data_31198 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31198 _Entry.Title ; Pentameric Structure of MERS-CoV Envelope Protein Transmembrane Domain Determined by Solid-State NMR ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-08-26 _Entry.Accession_date 2024-08-26 _Entry.Last_release_date 2024-10-30 _Entry.Original_release_date 2024-10-30 _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 'SOLID-STATE NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 I. Sucec I. . . . 31198 2 M. Hong M. . . . 31198 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID MERS-CoV . 31198 'VIRAL PROTEIN' . 31198 viroporin . 31198 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31198 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 140 31198 '15N chemical shifts' 30 31198 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 . . 2025-09-24 . original BMRB . 31198 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9DCJ 'BMRB Entry Tracking System' 31198 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31198 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural Insights and Ion Conduction of the MERS-CoV Envelope Protein ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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 I. Sucec I. . . . 31198 1 2 M. Hong M. . . . 31198 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31198 _Assembly.ID 1 _Assembly.Name 'Envelope small membrane protein' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 31198 1 2 unit_2 1 $entity_1 B B yes . . . . . . 31198 1 3 unit_3 1 $entity_1 C C yes . . . . . . 31198 1 4 unit_4 1 $entity_1 D D yes . . . . . . 31198 1 5 unit_5 1 $entity_1 E E yes . . . . . . 31198 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31198 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B,C,D,E _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MLPFVQERIGLFIVNFFIFT VVSAITLLVSMAFLTATR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 38 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation 'C23S, C30S' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4309.228 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'E protein' common 31198 1 'sM protein' common 31198 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 . MET . 31198 1 2 . LEU . 31198 1 3 . PRO . 31198 1 4 . PHE . 31198 1 5 . VAL . 31198 1 6 . GLN . 31198 1 7 . GLU . 31198 1 8 . ARG . 31198 1 9 . ILE . 31198 1 10 . GLY . 31198 1 11 . LEU . 31198 1 12 . PHE . 31198 1 13 . ILE . 31198 1 14 . VAL . 31198 1 15 . ASN . 31198 1 16 . PHE . 31198 1 17 . PHE . 31198 1 18 . ILE . 31198 1 19 . PHE . 31198 1 20 . THR . 31198 1 21 . VAL . 31198 1 22 . VAL . 31198 1 23 . SER . 31198 1 24 . ALA . 31198 1 25 . ILE . 31198 1 26 . THR . 31198 1 27 . LEU . 31198 1 28 . LEU . 31198 1 29 . VAL . 31198 1 30 . SER . 31198 1 31 . MET . 31198 1 32 . ALA . 31198 1 33 . PHE . 31198 1 34 . LEU . 31198 1 35 . THR . 31198 1 36 . ALA . 31198 1 37 . THR . 31198 1 38 . ARG . 31198 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 31198 1 . LEU 2 2 31198 1 . PRO 3 3 31198 1 . PHE 4 4 31198 1 . VAL 5 5 31198 1 . GLN 6 6 31198 1 . GLU 7 7 31198 1 . ARG 8 8 31198 1 . ILE 9 9 31198 1 . GLY 10 10 31198 1 . LEU 11 11 31198 1 . PHE 12 12 31198 1 . ILE 13 13 31198 1 . VAL 14 14 31198 1 . ASN 15 15 31198 1 . PHE 16 16 31198 1 . PHE 17 17 31198 1 . ILE 18 18 31198 1 . PHE 19 19 31198 1 . THR 20 20 31198 1 . VAL 21 21 31198 1 . VAL 22 22 31198 1 . SER 23 23 31198 1 . ALA 24 24 31198 1 . ILE 25 25 31198 1 . THR 26 26 31198 1 . LEU 27 27 31198 1 . LEU 28 28 31198 1 . VAL 29 29 31198 1 . SER 30 30 31198 1 . MET 31 31 31198 1 . ALA 32 32 31198 1 . PHE 33 33 31198 1 . LEU 34 34 31198 1 . THR 35 35 31198 1 . ALA 36 36 31198 1 . THR 37 37 31198 1 . ARG 38 38 31198 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 31198 _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 . 