data_53447 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53447 _Entry.Title ; Hexim1 RNA-binding motif basic region BR ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-11-24 _Entry.Accession_date 2025-11-24 _Entry.Last_release_date 2025-11-24 _Entry.Original_release_date 2025-11-24 _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 53447 2 Juli Feigon . . . 0000-0003-3376-435X 53447 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53447 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 64 53447 '15N chemical shifts' 22 53447 '1H chemical shifts' 22 53447 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 . 53447 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' 53447 BMRB 53442 '7SK Site1 RNA bound HEXIM1 central region BR-L-AR protein assignments' 53447 BMRB 53443 '7SK Site1 RNA SL1-dI' 53447 BMRB 53444 '7SK Site1 RNA SL1-dI' 53447 BMRB 53445 '7SK Site1 RNA SL1-dI-deltaU' 53447 BMRB 53446 'Hexim1 central region BR-L' 53447 BMRB 53448 '7SK Site4 SL1-dII RNA' 53447 BMRB 53449 '7SK Sites1,4 SL1-d RNA' 53447 BMRB 53450 '7SK Sites2,4 SL1-dIIm RNA' 53447 BMRB 53451 '7SK Site5 SL1-p RNA' 53447 BMRB 53452 '7SK Sites2,5 SL1-mp RNA' 53447 BMRB 53453 '7SK SL1-pII RNA' 53447 BMRB 53454 '7SK SL1alt-UUCG RNA' 53447 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53447 _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 . . . . 53447 1 2 Maria Murrali . G. . . 53447 1 3 Sabrina Galvan . . . . 53447 1 4 Yaqiang Wang . . . . 53447 1 5 Christine Stephen . . . . 53447 1 6 Neha Ajjampore . . . . 53447 1 7 Xiaoyu Wang . . . . 53447 1 8 Juli Feigon . . . . 53447 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Hexim1, RNA-binding protein, IDP, 7SK RNP, P-TEFb, Pol II pause release' 53447 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53447 _Assembly.ID 1 _Assembly.Name 'Hexim1 BR' _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 'Hexim1 BR' 1 $entity_1 . . yes native no no . . . 53447 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID ; Hexim1 BR is the central monomeric basic region of the homodimeric Hexim1 protein, referring to the RNA binding motif (BR, basic region) consisting of ARM1 and ARM2 stretches of lysine- and arginine-rich motifs. ; 53447 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53447 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GWGQQQRQLGKKKHRRRPSK KKRHWK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; 140, G 141, W ; _Entity.Polymer_author_seq_details ; Amino acids 141 through 165 from human Hexim1. A non-native glycine remains at the N-terminus of the final BR after TEV protease cleavage. ; _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 26 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _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_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes NCBI NP_006451.1 . Hexim1 . . . . . . . . . . . . . . 53447 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID ; Hexim1 is a dynamic protein component of 7SK ribonucleoprotein complex (RNP), and it inhibits the kinase activity of positive transcription elongation factor b (P-TEFb) by sequestering P-TEFb in 7SK RNP by simultaneously binding 7SK RNA and the two subunits of P-TEFb (Cdk9 and CycT1). 