data_17985 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17985 _Entry.Title ; Structure of BST-2/Tetherin Transmembrane Domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-10-07 _Entry.Accession_date 2011-10-07 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _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.Entry_ID 1 Mark Skasko . . . 17985 2 Yan Wang . . . 17985 3 Ye Tian . . . 17985 4 Andrey Tokarev . . . 17985 5 Jason Munguia . . . 17985 6 Autumn Ruiz . . . 17985 7 Edward Stephens . . . 17985 8 Stanley Opella . . . 17985 9 John Guatelli . . . 17985 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 'not applicable' 'not applicable' . 17985 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID BST-2 . 17985 Membrane . 17985 Micelle . 17985 NMR . 17985 Vpu . 17985 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17985 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 24 17985 '15N chemical shifts' 23 17985 '1H chemical shifts' 23 17985 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 . . 2012-02-14 2011-10-07 update BMRB 'update entry citation' 17985 1 . . 2011-12-12 2011-10-07 original author 'original release' 17985 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LK9 'BMRB Entry Tracking System' 17985 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17985 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22072710 _Citation.Full_citation . _Citation.Title 'HIV-1 Vpu protein antagonizes innate restriction factor BST-2 via lipid-embedded helix-helix interactions.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 287 _Citation.Journal_issue 1 _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 58 _Citation.Page_last 67 _Citation.Year 2012 _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.Entry_ID _Citation_author.Citation_ID 1 Mark Skasko . . . 17985 1 2 Yan Wang . . . 17985 1 3 Ye Tian . . . 17985 1 4 Andrey Tokarev . . . 17985 1 5 Jason Munguia . . . 17985 1 6 Autumn Ruiz . . . 17985 1 7 Edward Stephens . B. . 17985 1 8 Stanley Opella . J. . 17985 1 9 John Guatelli . . . 17985 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17985 _Assembly.ID 1 _Assembly.Name BST-2 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 BST-2 1 $BST-2 A . yes native no no . . . 17985 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_BST-2 _Entity.Sf_category entity _Entity.Sf_framecode BST-2 _Entity.Entry_ID 17985 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name BST-2 _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 ; LLLGIGILVLLIIVILGVPL IIFT ; _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 24 _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 2529.350 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2014-05-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2LK9 . "Structure Of Bst-2TETHERIN TRANSMEMBRANE DOMAIN" . . . . . 100.00 35 100.00 100.00 5.71e-03 . . . . 17985 1 2 no DBJ BAA05679 . "BST-2 [Homo sapiens]" . . . . . 100.00 180 100.00 100.00 3.82e-05 . . . . 17985 1 3 no DBJ BAD96844 . "bone marrow stromal cell antigen 2 variant [Homo sapiens]" . . . . . 100.00 180 100.00 100.00 3.78e-05 . . . . 17985 1 4 no DBJ BAF83788 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 180 100.00 100.00 3.82e-05 . . . . 