data_50813 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50813 _Entry.Title ; Interactions of SARS-CoV-2 envelope protein with amilorides correlate with antiviral activity ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-03-09 _Entry.Accession_date 2021-03-09 _Entry.Last_release_date 2021-03-09 _Entry.Original_release_date 2021-03-09 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 'Sang Ho' Park . . . 0000-0003-2973-7156 50813 2 Haley Siddiqi . . . . 50813 3 Daniela Castro . . . . 50813 4 Stanley Opella . J. . . 50813 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50813 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 144 50813 '15N chemical shifts' 72 50813 '1H chemical shifts' 72 50813 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2021-06-14 2021-03-09 update BMRB 'update entry citation' 50813 1 . . 2021-05-05 2021-03-09 original author 'original release' 50813 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50813 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34003853 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Interactions of SARS-CoV-2 envelope protein with amilorides correlate with antiviral activity. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'PLoS Pathog.' _Citation.Journal_name_full 'PLoS pathogens' _Citation.Journal_volume 17 _Citation.Journal_issue 5 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1553-7374 _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 e1009519 _Citation.Page_last e1009519 _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 'Sang Ho' Park S. H. . . 50813 1 2 Haley Siddiqi H. . . . 50813 1 3 Daniela Castro D. V. . . 50813 1 4 Anna 'De Angelis' A. A. . . 50813 1 5 Aaron Oom A. L. . . 50813 1 6 Charlotte Stoneham C. A. . . 50813 1 7 Mary Lewinski M. K. . . 50813 1 8 Alex Clark A. E. . . 50813 1 9 Ben Croker B. A. . . 50813 1 10 Aaron Carlin A. F. . . 50813 1 11 John Guatelli J. . . . 50813 1 12 Stanley Opella S. J. . . 50813 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'SARS-CoV-2, envelope protein, amiloride, antiviral, NMR, hexadecylphosphocholine' 50813 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50813 _Assembly.ID 1 _Assembly.Name 'SARS-CoV-2 envelope protein' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'SARS-CoV-2 envelope protein' 1 $entity_1 . . yes native no no . . . 50813 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50813 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MYSFVSEETGTLIVNSVLLF LAFVVFLLVTLAILTALRLC AYCCNIVNVSLVKPTVYVYS RVKNLNSSRVPDLLV ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 75 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all freeS' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'SARS-CoV-2 envelope protein is involved in virus replication cycle, including assembly, budding, egress, and pathogenesis.' 50813 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 . 50813 1 2 . TYR . 50813 1 3 . SER . 50813 1 4 . PHE . 50813 1 5 . VAL . 50813 1 6 . SER . 50813 1 7 . GLU . 50813 1 8 . GLU . 50813 1 9 . THR . 50813 1 10 . GLY . 50813 1 11 . THR . 50813 1 12 . LEU . 50813 1 13 . ILE . 50813 1 14 . VAL . 50813 1 15 . ASN . 50813 1 16 . SER . 50813 1 17 . VAL . 50813 1 18 . LEU . 50813 1 19 . LEU . 50813 1 20 . PHE . 50813 1 21 . LEU . 50813 1 22 . ALA . 50813 1 23 . PHE . 50813 1 24 . VAL . 50813 1 25 . VAL . 50813 1 26 . PHE . 50813 1 27 . LEU . 50813 1 28 . LEU . 50813 1 29 . VAL . 50813 1 30 . THR . 50813 1 31 . LEU . 50813 1 32 . ALA . 50813 1 33 . ILE . 50813 1 34 . LEU . 50813 1 35 . THR . 50813 1 36 . ALA . 50813 1 37 . LEU . 50813 1 38 . ARG . 50813 1 39 . LEU . 50813 1 40 . CYS . 50813 1 41 . ALA . 50813 1 42 . TYR . 50813 1 43 . CYS . 50813 1 44 . CYS . 50813 1 45 . ASN . 50813 1 46 . ILE . 50813 1 47 . VAL . 50813 1 48 . ASN . 50813 1 49 . VAL . 50813 1 50 . SER . 50813 1 51 . LEU . 50813 1 52 . VAL . 50813 1 53 . LYS . 50813 1 54 . PRO . 50813 1 55 . THR . 50813 1 56 . VAL . 50813 1 57 . TYR . 50813 1 58 . VAL . 50813 1 59 . TYR . 50813 1 60 . SER . 50813 1 61 . ARG . 50813 1 62 . VAL . 50813 1 63 . LYS . 50813 1 64 . ASN . 