data_34621 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34621 _Entry.Title ; NMR structure of the Bak transmembrane helix in DPC micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-05-05 _Entry.Accession_date 2021-05-05 _Entry.Last_release_date 2021-06-11 _Entry.Original_release_date 2021-06-11 _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 NMR' _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 L. Sperl L. E. . . 34621 2 F. Hagn F. . . . 34621 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID APOPTOSIS . 34621 'Bcl2 proteins' . 34621 mitochondria . 34621 'pore formation' . 34621 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34621 spectral_peak_list 1 34621 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 49 34621 '15N chemical shifts' 24 34621 '1H chemical shifts' 24 34621 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 . . 2021-11-07 2021-05-05 update BMRB 'update entry citation' 34621 1 . . 2021-06-22 2021-05-05 original author 'original release' 34621 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7OFM 'BMRB Entry Tracking System' 34621 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34621 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34523144 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; High-resolution analysis of the conformational transition of pro-apoptotic Bak at the lipid membrane ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'EMBO J.' _Citation.Journal_name_full 'The EMBO journal' _Citation.Journal_volume 40 _Citation.Journal_issue 20 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1460-2075 _Citation.Journal_CSD 0353 _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 e107159 _Citation.Page_last e107159 _Citation.Year 2021 _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 L. Sperl L. E. . . 34621 1 2 F. Ruhrnossl F. . . . 34621 1 3 A. Schiller A. . . . 34621 1 4 M. Haslbeck M. . . . 34621 1 5 F. Hagn F. . . . 34621 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34621 _Assembly.ID 1 _Assembly.Name 'Bcl-2 homologous antagonist/killer' _Assembly.BMRB_code . _Assembly.Number_of_components . _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 unit_1 1 $entity_1 A A yes . . . . . . 34621 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34621 _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 A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SLGNGPILNVLVVLGVVLLG QFVVRRFFKS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 30 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3244.936 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Apoptosis regulator BAK' common 34621 1 'Bcl-2-like protein 7' common 34621 1 Bcl2-L-7 common 34621 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 . SER . 34621 1 2 . LEU . 34621 1 3 . GLY . 34621 1 4 . ASN . 34621 1 5 . GLY . 34621 1 6 . PRO . 34621 1 7 . ILE . 34621 1 8 . LEU . 34621 1 9 . ASN . 34621 1 10 . VAL . 34621 1 11 . LEU . 34621 1 12 . VAL . 34621 1 13 . VAL . 