data_30931 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30931 _Entry.Title ; Membrane bound structure of HR1 domain of SARS-CoV-2 spike protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-06-28 _Entry.Accession_date 2021-06-28 _Entry.Last_release_date 2021-07-26 _Entry.Original_release_date 2021-07-26 _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 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 S. Chiliveri S. C. . . 30931 2 A. Bax A. . . . 30931 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Heptad repeat' . 30931 SARS-Cov-2 . 30931 'VIRAL PROTEIN' . 30931 bicelles . 30931 'lipid-water interface' . 30931 'residual dipolar couplings' . 30931 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30931 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 106 30931 '15N chemical shifts' 53 30931 '1H chemical shifts' 53 30931 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 . . 2021-10-13 . original BMRB . 30931 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7R95 'BMRB Entry Tracking System' 30931 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30931 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34623907 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Transient lipid-bound states of spike protein heptad repeats provide insights into SARS-CoV-2 membrane fusion ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Adv.' _Citation.Journal_name_full 'Science advances' _Citation.Journal_volume 7 _Citation.Journal_issue 41 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2375-2548 _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 eabk2226 _Citation.Page_last eabk2226 _Citation.Year 2021 _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 'Sai Chaitanya' Chiliveri S. C. . . 30931 1 2 John Louis J. M. . . 30931 1 3 Rodolfo Ghirlando R. . . . 30931 1 4 Ad Bax A. . . . 30931 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30931 _Assembly.ID 1 _Assembly.Name 'Spike protein S2' _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 . . . . . . 30931 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30931 _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 _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSWNQKLIANQFNSAIGKIQ DSLSSTASALGKLQDVVNQN AQALNTLVKQSGLVPR ; _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 56 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment 'Heptad repeat 1 domain, residues 919-965' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5928.648 _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 . GLY . 30931 1 2 . SER . 30931 1 3 . TRP . 30931 1 4 . ASN . 30931 1 5 . GLN . 30931 1 6 . LYS . 30931 1 7 . LEU . 30931 1 8 . ILE . 30931 1 9 . ALA . 30931 1 10 . ASN . 30931 1 11 . GLN . 30931 1 12 . PHE . 30931 1 13 . ASN . 30931 1 14 . SER . 30931 1 15 . ALA . 30931 1 16 . ILE . 30931 1 17 . GLY . 30931 1 18 . LYS . 30931 1 19 . ILE . 30931 1 20 . GLN . 30931 1 21 . ASP . 30931 1 22 . SER . 30931 1 23 . LEU . 30931 1 24 . SER . 30931 1 25 . SER . 30931 1 26 . THR . 30931 1 27 . ALA . 30931 1 28 . SER . 30931 1 29 . ALA . 30931 1 30 . LEU . 30931 1 31 . GLY . 30931 1 32 . LYS . 30931 1 33 . LEU . 30931 1 34 . GLN . 30931 1 35 . ASP . 30931 1 36 . VAL . 30931 1 37 . VAL . 30931 1 38 . ASN . 30931 1 39 . GLN . 30931 1 40 . ASN . 30931 1 41 . ALA . 30931 1 42 . GLN . 30931 1 43 . ALA . 