50813 1 65 . LEU . 50813 1 66 . ASN . 50813 1 67 . SER . 50813 1 68 . SER . 50813 1 69 . ARG . 50813 1 70 . VAL . 50813 1 71 . PRO . 50813 1 72 . ASP . 50813 1 73 . LEU . 50813 1 74 . LEU . 50813 1 75 . VAL . 50813 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 50813 1 . TYR 2 2 50813 1 . SER 3 3 50813 1 . PHE 4 4 50813 1 . VAL 5 5 50813 1 . SER 6 6 50813 1 . GLU 7 7 50813 1 . GLU 8 8 50813 1 . THR 9 9 50813 1 . GLY 10 10 50813 1 . THR 11 11 50813 1 . LEU 12 12 50813 1 . ILE 13 13 50813 1 . VAL 14 14 50813 1 . ASN 15 15 50813 1 . SER 16 16 50813 1 . VAL 17 17 50813 1 . LEU 18 18 50813 1 . LEU 19 19 50813 1 . PHE 20 20 50813 1 . LEU 21 21 50813 1 . ALA 22 22 50813 1 . PHE 23 23 50813 1 . VAL 24 24 50813 1 . VAL 25 25 50813 1 . PHE 26 26 50813 1 . LEU 27 27 50813 1 . LEU 28 28 50813 1 . VAL 29 29 50813 1 . THR 30 30 50813 1 . LEU 31 31 50813 1 . ALA 32 32 50813 1 . ILE 33 33 50813 1 . LEU 34 34 50813 1 . THR 35 35 50813 1 . ALA 36 36 50813 1 . LEU 37 37 50813 1 . ARG 38 38 50813 1 . LEU 39 39 50813 1 . CYS 40 40 50813 1 . ALA 41 41 50813 1 . TYR 42 42 50813 1 . CYS 43 43 50813 1 . CYS 44 44 50813 1 . ASN 45 45 50813 1 . ILE 46 46 50813 1 . VAL 47 47 50813 1 . ASN 48 48 50813 1 . VAL 49 49 50813 1 . SER 50 50 50813 1 . LEU 51 51 50813 1 . VAL 52 52 50813 1 . LYS 53 53 50813 1 . PRO 54 54 50813 1 . THR 55 55 50813 1 . VAL 56 56 50813 1 . TYR 57 57 50813 1 . VAL 58 58 50813 1 . TYR 59 59 50813 1 . SER 60 60 50813 1 . ARG 61 61 50813 1 . VAL 62 62 50813 1 . LYS 63 63 50813 1 . ASN 64 64 50813 1 . LEU 65 65 50813 1 . ASN 66 66 50813 1 . SER 67 67 50813 1 . SER 68 68 50813 1 . ARG 69 69 50813 1 . VAL 70 70 50813 1 . PRO 71 71 50813 1 . ASP 72 72 50813 1 . LEU 73 73 50813 1 . LEU 74 74 50813 1 . VAL 75 75 50813 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50813 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 2697049 organism . 'SARS coronavirus 2' SARS-CoV-2 . . Viruses . Betacoronavirus HCoV-SARS SARS-CoV-2 . . . . . . . . . . . . 50813 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50813 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pET-31b(+) . . . 50813 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50813 _Sample.ID 1 _Sample.Name '15N sample H2O' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 2 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'SARS-CoV-2 envelope protein' '[U-99% 15N]' . . 1 $entity_1 . . 0.2-0.5 . . mM . . . . 50813 1 2 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 50813 1 3 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 50813 1 4 TCEP 'natural abundance' . . . . . . 10 . . mM . . . . 50813 1 5 DSS 'natural abundance' . . . . . . 1 . . mM . . . . 50813 1 6 Hexadecylphosphocholine 'natural abundance' . . . . . . 2-5 . . % . . . . 50813 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 50813 _Sample.ID 2 _Sample.Name '15N-Leu sample' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'SARS-CoV-2 envelope protein' [U-15N]-Leu . . 1 $entity_1 . . 0.5 . . mM . . . . 50813 2 2 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 50813 2 3 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 50813 2 4 TCEP 'natural abundance' . . . . . . 10 . . mM . . . . 50813 2 5 DSS 'natural abundance' . . . . . . 1 . . mM . . . . 50813 2 6 Hexadecylphosphocholine 'natural abundance' . . . . . . 5 . . % . . . . 50813 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 50813 _Sample.ID 3 _Sample.Name '15N-Val sample' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'SARS-CoV-2 envelope protein' [U-15N]-Val . . 1 $entity_1 . . 0.5 . . mM . . . . 50813 3 2 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 50813 3 3 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 50813 3 4 TCEP 'natural abundance' . . . . . . 10 . . mM . . . . 50813 3 5 DSS 'natural abundance' . . . . . . 1 . . mM . . . . 50813 3 6 Hexadecylphosphocholine 'natural abundance' . . . . . . 5 . . % . . . . 50813 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 50813 _Sample.ID 4 _Sample.Name '15N sample D2O' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% D2O/10% 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 'SARS-CoV-2 envelope protein' '[U-99% 15N]' . . 