data_50993 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50993 _Entry.Title ; SARS-CoV macro domain in the free state ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-06-22 _Entry.Accession_date 2021-06-22 _Entry.Last_release_date 2021-06-22 _Entry.Original_release_date 2021-06-22 _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 'Backbone assignment for SARS-CoV macro domain in the free state' _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 Angelo Gallo . . . 0000-0001-9778-4822 50993 2 Periklis Charalampous . . . . 50993 3 Aikaterini Tsika . C. . 0000-0002-3723-0606 50993 4 Nikolaos Fourkiotis . K. . 0000-0002-5197-4142 50993 5 Georgios Spyroulias . A. . 0000-0003-1799-3312 50993 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Spyroulias group University of Patras' . 50993 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50993 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 496 50993 '15N chemical shifts' 161 50993 '1H chemical shifts' 161 50993 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 . . 2022-06-01 2021-06-22 update BMRB 'update entry citation' 50993 1 . . 2021-11-03 2021-06-22 original author 'original release' 50993 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50969 'SARS-CoV macro domain bound to ADPr' 50993 BMRB 50970 'MERS-CoV macro domain free state' 50993 BMRB 50971 'MERS-CoV macro domain bound to ADPr' 50993 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50993 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34686999 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; NMR study of macro domains (MDs) from betacoronavirus: backbone resonance assignments of SARS-CoV and MERS-CoV MDs in the free and the ADPr-bound state ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full . _Citation.Journal_volume 16 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 9 _Citation.Page_last 16 _Citation.Year 2022 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Aikaterini Tsika . C. . . 50993 1 2 Nikolaos Fourkiotis . K. . . 50993 1 3 Periklis Charalampous . . . . 50993 1 4 Angelo Gallo . . . . 50993 1 5 Georgios Spyroulias . A. . . 50993 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID ADPr 50993 1 Coronaviruses 50993 1 MERS-CoV 50993 1 SARS-CoV 50993 1 'Solution NMR' 50993 1 'macro domains' 50993 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50993 _Assembly.ID 1 _Assembly.Name 'SARS-CoV macro domain free' _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 MD' 1 $entity_1 . . yes native no no . . . 50993 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Viral Macro domain of SARS CoV' 50993 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50993 _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 ; MHHHHHHEPVNQFTGYLKLT DNVAIKCVDIVKEAQSANPM VIVNAANIHLKHGGGVAGAL NKATNGAMQKESDDYIKLNG PLTVGGSCLLSGHNLAKKCL HVVGPNLNAGEDIQLLKAAY ENFNSQDILLAPLLSAGIFG AKPLQSLQVCVQTVRTQVYI AVNDKALYEQVVMDYLDNL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'M is -6' _Entity.Polymer_author_seq_details ; The str file includes the HIS-tag so the native sequence starts at E8. The number correspond in the gene is E183 (native sequence start). ; _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 179 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 19315.19 _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 'Viral Macro Domain' 50993 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 . 50993 1 2 . HIS . 50993 1 3 . HIS . 50993 1 4 . HIS . 50993 1 5 . HIS . 50993 1 6 . HIS . 50993 1 7 . HIS . 50993 1 8 . GLU . 50993 1 9 . PRO . 50993 1 10 . VAL . 50993 1 11 . ASN . 50993 1 12 . GLN . 50993 1 13 . PHE . 50993 1 14 . THR . 50993 1 15 . GLY . 50993 1 16 . TYR . 50993 1 17 . LEU . 50993 1 18 . LYS . 