data_25930 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25930 _Entry.Title ; Transmembrane domain of human 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 . . . . 25930 2 James Chou . J. . . 25930 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 Solution NMR' . 25930 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Human Fas Transmembrane Domain' . 25930 'Proline-containing motif' . 25930 'Transmembrane Helix Trimer' . 25930 bicelle . 25930 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25930 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 51 25930 '15N chemical shifts' 24 25930 '1H chemical shifts' 24 25930 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' 25930 1 . . 2016-01-25 2015-12-21 original author 'original release' 25930 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25929 'Transmembrane domain of mouse Fas/CD95 death receptor' 25930 PDB 2NA7 'BMRB Entry Tracking System' 25930 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25930 _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 . . . . 25930 1 2 Tianmin Fu . . . . 25930 1 3 Anthony Cruz . C. . . 25930 1 4 Prabuddha Sengupta . . . . 25930 1 5 Stacy Thomas . K. . . 25930 1 6 Shuqing Wang . . . . 25930 1 7 Richard Siegel . M. . . 25930 1 8 Hao Wu . . . . 25930 1 9 James Chou . J. . . 25930 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25930 _Assembly.ID 1 _Assembly.Name 'Transmembrane domain of human 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 $Human_Fas_Transmembrane_Domain A . yes native no no . . . 25930 1 2 entity_2 1 $Human_Fas_Transmembrane_Domain B . yes native no no . . . 25930 1 3 entity_3 1 $Human_Fas_Transmembrane_Domain C . yes native no no . . . 25930 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Human_Fas_Transmembrane_Domain _Entity.Sf_category entity _Entity.Sf_framecode Human_Fas_Transmembrane_Domain _Entity.Entry_ID 25930 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Human_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 ; RSNLGWLSLLLLPIPLIVWV KRKEVQKT ; _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 3306.097 _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 1 171 ARG . 25930 1 2 172 SER . 25930 1 3 173 ASN . 25930 1 4 174 LEU . 25930 1 5 175 GLY . 25930 1 6 176 TRP . 25930 1 7 177 LEU . 25930 1 8 178 SER . 25930 1 9 179 LEU . 25930 1 10 180 LEU . 25930 1 11 181 LEU . 25930 1 12 182 LEU . 25930 1 13 183 PRO . 25930 1 14 184 ILE . 25930 1 15 185 PRO . 25930 1 16 186 LEU . 25930 1 17 187 ILE . 25930 1 18 188 VAL . 25930 1 19 189 TRP . 25930 1 20 190 VAL . 25930 1 21 191 LYS . 25930 1 22 192 ARG . 25930 1 23 193 LYS . 25930 1 24 194 GLU . 25930 1 25 195 VAL . 25930 1 26 196 GLN . 25930 1 27 197 LYS . 25930 1 28 198 THR . 25930 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 25930 1 . SER 2 2 25930 1 . ASN 3 3 25930 1 . LEU 4 4 25930 1 . GLY 5 5 25930 1 . TRP 6 6 25930 1 . LEU 7 7 25930 1 . SER 8 8 25930 1 . LEU 9 9 25930 1 . LEU 10 10 25930 1 . LEU 11 11 25930 1 . LEU 12 12 25930 1 . PRO 13 13 25930 1 . ILE 14 14 25930 1 . PRO 15 15 25930 1 . LEU 16 16 25930 1 . ILE 17 17 25930 1 . VAL 18 18 25930 1 . TRP 19 19 25930 1 . VAL 20 20 25930 1 . LYS 21 21 25930 1 . ARG 22 22 25930 1 . LYS 23 23 25930 1 . GLU 24 24 25930 1 . VAL 25 25 25930 1 . GLN 26 26 25930 1 . LYS 27 27 25930 1 . THR 28 28 25930 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 25930 _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 $Human_Fas_Transmembrane_Domain . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 25930 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 25930 _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 $Human_Fas_Transmembrane_Domain . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 (DE3)' . . . . . pMM-LR6 . . . 25930 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_NC-labeled _Sample.Sf_category sample _Sample.Sf_framecode NC-labeled _Sample.Entry_ID 25930 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'Human Fas Transmembrane Domain' '[U-100% 13C; U-100% 15N]' . . 1 $Human_Fas_Transmembrane_Domain . . 1 . . mM 0.05 . . . 25930 1 2 DMPC '[U-100% 2H] acyl chains' . . . . . . 60 . . mM 1 . . . 25930 1 3 DHPC '[U-100% 2H] acyl chains' . . . . . . 120 . . mM 5 . . . 25930 1 4 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM 1 . . . 25930 1 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 25930 1 6 D2O 'natural abundance' . . . . . . 5 . . % . . . . 25930 1 stop_ save_ save_NCD-labeled _Sample.Sf_category sample _Sample.Sf_framecode NCD-labeled _Sample.Entry_ID 25930 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'Human Fas Transmembrane Domain' '[U-100% 13C; U-100% 15N; U-85% 2H]' . . 1 $Human_Fas_Transmembrane_Domain . . 1 . . mM 0.05 . . . 25930 2 2 DMPC 'natural abundance' . . . . . . 60 . . mM 1 . . . 25930 2 3 DHPC 'natural abundance' . . . . . . 120 . . mM 5 . . . 25930 2 4 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM 1 . . . 25930 2 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 25930 2 6 D2O 'natural abundance' . . . . . . 5 . . % . . . . 25930 2 stop_ save_ save_Mix-labeled _Sample.Sf_category sample _Sample.Sf_framecode Mix-labeled _Sample.Entry_ID 25930 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'Human Fas Transmembrane Domain' '[U-100% 15N; U-100% 2H]' . . 1 $Human_Fas_Transmembrane_Domain . . 0.5 . . mM 0.05 . . . 25930 3 2 'Human Fas Transmembrane Domain' '[U-15% 13C]' . . 1 $Human_Fas_Transmembrane_Domain . . 0.5 . . mM 0.05 . . . 25930 3 3 DMPC '[U-100% 2H] acyl chains' . . . . . . 60 . . mM 1 . . . 25930 3 4 DHPC '[U-100% 2H] acyl chains' . . . . . . 120 . . mM 5 . . . 25930 3 5 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM 1 . . . 25930 3 6 H2O 'natural abundance' . . . . . . 95 . . % . . . . 25930 3 7 D2O 'natural abundance' . . . . . . 5 . . % . . . . 25930 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 25930 _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 25930 1 pH 6.8 0.1 pH 25930 1 pressure 1 . atm 25930 1 temperature 273 . K 25930 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25930 _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' . . 25930 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25930 1 processing 25930 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 25930 _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.' . . 