data_25929 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25929 _Entry.Title ; Transmembrane domain of mouse Fas/CD95 death receptor ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-12-21 _Entry.Accession_date 2015-12-21 _Entry.Last_release_date 2016-01-25 _Entry.Original_release_date 2016-01-25 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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 Qingshan Fu . . . . 25929 2 James Chou . J. . . 25929 3 Hao Wu . . . . 25929 4 Tianmin Fu . . . . 25929 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 PSI:Biology 'Membrane Protein Structures by NMR' . 25929 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Fas transmembrane domain' . 25929 bicelle . 25929 'proline-based motif' . 25929 'transmembrane helix trimer' . 25929 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25929 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 52 25929 '15N chemical shifts' 25 25929 '1H chemical shifts' 25 25929 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2016-07-22 2015-12-21 update BMRB 'update entry citation' 25929 1 . . 2016-01-25 2015-12-21 original author 'original release' 25929 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25930 'Transmembrane domain of human Fas/CD95 death receptor' 25929 PDB 2NA6 'BMRB Entry Tracking System' 25929 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25929 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26853147 _Citation.Full_citation . _Citation.Title ; Structural Basis and Functional Role of Intramembrane Trimerization of the Fas/CD95 Death Receptor ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Mol. Cell' _Citation.Journal_name_full . _Citation.Journal_volume 61 _Citation.Journal_issue 4 _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 602 _Citation.Page_last 613 _Citation.Year 2016 _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 Qingshan Fu . . . . 25929 1 2 Tianmin Fu . . . . 25929 1 3 Anthony Cruz . C. . . 25929 1 4 Prabuddha Sengupta . . . . 25929 1 5 Stacy Thomas . K. . . 25929 1 6 Shuqing Wang . . . . 25929 1 7 Richard Siegel . M. . . 25929 1 8 Hao Wu . . . . 25929 1 9 James Chou . J. . . 25929 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25929 _Assembly.ID 1 _Assembly.Name 'Transmembrane domain of mouse Fas/CD95 death receptor' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $Mouse_Fas_Transmembrane_Domain A . yes native no no . . . 25929 1 2 entity_2 1 $Mouse_Fas_Transmembrane_Domain B . yes native no no . . . 25929 1 3 entity_3 1 $Mouse_Fas_Transmembrane_Domain C . yes native no no . . . 25929 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Mouse_Fas_Transmembrane_Domain _Entity.Sf_category entity _Entity.Sf_framecode Mouse_Fas_Transmembrane_Domain _Entity.Entry_ID 25929 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Mouse_Fas_Transmembrane_Domain _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B,C _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; RNRLWLLTILVLLIPLVFIY RKYRKRKS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _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 28 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3580.532 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 167 ARG . 25929 1 2 168 ASN . 25929 1 3 169 ARG . 25929 1 4 170 LEU . 25929 1 5 171 TRP . 25929 1 6 172 LEU . 25929 1 7 173 LEU . 25929 1 8 174 THR . 25929 1 9 175 ILE . 25929 1 10 176 LEU . 25929 1 11 177 VAL . 25929 1 12 178 LEU . 25929 1 13 179 LEU . 25929 1 14 180 ILE . 25929 1 15 181 PRO . 25929 1 16 182 LEU . 25929 1 17 183 VAL . 25929 1 18 184 PHE . 