data_51193 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51193 _Entry.Title ; Backbone resonance assignments of transmembrane domain of SARS-CoV-2 spike protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-11-25 _Entry.Accession_date 2021-11-25 _Entry.Last_release_date 2021-11-29 _Entry.Original_release_date 2021-11-29 _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 S-TM _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 Qiwei Huang . . . . 51193 2 Qingxin Li . . . . 51193 3 Congbao Kang . . . . 51193 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51193 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 113 51193 '15N chemical shifts' 38 51193 '1H chemical shifts' 109 51193 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 . . 2022-03-10 . original BMRB . 51193 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51193 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35162961 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Secondary Structures of the Transmembrane Domain of SARS-CoV-2 Spike Protein in Detergent Micelles ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Int. J. Mol. Sci.' _Citation.Journal_name_full 'International journal of molecular sciences' _Citation.Journal_volume 23 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1422-0067 _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 1040 _Citation.Page_last 1040 _Citation.Year 2022 _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 Qingxin Li . . . . 51193 1 2 Qiwei Huang . . . . 51193 1 3 Congbao Kang . . . . 51193 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'NMR; membrane protein; transmembrane domain; SARS-CoV-2; spike protein; micelles' 51193 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51193 _Assembly.ID 1 _Assembly.Name S-TM _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 S-TM 1 $entity_1 . . yes native no no . . . 51193 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51193 _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 ; MGSSHHHHHHSSGLVPRGSH MQELGKYEQYIKWPWYIWLG FIAGLIAIVMVTIMLSSMTS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'MGSSHHHHHHSSGLVPRGSHM are fusion tag. QEL.. (1201, 1202, 1203).' _Entity.Polymer_author_seq_details 'MGSSHHHHHHSSGLVPRGSHM are fusion tag. QEL.. (1201, 1202, 1203).' _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 60 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _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 -20 MET . 51193 1 2 -19 GLY . 51193 1 3 -18 SER . 51193 1 4 -17 SER . 51193 1 5 -16 HIS . 51193 1 6 -15 HIS . 51193 1 7 -14 HIS . 51193 1 8 -13 HIS . 51193 1 9 -12 HIS . 51193 1 10 -11 HIS . 51193 1 11 -10 SER . 51193 1 12 -9 SER . 51193 1 13 -8 GLY . 51193 1 14 -7 LEU . 51193 1 15 -6 VAL . 51193 1 16 -5 PRO . 51193 1 17 -4 ARG . 51193 1 18 -3 GLY . 51193 1 19 -2 SER . 51193 1 20 -1 HIS . 51193 1 21 0 MET . 51193 1 22 1201 GLN . 51193 1 23 1202 GLU . 51193 1 24 1203 LEU . 51193 1 25 1204 GLY . 51193 1 26 1205 LYS . 51193 1 27 1206 TYR . 51193 1 28 1207 GLU . 51193 1 29 1208 GLN . 51193 1 30 1209 TYR . 51193 1 31 1210 ILE . 51193 1 32 1211 LYS . 51193 1 33 1212 TRP . 51193 1 34 1213 PRO . 51193 1 35 1214 TRP . 51193 1 36 1215 TYR . 51193 1 37 1216 ILE . 51193 1 38 1217 TRP . 51193 1 39 1218 LEU . 51193 1 40 1219 GLY . 51193 1 41 1220 PHE . 51193 1 42 1221 ILE . 51193 1 43 1222 ALA . 51193 1 44 1223 GLY . 51193 1 45 1224 LEU . 51193 1 46 1225 ILE . 51193 1 47 1226 ALA . 51193 1 48 1227 ILE . 51193 1 49 1228 VAL . 51193 1 50 1229 MET . 51193 1 51 1230 VAL . 51193 1 52 1231 THR . 