1 $entity_1 . . 0.2-0.5 . . mM . . . . 50813 4 2 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 50813 4 3 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 50813 4 4 TCEP 'natural abundance' . . . . . . 10 . . mM . . . . 50813 4 5 DSS 'natural abundance' . . . . . . 1 . . mM . . . . 50813 4 6 Hexadecylphosphocholine 'natural abundance' . . . . . . 2-5 . . % . . . . 50813 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 50813 _Sample.ID 5 _Sample.Name '13C 15N sample' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 2 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'SARS-CoV-2 envelope protein' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 1.0 . . mM . . . . 50813 5 2 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 50813 5 3 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 50813 5 4 TCEP 'natural abundance' . . . . . . 10 . . mM . . . . 50813 5 5 DSS 'natural abundance' . . . . . . 1 . . mM . . . . 50813 5 6 Hexadecylphosphocholine 'natural abundance' . . . . . . 7 . . % . . . . 50813 5 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 50813 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'High temp in HPC' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.05 . M 50813 1 pH 6.5 . pH 50813 1 pressure 1 . atm 50813 1 temperature 323 . K 50813 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50813 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 50813 1 'peak picking' . 50813 1 processing . 50813 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50813 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50813 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50813 _Software.ID 3 _Software.Type . _Software.Name NMRViewJ _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50813 3 'data analysis' . 50813 3 'peak picking' . 50813 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 50813 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 800' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 50813 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Bruker 600' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50813 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50813 1 2 '1H-15N heteronoe' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50813 1 3 '3D HNCA' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50813 1 4 '3D HN(CO)CA' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50813 1 5 '3D HNCO' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50813 1 6 '3D HN(CA)CO' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50813 1 7 '2D HSQCNOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50813 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 50813 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name IUPAC _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 0.00 na indirect 0.251449530 . . . . . 50813 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 50813 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 50813 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 50813 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'SARS-CoV-2 E protein' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 50813 1 3 '3D HNCA' . . . 50813 1 4 '3D HN(CO)CA' . . . 50813 1 5 '3D HNCO' . . . 50813 1 6 '3D HN(CA)CO' . . . 50813 1 7 '2D HSQCNOESY' . . . 50813 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50813 1 2 $software_2 . . 50813 1 3 $software_3 . . 50813 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 1 1 MET H H 1 8.990 0.02 . 1 . . . . . 1 MET H . 50813 1 2 . 1 . 1 1 1 MET C C 13 176.089 0.2 . 1 . . . . . 1 MET C . 50813 1 3 . 1 . 1 1 1 MET CA C 13 57.773 0.2 . 1 . . . . . 1 MET CA . 50813 1 4 . 1 . 1 1 1 MET N N 15 122.931 0.2 . 1 . . . . . 1 MET N . 50813 1 5 . 1 . 1 2 2 TYR H H 1 7.919 0.02 . 1 . . . . . 2 TYR H . 50813 1 6 . 1 . 1 2 2 TYR C C 13 176.390 0.2 . 1 . . . . . 2 TYR C . 50813 1 7 . 1 . 1 2 2 TYR CA C 13 58.893 0.2 . 1 . . . . . 2 TYR CA . 50813 1 8 . 1 . 1 2 2 TYR N N 15 116.747 0.2 . 1 . . . . . 2 TYR N . 