7SK RNA binding is a prerequisite for Hexim1 to become a P-TEFb inhibitor. ; 53447 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 1 140 GLY . 53447 1 2 141 TRP . 53447 1 3 142 GLY . 53447 1 4 143 GLN . 53447 1 5 144 GLN . 53447 1 6 145 GLN . 53447 1 7 146 ARG . 53447 1 8 147 GLN . 53447 1 9 148 LEU . 53447 1 10 149 GLY . 53447 1 11 150 LYS . 53447 1 12 151 LYS . 53447 1 13 152 LYS . 53447 1 14 153 HIS . 53447 1 15 154 ARG . 53447 1 16 155 ARG . 53447 1 17 156 ARG . 53447 1 18 157 PRO . 53447 1 19 158 SER . 53447 1 20 159 LYS . 53447 1 21 160 LYS . 53447 1 22 161 LYS . 53447 1 23 162 ARG . 53447 1 24 163 HIS . 53447 1 25 164 TRP . 53447 1 26 165 LYS . 53447 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 . GLY 1 1 53447 1 . TRP 2 2 53447 1 . GLY 3 3 53447 1 . GLN 4 4 53447 1 . GLN 5 5 53447 1 . GLN 6 6 53447 1 . ARG 7 7 53447 1 . GLN 8 8 53447 1 . LEU 9 9 53447 1 . GLY 10 10 53447 1 . LYS 11 11 53447 1 . LYS 12 12 53447 1 . LYS 13 13 53447 1 . HIS 14 14 53447 1 . ARG 15 15 53447 1 . ARG 16 16 53447 1 . ARG 17 17 53447 1 . PRO 18 18 53447 1 . SER 19 19 53447 1 . LYS 20 20 53447 1 . LYS 21 21 53447 1 . LYS 22 22 53447 1 . ARG 23 23 53447 1 . HIS 24 24 53447 1 . TRP 25 25 53447 1 . LYS 26 26 53447 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 53447 _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 . . . . . . . . . . . . . 53447 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 53447 _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 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21-GOLD(DE3) . . plasmid . . pETDuet-1 . . . 53447 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53447 _Sample.ID 1 _Sample.Name 'Hexim1 BR' _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 . . . . 53447 1 2 'sodium azide' 'natural abundance' . . . . . . 0.02 . . '% w/v' . . . . 53447 1 3 D2O 'natural abundance' . . . . . . 5 . . '% v/v' . . . . 53447 1 4 'Hexim1 BR' '[U-98% 13C; U-98% 15N]' . . 1 $entity_1 . . 0.73 . . mM . . . . 53447 1 5 'potassium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 53447 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 53447 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Hexim1 BR sample conditions 25C' _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' 200 . mM 53447 1 pH 6.2 . pH 53447 1 pressure 1 . atm 53447 1 temperature 298.15 . K 53447 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53447 _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 . 53447 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53447 _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 . 53447 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 53447 _Software.ID 3 _Software.Type . _Software.Name istHMS _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 53447 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 53447 _Software.ID 4 _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' . 