17985 1 5 no DBJ BAG64608 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 216 100.00 100.00 1.33e-05 . . . . 17985 1 6 no GB AAH33873 . "Bone marrow stromal cell antigen 2 [Homo sapiens]" . . . . . 100.00 180 100.00 100.00 3.82e-05 . . . . 17985 1 7 no GB ACX46128 . "tetherin [Gorilla gorilla]" . . . . . 100.00 185 100.00 100.00 9.36e-05 . . . . 17985 1 8 no GB ADI58594 . "bone marrow stromal cell antigen 2 [Gorilla gorilla]" . . . . . 100.00 185 100.00 100.00 5.30e-05 . . . . 17985 1 9 no GB ADI58595 . "bone marrow stromal cell antigen 2 [Pan paniscus]" . . . . . 100.00 185 100.00 100.00 3.70e-05 . . . . 17985 1 10 no GB EAW84602 . "bone marrow stromal cell antigen 2, isoform CRA_a [Homo sapiens]" . . . . . 100.00 180 100.00 100.00 3.82e-05 . . . . 17985 1 11 no REF NP_001266147 . "bone marrow stromal cell antigen 2 [Pan paniscus]" . . . . . 100.00 185 100.00 100.00 3.70e-05 . . . . 17985 1 12 no REF NP_001266560 . "bone marrow stromal cell antigen 2 [Gorilla gorilla]" . . . . . 100.00 185 100.00 100.00 5.30e-05 . . . . 17985 1 13 no REF NP_004326 . "bone marrow stromal antigen 2 precursor [Homo sapiens]" . . . . . 100.00 180 100.00 100.00 3.82e-05 . . . . 17985 1 14 no SP Q10589 . "RecName: Full=Bone marrow stromal antigen 2; Short=BST-2; AltName: Full=HM1.24 antigen; AltName: Full=Tetherin; AltName: CD_ant" . . . . . 100.00 180 100.00 100.00 3.82e-05 . . . . 17985 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 22 LEU . 17985 1 2 23 LEU . 17985 1 3 24 LEU . 17985 1 4 25 GLY . 17985 1 5 26 ILE . 17985 1 6 27 GLY . 17985 1 7 28 ILE . 17985 1 8 29 LEU . 17985 1 9 30 VAL . 17985 1 10 31 LEU . 17985 1 11 32 LEU . 17985 1 12 33 ILE . 17985 1 13 34 ILE . 17985 1 14 35 VAL . 17985 1 15 36 ILE . 17985 1 16 37 LEU . 17985 1 17 38 GLY . 17985 1 18 39 VAL . 17985 1 19 40 PRO . 17985 1 20 41 LEU . 17985 1 21 42 ILE . 17985 1 22 43 ILE . 17985 1 23 44 PHE . 17985 1 24 45 THR . 17985 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 . LEU 1 1 17985 1 . LEU 2 2 17985 1 . LEU 3 3 17985 1 . GLY 4 4 17985 1 . ILE 5 5 17985 1 . GLY 6 6 17985 1 . ILE 7 7 17985 1 . LEU 8 8 17985 1 . VAL 9 9 17985 1 . LEU 10 10 17985 1 . LEU 11 11 17985 1 . ILE 12 12 17985 1 . ILE 13 13 17985 1 . VAL 14 14 17985 1 . ILE 15 15 17985 1 . LEU 16 16 17985 1 . GLY 17 17 17985 1 . VAL 18 18 17985 1 . PRO 19 19 17985 1 . LEU 20 20 17985 1 . ILE 21 21 17985 1 . ILE 22 22 17985 1 . PHE 23 23 17985 1 . THR 24 24 17985 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 17985 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $BST-2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17985 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 17985 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $BST-2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET31b(+) . . . . . . 17985 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17985 _Sample.ID 1 _Sample.Type micelle _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 BST-2 '[U-100% 15N]' . . 1 $BST-2 . . 0.5 . . mM . . . . 17985 1 2 H2O '[U-100% 15N]' . . . . . . 90 . . % . . . . 17985 1 3 D2O '[U-100% 15N]' . . . . . . 10 . . % . . . . 17985 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 17985 _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' 0 . M 17985 1 pH 7.4 . pH 17985 1 pressure 1 . atm 17985 1 temperature 273 . K 17985 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 17985 _Software.ID 1 _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' . . 