50813 1 9 . 1 . 1 3 3 SER H H 1 7.921 0.02 . 1 . . . . . 3 SER H . 50813 1 10 . 1 . 1 3 3 SER C C 13 174.761 0.2 . 1 . . . . . 3 SER C . 50813 1 11 . 1 . 1 3 3 SER CA C 13 60.298 0.2 . 1 . . . . . 3 SER CA . 50813 1 12 . 1 . 1 3 3 SER N N 15 114.872 0.2 . 1 . . . . . 3 SER N . 50813 1 13 . 1 . 1 4 4 PHE H H 1 7.760 0.02 . 1 . . . . . 4 PHE H . 50813 1 14 . 1 . 1 4 4 PHE C C 13 175.286 0.2 . 1 . . . . . 4 PHE C . 50813 1 15 . 1 . 1 4 4 PHE CA C 13 59.365 0.2 . 1 . . . . . 4 PHE CA . 50813 1 16 . 1 . 1 4 4 PHE N N 15 119.246 0.2 . 1 . . . . . 4 PHE N . 50813 1 17 . 1 . 1 5 5 VAL H H 1 7.481 0.02 . 1 . . . . . 5 VAL H . 50813 1 18 . 1 . 1 5 5 VAL C C 13 175.198 0.2 . 1 . . . . . 5 VAL C . 50813 1 19 . 1 . 1 5 5 VAL CA C 13 62.140 0.2 . 1 . . . . . 5 VAL CA . 50813 1 20 . 1 . 1 5 5 VAL N N 15 114.106 0.2 . 1 . . . . . 5 VAL N . 50813 1 21 . 1 . 1 6 6 SER H H 1 8.242 0.02 . 1 . . . . . 6 SER H . 50813 1 22 . 1 . 1 6 6 SER C C 13 175.103 0.2 . 1 . . . . . 6 SER C . 50813 1 23 . 1 . 1 6 6 SER CA C 13 58.808 0.2 . 1 . . . . . 6 SER CA . 50813 1 24 . 1 . 1 6 6 SER N N 15 116.926 0.2 . 1 . . . . . 6 SER N . 50813 1 25 . 1 . 1 7 7 GLU H H 1 8.598 0.02 . 1 . . . . . 7 GLU H . 50813 1 26 . 1 . 1 7 7 GLU C C 13 178.061 0.2 . 1 . . . . . 7 GLU C . 50813 1 27 . 1 . 1 7 7 GLU CA C 13 58.719 0.2 . 1 . . . . . 7 GLU CA . 50813 1 28 . 1 . 1 7 7 GLU N N 15 122.019 0.2 . 1 . . . . . 7 GLU N . 50813 1 29 . 1 . 1 8 8 GLU H H 1 8.577 0.02 . 1 . . . . . 8 GLU H . 50813 1 30 . 1 . 1 8 8 GLU C C 13 176.853 0.2 . 1 . . . . . 8 GLU C . 50813 1 31 . 1 . 1 8 8 GLU CA C 13 58.580 0.2 . 1 . . . . . 8 GLU CA . 50813 1 32 . 1 . 1 8 8 GLU N N 15 118.929 0.2 . 1 . . . . . 8 GLU N . 50813 1 33 . 1 . 1 9 9 THR H H 1 7.876 0.02 . 1 . . . . . 9 THR H . 50813 1 34 . 1 . 1 9 9 THR C C 13 175.949 0.2 . 1 . . . . . 9 THR C . 50813 1 35 . 1 . 1 9 9 THR CA C 13 65.811 0.2 . 1 . . . . . 9 THR CA . 50813 1 36 . 1 . 1 9 9 THR N N 15 115.829 0.2 . 1 . . . . . 9 THR N . 50813 1 37 . 1 . 1 10 10 GLY H H 1 8.540 0.02 . 1 . . . . . 10 GLY H . 50813 1 38 . 1 . 1 10 10 GLY C C 13 174.952 0.2 . 1 . . . . . 10 GLY C . 50813 1 39 . 1 . 1 10 10 GLY CA C 13 47.297 0.2 . 1 . . . . . 10 GLY CA . 50813 1 40 . 1 . 1 10 10 GLY N N 15 109.520 0.2 . 1 . . . . . 10 GLY N . 50813 1 41 . 1 . 1 11 11 THR H H 1 7.939 0.02 . 1 . . . . . 11 THR H . 50813 1 42 . 1 . 1 11 11 THR C C 13 175.523 0.2 . 1 . . . . . 11 THR C . 50813 1 43 . 1 . 1 11 11 THR CA C 13 65.742 0.2 . 1 . . . . . 11 THR CA . 50813 1 44 . 1 . 1 11 11 THR N N 15 115.917 0.2 . 1 . . . . . 11 THR N . 50813 1 45 . 1 . 1 12 12 LEU H H 1 7.762 0.02 . 1 . . . . . 12 LEU H . 50813 1 46 . 1 . 1 12 12 LEU C C 13 179.461 0.2 . 1 . . . . . 12 LEU C . 50813 1 47 . 1 . 1 12 12 LEU CA C 13 58.262 0.2 . 1 . . . . . 12 LEU CA . 50813 1 48 . 1 . 1 12 12 LEU N N 15 122.407 0.2 . 1 . . . . . 12 LEU N . 50813 1 49 . 1 . 1 13 13 ILE H H 1 8.225 0.02 . 1 . . . . . 13 ILE H . 50813 1 50 . 1 . 1 13 13 ILE C C 13 176.963 0.2 . 1 . . . . . 13 ILE C . 50813 1 51 . 1 . 1 13 13 ILE CA C 13 65.514 0.2 . 1 . . . . . 13 ILE CA . 50813 1 52 . 1 . 1 13 13 ILE N N 15 119.551 0.2 . 1 . . . . . 13 ILE N . 50813 1 53 . 1 . 1 14 14 VAL H H 1 8.017 0.02 . 1 . . . . . 14 VAL H . 50813 1 54 . 1 . 1 14 14 VAL C C 13 177.078 0.2 . 1 . . . . . 14 VAL C . 50813 1 55 . 1 . 1 14 14 VAL CA C 13 67.265 0.2 . 1 . . . . . 14 VAL CA . 50813 1 56 . 1 . 1 14 14 VAL N N 15 118.650 0.2 . 1 . . . . . 14 VAL N . 50813 1 57 . 1 . 1 15 15 ASN H H 1 8.242 0.02 . 1 . . . . . 15 ASN H . 50813 1 58 . 1 . 1 15 15 ASN C C 13 177.326 0.2 . 1 . . . . . 15 ASN C . 50813 1 59 . 1 . 1 15 15 ASN CA C 13 56.111 0.2 . 1 . . . . . 15 ASN CA . 50813 1 60 . 1 . 1 15 15 ASN N N 15 116.926 0.2 . 1 . . . . . 15 ASN N . 50813 1 61 . 1 . 1 16 16 SER H H 1 8.077 0.02 . 1 . . . . . 16 SER H . 50813 1 62 . 1 . 1 16 16 SER C C 13 175.469 0.2 . 1 . . . . . 16 SER C . 50813 1 63 . 1 . 1 16 16 SER CA C 13 63.352 0.2 . 1 . . . . . 16 SER CA . 50813 1 64 . 1 . 1 16 16 SER N N 15 115.681 0.2 . 1 . . . . . 16 SER N . 50813 1 65 . 1 . 1 17 17 VAL H H 1 8.160 0.02 . 1 . . . . . 17 VAL H . 50813 1 66 . 1 . 1 17 17 VAL C C 13 177.586 0.2 . 