50993 1 19 . LEU . 50993 1 20 . THR . 50993 1 21 . ASP . 50993 1 22 . ASN . 50993 1 23 . VAL . 50993 1 24 . ALA . 50993 1 25 . ILE . 50993 1 26 . LYS . 50993 1 27 . CYS . 50993 1 28 . VAL . 50993 1 29 . ASP . 50993 1 30 . ILE . 50993 1 31 . VAL . 50993 1 32 . LYS . 50993 1 33 . GLU . 50993 1 34 . ALA . 50993 1 35 . GLN . 50993 1 36 . SER . 50993 1 37 . ALA . 50993 1 38 . ASN . 50993 1 39 . PRO . 50993 1 40 . MET . 50993 1 41 . VAL . 50993 1 42 . ILE . 50993 1 43 . VAL . 50993 1 44 . ASN . 50993 1 45 . ALA . 50993 1 46 . ALA . 50993 1 47 . ASN . 50993 1 48 . ILE . 50993 1 49 . HIS . 50993 1 50 . LEU . 50993 1 51 . LYS . 50993 1 52 . HIS . 50993 1 53 . GLY . 50993 1 54 . GLY . 50993 1 55 . GLY . 50993 1 56 . VAL . 50993 1 57 . ALA . 50993 1 58 . GLY . 50993 1 59 . ALA . 50993 1 60 . LEU . 50993 1 61 . ASN . 50993 1 62 . LYS . 50993 1 63 . ALA . 50993 1 64 . THR . 50993 1 65 . ASN . 50993 1 66 . GLY . 50993 1 67 . ALA . 50993 1 68 . MET . 50993 1 69 . GLN . 50993 1 70 . LYS . 50993 1 71 . GLU . 50993 1 72 . SER . 50993 1 73 . ASP . 50993 1 74 . ASP . 50993 1 75 . TYR . 50993 1 76 . ILE . 50993 1 77 . LYS . 50993 1 78 . LEU . 50993 1 79 . ASN . 50993 1 80 . GLY . 50993 1 81 . PRO . 50993 1 82 . LEU . 50993 1 83 . THR . 50993 1 84 . VAL . 50993 1 85 . GLY . 50993 1 86 . GLY . 50993 1 87 . SER . 50993 1 88 . CYS . 50993 1 89 . LEU . 50993 1 90 . LEU . 50993 1 91 . SER . 50993 1 92 . GLY . 50993 1 93 . HIS . 50993 1 94 . ASN . 50993 1 95 . LEU . 50993 1 96 . ALA . 50993 1 97 . LYS . 50993 1 98 . LYS . 50993 1 99 . CYS . 50993 1 100 . LEU . 50993 1 101 . HIS . 50993 1 102 . VAL . 50993 1 103 . VAL . 50993 1 104 . GLY . 50993 1 105 . PRO . 50993 1 106 . ASN . 50993 1 107 . LEU . 50993 1 108 . ASN . 50993 1 109 . ALA . 50993 1 110 . GLY . 50993 1 111 . GLU . 50993 1 112 . ASP . 50993 1 113 . ILE . 50993 1 114 . GLN . 50993 1 115 . LEU . 50993 1 116 . LEU . 50993 1 117 . LYS . 50993 1 118 . ALA . 50993 1 119 . ALA . 50993 1 120 . TYR . 50993 1 121 . GLU . 50993 1 122 . ASN . 50993 1 123 . PHE . 50993 1 124 . ASN . 50993 1 125 . SER . 50993 1 126 . GLN . 50993 1 127 . ASP . 50993 1 128 . ILE . 50993 1 129 . LEU . 50993 1 130 . LEU . 50993 1 131 . ALA . 50993 1 132 . PRO . 50993 1 133 . LEU . 50993 1 134 . LEU . 50993 1 135 . SER . 50993 1 136 . ALA . 50993 1 137 . GLY . 50993 1 138 . ILE . 50993 1 139 . PHE . 50993 1 140 . GLY . 50993 1 141 . ALA . 50993 1 142 . LYS . 50993 1 143 . PRO . 50993 1 144 . LEU . 50993 1 145 . GLN . 50993 1 146 . SER . 50993 1 147 . LEU . 50993 1 148 . GLN . 50993 1 149 . VAL . 50993 1 150 . CYS . 50993 1 151 . VAL . 50993 1 152 . GLN . 50993 1 153 . THR . 50993 1 154 . VAL . 50993 1 155 . ARG . 50993 1 156 . THR . 50993 1 157 . GLN . 50993 1 158 . VAL . 50993 1 159 . TYR . 50993 1 160 . ILE . 50993 1 161 . ALA . 50993 1 162 . VAL . 50993 1 163 . ASN . 50993 1 164 . ASP . 50993 1 165 . LYS . 50993 1 166 . ALA . 50993 1 167 . LEU . 50993 1 168 . TYR . 50993 1 169 . GLU . 50993 1 170 . GLN . 50993 1 171 . VAL . 50993 1 172 . VAL . 50993 1 173 . MET . 50993 1 174 . ASP . 50993 1 175 . TYR . 50993 1 176 . LEU . 50993 1 177 . ASP . 50993 1 178 . ASN . 50993 1 179 . LEU . 50993 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 50993 1 . HIS 2 2 50993 1 . HIS 3 3 50993 1 . HIS 4 4 50993 1 . HIS 5 5 50993 1 . HIS 6 6 50993 1 . HIS 7 7 50993 1 . GLU 8 8 50993 1 . PRO 9 9 50993 1 . VAL 10 10 50993 1 . ASN 11 11 50993 1 . GLN 12 12 50993 1 . PHE 13 13 50993 1 . THR 14 14 50993 1 . GLY 15 15 50993 1 . TYR 16 16 50993 1 . LEU 17 17 50993 1 . LYS 18 18 50993 1 . LEU 19 19 50993 1 . THR 20 20 50993 1 . ASP 21 21 50993 1 . ASN 22 22 50993 1 . VAL 23 23 50993 1 . ALA 24 24 50993 1 . ILE 25 25 50993 1 . LYS 26 26 50993 1 . CYS 27 27 50993 1 . VAL 28 28 50993 1 . ASP 29 29 