data_53276 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53276 _Entry.Title ; Integrin alphaX(S1094I) transmembrane domain (q=0.5 bicelles) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-07-11 _Entry.Accession_date 2025-07-11 _Entry.Last_release_date 2025-07-11 _Entry.Original_release_date 2025-07-11 _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 _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _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 Han Vu . N. . . 53276 2 Alan Situ . J. . . 53276 3 Tobias Ulmer . S. . . 53276 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'University of Southern California' . 53276 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53276 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 105 53276 '15N chemical shifts' 35 53276 '1H chemical shifts' 35 53276 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 1 . . 2025-09-18 . original BMRB . 53276 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 53265 'Integrin alphaX transmembrane domain (q=0.5 bicelles)' 53276 BMRB 53270 'Integrin alphaX(P1088A) transmembrane domain (q=0.5 bicelles)' 53276 BMRB 53271 'Integrin alphaX(P1088W) transmembrane domain (q=0.5 bicelles)' 53276 BMRB 53272 'Integrin alphaX(P1087I) transmembrane domain (q=0.5 bicelles)' 53276 BMRB 53273 'Integrin alphaX(P1087L) transmembrane domain (q=0.5 bicelles)' 53276 BMRB 53274 'Integrin alphaX(G1092L) transmembrane domain (q=0.5 bicelles)' 53276 BMRB 53275 'Integrin alphaX(S1093A) transmembrane domain (q=0.5 bicelles)' 53276 BMRB 53277 'Integrin alphaX(G1096A) transmembrane domain (q=0.5 bicelles)' 53276 BMRB 53278 'Integrin alphaX(P1088A/S1094I) transmembrane domain (q=0.5 bicelles)' 53276 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53276 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 40956891 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Functional unfolding of the integrin alphaX transmembrane helix ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U. S. A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Citation.Journal_volume 122 _Citation.Journal_issue 38 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1091-6490 _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 e2507966122 _Citation.Page_last e2507966122 _Citation.Year 2025 _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 Han Vu H. N. . . 53276 1 2 Minhyeong Lee M. . . . 53276 1 3 Alan Situ A. J. . . 53276 1 4 Woojin An W. . . . 53276 1 5 Klaus Ley K. . . . 53276 1 6 Chungho Kim C. . . . 53276 1 7 Tobias Ulmer T. S. . . 53276 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53276 _Assembly.ID 1 _Assembly.Name 'integrin alpha-X(S1094I) transmembrane domain' _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 'integrin alpha-X(S1094I) transmembrane domain' 1 $entity_1 . . yes native yes no . . . 