51193 1 53 1232 ILE . 51193 1 54 1233 MET . 51193 1 55 1234 LEU . 51193 1 56 1235 SER . 51193 1 57 1236 SER . 51193 1 58 1237 MET . 51193 1 59 1238 THR . 51193 1 60 1239 SER . 51193 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 . MET 1 1 51193 1 . GLY 2 2 51193 1 . SER 3 3 51193 1 . SER 4 4 51193 1 . HIS 5 5 51193 1 . HIS 6 6 51193 1 . HIS 7 7 51193 1 . HIS 8 8 51193 1 . HIS 9 9 51193 1 . HIS 10 10 51193 1 . SER 11 11 51193 1 . SER 12 12 51193 1 . GLY 13 13 51193 1 . LEU 14 14 51193 1 . VAL 15 15 51193 1 . PRO 16 16 51193 1 . ARG 17 17 51193 1 . GLY 18 18 51193 1 . SER 19 19 51193 1 . HIS 20 20 51193 1 . MET 21 21 51193 1 . GLN 22 22 51193 1 . GLU 23 23 51193 1 . LEU 24 24 51193 1 . GLY 25 25 51193 1 . LYS 26 26 51193 1 . TYR 27 27 51193 1 . GLU 28 28 51193 1 . GLN 29 29 51193 1 . TYR 30 30 51193 1 . ILE 31 31 51193 1 . LYS 32 32 51193 1 . TRP 33 33 51193 1 . PRO 34 34 51193 1 . TRP 35 35 51193 1 . TYR 36 36 51193 1 . ILE 37 37 51193 1 . TRP 38 38 51193 1 . LEU 39 39 51193 1 . GLY 40 40 51193 1 . PHE 41 41 51193 1 . ILE 42 42 51193 1 . ALA 43 43 51193 1 . GLY 44 44 51193 1 . LEU 45 45 51193 1 . ILE 46 46 51193 1 . ALA 47 47 51193 1 . ILE 48 48 51193 1 . VAL 49 49 51193 1 . MET 50 50 51193 1 . VAL 51 51 51193 1 . THR 52 52 51193 1 . ILE 53 53 51193 1 . MET 54 54 51193 1 . LEU 55 55 51193 1 . SER 56 56 51193 1 . SER 57 57 51193 1 . MET 58 58 51193 1 . THR 59 59 51193 1 . SER 60 60 51193 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 51193 _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 . 2697049 organism . 'SARS coronavirus 2' SARS-CoV-2 . . Viruses . Betacoronavirus HCoV-SARS SARS-CoV-2 . . . . . . . . . . . . 51193 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 51193 _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) . . plasmid . . pET15b . . . 51193 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51193 _Sample.ID 1 _Sample.Name 13C-15N _Sample.Type solution _Sample.Sub_type . _Sample.Details '20 mM sodium phosphate, pH6.5, 150 mM DPC, 1mMDTT' _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 S-TM '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 0.8 0.6 1 mM 0.2 . . . 51193 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 51193 1 3 DPC 'natural abundance' . . . . . . 150 . . mM . . . . 51193 1 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 51193 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 51193 _Sample_condition_list.ID 1 _Sample_condition_list.Name s-TM _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' 0.02 . M 51193 1 pH 6.5 . pH 51193 1 pressure 1 . atm 51193 1 temperature 313 . K 51193 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51193 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51193 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51193 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51193 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51193 _Software.ID 3 _Software.Type . _Software.Name NMRView _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51193 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 51193 _Software.ID 4 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure solution' . 