1263720 organism . 'Middle East respiratory syndrome-related coronavirus (isolate United Kingdom/H123990006/2012)' 'MERS-CoV, Betacoronavirus England 1' . . Viruses . Betacoronavirus 'MERS coronavirus' 'isolate United Kingdom/H123990006/2012' . . . . . . . . . . 'E, sM, 4' 'Middle East respiratory syndrome-related coronavirus (isolate United Kingdom/H123990006/2012)' 31198 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 31198 _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 BL21(DE3)' . . 469008 . . . . . . . . . . . . 31198 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 31198 _Sample.ID 1 _Sample.Name . _Sample.Type membrane _Sample.Sub_type . _Sample.Details '0.11 mg/uL [U-13C; U-15N] MERS-CoV E(1-38), 0.21 mg/uL POPC, 0.09 mg/uL POPE, 0.1 mg/uL POPS, 0.04 mg/uL cholesterol, 100% H2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% H2O' _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 'MERS-CoV E(1-38)' '[U-13C; U-15N]' . . 1 $entity_1 . . 0.11 . . mg/uL . . . . 31198 1 2 POPC 'natural abundance' . . . . . . 0.21 . . mg/uL . . . . 31198 1 3 POPE 'natural abundance' . . . . . . 0.09 . . mg/uL . . . . 31198 1 4 POPS 'natural abundance' . . . . . . 0.1 . . mg/uL . . . . 31198 1 5 cholesterol 'natural abundance' . . . . . . 0.04 . . mg/uL . . . . 31198 1 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 31198 _Sample.ID 2 _Sample.Name . _Sample.Type membrane _Sample.Sub_type . _Sample.Details ; 0.08 mg/uL 1,3-13C and 2-13C; 15N MERS-CoV E(1-38), 0.21 mg/uL POPC, 0.09 mg/uL POPE, 0.10 mg/uL POPS, 0.04 mg/uL cholesterol, 100% H2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% H2O' _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 'MERS-CoV E(1-38)' '[1,3-13C and 2-13C; 15N]' . . 1 $entity_1 . . 0.08 . . mg/uL . . . . 31198 2 2 POPC 'natural abundance' . . . . . . 0.21 . . mg/uL . . . . 31198 2 3 POPE 'natural abundance' . . . . . . 0.09 . . mg/uL . . . . 31198 2 4 POPS 'natural abundance' . . . . . . 0.10 . . mg/uL . . . . 31198 2 5 cholesterol 'natural abundance' . . . . . . 0.04 . . mg/uL . . . . 31198 2 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 31198 _Sample.ID 3 _Sample.Name . _Sample.Type membrane _Sample.Sub_type . _Sample.Details '0.17 mg/uL [U-99% 13C; U-99% 15N] MERS-CoV E(1-38), 0.4 mg/uL POPC, 0.1 mg/uL POPG, 100% H2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% H2O' _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 'MERS-CoV E(1-38)' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.17 . . mg/uL . . . . 31198 3 2 POPC 'natural abundance' . . . . . . 0.4 . . mg/uL . . . . 31198 3 3 POPG 'natural abundance' . . . . . . 0.1 . . mg/uL . . . . 31198 3 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 31198 _Sample.ID 4 _Sample.Name . _Sample.Type membrane _Sample.Sub_type . _Sample.Details ; 0.08 mg/uL 1,3-13C and [U-15N] MERS-CoV E(1-38), 0.22 mg/uL POPC, 0.09 mg/uL POPE, 0.10 mg/uL POPS, 0.04 mg/uL cholesterol, 100% H2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% H2O' _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 'MERS-CoV E(1-38)' '[1,3-13C; U-15N]' . . 1 $entity_1 . . 0.08 . . mg/uL . . . . 31198 4 2 POPC 'natural abundance' . . . . . . 0.22 . . mg/uL . . . . 31198 4 3 POPE 'natural abundance' . . . . . . 0.09 . . mg/uL . . . . 31198 4 4 POPS 'natural abundance' . . . . . . 0.10 . . mg/uL . . . . 31198 4 5 cholesterol 'natural abundance' . . . . . . 