34621 1 14 . LEU . 34621 1 15 . GLY . 34621 1 16 . VAL . 34621 1 17 . VAL . 34621 1 18 . LEU . 34621 1 19 . LEU . 34621 1 20 . GLY . 34621 1 21 . GLN . 34621 1 22 . PHE . 34621 1 23 . VAL . 34621 1 24 . VAL . 34621 1 25 . ARG . 34621 1 26 . ARG . 34621 1 27 . PHE . 34621 1 28 . PHE . 34621 1 29 . LYS . 34621 1 30 . SER . 34621 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 . SER 1 1 34621 1 . LEU 2 2 34621 1 . GLY 3 3 34621 1 . ASN 4 4 34621 1 . GLY 5 5 34621 1 . PRO 6 6 34621 1 . ILE 7 7 34621 1 . LEU 8 8 34621 1 . ASN 9 9 34621 1 . VAL 10 10 34621 1 . LEU 11 11 34621 1 . VAL 12 12 34621 1 . VAL 13 13 34621 1 . LEU 14 14 34621 1 . GLY 15 15 34621 1 . VAL 16 16 34621 1 . VAL 17 17 34621 1 . LEU 18 18 34621 1 . LEU 19 19 34621 1 . GLY 20 20 34621 1 . GLN 21 21 34621 1 . PHE 22 22 34621 1 . VAL 23 23 34621 1 . VAL 24 24 34621 1 . ARG 25 25 34621 1 . ARG 26 26 34621 1 . PHE 27 27 34621 1 . PHE 28 28 34621 1 . LYS 29 29 34621 1 . SER 30 30 34621 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 34621 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . 'BAK1, BAK, BCL2L7, CDN1' . 34621 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 34621 _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' . . 562 Escherichia coli . . . . . . . . . . 34621 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34621 _Sample.ID 1 _Sample.Name . _Sample.Type micelle _Sample.Sub_type . _Sample.Details ; 400 uM [U-13C; U-15N; U-2H] Bak-TMH, 20 mM sodium phosphate, 50 mM sodium chloride, 0.5 mM EDTA, 5 mM DTT, 300 mM DPC, 95% H2O/5% D2O ; _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 Bak-TMH '[U-13C; U-15N; U-2H]' . . 1 $entity_1 . . 400 . . uM . . . . 34621 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 34621 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 34621 1 4 EDTA 'natural abundance' . . . . . . 0.5 . . mM . . . . 34621 1 5 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 34621 1 6 DPC 'natural abundance' . . . . . . 300 . . mM . . . . 34621 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 34621 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 100 . mM 34621 1 pH 7.0 . pH 34621 1 pressure 1 . atm 34621 1 temperature 310 . K 34621 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34621 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34621 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 34621 1 processing . 34621 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34621 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'U Wisconsin-Madison' . . 34621 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34621 2 'peak picking' . 34621 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34621 _Software.ID 3 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 34621 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34621 3 'structure calculation' . 34621 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34621 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _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 34621 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 NMR_spectrometer_1 Bruker 'AVANCE III' . 