51193 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 51193 _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_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 51193 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 600 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 51193 _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-13C HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51193 1 2 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51193 1 3 '3D HNCA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51193 1 4 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51193 1 5 '3D HNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51193 1 6 '3D HBHANH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51193 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 51193 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _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 . . . . . 51193 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 51193 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect 0.101329118 . . . . . 51193 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 51193 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name S-TM _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 0.1 _Assigned_chem_shift_list.Chem_shift_13C_err 0.2 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _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 4 '3D HNCACB' . . . 51193 1 5 '3D HNCO' . . . 51193 1 6 '3D HBHANH' . . . 51193 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 3 $software_3 . . 51193 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 21 21 MET HA H 1 4.364 0.020 . 1 . . . . . 0 MET HA . 51193 1 2 . 1 . 1 21 21 MET HB2 H 1 2.580 0.020 . 2 . . . . . 0 MET HB2 . 51193 1 3 . 1 . 1 21 21 MET C C 13 177.017 0.400 . 1 . . . . . 0 MET C . 51193 1 4 . 1 . 1 21 21 MET CA C 13 56.651 0.400 . 1 . . . . . 0 MET CA . 51193 1 5 . 1 . 1 21 21 MET CB C 13 32.534 0.400 . 1 . . . . . 0 MET CB . 51193 1 6 . 1 . 1 22 22 GLN H H 1 8.168 0.020 . 1 . . . . . 1201 GLN H . 51193 1 7 . 1 . 1 22 22 GLN HA H 1 4.197 0.020 . 1 . . . . . 1201 GLN HA . 51193 1 8 . 1 . 1 22 22 GLN HB2 H 1 2.130 0.020 . 2 . . . . . 1201 GLN HB2 . 51193 1 9 . 1 . 1 22 22 GLN C C 13 177.099 0.400 . 1 . . . . . 1201 GLN C . 51193 1 10 . 1 . 1 22 22 GLN CA C 13 57.573 0.400 . 1 . . . . . 1201 GLN CA . 51193 1 11 . 1 . 1 22 22 GLN CB C 13 28.989 0.400 . 1 . . . . . 1201 GLN CB . 51193 1 12 . 1 . 1 22 22 GLN N N 15 119.092 0.400 . 1 . . . . . 1201 GLN N . 51193 1 13 . 1 . 1 23 23 GLU H H 1 8.231 0.020 . 1 . . . . . 1202 GLU H . 51193 1 14 . 1 . 1 23 23 GLU HA H 1 4.292 0.020 . 1 . . . . . 1202 GLU HA . 51193 1 15 . 1 . 1 23 23 GLU HB3 H 1 2.139 0.020 . 2 . . . . . 1202 GLU HB3 . 51193 1 16 . 1 . 1 23 23 GLU C C 13 177.248 0.400 . 1 . . . . . 1202 GLU C . 51193 1 17 . 1 . 1 23 23 GLU CA C 13 57.439 0.400 . 1 . . . . . 1202 GLU CA . 51193 1 18 . 1 . 1 23 23 GLU CB C 13 29.673 0.400 . 1 . . . . . 1202 GLU CB . 51193 1 19 . 1 . 1 23 23 GLU N N 15 119.665 0.400 . 1 . . . . . 1202 GLU N . 51193 1 20 . 1 . 1 24 24 LEU H H 1 8.023 0.020 . 1 . . . . . 1203 LEU H . 51193 1 21 . 1 . 1 24 24 LEU HA H 1 4.289 0.020 . 1 . . . . . 1203 LEU HA . 51193 1 22 . 1 . 1 24 24 LEU HB2 H 1 1.772 0.020 . 2 . . . . . 1203 LEU HB2 . 51193 1 23 . 1 . 1 24 24 LEU C C 13 178.159 0.400 . 1 . . . . . 1203 LEU C . 51193 1 24 . 1 . 1 24 24 LEU CA C 13 56.529 0.400 . 1 . . . . . 1203 LEU CA . 51193 1 25 . 1 . 1 24 24 LEU CB C 13 42.434 0.400 . 1 . . . . . 1203 LEU CB . 51193 1 26 . 1 . 1 24 24 LEU N N 15 119.477 0.400 . 1 . . . . . 1203 LEU N . 51193 1 27 . 1 . 1 25 25 GLY H H 1 8.222 0.020 . 1 . . . . . 1204 GLY H . 51193 1 28 . 1 . 1 25 25 GLY HA2 H 1 3.971 0.020 . 2 . . . . . 1204 GLY HA2 . 51193 1 29 . 1 . 1 25 25 GLY C C 13 175.499 0.400 . 1 . . . . . 1204 GLY C . 51193 1 30 . 1 . 1 25 25 GLY CA C 13 46.595 0.400 . 1 . . . . . 1204 GLY CA . 51193 1 31 . 1 . 1 25 25 GLY N N 15 105.915 0.400 . 