data_52453 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52453 _Entry.Title ; Assignment of the Lassa virus glycoprotein 2 transmembrane domain D432P mutant in the prefusion state ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-05-10 _Entry.Accession_date 2024-05-10 _Entry.Last_release_date 2024-05-13 _Entry.Original_release_date 2024-05-13 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Patrick Keating . M. . 0000-0003-1069-0079 52453 2 Jinwoo Lee . . . 0000-0002-1433-2810 52453 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52453 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 71 52453 '15N chemical shifts' 34 52453 '1H chemical shifts' 34 52453 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 . . 2024-10-31 2024-05-10 update BMRB 'update entry citation' 52453 1 . . 2024-07-19 2024-05-10 original author 'original release' 52453 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52449 'Lassa virus glycoprotein 2 transmembrane domain in the prefusion state' 52453 BMRB 52450 'Lassa virus glycoprotein 2 transmembrane domain in the postfusion state' 52453 BMRB 52451 'Lassa virus glycoprotein 2 transmembrane domain G429P mutant in the prefusion state' 52453 BMRB 52452 'Lassa virus glycoprotein 2 transmembrane domain G429P mutant in the postfusion state' 52453 BMRB 52454 'Lassa virus glycoprotein 2 transmembrane domain D432P mutant in the postfusion state' 52453 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52453 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 38916786 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Assignment of the Lassa virus transmembrane domain in the prefusion and postfusion states in detergent micelles ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full . _Citation.Journal_volume 18 _Citation.Journal_issue 2 _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 165 _Citation.Page_last 169 _Citation.Year 2024 _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 Patrick Keating . M. . . 52453 1 2 Jinwoo Lee . . . . 52453 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Lassa virus; transmembrane domain; glycoprotein; prefusion; postfusion' 52453 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52453 _Assembly.ID 1 _Assembly.Name D432P _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 D432P 1 $entity_1 . . yes native no no . . . 52453 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52453 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSGKTPLGLVPLFVFSTSFY LISIFLHLVKIPTHRHIVGK ; _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 40 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation D432P _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP P08669 . . . . . . . . . . . . . . . . 52453 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'single point mutate of the transmembrane domain of the viral fusion protein' 52453 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 1 422 GLY . 52453 1 2 423 SER . 