25930 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25930 2 'data analysis' 25930 2 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 25930 _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' . . 25930 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25930 3 'structure solution' 25930 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 25930 _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 25930 _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 25930 _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 . . . 25930 1 2 spectrometer_2 Bruker Avance . 800 . . . 25930 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 25930 _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 . . . . . . . . . . . . . . . . 25930 1 2 '3D TROSY HNCA' no . . . . . . . . . . 2 $NCD-labeled isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25930 1 3 '3D TROSY HN(CA)CO' no . . . . . . . . . . 2 $NCD-labeled isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25930 1 4 '3D TROSY HNCO' no . . . . . . . . . . 2 $NCD-labeled isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25930 1 5 '3D 15N NOESY TROSY' no . . . . . . . . . . 1 $NC-labeled isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25930 1 6 '3D 13C NOESY for methyls' no . . . . . . . . . . 1 $NC-labeled isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25930 1 7 '3D 15N NOESY TROSY' no . . . . . . . . . . 3 $Mix-labeled isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25930 1 8 '2D 1H-13C HSQC' no . . . . . . . . . . 3 $Mix-labeled isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25930 1 9 '2D 1H-15N TROSY HSQC' no . . . . . . . . . . 3 $Mix-labeled isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25930 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 25930 _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 carbons' . . . . ppm 0 external direct 1 . . . . . 25930 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 25930 1 N 15 urea nitrogen . . . . ppm 77 external direct 1 . . . . . 25930 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 25930 _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 2 '3D TROSY HNCA' . . . 25930 1 3 '3D TROSY HN(CA)CO' . . . 25930 1 4 '3D TROSY HNCO' . . . 25930 1 5 '3D 15N NOESY TROSY' . . . 25930 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 SER C C 13 174.614 0.000 . 1 . . . A 172 SER C . 25930 1 2 . 1 1 2 2 SER CA C 13 61.835 0.000 . 1 . . . A 172 SER CA . 25930 1 3 . 1 1 3 3 ASN H H 1 8.868 0.001 . 1 . . . A 173 ASN H . 25930 1 4 . 1 1 3 3 ASN C C 13 176.283 0.020 . 1 . . . A 173 ASN C . 25930 1 5 . 1 1 3 3 ASN CA C 13 51.013 0.022 . 1 . . . A 173 ASN CA . 25930 1 6 . 1 1 3 3 ASN N N 15 122.177 0.004 . 1 . . . A 173 ASN N . 25930 1 7 . 1 1 4 4 LEU H H 1 8.448 0.002 . 1 . . . A 174 LEU H . 25930 1 8 . 1 1 4 4 LEU C C 13 179.003 0.010 . 1 . . . A 174 LEU C . 25930 1 9 . 1 1 4 4 LEU CA C 13 57.674 0.022 . 1 . . . A 174 LEU CA . 25930 1 10 . 1 1 4 4 LEU N N 15 120.879 0.008 . 1 . . . A 174 LEU N . 25930 1 11 . 1 1 5 5 GLY H H 1 8.559 0.002 . 1 . . . A 175 GLY H . 