53276 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53276 _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 ; GEKYKVHNPTPLIVGSIIGG LLLLALITAVLYKVGFFKRQ YK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _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 42 _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 . _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_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 1078 GLY . 53276 1 2 1079 GLU . 53276 1 3 1080 LYS . 53276 1 4 1081 TYR . 53276 1 5 1082 LYS . 53276 1 6 1083 VAL . 53276 1 7 1084 HIS . 53276 1 8 1085 ASN . 53276 1 9 1086 PRO . 53276 1 10 1087 THR . 53276 1 11 1088 PRO . 53276 1 12 1089 LEU . 53276 1 13 1090 ILE . 53276 1 14 1091 VAL . 53276 1 15 1092 GLY . 53276 1 16 1093 SER . 53276 1 17 1094 ILE . 53276 1 18 1095 ILE . 53276 1 19 1096 GLY . 53276 1 20 1097 GLY . 53276 1 21 1098 LEU . 53276 1 22 1099 LEU . 53276 1 23 1100 LEU . 53276 1 24 1101 LEU . 53276 1 25 1102 ALA . 53276 1 26 1103 LEU . 53276 1 27 1104 ILE . 53276 1 28 1105 THR . 53276 1 29 1106 ALA . 53276 1 30 1107 VAL . 53276 1 31 1108 LEU . 53276 1 32 1109 TYR . 53276 1 33 1110 LYS . 53276 1 34 1111 VAL . 53276 1 35 1112 GLY . 53276 1 36 1113 PHE . 53276 1 37 1114 PHE . 53276 1 38 1115 LYS . 53276 1 39 1116 ARG . 53276 1 40 1117 GLN . 53276 1 41 1118 TYR . 53276 1 42 1119 LYS . 53276 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 53276 1 . GLU 2 2 53276 1 . LYS 3 3 53276 1 . TYR 4 4 53276 1 . LYS 5 5 53276 1 . VAL 6 6 53276 1 . HIS 7 7 53276 1 . ASN 8 8 53276 1 . PRO 9 9 53276 1 . THR 10 10 53276 1 . PRO 11 11 53276 1 . LEU 12 12 53276 1 . ILE 13 13 53276 1 . VAL 14 14 53276 1 . GLY 15 15 53276 1 . SER 16 16 53276 1 . ILE 17 17 53276 1 . ILE 18 18 53276 1 . GLY 19 19 53276 1 . GLY 20 20 53276 1 . LEU 21 21 53276 1 . LEU 22 22 53276 1 . LEU 23 23 53276 1 . LEU 24 24 53276 1 . ALA 25 25 53276 1 . LEU 26 26 53276 1 . ILE 27 27 53276 1 . THR 28 28 53276 1 . ALA 29 29 53276 1 . VAL 30 30 53276 1 . LEU 31 31 53276 1 . TYR 32 32 53276 1 . LYS 33 33 53276 1 . VAL 34 34 53276 1 . GLY 35 35 53276 1 . PHE 36 36 53276 1 . PHE 37 37 53276 1 . LYS 38 38 53276 1 . ARG 39 39 53276 1 . GLN 40 40 53276 1 . TYR 41 41 53276 1 . LYS 42 42 53276 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 53276 _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 . . . . . . . . . . . . . 53276 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 53276 _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 . . . plasmid . . pET-44 . . . 53276 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53276 _Sample.ID 1 _Sample.Name 'bicelle q=0.5' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 'integrin alpha-X transmembrane domain' '[U-100% 13C; U-100% 15N; U-80% 2H]' . . 1 $entity_1 . . 1.0 . . mM . . . . 