30931 1 44 . LEU . 30931 1 45 . ASN . 30931 1 46 . THR . 30931 1 47 . LEU . 30931 1 48 . VAL . 30931 1 49 . LYS . 30931 1 50 . GLN . 30931 1 51 . SER . 30931 1 52 . GLY . 30931 1 53 . LEU . 30931 1 54 . VAL . 30931 1 55 . PRO . 30931 1 56 . ARG . 30931 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 30931 1 . SER 2 2 30931 1 . TRP 3 3 30931 1 . ASN 4 4 30931 1 . GLN 5 5 30931 1 . LYS 6 6 30931 1 . LEU 7 7 30931 1 . ILE 8 8 30931 1 . ALA 9 9 30931 1 . ASN 10 10 30931 1 . GLN 11 11 30931 1 . PHE 12 12 30931 1 . ASN 13 13 30931 1 . SER 14 14 30931 1 . ALA 15 15 30931 1 . ILE 16 16 30931 1 . GLY 17 17 30931 1 . LYS 18 18 30931 1 . ILE 19 19 30931 1 . GLN 20 20 30931 1 . ASP 21 21 30931 1 . SER 22 22 30931 1 . LEU 23 23 30931 1 . SER 24 24 30931 1 . SER 25 25 30931 1 . THR 26 26 30931 1 . ALA 27 27 30931 1 . SER 28 28 30931 1 . ALA 29 29 30931 1 . LEU 30 30 30931 1 . GLY 31 31 30931 1 . LYS 32 32 30931 1 . LEU 33 33 30931 1 . GLN 34 34 30931 1 . ASP 35 35 30931 1 . VAL 36 36 30931 1 . VAL 37 37 30931 1 . ASN 38 38 30931 1 . GLN 39 39 30931 1 . ASN 40 40 30931 1 . ALA 41 41 30931 1 . GLN 42 42 30931 1 . ALA 43 43 30931 1 . LEU 44 44 30931 1 . ASN 45 45 30931 1 . THR 46 46 30931 1 . LEU 47 47 30931 1 . VAL 48 48 30931 1 . LYS 49 49 30931 1 . GLN 50 50 30931 1 . SER 51 51 30931 1 . GLY 52 52 30931 1 . LEU 53 53 30931 1 . VAL 54 54 30931 1 . PRO 55 55 30931 1 . ARG 56 56 30931 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 30931 _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 . 'Severe acute respiratory syndrome coronavirus 2' '2019-nCoV, SARS-CoV-2' . . Viruses . Betacoronavirus HCoV-SARS SARS-CoV-2 . . . . . . . . . . 'S, 2' . 30931 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 30931 _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 . . BL21(DE3) . . . . . . . . . 30931 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30931 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.4 mM [U-13C; U-15N; U-2H] SARS-CoV-2 spike protein HR1 domain, 20 mM sodium phosphate buffer, 30 mM NaCl, 150 mM DMPC/DHPC, 97% H2O/3% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '97% H2O/3% 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 'SARS-CoV-2 spike protein HR1 domain' '[U-13C; U-15N; U-2H]' . . 1 $entity_1 . . 0.4 . . mM . . . . 30931 1 2 'sodium phosphate buffer' 'natural abundance' . . . . . . 20 . . mM . . . . 30931 1 3 NaCl 'natural abundance' . . . . . . 30 . . mM . . . . 30931 1 4 DMPC/DHPC 'natural abundance' . . . . . . 150 . . mM . . . . 30931 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30931 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.3 mM 15N, 2H SARS-CoV-2 spike protein HR1 domain, 20 mM sodium phosphate buffer, 30 mM NaCl, 150 mM DMPC/DHPC, 97% H2O/3% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '97% H2O/3% 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 'SARS-CoV-2 spike protein HR1 domain' '[U-15N; U-2H]' . . 1 $entity_1 . . 0.3 . . mM . . . . 30931 2 2 'sodium phosphate buffer' 'natural abundance' . . . . . . 20 . . mM . . . . 30931 2 3 NaCl 'natural abundance' . . . . . . 30 . . mM . . . . 30931 2 4 DMPC/DHPC 'natural abundance' . . . . . . 150 . . mM . . . . 