53447 4 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 53447 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Avance III HD 600MHz spectrometer equipped with QCI HCNP cryoprobe' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 53447 _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 HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53447 1 2 '3D CBCA(CO)NH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53447 1 3 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53447 1 4 '3D C(CO)NH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53447 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 53447 _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 C 13 H2O protons . . . . ppm 0.00 na indirect 0.251449530 . . . . . 53447 1 H 1 H2O protons . . . . ppm 4.867 internal direct 1.000000000 . . . . . 53447 1 N 15 H2O protons . . . . ppm 0.00 na indirect 0.101329118 . . . . . 53447 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 53447 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Hexim1 BR 25 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-15N HSQC' . . . 53447 1 2 '3D CBCA(CO)NH' . . . 53447 1 3 '3D HNCACB' . . . 53447 1 4 '3D C(CO)NH' . . . 53447 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 4 $software_4 . . 53447 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 TRP CA C 13 57.774 0.00 . . . . . . . 141 TRP CA . 53447 1 2 . 1 . 1 2 2 TRP CB C 13 29.835 0.02 . . . . . . . 141 TRP CB . 53447 1 3 . 1 . 1 3 3 GLY H H 1 8.447 0.00 . . . . . . . 142 GLY H . 53447 1 4 . 1 . 1 3 3 GLY CA C 13 45.559 0.04 . . . . . . . 142 GLY CA . 53447 1 5 . 1 . 1 3 3 GLY N N 15 111.117 0.01 . . . . . . . 142 GLY N . 53447 1 6 . 1 . 1 4 4 GLN H H 1 8.169 0.00 . . . . . . . 143 GLN H . 53447 1 7 . 1 . 1 4 4 GLN CA C 13 56.418 0.03 . . . . . . . 143 GLN CA . 53447 1 8 . 1 . 1 4 4 GLN CB C 13 29.303 0.04 . . . . . . . 143 GLN CB . 53447 1 9 . 1 . 1 4 4 GLN CG C 13 33.937 0.00 . . . . . . . 143 GLN CG . 53447 1 10 . 1 . 1 4 4 GLN N N 15 119.954 0.01 . . . . . . . 143 GLN N . 53447 1 11 . 1 . 1 5 5 GLN H H 1 8.368 0.00 . . . . . . . 144 GLN H . 53447 1 12 . 1 . 1 5 5 GLN CA C 13 56.330 0.05 . . . . . . . 144 GLN CA . 53447 1 13 . 1 . 1 5 5 GLN CB C 13 29.260 0.02 . . . . . . . 144 GLN CB . 53447 1 14 . 1 . 1 5 5 GLN CG C 13 33.867 0.00 . . . . . . . 144 GLN CG . 53447 1 15 . 1 . 1 5 5 GLN N N 15 121.157 0.01 . . . . . . . 144 GLN N . 53447 1 16 . 1 . 1 6 6 GLN H H 1 8.430 0.00 . . . . . . . 145 GLN H . 53447 1 17 . 1 . 1 6 6 GLN CA C 13 56.334 0.06 . . . . . . . 145 GLN CA . 53447 1 18 . 1 . 1 6 6 GLN CB C 13 29.253 0.03 . . . . . . . 145 GLN CB . 53447 1 19 . 1 . 1 6 6 GLN CG C 13 33.856 0.00 . . . . . . . 145 GLN CG . 53447 1 20 . 1 . 1 6 6 GLN N N 15 120.942 0.01 . . . . . . . 145 GLN N . 53447 1 21 . 1 . 1 7 7 ARG H H 1 8.301 0.00 . . . . . . . 146 ARG H . 53447 1 22 . 1 . 1 7 7 ARG CA C 13 56.480 0.02 . . . . . . . 146 ARG CA . 53447 1 23 . 1 . 1 7 7 ARG CB C 13 30.748 0.05 . . . . . . . 146 ARG CB . 53447 1 24 . 1 . 1 7 7 ARG CG C 13 27.280 0.00 . . . . . . . 146 ARG CG . 53447 1 25 . 1 . 1 7 7 ARG CD C 13 43.444 0.00 . . . . . . . 146 ARG CD . 53447 1 26 . 1 . 