52453 1 3 424 GLY . 52453 1 4 425 LYS . 52453 1 5 426 THR . 52453 1 6 427 PRO . 52453 1 7 428 LEU . 52453 1 8 429 GLY . 52453 1 9 430 LEU . 52453 1 10 431 VAL . 52453 1 11 432 PRO . 52453 1 12 433 LEU . 52453 1 13 434 PHE . 52453 1 14 435 VAL . 52453 1 15 436 PHE . 52453 1 16 437 SER . 52453 1 17 438 THR . 52453 1 18 439 SER . 52453 1 19 440 PHE . 52453 1 20 441 TYR . 52453 1 21 442 LEU . 52453 1 22 443 ILE . 52453 1 23 444 SER . 52453 1 24 445 ILE . 52453 1 25 446 PHE . 52453 1 26 447 LEU . 52453 1 27 448 HIS . 52453 1 28 449 LEU . 52453 1 29 450 VAL . 52453 1 30 451 LYS . 52453 1 31 452 ILE . 52453 1 32 453 PRO . 52453 1 33 454 THR . 52453 1 34 455 HIS . 52453 1 35 456 ARG . 52453 1 36 457 HIS . 52453 1 37 458 ILE . 52453 1 38 459 VAL . 52453 1 39 460 GLY . 52453 1 40 461 LYS . 52453 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 52453 1 . SER 2 2 52453 1 . GLY 3 3 52453 1 . LYS 4 4 52453 1 . THR 5 5 52453 1 . PRO 6 6 52453 1 . LEU 7 7 52453 1 . GLY 8 8 52453 1 . LEU 9 9 52453 1 . VAL 10 10 52453 1 . PRO 11 11 52453 1 . LEU 12 12 52453 1 . PHE 13 13 52453 1 . VAL 14 14 52453 1 . PHE 15 15 52453 1 . SER 16 16 52453 1 . THR 17 17 52453 1 . SER 18 18 52453 1 . PHE 19 19 52453 1 . TYR 20 20 52453 1 . LEU 21 21 52453 1 . ILE 22 22 52453 1 . SER 23 23 52453 1 . ILE 24 24 52453 1 . PHE 25 25 52453 1 . LEU 26 26 52453 1 . HIS 27 27 52453 1 . LEU 28 28 52453 1 . VAL 29 29 52453 1 . LYS 30 30 52453 1 . ILE 31 31 52453 1 . PRO 32 32 52453 1 . THR 33 33 52453 1 . HIS 34 34 52453 1 . ARG 35 35 52453 1 . HIS 36 36 52453 1 . ILE 37 37 52453 1 . VAL 38 38 52453 1 . GLY 39 39 52453 1 . LYS 40 40 52453 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 52453 _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 . 3052310 organism . 'Lassa mammarenavirus' 'Mammarenavirus lassaense' . . Viruses . Mammarenavirus lassaense . . . . . . . . . . . . . 52453 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 52453 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3)pLysS . . plasmid . . pET24a . . . 52453 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52453 _Sample.ID 1 _Sample.Name 'Prefusion state' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Lassa virus transmembrane domain' '[U-13C; U-15N]' . . 1 $entity_1 . . 400 . . uM . . . . 52453 1 2 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 52453 1 3 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 52453 1 4 LMPG 'natural abundance' . . . . . . 100 . . mM . . . . 52453 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 52453 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Prefusion state' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.0 . pH 52453 1 temperature 310 . K 52453 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52453 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52453 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52453 _Software.ID 2 _Software.Type . _Software.Name NMRbox _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 