30931 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 30931 _Sample.ID 3 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.1 mM 15N, 2H SARS-CoV-2 spike protein HR1 domain, 20 mM sodium phosphate buffer, 30 mM NaCl, 100 mM DMPC/DHPC, 97% H2O/3% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '97% H2O/3% 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 'SARS-CoV-2 spike protein HR1 domain' '[U-15N; U-2H]' . . 1 $entity_1 . . 0.1 . . mM . . . . 30931 3 2 'sodium phosphate buffer' 'natural abundance' . . . . . . 20 . . mM . . . . 30931 3 3 NaCl 'natural abundance' . . . . . . 30 . . mM . . . . 30931 3 4 DMPC/DHPC 'natural abundance' . . . . . . 100 . . mM . . . . 30931 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 30931 _Sample.ID 4 _Sample.Name . _Sample.Type 'gel solid' _Sample.Sub_type . _Sample.Details '0.15 mM 15N, 2H SARS-CoV-2 spike protein HR1 domain, 20 mM sodium phosphate buffer, 30 mM NaCl, 120 mM DMPC/DHPC, 97% H2O/3% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '97% H2O/3% 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 'SARS-CoV-2 spike protein HR1 domain' '[U-15N; U-2H]' . . 1 $entity_1 . . 0.15 . . mM . . . . 30931 4 2 'sodium phosphate buffer' 'natural abundance' . . . . . . 20 . . mM . . . . 30931 4 3 NaCl 'natural abundance' . . . . . . 30 . . mM . . . . 30931 4 4 DMPC/DHPC 'natural abundance' . . . . . . 120 . . mM . . . . 30931 4 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 30931 _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' 50 . mM 30931 1 pH 6 . pH 30931 1 pressure 1 . bar 30931 1 temperature 308 . K 30931 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 30931 _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' 50 . mM 30931 2 pH 6 . pH 30931 2 pressure 1 . bar 30931 2 temperature 308 . K 30931 2 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 30931 _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' 50 . mM 30931 3 pH 7 . pH 30931 3 pressure 1 . bar 30931 3 temperature 303 . K 30931 3 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30931 _Software.ID 1 _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' . . 30931 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 30931 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30931 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30931 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 30931 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30931 _Software.ID 3 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30931 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30931 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30931 _Software.ID 4 _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' . . 30931 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30931 4 'structure calculation' . 30931 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 30931 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _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 30931 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _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 30931 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_4 _NMR_spectrometer.Entry_ID 30931 _NMR_spectrometer.ID 4 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE II' _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 30931 _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 III' . 700 . . . 30931 1 2 NMR_spectrometer_2 Bruker 'AVANCE III' . 800 . . . 30931 1 3 NMR_spectrometer_3 Bruker 'AVANCE NEO' . 