17985 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17985 1 'structure solution' 17985 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17985 _Software.ID 2 _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' . . 17985 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17985 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 17985 _Software.ID 3 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 17985 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17985 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 17985 _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_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 17985 _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 . . . 17985 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 17985 _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 HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17985 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17985 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 17985 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 external indirect 0.251449530 . . . . . . . . . 17985 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1.000000000 . . . . . . . . . 17985 1 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect 0.101329118 . . . . . . . . . 17985 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 17985 _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 HSQC' . . . 17985 1 2 '3D HNCA' . . . 17985 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 1 1 LEU H H 1 7.9425 0.03 . 1 . . . A 22 LEU H1 . 17985 1 2 . 1 1 1 1 LEU CA C 13 58.1115 0.40 . 1 . . . A 22 LEU CA . 17985 1 3 . 1 1 1 1 LEU N N 15 119.5790 0.65 . 1 . . . A 22 LEU N . 17985 1 4 . 1 1 2 2 LEU H H 1 7.6767 0.03 . 1 . . . A 23 LEU H . 17985 1 5 . 1 1 2 2 LEU CA C 13 57.9927 0.40 . 1 . . . A 23 LEU CA . 17985 1 6 . 1 1 2 2 LEU N N 15 117.8176 0.65 . 1 . . . A 23 LEU N . 17985 1 7 . 1 1 3 3 LEU H H 1 7.8203 0.03 . 1 . . . A 24 LEU H . 17985 1 8 . 1 1 3 3 LEU CA C 13 58.1169 0.40 . 1 . . . A 24 LEU CA . 17985 1 9 . 1 1 3 3 LEU N N 15 118.5215 0.65 . 1 . . . A 24 LEU N . 17985 1 10 . 1 1 4 4 GLY H H 1 8.2744 0.03 . 1 . . . A 25 GLY H . 17985 1 11 . 1 1 4 4 GLY CA C 13 47.7182 0.40 . 1 . . . A 25 GLY CA . 17985 1 12 . 1 1 4 4 GLY N N 15 105.4266 0.65 . 1 . . . A 25 GLY N . 17985 1 13 . 1 1 5 5 ILE H H 1 8.2801 0.03 . 1 . . . A 26 ILE H . 17985 1 14 . 1 1 5 5 ILE CA C 13 64.9326 0.40 . 1 . . . A 26 ILE CA . 17985 1 15 . 1 1 5 5 ILE N N 15 120.3150 0.65 . 1 . . . A 26 ILE N . 17985 1 16 . 1 1 6 6 GLY H H 1 8.4490 0.03 . 1 . . . A 27 GLY H . 17985 1 17 . 1 1 6 6 GLY CA C 13 47.9171 0.40 . 1 . . . A 27 GLY CA . 17985 1 18 . 1 1 6 6 GLY N N 15 107.5211 0.65 . 1 . . . A 27 GLY N . 17985 1 19 . 1 1 7 7 ILE H H 1 8.3370 0.03 . 1 . . . A 28 ILE H . 17985 1 20 . 1 1 7 7 ILE CA C 13 65.0005 0.40 . 1 . . . A 28 ILE CA . 17985 1 21 . 1 1 7 7 ILE N N 15 120.3418 0.65 . 1 . . . A 28 ILE N . 17985 1 22 . 1 1 8 8 LEU H H 1 7.9359 0.03 . 1 . . . A 29 LEU H . 17985 1 23 . 1 1 8 8 LEU CA C 13 58.6553 0.40 . 1 . . . A 29 LEU CA . 17985 1 24 . 1 1 8 8 LEU N N 15 120.1983 0.65 . 