50993 1 . ILE 30 30 50993 1 . VAL 31 31 50993 1 . LYS 32 32 50993 1 . GLU 33 33 50993 1 . ALA 34 34 50993 1 . GLN 35 35 50993 1 . SER 36 36 50993 1 . ALA 37 37 50993 1 . ASN 38 38 50993 1 . PRO 39 39 50993 1 . MET 40 40 50993 1 . VAL 41 41 50993 1 . ILE 42 42 50993 1 . VAL 43 43 50993 1 . ASN 44 44 50993 1 . ALA 45 45 50993 1 . ALA 46 46 50993 1 . ASN 47 47 50993 1 . ILE 48 48 50993 1 . HIS 49 49 50993 1 . LEU 50 50 50993 1 . LYS 51 51 50993 1 . HIS 52 52 50993 1 . GLY 53 53 50993 1 . GLY 54 54 50993 1 . GLY 55 55 50993 1 . VAL 56 56 50993 1 . ALA 57 57 50993 1 . GLY 58 58 50993 1 . ALA 59 59 50993 1 . LEU 60 60 50993 1 . ASN 61 61 50993 1 . LYS 62 62 50993 1 . ALA 63 63 50993 1 . THR 64 64 50993 1 . ASN 65 65 50993 1 . GLY 66 66 50993 1 . ALA 67 67 50993 1 . MET 68 68 50993 1 . GLN 69 69 50993 1 . LYS 70 70 50993 1 . GLU 71 71 50993 1 . SER 72 72 50993 1 . ASP 73 73 50993 1 . ASP 74 74 50993 1 . TYR 75 75 50993 1 . ILE 76 76 50993 1 . LYS 77 77 50993 1 . LEU 78 78 50993 1 . ASN 79 79 50993 1 . GLY 80 80 50993 1 . PRO 81 81 50993 1 . LEU 82 82 50993 1 . THR 83 83 50993 1 . VAL 84 84 50993 1 . GLY 85 85 50993 1 . GLY 86 86 50993 1 . SER 87 87 50993 1 . CYS 88 88 50993 1 . LEU 89 89 50993 1 . LEU 90 90 50993 1 . SER 91 91 50993 1 . GLY 92 92 50993 1 . HIS 93 93 50993 1 . ASN 94 94 50993 1 . LEU 95 95 50993 1 . ALA 96 96 50993 1 . LYS 97 97 50993 1 . LYS 98 98 50993 1 . CYS 99 99 50993 1 . LEU 100 100 50993 1 . HIS 101 101 50993 1 . VAL 102 102 50993 1 . VAL 103 103 50993 1 . GLY 104 104 50993 1 . PRO 105 105 50993 1 . ASN 106 106 50993 1 . LEU 107 107 50993 1 . ASN 108 108 50993 1 . ALA 109 109 50993 1 . GLY 110 110 50993 1 . GLU 111 111 50993 1 . ASP 112 112 50993 1 . ILE 113 113 50993 1 . GLN 114 114 50993 1 . LEU 115 115 50993 1 . LEU 116 116 50993 1 . LYS 117 117 50993 1 . ALA 118 118 50993 1 . ALA 119 119 50993 1 . TYR 120 120 50993 1 . GLU 121 121 50993 1 . ASN 122 122 50993 1 . PHE 123 123 50993 1 . ASN 124 124 50993 1 . SER 125 125 50993 1 . GLN 126 126 50993 1 . ASP 127 127 50993 1 . ILE 128 128 50993 1 . LEU 129 129 50993 1 . LEU 130 130 50993 1 . ALA 131 131 50993 1 . PRO 132 132 50993 1 . LEU 133 133 50993 1 . LEU 134 134 50993 1 . SER 135 135 50993 1 . ALA 136 136 50993 1 . GLY 137 137 50993 1 . ILE 138 138 50993 1 . PHE 139 139 50993 1 . GLY 140 140 50993 1 . ALA 141 141 50993 1 . LYS 142 142 50993 1 . PRO 143 143 50993 1 . LEU 144 144 50993 1 . GLN 145 145 50993 1 . SER 146 146 50993 1 . LEU 147 147 50993 1 . GLN 148 148 50993 1 . VAL 149 149 50993 1 . CYS 150 150 50993 1 . VAL 151 151 50993 1 . GLN 152 152 50993 1 . THR 153 153 50993 1 . VAL 154 154 50993 1 . ARG 155 155 50993 1 . THR 156 156 50993 1 . GLN 157 157 50993 1 . VAL 158 158 50993 1 . TYR 159 159 50993 1 . ILE 160 160 50993 1 . ALA 161 161 50993 1 . VAL 162 162 50993 1 . ASN 163 163 50993 1 . ASP 164 164 50993 1 . LYS 165 165 50993 1 . ALA 166 166 50993 1 . LEU 167 167 50993 1 . TYR 168 168 50993 1 . GLU 169 169 50993 1 . GLN 170 170 50993 1 . VAL 171 171 50993 1 . VAL 172 172 50993 1 . MET 173 173 50993 1 . ASP 174 174 50993 1 . TYR 175 175 50993 1 . LEU 176 176 50993 1 . ASP 177 177 50993 1 . ASN 178 178 50993 1 . LEU 179 179 50993 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 50993 _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 . 694009 organism . 'Betacoronavirus HCoV-SARS' SARS . . Viruses . Betacoronavirus HCoV-SARS . . . . . . . . . . . . . 50993 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 50993 _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 . . pET20b(+) . . . 50993 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50993 _Sample.ID 1 _Sample.Name 'sample 1' _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 macro domain' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 0.6 . . mM . . . . 