900 . . . 30931 1 4 NMR_spectrometer_4 Bruker 'AVANCE II' . 600 . . . 30931 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 30931 _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 TROSY-HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30931 1 2 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30931 1 3 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30931 1 4 '3D NOESY-TROSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 30931 1 5 '2D T1' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 30931 1 6 '2D T1rho' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 30931 1 7 '2D Het NOE' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 30931 1 8 'Hydrogen Exchange' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 30931 1 9 '1H-15N 2D ARTSY' no . . . . . . . . . . . . 4 $sample_4 anisotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 30931 1 10 '1H-15N E.COSY-TROSY' no . . . . . . . . . . . . 4 $sample_4 anisotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 30931 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 30931 _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 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.251449530 . . . . . 30931 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30931 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 30931 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 30931 _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_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D TROSY-HSQC' . . . 30931 1 2 '3D HNCO' . . . 30931 1 3 '3D HNCA' . . . 30931 1 4 '3D NOESY-TROSY' . . . 30931 1 5 '2D T1' . . . 30931 1 6 '2D T1rho' . . . 30931 1 7 '2D Het NOE' . . . 30931 1 8 'Hydrogen Exchange' . . . 30931 1 9 '1H-15N 2D ARTSY' . . . 30931 1 10 '1H-15N E.COSY-TROSY' . . . 30931 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 SER C C 13 174.380 . . . . . . . A 2 SER C . 30931 1 2 . 1 . 1 3 3 TRP H H 1 8.408 . . . . . . . A 3 TRP H . 30931 1 3 . 1 . 1 3 3 TRP C C 13 175.480 . . . . . . . A 3 TRP C . 30931 1 4 . 1 . 1 3 3 TRP CA C 13 57.39 . . . . . . . A 3 TRP CA . 30931 1 5 . 1 . 1 3 3 TRP N N 15 122.176 . . . . . . . A 3 TRP N . 30931 1 6 . 1 . 1 4 4 ASN H H 1 8.041 . . . . . . . A 4 ASN H . 30931 1 7 . 1 . 1 4 4 ASN C C 13 175.210 . . . . . . . A 4 ASN C . 30931 1 8 . 1 . 1 4 4 ASN CA C 13 52.98 . . . . . . . A 4 ASN CA . 30931 1 9 . 1 . 1 4 4 ASN N N 15 119.402 . . . . . . . A 4 ASN N . 30931 1 10 . 1 . 1 5 5 GLN H H 1 8.499 . . . . . . . A 5 GLN H . 30931 1 11 . 1 . 1 5 5 GLN C C 13 176.910 . . . . . . . A 5 GLN C . 30931 1 12 . 1 . 1 5 5 GLN CA C 13 58.64 . . . . . . . A 5 GLN CA . 30931 1 13 . 1 . 1 5 5 GLN N N 15 121.558 . . . . . . . A 5 GLN N . 30931 1 14 . 1 . 1 6 6 LYS H H 1 8.107 . . . . . . . A 6 LYS H . 30931 1 15 . 1 . 1 6 6 LYS C C 13 178.010 . . . . . . . A 6 LYS C . 30931 1 16 . 1 . 1 6 6 LYS CA C 13 58.48 . . . . . . . A 6 LYS CA . 30931 1 17 . 1 . 1 6 6 LYS N N 15 119.327 . . . . . . . A 6 LYS N . 30931 1 18 . 1 . 1 7 7 LEU H H 1 7.720 . . . . . . . A 7 LEU H . 30931 1 19 . 1 . 1 7 7 LEU C C 13 178.860 . . . . . . . A 7 LEU C . 30931 1 20 . 1 . 1 7 7 LEU CA C 13 57.16 . . . . . . . A 7 LEU CA . 30931 1 21 . 1 . 1 7 7 LEU N N 15 119.815 . . . . . . . A 7 LEU N . 30931 1 22 . 1 . 1 8 8 ILE H H 1 7.846 . . . . . . . A 8 ILE H . 30931 1 23 . 1 . 1 8 8 ILE C C 13 177.260 . . . . . . . A 8 ILE C . 