53276 1 2 1,2-dimyristoyl-sn-glycero-3-phosphocholine 'natural abundance' . . . . . . 120 . . mM . . . . 53276 1 3 1,2-dihexanoly-sn-glycero-3-phosphocholine 'natural abundance' . . . . . . 240 . . mM . . . . 53276 1 4 HEPES 'natural abundance' . . . . . . 25 . . mM . . . . 53276 1 5 D2O 'natural abundance' . . . . . . 6 . . % . . . . 53276 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 53276 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'bicelle q=0.5' _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' 0.025 . M 53276 1 pH 7.4 . pH 53276 1 pressure 1 . atm 53276 1 temperature 313.2 . K 53276 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53276 _Software.ID 1 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53276 1 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 53276 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 700 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 53276 _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 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53276 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 53276 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name water _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 na indirect 0.251449530 . . . . . 53276 1 H 1 water protons . . . . ppm 4.628 internal direct 1 . . . . . 53276 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect 0.101329118 . . . . . 53276 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 53276 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name HNCA _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 '3D HNCA' . . . 53276 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 . . 53276 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 3 3 LYS CA C 13 56.845 . . . . . . . . 1080 K CA . 53276 1 2 . 1 . 1 3 3 LYS CB C 13 33.078 . . . . . . . . 1080 K CB . 53276 1 3 . 1 . 1 4 4 TYR H H 1 8.098 . . . . . . . . 1081 Y HN . 53276 1 4 . 1 . 1 4 4 TYR CA C 13 57.652 . . . . . . . . 1081 Y CA . 53276 1 5 . 1 . 1 4 4 TYR N N 15 120.002 . . . . . . . . 1081 Y N . 53276 1 6 . 1 . 1 5 5 LYS H H 1 8.051 . . . . . . . . 1082 K HN . 53276 1 7 . 1 . 1 5 5 LYS C C 13 175.824 . . . . . . . . 1082 K C . 53276 1 8 . 1 . 1 5 5 LYS CA C 13 56.118 . . . . . . . . 1082 K CA . 53276 1 9 . 1 . 1 5 5 LYS CB C 13 33.441 . . . . . . . . 1082 K CB . 53276 1 10 . 1 . 1 5 5 LYS N N 15 122.737 . . . . . . . . 1082 K N . 53276 1 11 . 1 . 1 6 6 VAL H H 1 8.012 . . . . . . . . 1083 V HN . 53276 1 12 . 1 . 1 6 6 VAL C C 13 175.649 . . . . . . . . 1083 V C . 53276 1 13 . 1 . 1 6 6 VAL CA C 13 62.252 . . . . . . . . 1083 V CA . 53276 1 14 . 1 . 1 6 6 VAL CB C 13 33.121 . . . . . . . . 1083 V CB . 53276 1 15 . 1 . 1 6 6 VAL N N 15 120.755 . . . . . . . . 1083 V N . 53276 1 16 . 1 . 1 9 9 PRO C C 13 176.921 . . . . . . . . 1086 P C . 53276 1 17 . 1 . 1 9 9 PRO CA C 13 63.782 . . . . . . . . 