1 . . . . . 1204 GLY N . 51193 1 32 . 1 . 1 26 26 LYS H H 1 7.943 0.020 . 1 . . . . . 1205 LYS H . 51193 1 33 . 1 . 1 26 26 LYS HA H 1 4.200 0.020 . 1 . . . . . 1205 LYS HA . 51193 1 34 . 1 . 1 26 26 LYS HB2 H 1 1.694 0.020 . 2 . . . . . 1205 LYS HB2 . 51193 1 35 . 1 . 1 26 26 LYS C C 13 177.220 0.400 . 1 . . . . . 1205 LYS C . 51193 1 36 . 1 . 1 26 26 LYS CA C 13 57.670 0.400 . 1 . . . . . 1205 LYS CA . 51193 1 37 . 1 . 1 26 26 LYS CB C 13 31.866 0.400 . 1 . . . . . 1205 LYS CB . 51193 1 38 . 1 . 1 26 26 LYS N N 15 120.354 0.400 . 1 . . . . . 1205 LYS N . 51193 1 39 . 1 . 1 27 27 TYR H H 1 7.957 0.020 . 1 . . . . . 1206 TYR H . 51193 1 40 . 1 . 1 27 27 TYR HA H 1 4.743 0.020 . 1 . . . . . 1206 TYR HA . 51193 1 41 . 1 . 1 27 27 TYR HB2 H 1 3.277 0.020 . 2 . . . . . 1206 TYR HB2 . 51193 1 42 . 1 . 1 27 27 TYR HB3 H 1 2.965 0.020 . 2 . . . . . 1206 TYR HB3 . 51193 1 43 . 1 . 1 27 27 TYR C C 13 176.402 0.400 . 1 . . . . . 1206 TYR C . 51193 1 44 . 1 . 1 27 27 TYR CA C 13 58.923 0.400 . 1 . . . . . 1206 TYR CA . 51193 1 45 . 1 . 1 27 27 TYR CB C 13 38.224 0.400 . 1 . . . . . 1206 TYR CB . 51193 1 46 . 1 . 1 27 27 TYR N N 15 117.933 0.400 . 1 . . . . . 1206 TYR N . 51193 1 47 . 1 . 1 28 28 GLU H H 1 7.889 0.020 . 1 . . . . . 1207 GLU H . 51193 1 48 . 1 . 1 28 28 GLU HA H 1 3.937 0.020 . 1 . . . . . 1207 GLU HA . 51193 1 49 . 1 . 1 28 28 GLU HB2 H 1 2.074 0.020 . 2 . . . . . 1207 GLU HB2 . 51193 1 50 . 1 . 1 28 28 GLU C C 13 177.302 0.400 . 1 . . . . . 1207 GLU C . 51193 1 51 . 1 . 1 28 28 GLU CA C 13 59.368 0.400 . 1 . . . . . 1207 GLU CA . 51193 1 52 . 1 . 1 28 28 GLU CB C 13 29.905 0.400 . 1 . . . . . 1207 GLU CB . 51193 1 53 . 1 . 1 28 28 GLU N N 15 119.835 0.400 . 1 . . . . . 1207 GLU N . 51193 1 54 . 1 . 1 29 29 GLN H H 1 8.067 0.020 . 1 . . . . . 1208 GLN H . 51193 1 55 . 1 . 1 29 29 GLN HA H 1 4.019 0.020 . 1 . . . . . 1208 GLN HA . 51193 1 56 . 1 . 1 29 29 GLN HB2 H 1 1.831 0.020 . 2 . . . . . 1208 GLN HB2 . 51193 1 57 . 1 . 1 29 29 GLN C C 13 176.423 0.400 . 1 . . . . . 1208 GLN C . 51193 1 58 . 1 . 1 29 29 GLN CA C 13 57.443 0.400 . 1 . . . . . 1208 GLN CA . 51193 1 59 . 1 . 1 29 29 GLN CB C 13 28.438 0.400 . 1 . . . . . 1208 GLN CB . 51193 1 60 . 1 . 1 29 29 GLN N N 15 115.253 0.400 . 1 . . . . . 1208 GLN N . 51193 1 61 . 1 . 1 30 30 TYR H H 1 7.539 0.020 . 1 . . . . . 1209 TYR H . 51193 1 62 . 1 . 1 30 30 TYR HA H 1 4.095 0.020 . 1 . . . . . 1209 TYR HA . 51193 1 63 . 1 . 1 30 30 TYR HB2 H 1 3.026 0.020 . 2 . . . . . 1209 TYR HB2 . 51193 1 64 . 1 . 1 30 30 TYR HB3 H 1 2.892 0.020 . 2 . . . . . 1209 TYR HB3 . 51193 1 65 . 1 . 1 30 30 TYR C C 13 175.970 0.400 . 1 . . . . . 1209 TYR C . 51193 1 66 . 1 . 1 30 30 TYR CA C 13 59.009 0.400 . 1 . . . . . 1209 TYR CA . 51193 1 67 . 1 . 1 30 30 TYR CB C 13 38.749 0.400 . 1 . . . . . 1209 TYR CB . 51193 1 68 . 1 . 1 30 30 TYR N N 15 116.884 0.400 . 1 . . . . . 1209 TYR N . 51193 1 69 . 1 . 1 31 31 ILE H H 1 7.365 0.020 . 1 . . . . . 1210 ILE H . 51193 1 70 . 1 . 1 31 31 ILE HA H 1 4.200 0.020 . 1 . . . . . 1210 ILE HA . 51193 1 71 . 1 . 1 31 31 ILE HB H 1 2.024 0.020 . 1 . . . . . 1210 ILE HB . 51193 1 72 . 1 . 1 31 31 ILE C C 13 175.480 0.400 . 1 . . . . . 1210 ILE C . 51193 1 73 . 1 . 1 31 31 ILE CA C 13 61.469 0.400 . 1 . . . . . 1210 ILE CA . 51193 1 74 . 1 . 1 31 31 ILE CB C 13 38.145 0.400 . 1 . . . . . 1210 ILE CB . 51193 1 75 . 1 . 1 31 31 ILE N N 15 114.483 0.400 . 1 . . . . . 1210 ILE N . 51193 1 76 . 1 . 1 32 32 LYS H H 1 7.496 0.020 . 1 . . . . . 1211 LYS H . 51193 1 77 . 1 . 1 32 32 LYS HA H 1 4.333 0.020 . 1 . . . . . 1211 LYS HA . 