30931 1 24 . 1 . 1 8 8 ILE CA C 13 63.53 . . . . . . . A 8 ILE CA . 30931 1 25 . 1 . 1 8 8 ILE N N 15 118.483 . . . . . . . A 8 ILE N . 30931 1 26 . 1 . 1 9 9 ALA H H 1 8.268 . . . . . . . A 9 ALA H . 30931 1 27 . 1 . 1 9 9 ALA C C 13 179.270 . . . . . . . A 9 ALA C . 30931 1 28 . 1 . 1 9 9 ALA CA C 13 55.04 . . . . . . . A 9 ALA CA . 30931 1 29 . 1 . 1 9 9 ALA N N 15 122.932 . . . . . . . A 9 ALA N . 30931 1 30 . 1 . 1 10 10 ASN H H 1 8.208 . . . . . . . A 10 ASN H . 30931 1 31 . 1 . 1 10 10 ASN C C 13 177.850 . . . . . . . A 10 ASN C . 30931 1 32 . 1 . 1 10 10 ASN CA C 13 55.69 . . . . . . . A 10 ASN CA . 30931 1 33 . 1 . 1 10 10 ASN N N 15 115.994 . . . . . . . A 10 ASN N . 30931 1 34 . 1 . 1 11 11 GLN H H 1 8.326 . . . . . . . A 11 GLN H . 30931 1 35 . 1 . 1 11 11 GLN C C 13 178.180 . . . . . . . A 11 GLN C . 30931 1 36 . 1 . 1 11 11 GLN CA C 13 58.40 . . . . . . . A 11 GLN CA . 30931 1 37 . 1 . 1 11 11 GLN N N 15 119.621 . . . . . . . A 11 GLN N . 30931 1 38 . 1 . 1 12 12 PHE H H 1 8.545 . . . . . . . A 12 PHE H . 30931 1 39 . 1 . 1 12 12 PHE C C 13 176.520 . . . . . . . A 12 PHE C . 30931 1 40 . 1 . 1 12 12 PHE CA C 13 60.83 . . . . . . . A 12 PHE CA . 30931 1 41 . 1 . 1 12 12 PHE N N 15 119.721 . . . . . . . A 12 PHE N . 30931 1 42 . 1 . 1 13 13 ASN H H 1 8.477 . . . . . . . A 13 ASN H . 30931 1 43 . 1 . 1 13 13 ASN C C 13 178.300 . . . . . . . A 13 ASN C . 30931 1 44 . 1 . 1 13 13 ASN CA C 13 56.29 . . . . . . . A 13 ASN CA . 30931 1 45 . 1 . 1 13 13 ASN N N 15 117.450 . . . . . . . A 13 ASN N . 30931 1 46 . 1 . 1 14 14 SER H H 1 8.276 . . . . . . . A 14 SER H . 30931 1 47 . 1 . 1 14 14 SER C C 13 176.460 . . . . . . . A 14 SER C . 30931 1 48 . 1 . 1 14 14 SER CA C 13 60.96 . . . . . . . A 14 SER CA . 30931 1 49 . 1 . 1 14 14 SER N N 15 115.435 . . . . . . . A 14 SER N . 30931 1 50 . 1 . 1 15 15 ALA H H 1 8.012 . . . . . . . A 15 ALA H . 30931 1 51 . 1 . 1 15 15 ALA C C 13 179.250 . . . . . . . A 15 ALA C . 30931 1 52 . 1 . 1 15 15 ALA CA C 13 55.03 . . . . . . . A 15 ALA CA . 30931 1 53 . 1 . 1 15 15 ALA N N 15 124.098 . . . . . . . A 15 ALA N . 30931 1 54 . 1 . 1 16 16 ILE H H 1 8.106 . . . . . . . A 16 ILE H . 30931 1 55 . 1 . 1 16 16 ILE C C 13 178.120 . . . . . . . A 16 ILE C . 30931 1 56 . 1 . 1 16 16 ILE CA C 13 63.81 . . . . . . . A 16 ILE CA . 30931 1 57 . 1 . 1 16 16 ILE N N 15 116.376 . . . . . . . A 16 ILE N . 30931 1 58 . 1 . 1 17 17 GLY H H 1 8.033 . . . . . . . A 17 GLY H . 30931 1 59 . 1 . 1 17 17 GLY C C 13 175.820 . . . . . . . A 17 GLY C . 30931 1 60 . 1 . 1 17 17 GLY CA C 13 47.16 . . . . . . . A 17 GLY CA . 30931 1 61 . 1 . 1 17 17 GLY N N 15 107.832 . . . . . . . A 17 GLY N . 30931 1 62 . 1 . 1 18 18 LYS H H 1 7.760 . . . . . . . A 18 LYS H . 30931 1 63 . 1 . 1 18 18 LYS C C 13 179.700 . . . . . . . A 18 LYS C . 30931 1 64 . 1 . 1 18 18 LYS CA C 13 58.46 . . . . . . . A 18 LYS CA . 30931 1 65 . 1 . 1 18 18 LYS N N 15 120.448 . . . . . . . A 18 LYS N . 30931 1 66 . 1 . 1 19 19 ILE H H 1 8.073 . . . . . . . A 19 ILE H . 30931 1 67 . 1 . 1 19 19 ILE C C 13 177.700 . . . . . . . A 19 ILE C . 30931 1 68 . 1 . 1 19 19 ILE CA C 13 64.80 . . . . . . . A 19 ILE CA . 30931 1 69 . 1 . 1 19 19 ILE N N 15 120.291 . . . . . . . A 19 ILE N . 30931 1 70 . 1 . 1 20 20 GLN H H 1 8.542 . . . . . . . A 20 GLN H . 30931 1 71 . 1 . 1 20 20 GLN C C 13 178.430 . . . . . . . A 20 GLN C . 