0.04 . . mg/uL . . . . 31198 4 stop_ save_ save_sample_6 _Sample.Sf_category sample _Sample.Sf_framecode sample_6 _Sample.Entry_ID 31198 _Sample.ID 5 _Sample.Name . _Sample.Type membrane _Sample.Sub_type . _Sample.Details '0.21 mg/uL 19F MERS-CoV E(1-38), 0.20 mg/uL POPC, 0.08 mg/uL POPE, 0.09 mg/uL POPS, 0.03 mg/uL cholesterol, 100% H2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% H2O' _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 'MERS-CoV E(1-38)' U-19F . . 1 $entity_1 . . 0.21 . . mg/uL . . . . 31198 5 2 POPC 'natural abundance' . . . . . . 0.20 . . mg/uL . . . . 31198 5 3 POPE 'natural abundance' . . . . . . 0.08 . . mg/uL . . . . 31198 5 4 POPS 'natural abundance' . . . . . . 0.09 . . mg/uL . . . . 31198 5 5 cholesterol 'natural abundance' . . . . . . 0.03 . . mg/uL . . . . 31198 5 stop_ save_ save_sample_7 _Sample.Sf_category sample _Sample.Sf_framecode sample_7 _Sample.Entry_ID 31198 _Sample.ID 6 _Sample.Name . _Sample.Type membrane _Sample.Sub_type . _Sample.Details '0.18 mg/uL 19F MERS-CoV E(1-38), 0.21 mg/uL POPC, 0.09 mg/uL POPE, 0.10 mg/uL POPS, 0.04 mg/uL cholesterol, 100% H2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% H2O' _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 'MERS-CoV E(1-38)' U-19F . . 1 $entity_1 . . 0.18 . . mg/uL . . . . 31198 6 2 POPC 'natural abundance' . . . . . . 0.21 . . mg/uL . . . . 31198 6 3 POPE 'natural abundance' . . . . . . 0.09 . . mg/uL . . . . 31198 6 4 POPS 'natural abundance' . . . . . . 0.10 . . mg/uL . . . . 31198 6 5 cholesterol 'natural abundance' . . . . . . 0.04 . . mg/uL . . . . 31198 6 stop_ save_ save_sample_8 _Sample.Sf_category sample _Sample.Sf_framecode sample_8 _Sample.Entry_ID 31198 _Sample.ID 7 _Sample.Name . _Sample.Type membrane _Sample.Sub_type . _Sample.Details ; 0.08 mg/uL [U-13C] and [U-15N] MERS-CoV E(1-38), 0.22 mg/uL POPC, 0.09 mg/uL POPE, 0.10 mg/uL POPS, 0.04 mg/uL cholesterol, 100% H2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% H2O' _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 'MERS-CoV E(1-38)' '[U-13C; U-15N]' . . 1 $entity_1 . . 0.08 . . mg/uL . . . . 31198 7 2 POPC 'natural abundance' . . . . . . 0.22 . . mg/uL . . . . 31198 7 3 POPE 'natural abundance' . . . . . . 0.09 . . mg/uL . . . . 31198 7 4 POPS 'natural abundance' . . . . . . 0.10 . . mg/uL . . . . 31198 7 5 cholesterol 'natural abundance' . . . . . . 0.04 . . mg/uL . . . . 31198 7 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 31198 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 25 . mM 31198 1 pH 7.4 . pH 31198 1 pressure 1021 . mbar 31198 1 temperature 288 . K 31198 1 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 31198 _Sample_condition_list.ID 2 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 25 . mM 31198 2 pH 7.4 . pH 31198 2 pressure 1021 . mbar 31198 2 temperature 284 . K 31198 2 stop_ save_ save_sample_conditions_4 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_4 _Sample_condition_list.Entry_ID 31198 _Sample_condition_list.ID 3 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 25 . mM 31198 3 pH 7.4 . pH 31198 3 pressure 1021 . mbar 31198 3 temperature 303 . K 31198 3 stop_ save_ save_sample_conditions_5 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_5 _Sample_condition_list.Entry_ID 31198 _Sample_condition_list.ID 4 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 25 . mM 31198 4 pH 7.4 . pH 31198 4 pressure 1021 . mbar 31198 4 temperature 283 . K 31198 4 stop_ save_ save_sample_conditions_6 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_6 _Sample_condition_list.Entry_ID 31198 _Sample_condition_list.ID 5 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 25 . mM 31198 5 pH 7.4 . pH 31198 5 pressure 1021 . mbar 31198 5 temperature 253 . K 31198 5 stop_ save_ save_sample_conditions_7 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_7 _Sample_condition_list.Entry_ID 31198 _Sample_condition_list.ID 6 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 25 . mM 31198 6 pH 7.4 . pH 31198 6 pressure 1021 . mbar 31198 6 temperature 277 . K 31198 6 stop_ save_ save_sample_conditions_8 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_8 _Sample_condition_list.Entry_ID 31198 _Sample_condition_list.ID 7 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 25 . mM 31198 7 pH 7.4 . pH 31198 7 pressure 1021 . mbar 31198 7 temperature 288 . K 31198 7 stop_ save_ save_sample_conditions_9 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_9 _Sample_condition_list.Entry_ID 31198 _Sample_condition_list.ID 8 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 25 . mM 31198 8 pH 7.4 . pH 31198 8 pressure 1021 . mbar 31198 8 temperature 289 . K 31198 8 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31198 _Software.ID 1 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version v3 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 31198 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 31198 1 'data analysis' . 31198 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31198 _Software.ID 2 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 31198 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 31198 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31198 _Software.ID 3 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 31198 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 31198 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 31198 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE II' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 31198 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 31198 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_4 _NMR_spectrometer.Entry_ID 31198 _NMR_spectrometer.ID 4 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 31198 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE II' . 800 . . . 31198 1 2 NMR_spectrometer_2 Bruker 'AVANCE NEO' . 800 . . . 31198 1 3 NMR_spectrometer_3 Bruker 'AVANCE III' . 600 . . . 31198 1 4 NMR_spectrometer_4 Bruker 'AVANCE NEO' . 600 . . . 31198 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 31198 _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 15N-13C specCP' no . . . . . . . . . . . . 1 $sample_2 isotropic . . 7 $sample_conditions_8 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 31198 1 2 '2D 13C-13C CORD' no . . . . . . . . . . . . 1 $sample_2 isotropic . . 1 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31198 1 3 '3D NCaCx' no . . . . . . . . . . . . 1 $sample_2 isotropic . . 1 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31198 1 4 '3D NCoCx' no . . . . . . . . . . . . 1 $sample_2 isotropic . . 1 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31198 1 5 '3D CoNCa' no . . . . . . . . . . . . 1 $sample_2 isotropic . . 1 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31198 1 6 '2D hNhhC' no . . . . . . . . . . . . 2 $sample_3 isotropic . . 6 $sample_conditions_7 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31198 1 7 CODEX no . . . . . . . . . . . . 5 $sample_6 isotropic . . 5 $sample_conditions_6 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 31198 1 8 '2D HETCOR' no . . . . . . . . . . . . 6 $sample_7 isotropic . . 