25929 1 19 185 ILE . 25929 1 20 186 TYR . 25929 1 21 187 ARG . 25929 1 22 188 LYS . 25929 1 23 189 TYR . 25929 1 24 190 ARG . 25929 1 25 191 LYS . 25929 1 26 192 ARG . 25929 1 27 193 LYS . 25929 1 28 194 SER . 25929 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 . ARG 1 1 25929 1 . ASN 2 2 25929 1 . ARG 3 3 25929 1 . LEU 4 4 25929 1 . TRP 5 5 25929 1 . LEU 6 6 25929 1 . LEU 7 7 25929 1 . THR 8 8 25929 1 . ILE 9 9 25929 1 . LEU 10 10 25929 1 . VAL 11 11 25929 1 . LEU 12 12 25929 1 . LEU 13 13 25929 1 . ILE 14 14 25929 1 . PRO 15 15 25929 1 . LEU 16 16 25929 1 . VAL 17 17 25929 1 . PHE 18 18 25929 1 . ILE 19 19 25929 1 . TYR 20 20 25929 1 . ARG 21 21 25929 1 . LYS 22 22 25929 1 . TYR 23 23 25929 1 . ARG 24 24 25929 1 . LYS 25 25 25929 1 . ARG 26 26 25929 1 . LYS 27 27 25929 1 . SER 28 28 25929 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 25929 _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 $Mouse_Fas_Transmembrane_Domain . 10090 organism . 'Mus musculus' 'house mouse' . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . 25929 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 25929 _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 $Mouse_Fas_Transmembrane_Domain . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 (DE3)' . . . . . pMM-LR6 . . . 25929 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_NC-labeled _Sample.Sf_category sample _Sample.Sf_framecode NC-labeled _Sample.Entry_ID 25929 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '15N, 13C doubled labeled sample' _Sample.Aggregate_sample_number . _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 'Mouse Fas Transmembrane Domain' '[U-100% 13C; U-100% 15N]' . . 1 $Mouse_Fas_Transmembrane_Domain . . 1 . . mM 0.05 . . . 25929 1 2 DMPC '[U-100% 2H] acyl chains' . . . . . . 60 . . mM 1 . . . 25929 1 3 DHPC '[U-100% 2H] acyl chains' . . . . . . 120 . . mM 5 . . . 25929 1 4 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM 1 . . . 25929 1 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 25929 1 6 D2O 'natural abundance' . . . . . . 5 . . % . . . . 25929 1 stop_ save_ save_NCD-labeled _Sample.Sf_category sample _Sample.Sf_framecode NCD-labeled _Sample.Entry_ID 25929 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '15N, 13C, 2H triple labeled sample' _Sample.Aggregate_sample_number . _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 'Mouse Fas Transmembrane Domain' '[U-100% 13C; U-100% 15N; U-85% 2H]' . . 1 $Mouse_Fas_Transmembrane_Domain . . 1 . . mM 0.05 . . . 25929 2 2 DMPC 'natural abundance' . . . . . . 60 . . mM 1 . . . 25929 2 3 DHPC 'natural abundance' . . . . . . 120 . . mM 5 . . . 25929 2 4 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM 1 . . . 25929 2 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 25929 2 6 D2O 'natural abundance' . . . . . . 5 . . % . . . . 25929 2 stop_ save_ save_Mix-labeled _Sample.Sf_category sample _Sample.Sf_framecode Mix-labeled _Sample.Entry_ID 25929 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Mixed isotope labeled' _Sample.Aggregate_sample_number . _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 'Mouse Fas Transmembrane Domain' '[U-100% 15N; U-100% 2H]' . . 1 $Mouse_Fas_Transmembrane_Domain . . 0.5 . . mM 0.05 . . . 25929 3 2 'Mouse Fas Transmembrane Domain' '[U-15% 13C]' . . 1 $Mouse_Fas_Transmembrane_Domain . . 0.5 . . mM 0.05 . . . 25929 3 3 DMPC '[U-100% 2H] acyl chains' . . . . . . 60 . . mM 1 . . . 25929 3 4 DHPC '[U-100% 2H] acyl chains' . . . . . . 120 . . mM 5 . . . 25929 3 5 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM 1 . . . 