1 . . . . . 17 VAL C . 50813 1 67 . 1 . 1 17 17 VAL CA C 13 67.144 0.2 . 1 . . . . . 17 VAL CA . 50813 1 68 . 1 . 1 17 17 VAL N N 15 121.552 0.2 . 1 . . . . . 17 VAL N . 50813 1 69 . 1 . 1 18 18 LEU H H 1 8.190 0.02 . 1 . . . . . 18 LEU H . 50813 1 70 . 1 . 1 18 18 LEU C C 13 178.348 0.2 . 1 . . . . . 18 LEU C . 50813 1 71 . 1 . 1 18 18 LEU CA C 13 58.621 0.2 . 1 . . . . . 18 LEU CA . 50813 1 72 . 1 . 1 18 18 LEU N N 15 118.966 0.2 . 1 . . . . . 18 LEU N . 50813 1 73 . 1 . 1 19 19 LEU H H 1 7.970 0.02 . 1 . . . . . 19 LEU H . 50813 1 74 . 1 . 1 19 19 LEU C C 13 177.894 0.2 . 1 . . . . . 19 LEU C . 50813 1 75 . 1 . 1 19 19 LEU CA C 13 58.285 0.2 . 1 . . . . . 19 LEU CA . 50813 1 76 . 1 . 1 19 19 LEU N N 15 118.093 0.2 . 1 . . . . . 19 LEU N . 50813 1 77 . 1 . 1 20 20 PHE H H 1 8.268 0.02 . 1 . . . . . 20 PHE H . 50813 1 78 . 1 . 1 20 20 PHE C C 13 176.951 0.2 . 1 . . . . . 20 PHE C . 50813 1 79 . 1 . 1 20 20 PHE CA C 13 61.855 0.2 . 1 . . . . . 20 PHE CA . 50813 1 80 . 1 . 1 20 20 PHE N N 15 118.695 0.2 . 1 . . . . . 20 PHE N . 50813 1 81 . 1 . 1 21 21 LEU H H 1 8.643 0.02 . 1 . . . . . 21 LEU H . 50813 1 82 . 1 . 1 21 21 LEU C C 13 178.178 0.2 . 1 . . . . . 21 LEU C . 50813 1 83 . 1 . 1 21 21 LEU CA C 13 58.035 0.2 . 1 . . . . . 21 LEU CA . 50813 1 84 . 1 . 1 21 21 LEU N N 15 118.184 0.2 . 1 . . . . . 21 LEU N . 50813 1 85 . 1 . 1 22 22 ALA H H 1 8.360 0.02 . 1 . . . . . 22 ALA H . 50813 1 86 . 1 . 1 22 22 ALA C C 13 178.456 0.2 . 1 . . . . . 22 ALA C . 50813 1 87 . 1 . 1 22 22 ALA CA C 13 55.612 0.2 . 1 . . . . . 22 ALA CA . 50813 1 88 . 1 . 1 22 22 ALA N N 15 120.410 0.2 . 1 . . . . . 22 ALA N . 50813 1 89 . 1 . 1 23 23 PHE H H 1 8.187 0.02 . 1 . . . . . 23 PHE H . 50813 1 90 . 1 . 1 23 23 PHE C C 13 176.581 0.2 . 1 . . . . . 23 PHE C . 50813 1 91 . 1 . 1 23 23 PHE CA C 13 61.528 0.2 . 1 . . . . . 23 PHE CA . 50813 1 92 . 1 . 1 23 23 PHE N N 15 117.385 0.2 . 1 . . . . . 23 PHE N . 50813 1 93 . 1 . 1 24 24 VAL H H 1 8.189 0.02 . 1 . . . . . 24 VAL H . 50813 1 94 . 1 . 1 24 24 VAL C C 13 177.894 0.2 . 1 . . . . . 24 VAL C . 50813 1 95 . 1 . 1 24 24 VAL CA C 13 67.483 0.2 . 1 . . . . . 24 VAL CA . 50813 1 96 . 1 . 1 24 24 VAL N N 15 118.727 0.2 . 1 . . . . . 24 VAL N . 50813 1 97 . 1 . 1 25 25 VAL H H 1 8.268 0.02 . 1 . . . . . 25 VAL H . 50813 1 98 . 1 . 1 25 25 VAL C C 13 177.045 0.2 . 1 . . . . . 25 VAL C . 50813 1 99 . 1 . 1 25 25 VAL CA C 13 67.829 0.2 . 1 . . . . . 25 VAL CA . 50813 1 100 . 1 . 1 25 25 VAL N N 15 118.695 0.2 . 1 . . . . . 25 VAL N . 50813 1 101 . 1 . 1 26 26 PHE H H 1 8.395 0.02 . 1 . . . . . 26 PHE H . 50813 1 102 . 1 . 1 26 26 PHE C C 13 178.105 0.2 . 1 . . . . . 26 PHE C . 50813 1 103 . 1 . 1 26 26 PHE CA C 13 61.733 0.2 . 1 . . . . . 26 PHE CA . 50813 1 104 . 1 . 1 26 26 PHE N N 15 119.490 0.2 . 1 . . . . . 26 PHE N . 50813 1 105 . 1 . 1 27 27 LEU H H 1 8.446 0.02 . 1 . . . . . 27 LEU H . 50813 1 106 . 1 . 1 27 27 LEU C C 13 177.894 0.2 . 1 . . . . . 27 LEU C . 50813 1 107 . 1 . 1 27 27 LEU CA C 13 58.304 0.2 . 1 . . . . . 27 LEU CA . 50813 1 108 . 1 . 1 27 27 LEU N N 15 121.848 0.2 . 1 . . . . . 27 LEU N . 50813 1 109 . 1 . 1 28 28 LEU H H 1 8.268 0.02 . 1 . . . . . 28 LEU H . 50813 1 110 . 1 . 1 28 28 LEU C C 13 178.617 0.2 . 1 . . . . . 28 LEU C . 50813 1 111 . 1 . 1 28 28 LEU CA C 13 58.415 0.2 . 1 . . . . . 28 LEU CA . 50813 1 112 . 1 . 1 28 28 LEU N N 15 118.695 0.2 . 1 . . . . . 28 LEU N . 50813 1 113 . 1 . 1 29 29 VAL H H 1 8.438 0.02 . 1 . . . . . 29 VAL H . 50813 1 114 . 1 . 1 29 29 VAL C C 13 178.436 0.2 . 1 . . . . . 29 VAL C . 50813 1 115 . 1 . 1 29 29 VAL CA C 13 67.201 0.2 . 1 . . . . . 29 VAL CA . 50813 1 116 . 1 . 1 29 29 VAL N N 15 117.791 0.2 . 1 . . . . . 29 VAL N . 50813 1 117 . 1 . 1 30 30 THR H H 1 7.881 0.02 . 1 . . . . . 30 THR H . 50813 1 118 . 1 . 1 30 30 THR C C 13 176.412 0.2 . 1 . . . . . 30 THR C . 50813 1 119 . 1 . 1 30 30 THR CA C 13 68.663 0.2 . 1 . . . . . 30 THR CA . 50813 1 120 . 1 . 1 30 30 THR N N 15 116.432 0.2 . 1 . . . . . 30 THR N . 50813 1 121 . 1 . 1 31 31 LEU H H 1 8.370 0.02 . 1 . . . . . 31 LEU H . 50813 1 122 . 1 . 1 31 31 LEU C C 13 179.838 0.2 . 