8 $sample_conditions_9 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 31198 1 9 '2D NC resolved NH DIPSHIFT' no . . . . . . . . . . . . 3 $sample_4 isotropic . . 3 $sample_conditions_4 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 31198 1 10 '2D CC CORD 300 ms' no . . . . . . . . . . . . 2 $sample_3 isotropic . . 2 $sample_conditions_3 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31198 1 11 '3D CCC' no . . . . . . . . . . . . 1 $sample_2 isotropic . . 7 $sample_conditions_8 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 31198 1 12 '2D hNhhC' no . . . . . . . . . . . . 7 $sample_8 isotropic . . 6 $sample_conditions_7 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 31198 1 13 '2D CC CORD 300 ms' no . . . . . . . . . . . . 4 $sample_5 isotropic . . 2 $sample_conditions_3 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31198 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 31198 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 adamantane 'methylene carbons' . . . . ppm 38.48 external direct 1 . . . . . 31198 1 N 15 'N-acetyl-valine (NAV)' nitrogen . . . . ppm 122 external direct 1 . . . . . 31198 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 31198 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 15N-13C specCP' . . . 31198 1 2 '2D 13C-13C CORD' . . . 31198 1 3 '3D NCaCx' . . . 31198 1 4 '3D NCoCx' . . . 31198 1 5 '3D CoNCa' . . . 31198 1 6 '2D hNhhC' . . . 31198 1 7 CODEX . . . 31198 1 8 '2D HETCOR' . . . 31198 1 9 '2D NC resolved NH DIPSHIFT' . . . 31198 1 10 '2D CC CORD 300 ms' . . . 31198 1 11 '3D CCC' . . . 31198 1 12 '2D hNhhC' . . . 31198 1 13 '2D CC CORD 300 ms' . . . 31198 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 PRO CA C 13 60.652 0.079 . 1 . . . . A 3 PRO CA . 31198 1 2 . 1 . 1 3 3 PRO CB C 13 29.176 0.215 . 1 . . . . A 3 PRO CB . 31198 1 3 . 1 . 1 3 3 PRO CG C 13 25.090 0.157 . 1 . . . . A 3 PRO CG . 31198 1 4 . 1 . 1 3 3 PRO CD C 13 52.173 0.013 . 1 . . . . A 3 PRO CD . 31198 1 5 . 1 . 1 7 7 GLU C C 13 175.35 0.021 . 1 . . . . A 7 GLU C . 31198 1 6 . 1 . 1 7 7 GLU CA C 13 53.495 0.110 . 1 . . . . A 7 GLU CA . 31198 1 7 . 1 . 1 7 7 GLU CB C 13 28.632 0.231 . 1 . . . . A 7 GLU CB . 31198 1 8 . 1 . 1 7 7 GLU CG C 13 35.717 0.737 . 1 . . . . A 7 GLU CG . 31198 1 9 . 1 . 1 7 7 GLU CD C 13 177.89 0.121 . 1 . . . . A 7 GLU CD . 31198 1 10 . 1 . 1 7 7 GLU N N 15 125.52 0.097 . 1 . . . . A 7 GLU N . 31198 1 11 . 1 . 1 8 8 ARG C C 13 176.37 0.029 . 1 . . . . A 8 ARG C . 31198 1 12 . 1 . 1 8 8 ARG CA C 13 56.112 0.115 . 1 . . . . A 8 ARG CA . 31198 1 13 . 1 . 1 8 8 ARG CB C 13 29.077 0.248 . 1 . . . . A 8 ARG CB . 31198 1 14 . 1 . 1 8 8 ARG CG C 13 24.793 0.277 . 1 . . . . A 8 ARG CG . 31198 1 15 . 1 . 1 8 8 ARG CD C 13 39.539 0.087 . 1 . . . . A 8 ARG CD . 31198 1 16 . 1 . 1 8 8 ARG CZ C 13 173.11 0.034 . 1 . . . . A 8 ARG CZ . 31198 1 17 . 1 . 1 8 8 ARG N N 15 119.91 0.108 . 1 . . . . A 8 ARG N . 31198 1 18 . 1 . 1 9 9 ILE C C 13 174.87 0.098 . 1 . . . . A 9 ILE C . 31198 1 19 . 1 . 1 9 9 ILE CA C 13 59.398 0.162 . 1 . . . . A 9 ILE CA . 31198 1 20 . 1 . 1 9 9 ILE CB C 13 36.485 0.081 . 1 . . . . A 9 ILE CB . 31198 1 21 . 1 . 1 9 9 ILE CG1 C 13 28.046 0.179 . 1 . . . . A 9 ILE CG1 . 31198 1 22 . 1 . 1 9 9 ILE CG2 C 13 16.005 0.140 . 1 . . . . A 9 ILE CG2 . 31198 1 23 . 1 . 1 9 9 ILE CD1 C 13 12.286 0.148 . 1 . . . . A 9 ILE CD1 . 31198 1 24 . 1 . 1 9 9 ILE N N 15 117.97 0.155 . 1 . . . . A 9 ILE N . 31198 1 25 . 1 . 1 10 10 GLY C C 13 172.79 0.292 . 1 . . . . A 10 GLY C . 31198 1 26 . 1 . 1 10 10 GLY CA C 13 45.592 0.080 . 1 . . . . A 10 GLY CA . 31198 1 27 . 1 . 1 10 10 GLY N N 15 107.51 0.035 . 1 . . . . A 10 GLY N . 31198 1 28 . 