30931 1 72 . 1 . 1 20 20 GLN CA C 13 59.69 . . . . . . . A 20 GLN CA . 30931 1 73 . 1 . 1 20 20 GLN N N 15 119.875 . . . . . . . A 20 GLN N . 30931 1 74 . 1 . 1 21 21 ASP H H 1 8.357 . . . . . . . A 21 ASP H . 30931 1 75 . 1 . 1 21 21 ASP C C 13 178.800 . . . . . . . A 21 ASP C . 30931 1 76 . 1 . 1 21 21 ASP CA C 13 57.10 . . . . . . . A 21 ASP CA . 30931 1 77 . 1 . 1 21 21 ASP N N 15 119.427 . . . . . . . A 21 ASP N . 30931 1 78 . 1 . 1 22 22 SER H H 1 8.063 . . . . . . . A 22 SER H . 30931 1 79 . 1 . 1 22 22 SER C C 13 176.510 . . . . . . . A 22 SER C . 30931 1 80 . 1 . 1 22 22 SER CA C 13 61.77 . . . . . . . A 22 SER CA . 30931 1 81 . 1 . 1 22 22 SER N N 15 115.990 . . . . . . . A 22 SER N . 30931 1 82 . 1 . 1 23 23 LEU H H 1 8.241 . . . . . . . A 23 LEU H . 30931 1 83 . 1 . 1 23 23 LEU C C 13 178.390 . . . . . . . A 23 LEU C . 30931 1 84 . 1 . 1 23 23 LEU CA C 13 57.21 . . . . . . . A 23 LEU CA . 30931 1 85 . 1 . 1 23 23 LEU N N 15 122.193 . . . . . . . A 23 LEU N . 30931 1 86 . 1 . 1 24 24 SER H H 1 8.237 . . . . . . . A 24 SER H . 30931 1 87 . 1 . 1 24 24 SER C C 13 176.740 . . . . . . . A 24 SER C . 30931 1 88 . 1 . 1 24 24 SER CA C 13 61.23 . . . . . . . A 24 SER CA . 30931 1 89 . 1 . 1 24 24 SER N N 15 114.991 . . . . . . . A 24 SER N . 30931 1 90 . 1 . 1 25 25 SER H H 1 8.267 . . . . . . . A 25 SER H . 30931 1 91 . 1 . 1 25 25 SER C C 13 176.500 . . . . . . . A 25 SER C . 30931 1 92 . 1 . 1 25 25 SER CA C 13 60.64 . . . . . . . A 25 SER CA . 30931 1 93 . 1 . 1 25 25 SER N N 15 116.941 . . . . . . . A 25 SER N . 30931 1 94 . 1 . 1 26 26 THR H H 1 8.075 . . . . . . . A 26 THR H . 30931 1 95 . 1 . 1 26 26 THR C C 13 175.440 . . . . . . . A 26 THR C . 30931 1 96 . 1 . 1 26 26 THR CA C 13 65.91 . . . . . . . A 26 THR CA . 30931 1 97 . 1 . 1 26 26 THR N N 15 118.157 . . . . . . . A 26 THR N . 30931 1 98 . 1 . 1 27 27 ALA H H 1 8.301 . . . . . . . A 27 ALA H . 30931 1 99 . 1 . 1 27 27 ALA C C 13 179.830 . . . . . . . A 27 ALA C . 30931 1 100 . 1 . 1 27 27 ALA CA C 13 55.16 . . . . . . . A 27 ALA CA . 30931 1 101 . 1 . 1 27 27 ALA N N 15 123.505 . . . . . . . A 27 ALA N . 30931 1 102 . 1 . 1 28 28 SER H H 1 8.137 . . . . . . . A 28 SER H . 30931 1 103 . 1 . 1 28 28 SER C C 13 176.710 . . . . . . . A 28 SER C . 30931 1 104 . 1 . 1 28 28 SER CA C 13 60.64 . . . . . . . A 28 SER CA . 30931 1 105 . 1 . 1 28 28 SER N N 15 113.200 . . . . . . . A 28 SER N . 30931 1 106 . 1 . 1 29 29 ALA H H 1 8.088 . . . . . . . A 29 ALA H . 30931 1 107 . 1 . 1 29 29 ALA C C 13 179.440 . . . . . . . A 29 ALA C . 30931 1 108 . 1 . 1 29 29 ALA CA C 13 54.88 . . . . . . . A 29 ALA CA . 30931 1 109 . 1 . 1 29 29 ALA N N 15 124.719 . . . . . . . A 29 ALA N . 30931 1 110 . 1 . 1 30 30 LEU H H 1 8.214 . . . . . . . A 30 LEU H . 30931 1 111 . 1 . 1 30 30 LEU C C 13 178.980 . . . . . . . A 30 LEU C . 30931 1 112 . 1 . 1 30 30 LEU CA C 13 57.43 . . . . . . . A 30 LEU CA . 30931 1 113 . 1 . 1 30 30 LEU N N 15 117.138 . . . . . . . A 30 LEU N . 30931 1 114 . 1 . 1 31 31 GLY H H 1 8.131 . . . . . . . A 31 GLY H . 30931 1 115 . 1 . 1 31 31 GLY C C 13 176.010 . . . . . . . A 31 GLY C . 30931 1 116 . 1 . 1 31 31 GLY CA C 13 47.01 . . . . . . . A 31 GLY CA . 30931 1 117 . 1 . 1 31 31 GLY N N 15 106.602 . . . . . . . A 31 GLY N . 30931 1 118 . 1 . 1 32 32 LYS H H 1 7.821 . . . . . . . A 32 LYS H . 30931 1 119 . 