51193 1 78 . 1 . 1 32 32 LYS HB2 H 1 1.772 0.020 . 2 . . . . . 1211 LYS HB2 . 51193 1 79 . 1 . 1 32 32 LYS C C 13 176.095 0.400 . 1 . . . . . 1211 LYS C . 51193 1 80 . 1 . 1 32 32 LYS CA C 13 56.362 0.400 . 1 . . . . . 1211 LYS CA . 51193 1 81 . 1 . 1 32 32 LYS CB C 13 32.097 0.400 . 1 . . . . . 1211 LYS CB . 51193 1 82 . 1 . 1 32 32 LYS N N 15 120.209 0.400 . 1 . . . . . 1211 LYS N . 51193 1 83 . 1 . 1 33 33 TRP H H 1 7.746 0.020 . 1 . . . . . 1212 TRP H . 51193 1 84 . 1 . 1 33 33 TRP C C 13 173.827 0.400 . 1 . . . . . 1212 TRP C . 51193 1 85 . 1 . 1 33 33 TRP CA C 13 54.277 0.400 . 1 . . . . . 1212 TRP CA . 51193 1 86 . 1 . 1 33 33 TRP CB C 13 29.149 0.400 . 1 . . . . . 1212 TRP CB . 51193 1 87 . 1 . 1 33 33 TRP N N 15 122.077 0.400 . 1 . . . . . 1212 TRP N . 51193 1 88 . 1 . 1 34 34 PRO HA H 1 4.820 0.020 . 1 . . . . . 1213 PRO HA . 51193 1 89 . 1 . 1 34 34 PRO C C 13 178.692 0.400 . 1 . . . . . 1213 PRO C . 51193 1 90 . 1 . 1 34 34 PRO CA C 13 62.255 0.400 . 1 . . . . . 1213 PRO CA . 51193 1 91 . 1 . 1 34 34 PRO CB C 13 32.751 0.400 . 1 . . . . . 1213 PRO CB . 51193 1 92 . 1 . 1 35 35 TRP H H 1 9.179 0.020 . 1 . . . . . 1214 TRP H . 51193 1 93 . 1 . 1 35 35 TRP C C 13 176.245 0.400 . 1 . . . . . 1214 TRP C . 51193 1 94 . 1 . 1 35 35 TRP CA C 13 60.018 0.400 . 1 . . . . . 1214 TRP CA . 51193 1 95 . 1 . 1 35 35 TRP CB C 13 33.359 0.400 . 1 . . . . . 1214 TRP CB . 51193 1 96 . 1 . 1 35 35 TRP N N 15 120.772 0.400 . 1 . . . . . 1214 TRP N . 51193 1 97 . 1 . 1 36 36 TYR HA H 1 3.814 0.020 . 1 . . . . . 1215 TYR HA . 51193 1 98 . 1 . 1 36 36 TYR C C 13 176.555 0.400 . 1 . . . . . 1215 TYR C . 51193 1 99 . 1 . 1 36 36 TYR CA C 13 58.580 0.400 . 1 . . . . . 1215 TYR CA . 51193 1 100 . 1 . 1 36 36 TYR N N 15 114.765 0.400 . 1 . . . . . 1215 TYR N . 51193 1 101 . 1 . 1 37 37 ILE H H 1 6.890 0.020 . 1 . . . . . 1216 ILE H . 51193 1 102 . 1 . 1 37 37 ILE HA H 1 3.684 0.020 . 1 . . . . . 1216 ILE HA . 51193 1 103 . 1 . 1 37 37 ILE HB H 1 1.615 0.020 . 1 . . . . . 1216 ILE HB . 51193 1 104 . 1 . 1 37 37 ILE C C 13 177.068 0.400 . 1 . . . . . 1216 ILE C . 51193 1 105 . 1 . 1 37 37 ILE CA C 13 62.844 0.400 . 1 . . . . . 1216 ILE CA . 51193 1 106 . 1 . 1 37 37 ILE CB C 13 35.395 0.400 . 1 . . . . . 1216 ILE CB . 51193 1 107 . 1 . 1 37 37 ILE N N 15 122.228 0.400 . 1 . . . . . 1216 ILE N . 51193 1 108 . 1 . 1 38 38 TRP H H 1 7.041 0.020 . 1 . . . . . 1217 TRP H . 51193 1 109 . 1 . 1 38 38 TRP HA H 1 4.492 0.020 . 1 . . . . . 1217 TRP HA . 51193 1 110 . 1 . 1 38 38 TRP C C 13 178.645 0.400 . 1 . . . . . 1217 TRP C . 51193 1 111 . 1 . 1 38 38 TRP CA C 13 60.723 0.400 . 1 . . . . . 1217 TRP CA . 51193 1 112 . 1 . 1 38 38 TRP CB C 13 30.177 0.400 . 1 . . . . . 1217 TRP CB . 51193 1 113 . 1 . 1 38 38 TRP N N 15 118.853 0.400 . 1 . . . . . 1217 TRP N . 51193 1 114 . 1 . 1 39 39 LEU H H 1 8.257 0.020 . 1 . . . . . 1218 LEU H . 51193 1 115 . 1 . 1 39 39 LEU HA H 1 4.259 0.020 . 1 . . . . . 1218 LEU HA . 51193 1 116 . 1 . 1 39 39 LEU C C 13 177.976 0.400 . 1 . . . . . 1218 LEU C . 51193 1 117 . 1 . 1 39 39 LEU CA C 13 58.197 0.400 . 1 . . . . . 1218 LEU CA . 51193 1 118 . 1 . 1 39 39 LEU CB C 13 42.493 0.400 . 1 . . . . . 1218 LEU CB . 51193 1 119 . 1 . 1 39 39 LEU N N 15 116.423 0.400 . 1 . . . . . 1218 LEU N . 51193 1 120 . 1 . 1 40 40 GLY H H 1 7.890 0.020 . 1 . . . . . 1219 GLY H . 51193 1 121 . 1 . 1 40 40 GLY HA2 H 1 4.440 0.020 . 2 . . . . . 1219 GLY HA2 . 51193 1 122 . 1 . 1 40 40 GLY HA3 H 1 3.619 0.020 . 2 . . . . . 1219 GLY HA3 . 51193 1 123 . 1 . 1 40 40 GLY C C 13 174.105 0.400 . 1 . . . . . 1219 GLY C . 