800 . . . 34621 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 34621 _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 . . . . . . . . . . . . . . . . . 34621 1 2 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34621 1 3 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34621 1 4 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34621 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 34621 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 0.000 internal indirect 0.251449530 . . . . . 34621 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34621 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 34621 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 34621 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 34621 1 2 '3D HNCO' . . . 34621 1 3 '3D HNCA' . . . 34621 1 4 '3D 1H-15N NOESY' . . . 34621 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 6 6 PRO C C 13 176.097 0.05 . 1 . . . . A 6 PRO C . 34621 1 2 . 1 . 1 6 6 PRO CA C 13 61.401 0.05 . 1 . . . . A 6 PRO CA . 34621 1 3 . 1 . 1 7 7 ILE H H 1 7.931 0.02 . 1 . . . . A 7 ILE H . 34621 1 4 . 1 . 1 7 7 ILE C C 13 175.154 0.05 . 1 . . . . A 7 ILE C . 34621 1 5 . 1 . 1 7 7 ILE CA C 13 60.439 0.05 . 1 . . . . A 7 ILE CA . 34621 1 6 . 1 . 1 7 7 ILE N N 15 119.668 0.05 . 1 . . . . A 7 ILE N . 34621 1 7 . 1 . 1 8 8 LEU H H 1 7.741 0.02 . 1 . . . . A 8 LEU H . 34621 1 8 . 1 . 1 8 8 LEU C C 13 176.213 0.05 . 1 . . . . A 8 LEU C . 34621 1 9 . 1 . 1 8 8 LEU CA C 13 54.631 0.05 . 1 . . . . A 8 LEU CA . 34621 1 10 . 1 . 1 8 8 LEU N N 15 123.407 0.05 . 1 . . . . A 8 LEU N . 34621 1 11 . 1 . 1 9 9 ASN H H 1 7.85 0.02 . 1 . . . . A 9 ASN H . 34621 1 12 . 1 . 1 9 9 ASN C C 13 175.348 0.05 . 1 . . . . A 9 ASN C . 34621 1 13 . 1 . 1 9 9 ASN CA C 13 52.777 0.05 . 1 . . . . A 9 ASN CA . 34621 1 14 . 1 . 1 9 9 ASN N N 15 118.715 0.05 . 1 . . . . A 9 ASN N . 34621 1 15 . 1 . 1 10 10 VAL H H 1 7.767 0.02 . 1 . . . . A 10 VAL H . 34621 1 16 . 1 . 1 10 10 VAL C C 13 175.325 0.05 . 1 . . . . A 10 VAL C . 34621 1 17 . 1 . 1 10 10 VAL CA C 13 62.983 0.05 . 1 . . . . A 10 VAL CA . 34621 1 18 . 1 . 1 10 10 VAL N N 15 120.816 0.05 . 1 . . . . A 10 VAL N . 34621 1 19 . 1 . 1 11 11 LEU H H 1 8.011 0.02 . 1 . . . . A 11 LEU H . 34621 1 20 . 1 . 1 11 11 LEU C C 13 176.86 0.05 . 1 . . . . A 11 LEU C . 34621 1 21 . 1 . 1 11 11 LEU CA C 13 54.7 0.05 . 1 . . . . A 11 LEU CA . 34621 1 22 . 1 . 1 11 11 LEU N N 15 121.952 0.05 . 1 . . . . A 11 LEU N . 34621 1 23 . 1 . 1 12 12 VAL H H 1 8.174 0.02 . 1 . . . . A 12 VAL H . 34621 1 24 . 1 . 1 12 12 VAL C C 13 175.513 0.05 . 1 . . . . A 12 VAL C . 34621 1 25 . 1 . 1 12 12 VAL CA C 13 63.632 0.05 . 1 . . . . A 12 VAL CA . 34621 1 26 . 1 . 1 12 12 VAL N N 15 120.814 0.05 . 1 . . . . A 12 VAL N . 34621 1 27 . 1 . 1 13 13 VAL H H 1 7.592 0.02 . 1 . . . . A 13 VAL H . 34621 1 28 . 1 . 1 13 13 VAL C C 13 175.735 0.05 . 