1 . 1 32 32 LYS C C 13 178.710 . . . . . . . A 32 LYS C . 30931 1 120 . 1 . 1 32 32 LYS CA C 13 58.11 . . . . . . . A 32 LYS CA . 30931 1 121 . 1 . 1 32 32 LYS N N 15 120.923 . . . . . . . A 32 LYS N . 30931 1 122 . 1 . 1 33 33 LEU H H 1 7.982 . . . . . . . A 33 LEU H . 30931 1 123 . 1 . 1 33 33 LEU C C 13 178.050 . . . . . . . A 33 LEU C . 30931 1 124 . 1 . 1 33 33 LEU CA C 13 57.60 . . . . . . . A 33 LEU CA . 30931 1 125 . 1 . 1 33 33 LEU N N 15 119.768 . . . . . . . A 33 LEU N . 30931 1 126 . 1 . 1 34 34 GLN H H 1 8.264 . . . . . . . A 34 GLN H . 30931 1 127 . 1 . 1 34 34 GLN C C 13 177.520 . . . . . . . A 34 GLN C . 30931 1 128 . 1 . 1 34 34 GLN CA C 13 59.25 . . . . . . . A 34 GLN CA . 30931 1 129 . 1 . 1 34 34 GLN N N 15 117.847 . . . . . . . A 34 GLN N . 30931 1 130 . 1 . 1 35 35 ASP H H 1 7.910 . . . . . . . A 35 ASP H . 30931 1 131 . 1 . 1 35 35 ASP C C 13 178.290 . . . . . . . A 35 ASP C . 30931 1 132 . 1 . 1 35 35 ASP CA C 13 57.31 . . . . . . . A 35 ASP CA . 30931 1 133 . 1 . 1 35 35 ASP N N 15 118.859 . . . . . . . A 35 ASP N . 30931 1 134 . 1 . 1 36 36 VAL H H 1 7.926 . . . . . . . A 36 VAL H . 30931 1 135 . 1 . 1 36 36 VAL C C 13 178.880 . . . . . . . A 36 VAL C . 30931 1 136 . 1 . 1 36 36 VAL CA C 13 65.80 . . . . . . . A 36 VAL CA . 30931 1 137 . 1 . 1 36 36 VAL N N 15 119.070 . . . . . . . A 36 VAL N . 30931 1 138 . 1 . 1 37 37 VAL H H 1 8.192 . . . . . . . A 37 VAL H . 30931 1 139 . 1 . 1 37 37 VAL C C 13 177.290 . . . . . . . A 37 VAL C . 30931 1 140 . 1 . 1 37 37 VAL CA C 13 66.56 . . . . . . . A 37 VAL CA . 30931 1 141 . 1 . 1 37 37 VAL N N 15 120.528 . . . . . . . A 37 VAL N . 30931 1 142 . 1 . 1 38 38 ASN H H 1 8.344 . . . . . . . A 38 ASN H . 30931 1 143 . 1 . 1 38 38 ASN C C 13 178.160 . . . . . . . A 38 ASN C . 30931 1 144 . 1 . 1 38 38 ASN CA C 13 55.93 . . . . . . . A 38 ASN CA . 30931 1 145 . 1 . 1 38 38 ASN N N 15 117.723 . . . . . . . A 38 ASN N . 30931 1 146 . 1 . 1 39 39 GLN H H 1 8.376 . . . . . . . A 39 GLN H . 30931 1 147 . 1 . 1 39 39 GLN C C 13 177.600 . . . . . . . A 39 GLN C . 30931 1 148 . 1 . 1 39 39 GLN CA C 13 58.13 . . . . . . . A 39 GLN CA . 30931 1 149 . 1 . 1 39 39 GLN N N 15 118.036 . . . . . . . A 39 GLN N . 30931 1 150 . 1 . 1 40 40 ASN H H 1 7.827 . . . . . . . A 40 ASN H . 30931 1 151 . 1 . 1 40 40 ASN C C 13 175.470 . . . . . . . A 40 ASN C . 30931 1 152 . 1 . 1 40 40 ASN CA C 13 54.60 . . . . . . . A 40 ASN CA . 30931 1 153 . 1 . 1 40 40 ASN N N 15 116.690 . . . . . . . A 40 ASN N . 30931 1 154 . 1 . 1 41 41 ALA H H 1 8.058 . . . . . . . A 41 ALA H . 30931 1 155 . 1 . 1 41 41 ALA C C 13 179.240 . . . . . . . A 41 ALA C . 30931 1 156 . 1 . 1 41 41 ALA CA C 13 55.62 . . . . . . . A 41 ALA CA . 30931 1 157 . 1 . 1 41 41 ALA N N 15 123.109 . . . . . . . A 41 ALA N . 30931 1 158 . 1 . 1 42 42 GLN H H 1 8.349 . . . . . . . A 42 GLN H . 30931 1 159 . 1 . 1 42 42 GLN C C 13 178.220 . . . . . . . A 42 GLN C . 30931 1 160 . 1 . 1 42 42 GLN CA C 13 58.49 . . . . . . . A 42 GLN CA . 30931 1 161 . 1 . 1 42 42 GLN N N 15 116.875 . . . . . . . A 42 GLN N . 30931 1 162 . 1 . 1 43 43 ALA H H 1 8.040 . . . . . . . A 43 ALA H . 30931 1 163 . 1 . 1 43 43 ALA C C 13 180.030 . . . . . . . A 43 ALA C . 30931 1 164 . 1 . 1 43 43 ALA CA C 13 54.62 . . . . . . . A 43 ALA CA . 30931 1 165 . 1 . 1 43 43 ALA N N 15 122.819 . . . . . . . A 43 ALA N . 30931 1 166 . 