51193 1 124 . 1 . 1 40 40 GLY CA C 13 47.712 0.400 . 1 . . . . . 1219 GLY CA . 51193 1 125 . 1 . 1 40 40 GLY N N 15 105.730 0.400 . 1 . . . . . 1219 GLY N . 51193 1 126 . 1 . 1 41 41 PHE H H 1 8.413 0.020 . 1 . . . . . 1220 PHE H . 51193 1 127 . 1 . 1 41 41 PHE HA H 1 4.199 0.020 . 1 . . . . . 1220 PHE HA . 51193 1 128 . 1 . 1 41 41 PHE HB2 H 1 3.334 0.020 . 2 . . . . . 1220 PHE HB2 . 51193 1 129 . 1 . 1 41 41 PHE HB3 H 1 3.061 0.020 . 2 . . . . . 1220 PHE HB3 . 51193 1 130 . 1 . 1 41 41 PHE C C 13 176.723 0.400 . 1 . . . . . 1220 PHE C . 51193 1 131 . 1 . 1 41 41 PHE CA C 13 61.152 0.400 . 1 . . . . . 1220 PHE CA . 51193 1 132 . 1 . 1 41 41 PHE CB C 13 39.129 0.400 . 1 . . . . . 1220 PHE CB . 51193 1 133 . 1 . 1 41 41 PHE N N 15 120.564 0.400 . 1 . . . . . 1220 PHE N . 51193 1 134 . 1 . 1 42 42 ILE H H 1 8.355 0.020 . 1 . . . . . 1221 ILE H . 51193 1 135 . 1 . 1 42 42 ILE HA H 1 3.577 0.020 . 1 . . . . . 1221 ILE HA . 51193 1 136 . 1 . 1 42 42 ILE HB H 1 2.158 0.020 . 1 . . . . . 1221 ILE HB . 51193 1 137 . 1 . 1 42 42 ILE C C 13 177.259 0.400 . 1 . . . . . 1221 ILE C . 51193 1 138 . 1 . 1 42 42 ILE CA C 13 64.853 0.400 . 1 . . . . . 1221 ILE CA . 51193 1 139 . 1 . 1 42 42 ILE CB C 13 37.565 0.400 . 1 . . . . . 1221 ILE CB . 51193 1 140 . 1 . 1 42 42 ILE N N 15 117.786 0.400 . 1 . . . . . 1221 ILE N . 51193 1 141 . 1 . 1 43 43 ALA H H 1 8.592 0.020 . 1 . . . . . 1222 ALA H . 51193 1 142 . 1 . 1 43 43 ALA HA H 1 3.923 0.020 . 1 . . . . . 1222 ALA HA . 51193 1 143 . 1 . 1 43 43 ALA HB1 H 1 1.414 0.020 . 1 . . . . . 1222 ALA HB1 . 51193 1 144 . 1 . 1 43 43 ALA HB2 H 1 1.414 0.020 . 1 . . . . . 1222 ALA HB2 . 51193 1 145 . 1 . 1 43 43 ALA HB3 H 1 1.414 0.020 . 1 . . . . . 1222 ALA HB3 . 51193 1 146 . 1 . 1 43 43 ALA C C 13 178.855 0.400 . 1 . . . . . 1222 ALA C . 51193 1 147 . 1 . 1 43 43 ALA CA C 13 55.647 0.400 . 1 . . . . . 1222 ALA CA . 51193 1 148 . 1 . 1 43 43 ALA CB C 13 17.818 0.400 . 1 . . . . . 1222 ALA CB . 51193 1 149 . 1 . 1 43 43 ALA N N 15 120.954 0.400 . 1 . . . . . 1222 ALA N . 51193 1 150 . 1 . 1 44 44 GLY H H 1 8.452 0.020 . 1 . . . . . 1223 GLY H . 51193 1 151 . 1 . 1 44 44 GLY HA2 H 1 4.019 0.020 . 2 . . . . . 1223 GLY HA2 . 51193 1 152 . 1 . 1 44 44 GLY HA3 H 1 3.507 0.020 . 2 . . . . . 1223 GLY HA3 . 51193 1 153 . 1 . 1 44 44 GLY C C 13 174.325 0.400 . 1 . . . . . 1223 GLY C . 51193 1 154 . 1 . 1 44 44 GLY CA C 13 47.175 0.400 . 1 . . . . . 1223 GLY CA . 51193 1 155 . 1 . 1 44 44 GLY N N 15 104.247 0.400 . 1 . . . . . 1223 GLY N . 51193 1 156 . 1 . 1 45 45 LEU H H 1 8.246 0.020 . 1 . . . . . 1224 LEU H . 51193 1 157 . 1 . 1 45 45 LEU HA H 1 3.928 0.020 . 1 . . . . . 1224 LEU HA . 51193 1 158 . 1 . 1 45 45 LEU HB2 H 1 1.597 0.020 . 2 . . . . . 1224 LEU HB2 . 51193 1 159 . 1 . 1 45 45 LEU C C 13 178.567 0.400 . 1 . . . . . 1224 LEU C . 51193 1 160 . 1 . 1 45 45 LEU CA C 13 58.323 0.400 . 1 . . . . . 1224 LEU CA . 51193 1 161 . 1 . 1 45 45 LEU CB C 13 41.611 0.400 . 1 . . . . . 1224 LEU CB . 51193 1 162 . 1 . 1 45 45 LEU N N 15 121.350 0.400 . 1 . . . . . 1224 LEU N . 51193 1 163 . 1 . 1 46 46 ILE H H 1 8.295 0.020 . 1 . . . . . 1225 ILE H . 51193 1 164 . 1 . 1 46 46 ILE HA H 1 3.454 0.020 . 1 . . . . . 1225 ILE HA . 51193 1 165 . 1 . 1 46 46 ILE C C 13 177.600 0.400 . 1 . . . . . 1225 ILE C . 51193 1 166 . 1 . 1 46 46 ILE CA C 13 65.747 0.400 . 1 . . . . . 1225 ILE CA . 51193 1 167 . 1 . 1 46 46 ILE CB C 13 37.331 0.400 . 1 . . . . . 1225 ILE CB . 51193 1 168 . 1 . 1 46 46 ILE N N 15 117.784 0.400 . 1 . . . . . 1225 ILE N . 51193 1 169 . 1 . 1 47 47 ALA H H 1 8.442 0.020 . 