1086 P CA . 53276 1 18 . 1 . 1 9 9 PRO CB C 13 32.223 . . . . . . . . 1086 P CB . 53276 1 19 . 1 . 1 10 10 THR H H 1 8.054 . . . . . . . . 1087 T HN . 53276 1 20 . 1 . 1 10 10 THR C C 13 176.893 . . . . . . . . 1087 T C . 53276 1 21 . 1 . 1 10 10 THR CA C 13 67.386 . . . . . . . . 1087 T CA . 53276 1 22 . 1 . 1 10 10 THR CB C 13 60.930 . . . . . . . . 1087 T CB . 53276 1 23 . 1 . 1 10 10 THR N N 15 115.776 . . . . . . . . 1087 T N . 53276 1 24 . 1 . 1 11 11 PRO C C 13 178.039 . . . . . . . . 1088 P C . 53276 1 25 . 1 . 1 11 11 PRO CA C 13 66.550 . . . . . . . . 1088 P CA . 53276 1 26 . 1 . 1 11 11 PRO CB C 13 31.685 . . . . . . . . 1088 P CB . 53276 1 27 . 1 . 1 12 12 LEU H H 1 7.454 . . . . . . . . 1089 L HN . 53276 1 28 . 1 . 1 12 12 LEU C C 13 179.124 . . . . . . . . 1089 L C . 53276 1 29 . 1 . 1 12 12 LEU CA C 13 57.935 . . . . . . . . 1089 L CA . 53276 1 30 . 1 . 1 12 12 LEU CB C 13 42.061 . . . . . . . . 1089 L CB . 53276 1 31 . 1 . 1 12 12 LEU N N 15 115.903 . . . . . . . . 1089 L N . 53276 1 32 . 1 . 1 13 13 ILE H H 1 8.139 . . . . . . . . 1090 I HN . 53276 1 33 . 1 . 1 13 13 ILE C C 13 178.019 . . . . . . . . 1090 I C . 53276 1 34 . 1 . 1 13 13 ILE CA C 13 65.501 . . . . . . . . 1090 I CA . 53276 1 35 . 1 . 1 13 13 ILE CB C 13 38.144 . . . . . . . . 1090 I CB . 53276 1 36 . 1 . 1 13 13 ILE N N 15 121.072 . . . . . . . . 1090 I N . 53276 1 37 . 1 . 1 14 14 VAL H H 1 8.571 . . . . . . . . 1091 V HN . 53276 1 38 . 1 . 1 14 14 VAL C C 13 177.700 . . . . . . . . 1091 V C . 53276 1 39 . 1 . 1 14 14 VAL CA C 13 67.602 . . . . . . . . 1091 V CA . 53276 1 40 . 1 . 1 14 14 VAL CB C 13 32.158 . . . . . . . . 1091 V CB . 53276 1 41 . 1 . 1 14 14 VAL N N 15 118.262 . . . . . . . . 1091 V N . 53276 1 42 . 1 . 1 15 15 GLY H H 1 8.753 . . . . . . . . 1092 G HN . 53276 1 43 . 1 . 1 15 15 GLY C C 13 175.198 . . . . . . . . 1092 G C . 53276 1 44 . 1 . 1 15 15 GLY CA C 13 47.493 . . . . . . . . 1092 G CA . 53276 1 45 . 1 . 1 15 15 GLY N N 15 105.326 . . . . . . . . 1092 G N . 53276 1 46 . 1 . 1 16 16 SER H H 1 8.096 . . . . . . . . 1093 S HN . 53276 1 47 . 1 . 1 16 16 SER C C 13 175.858 . . . . . . . . 1093 S C . 53276 1 48 . 1 . 1 16 16 SER CA C 13 63.531 . . . . . . . . 1093 S CA . 53276 1 49 . 1 . 1 16 16 SER CB C 13 63.634 . . . . . . . . 1093 S CB . 53276 1 50 . 1 . 1 16 16 SER N N 15 117.362 . . . . . . . . 1093 S N . 53276 1 51 . 1 . 1 17 17 ILE H H 1 7.928 . . . . . . . . 1094 I HN . 53276 1 52 . 1 . 1 17 17 ILE C C 13 175.693 . . . . . . . . 1094 I C . 53276 1 53 . 1 . 1 17 17 ILE CA C 13 65.721 . . . . . . . . 1094 I CA . 53276 1 54 . 1 . 1 17 17 ILE CB C 13 64.222 . . . . . . . . 1094 I CB . 53276 1 55 . 1 . 1 17 17 ILE N N 15 121.415 . . . . . . . . 1094 I N . 53276 1 56 . 1 . 1 18 18 ILE H H 1 8.254 . . . . . . . . 1095 I HN . 53276 1 57 . 1 . 1 18 18 ILE C C 13 177.867 . . . . . . . . 