52453 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52453 _Software.ID 3 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52453 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 52453 _Software.ID 4 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52453 4 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 52453 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance III' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 52453 _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 no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52453 1 2 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52453 1 3 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52453 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 52453 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name TMS _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 TMS 'methyl protons' . . . . ppm 0 internal indirect 0.251450002 . . . . . 52453 1 H 1 TMS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 52453 1 N 15 TMS 'methyl protons' . . . . ppm 0 internal indirect 0.1013291444 . . . . . 52453 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 52453 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'chem shift list 1' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 52453 1 2 '3D HNCO' . . . 52453 1 3 '3D HNCA' . . . 52453 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52453 1 2 $software_2 . . 52453 1 3 $software_3 . . 52453 1 4 $software_4 . . 52453 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 2 2 SER H H 1 8.697 0.00 . 1 . . . . . 423 SER H . 52453 1 2 . 1 . 1 2 2 SER C C 13 175.035 0.00 . 1 . . . . . 423 SER C . 52453 1 3 . 1 . 1 2 2 SER CA C 13 58.652 0.00 . 1 . . . . . 423 SER CA . 52453 1 4 . 1 . 1 2 2 SER N N 15 116.533 0.00 . 1 . . . . . 423 SER N . 52453 1 5 . 1 . 1 3 3 GLY H H 1 8.582 0.00 . 1 . . . . . 424 GLY H . 52453 1 6 . 1 . 1 3 3 GLY C C 13 173.851 0.00 . 1 . . . . . 424 GLY C . 52453 1 7 . 1 . 1 3 3 GLY CA C 13 45.484 0.01 . 1 . . . . . 424 GLY CA . 52453 1 8 . 1 . 1 3 3 GLY N N 15 111.049 0.02 . 1 . . . . . 424 GLY N . 52453 1 9 . 1 . 1 4 4 LYS H H 1 8.183 0.00 . 1 . . . . . 425 LYS H . 52453 1 10 . 1 . 1 4 4 LYS C C 13 176.339 0.00 . 1 . . . . . 425 LYS C . 52453 1 11 . 1 . 1 4 4 LYS CA C 13 56.182 0.00 . 1 . . . . . 425 LYS CA . 52453 1 12 . 1 . 1 4 4 LYS N N 15 120.355 0.02 . 1 . . . . . 425 LYS N . 52453 1 13 . 1 . 1 5 5 THR H H 1 8.128 0.00 . 1 . . . . . 426 THR H . 52453 1 14 . 1 . 1 5 5 THR CA C 13 60.001 0.00 . 1 . . . . . 426 THR CA . 52453 1 15 . 1 . 1 5 5 THR N N 15 114.986 0.01 . 1 . . . . . 426 THR N . 52453 1 16 . 1 . 1 6 6 PRO C C 13 176.725 0.00 . 1 . . . . . 427 PRO C . 52453 1 17 . 1 . 1 6 6 PRO CA C 13 64.303 0.00 . 1 . . . . . 427 PRO CA . 52453 1 18 . 1 . 1 7 7 LEU H H 1 7.975 0.00 . 1 . . . . . 428 LEU H . 52453 1 19 . 1 . 1 7 7 LEU C C 13 178.110 0.00 . 1 . . . . . 428 LEU C . 52453 1 20 . 1 . 1 7 7 LEU CA C 13 56.720 0.00 . 1 . . . . . 