1 . . . A 29 LEU N . 17985 1 25 . 1 1 9 9 VAL H H 1 8.4036 0.03 . 1 . . . A 30 VAL H . 17985 1 26 . 1 1 9 9 VAL CA C 13 67.4653 0.40 . 1 . . . A 30 VAL CA . 17985 1 27 . 1 1 9 9 VAL N N 15 117.2719 0.65 . 1 . . . A 30 VAL N . 17985 1 28 . 1 1 10 10 LEU H H 1 8.0632 0.03 . 1 . . . A 31 LEU H . 17985 1 29 . 1 1 10 10 LEU CA C 13 58.5943 0.40 . 1 . . . A 31 LEU CA . 17985 1 30 . 1 1 10 10 LEU N N 15 119.2678 0.65 . 1 . . . A 31 LEU N . 17985 1 31 . 1 1 11 11 LEU H H 1 8.4211 0.03 . 1 . . . A 32 LEU H . 17985 1 32 . 1 1 11 11 LEU CA C 13 58.5005 0.40 . 1 . . . A 32 LEU CA . 17985 1 33 . 1 1 11 11 LEU N N 15 117.4403 0.65 . 1 . . . A 32 LEU N . 17985 1 34 . 1 1 12 12 ILE H H 1 8.1423 0.03 . 1 . . . A 33 ILE H . 17985 1 35 . 1 1 12 12 ILE CA C 13 65.7732 0.40 . 1 . . . A 33 ILE CA . 17985 1 36 . 1 1 12 12 ILE N N 15 118.3843 0.65 . 1 . . . A 33 ILE N . 17985 1 37 . 1 1 13 13 ILE H H 1 8.1576 0.03 . 1 . . . A 34 ILE H . 17985 1 38 . 1 1 13 13 ILE CA C 13 65.8263 0.40 . 1 . . . A 34 ILE CA . 17985 1 39 . 1 1 13 13 ILE N N 15 118.8722 0.65 . 1 . . . A 34 ILE N . 17985 1 40 . 1 1 14 14 VAL H H 1 8.1085 0.03 . 1 . . . A 35 VAL H . 17985 1 41 . 1 1 14 14 VAL CA C 13 67.3087 0.40 . 1 . . . A 35 VAL CA . 17985 1 42 . 1 1 14 14 VAL N N 15 117.8714 0.65 . 1 . . . A 35 VAL N . 17985 1 43 . 1 1 15 15 ILE H H 1 8.2653 0.03 . 1 . . . A 36 ILE H . 17985 1 44 . 1 1 15 15 ILE CA C 13 64.9404 0.40 . 1 . . . A 36 ILE CA . 17985 1 45 . 1 1 15 15 ILE N N 15 116.7511 0.65 . 1 . . . A 36 ILE N . 17985 1 46 . 1 1 16 16 LEU H H 1 7.8341 0.03 . 1 . . . A 37 LEU H . 17985 1 47 . 1 1 16 16 LEU CA C 13 55.9835 0.40 . 1 . . . A 37 LEU CA . 17985 1 48 . 1 1 16 16 LEU N N 15 113.1533 0.65 . 1 . . . A 37 LEU N . 17985 1 49 . 1 1 17 17 GLY H H 1 8.2103 0.03 . 1 . . . A 38 GLY H . 17985 1 50 . 1 1 17 17 GLY CA C 13 47.4450 0.40 . 1 . . . A 38 GLY CA . 17985 1 51 . 1 1 17 17 GLY N N 15 105.9460 0.65 . 1 . . . A 38 GLY N . 17985 1 52 . 1 1 18 18 VAL H H 1 8.1740 0.03 . 1 . . . A 39 VAL H . 17985 1 53 . 1 1 18 18 VAL CA C 13 69.3736 0.40 . 1 . . . A 39 VAL CA . 17985 1 54 . 1 1 18 18 VAL N N 15 119.0833 0.65 . 1 . . . A 39 VAL N . 17985 1 55 . 1 1 19 19 PRO CA C 13 66.3528 0.40 . 1 . . . A 40 PRO CA . 17985 1 56 . 1 1 20 20 LEU H H 1 7.2609 0.03 . 1 . . . A 41 LEU H . 17985 1 57 . 1 1 20 20 LEU CA C 13 58.5524 0.40 . 1 . . . A 41 LEU CA . 17985 1 58 . 1 1 20 20 LEU N N 15 115.7496 0.65 . 1 . . . A 41 LEU N . 17985 1 59 . 1 1 21 21 ILE H H 1 8.4425 0.03 . 1 . . . A 42 ILE H . 17985 1 60 . 1 1 21 21 ILE CA C 13 65.6687 0.40 . 1 . . . A 42 ILE CA . 17985 1 61 . 1 1 21 21 ILE N N 15 121.9650 0.65 . 1 . . . A 42 ILE N . 17985 1 62 . 1 1 22 22 ILE H H 1 8.1458 0.03 . 1 . . . A 43 ILE H . 17985 1 63 . 1 1 22 22 ILE CA C 13 65.6492 0.40 . 1 . . . A 43 ILE CA . 17985 1 64 . 1 1 22 22 ILE N N 15 119.3650 0.65 . 1 . . . A 43 ILE N . 17985 1 65 . 1 1 23 23 PHE H H 1 8.5258 0.03 . 1 . . . A 44 PHE H . 17985 1 66 . 1 1 23 23 PHE CA C 13 61.4274 0.40 . 1 . . . A 44 PHE CA . 17985 1 67 . 1 1 23 23 PHE N N 15 118.4575 0.65 . 1 . . . A 44 PHE N . 17985 1 68 . 1 1 24 24 THR H H 1 7.9912 0.03 . 1 . . . A 45 THR H . 17985 1 69 . 1 1 24 24 THR CA C 13 67.1959 0.40 . 1 . . . A 45 THR CA . 17985 1 70 . 1 1 24 24 THR N N 15 114.3076 0.65 . 1 . . . A 45 THR N . 17985 1 stop_ save_