1095 I C . 53276 1 58 . 1 . 1 18 18 ILE CA C 13 65.660 . . . . . . . . 1095 I CA . 53276 1 59 . 1 . 1 18 18 ILE CB C 13 37.584 . . . . . . . . 1095 I CB . 53276 1 60 . 1 . 1 18 18 ILE N N 15 117.751 . . . . . . . . 1095 I N . 53276 1 61 . 1 . 1 19 19 GLY H H 1 8.810 . . . . . . . . 1096 G HN . 53276 1 62 . 1 . 1 19 19 GLY C C 13 175.147 . . . . . . . . 1096 G C . 53276 1 63 . 1 . 1 19 19 GLY CA C 13 47.383 . . . . . . . . 1096 G CA . 53276 1 64 . 1 . 1 19 19 GLY N N 15 105.744 . . . . . . . . 1096 G N . 53276 1 65 . 1 . 1 20 20 GLY H H 1 8.585 . . . . . . . . 1097 G HN . 53276 1 66 . 1 . 1 20 20 GLY C C 13 174.927 . . . . . . . . 1097 G C . 53276 1 67 . 1 . 1 20 20 GLY CA C 13 47.328 . . . . . . . . 1097 G CA . 53276 1 68 . 1 . 1 20 20 GLY N N 15 108.410 . . . . . . . . 1097 G N . 53276 1 69 . 1 . 1 21 21 LEU H H 1 8.361 . . . . . . . . 1098 L HN . 53276 1 70 . 1 . 1 21 21 LEU C C 13 178.773 . . . . . . . . 1098 L C . 53276 1 71 . 1 . 1 21 21 LEU CA C 13 58.396 . . . . . . . . 1098 L CA . 53276 1 72 . 1 . 1 21 21 LEU CB C 13 41.928 . . . . . . . . 1098 L CB . 53276 1 73 . 1 . 1 21 21 LEU N N 15 120.934 . . . . . . . . 1098 L N . 53276 1 74 . 1 . 1 22 22 LEU H H 1 8.287 . . . . . . . . 1099 L HN . 53276 1 75 . 1 . 1 22 22 LEU C C 13 178.773 . . . . . . . . 1099 L C . 53276 1 76 . 1 . 1 22 22 LEU CA C 13 58.314 . . . . . . . . 1099 L CA . 53276 1 77 . 1 . 1 22 22 LEU CB C 13 41.672 . . . . . . . . 1099 L CB . 53276 1 78 . 1 . 1 22 22 LEU N N 15 118.363 . . . . . . . . 1099 L N . 53276 1 79 . 1 . 1 23 23 LEU H H 1 8.311 . . . . . . . . 1100 L HN . 53276 1 80 . 1 . 1 23 23 LEU C C 13 178.747 . . . . . . . . 1100 L C . 53276 1 81 . 1 . 1 23 23 LEU CA C 13 58.300 . . . . . . . . 1100 L CA . 53276 1 82 . 1 . 1 23 23 LEU CB C 13 41.814 . . . . . . . . 1100 L CB . 53276 1 83 . 1 . 1 23 23 LEU N N 15 118.233 . . . . . . . . 1100 L N . 53276 1 84 . 1 . 1 24 24 LEU H H 1 8.388 . . . . . . . . 1101 L HN . 53276 1 85 . 1 . 1 24 24 LEU C C 13 179.972 . . . . . . . . 1101 L C . 53276 1 86 . 1 . 1 24 24 LEU CA C 13 58.242 . . . . . . . . 1101 L CA . 53276 1 87 . 1 . 1 24 24 LEU CB C 13 41.697 . . . . . . . . 1101 L CB . 53276 1 88 . 1 . 1 24 24 LEU N N 15 118.132 . . . . . . . . 1101 L N . 53276 1 89 . 1 . 1 25 25 ALA H H 1 8.638 . . . . . . . . 1102 A HN . 53276 1 90 . 1 . 1 25 25 ALA C C 13 178.411 . . . . . . . . 1102 A C . 53276 1 91 . 1 . 1 25 25 ALA CA C 13 55.766 . . . . . . . . 1102 A CA . 53276 1 92 . 1 . 1 25 25 ALA CB C 13 17.984 . . . . . . . . 1102 A CB . 53276 1 93 . 1 . 1 25 25 ALA N N 15 123.565 . . . . . . . . 1102 A N . 53276 1 94 . 1 . 1 26 26 LEU H H 1 8.314 . . . . . . . . 1103 L HN . 53276 1 95 . 1 . 1 26 26 LEU C C 13 178.488 . . . . . . . . 1103 L C . 53276 1 96 . 1 . 1 26 26 LEU CA C 13 58.520 . . . . . . . . 1103 L CA . 53276 1 97 . 1 . 