1 . . . . . 31 LEU C . 50813 1 123 . 1 . 1 31 31 LEU CA C 13 58.144 0.2 . 1 . . . . . 31 LEU CA . 50813 1 124 . 1 . 1 31 31 LEU N N 15 120.095 0.2 . 1 . . . . . 31 LEU N . 50813 1 125 . 1 . 1 32 32 ALA H H 1 8.505 0.02 . 1 . . . . . 32 ALA H . 50813 1 126 . 1 . 1 32 32 ALA C C 13 178.692 0.2 . 1 . . . . . 32 ALA C . 50813 1 127 . 1 . 1 32 32 ALA CA C 13 55.910 0.2 . 1 . . . . . 32 ALA CA . 50813 1 128 . 1 . 1 32 32 ALA N N 15 124.376 0.2 . 1 . . . . . 32 ALA N . 50813 1 129 . 1 . 1 33 33 ILE H H 1 8.272 0.02 . 1 . . . . . 33 ILE H . 50813 1 130 . 1 . 1 33 33 ILE C C 13 177.718 0.2 . 1 . . . . . 33 ILE C . 50813 1 131 . 1 . 1 33 33 ILE CA C 13 65.871 0.2 . 1 . . . . . 33 ILE CA . 50813 1 132 . 1 . 1 33 33 ILE N N 15 117.959 0.2 . 1 . . . . . 33 ILE N . 50813 1 133 . 1 . 1 34 34 LEU H H 1 8.432 0.02 . 1 . . . . . 34 LEU H . 50813 1 134 . 1 . 1 34 34 LEU C C 13 178.851 0.2 . 1 . . . . . 34 LEU C . 50813 1 135 . 1 . 1 34 34 LEU CA C 13 58.573 0.2 . 1 . . . . . 34 LEU CA . 50813 1 136 . 1 . 1 34 34 LEU N N 15 118.455 0.2 . 1 . . . . . 34 LEU N . 50813 1 137 . 1 . 1 35 35 THR H H 1 8.186 0.02 . 1 . . . . . 35 THR H . 50813 1 138 . 1 . 1 35 35 THR C C 13 176.246 0.2 . 1 . . . . . 35 THR C . 50813 1 139 . 1 . 1 35 35 THR CA C 13 68.218 0.2 . 1 . . . . . 35 THR CA . 50813 1 140 . 1 . 1 35 35 THR N N 15 115.567 0.2 . 1 . . . . . 35 THR N . 50813 1 141 . 1 . 1 36 36 ALA H H 1 8.361 0.02 . 1 . . . . . 36 ALA H . 50813 1 142 . 1 . 1 36 36 ALA C C 13 179.377 0.2 . 1 . . . . . 36 ALA C . 50813 1 143 . 1 . 1 36 36 ALA CA C 13 55.799 0.2 . 1 . . . . . 36 ALA CA . 50813 1 144 . 1 . 1 36 36 ALA N N 15 123.858 0.2 . 1 . . . . . 36 ALA N . 50813 1 145 . 1 . 1 37 37 LEU H H 1 8.389 0.02 . 1 . . . . . 37 LEU H . 50813 1 146 . 1 . 1 37 37 LEU C C 13 178.649 0.2 . 1 . . . . . 37 LEU C . 50813 1 147 . 1 . 1 37 37 LEU CA C 13 57.949 0.2 . 1 . . . . . 37 LEU CA . 50813 1 148 . 1 . 1 37 37 LEU N N 15 116.444 0.2 . 1 . . . . . 37 LEU N . 50813 1 149 . 1 . 1 38 38 ARG H H 1 8.047 0.02 . 1 . . . . . 38 ARG H . 50813 1 150 . 1 . 1 38 38 ARG C C 13 178.919 0.2 . 1 . . . . . 38 ARG C . 50813 1 151 . 1 . 1 38 38 ARG CA C 13 57.985 0.2 . 1 . . . . . 38 ARG CA . 50813 1 152 . 1 . 1 38 38 ARG N N 15 117.764 0.2 . 1 . . . . . 38 ARG N . 50813 1 153 . 1 . 1 39 39 LEU H H 1 8.394 0.02 . 1 . . . . . 39 LEU H . 50813 1 154 . 1 . 1 39 39 LEU CA C 13 57.077 0.2 . 1 . . . . . 39 LEU CA . 50813 1 155 . 1 . 1 39 39 LEU N N 15 118.863 0.2 . 1 . . . . . 39 LEU N . 50813 1 156 . 1 . 1 40 40 CYS C C 13 175.327 0.2 . 1 . . . . . 40 CYS C . 50813 1 157 . 1 . 1 40 40 CYS CA C 13 61.977 0.2 . 1 . . . . . 40 CYS CA . 50813 1 158 . 1 . 1 41 41 ALA H H 1 8.230 0.02 . 1 . . . . . 41 ALA H . 50813 1 159 . 1 . 1 41 41 ALA C C 13 178.267 0.2 . 1 . . . . . 41 ALA C . 50813 1 160 . 1 . 1 41 41 ALA CA C 13 54.581 0.2 . 1 . . . . . 41 ALA CA . 50813 1 161 . 1 . 1 41 41 ALA N N 15 122.237 0.2 . 1 . . . . . 41 ALA N . 50813 1 162 . 1 . 1 42 42 TYR H H 1 7.884 0.02 . 1 . . . . . 42 TYR H . 50813 1 163 . 1 . 1 42 42 TYR C C 13 176.854 0.2 . 1 . . . . . 42 TYR C . 50813 1 164 . 1 . 1 42 42 TYR CA C 13 59.824 0.2 . 1 . . . . . 42 TYR CA . 50813 1 165 . 1 . 1 42 42 TYR N N 15 116.422 0.2 . 1 . . . . . 42 TYR N . 50813 1 166 . 1 . 1 43 43 CYS H H 1 8.031 0.02 . 1 . . . . . 43 CYS H . 50813 1 167 . 1 . 1 43 43 CYS C C 13 174.876 0.2 . 1 . . . . . 43 CYS C . 50813 1 168 . 1 . 1 43 43 CYS CA C 13 60.727 0.2 . 1 . . . . . 43 CYS CA . 50813 1 169 . 1 . 1 43 43 CYS N N 15 115.681 0.2 . 1 . . . . . 43 CYS N . 50813 1 170 . 1 . 1 44 44 CYS H H 1 8.019 0.02 . 1 . . . . . 44 CYS H . 50813 1 171 . 1 . 1 44 44 CYS CA C 13 60.158 0.2 . 1 . . . . . 44 CYS CA . 50813 1 172 . 1 . 1 44 44 CYS N N 15 117.248 0.2 . 1 . . . . . 44 CYS N . 50813 1 173 . 1 . 1 45 45 ASN H H 1 8.300 0.02 . 1 . . . . . 45 ASN H . 50813 1 174 . 1 . 1 45 45 ASN C C 13 175.567 0.2 . 1 . . . . . 45 ASN C . 50813 1 175 . 1 . 1 45 45 ASN CA C 13 54.323 0.2 . 1 . . . . . 45 ASN CA . 50813 1 176 . 1 . 1 45 45 ASN N N 15 118.418 0.2 . 1 . . . . . 45 ASN N . 50813 1 177 . 1 . 1 46 46 ILE H H 1 7.828 0.02 . 1 . . . . . 46 ILE H . 50813 1 178 . 