data_50782 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50782 _Entry.Title ; MqsA Residues 1-34 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-02-19 _Entry.Accession_date 2021-02-19 _Entry.Last_release_date 2021-02-19 _Entry.Original_release_date 2021-02-19 _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 Margaret Vos . R. . 0000-0002-7705-1119 50782 2 Wolfgang Peti . S. . . 50782 3 Rebecca Page . . . . 50782 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50782 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 51 50782 '15N chemical shifts' 28 50782 '1H chemical shifts' 28 50782 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 . . 2022-04-15 . original BMRB . 50782 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50781 'ClpX residues 1-55' 50782 BMRB 50784 'MqsA residues 1-76' 50782 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50782 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34974059 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Degradation of the E. coli antitoxin MqsA by the proteolytic complex ClpXP is regulated by zinc occupancy and oxidation ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 298 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1083-351X _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 101557 _Citation.Page_last 101557 _Citation.Year 2022 _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 Margaret Vos . R. . . 50782 1 2 Benjamin Piraino . . . . 50782 1 3 Christopher LaBreck . J. . . 50782 1 4 Negar Rahmani . . . . 50782 1 5 Catherine Trebino . E. . . 50782 1 6 Marta Schoenle . . . . 50782 1 7 Wolfgang Peti . S. . . 50782 1 8 Jodi Camberg . L. . . 50782 1 9 Rebecca Page . . . . 50782 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'toxin/antitoxin, persister cells, endoribonuclease' 50782 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50782 _Assembly.ID 1 _Assembly.Name 'MqsA 1-34' _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 'MqsA 1-34' 1 $entity_1 . . yes native no no . . . 50782 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50782 _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 ; GHMKCPVCHQGEMVSGIKDI PYTFRGRKTVLKGIHG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 1,M _Entity.Polymer_author_seq_details 'GH are cloning artifacts; MqsA sequence starts with MTD' _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 36 _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 Q46864 . . . . . . . . . . . . . . . . 50782 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 -1 GLY . 50782 1 2 0 HIS . 50782 1 3 1 MET . 50782 1 4 2 LYS . 50782 1 5 3 CYS . 50782 1 6 4 PRO . 50782 1 7 5 VAL . 50782 1 8 6 CYS . 50782 1 9 7 HIS . 50782 1 10 8 GLN . 50782 1 11 9 GLY . 50782 1 12 10 GLU . 50782 1 13 11 MET . 50782 1 14 12 VAL . 50782 1 15 13 SER . 50782 1 16 14 GLY . 50782 1 17 15 ILE . 50782 1 18 16 LYS . 50782 1 19 17 ASP . 50782 1 20 18 ILE . 50782 1 21 19 PRO . 50782 1 22 20 TYR . 50782 1 23 21 THR . 50782 1 24 22 PHE . 50782 1 25 23 ARG . 50782 1 26 24 GLY . 50782 1 27 25 ARG . 