1 . 1 11 11 LEU C C 13 175.88 0.2 . 1 . . . . A 11 LEU C . 31198 1 29 . 1 . 1 11 11 LEU CA C 13 55.997 0.133 . 1 . . . . A 11 LEU CA . 31198 1 30 . 1 . 1 11 11 LEU CB C 13 40.378 0.066 . 1 . . . . A 11 LEU CB . 31198 1 31 . 1 . 1 11 11 LEU CG C 13 24.255 0.106 . 1 . . . . A 11 LEU CG . 31198 1 32 . 1 . 1 11 11 LEU CD1 C 13 21.973 0.103 . 1 . . . . A 11 LEU CD1 . 31198 1 33 . 1 . 1 11 11 LEU CD2 C 13 20.281 0.106 . 1 . . . . A 11 LEU CD2 . 31198 1 34 . 1 . 1 11 11 LEU N N 15 120.16 0.107 . 1 . . . . A 11 LEU N . 31198 1 35 . 1 . 1 13 13 ILE C C 13 175.87 0.034 . 1 . . . . A 13 ILE C . 31198 1 36 . 1 . 1 13 13 ILE CA C 13 60.527 0.099 . 1 . . . . A 13 ILE CA . 31198 1 37 . 1 . 1 13 13 ILE CB C 13 36.785 0.147 . 1 . . . . A 13 ILE CB . 31198 1 38 . 1 . 1 13 13 ILE CG1 C 13 28.388 0.063 . 1 . . . . A 13 ILE CG1 . 31198 1 39 . 1 . 1 13 13 ILE CG2 C 13 16.111 0.171 . 1 . . . . A 13 ILE CG2 . 31198 1 40 . 1 . 1 13 13 ILE CD1 C 13 12.224 0.117 . 1 . . . . A 13 ILE CD1 . 31198 1 41 . 1 . 1 13 13 ILE N N 15 117.78 0.161 . 1 . . . . A 13 ILE N . 31198 1 42 . 1 . 1 14 14 VAL C C 13 175.09 0.039 . 1 . . . . A 14 VAL C . 31198 1 43 . 1 . 1 14 14 VAL CA C 13 62.599 0.130 . 1 . . . . A 14 VAL CA . 31198 1 44 . 1 . 1 14 14 VAL CB C 13 28.685 0.075 . 1 . . . . A 14 VAL CB . 31198 1 45 . 1 . 1 14 14 VAL CG1 C 13 20.617 0.101 . 1 . . . . A 14 VAL CG1 . 31198 1 46 . 1 . 1 14 14 VAL CG2 C 13 21.744 0.072 . 1 . . . . A 14 VAL CG2 . 31198 1 47 . 1 . 1 14 14 VAL N N 15 120.14 0.075 . 1 . . . . A 14 VAL N . 31198 1 48 . 1 . 1 15 15 ASN C C 13 175.84 0.001 . 1 . . . . A 15 ASN C . 31198 1 49 . 1 . 1 15 15 ASN CA C 13 53.678 0.432 . 1 . . . . A 15 ASN CA . 31198 1 50 . 1 . 1 15 15 ASN CB C 13 36.202 0.385 . 1 . . . . A 15 ASN CB . 31198 1 51 . 1 . 1 15 15 ASN CG C 13 169.61 0.124 . 1 . . . . A 15 ASN CG . 31198 1 52 . 1 . 1 15 15 ASN N N 15 119.10 0.031 . 1 . . . . A 15 ASN N . 31198 1 53 . 1 . 1 16 16 PHE C C 13 175.99 0.027 . 1 . . . . A 16 PHE C . 31198 1 54 . 1 . 1 16 16 PHE CA C 13 60.048 0.156 . 1 . . . . A 16 PHE CA . 31198 1 55 . 1 . 1 16 16 PHE CB C 13 36.601 0.126 . 1 . . . . A 16 PHE CB . 31198 1 56 . 1 . 1 16 16 PHE CG C 13 137.89 0.042 . 1 . . . . A 16 PHE CG . 31198 1 57 . 1 . 1 16 16 PHE CD1 C 13 128.94 0.151 . 3 . . . . A 16 PHE CD1 . 31198 1 58 . 1 . 1 16 16 PHE CZ C 13 127.02 0.035 . 1 . . . . A 16 PHE CZ . 31198 1 59 . 1 . 1 16 16 PHE N N 15 122.07 0.103 . 1 . . . . A 16 PHE N . 31198 1 60 . 1 . 1 17 17 PHE C C 13 174.01 0.032 . 1 . . . . A 17 PHE C . 31198 1 61 . 1 . 1 17 17 PHE CA C 13 58.504 0.135 . 1 . . . . A 17 PHE CA . 31198 1 62 . 1 . 1 17 17 PHE CB C 13 36.530 0.131 . 1 . . . . A 17 PHE CB . 31198 1 63 . 1 . 1 17 17 PHE CG C 13 137.16 0.020 . 1 . . . . A 17 PHE CG . 31198 1 64 . 1 . 1 17 17 PHE CD1 C 13 128.97 0.134 . 3 . . . . A 17 PHE CD1 . 31198 1 65 . 1 . 1 17 17 PHE CZ C 13 126.19 0.189 . 1 . . . . A 17 PHE CZ . 31198 1 66 . 1 . 1 17 17 PHE N N 15 121.22 0.056 . 1 . . . . A 17 PHE N . 31198 1 67 . 1 . 1 18 18 ILE C C 13 175.41 0.027 . 1 . . . . A 18 ILE C . 31198 1 68 . 1 . 1 18 18 ILE CA C 13 65.309 0.123 . 1 . . . . A 18 ILE CA . 31198 1 69 . 1 . 1 18 18 ILE CB C 13 36.371 0.060 . 1 . . . . A 18 ILE CB . 31198 1 70 . 1 . 1 18 18 ILE CG1 C 13 28.315 0.076 . 1 . . . . A 18 ILE CG1 . 31198 1 71 . 1 . 1 18 18 ILE CG2 C 13 16.113 0.158 . 1 . . . . A 18 ILE CG2 . 31198 1 72 . 1 . 1 18 18 ILE CD1 C 13 12.174 0.055 . 1 . . . . A 18 ILE CD1 . 31198 1 73 . 1 . 1 18 18 ILE N N 15 117.97 0.087 . 1 . . . . A 18 ILE N . 31198 1 74 . 1 . 1 19 19 PHE C C 13 174.46 0.076 . 1 . . . . A 19 PHE C . 31198 1 75 . 1 . 1 19 19 PHE CA C 13 60.035 0.107 . 1 . . . . A 19 PHE CA . 