1 . 1 46 46 ILE C C 13 175.562 0.2 . 1 . . . . . 46 ILE C . 50813 1 179 . 1 . 1 46 46 ILE CA C 13 62.515 0.2 . 1 . . . . . 46 ILE CA . 50813 1 180 . 1 . 1 46 46 ILE N N 15 118.354 0.2 . 1 . . . . . 46 ILE N . 50813 1 181 . 1 . 1 47 47 VAL H H 1 7.581 0.02 . 1 . . . . . 47 VAL H . 50813 1 182 . 1 . 1 47 47 VAL C C 13 175.174 0.2 . 1 . . . . . 47 VAL C . 50813 1 183 . 1 . 1 47 47 VAL CA C 13 62.700 0.2 . 1 . . . . . 47 VAL CA . 50813 1 184 . 1 . 1 47 47 VAL N N 15 116.702 0.2 . 1 . . . . . 47 VAL N . 50813 1 185 . 1 . 1 48 48 ASN H H 1 8.056 0.02 . 1 . . . . . 48 ASN H . 50813 1 186 . 1 . 1 48 48 ASN C C 13 175.154 0.2 . 1 . . . . . 48 ASN C . 50813 1 187 . 1 . 1 48 48 ASN CA C 13 53.545 0.2 . 1 . . . . . 48 ASN CA . 50813 1 188 . 1 . 1 48 48 ASN N N 15 119.603 0.2 . 1 . . . . . 48 ASN N . 50813 1 189 . 1 . 1 49 49 VAL H H 1 7.810 0.02 . 1 . . . . . 49 VAL H . 50813 1 190 . 1 . 1 49 49 VAL C C 13 175.254 0.2 . 1 . . . . . 49 VAL C . 50813 1 191 . 1 . 1 49 49 VAL CA C 13 62.629 0.2 . 1 . . . . . 49 VAL CA . 50813 1 192 . 1 . 1 49 49 VAL N N 15 117.742 0.2 . 1 . . . . . 49 VAL N . 50813 1 193 . 1 . 1 50 50 SER H H 1 8.135 0.02 . 1 . . . . . 50 SER H . 50813 1 194 . 1 . 1 50 50 SER CA C 13 58.845 0.2 . 1 . . . . . 50 SER CA . 50813 1 195 . 1 . 1 50 50 SER N N 15 117.375 0.2 . 1 . . . . . 50 SER N . 50813 1 196 . 1 . 1 51 51 LEU H H 1 8.012 0.02 . 1 . . . . . 51 LEU H . 50813 1 197 . 1 . 1 51 51 LEU C C 13 177.905 0.2 . 1 . . . . . 51 LEU C . 50813 1 198 . 1 . 1 51 51 LEU CA C 13 55.800 0.2 . 1 . . . . . 51 LEU CA . 50813 1 199 . 1 . 1 51 51 LEU N N 15 119.860 0.2 . 1 . . . . . 51 LEU N . 50813 1 200 . 1 . 1 52 52 VAL H H 1 7.927 0.02 . 1 . . . . . 52 VAL H . 50813 1 201 . 1 . 1 52 52 VAL C C 13 176.475 0.2 . 1 . . . . . 52 VAL C . 50813 1 202 . 1 . 1 52 52 VAL CA C 13 66.117 0.2 . 1 . . . . . 52 VAL CA . 50813 1 203 . 1 . 1 52 52 VAL N N 15 119.544 0.2 . 1 . . . . . 52 VAL N . 50813 1 204 . 1 . 1 53 53 LYS H H 1 8.272 0.02 . 1 . . . . . 53 LYS H . 50813 1 205 . 1 . 1 53 53 LYS CA C 13 60.393 0.2 . 1 . . . . . 53 LYS CA . 50813 1 206 . 1 . 1 53 53 LYS N N 15 119.204 0.2 . 1 . . . . . 53 LYS N . 50813 1 207 . 1 . 1 54 54 PRO C C 13 177.282 0.2 . 1 . . . . . 54 PRO C . 50813 1 208 . 1 . 1 54 54 PRO CA C 13 65.890 0.2 . 1 . . . . . 54 PRO CA . 50813 1 209 . 1 . 1 55 55 THR H H 1 7.432 0.02 . 1 . . . . . 55 THR H . 50813 1 210 . 1 . 1 55 55 THR C C 13 176.185 0.2 . 1 . . . . . 55 THR C . 50813 1 211 . 1 . 1 55 55 THR CA C 13 67.457 0.2 . 1 . . . . . 55 THR CA . 50813 1 212 . 1 . 1 55 55 THR N N 15 112.404 0.2 . 1 . . . . . 55 THR N . 50813 1 213 . 1 . 1 56 56 VAL H H 1 8.117 0.02 . 1 . . . . . 56 VAL H . 50813 1 214 . 1 . 1 56 56 VAL C C 13 178.318 0.2 . 1 . . . . . 56 VAL C . 50813 1 215 . 1 . 1 56 56 VAL CA C 13 66.620 0.2 . 1 . . . . . 56 VAL CA . 50813 1 216 . 1 . 1 56 56 VAL N N 15 120.700 0.2 . 1 . . . . . 56 VAL N . 50813 1 217 . 1 . 1 57 57 TYR H H 1 8.000 0.02 . 1 . . . . . 57 TYR H . 50813 1 218 . 1 . 1 57 57 TYR C C 13 178.017 0.2 . 1 . . . . . 57 TYR C . 50813 1 219 . 1 . 1 57 57 TYR CA C 13 61.674 0.2 . 1 . . . . . 57 TYR CA . 50813 1 220 . 1 . 1 57 57 TYR N N 15 121.121 0.2 . 1 . . . . . 57 TYR N . 50813 1 221 . 1 . 1 58 58 VAL H H 1 8.146 0.02 . 1 . . . . . 58 VAL H . 50813 1 222 . 1 . 1 58 58 VAL C C 13 177.426 0.2 . 1 . . . . . 58 VAL C . 50813 1 223 . 1 . 1 58 58 VAL CA C 13 67.393 0.2 . 1 . . . . . 58 VAL CA . 50813 1 224 . 1 . 1 58 58 VAL N N 15 118.426 0.2 . 1 . . . . . 58 VAL N . 50813 1 225 . 1 . 1 59 59 TYR H H 1 8.422 0.02 . 1 . . . . . 59 TYR H . 50813 1 226 . 1 . 1 59 59 TYR C C 13 176.551 0.2 . 1 . . . . . 59 TYR C . 50813 1 227 . 1 . 1 59 59 TYR CA C 13 61.661 0.2 . 1 . . . . . 59 TYR CA . 50813 1 228 . 1 . 1 59 59 TYR N N 15 119.762 0.2 . 1 . . . . . 59 TYR N . 50813 1 229 . 1 . 1 60 60 SER H H 1 8.220 0.02 . 1 . . . . . 60 SER H . 50813 1 230 . 1 . 1 60 60 SER C C 13 175.756 0.2 . 1 . . . . . 60 SER C . 50813 1 231 . 1 . 1 60 60 SER CA C 13 61.706 0.2 . 1 . . . . . 60 SER CA . 50813 1 232 . 1 . 1 60 60 SER N N 15 112.631 0.2 . 1 . . . . . 60 SER N . 50813 1 233 . 1 . 1 61 61 ARG H H 1 7.558 0.02 . 