50782 1 28 26 LYS . 50782 1 29 27 THR . 50782 1 30 28 VAL . 50782 1 31 29 LEU . 50782 1 32 30 LYS . 50782 1 33 31 GLY . 50782 1 34 32 ILE . 50782 1 35 33 HIS . 50782 1 36 34 GLY . 50782 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 50782 1 . HIS 2 2 50782 1 . MET 3 3 50782 1 . LYS 4 4 50782 1 . CYS 5 5 50782 1 . PRO 6 6 50782 1 . VAL 7 7 50782 1 . CYS 8 8 50782 1 . HIS 9 9 50782 1 . GLN 10 10 50782 1 . GLY 11 11 50782 1 . GLU 12 12 50782 1 . MET 13 13 50782 1 . VAL 14 14 50782 1 . SER 15 15 50782 1 . GLY 16 16 50782 1 . ILE 17 17 50782 1 . LYS 18 18 50782 1 . ASP 19 19 50782 1 . ILE 20 20 50782 1 . PRO 21 21 50782 1 . TYR 22 22 50782 1 . THR 23 23 50782 1 . PHE 24 24 50782 1 . ARG 25 25 50782 1 . GLY 26 26 50782 1 . ARG 27 27 50782 1 . LYS 28 28 50782 1 . THR 29 29 50782 1 . VAL 30 30 50782 1 . LEU 31 31 50782 1 . LYS 32 32 50782 1 . GLY 33 33 50782 1 . ILE 34 34 50782 1 . HIS 35 35 50782 1 . GLY 36 36 50782 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 50782 _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 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 50782 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 50782 _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 . . . plasmid . . pTHMT . . . 50782 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50782 _Sample.ID 1 _Sample.Name 'MqsA 1-34 15N' _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 'MqsA Residues 1-34' '[U-99% 15N]' . . 1 $entity_1 . . 100 . . uM . . . . 50782 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 50782 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 50782 1 4 TCEP 'natural abundance' . . . . . . 0.5 . . mM . . . . 50782 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 50782 _Sample.ID 2 _Sample.Name 'MqsA 1-34 15N,13C' _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 'MqsA Residues 1-34' '[U-99% 15N, U-99% 13C]' . . 1 $entity_1 . . 85 . . uM . . . . 50782 2 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 50782 2 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 50782 2 4 TCEP 'natural abundance' . . . . . . 0.5 . . mM . . . . 50782 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 50782 _Sample_condition_list.ID 1 _Sample_condition_list.Name conditions_1 _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 pH 6.5 . pH 50782 1 pressure 1 . atm 50782 1 temperature 298 . K 50782 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50782 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.1.1 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50782 1 'data analysis' . 50782 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50782 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version 1.9 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50782 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 50782 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name NMR_spectrometer_600 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _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 50782 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name NMR_spectrometer_800 _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 50782 _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 . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50782 1 2 '3D HNCA' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50782 1 3 '3D HNCACB' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50782 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50782 1 5 '3D HN(CO)CA' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50782 1 6 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50782 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 50782 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name chem_shift_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 DSS 'methyl protons' . . . . ppm 0 external direct 0.25144953 . . . . . 50782 1 H 1 DSS 'methyl protons' . . . . ppm 0 external indirect 1 . . . . . 50782 1 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect 0.1013291 . . . . . 50782 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 50782 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name assigned_chem_shift_list_1 _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 2 '3D HNCA' . . . 50782 1 3 '3D HNCACB' . . . 50782 1 4 '3D CBCA(CO)NH' . . . 50782 1 5 '3D HN(CO)CA' . . . 50782 1 6 '2D 1H-15N HSQC' . . . 50782 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 2 $software_2 . . 50782 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 3 3 MET H H 1 8.257 0.020 . 1 . . . . . 1 MET H . 50782 1 2 . 1 . 1 3 3 MET CA C 13 54.985 0.3 . 1 . . . . . 1 MET CA . 50782 1 3 . 1 . 1 3 3 MET CB C 13 33.134 0.3 . 1 . . . . . 1 MET CB . 50782 1 4 . 1 . 1 3 3 MET N N 15 122.365 0.3 . 1 . . . . . 1 MET N . 50782 1 5 . 1 . 1 4 4 LYS H H 1 8.162 0.020 . 1 . . . . . 2 LYS H . 50782 1 6 . 1 . 1 4 4 LYS CA C 13 62.378 0.3 . 1 . . . . . 2 LYS CA . 50782 1 7 . 1 . 1 4 4 LYS CB C 13 32.723 0.3 . 1 . . . . . 2 LYS CB . 50782 1 8 . 1 . 1 4 4 LYS N N 15 121.683 0.3 . 1 . . . . . 2 LYS N . 50782 1 9 . 1 . 1 5 5 CYS H H 1 8.324 0.020 . 1 . . . . . 3 CYS H . 50782 1 10 . 1 . 1 5 5 CYS CA C 13 58.400 0.3 . 1 . . . . . 3 CYS CA . 50782 1 11 . 1 . 1 5 5 CYS CB C 13 27.988 0.3 . 1 . . . . . 3 CYS CB . 50782 1 12 . 1 . 1 5 5 CYS N N 15 123.076 0.3 . 1 . . . . . 3 CYS N . 50782 1 13 . 1 . 1 11 11 GLY H H 1 8.408 0.020 . 1 . . . . . 9 GLY H . 50782 1 14 . 1 . 1 11 11 GLY CA C 13 45.237 0.3 . 1 . . . . . 9 GLY CA . 50782 1 15 . 1 . 1 11 11 GLY N N 15 110.269 0.3 . 1 . . . . . 9 GLY N . 50782 1 16 . 1 . 1 12 12 GLU H H 1 8.176 0.020 . 1 . . . . . 10 GLU H . 50782 1 17 . 1 . 1 12 12 GLU CA C 13 56.342 0.3 . 1 . . . . . 10 GLU CA . 50782 1 18 . 1 . 1 12 12 GLU CB C 13 30.150 0.3 . 1 . . . . . 10 GLU CB . 50782 1 19 . 1 . 1 12 12 GLU N N 15 120.350 0.3 . 1 . . . . . 10 GLU N . 50782 1 20 . 1 . 1 13 13 MET H H 1 8.362 0.020 . 1 . . . . . 11 MET H . 50782 1 21 . 1 . 1 13 13 MET CA C 13 55.776 0.3 . 1 . . . . . 11 MET CA . 50782 1 22 . 1 . 1 13 13 MET CB C 13 32.517 0.3 . 1 . . . . . 11 MET CB . 50782 1 23 . 1 . 1 13 13 MET N N 15 121.509 0.3 . 1 . . . . . 11 MET N . 50782 1 24 . 1 . 