1 26 26 LEU CB C 13 41.928 . . . . . . . . 1103 L CB . 53276 1 98 . 1 . 1 26 26 LEU N N 15 117.736 . . . . . . . . 1103 L N . 53276 1 99 . 1 . 1 27 27 ILE H H 1 8.552 . . . . . . . . 1104 I HN . 53276 1 100 . 1 . 1 27 27 ILE C C 13 177.660 . . . . . . . . 1104 I C . 53276 1 101 . 1 . 1 27 27 ILE CA C 13 65.735 . . . . . . . . 1104 I CA . 53276 1 102 . 1 . 1 27 27 ILE CB C 13 38.183 . . . . . . . . 1104 I CB . 53276 1 103 . 1 . 1 27 27 ILE N N 15 116.993 . . . . . . . . 1104 I N . 53276 1 104 . 1 . 1 28 28 THR H H 1 8.236 . . . . . . . . 1105 T HN . 53276 1 105 . 1 . 1 28 28 THR C C 13 176.037 . . . . . . . . 1105 T C . 53276 1 106 . 1 . 1 28 28 THR CA C 13 68.836 . . . . . . . . 1105 T CA . 53276 1 107 . 1 . 1 28 28 THR CB C 13 67.948 . . . . . . . . 1105 T CB . 53276 1 108 . 1 . 1 28 28 THR N N 15 115.841 . . . . . . . . 1105 T N . 53276 1 109 . 1 . 1 29 29 ALA H H 1 8.341 . . . . . . . . 1106 A HN . 53276 1 110 . 1 . 1 29 29 ALA C C 13 179.637 . . . . . . . . 1106 A C . 53276 1 111 . 1 . 1 29 29 ALA CA C 13 55.909 . . . . . . . . 1106 A CA . 53276 1 112 . 1 . 1 29 29 ALA CB C 13 18.350 . . . . . . . . 1106 A CB . 53276 1 113 . 1 . 1 29 29 ALA N N 15 122.574 . . . . . . . . 1106 A N . 53276 1 114 . 1 . 1 30 30 VAL H H 1 8.200 . . . . . . . . 1107 V HN . 53276 1 115 . 1 . 1 30 30 VAL C C 13 177.572 . . . . . . . . 1107 V C . 53276 1 116 . 1 . 1 30 30 VAL CA C 13 67.451 . . . . . . . . 1107 V CA . 53276 1 117 . 1 . 1 30 30 VAL CB C 13 31.577 . . . . . . . . 1107 V CB . 53276 1 118 . 1 . 1 30 30 VAL N N 15 117.242 . . . . . . . . 1107 V N . 53276 1 119 . 1 . 1 31 31 LEU H H 1 8.398 . . . . . . . . 1108 L HN . 53276 1 120 . 1 . 1 31 31 LEU C C 13 179.315 . . . . . . . . 1108 L C . 53276 1 121 . 1 . 1 31 31 LEU CA C 13 57.912 . . . . . . . . 1108 L CA . 53276 1 122 . 1 . 1 31 31 LEU CB C 13 41.075 . . . . . . . . 1108 L CB . 53276 1 123 . 1 . 1 31 31 LEU N N 15 117.803 . . . . . . . . 1108 L N . 53276 1 124 . 1 . 1 32 32 TYR H H 1 8.790 . . . . . . . . 1109 Y HN . 53276 1 125 . 1 . 1 32 32 TYR C C 13 179.539 . . . . . . . . 1109 Y C . 53276 1 126 . 1 . 1 32 32 TYR CA C 13 61.418 . . . . . . . . 1109 Y CA . 53276 1 127 . 1 . 1 32 32 TYR CB C 13 38.649 . . . . . . . . 1109 Y CB . 53276 1 128 . 1 . 1 32 32 TYR N N 15 119.045 . . . . . . . . 1109 Y N . 53276 1 129 . 1 . 1 33 33 LYS H H 1 8.444 . . . . . . . . 1110 K HN . 53276 1 130 . 1 . 1 33 33 LYS C C 13 178.370 . . . . . . . . 1110 K C . 53276 1 131 . 1 . 1 33 33 LYS CA C 13 58.515 . . . . . . . . 1110 K CA . 53276 1 132 . 1 . 1 33 33 LYS CB C 13 32.068 . . . . . . . . 1110 K CB . 53276 1 133 . 1 . 1 33 33 LYS N N 15 120.948 . . . . . . . . 1110 K N . 53276 1 134 . 1 . 1 34 34 VAL H H 1 8.149 . . . . . . . . 1111 V HN . 53276 1 135 . 1 . 1 34 34 VAL C C 13 176.352 . . . . . . . . 1111 V C . 53276 1 136 . 1 . 1 34 34 VAL CA C 13 62.452 . . . . . . . . 