1 7 7 ARG N N 15 121.967 0.03 . . . . . . . 146 ARG N . 53447 1 27 . 1 . 1 8 8 GLN H H 1 8.394 0.00 . . . . . . . 147 GLN H . 53447 1 28 . 1 . 1 8 8 GLN CA C 13 56.121 0.05 . . . . . . . 147 GLN CA . 53447 1 29 . 1 . 1 8 8 GLN CB C 13 29.233 0.08 . . . . . . . 147 GLN CB . 53447 1 30 . 1 . 1 8 8 GLN CG C 13 33.765 0.00 . . . . . . . 147 GLN CG . 53447 1 31 . 1 . 1 8 8 GLN N N 15 121.219 0.01 . . . . . . . 147 GLN N . 53447 1 32 . 1 . 1 9 9 LEU H H 1 8.279 0.00 . . . . . . . 148 LEU H . 53447 1 33 . 1 . 1 9 9 LEU CA C 13 55.450 0.01 . . . . . . . 148 LEU CA . 53447 1 34 . 1 . 1 9 9 LEU CB C 13 42.446 0.02 . . . . . . . 148 LEU CB . 53447 1 35 . 1 . 1 9 9 LEU CG C 13 27.086 0.00 . . . . . . . 148 LEU CG . 53447 1 36 . 1 . 1 9 9 LEU CD1 C 13 24.876 0.00 . . . . . . . 148 LEU CD1 . 53447 1 37 . 1 . 1 9 9 LEU CD2 C 13 23.417 0.00 . . . . . . . 148 LEU CD2 . 53447 1 38 . 1 . 1 9 9 LEU N N 15 123.580 0.05 . . . . . . . 148 LEU N . 53447 1 39 . 1 . 1 10 10 GLY H H 1 8.390 0.00 . . . . . . . 149 GLY H . 53447 1 40 . 1 . 1 10 10 GLY CA C 13 45.408 0.06 . . . . . . . 149 GLY CA . 53447 1 41 . 1 . 1 10 10 GLY N N 15 109.431 0.01 . . . . . . . 149 GLY N . 53447 1 42 . 1 . 1 11 11 LYS H H 1 8.134 0.00 . . . . . . . 150 LYS H . 53447 1 43 . 1 . 1 11 11 LYS CA C 13 56.380 0.00 . . . . . . . 150 LYS CA . 53447 1 44 . 1 . 1 11 11 LYS CB C 13 33.237 0.00 . . . . . . . 150 LYS CB . 53447 1 45 . 1 . 1 11 11 LYS N N 15 120.881 0.01 . . . . . . . 150 LYS N . 53447 1 46 . 1 . 1 12 12 LYS H H 1 8.314 0.00 . . . . . . . 151 LYS H . 53447 1 47 . 1 . 1 12 12 LYS N N 15 122.679 0.00 . . . . . . . 151 LYS N . 53447 1 48 . 1 . 1 13 13 LYS H H 1 8.315 0.00 . . . . . . . 152 LYS H . 53447 1 49 . 1 . 1 13 13 LYS CB C 13 33.134 0.00 . . . . . . . 152 LYS CB . 53447 1 50 . 1 . 1 13 13 LYS CG C 13 24.881 0.00 . . . . . . . 152 LYS CG . 53447 1 51 . 1 . 1 13 13 LYS N N 15 122.850 0.00 . . . . . . . 152 LYS N . 53447 1 52 . 1 . 1 14 14 HIS H H 1 8.435 0.00 . . . . . . . 153 HIS H . 53447 1 53 . 1 . 1 14 14 HIS CB C 13 30.424 0.04 . . . . . . . 153 HIS CB . 53447 1 54 . 1 . 1 14 14 HIS N N 15 120.934 0.06 . . . . . . . 153 HIS N . 53447 1 55 . 1 . 1 15 15 ARG H H 1 8.552 0.00 . . . . . . . 154 ARG H . 53447 1 56 . 1 . 1 15 15 ARG CA C 13 56.020 0.07 . . . . . . . 154 ARG CA . 53447 1 57 . 1 . 1 15 15 ARG CB C 13 30.931 0.02 . . . . . . . 154 ARG CB . 53447 1 58 . 1 . 1 15 15 ARG CG C 13 27.188 0.00 . . . . . . . 154 ARG CG . 53447 1 59 . 1 . 1 15 15 ARG CD C 13 43.471 0.00 . . . . . . . 154 ARG CD . 53447 1 60 . 1 . 1 15 15 ARG N N 15 123.565 0.00 . . . . . . . 154 ARG N . 53447 1 61 . 1 . 1 16 16 ARG H H 1 8.527 0.00 . . . . . . . 155 ARG H . 53447 1 62 . 1 . 1 16 16 ARG CA C 13 56.100 0.08 . . . . . . . 155 ARG CA . 53447 1 63 . 1 . 1 16 16 ARG CB C 13 30.921 0.02 . . . . . . . 155 ARG CB . 53447 1 64 . 1 . 1 16 16 ARG CG C 13 27.275 0.00 . . . . . . . 155 ARG CG . 53447 1 65 . 1 . 1 16 16 ARG CD C 13 43.407 0.00 . . . . . . . 155 ARG CD . 53447 1 66 . 1 . 1 16 16 ARG N N 15 123.335 0.05 . . . . . . . 155 ARG N . 53447 1 67 . 1 . 1 17 17 ARG H H 1 8.514 0.00 . . . . . . . 156 ARG H . 