1 . . . . . 1226 ALA H . 51193 1 170 . 1 . 1 47 47 ALA HA H 1 3.944 0.020 . 1 . . . . . 1226 ALA HA . 51193 1 171 . 1 . 1 47 47 ALA HB1 H 1 1.443 0.020 . 1 . . . . . 1226 ALA HB1 . 51193 1 172 . 1 . 1 47 47 ALA HB2 H 1 1.443 0.020 . 1 . . . . . 1226 ALA HB2 . 51193 1 173 . 1 . 1 47 47 ALA HB3 H 1 1.443 0.020 . 1 . . . . . 1226 ALA HB3 . 51193 1 174 . 1 . 1 47 47 ALA C C 13 178.887 0.400 . 1 . . . . . 1226 ALA C . 51193 1 175 . 1 . 1 47 47 ALA CA C 13 56.136 0.400 . 1 . . . . . 1226 ALA CA . 51193 1 176 . 1 . 1 47 47 ALA CB C 13 17.595 0.400 . 1 . . . . . 1226 ALA CB . 51193 1 177 . 1 . 1 47 47 ALA N N 15 121.429 0.400 . 1 . . . . . 1226 ALA N . 51193 1 178 . 1 . 1 48 48 ILE H H 1 8.315 0.020 . 1 . . . . . 1227 ILE H . 51193 1 179 . 1 . 1 48 48 ILE HA H 1 3.624 0.020 . 1 . . . . . 1227 ILE HA . 51193 1 180 . 1 . 1 48 48 ILE C C 13 179.156 0.400 . 1 . . . . . 1227 ILE C . 51193 1 181 . 1 . 1 48 48 ILE CA C 13 65.462 0.400 . 1 . . . . . 1227 ILE CA . 51193 1 182 . 1 . 1 48 48 ILE CB C 13 37.698 0.400 . 1 . . . . . 1227 ILE CB . 51193 1 183 . 1 . 1 48 48 ILE N N 15 116.567 0.400 . 1 . . . . . 1227 ILE N . 51193 1 184 . 1 . 1 49 49 VAL H H 1 8.482 0.020 . 1 . . . . . 1228 VAL H . 51193 1 185 . 1 . 1 49 49 VAL HA H 1 3.509 0.020 . 1 . . . . . 1228 VAL HA . 51193 1 186 . 1 . 1 49 49 VAL HB H 1 2.311 0.020 . 1 . . . . . 1228 VAL HB . 51193 1 187 . 1 . 1 49 49 VAL C C 13 177.479 0.400 . 1 . . . . . 1228 VAL C . 51193 1 188 . 1 . 1 49 49 VAL CA C 13 67.738 0.400 . 1 . . . . . 1228 VAL CA . 51193 1 189 . 1 . 1 49 49 VAL CB C 13 31.087 0.400 . 1 . . . . . 1228 VAL CB . 51193 1 190 . 1 . 1 49 49 VAL N N 15 122.867 0.400 . 1 . . . . . 1228 VAL N . 51193 1 191 . 1 . 1 50 50 MET H H 1 8.724 0.020 . 1 . . . . . 1229 MET H . 51193 1 192 . 1 . 1 50 50 MET HA H 1 4.145 0.020 . 1 . . . . . 1229 MET HA . 51193 1 193 . 1 . 1 50 50 MET C C 13 178.476 0.400 . 1 . . . . . 1229 MET C . 51193 1 194 . 1 . 1 50 50 MET CA C 13 59.446 0.400 . 1 . . . . . 1229 MET CA . 51193 1 195 . 1 . 1 50 50 MET CB C 13 32.279 0.400 . 1 . . . . . 1229 MET CB . 51193 1 196 . 1 . 1 50 50 MET N N 15 117.822 0.400 . 1 . . . . . 1229 MET N . 51193 1 197 . 1 . 1 51 51 VAL H H 1 8.663 0.020 . 1 . . . . . 1230 VAL H . 51193 1 198 . 1 . 1 51 51 VAL HA H 1 3.610 0.020 . 1 . . . . . 1230 VAL HA . 51193 1 199 . 1 . 1 51 51 VAL HB H 1 2.278 0.020 . 1 . . . . . 1230 VAL HB . 51193 1 200 . 1 . 1 51 51 VAL C C 13 177.274 0.400 . 1 . . . . . 1230 VAL C . 51193 1 201 . 1 . 1 51 51 VAL CA C 13 67.208 0.400 . 1 . . . . . 1230 VAL CA . 51193 1 202 . 1 . 1 51 51 VAL N N 15 118.355 0.400 . 1 . . . . . 1230 VAL N . 51193 1 203 . 1 . 1 52 52 THR H H 1 8.179 0.020 . 1 . . . . . 1231 THR H . 51193 1 204 . 1 . 1 52 52 THR HA H 1 4.404 0.020 . 1 . . . . . 1231 THR HA . 51193 1 205 . 1 . 1 52 52 THR HB H 1 3.949 0.020 . 1 . . . . . 1231 THR HB . 51193 1 206 . 1 . 1 52 52 THR C C 13 177.356 0.400 . 1 . . . . . 1231 THR C . 51193 1 207 . 1 . 1 52 52 THR CA C 13 68.430 0.400 . 1 . . . . . 1231 THR CA . 51193 1 208 . 1 . 1 52 52 THR N N 15 116.516 0.400 . 1 . . . . . 1231 THR N . 51193 1 209 . 1 . 1 53 53 ILE H H 1 8.367 0.020 . 1 . . . . . 1232 ILE H . 51193 1 210 . 1 . 1 53 53 ILE HA H 1 3.691 0.020 . 1 . . . . . 1232 ILE HA . 51193 1 211 . 1 . 1 53 53 ILE HB H 1 2.038 0.020 . 1 . . . . . 1232 ILE HB . 51193 1 212 . 1 . 1 53 53 ILE C C 13 178.783 0.400 . 1 . . . . . 1232 ILE C . 51193 1 213 . 1 . 1 53 53 ILE CA C 13 65.586 0.400 . 1 . . . . . 1232 ILE CA . 51193 1 214 . 1 . 1 53 53 ILE CB C 13 37.875 0.400 . 1 . . . . . 1232 ILE CB . 51193 1 215 . 1 . 1 53 53 ILE N N 15 121.683 0.400 . 