428 LEU CA . 52453 1 21 . 1 . 1 7 7 LEU N N 15 117.620 0.06 . 1 . . . . . 428 LEU N . 52453 1 22 . 1 . 1 8 8 GLY H H 1 8.124 0.00 . 1 . . . . . 429 GLY H . 52453 1 23 . 1 . 1 8 8 GLY C C 13 174.590 0.00 . 1 . . . . . 429 GLY C . 52453 1 24 . 1 . 1 8 8 GLY CA C 13 46.090 0.00 . 1 . . . . . 429 GLY CA . 52453 1 25 . 1 . 1 8 8 GLY N N 15 105.758 0.01 . 1 . . . . . 429 GLY N . 52453 1 26 . 1 . 1 9 9 LEU H H 1 7.739 0.00 . 1 . . . . . 430 LEU H . 52453 1 27 . 1 . 1 9 9 LEU C C 13 177.133 0.00 . 1 . . . . . 430 LEU C . 52453 1 28 . 1 . 1 9 9 LEU CA C 13 55.621 0.01 . 1 . . . . . 430 LEU CA . 52453 1 29 . 1 . 1 9 9 LEU N N 15 119.203 0.01 . 1 . . . . . 430 LEU N . 52453 1 30 . 1 . 1 10 10 VAL H H 1 7.650 0.00 . 1 . . . . . 431 VAL H . 52453 1 31 . 1 . 1 10 10 VAL CA C 13 63.407 0.00 . 1 . . . . . 431 VAL CA . 52453 1 32 . 1 . 1 10 10 VAL N N 15 118.330 0.01 . 1 . . . . . 431 VAL N . 52453 1 33 . 1 . 1 12 12 LEU C C 13 179.243 0.00 . 1 . . . . . 433 LEU C . 52453 1 34 . 1 . 1 12 12 LEU CA C 13 58.045 0.00 . 1 . . . . . 433 LEU CA . 52453 1 35 . 1 . 1 13 13 PHE H H 1 8.134 0.00 . 1 . . . . . 434 PHE H . 52453 1 36 . 1 . 1 13 13 PHE C C 13 177.848 0.00 . 1 . . . . . 434 PHE C . 52453 1 37 . 1 . 1 13 13 PHE CA C 13 59.924 0.03 . 1 . . . . . 434 PHE CA . 52453 1 38 . 1 . 1 13 13 PHE N N 15 116.580 0.02 . 1 . . . . . 434 PHE N . 52453 1 39 . 1 . 1 14 14 VAL H H 1 7.765 0.01 . 1 . . . . . 435 VAL H . 52453 1 40 . 1 . 1 14 14 VAL CA C 13 65.926 0.00 . 1 . . . . . 435 VAL CA . 52453 1 41 . 1 . 1 14 14 VAL N N 15 120.933 0.05 . 1 . . . . . 435 VAL N . 52453 1 42 . 1 . 1 15 15 PHE C C 13 177.159 0.00 . 1 . . . . . 436 PHE C . 52453 1 43 . 1 . 1 15 15 PHE CA C 13 60.754 0.00 . 1 . . . . . 436 PHE CA . 52453 1 44 . 1 . 1 16 16 SER H H 1 8.392 0.00 . 1 . . . . . 437 SER H . 52453 1 45 . 1 . 1 16 16 SER C C 13 176.978 0.00 . 1 . . . . . 437 SER C . 52453 1 46 . 1 . 1 16 16 SER CA C 13 61.514 0.02 . 1 . . . . . 437 SER CA . 52453 1 47 . 1 . 1 16 16 SER N N 15 114.190 0.00 . 1 . . . . . 437 SER N . 52453 1 48 . 1 . 1 17 17 THR H H 1 8.025 0.00 . 1 . . . . . 438 THR H . 52453 1 49 . 1 . 1 17 17 THR C C 13 175.920 0.00 . 1 . . . . . 438 THR C . 52453 1 50 . 1 . 1 17 17 THR CA C 13 65.980 0.04 . 1 . . . . . 438 THR CA . 52453 1 51 . 1 . 1 17 17 THR N N 15 116.744 0.02 . 1 . . . . . 438 THR N . 52453 1 52 . 1 . 1 18 18 SER H H 1 7.967 0.01 . 1 . . . . . 439 SER H . 52453 1 53 . 1 . 1 18 18 SER C C 13 175.226 0.00 . 1 . . . . . 439 SER C . 52453 1 54 . 1 . 1 18 18 SER CA C 13 63.039 0.03 . 1 . . . . . 439 SER CA . 52453 1 55 . 1 . 1 18 18 SER N N 15 117.503 0.02 . 1 . . . . . 439 SER N . 52453 1 56 . 1 . 1 19 19 PHE H H 1 8.160 0.00 . 1 . . . . . 440 PHE H . 52453 1 57 . 1 . 1 19 19 PHE C C 13 177.810 0.00 . 1 . . . . . 440 PHE C . 52453 1 58 . 1 . 1 19 19 PHE CA C 13 60.942 0.00 . 1 . . . . . 440 PHE CA . 52453 1 59 . 1 . 1 19 19 PHE N N 15 121.011 0.01 . 1 . . . . . 440 PHE N . 52453 1 60 . 1 . 1 20 20 TYR H H 1 7.971 0.00 . 1 . . . . . 441 TYR H . 