25930 1 12 . 1 1 5 5 GLY C C 13 176.118 0.000 . 1 . . . A 175 GLY C . 25930 1 13 . 1 1 5 5 GLY CA C 13 57.381 0.030 . 1 . . . A 175 GLY CA . 25930 1 14 . 1 1 5 5 GLY N N 15 108.644 0.011 . 1 . . . A 175 GLY N . 25930 1 15 . 1 1 6 6 TRP H H 1 7.964 0.002 . 1 . . . A 176 TRP H . 25930 1 16 . 1 1 6 6 TRP C C 13 178.235 0.030 . 1 . . . A 176 TRP C . 25930 1 17 . 1 1 6 6 TRP CA C 13 66.078 0.025 . 1 . . . A 176 TRP CA . 25930 1 18 . 1 1 6 6 TRP N N 15 121.514 0.006 . 1 . . . A 176 TRP N . 25930 1 19 . 1 1 7 7 LEU H H 1 7.913 0.001 . 1 . . . A 177 LEU H . 25930 1 20 . 1 1 7 7 LEU C C 13 178.916 0.012 . 1 . . . A 177 LEU C . 25930 1 21 . 1 1 7 7 LEU CA C 13 60.241 0.085 . 1 . . . A 177 LEU CA . 25930 1 22 . 1 1 7 7 LEU N N 15 118.696 0.005 . 1 . . . A 177 LEU N . 25930 1 23 . 1 1 8 8 SER H H 1 7.891 0.002 . 1 . . . A 178 SER H . 25930 1 24 . 1 1 8 8 SER C C 13 175.624 0.021 . 1 . . . A 178 SER C . 25930 1 25 . 1 1 8 8 SER CA C 13 47.787 0.036 . 1 . . . A 178 SER CA . 25930 1 26 . 1 1 8 8 SER N N 15 113.664 0.007 . 1 . . . A 178 SER N . 25930 1 27 . 1 1 9 9 LEU H H 1 7.527 0.001 . 1 . . . A 179 LEU H . 25930 1 28 . 1 1 9 9 LEU C C 13 177.671 0.020 . 1 . . . A 179 LEU C . 25930 1 29 . 1 1 9 9 LEU CA C 13 59.749 0.022 . 1 . . . A 179 LEU CA . 25930 1 30 . 1 1 9 9 LEU N N 15 120.431 0.009 . 1 . . . A 179 LEU N . 25930 1 31 . 1 1 10 10 LEU H H 1 7.550 0.001 . 1 . . . A 180 LEU H . 25930 1 32 . 1 1 10 10 LEU C C 13 176.429 0.023 . 1 . . . A 180 LEU C . 25930 1 33 . 1 1 10 10 LEU CA C 13 57.306 0.031 . 1 . . . A 180 LEU CA . 25930 1 34 . 1 1 10 10 LEU N N 15 114.720 0.011 . 1 . . . A 180 LEU N . 25930 1 35 . 1 1 11 11 LEU H H 1 7.409 0.004 . 1 . . . A 181 LEU H . 25930 1 36 . 1 1 11 11 LEU C C 13 178.981 0.010 . 1 . . . A 181 LEU C . 25930 1 37 . 1 1 11 11 LEU CA C 13 53.752 0.030 . 1 . . . A 181 LEU CA . 25930 1 38 . 1 1 11 11 LEU N N 15 111.951 0.007 . 1 . . . A 181 LEU N . 25930 1 39 . 1 1 12 12 LEU H H 1 7.558 0.000 . 1 . . . A 182 LEU H . 25930 1 40 . 1 1 12 12 LEU CA C 13 63.278 0.000 . 1 . . . A 182 LEU CA . 25930 1 41 . 1 1 12 12 LEU N N 15 118.970 0.009 . 1 . . . A 182 LEU N . 25930 1 42 . 1 1 13 13 PRO C C 13 177.629 0.000 . 1 . . . A 183 PRO C . 25930 1 43 . 1 1 13 13 PRO CA C 13 55.764 0.002 . 1 . . . A 183 PRO CA . 25930 1 44 . 1 1 14 14 ILE H H 1 7.915 0.000 . 1 . . . A 184 ILE H . 25930 1 45 . 1 1 14 14 ILE CA C 13 59.958 0.000 . 1 . . . A 184 ILE CA . 25930 1 46 . 1 1 14 14 ILE N N 15 114.009 0.011 . 1 . . . A 184 ILE N . 25930 1 47 . 1 1 15 15 PRO C C 13 177.548 0.000 . 1 . . . A 185 PRO C . 25930 1 48 . 1 1 15 15 PRO CA C 13 55.801 0.005 . 1 . . . A 185 PRO CA . 25930 1 49 . 1 1 16 16 LEU H H 1 6.885 0.000 . 1 . . . A 186 LEU H . 25930 1 50 . 1 1 16 16 LEU C C 13 177.926 0.000 . 1 . . . A 186 LEU C . 25930 1 51 . 1 1 16 16 LEU CA C 13 61.418 0.016 . 1 . . . A 186 LEU CA . 25930 1 52 . 1 1 16 16 LEU N N 15 115.064 0.011 . 1 . . . A 186 LEU N . 25930 1 53 . 1 1 17 17 ILE H H 1 8.102 0.000 . 1 . . . A 187 ILE H . 25930 1 54 . 1 1 17 17 ILE C C 13 177.772 0.000 . 1 . . . A 187 ILE C . 25930 1 55 . 1 1 17 17 ILE CA C 13 54.264 0.032 . 1 . . . A 187 ILE CA . 25930 1 56 . 