1 . . . . A 13 VAL C . 34621 1 29 . 1 . 1 13 13 VAL CA C 13 63.885 0.05 . 1 . . . . A 13 VAL CA . 34621 1 30 . 1 . 1 13 13 VAL N N 15 121.319 0.05 . 1 . . . . A 13 VAL N . 34621 1 31 . 1 . 1 14 14 LEU H H 1 8.42 0.02 . 1 . . . . A 14 LEU H . 34621 1 32 . 1 . 1 14 14 LEU C C 13 176.941 0.05 . 1 . . . . A 14 LEU C . 34621 1 33 . 1 . 1 14 14 LEU CA C 13 54.628 0.05 . 1 . . . . A 14 LEU CA . 34621 1 34 . 1 . 1 14 14 LEU N N 15 121.155 0.05 . 1 . . . . A 14 LEU N . 34621 1 35 . 1 . 1 15 15 GLY H H 1 8.693 0.02 . 1 . . . . A 15 GLY H . 34621 1 36 . 1 . 1 15 15 GLY C C 13 172.933 0.05 . 1 . . . . A 15 GLY C . 34621 1 37 . 1 . 1 15 15 GLY CA C 13 44.08 0.05 . 1 . . . . A 15 GLY CA . 34621 1 38 . 1 . 1 15 15 GLY N N 15 109.333 0.05 . 1 . . . . A 15 GLY N . 34621 1 39 . 1 . 1 16 16 VAL H H 1 8.402 0.02 . 1 . . . . A 16 VAL H . 34621 1 40 . 1 . 1 16 16 VAL C C 13 176.324 0.05 . 1 . . . . A 16 VAL C . 34621 1 41 . 1 . 1 16 16 VAL CA C 13 63.725 0.05 . 1 . . . . A 16 VAL CA . 34621 1 42 . 1 . 1 16 16 VAL N N 15 124.206 0.05 . 1 . . . . A 16 VAL N . 34621 1 43 . 1 . 1 17 17 VAL H H 1 8.261 0.02 . 1 . . . . A 17 VAL H . 34621 1 44 . 1 . 1 17 17 VAL C C 13 176.152 0.05 . 1 . . . . A 17 VAL C . 34621 1 45 . 1 . 1 17 17 VAL CA C 13 63.517 0.05 . 1 . . . . A 17 VAL CA . 34621 1 46 . 1 . 1 17 17 VAL N N 15 122.825 0.05 . 1 . . . . A 17 VAL N . 34621 1 47 . 1 . 1 18 18 LEU H H 1 8.559 0.02 . 1 . . . . A 18 LEU H . 34621 1 48 . 1 . 1 18 18 LEU C C 13 177.744 0.05 . 1 . . . . A 18 LEU C . 34621 1 49 . 1 . 1 18 18 LEU CA C 13 54.793 0.05 . 1 . . . . A 18 LEU CA . 34621 1 50 . 1 . 1 18 18 LEU N N 15 122.556 0.05 . 1 . . . . A 18 LEU N . 34621 1 51 . 1 . 1 19 19 LEU H H 1 8.575 0.02 . 1 . . . . A 19 LEU H . 34621 1 52 . 1 . 1 19 19 LEU C C 13 177.644 0.05 . 1 . . . . A 19 LEU C . 34621 1 53 . 1 . 1 19 19 LEU CA C 13 54.458 0.05 . 1 . . . . A 19 LEU CA . 34621 1 54 . 1 . 1 19 19 LEU N N 15 122.516 0.05 . 1 . . . . A 19 LEU N . 34621 1 55 . 1 . 1 20 20 GLY H H 1 9.028 0.02 . 1 . . . . A 20 GLY H . 34621 1 56 . 1 . 1 20 20 GLY C C 13 173.142 0.05 . 1 . . . . A 20 GLY C . 34621 1 57 . 1 . 1 20 20 GLY CA C 13 44.095 0.05 . 1 . . . . A 20 GLY CA . 34621 1 58 . 1 . 1 20 20 GLY N N 15 111.157 0.05 . 1 . . . . A 20 GLY N . 34621 1 59 . 1 . 1 21 21 GLN H H 1 8.618 0.02 . 1 . . . . A 21 GLN H . 34621 1 60 . 1 . 1 21 21 GLN C C 13 175.269 0.05 . 1 . . . . A 21 GLN C . 34621 1 61 . 1 . 1 21 21 GLN CA C 13 55.386 0.05 . 1 . . . . A 21 GLN CA . 34621 1 62 . 1 . 1 21 21 GLN N N 15 122.464 0.05 . 1 . . . . A 21 GLN N . 34621 1 63 . 1 . 1 22 22 PHE H H 1 7.843 0.02 . 1 . . . . A 22 PHE H . 34621 1 64 . 1 . 1 22 22 PHE C C 13 175.287 0.05 . 1 . . . . A 22 PHE C . 34621 1 65 . 1 . 1 22 22 PHE CA C 13 57.678 0.05 . 1 . . . . A 22 PHE CA . 34621 1 66 . 1 . 1 22 22 PHE N N 15 121.996 0.05 . 1 . . . . A 22 PHE N . 34621 1 67 . 1 . 1 23 23 VAL H H 1 8.296 0.02 . 1 . . . . A 23 VAL H . 34621 1 68 . 1 . 1 23 23 VAL C C 13 176.138 0.05 . 1 . . . . A 23 VAL C . 34621 1 69 . 1 . 