25929 3 6 H2O 'natural abundance' . . . . . . 95 . . % . . . . 25929 3 7 D2O 'natural abundance' . . . . . . 5 . . % . . . . 25929 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 25929 _Sample_condition_list.ID 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 'ionic strength' 50 20 mM 25929 1 pH 6.8 0.1 pH 25929 1 pressure 1 . atm 25929 1 temperature 273 . K 25929 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25929 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 25929 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25929 1 processing 25929 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 25929 _Software.ID 2 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 25929 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25929 2 'data analysis' 25929 2 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 25929 _Software.ID 3 _Software.Name X-PLOR_NIH _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 25929 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25929 3 'structure solution' 25929 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25929 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 25929 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25929 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 25929 1 2 spectrometer_2 Bruker Avance . 800 . . . 25929 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 25929 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N TROSY HSQC' no . . . . . . . . . . 2 $NCD-labeled isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25929 1 2 '3D TROSY HNCA' no . . . . . . . . . . 2 $NCD-labeled isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25929 1 3 '3D TROSY HN(CO)CA' no . . . . . . . . . . 2 $NCD-labeled isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25929 1 4 '3D TROSY HN(CA)CO' no . . . . . . . . . . 2 $NCD-labeled isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25929 1 5 '3D TROSY HNCO' no . . . . . . . . . . 2 $NCD-labeled isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25929 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $NC-labeled isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25929 1 7 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $NC-labeled isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25929 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . 3 $Mix-labeled isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25929 1 9 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 3 $Mix-labeled isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25929 1 10 '2D 1H-15N TROSY HSQC' no . . . . . . . . . . 3 $Mix-labeled isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25929 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25929 _Chem_shift_reference.ID 1 _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 carbon' . . . . ppm 0 external direct 1 . . . . . 25929 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 25929 1 N 15 urea nitrogen . . . . ppm 77 external direct 1 . . . . . 25929 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25929 _Assigned_chem_shift_list.ID 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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N TROSY HSQC' . . . 25929 1 2 '3D TROSY HNCA' . . . 25929 1 3 '3D TROSY HN(CO)CA' . . . 25929 1 4 '3D TROSY HN(CA)CO' . . . 25929 1 5 '3D TROSY HNCO' . . . 25929 1 6 '3D 1H-15N NOESY' . . . 25929 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 $XEASY . . 25929 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 ASN C C 13 175.924 0.020 . 1 . . . A 168 ASN C . 