1 14 14 VAL H H 1 8.085 0.020 . 1 . . . . . 12 VAL H . 50782 1 25 . 1 . 1 14 14 VAL CA C 13 62.311 0.3 . 1 . . . . . 12 VAL CA . 50782 1 26 . 1 . 1 14 14 VAL CB C 13 32.362 0.3 . 1 . . . . . 12 VAL CB . 50782 1 27 . 1 . 1 14 14 VAL N N 15 121.388 0.3 . 1 . . . . . 12 VAL N . 50782 1 28 . 1 . 1 15 15 SER H H 1 8.325 0.020 . 1 . . . . . 13 SER H . 50782 1 29 . 1 . 1 15 15 SER CA C 13 58.503 0.3 . 1 . . . . . 13 SER CA . 50782 1 30 . 1 . 1 15 15 SER CB C 13 63.958 0.3 . 1 . . . . . 13 SER CB . 50782 1 31 . 1 . 1 15 15 SER N N 15 119.242 0.3 . 1 . . . . . 13 SER N . 50782 1 32 . 1 . 1 16 16 GLY H H 1 8.345 0.020 . 1 . . . . . 14 GLY H . 50782 1 33 . 1 . 1 16 16 GLY CA C 13 45.227 0.3 . 1 . . . . . 14 GLY CA . 50782 1 34 . 1 . 1 16 16 GLY N N 15 110.906 0.3 . 1 . . . . . 14 GLY N . 50782 1 35 . 1 . 1 17 17 ILE H H 1 7.883 0.020 . 1 . . . . . 15 ILE H . 50782 1 36 . 1 . 1 17 17 ILE CA C 13 61.385 0.3 . 1 . . . . . 15 ILE CA . 50782 1 37 . 1 . 1 17 17 ILE CB C 13 38.435 0.3 . 1 . . . . . 15 ILE CB . 50782 1 38 . 1 . 1 17 17 ILE N N 15 120.008 0.3 . 1 . . . . . 15 ILE N . 50782 1 39 . 1 . 1 18 18 LYS H H 1 8.278 0.020 . 1 . . . . . 16 LYS H . 50782 1 40 . 1 . 1 18 18 LYS CA C 13 56.085 0.3 . 1 . . . . . 16 LYS CA . 50782 1 41 . 1 . 1 18 18 LYS CB C 13 32.826 0.3 . 1 . . . . . 16 LYS CB . 50782 1 42 . 1 . 1 18 18 LYS N N 15 124.850 0.3 . 1 . . . . . 16 LYS N . 50782 1 43 . 1 . 1 19 19 ASP H H 1 8.141 0.020 . 1 . . . . . 17 ASP H . 50782 1 44 . 1 . 1 19 19 ASP CA C 13 54.284 0.3 . 1 . . . . . 17 ASP CA . 50782 1 45 . 1 . 1 19 19 ASP CB C 13 40.956 0.3 . 1 . . . . . 17 ASP CB . 50782 1 46 . 1 . 1 19 19 ASP N N 15 121.141 0.3 . 1 . . . . . 17 ASP N . 50782 1 47 . 1 . 1 20 20 ILE H H 1 7.956 0.020 . 1 . . . . . 18 ILE H . 50782 1 48 . 1 . 1 20 20 ILE CA C 13 58.812 0.3 . 1 . . . . . 18 ILE CA . 50782 1 49 . 1 . 1 20 20 ILE CB C 13 38.435 0.3 . 1 . . . . . 18 ILE CB . 50782 1 50 . 1 . 1 20 20 ILE N N 15 122.398 0.3 . 1 . . . . . 18 ILE N . 50782 1 51 . 1 . 1 22 22 TYR H H 1 8.167 0.020 . 1 . . . . . 20 TYR H . 50782 1 52 . 1 . 1 22 22 TYR CA C 13 58.606 0.3 . 1 . . . . . 20 TYR CA . 50782 1 53 . 1 . 1 22 22 TYR CB C 13 38.537 0.3 . 1 . . . . . 20 TYR CB . 50782 1 54 . 1 . 1 22 22 TYR N N 15 120.702 0.3 . 1 . . . . . 20 TYR N . 50782 1 55 . 1 . 1 23 23 THR H H 1 7.754 0.020 . 1 . . . . . 21 THR H . 50782 1 56 . 1 . 1 23 23 THR CA C 13 61.688 0.3 . 1 . . . . . 21 THR CA . 50782 1 57 . 1 . 1 23 23 THR CB C 13 69.824 0.3 . 1 . . . . . 21 THR CB . 50782 1 58 . 1 . 1 23 23 THR N N 15 115.303 0.3 . 1 . . . . . 21 THR N . 50782 1 59 . 1 . 1 24 24 PHE H H 1 8.063 0.020 . 1 . . . . . 22 PHE H . 50782 1 60 . 1 . 1 24 24 PHE CA C 13 57.783 0.3 . 1 . . . . . 22 PHE CA . 50782 1 61 . 1 . 1 24 24 PHE CB C 13 39.309 0.3 . 1 . . . . . 22 PHE CB . 50782 1 62 . 1 . 1 24 24 PHE N N 15 122.558 0.3 . 1 . . . . . 22 PHE N . 50782 1 63 . 1 . 1 25 25 ARG H H 1 8.107 0.020 . 1 . . . . . 23 ARG H . 50782 1 64 . 1 . 1 25 25 ARG CA C 13 56.194 0.3 . 1 . . . . . 23 ARG CA . 50782 1 65 . 1 . 1 25 25 ARG CB C 13 30.304 0.3 . 1 . . . . . 23 ARG CB . 50782 1 66 . 1 . 