1 . . . . . 61 ARG H . 50813 1 234 . 1 . 1 61 61 ARG C C 13 177.417 0.2 . 1 . . . . . 61 ARG C . 50813 1 235 . 1 . 1 61 61 ARG CA C 13 57.242 0.2 . 1 . . . . . 61 ARG CA . 50813 1 236 . 1 . 1 61 61 ARG N N 15 119.592 0.2 . 1 . . . . . 61 ARG N . 50813 1 237 . 1 . 1 62 62 VAL H H 1 8.019 0.02 . 1 . . . . . 62 VAL H . 50813 1 238 . 1 . 1 62 62 VAL C C 13 177.119 0.2 . 1 . . . . . 62 VAL C . 50813 1 239 . 1 . 1 62 62 VAL CA C 13 64.973 0.2 . 1 . . . . . 62 VAL CA . 50813 1 240 . 1 . 1 62 62 VAL N N 15 117.248 0.2 . 1 . . . . . 62 VAL N . 50813 1 241 . 1 . 1 63 63 LYS H H 1 7.828 0.02 . 1 . . . . . 63 LYS H . 50813 1 242 . 1 . 1 63 63 LYS C C 13 176.704 0.2 . 1 . . . . . 63 LYS C . 50813 1 243 . 1 . 1 63 63 LYS CA C 13 58.385 0.2 . 1 . . . . . 63 LYS CA . 50813 1 244 . 1 . 1 63 63 LYS N N 15 118.354 0.2 . 1 . . . . . 63 LYS N . 50813 1 245 . 1 . 1 64 64 ASN H H 1 7.515 0.02 . 1 . . . . . 64 ASN H . 50813 1 246 . 1 . 1 64 64 ASN C C 13 175.608 0.2 . 1 . . . . . 64 ASN C . 50813 1 247 . 1 . 1 64 64 ASN CA C 13 53.511 0.2 . 1 . . . . . 64 ASN CA . 50813 1 248 . 1 . 1 64 64 ASN N N 15 115.330 0.2 . 1 . . . . . 64 ASN N . 50813 1 249 . 1 . 1 65 65 LEU H H 1 7.616 0.02 . 1 . . . . . 65 LEU H . 50813 1 250 . 1 . 1 65 65 LEU C C 13 176.465 0.2 . 1 . . . . . 65 LEU C . 50813 1 251 . 1 . 1 65 65 LEU CA C 13 56.176 0.2 . 1 . . . . . 65 LEU CA . 50813 1 252 . 1 . 1 65 65 LEU N N 15 121.004 0.2 . 1 . . . . . 65 LEU N . 50813 1 253 . 1 . 1 66 66 ASN H H 1 8.096 0.02 . 1 . . . . . 66 ASN H . 50813 1 254 . 1 . 1 66 66 ASN C C 13 175.375 0.2 . 1 . . . . . 66 ASN C . 50813 1 255 . 1 . 1 66 66 ASN CA C 13 53.369 0.2 . 1 . . . . . 66 ASN CA . 50813 1 256 . 1 . 1 66 66 ASN N N 15 117.428 0.2 . 1 . . . . . 66 ASN N . 50813 1 257 . 1 . 1 67 67 SER H H 1 8.224 0.02 . 1 . . . . . 67 SER H . 50813 1 258 . 1 . 1 67 67 SER C C 13 174.884 0.2 . 1 . . . . . 67 SER C . 50813 1 259 . 1 . 1 67 67 SER CA C 13 59.418 0.2 . 1 . . . . . 67 SER CA . 50813 1 260 . 1 . 1 67 67 SER N N 15 115.539 0.2 . 1 . . . . . 67 SER N . 50813 1 261 . 1 . 1 68 68 SER H H 1 8.189 0.02 . 1 . . . . . 68 SER H . 50813 1 262 . 1 . 1 68 68 SER C C 13 174.269 0.2 . 1 . . . . . 68 SER C . 50813 1 263 . 1 . 1 68 68 SER CA C 13 59.493 0.2 . 1 . . . . . 68 SER CA . 50813 1 264 . 1 . 1 68 68 SER N N 15 117.062 0.2 . 1 . . . . . 68 SER N . 50813 1 265 . 1 . 1 69 69 ARG H H 1 7.994 0.02 . 1 . . . . . 69 ARG H . 50813 1 266 . 1 . 1 69 69 ARG C C 13 175.984 0.2 . 1 . . . . . 69 ARG C . 50813 1 267 . 1 . 1 69 69 ARG CA C 13 55.850 0.2 . 1 . . . . . 69 ARG CA . 50813 1 268 . 1 . 1 69 69 ARG N N 15 120.114 0.2 . 1 . . . . . 69 ARG N . 50813 1 269 . 1 . 1 70 70 VAL H H 1 7.850 0.02 . 1 . . . . . 70 VAL H . 50813 1 270 . 1 . 1 70 70 VAL CA C 13 62.872 0.2 . 1 . . . . . 70 VAL CA . 50813 1 271 . 1 . 1 70 70 VAL N N 15 120.081 0.2 . 1 . . . . . 70 VAL N . 50813 1 272 . 1 . 1 71 71 PRO C C 13 176.190 0.2 . 1 . . . . . 71 PRO C . 50813 1 273 . 1 . 1 71 71 PRO CA C 13 64.130 0.2 . 1 . . . . . 71 PRO CA . 50813 1 274 . 1 . 1 72 72 ASP H H 1 7.914 0.02 . 1 . . . . . 72 ASP H . 50813 1 275 . 1 . 1 72 72 ASP C C 13 176.190 0.2 . 1 . . . . . 72 ASP C . 50813 1 276 . 1 . 1 72 72 ASP CA C 13 55.115 0.2 . 1 . . . . . 72 ASP CA . 50813 1 277 . 1 . 1 72 72 ASP N N 15 118.016 0.2 . 1 . . . . . 72 ASP N . 50813 1 278 . 1 . 1 73 73 LEU H H 1 7.898 0.02 . 1 . . . . . 73 LEU H . 50813 1 279 . 1 . 1 73 73 LEU C C 13 176.420 0.2 . 1 . . . . . 73 LEU C . 50813 1 280 . 1 . 1 73 73 LEU CA C 13 55.726 0.2 . 1 . . . . . 73 LEU CA . 50813 1 281 . 1 . 1 73 73 LEU N N 15 119.889 0.2 . 1 . . . . . 73 LEU N . 50813 1 282 . 1 . 1 74 74 LEU H H 1 7.809 0.02 . 1 . . . . . 74 LEU H . 50813 1 283 . 1 . 1 74 74 LEU C C 13 175.580 0.2 . 1 . . . . . 74 LEU C . 50813 1 284 . 1 . 1 74 74 LEU CA C 13 55.168 0.2 . 1 . . . . . 74 LEU CA . 50813 1 285 . 1 . 1 74 74 LEU N N 15 118.626 0.2 . 1 . . . . . 74 LEU N . 50813 1 286 . 1 . 1 75 75 VAL H H 1 7.222 0.02 . 1 . . . . . 75 VAL H . 50813 1 287 . 1 . 1 75 75 VAL CA C 13 63.256 0.2 . 1 . . . . . 75 VAL CA . 50813 1 288 . 1 . 1 75 75 VAL N N 15 121.375 0.2 . 1 . . . . . 75 VAL N . 50813 1 stop_ save_