52453 1 61 . 1 . 1 20 20 TYR C C 13 177.585 0.00 . 1 . . . . . 441 TYR C . 52453 1 62 . 1 . 1 20 20 TYR CA C 13 61.174 0.00 . 1 . . . . . 441 TYR CA . 52453 1 63 . 1 . 1 20 20 TYR N N 15 120.735 0.01 . 1 . . . . . 441 TYR N . 52453 1 64 . 1 . 1 21 21 LEU H H 1 8.029 0.00 . 1 . . . . . 442 LEU H . 52453 1 65 . 1 . 1 21 21 LEU C C 13 178.552 0.00 . 1 . . . . . 442 LEU C . 52453 1 66 . 1 . 1 21 21 LEU CA C 13 57.955 0.00 . 1 . . . . . 442 LEU CA . 52453 1 67 . 1 . 1 21 21 LEU N N 15 118.549 0.00 . 1 . . . . . 442 LEU N . 52453 1 68 . 1 . 1 22 22 ILE H H 1 8.233 0.00 . 1 . . . . . 443 ILE H . 52453 1 69 . 1 . 1 22 22 ILE C C 13 177.278 0.00 . 1 . . . . . 443 ILE C . 52453 1 70 . 1 . 1 22 22 ILE CA C 13 65.193 0.00 . 1 . . . . . 443 ILE CA . 52453 1 71 . 1 . 1 22 22 ILE N N 15 117.781 0.01 . 1 . . . . . 443 ILE N . 52453 1 72 . 1 . 1 23 23 SER H H 1 7.858 0.00 . 1 . . . . . 444 SER H . 52453 1 73 . 1 . 1 23 23 SER C C 13 176.853 0.00 . 1 . . . . . 444 SER C . 52453 1 74 . 1 . 1 23 23 SER CA C 13 62.353 0.00 . 1 . . . . . 444 SER CA . 52453 1 75 . 1 . 1 23 23 SER N N 15 114.772 0.01 . 1 . . . . . 444 SER N . 52453 1 76 . 1 . 1 24 24 ILE H H 1 7.649 0.00 . 1 . . . . . 445 ILE H . 52453 1 77 . 1 . 1 24 24 ILE C C 13 178.006 0.00 . 1 . . . . . 445 ILE C . 52453 1 78 . 1 . 1 24 24 ILE CA C 13 64.619 0.00 . 1 . . . . . 445 ILE CA . 52453 1 79 . 1 . 1 24 24 ILE N N 15 121.224 0.00 . 1 . . . . . 445 ILE N . 52453 1 80 . 1 . 1 25 25 PHE H H 1 8.085 0.00 . 1 . . . . . 446 PHE H . 52453 1 81 . 1 . 1 25 25 PHE C C 13 176.847 0.00 . 1 . . . . . 446 PHE C . 52453 1 82 . 1 . 1 25 25 PHE CA C 13 61.567 0.01 . 1 . . . . . 446 PHE CA . 52453 1 83 . 1 . 1 25 25 PHE N N 15 120.162 0.01 . 1 . . . . . 446 PHE N . 52453 1 84 . 1 . 1 26 26 LEU H H 1 8.424 0.00 . 1 . . . . . 447 LEU H . 52453 1 85 . 1 . 1 26 26 LEU C C 13 178.450 0.00 . 1 . . . . . 447 LEU C . 52453 1 86 . 1 . 1 26 26 LEU CA C 13 57.395 0.00 . 1 . . . . . 447 LEU CA . 52453 1 87 . 1 . 1 26 26 LEU N N 15 116.711 0.00 . 1 . . . . . 447 LEU N . 52453 1 88 . 1 . 1 27 27 HIS H H 1 7.723 0.00 . 1 . . . . . 448 HIS H . 52453 1 89 . 1 . 1 27 27 HIS C C 13 176.317 0.00 . 1 . . . . . 448 HIS C . 52453 1 90 . 1 . 1 27 27 HIS CA C 13 58.207 0.00 . 1 . . . . . 448 HIS CA . 52453 1 91 . 1 . 1 27 27 HIS N N 15 115.151 0.03 . 1 . . . . . 448 HIS N . 52453 1 92 . 1 . 1 28 28 LEU H H 1 7.885 0.00 . 1 . . . . . 449 LEU H . 52453 1 93 . 1 . 1 28 28 LEU C C 13 177.573 0.00 . 1 . . . . . 449 LEU C . 52453 1 94 . 1 . 1 28 28 LEU CA C 13 56.733 0.00 . 1 . . . . . 449 LEU CA . 52453 1 95 . 1 . 1 28 28 LEU N N 15 118.795 0.02 . 1 . . . . . 449 LEU N . 52453 1 96 . 1 . 1 29 29 VAL H H 1 7.614 0.00 . 1 . . . . . 450 VAL H . 52453 1 97 . 1 . 1 29 29 VAL C C 13 174.776 0.00 . 1 . . . . . 450 VAL C . 52453 1 98 . 1 . 1 29 29 VAL CA C 13 62.843 0.00 . 1 . . . . . 450 VAL CA . 52453 1 99 . 1 . 1 29 29 VAL N N 15 114.398 0.02 . 1 . . . . . 450 VAL N . 52453 1 100 . 1 . 1 30 30 LYS H H 1 7.516 0.00 . 1 . . . . . 