53447 1 68 . 1 . 1 17 17 ARG CA C 13 54.118 0.00 . . . . . . . 156 ARG CA . 53447 1 69 . 1 . 1 17 17 ARG CB C 13 30.393 0.00 . . . . . . . 156 ARG CB . 53447 1 70 . 1 . 1 17 17 ARG N N 15 124.398 0.03 . . . . . . . 156 ARG N . 53447 1 71 . 1 . 1 18 18 PRO CA C 13 63.089 0.02 . . . . . . . 157 PRO CA . 53447 1 72 . 1 . 1 18 18 PRO CB C 13 32.184 0.03 . . . . . . . 157 PRO CB . 53447 1 73 . 1 . 1 18 18 PRO CG C 13 27.507 0.00 . . . . . . . 157 PRO CG . 53447 1 74 . 1 . 1 18 18 PRO CD C 13 50.763 0.00 . . . . . . . 157 PRO CD . 53447 1 75 . 1 . 1 19 19 SER H H 1 8.471 0.00 . . . . . . . 158 SER H . 53447 1 76 . 1 . 1 19 19 SER CA C 13 58.201 0.13 . . . . . . . 158 SER CA . 53447 1 77 . 1 . 1 19 19 SER CB C 13 64.063 0.06 . . . . . . . 158 SER CB . 53447 1 78 . 1 . 1 19 19 SER N N 15 116.840 0.02 . . . . . . . 158 SER N . 53447 1 79 . 1 . 1 20 20 LYS H H 1 8.457 0.00 . . . . . . . 159 LYS H . 53447 1 80 . 1 . 1 20 20 LYS CA C 13 56.388 0.11 . . . . . . . 159 LYS CA . 53447 1 81 . 1 . 1 20 20 LYS CB C 13 33.120 0.02 . . . . . . . 159 LYS CB . 53447 1 82 . 1 . 1 20 20 LYS CG C 13 24.902 0.00 . . . . . . . 159 LYS CG . 53447 1 83 . 1 . 1 20 20 LYS CD C 13 29.092 0.00 . . . . . . . 159 LYS CD . 53447 1 84 . 1 . 1 20 20 LYS CE C 13 42.226 0.00 . . . . . . . 159 LYS CE . 53447 1 85 . 1 . 1 20 20 LYS N N 15 123.812 0.02 . . . . . . . 159 LYS N . 53447 1 86 . 1 . 1 21 21 LYS H H 1 8.315 0.01 . . . . . . . 160 LYS H . 53447 1 87 . 1 . 1 21 21 LYS CA C 13 56.453 0.00 . . . . . . . 160 LYS CA . 53447 1 88 . 1 . 1 21 21 LYS CB C 13 33.122 0.02 . . . . . . . 160 LYS CB . 53447 1 89 . 1 . 1 21 21 LYS CG C 13 24.935 0.00 . . . . . . . 160 LYS CG . 53447 1 90 . 1 . 1 21 21 LYS CE C 13 42.254 0.00 . . . . . . . 160 LYS CE . 53447 1 91 . 1 . 1 21 21 LYS N N 15 122.630 0.18 . . . . . . . 160 LYS N . 53447 1 92 . 1 . 1 22 22 LYS H H 1 8.285 0.00 . . . . . . . 161 LYS H . 53447 1 93 . 1 . 1 22 22 LYS CA C 13 56.167 0.00 . . . . . . . 161 LYS CA . 53447 1 94 . 1 . 1 22 22 LYS CB C 13 33.162 0.00 . . . . . . . 161 LYS CB . 53447 1 95 . 1 . 1 22 22 LYS N N 15 123.307 0.01 . . . . . . . 161 LYS N . 53447 1 96 . 1 . 1 23 23 ARG H H 1 8.338 0.00 . . . . . . . 162 ARG H . 53447 1 97 . 1 . 1 23 23 ARG CB C 13 30.829 0.00 . . . . . . . 162 ARG CB . 53447 1 98 . 1 . 1 23 23 ARG N N 15 122.598 0.03 . . . . . . . 162 ARG N . 53447 1 99 . 1 . 1 24 24 HIS CA C 13 55.666 0.00 . . . . . . . 163 HIS CA . 53447 1 100 . 1 . 1 24 24 HIS CB C 13 30.173 0.04 . . . . . . . 163 HIS CB . 53447 1 101 . 1 . 1 25 25 TRP H H 1 8.054 0.00 . . . . . . . 164 TRP H . 53447 1 102 . 1 . 1 25 25 TRP CA C 13 57.165 0.01 . . . . . . . 164 TRP CA . 53447 1 103 . 1 . 1 25 25 TRP CB C 13 29.924 0.04 . . . . . . . 164 TRP CB . 53447 1 104 . 1 . 1 25 25 TRP N N 15 122.865 0.01 . . . . . . . 164 TRP N . 53447 1 105 . 1 . 1 26 26 LYS H H 1 7.749 0.00 . . . . . . . 165 LYS H . 53447 1 106 . 1 . 1 26 26 LYS CA C 13 57.777 0.00 . . . . . . . 165 LYS CA . 53447 1 107 . 1 . 1 26 26 LYS CB C 13 33.878 0.00 . . . . . . . 165 LYS CB . 53447 1 108 . 1 . 1 26 26 LYS N N 15 127.107 0.00 . . . . . . . 165 LYS N . 53447 1 stop_ save_