31198 1 76 . 1 . 1 19 19 PHE CB C 13 36.556 0.120 . 1 . . . . A 19 PHE CB . 31198 1 77 . 1 . 1 19 19 PHE CG C 13 136.34 0.274 . 1 . . . . A 19 PHE CG . 31198 1 78 . 1 . 1 19 19 PHE CD1 C 13 129.02 0.140 . 3 . . . . A 19 PHE CD1 . 31198 1 79 . 1 . 1 19 19 PHE CZ C 13 126.13 0.043 . 1 . . . . A 19 PHE CZ . 31198 1 80 . 1 . 1 19 19 PHE N N 15 117.98 0.067 . 1 . . . . A 19 PHE N . 31198 1 81 . 1 . 1 20 20 THR C C 13 175.13 0.020 . 1 . . . . A 20 THR C . 31198 1 82 . 1 . 1 20 20 THR CA C 13 64.539 0.107 . 1 . . . . A 20 THR CA . 31198 1 83 . 1 . 1 20 20 THR CB C 13 60.429 0.094 . 1 . . . . A 20 THR CB . 31198 1 84 . 1 . 1 20 20 THR CG2 C 13 15.990 0.093 . 1 . . . . A 20 THR CG2 . 31198 1 85 . 1 . 1 20 20 THR N N 15 117.97 0.048 . 1 . . . . A 20 THR N . 31198 1 86 . 1 . 1 21 21 VAL C C 13 175.69 0.009 . 1 . . . . A 21 VAL C . 31198 1 87 . 1 . 1 21 21 VAL CA C 13 65.515 0.076 . 1 . . . . A 21 VAL CA . 31198 1 88 . 1 . 1 21 21 VAL CB C 13 28.972 0.058 . 1 . . . . A 21 VAL CB . 31198 1 89 . 1 . 1 21 21 VAL CG1 C 13 21.010 0.416 . 2 . . . . A 21 VAL CG1 . 31198 1 90 . 1 . 1 21 21 VAL N N 15 118.98 0.086 . 1 . . . . A 21 VAL N . 31198 1 91 . 1 . 1 22 22 VAL C C 13 178.03 0.026 . 1 . . . . A 22 VAL C . 31198 1 92 . 1 . 1 22 22 VAL CA C 13 65.426 0.083 . 1 . . . . A 22 VAL CA . 31198 1 93 . 1 . 1 22 22 VAL CB C 13 28.849 0.111 . 1 . . . . A 22 VAL CB . 31198 1 94 . 1 . 1 22 22 VAL CG1 C 13 20.431 0.056 . 2 . . . . A 22 VAL CG1 . 31198 1 95 . 1 . 1 22 22 VAL N N 15 121.40 0.116 . 1 . . . . A 22 VAL N . 31198 1 96 . 1 . 1 23 23 SER C C 13 172.95 0.174 . 1 . . . . A 23 SER C . 31198 1 97 . 1 . 1 23 23 SER CA C 13 62.328 0.073 . 1 . . . . A 23 SER CA . 31198 1 98 . 1 . 1 23 23 SER CB C 13 60.619 0.064 . 1 . . . . A 23 SER CB . 31198 1 99 . 1 . 1 23 23 SER N N 15 119.93 0.152 . 1 . . . . A 23 SER N . 31198 1 100 . 1 . 1 24 24 ALA C C 13 177.75 0.2 . 1 . . . . A 24 ALA C . 31198 1 101 . 1 . 1 24 24 ALA CA C 13 53.515 0.412 . 1 . . . . A 24 ALA CA . 31198 1 102 . 1 . 1 24 24 ALA CB C 13 16.431 0.116 . 1 . . . . A 24 ALA CB . 31198 1 103 . 1 . 1 24 24 ALA N N 15 125.45 0.054 . 1 . . . . A 24 ALA N . 31198 1 104 . 1 . 1 25 25 ILE C C 13 175.41 0.2 . 1 . . . . A 25 ILE C . 31198 1 105 . 1 . 1 25 25 ILE CA C 13 64.521 0.040 . 1 . . . . A 25 ILE CA . 31198 1 106 . 1 . 1 25 25 ILE CB C 13 36.417 0.058 . 1 . . . . A 25 ILE CB . 31198 1 107 . 1 . 1 25 25 ILE CG1 C 13 28.405 0.128 . 1 . . . . A 25 ILE CG1 . 31198 1 108 . 1 . 1 25 25 ILE CG2 C 13 14.784 0.108 . 1 . . . . A 25 ILE CG2 . 31198 1 109 . 1 . 1 25 25 ILE CD1 C 13 12.243 0.115 . 1 . . . . A 25 ILE CD1 . 31198 1 110 . 1 . 1 25 25 ILE N N 15 117.57 0.054 . 1 . . . . A 25 ILE N . 31198 1 111 . 1 . 1 26 26 THR C C 13 175.94 0.2 . 1 . . . . A 26 THR C . 31198 1 112 . 1 . 1 26 26 THR CA C 13 60.596 0.099 . 1 . . . . A 26 THR CA . 31198 1 113 . 1 . 1 26 26 THR CB C 13 64.490 0.155 . 1 . . . . A 26 THR CB . 31198 1 114 . 1 . 1 26 26 THR CG2 C 13 21.837 0.080 . 1 . . . . A 26 THR CG2 . 31198 1 115 . 1 . 1 26 26 THR N N 15 114.75 0.079 . 1 . . . . A 26 THR N . 31198 1 116 . 1 . 1 27 27 LEU C C 13 176.62 0.656 . 1 . . . . A 27 LEU C . 31198 1 117 . 1 . 1 27 27 LEU CA C 13 56.220 0.108 . 1 . . . . A 27 LEU CA . 31198 1 118 . 1 . 1 27 27 LEU CB C 13 39.462 0.289 . 1 . . . . A 27 LEU CB . 31198 1 119 . 1 . 1 27 27 LEU CG C 13 22.895 0.094 . 1 . . . . A 27 LEU CG . 31198 1 120 . 1 . 1 27 27 LEU N N 15 123.18 0.218 . 1 . . . . A 27 LEU N . 31198 1 121 . 1 . 1 28 28 LEU C C 13 176.42 0.2 . 1 . . . . A 28 LEU C . 31198 1 122 . 1 . 1 28 28 LEU CA C 13 56.047 0.102 . 1 . . . . A 28 LEU CA . 31198 1 123 . 1 . 1 28 28 LEU CB C 13 39.485 0.103 . 