451 LYS H . 52453 1 101 . 1 . 1 30 30 LYS C C 13 176.153 0.00 . 1 . . . . . 451 LYS C . 52453 1 102 . 1 . 1 30 30 LYS CA C 13 55.802 0.01 . 1 . . . . . 451 LYS CA . 52453 1 103 . 1 . 1 30 30 LYS N N 15 120.892 0.02 . 1 . . . . . 451 LYS N . 52453 1 104 . 1 . 1 31 31 ILE H H 1 7.966 0.00 . 1 . . . . . 452 ILE H . 52453 1 105 . 1 . 1 31 31 ILE CA C 13 60.440 0.00 . 1 . . . . . 452 ILE CA . 52453 1 106 . 1 . 1 31 31 ILE N N 15 121.861 0.02 . 1 . . . . . 452 ILE N . 52453 1 107 . 1 . 1 32 32 PRO C C 13 176.487 0.00 . 1 . . . . . 453 PRO C . 52453 1 108 . 1 . 1 32 32 PRO CA C 13 63.701 0.00 . 1 . . . . . 453 PRO CA . 52453 1 109 . 1 . 1 33 33 THR H H 1 7.864 0.00 . 1 . . . . . 454 THR H . 52453 1 110 . 1 . 1 33 33 THR C C 13 174.712 0.00 . 1 . . . . . 454 THR C . 52453 1 111 . 1 . 1 33 33 THR CA C 13 62.490 0.00 . 1 . . . . . 454 THR CA . 52453 1 112 . 1 . 1 33 33 THR N N 15 111.328 0.01 . 1 . . . . . 454 THR N . 52453 1 113 . 1 . 1 34 34 HIS H H 1 8.163 0.08 . 1 . . . . . 455 HIS H . 52453 1 114 . 1 . 1 34 34 HIS C C 13 175.843 0.00 . 1 . . . . . 455 HIS C . 52453 1 115 . 1 . 1 34 34 HIS CA C 13 56.555 0.02 . 1 . . . . . 455 HIS CA . 52453 1 116 . 1 . 1 34 34 HIS N N 15 119.518 0.24 . 1 . . . . . 455 HIS N . 52453 1 117 . 1 . 1 35 35 ARG H H 1 8.319 0.00 . 1 . . . . . 456 ARG H . 52453 1 118 . 1 . 1 35 35 ARG C C 13 175.110 0.00 . 1 . . . . . 456 ARG C . 52453 1 119 . 1 . 1 35 35 ARG CA C 13 56.317 0.00 . 1 . . . . . 456 ARG CA . 52453 1 120 . 1 . 1 35 35 ARG N N 15 119.030 0.02 . 1 . . . . . 456 ARG N . 52453 1 121 . 1 . 1 36 36 HIS H H 1 8.048 0.00 . 1 . . . . . 457 HIS H . 52453 1 122 . 1 . 1 36 36 HIS C C 13 175.013 0.00 . 1 . . . . . 457 HIS C . 52453 1 123 . 1 . 1 36 36 HIS CA C 13 56.448 0.12 . 1 . . . . . 457 HIS CA . 52453 1 124 . 1 . 1 36 36 HIS N N 15 120.002 0.02 . 1 . . . . . 457 HIS N . 52453 1 125 . 1 . 1 37 37 ILE H H 1 8.024 0.00 . 1 . . . . . 458 ILE H . 52453 1 126 . 1 . 1 37 37 ILE C C 13 175.694 0.00 . 1 . . . . . 458 ILE C . 52453 1 127 . 1 . 1 37 37 ILE CA C 13 61.894 0.00 . 1 . . . . . 458 ILE CA . 52453 1 128 . 1 . 1 37 37 ILE N N 15 121.052 0.00 . 1 . . . . . 458 ILE N . 52453 1 129 . 1 . 1 38 38 VAL H H 1 7.864 0.00 . 1 . . . . . 459 VAL H . 52453 1 130 . 1 . 1 38 38 VAL C C 13 176.087 0.00 . 1 . . . . . 459 VAL C . 52453 1 131 . 1 . 1 38 38 VAL CA C 13 62.142 0.01 . 1 . . . . . 459 VAL CA . 52453 1 132 . 1 . 1 38 38 VAL N N 15 119.987 0.01 . 1 . . . . . 459 VAL N . 52453 1 133 . 1 . 1 39 39 GLY H H 1 8.263 0.00 . 1 . . . . . 460 GLY H . 52453 1 134 . 1 . 1 39 39 GLY C C 13 173.169 0.00 . 1 . . . . . 460 GLY C . 52453 1 135 . 1 . 1 39 39 GLY CA C 13 45.492 0.00 . 1 . . . . . 460 GLY CA . 52453 1 136 . 1 . 1 39 39 GLY N N 15 111.736 0.00 . 1 . . . . . 460 GLY N . 52453 1 137 . 1 . 1 40 40 LYS H H 1 7.720 0.00 . 1 . . . . . 461 LYS H . 52453 1 138 . 1 . 1 40 40 LYS CA C 13 57.436 0.00 . 1 . . . . . 461 LYS CA . 52453 1 139 . 1 . 1 40 40 LYS N N 15 125.693 0.00 . 1 . . . . . 461 LYS N . 52453 1 stop_ save_