1 25 25 ARG N N 15 123.425 0.3 . 1 . . . . . 23 ARG N . 50782 1 67 . 1 . 1 26 26 GLY H H 1 7.782 0.020 . 1 . . . . . 24 GLY H . 50782 1 68 . 1 . 1 26 26 GLY CA C 13 45.124 0.3 . 1 . . . . . 24 GLY CA . 50782 1 69 . 1 . 1 26 26 GLY N N 15 108.974 0.3 . 1 . . . . . 24 GLY N . 50782 1 70 . 1 . 1 27 27 ARG H H 1 8.052 0.020 . 1 . . . . . 25 ARG H . 50782 1 71 . 1 . 1 27 27 ARG CA C 13 55.966 0.3 . 1 . . . . . 25 ARG CA . 50782 1 72 . 1 . 1 27 27 ARG CB C 13 30.819 0.3 . 1 . . . . . 25 ARG CB . 50782 1 73 . 1 . 1 27 27 ARG N N 15 120.465 0.3 . 1 . . . . . 25 ARG N . 50782 1 74 . 1 . 1 28 28 LYS H H 1 8.383 0.020 . 1 . . . . . 26 LYS H . 50782 1 75 . 1 . 1 28 28 LYS CA C 13 56.242 0.3 . 1 . . . . . 26 LYS CA . 50782 1 76 . 1 . 1 28 28 LYS CB C 13 32.826 0.3 . 1 . . . . . 26 LYS CB . 50782 1 77 . 1 . 1 28 28 LYS N N 15 122.998 0.3 . 1 . . . . . 26 LYS N . 50782 1 78 . 1 . 1 29 29 THR H H 1 8.127 0.020 . 1 . . . . . 27 THR H . 50782 1 79 . 1 . 1 29 29 THR CA C 13 61.900 0.3 . 1 . . . . . 27 THR CA . 50782 1 80 . 1 . 1 29 29 THR CB C 13 69.876 0.3 . 1 . . . . . 27 THR CB . 50782 1 81 . 1 . 1 29 29 THR N N 15 116.936 0.3 . 1 . . . . . 27 THR N . 50782 1 82 . 1 . 1 30 30 VAL H H 1 8.145 0.020 . 1 . . . . . 28 VAL H . 50782 1 83 . 1 . 1 30 30 VAL CA C 13 62.115 0.3 . 1 . . . . . 28 VAL CA . 50782 1 84 . 1 . 1 30 30 VAL CB C 13 32.620 0.3 . 1 . . . . . 28 VAL CB . 50782 1 85 . 1 . 1 30 30 VAL N N 15 123.393 0.3 . 1 . . . . . 28 VAL N . 50782 1 86 . 1 . 1 31 31 LEU H H 1 8.269 0.020 . 1 . . . . . 29 LEU H . 50782 1 87 . 1 . 1 31 31 LEU CA C 13 54.747 0.3 . 1 . . . . . 29 LEU CA . 50782 1 88 . 1 . 1 31 31 LEU CB C 13 42.191 0.3 . 1 . . . . . 29 LEU CB . 50782 1 89 . 1 . 1 31 31 LEU N N 15 126.627 0.3 . 1 . . . . . 29 LEU N . 50782 1 90 . 1 . 1 32 32 LYS H H 1 8.241 0.020 . 1 . . . . . 30 LYS H . 50782 1 91 . 1 . 1 32 32 LYS CA C 13 55.879 0.3 . 1 . . . . . 30 LYS CA . 50782 1 92 . 1 . 1 32 32 LYS CB C 13 32.877 0.3 . 1 . . . . . 30 LYS CB . 50782 1 93 . 1 . 1 32 32 LYS N N 15 122.597 0.3 . 1 . . . . . 30 LYS N . 50782 1 94 . 1 . 1 33 33 GLY H H 1 8.307 0.020 . 1 . . . . . 31 GLY H . 50782 1 95 . 1 . 1 33 33 GLY CA C 13 44.970 0.3 . 1 . . . . . 31 GLY CA . 50782 1 96 . 1 . 1 33 33 GLY N N 15 110.174 0.3 . 1 . . . . . 31 GLY N . 50782 1 97 . 1 . 1 34 34 ILE H H 1 7.900 0.020 . 1 . . . . . 32 ILE H . 50782 1 98 . 1 . 1 34 34 ILE CA C 13 61.488 0.3 . 1 . . . . . 32 ILE CA . 50782 1 99 . 1 . 1 34 34 ILE CB C 13 38.332 0.3 . 1 . . . . . 32 ILE CB . 50782 1 100 . 1 . 1 34 34 ILE N N 15 119.302 0.3 . 1 . . . . . 32 ILE N . 50782 1 101 . 1 . 1 35 35 HIS H H 1 8.306 0.020 . 1 . . . . . 33 HIS H . 50782 1 102 . 1 . 1 35 35 HIS CA C 13 55.725 0.3 . 1 . . . . . 33 HIS CA . 50782 1 103 . 1 . 1 35 35 HIS CB C 13 29.892 0.3 . 1 . . . . . 33 HIS CB . 50782 1 104 . 1 . 1 35 35 HIS N N 15 122.009 0.3 . 1 . . . . . 33 HIS N . 50782 1 105 . 1 . 1 36 36 GLY H H 1 7.935 0.020 . 1 . . . . . 34 GLY H . 50782 1 106 . 1 . 1 36 36 GLY CA C 13 46.050 0.3 . 1 . . . . . 34 GLY CA . 50782 1 107 . 1 . 1 36 36 GLY N N 15 116.211 0.3 . 1 . . . . . 34 GLY N . 50782 1 stop_ save_