1 1 17 17 ILE N N 15 119.018 0.009 . 1 . . . A 187 ILE N . 25930 1 57 . 1 1 18 18 VAL H H 1 7.897 0.000 . 1 . . . A 188 VAL H . 25930 1 58 . 1 1 18 18 VAL C C 13 177.673 0.000 . 1 . . . A 188 VAL C . 25930 1 59 . 1 1 18 18 VAL CA C 13 58.453 0.016 . 1 . . . A 188 VAL CA . 25930 1 60 . 1 1 18 18 VAL N N 15 118.238 0.007 . 1 . . . A 188 VAL N . 25930 1 61 . 1 1 19 19 TRP H H 1 8.101 0.000 . 1 . . . A 189 TRP H . 25930 1 62 . 1 1 19 19 TRP C C 13 178.658 0.000 . 1 . . . A 189 TRP C . 25930 1 63 . 1 1 19 19 TRP CA C 13 43.503 0.039 . 1 . . . A 189 TRP CA . 25930 1 64 . 1 1 19 19 TRP N N 15 119.811 0.006 . 1 . . . A 189 TRP N . 25930 1 65 . 1 1 20 20 VAL H H 1 8.218 0.005 . 1 . . . A 190 VAL H . 25930 1 66 . 1 1 20 20 VAL C C 13 178.409 0.000 . 1 . . . A 190 VAL C . 25930 1 67 . 1 1 20 20 VAL CA C 13 56.336 0.042 . 1 . . . A 190 VAL CA . 25930 1 68 . 1 1 20 20 VAL N N 15 117.110 0.010 . 1 . . . A 190 VAL N . 25930 1 69 . 1 1 21 21 LYS H H 1 7.991 0.000 . 1 . . . A 191 LYS H . 25930 1 70 . 1 1 21 21 LYS C C 13 178.540 0.000 . 1 . . . A 191 LYS C . 25930 1 71 . 1 1 21 21 LYS CA C 13 58.848 0.018 . 1 . . . A 191 LYS CA . 25930 1 72 . 1 1 21 21 LYS N N 15 119.145 0.008 . 1 . . . A 191 LYS N . 25930 1 73 . 1 1 22 22 ARG H H 1 7.847 0.000 . 1 . . . A 192 ARG H . 25930 1 74 . 1 1 22 22 ARG C C 13 177.491 0.000 . 1 . . . A 192 ARG C . 25930 1 75 . 1 1 22 22 ARG CA C 13 59.682 0.031 . 1 . . . A 192 ARG CA . 25930 1 76 . 1 1 22 22 ARG N N 15 119.899 0.003 . 1 . . . A 192 ARG N . 25930 1 77 . 1 1 23 23 LYS H H 1 7.778 0.000 . 1 . . . A 193 LYS H . 25930 1 78 . 1 1 23 23 LYS C C 13 177.501 0.000 . 1 . . . A 193 LYS C . 25930 1 79 . 1 1 23 23 LYS CA C 13 57.572 0.022 . 1 . . . A 193 LYS CA . 25930 1 80 . 1 1 23 23 LYS N N 15 120.616 0.006 . 1 . . . A 193 LYS N . 25930 1 81 . 1 1 24 24 GLU H H 1 7.948 0.001 . 1 . . . A 194 GLU H . 25930 1 82 . 1 1 24 24 GLU C C 13 177.192 0.000 . 1 . . . A 194 GLU C . 25930 1 83 . 1 1 24 24 GLU CA C 13 57.924 0.035 . 1 . . . A 194 GLU CA . 25930 1 84 . 1 1 24 24 GLU N N 15 121.156 0.009 . 1 . . . A 194 GLU N . 25930 1 85 . 1 1 25 25 VAL H H 1 7.880 0.000 . 1 . . . A 195 VAL H . 25930 1 86 . 1 1 25 25 VAL C C 13 176.513 0.000 . 1 . . . A 195 VAL C . 25930 1 87 . 1 1 25 25 VAL CA C 13 46.871 0.029 . 1 . . . A 195 VAL CA . 25930 1 88 . 1 1 25 25 VAL N N 15 120.390 0.001 . 1 . . . A 195 VAL N . 25930 1 89 . 1 1 26 26 GLN H H 1 8.207 0.000 . 1 . . . A 196 GLN H . 25930 1 90 . 1 1 26 26 GLN C C 13 176.006 0.000 . 1 . . . A 196 GLN C . 25930 1 91 . 1 1 26 26 GLN CA C 13 54.827 0.022 . 1 . . . A 196 GLN CA . 25930 1 92 . 1 1 26 26 GLN N N 15 124.132 0.005 . 1 . . . A 196 GLN N . 25930 1 93 . 1 1 27 27 LYS H H 1 8.262 0.000 . 1 . . . A 197 LYS H . 25930 1 94 . 1 1 27 27 LYS C C 13 176.286 0.000 . 1 . . . A 197 LYS C . 25930 1 95 . 1 1 27 27 LYS CA C 13 56.702 0.019 . 1 . . . A 197 LYS CA . 25930 1 96 . 1 1 27 27 LYS N N 15 124.255 0.005 . 1 . . . A 197 LYS N . 25930 1 97 . 1 1 28 28 THR H H 1 7.735 0.000 . 1 . . . A 198 THR H . 25930 1 98 . 1 1 28 28 THR CA C 13 49.168 0.000 . 1 . . . A 198 THR CA . 25930 1 99 . 1 1 28 28 THR N N 15 121.461 0.002 . 1 . . . A 198 THR N . 25930 1 stop_ save_