1 . . . . A 28 LEU CB . 31198 1 124 . 1 . 1 28 28 LEU CG C 13 24.418 0.104 . 1 . . . . A 28 LEU CG . 31198 1 125 . 1 . 1 28 28 LEU CD1 C 13 21.557 0.106 . 2 . . . . A 28 LEU CD1 . 31198 1 126 . 1 . 1 28 28 LEU N N 15 120.25 0.038 . 1 . . . . A 28 LEU N . 31198 1 127 . 1 . 1 29 29 VAL C C 13 177.46 0.032 . 1 . . . . A 29 VAL C . 31198 1 128 . 1 . 1 29 29 VAL CA C 13 65.534 0.091 . 1 . . . . A 29 VAL CA . 31198 1 129 . 1 . 1 29 29 VAL CB C 13 28.711 0.060 . 1 . . . . A 29 VAL CB . 31198 1 130 . 1 . 1 29 29 VAL CG1 C 13 20.882 0.272 . 2 . . . . A 29 VAL CG1 . 31198 1 131 . 1 . 1 29 29 VAL N N 15 120.22 0.092 . 1 . . . . A 29 VAL N . 31198 1 132 . 1 . 1 30 30 SER C C 13 178.12 0.051 . 1 . . . . A 30 SER C . 31198 1 133 . 1 . 1 30 30 SER CA C 13 62.419 0.076 . 1 . . . . A 30 SER CA . 31198 1 134 . 1 . 1 30 30 SER CB C 13 64.649 0.742 . 1 . . . . A 30 SER CB . 31198 1 135 . 1 . 1 30 30 SER N N 15 120.24 0.063 . 1 . . . . A 30 SER N . 31198 1 136 . 1 . 1 31 31 MET C C 13 175.25 0.014 . 1 . . . . A 31 MET C . 31198 1 137 . 1 . 1 31 31 MET CA C 13 56.298 0.129 . 1 . . . . A 31 MET CA . 31198 1 138 . 1 . 1 31 31 MET CB C 13 28.708 0.047 . 1 . . . . A 31 MET CB . 31198 1 139 . 1 . 1 31 31 MET CE C 13 16.165 0.078 . 1 . . . . A 31 MET CE . 31198 1 140 . 1 . 1 31 31 MET N N 15 119.13 0.123 . 1 . . . . A 31 MET N . 31198 1 141 . 1 . 1 32 32 ALA C C 13 175.88 0.023 . 1 . . . . A 32 ALA C . 31198 1 142 . 1 . 1 32 32 ALA CA C 13 52.700 0.062 . 1 . . . . A 32 ALA CA . 31198 1 143 . 1 . 1 32 32 ALA CB C 13 15.752 0.080 . 1 . . . . A 32 ALA CB . 31198 1 144 . 1 . 1 32 32 ALA N N 15 123.62 0.162 . 1 . . . . A 32 ALA N . 31198 1 145 . 1 . 1 33 33 PHE C C 13 174.80 0.037 . 1 . . . . A 33 PHE C . 31198 1 146 . 1 . 1 33 33 PHE CA C 13 58.981 0.071 . 1 . . . . A 33 PHE CA . 31198 1 147 . 1 . 1 33 33 PHE CB C 13 36.989 0.083 . 1 . . . . A 33 PHE CB . 31198 1 148 . 1 . 1 33 33 PHE CG C 13 135.92 0.142 . 1 . . . . A 33 PHE CG . 31198 1 149 . 1 . 1 33 33 PHE CD1 C 13 128.98 0.053 . 3 . . . . A 33 PHE CD1 . 31198 1 150 . 1 . 1 33 33 PHE CE1 C 13 128.04 0.057 . 3 . . . . A 33 PHE CE1 . 31198 1 151 . 1 . 1 33 33 PHE N N 15 118.49 0.080 . 1 . . . . A 33 PHE N . 31198 1 152 . 1 . 1 34 34 LEU C C 13 175.59 0.2 . 1 . . . . A 34 LEU C . 31198 1 153 . 1 . 1 34 34 LEU CA C 13 56.226 0.064 . 1 . . . . A 34 LEU CA . 31198 1 154 . 1 . 1 34 34 LEU CB C 13 36.375 0.093 . 1 . . . . A 34 LEU CB . 31198 1 155 . 1 . 1 34 34 LEU CG C 13 28.803 0.094 . 1 . . . . A 34 LEU CG . 31198 1 156 . 1 . 1 34 34 LEU CD1 C 13 20.893 0.190 . 2 . . . . A 34 LEU CD1 . 31198 1 157 . 1 . 1 34 34 LEU N N 15 120.26 0.154 . 1 . . . . A 34 LEU N . 31198 1 158 . 1 . 1 35 35 THR C C 13 175.96 0.008 . 1 . . . . A 35 THR C . 31198 1 159 . 1 . 1 35 35 THR CA C 13 64.150 0.070 . 1 . . . . A 35 THR CA . 31198 1 160 . 1 . 1 35 35 THR CB C 13 66.881 0.112 . 1 . . . . A 35 THR CB . 31198 1 161 . 1 . 1 35 35 THR CG2 C 13 20.525 0.073 . 1 . . . . A 35 THR CG2 . 31198 1 162 . 1 . 1 35 35 THR N N 15 113.53 0.112 . 1 . . . . A 35 THR N . 31198 1 163 . 1 . 1 36 36 ALA C C 13 175.42 0.2 . 1 . . . . A 36 ALA C . 31198 1 164 . 1 . 1 36 36 ALA CA C 13 51.280 0.029 . 1 . . . . A 36 ALA CA . 31198 1 165 . 1 . 1 36 36 ALA CB C 13 17.516 0.038 . 1 . . . . A 36 ALA CB . 31198 1 166 . 1 . 1 36 36 ALA N N 15 122.45 0.258 . 1 . . . . A 36 ALA N . 31198 1 167 . 1 . 1 37 37 THR CA C 13 66.287 0.084 . 1 . . . . A 37 THR CA . 31198 1 168 . 1 . 1 37 37 THR CB C 13 64.556 0.037 . 1 . . . . A 37 THR CB . 31198 1 169 . 1 . 1 37 37 THR CG2 C 13 19.584 0.089 . 1 . . . . A 37 THR CG2 . 31198 1 170 . 1 . 1 37 37 THR N N 15 116.43 0.070 . 1 . . . . A 37 THR N . 31198 1 stop_ save_