25929 1 2 . 1 1 2 2 ASN CA C 13 50.858 0.002 . 1 . . . A 168 ASN CA . 25929 1 3 . 1 1 3 3 ARG H H 1 8.918 0.001 . 1 . . . A 169 ARG H . 25929 1 4 . 1 1 3 3 ARG C C 13 177.148 0.006 . 1 . . . A 169 ARG C . 25929 1 5 . 1 1 3 3 ARG CA C 13 54.976 0.010 . 1 . . . A 169 ARG CA . 25929 1 6 . 1 1 3 3 ARG N N 15 122.349 0.012 . 1 . . . A 169 ARG N . 25929 1 7 . 1 1 4 4 LEU H H 1 8.395 0.001 . 1 . . . A 170 LEU H . 25929 1 8 . 1 1 4 4 LEU C C 13 179.582 0.020 . 1 . . . A 170 LEU C . 25929 1 9 . 1 1 4 4 LEU CA C 13 54.401 0.027 . 1 . . . A 170 LEU CA . 25929 1 10 . 1 1 4 4 LEU N N 15 120.068 0.011 . 1 . . . A 170 LEU N . 25929 1 11 . 1 1 5 5 TRP H H 1 7.967 0.002 . 1 . . . A 171 TRP H . 25929 1 12 . 1 1 5 5 TRP C C 13 177.703 0.010 . 1 . . . A 171 TRP C . 25929 1 13 . 1 1 5 5 TRP CA C 13 57.089 0.030 . 1 . . . A 171 TRP CA . 25929 1 14 . 1 1 5 5 TRP N N 15 120.110 0.009 . 1 . . . A 171 TRP N . 25929 1 15 . 1 1 6 6 LEU H H 1 7.458 0.001 . 1 . . . A 172 LEU H . 25929 1 16 . 1 1 6 6 LEU C C 13 178.035 0.040 . 1 . . . A 172 LEU C . 25929 1 17 . 1 1 6 6 LEU CA C 13 54.778 0.004 . 1 . . . A 172 LEU CA . 25929 1 18 . 1 1 6 6 LEU N N 15 120.127 0.010 . 1 . . . A 172 LEU N . 25929 1 19 . 1 1 7 7 LEU H H 1 7.746 0.001 . 1 . . . A 173 LEU H . 25929 1 20 . 1 1 7 7 LEU C C 13 177.691 0.030 . 1 . . . A 173 LEU C . 25929 1 21 . 1 1 7 7 LEU CA C 13 54.782 0.022 . 1 . . . A 173 LEU CA . 25929 1 22 . 1 1 7 7 LEU N N 15 117.233 0.014 . 1 . . . A 173 LEU N . 25929 1 23 . 1 1 8 8 THR H H 1 7.806 0.002 . 1 . . . A 174 THR H . 25929 1 24 . 1 1 8 8 THR C C 13 175.536 0.008 . 1 . . . A 174 THR C . 25929 1 25 . 1 1 8 8 THR CA C 13 64.504 0.055 . 1 . . . A 174 THR CA . 25929 1 26 . 1 1 8 8 THR N N 15 113.615 0.014 . 1 . . . A 174 THR N . 25929 1 27 . 1 1 9 9 ILE H H 1 7.612 0.002 . 1 . . . A 175 ILE H . 25929 1 28 . 1 1 9 9 ILE C C 13 176.703 0.010 . 1 . . . A 175 ILE C . 25929 1 29 . 1 1 9 9 ILE CA C 13 61.682 0.056 . 1 . . . A 175 ILE CA . 25929 1 30 . 1 1 9 9 ILE N N 15 118.908 0.013 . 1 . . . A 175 ILE N . 25929 1 31 . 1 1 10 10 LEU H H 1 7.639 0.001 . 1 . . . A 176 LEU H . 25929 1 32 . 1 1 10 10 LEU C C 13 177.778 0.009 . 1 . . . A 176 LEU C . 25929 1 33 . 1 1 10 10 LEU CA C 13 55.175 0.043 . 1 . . . A 176 LEU CA . 25929 1 34 . 1 1 10 10 LEU N N 15 117.607 0.018 . 1 . . . A 176 LEU N . 25929 1 35 . 1 1 11 11 VAL H H 1 7.825 0.001 . 1 . . . A 177 VAL H . 25929 1 36 . 1 1 11 11 VAL C C 13 176.264 0.020 . 1 . . . A 177 VAL C . 25929 1 37 . 1 1 11 11 VAL CA C 13 62.800 0.049 . 1 . . . A 177 VAL CA . 25929 1 38 . 1 1 11 11 VAL N N 15 115.153 0.010 . 1 . . . A 177 VAL N . 25929 1 39 . 1 1 12 12 LEU H H 1 7.438 0.001 . 1 . . . A 178 LEU H . 25929 1 40 . 1 1 12 12 LEU C C 13 177.397 0.011 . 1 . . . A 178 LEU C . 25929 1 41 . 1 1 12 12 LEU CA C 13 53.595 0.004 . 1 . . . A 178 LEU CA . 25929 1 42 . 1 1 12 12 LEU N N 15 115.964 0.012 . 1 . . . A 178 LEU N . 25929 1 43 . 1 1 13 13 LEU H H 1 7.841 0.001 . 1 . . . A 179 LEU H . 25929 1 44 . 1 1 13 13 LEU C C 13 178.471 0.023 . 1 . . . A 179 LEU C . 25929 1 45 . 1 1 13 13 LEU CA C 13 54.354 0.022 . 1 . . . A 179 LEU CA . 25929 1 46 . 1 1 13 13 LEU N N 15 115.601 0.008 . 1 . . . A 179 LEU N . 25929 1 47 . 1 1 14 14 ILE H H 1 7.818 0.001 . 1 . . . A 180 ILE H . 25929 1 48 . 1 1 14 14 ILE CA C 13 64.072 0.012 . 1 . . . A 180 ILE CA . 25929 1 49 . 1 1 14 14 ILE N N 15 115.987 0.009 . 1 . . . A 180 ILE N . 25929 1 50 . 1 1 15 15 PRO C C 13 177.711 0.024 . 1 . . . A 181 PRO C . 25929 1 51 . 1 1 15 15 PRO CA C 13 62.637 0.061 . 1 . . . A 181 PRO CA . 25929 1 52 . 1 1 16 16 LEU H H 1 7.076 0.001 . 1 . . . A 182 LEU H . 25929 1 53 . 