1 . . . . . 1232 ILE N . 51193 1 216 . 1 . 1 54 54 MET H H 1 8.348 0.020 . 1 . . . . . 1233 MET H . 51193 1 217 . 1 . 1 54 54 MET HA H 1 4.159 0.020 . 1 . . . . . 1233 MET HA . 51193 1 218 . 1 . 1 54 54 MET C C 13 178.574 0.400 . 1 . . . . . 1233 MET C . 51193 1 219 . 1 . 1 54 54 MET CA C 13 59.128 0.400 . 1 . . . . . 1233 MET CA . 51193 1 220 . 1 . 1 54 54 MET N N 15 119.797 0.400 . 1 . . . . . 1233 MET N . 51193 1 221 . 1 . 1 55 55 LEU H H 1 8.612 0.020 . 1 . . . . . 1234 LEU H . 51193 1 222 . 1 . 1 55 55 LEU HA H 1 4.213 0.020 . 1 . . . . . 1234 LEU HA . 51193 1 223 . 1 . 1 55 55 LEU HB2 H 1 1.918 0.020 . 2 . . . . . 1234 LEU HB2 . 51193 1 224 . 1 . 1 55 55 LEU HB3 H 1 1.597 0.020 . 2 . . . . . 1234 LEU HB3 . 51193 1 225 . 1 . 1 55 55 LEU C C 13 178.988 0.400 . 1 . . . . . 1234 LEU C . 51193 1 226 . 1 . 1 55 55 LEU CA C 13 57.479 0.400 . 1 . . . . . 1234 LEU CA . 51193 1 227 . 1 . 1 55 55 LEU CB C 13 42.353 0.400 . 1 . . . . . 1234 LEU CB . 51193 1 228 . 1 . 1 55 55 LEU N N 15 118.096 0.400 . 1 . . . . . 1234 LEU N . 51193 1 229 . 1 . 1 56 56 SER H H 1 8.036 0.020 . 1 . . . . . 1235 SER H . 51193 1 230 . 1 . 1 56 56 SER HA H 1 4.298 0.020 . 1 . . . . . 1235 SER HA . 51193 1 231 . 1 . 1 56 56 SER HB2 H 1 4.039 0.020 . 2 . . . . . 1235 SER HB2 . 51193 1 232 . 1 . 1 56 56 SER C C 13 175.359 0.400 . 1 . . . . . 1235 SER C . 51193 1 233 . 1 . 1 56 56 SER CA C 13 61.074 0.400 . 1 . . . . . 1235 SER CA . 51193 1 234 . 1 . 1 56 56 SER CB C 13 63.625 0.400 . 1 . . . . . 1235 SER CB . 51193 1 235 . 1 . 1 56 56 SER N N 15 113.408 0.400 . 1 . . . . . 1235 SER N . 51193 1 236 . 1 . 1 57 57 SER H H 1 7.883 0.020 . 1 . . . . . 1236 SER H . 51193 1 237 . 1 . 1 57 57 SER HA H 1 4.501 0.020 . 1 . . . . . 1236 SER HA . 51193 1 238 . 1 . 1 57 57 SER HB2 H 1 4.007 0.020 . 2 . . . . . 1236 SER HB2 . 51193 1 239 . 1 . 1 57 57 SER C C 13 174.919 0.400 . 1 . . . . . 1236 SER C . 51193 1 240 . 1 . 1 57 57 SER CA C 13 59.893 0.400 . 1 . . . . . 1236 SER CA . 51193 1 241 . 1 . 1 57 57 SER CB C 13 63.944 0.400 . 1 . . . . . 1236 SER CB . 51193 1 242 . 1 . 1 57 57 SER N N 15 115.042 0.400 . 1 . . . . . 1236 SER N . 51193 1 243 . 1 . 1 58 58 MET H H 1 7.865 0.020 . 1 . . . . . 1237 MET H . 51193 1 244 . 1 . 1 58 58 MET HA H 1 4.250 0.020 . 1 . . . . . 1237 MET HA . 51193 1 245 . 1 . 1 58 58 MET HB2 H 1 2.214 0.020 . 2 . . . . . 1237 MET HB2 . 51193 1 246 . 1 . 1 58 58 MET C C 13 176.086 0.400 . 1 . . . . . 1237 MET C . 51193 1 247 . 1 . 1 58 58 MET CA C 13 56.573 0.400 . 1 . . . . . 1237 MET CA . 51193 1 248 . 1 . 1 58 58 MET CB C 13 33.586 0.400 . 1 . . . . . 1237 MET CB . 51193 1 249 . 1 . 1 58 58 MET N N 15 119.832 0.400 . 1 . . . . . 1237 MET N . 51193 1 250 . 1 . 1 59 59 THR H H 1 7.825 0.020 . 1 . . . . . 1238 THR H . 51193 1 251 . 1 . 1 59 59 THR HA H 1 4.419 0.020 . 1 . . . . . 1238 THR HA . 51193 1 252 . 1 . 1 59 59 THR C C 13 173.633 0.400 . 1 . . . . . 1238 THR C . 51193 1 253 . 1 . 1 59 59 THR CA C 13 61.707 0.400 . 1 . . . . . 1238 THR CA . 51193 1 254 . 1 . 1 59 59 THR CB C 13 70.114 0.400 . 1 . . . . . 1238 THR CB . 51193 1 255 . 1 . 1 59 59 THR N N 15 111.713 0.400 . 1 . . . . . 1238 THR N . 51193 1 256 . 1 . 1 60 60 SER H H 1 7.812 0.020 . 1 . . . . . 1239 SER H . 51193 1 257 . 1 . 1 60 60 SER C C 13 173.633 0.400 . 1 . . . . . 1239 SER C . 51193 1 258 . 1 . 1 60 60 SER CA C 13 60.335 0.400 . 1 . . . . . 1239 SER CA . 51193 1 259 . 1 . 1 60 60 SER CB C 13 65.084 0.400 . 1 . . . . . 1239 SER CB . 51193 1 260 . 1 . 1 60 60 SER N N 15 122.793 0.400 . 1 . . . . . 1239 SER N . 51193 1 stop_ save_