RNA, 7SK RNP, P-TEFb, Pol II pause release, Hexim1 binding, HIV-1 Tat binding' 53449 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53449 _Assembly.ID 1 _Assembly.Name '7SK SL1-d RNA' _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 '7SK SL1-d RNA' 1 $entity_1 . . yes native no no . . . 53449 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID ; 7SK Sites1,4 RNA segment with a CUUCGG tetraloop, SL1-d, contains one high affinity (Site1) and one lower affinity binding site (Site4) for Hexim1 and HIV-1 Tat ; 53449 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53449 _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 ; GGGAUCUGUCACCCCAUUGA UCGCCUUCGGGCUGAUCUGG CUGGCUAGGCGGGUCCC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; 24 GUA 25 GUA 26 GUA 27 ADE 28 URA 29 CYT 30 URA 31 GUA 32 URA 33 CYT 34 ADE 35 CYT 36 CYT 37 CYT 38 CYT 39 ADE 40 URA 41 URA 42 GUA 43 ADE 44 URA 45 CYT 46 GUA 47 CYT 48 CYT 49 URA 50 URA 51 CYT 52 GUA 60 GUA 61 GUA 62 CYT 63 URA 64 GUA 65 ADE 66 URA 67 CYT 68 URA 69 GUA 70 GUA 71 CYT 72 URA 73 GUA 74 GUA 75 CYT 76 URA 77 ADE 78 GUA 79 GUA 80 CYT 81 GUA 82 GUA 83 GUA 84 URA 85 CYT 86 CYT 87 CYT ; _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _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 57 _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_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID ; Sites1,4 RNA segment of linear 7SK RNA, consists of one high affinity binding site (Site1) and one lower affinity binding site (Site4) for Hexim1 RNA binding motif (BR, basic region) and HIV-1 Tat RNA binding motif (ARM, arginine-rich motif). ; 53449 1 stop_ 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 24 G . 53449 1 2 25 G . 53449 1 3 26 G . 53449 1 4 27 A . 53449 1 5 28 U . 53449 1 6 29 C . 53449 1 7 30 U . 53449 1 8 31 G . 53449 1 9 32 U . 53449 1 10 33 C . 53449 1 11 34 A . 53449 1 12 35 C . 53449 1 13 36 C . 53449 1 14 37 C . 53449 1 15 38 C . 53449 1 16 39 A . 53449 1 17 40 U . 53449 1 18 41 U . 53449 1 19 42 G . 53449 1 20 43 A . 53449 1 21 44 U . 53449 1 22 45 C . 53449 1 23 46 G . 53449 1 24 47 C . 53449 1 25 48 C . 53449 1 26 49 U . 53449 1 27 50 U . 53449 1 28 51 C . 53449 1 29 52 G . 53449 1 30 60 G . 53449 1 31 61 G . 53449 1 32 62 C . 53449 1 33 63 U . 53449 1 34 64 G . 53449 1 35 65 A . 53449 1 36 66 U . 53449 1 37 67 C . 53449 1 38 68 U . 53449 1 39 69 G . 53449 1 40 70 G . 53449 1 41 71 C . 53449 1 42 72 U . 53449 1 43 73 G . 53449 1 44 74 G . 53449 1 45 75 C . 53449 1 46 76 U . 53449 1 47 77 A . 53449 1 48 78 G . 53449 1 49 79 G . 53449 1 50 80 C . 53449 1 51 81 G . 53449 1 52 82 G . 53449 1 53 83 G . 53449 1 54 84 U . 53449 1 55 85 C . 53449 1 56 86 C . 53449 1 57 87 C . 53449 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 53449 1 . G 2 2 53449 1 . G 3 3 53449 1 . A 4 4 53449 1 . U 5 5 53449 1 . C 6 6 53449 1 . U 7 7 53449 1 . G 8 8 53449 1 . U 9 9 53449 1 . C 10 10 53449 1 . A 11 11 53449 1 . C 12 12 53449 1 . C 13 13 53449 1 . C 14 14 53449 1 . C 15 15 53449 1 . A 16 16 53449 1 . U 17 17 53449 1 . U 18 18 53449 1 . G 19 19 53449 1 . A 20 20 53449 1 . U 21 21 53449 1 . C 22 22 53449 1 . G 23 23 53449 1 . C 24 24 53449 1 . C 25 25 53449 1 . U 26 26 53449 1 . U 27 27 53449 1 . C 28 28 53449 1 . G 29 29 53449 1 . G 30 30 53449 1 . G 31 31 53449 1 . C 32 32 53449 1 . U 33 33 53449 1 . G 34 34 53449 1 . A 35 35 53449 1 . U 36 36 53449 1 . C 37 37 53449 1 . U 38 38 53449 1 . G 39 39 53449 1 . G 40 40 53449 1 . C 41 41 53449 1 . U 42 42 53449 1 . G 43 43 53449 1 . G 44 44 53449 1 . C 45 45 53449 1 . U 46 46 53449 1 . A 47 47 53449 1 . G 48 48 53449 1 . G 49 49 53449 1 . C 50 50 53449 1 . G 51 51 53449 1 . G 52 52 53449 1 . G 53 53 53449 1 . U 54 54 53449 1 . C 55 55 53449 1 . C 56 56 53449 1 . C 57 57 53449 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 53449 _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 . . . . . . . . . . . . . 