1111 V CA . 53276 1 137 . 1 . 1 34 34 VAL CB C 13 31.775 . . . . . . . . 1111 V CB . 53276 1 138 . 1 . 1 34 34 VAL N N 15 110.471 . . . . . . . . 1111 V N . 53276 1 139 . 1 . 1 35 35 GLY H H 1 7.638 . . . . . . . . 1112 G HN . 53276 1 140 . 1 . 1 35 35 GLY C C 13 175.773 . . . . . . . . 1112 G C . 53276 1 141 . 1 . 1 35 35 GLY CA C 13 45.896 . . . . . . . . 1112 G CA . 53276 1 142 . 1 . 1 35 35 GLY N N 15 106.952 . . . . . . . . 1112 G N . 53276 1 143 . 1 . 1 36 36 PHE H H 1 8.122 . . . . . . . . 1113 F HN . 53276 1 144 . 1 . 1 36 36 PHE C C 13 175.721 . . . . . . . . 1113 F C . 53276 1 145 . 1 . 1 36 36 PHE CA C 13 60.626 . . . . . . . . 1113 F CA . 53276 1 146 . 1 . 1 36 36 PHE CB C 13 40.576 . . . . . . . . 1113 F CB . 53276 1 147 . 1 . 1 36 36 PHE N N 15 119.351 . . . . . . . . 1113 F N . 53276 1 148 . 1 . 1 37 37 PHE H H 1 7.976 . . . . . . . . 1114 F HN . 53276 1 149 . 1 . 1 37 37 PHE C C 13 175.475 . . . . . . . . 1114 F C . 53276 1 150 . 1 . 1 37 37 PHE CA C 13 57.633 . . . . . . . . 1114 F CA . 53276 1 151 . 1 . 1 37 37 PHE CB C 13 38.451 . . . . . . . . 1114 F CB . 53276 1 152 . 1 . 1 37 37 PHE N N 15 112.743 . . . . . . . . 1114 F N . 53276 1 153 . 1 . 1 38 38 LYS H H 1 7.594 . . . . . . . . 1115 K HN . 53276 1 154 . 1 . 1 38 38 LYS C C 13 176.465 . . . . . . . . 1115 K C . 53276 1 155 . 1 . 1 38 38 LYS CA C 13 56.649 . . . . . . . . 1115 K CA . 53276 1 156 . 1 . 1 38 38 LYS CB C 13 33.104 . . . . . . . . 1115 K CB . 53276 1 157 . 1 . 1 38 38 LYS N N 15 119.605 . . . . . . . . 1115 K N . 53276 1 158 . 1 . 1 39 39 ARG H H 1 8.060 . . . . . . . . 1116 R HN . 53276 1 159 . 1 . 1 39 39 ARG C C 13 175.949 . . . . . . . . 1116 R C . 53276 1 160 . 1 . 1 39 39 ARG CA C 13 56.297 . . . . . . . . 1116 R CA . 53276 1 161 . 1 . 1 39 39 ARG CB C 13 30.835 . . . . . . . . 1116 R CB . 53276 1 162 . 1 . 1 39 39 ARG N N 15 121.017 . . . . . . . . 1116 R N . 53276 1 163 . 1 . 1 40 40 GLN H H 1 8.233 . . . . . . . . 1117 Q HN . 53276 1 164 . 1 . 1 40 40 GLN CA C 13 55.781 . . . . . . . . 1117 Q CA . 53276 1 165 . 1 . 1 40 40 GLN N N 15 120.210 . . . . . . . . 1117 Q N . 53276 1 166 . 1 . 1 41 41 TYR H H 1 8.161 . . . . . . . . 1118 Y HN . 53276 1 167 . 1 . 1 41 41 TYR C C 13 174.675 . . . . . . . . 1118 Y C . 53276 1 168 . 1 . 1 41 41 TYR CA C 13 57.975 . . . . . . . . 1118 Y CA . 53276 1 169 . 1 . 1 41 41 TYR CB C 13 38.848 . . . . . . . . 1118 Y CB . 53276 1 170 . 1 . 1 41 41 TYR N N 15 121.398 . . . . . . . . 1118 Y N . 53276 1 171 . 1 . 1 42 42 LYS H H 1 7.718 . . . . . . . . 1119 K HN . 53276 1 172 . 1 . 1 42 42 LYS C C 13 180.945 . . . . . . . . 1119 K C . 53276 1 173 . 1 . 1 42 42 LYS CA C 13 57.936 . . . . . . . . 1119 K CA . 53276 1 174 . 1 . 1 42 42 LYS CB C 13 33.959 . . . . . . . . 1119 K CB . 53276 1 175 . 1 . 1 42 42 LYS N N 15 126.635 . . . . . . . . 1119 K N . 53276 1 stop_ save_