1 1 16 16 LEU C C 13 178.099 0.014 . 1 . . . A 182 LEU C . 25929 1 54 . 1 1 16 16 LEU CA C 13 55.383 0.027 . 1 . . . A 182 LEU CA . 25929 1 55 . 1 1 16 16 LEU N N 15 115.512 0.010 . 1 . . . A 182 LEU N . 25929 1 56 . 1 1 17 17 VAL H H 1 8.198 0.001 . 1 . . . A 183 VAL H . 25929 1 57 . 1 1 17 17 VAL C C 13 177.565 0.035 . 1 . . . A 183 VAL C . 25929 1 58 . 1 1 17 17 VAL CA C 13 63.646 0.046 . 1 . . . A 183 VAL CA . 25929 1 59 . 1 1 17 17 VAL N N 15 118.882 0.021 . 1 . . . A 183 VAL N . 25929 1 60 . 1 1 18 18 PHE H H 1 7.711 0.001 . 1 . . . A 184 PHE H . 25929 1 61 . 1 1 18 18 PHE C C 13 177.952 0.031 . 1 . . . A 184 PHE C . 25929 1 62 . 1 1 18 18 PHE CA C 13 59.073 0.035 . 1 . . . A 184 PHE CA . 25929 1 63 . 1 1 18 18 PHE N N 15 118.338 0.012 . 1 . . . A 184 PHE N . 25929 1 64 . 1 1 19 19 ILE H H 1 8.403 0.002 . 1 . . . A 185 ILE H . 25929 1 65 . 1 1 19 19 ILE C C 13 177.224 0.025 . 1 . . . A 185 ILE C . 25929 1 66 . 1 1 19 19 ILE CA C 13 61.943 0.054 . 1 . . . A 185 ILE CA . 25929 1 67 . 1 1 19 19 ILE N N 15 119.702 0.022 . 1 . . . A 185 ILE N . 25929 1 68 . 1 1 20 20 TYR H H 1 8.383 0.001 . 1 . . . A 186 TYR H . 25929 1 69 . 1 1 20 20 TYR C C 13 176.756 0.031 . 1 . . . A 186 TYR C . 25929 1 70 . 1 1 20 20 TYR CA C 13 58.935 0.038 . 1 . . . A 186 TYR CA . 25929 1 71 . 1 1 20 20 TYR N N 15 121.214 0.013 . 1 . . . A 186 TYR N . 25929 1 72 . 1 1 21 21 ARG H H 1 8.218 0.001 . 1 . . . A 187 ARG H . 25929 1 73 . 1 1 21 21 ARG C C 13 178.319 0.010 . 1 . . . A 187 ARG C . 25929 1 74 . 1 1 21 21 ARG CA C 13 56.007 0.013 . 1 . . . A 187 ARG CA . 25929 1 75 . 1 1 21 21 ARG N N 15 116.735 0.020 . 1 . . . A 187 ARG N . 25929 1 76 . 1 1 22 22 LYS H H 1 7.581 0.002 . 1 . . . A 188 LYS H . 25929 1 77 . 1 1 22 22 LYS C C 13 178.199 0.000 . 1 . . . A 188 LYS C . 25929 1 78 . 1 1 22 22 LYS CA C 13 55.202 0.023 . 1 . . . A 188 LYS CA . 25929 1 79 . 1 1 22 22 LYS N N 15 118.514 0.014 . 1 . . . A 188 LYS N . 25929 1 80 . 1 1 23 23 TYR H H 1 7.831 0.001 . 1 . . . A 189 TYR H . 25929 1 81 . 1 1 23 23 TYR C C 13 176.618 0.034 . 1 . . . A 189 TYR C . 25929 1 82 . 1 1 23 23 TYR CA C 13 57.091 0.032 . 1 . . . A 189 TYR CA . 25929 1 83 . 1 1 23 23 TYR N N 15 118.092 0.009 . 1 . . . A 189 TYR N . 25929 1 84 . 1 1 24 24 ARG H H 1 7.733 0.001 . 1 . . . A 190 ARG H . 25929 1 85 . 1 1 24 24 ARG C C 13 176.584 0.006 . 1 . . . A 190 ARG C . 25929 1 86 . 1 1 24 24 ARG CA C 13 53.377 0.001 . 1 . . . A 190 ARG CA . 25929 1 87 . 1 1 24 24 ARG N N 15 119.194 0.010 . 1 . . . A 190 ARG N . 25929 1 88 . 1 1 25 25 LYS H H 1 7.720 0.001 . 1 . . . A 191 LYS H . 25929 1 89 . 1 1 25 25 LYS C C 13 176.700 0.010 . 1 . . . A 191 LYS C . 25929 1 90 . 1 1 25 25 LYS CA C 13 53.412 0.009 . 1 . . . A 191 LYS CA . 25929 1 91 . 1 1 25 25 LYS N N 15 120.820 0.016 . 1 . . . A 191 LYS N . 25929 1 92 . 1 1 26 26 ARG H H 1 7.816 0.002 . 1 . . . A 192 ARG H . 25929 1 93 . 1 1 26 26 ARG C C 13 176.144 0.009 . 1 . . . A 192 ARG C . 25929 1 94 . 1 1 26 26 ARG CA C 13 53.237 0.021 . 1 . . . A 192 ARG CA . 25929 1 95 . 1 1 26 26 ARG N N 15 122.029 0.018 . 1 . . . A 192 ARG N . 25929 1 96 . 1 1 27 27 LYS H H 1 8.094 0.001 . 1 . . . A 193 LYS H . 25929 1 97 . 1 1 27 27 LYS C C 13 175.657 0.030 . 1 . . . A 193 LYS C . 25929 1 98 . 1 1 27 27 LYS CA C 13 53.070 0.022 . 1 . . . A 193 LYS CA . 25929 1 99 . 1 1 27 27 LYS N N 15 123.054 0.015 . 1 . . . A 193 LYS N . 25929 1 100 . 1 1 28 28 SER H H 1 7.758 0.002 . 1 . . . A 194 SER H . 25929 1 101 . 1 1 28 28 SER CA C 13 56.936 0.007 . 1 . . . A 194 SER CA . 25929 1 102 . 1 1 28 28 SER N N 15 123.159 0.019 . 1 . . . A 194 SER N . 25929 1 stop_ save_