53449 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 53449 _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' . . . . . . . . . . . . . . . 'In vitro RNA transcription by T7 RNA polymerase P266L mutant' 53449 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53449 _Sample.ID 1 _Sample.Name '7SK SL1-d RNA H2O' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 53449 1 2 'sodium azide' 'natural abundance' . . . . . . 0.02 . . '% w/v' . . . . 53449 1 3 D2O 'natural abundance' . . . . . . 5 . . '% v/v' . . . . 53449 1 4 '7SK SL1-dII RNA' 'natural abundance' . . 1 $entity_1 . . 0.39 . . mM . . . . 53449 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 53449 _Sample_condition_list.ID 1 _Sample_condition_list.Name '7SK SL1-d RNA sample conditions 15C' _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' 50 . mM 53449 1 pH 6.2 . pH 53449 1 pressure 1 . atm 53449 1 temperature 288.15 . K 53449 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53449 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 53449 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53449 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 53449 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 53449 _Software.ID 3 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53449 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 53449 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Avance Neo 800MHz spectrometer equipped with TCI H&F cryoprobe' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _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 53449 _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 no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53449 1 2 '2D 1H-1H TOCSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53449 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 53449 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Water reference' _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 H2O protons . . . . ppm 4.867 internal direct 1.000000000 . . . . . 53449 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 53449 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name '7SK SL1-d 15 degree Celsius' _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' . . . 53449 1 2 '2D 1H-1H TOCSY' . . . 53449 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 3 $software_3 . . 53449 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 2 2 G H1 H 1 12.360 0.00 . . . . . . . 25 G H1 . 53449 1 2 . 1 . 1 3 3 G H1 H 1 12.315 0.00 . . . . . . . 26 G H1 . 53449 1 3 . 1 . 1 5 5 U H3 H 1 11.877 0.00 . . . . . . . 28 U H3 . 53449 1 4 . 1 . 1 5 5 U H5 H 1 5.343 0.00 . . . . . . . 28 U H5 . 53449 1 5 . 1 . 1 5 5 U H6 H 1 7.566 0.00 . . . . . . . 28 U H6 . 53449 1 6 . 1 . 1 7 7 U H3 H 1 11.660 0.00 . . . . . . . 30 U H3 . 53449 1 7 . 1 . 1 8 8 G H1 H 1 12.966 0.00 . . . . . . . 31 G H1 . 53449 1 8 . 1 . 1 9 9 U H3 H 1 12.079 0.00 . . . . . . . 32 U H3 . 53449 1 9 . 1 . 1 9 9 U H5 H 1 5.407 0.00 . . . . . . . 32 U H5 . 53449 1 10 . 1 . 1 9 9 U H6 H 1 7.688 0.00 . . . . . . . 32 U H6 . 53449 1 11 . 1 . 1 10 10 C H5 H 1 5.514 0.00 . . . . . . . 