1 . 1 44 44 LEU H H 1 8.106 . . . . . . . A 44 LEU H . 30931 1 167 . 1 . 1 44 44 LEU C C 13 177.980 . . . . . . . A 44 LEU C . 30931 1 168 . 1 . 1 44 44 LEU CA C 13 57.45 . . . . . . . A 44 LEU CA . 30931 1 169 . 1 . 1 44 44 LEU N N 15 118.347 . . . . . . . A 44 LEU N . 30931 1 170 . 1 . 1 45 45 ASN H H 1 8.281 . . . . . . . A 45 ASN H . 30931 1 171 . 1 . 1 45 45 ASN C C 13 177.300 . . . . . . . A 45 ASN C . 30931 1 172 . 1 . 1 45 45 ASN CA C 13 56.20 . . . . . . . A 45 ASN CA . 30931 1 173 . 1 . 1 45 45 ASN N N 15 117.546 . . . . . . . A 45 ASN N . 30931 1 174 . 1 . 1 46 46 THR H H 1 8.096 . . . . . . . A 46 THR H . 30931 1 175 . 1 . 1 46 46 THR C C 13 175.580 . . . . . . . A 46 THR C . 30931 1 176 . 1 . 1 46 46 THR CA C 13 65.85 . . . . . . . A 46 THR CA . 30931 1 177 . 1 . 1 46 46 THR N N 15 114.918 . . . . . . . A 46 THR N . 30931 1 178 . 1 . 1 47 47 LEU H H 1 7.862 . . . . . . . A 47 LEU H . 30931 1 179 . 1 . 1 47 47 LEU C C 13 178.960 . . . . . . . A 47 LEU C . 30931 1 180 . 1 . 1 47 47 LEU CA C 13 57.75 . . . . . . . A 47 LEU CA . 30931 1 181 . 1 . 1 47 47 LEU N N 15 121.917 . . . . . . . A 47 LEU N . 30931 1 182 . 1 . 1 48 48 VAL H H 1 8.126 . . . . . . . A 48 VAL H . 30931 1 183 . 1 . 1 48 48 VAL C C 13 178.240 . . . . . . . A 48 VAL C . 30931 1 184 . 1 . 1 48 48 VAL CA C 13 65.50 . . . . . . . A 48 VAL CA . 30931 1 185 . 1 . 1 48 48 VAL N N 15 117.076 . . . . . . . A 48 VAL N . 30931 1 186 . 1 . 1 49 49 LYS H H 1 8.138 . . . . . . . A 49 LYS H . 30931 1 187 . 1 . 1 49 49 LYS C C 13 178.540 . . . . . . . A 49 LYS C . 30931 1 188 . 1 . 1 49 49 LYS CA C 13 58.70 . . . . . . . A 49 LYS CA . 30931 1 189 . 1 . 1 49 49 LYS N N 15 121.419 . . . . . . . A 49 LYS N . 30931 1 190 . 1 . 1 50 50 GLN H H 1 8.260 . . . . . . . A 50 GLN H . 30931 1 191 . 1 . 1 50 50 GLN C C 13 176.980 . . . . . . . A 50 GLN C . 30931 1 192 . 1 . 1 50 50 GLN CA C 13 56.97 . . . . . . . A 50 GLN CA . 30931 1 193 . 1 . 1 50 50 GLN N N 15 118.269 . . . . . . . A 50 GLN N . 30931 1 194 . 1 . 1 51 51 SER H H 1 7.932 . . . . . . . A 51 SER H . 30931 1 195 . 1 . 1 51 51 SER C C 13 174.750 . . . . . . . A 51 SER C . 30931 1 196 . 1 . 1 51 51 SER CA C 13 60.02 . . . . . . . A 51 SER CA . 30931 1 197 . 1 . 1 51 51 SER N N 15 114.152 . . . . . . . A 51 SER N . 30931 1 198 . 1 . 1 52 52 GLY H H 1 7.979 . . . . . . . A 52 GLY H . 30931 1 199 . 1 . 1 52 52 GLY C C 13 174.420 . . . . . . . A 52 GLY C . 30931 1 200 . 1 . 1 52 52 GLY CA C 13 45.69 . . . . . . . A 52 GLY CA . 30931 1 201 . 1 . 1 52 52 GLY N N 15 108.522 . . . . . . . A 52 GLY N . 30931 1 202 . 1 . 1 53 53 LEU H H 1 7.883 . . . . . . . A 53 LEU H . 30931 1 203 . 1 . 1 53 53 LEU C C 13 176.300 . . . . . . . A 53 LEU C . 30931 1 204 . 1 . 1 53 53 LEU CA C 13 55.74 . . . . . . . A 53 LEU CA . 30931 1 205 . 1 . 1 53 53 LEU N N 15 119.715 . . . . . . . A 53 LEU N . 30931 1 206 . 1 . 1 54 54 VAL H H 1 7.665 . . . . . . . A 54 VAL H . 30931 1 207 . 1 . 1 54 54 VAL CA C 13 59.24 . . . . . . . A 54 VAL CA . 30931 1 208 . 1 . 1 54 54 VAL N N 15 116.984 . . . . . . . A 54 VAL N . 30931 1 209 . 1 . 1 55 55 PRO C C 13 175.840 . . . . . . . A 55 PRO C . 30931 1 210 . 1 . 1 56 56 ARG H H 1 7.879 . . . . . . . A 56 ARG H . 30931 1 211 . 1 . 1 56 56 ARG CA C 13 57.49 . . . . . . . A 56 ARG CA . 30931 1 212 . 1 . 1 56 56 ARG N N 15 125.896 . . . . . . . A 56 ARG N . 30931 1 stop_ save_