1 23 23 VAL CA C 13 62.713 0.05 . 1 . . . . A 23 VAL CA . 34621 1 70 . 1 . 1 23 23 VAL N N 15 120.794 0.05 . 1 . . . . A 23 VAL N . 34621 1 71 . 1 . 1 24 24 VAL H H 1 8.466 0.02 . 1 . . . . A 24 VAL H . 34621 1 72 . 1 . 1 24 24 VAL C C 13 176.113 0.05 . 1 . . . . A 24 VAL C . 34621 1 73 . 1 . 1 24 24 VAL CA C 13 63.483 0.05 . 1 . . . . A 24 VAL CA . 34621 1 74 . 1 . 1 24 24 VAL N N 15 121.911 0.05 . 1 . . . . A 24 VAL N . 34621 1 75 . 1 . 1 25 25 ARG H H 1 7.911 0.02 . 1 . . . . A 25 ARG H . 34621 1 76 . 1 . 1 25 25 ARG C C 13 176.327 0.05 . 1 . . . . A 25 ARG C . 34621 1 77 . 1 . 1 25 25 ARG CA C 13 55.83 0.05 . 1 . . . . A 25 ARG CA . 34621 1 78 . 1 . 1 25 25 ARG N N 15 119.827 0.05 . 1 . . . . A 25 ARG N . 34621 1 79 . 1 . 1 26 26 ARG H H 1 7.595 0.02 . 1 . . . . A 26 ARG H . 34621 1 80 . 1 . 1 26 26 ARG C C 13 175.985 0.05 . 1 . . . . A 26 ARG C . 34621 1 81 . 1 . 1 26 26 ARG CA C 13 53.753 0.05 . 1 . . . . A 26 ARG CA . 34621 1 82 . 1 . 1 26 26 ARG N N 15 119.298 0.05 . 1 . . . . A 26 ARG N . 34621 1 83 . 1 . 1 27 27 PHE H H 1 7.99 0.02 . 1 . . . . A 27 PHE H . 34621 1 84 . 1 . 1 27 27 PHE C C 13 174.135 0.05 . 1 . . . . A 27 PHE C . 34621 1 85 . 1 . 1 27 27 PHE CA C 13 56.045 0.05 . 1 . . . . A 27 PHE CA . 34621 1 86 . 1 . 1 27 27 PHE N N 15 118.812 0.05 . 1 . . . . A 27 PHE N . 34621 1 87 . 1 . 1 28 28 PHE H H 1 7.795 0.02 . 1 . . . . A 28 PHE H . 34621 1 88 . 1 . 1 28 28 PHE C C 13 173.377 0.05 . 1 . . . . A 28 PHE C . 34621 1 89 . 1 . 1 28 28 PHE CA C 13 54.614 0.05 . 1 . . . . A 28 PHE CA . 34621 1 90 . 1 . 1 28 28 PHE N N 15 119.973 0.05 . 1 . . . . A 28 PHE N . 34621 1 91 . 1 . 1 29 29 LYS H H 1 7.716 0.02 . 1 . . . . A 29 LYS H . 34621 1 92 . 1 . 1 29 29 LYS C C 13 173.83 0.05 . 1 . . . . A 29 LYS C . 34621 1 93 . 1 . 1 29 29 LYS CA C 13 52.777 0.05 . 1 . . . . A 29 LYS CA . 34621 1 94 . 1 . 1 29 29 LYS N N 15 124.082 0.05 . 1 . . . . A 29 LYS N . 34621 1 95 . 1 . 1 30 30 SER H H 1 7.882 0.02 . 1 . . . . A 30 SER H . 34621 1 96 . 1 . 1 30 30 SER CA C 13 56.611 0.05 . 1 . . . . A 30 SER CA . 34621 1 97 . 1 . 1 30 30 SER N N 15 125.989 0.05 . 1 . . . . A 30 SER N . 34621 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 34621 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D 1H-15N HSQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 I188N-H 118.026 8.092 L189N-H 120.643 8.091 N190N-H 115.482 7.821 V191N-H 118.084 7.776 L192N-H 118.993 8.050 V193N-H 117.826 8.160 V194H-N 118.439 7.611 L195N-H 118.253 8.428 G196N-H 106.436 8.682 V197N-H 121.299 8.402 V198N-H 119.908 8.267 L199N-H 119.639 8.559 L200N-H 119.644 8.578 G201N-H 108.238 9.032 Q202N-H 119.565 8.620 F203N-H 119.071 7.845 V204N-H 117.875 8.298 V205N-H 119.005 8.468 R206N-H 116.943 7.910 R207N-H 116.375 7.594 F208N-H 115.894 7.988 F209N-H 117.052 7.793 K210N-H 121.154 7.714 S211N-H 123.144 7.883 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . N 15 N . 'not observed' 22 ppm . . . 119 . . 34621 1 2 . . H 1 HN . 'not observed' 14 ppm . . . 4.7 . . 34621 1 stop_ save_