33 C H5 . 53449 1 12 . 1 . 1 10 10 C H6 H 1 7.859 0.00 . . . . . . . 33 C H6 . 53449 1 13 . 1 . 1 12 12 C H5 H 1 5.227 0.00 . . . . . . . 35 C H5 . 53449 1 14 . 1 . 1 12 12 C H6 H 1 7.488 0.00 . . . . . . . 35 C H6 . 53449 1 15 . 1 . 1 13 13 C H5 H 1 5.405 0.00 . . . . . . . 36 C H5 . 53449 1 16 . 1 . 1 13 13 C H6 H 1 7.430 0.00 . . . . . . . 36 C H6 . 53449 1 17 . 1 . 1 17 17 U H3 H 1 10.324 0.00 . . . . . . . 40 U H3 . 53449 1 18 . 1 . 1 17 17 U H5 H 1 5.293 0.00 . . . . . . . 40 U H5 . 53449 1 19 . 1 . 1 17 17 U H6 H 1 7.398 0.00 . . . . . . . 40 U H6 . 53449 1 20 . 1 . 1 18 18 U H3 H 1 11.663 0.00 . . . . . . . 41 U H3 . 53449 1 21 . 1 . 1 18 18 U H5 H 1 5.928 0.00 . . . . . . . 41 U H5 . 53449 1 22 . 1 . 1 18 18 U H6 H 1 7.861 0.00 . . . . . . . 41 U H6 . 53449 1 23 . 1 . 1 19 19 G H1 H 1 12.529 0.01 . . . . . . . 42 G H1 . 53449 1 24 . 1 . 1 21 21 U H3 H 1 14.178 0.00 . . . . . . . 44 U H3 . 53449 1 25 . 1 . 1 21 21 U H5 H 1 5.026 0.00 . . . . . . . 44 U H5 . 53449 1 26 . 1 . 1 21 21 U H6 H 1 7.638 0.00 . . . . . . . 44 U H6 . 53449 1 27 . 1 . 1 24 24 C H5 H 1 5.280 0.00 . . . . . . . 47 C H5 . 53449 1 28 . 1 . 1 24 24 C H6 H 1 7.761 0.00 . . . . . . . 47 C H6 . 53449 1 29 . 1 . 1 27 27 U H5 H 1 5.860 0.00 . . . . . . . 50 U H5 . 53449 1 30 . 1 . 1 27 27 U H6 H 1 8.023 0.00 . . . . . . . 50 U H6 . 53449 1 31 . 1 . 1 28 28 C H5 H 1 6.133 0.00 . . . . . . . 51 C H5 . 53449 1 32 . 1 . 1 28 28 C H6 H 1 7.687 0.00 . . . . . . . 51 C H6 . 53449 1 33 . 1 . 1 29 29 G H1 H 1 9.846 0.00 . . . . . . . 52 G H1 . 53449 1 34 . 1 . 1 30 30 G H1 H 1 12.901 0.00 . . . . . . . 60 G H1 . 53449 1 35 . 1 . 1 31 31 G H1 H 1 13.182 0.00 . . . . . . . 61 G H1 . 53449 1 36 . 1 . 1 32 32 C H5 H 1 5.186 0.00 . . . . . . . 62 C H5 . 53449 1 37 . 1 . 1 32 32 C H6 H 1 7.792 0.00 . . . . . . . 62 C H6 . 53449 1 38 . 1 . 1 33 33 U H3 H 1 9.669 0.00 . . . . . . . 63 U H3 . 53449 1 39 . 1 . 1 33 33 U H5 H 1 5.834 0.00 . . . . . . . 63 U H5 . 53449 1 40 . 1 . 1 33 33 U H6 H 1 7.874 0.00 . . . . . . . 63 U H6 . 53449 1 41 . 1 . 1 34 34 G H1 H 1 12.248 0.11 . . . . . . . 64 G H1 . 53449 1 42 . 1 . 1 36 36 U H3 H 1 14.062 0.00 . . . . . . . 66 U H3 . 53449 1 43 . 1 . 1 36 36 U H5 H 1 5.026 0.00 . . . . . . . 66 U H5 . 53449 1 44 . 1 . 1 36 36 U H6 H 1 7.638 0.00 . . . . . . . 66 U H6 . 53449 1 45 . 1 . 1 41 41 C H5 H 1 6.014 0.00 . . . . . . . 71 C H5 . 53449 1 46 . 1 . 1 41 41 C H6 H 1 7.734 0.00 . . . . . . . 71 C H6 . 53449 1 47 . 1 . 1 44 44 G H1 H 1 13.379 0.00 . . . . . . . 74 G H1 . 53449 1 48 . 1 . 1 48 48 G H1 H 1 12.352 0.01 . . . . . . . 78 G H1 . 53449 1 49 . 1 . 1 49 49 G H1 H 1 11.358 0.00 . . . . . . . 79 G H1 . 53449 1 50 . 1 . 1 50 50 C H5 H 1 5.336 0.00 . . . . . . . 80 C H5 . 53449 1 51 . 1 . 1 50 50 C H6 H 1 7.586 0.00 . . . . . . . 80 C H6 . 53449 1 52 . 1 . 1 51 51 G H1 H 1 10.332 0.00 . . . . . . . 81 G H1 . 53449 1 53 . 1 . 1 52 52 G H1 H 1 12.745 0.00 . . . . . . . 82 G H1 . 53449 1 54 . 1 . 1 53 53 G H1 H 1 11.503 0.00 . . . . . . . 83 G H1 . 53449 1 55 . 1 . 1 54 54 U H3 H 1 14.406 0.00 . . . . . . . 84 U H3 . 53449 1 56 . 1 . 1 54 54 U H5 H 1 5.227 0.00 . . . . . . . 84 U H5 . 53449 1 57 . 1 . 1 54 54 U H6 H 1 7.488 0.00 . . . . . . . 84 U H6 . 53449 1 58 . 1 . 1 55 55 C H5 H 1 5.632 0.00 . . . . . . . 85 C H5 . 53449 1 59 . 1 . 1 55 55 C H6 H 1 7.944 0.00 . . . . . . . 85 C H6 . 53449 1 60 . 1 . 1 56 56 C H5 H 1 5.491 0.00 . . . . . . . 86 C H5 . 53449 1 61 . 1 . 1 56 56 C H6 H 1 7.806 0.00 . . . . . . . 86 C H6 . 53449 1 stop_ save_