50993 1 2 DSS 'natural abundance' . . . . . . 0.25 . . mM . . . . 50993 1 3 HEPES 'natural abundance' . . . . . . 10 . . mM . . . . 50993 1 4 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 50993 1 5 EDTA 'natural abundance' . . . . . . 2 . . mM . . . . 50993 1 6 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 50993 1 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 50993 1 8 H2O 'natural abundance' . . . . . . 90 . . % . . . . 50993 1 9 'sodium azide' 'natural abundance' . . . . . . 2 . . mM . . . . 50993 1 10 'bacterial inhibitor cocktail (Sigma Aldrich)' 'natural abundance' . . . . . . 1 . . % . . . . 50993 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 50993 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'condition 1' _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' 30 . mM 50993 1 pH 7 . pH 50993 1 pressure 1 . atm 50993 1 temperature 298 . K 50993 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50993 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 'TOPSPIN 4.1.1' _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50993 1 processing . 50993 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50993 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version 1.9.1.7 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50993 2 'peak picking' . 50993 2 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 50993 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance III HD' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50993 _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 . . . . . . . . . . . . . . . . . 50993 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50993 1 3 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50993 1 4 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50993 1 5 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50993 1 6 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50993 1 7 '3D CBCACONH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50993 1 8 '3D CBCANH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50993 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 50993 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'reference 1' _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 . . . . . 50993 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 50993 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 50993 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 50993 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'assigned chemical shift' _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 3 '3D HNCO' . . . 50993 1 4 '3D HN(CA)CO' . . . 50993 1 7 '3D CBCACONH' . . . 50993 1 8 '3D CBCANH' . . . 50993 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 2 $software_2 . . 50993 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 7 7 HIS C C 13 174.662 0.3 . 1 . . . . . 7 HIS C . 50993 1 2 . 1 . 1 7 7 HIS CA C 13 55.833 0.3 . 1 . . . . . 7 HIS CA . 50993 1 3 . 1 . 1 7 7 HIS CB C 13 30.434 0.3 . 1 . . . . . 7 HIS CB . 50993 1 4 . 1 . 1 8 8 GLU H H 1 8.209 0.020 . 1 . . . . . 8 GLU H . 50993 1 5 . 1 . 1 8 8 GLU C C 13 174.237 0.3 . 1 . . . . . 8 GLU C . 50993 1 6 . 1 . 1 8 8 GLU CA C 13 54.393 0.3 . 1 . . . . . 8 GLU CA . 50993 1 7 . 1 . 1 8 8 GLU CB C 13 29.633 0.3 . 1 . . . . . 8 GLU CB . 50993 1 8 . 1 . 1 8 8 GLU N N 15 123.774 0.3 . 1 . . . . . 8 GLU N . 50993 1 9 . 1 . 1 9 9 PRO C C 13 176.434 0.3 . 1 . . . . . 9 PRO C . 50993 1 10 . 1 . 1 9 9 PRO CA C 13 63.079 0.3 . 1 . . . . . 9 PRO CA . 50993 1 11 . 1 . 1 9 9 PRO CB C 13 31.559 0.3 . 1 . . . . . 9 PRO CB . 50993 1 12 . 1 . 1 10 10 VAL H H 1 8.053 0.020 . 1 . . . . . 10 VAL H . 50993 1 13 . 1 . 1 10 10 VAL C C 13 176.243 0.3 . 1 . . . . . 10 VAL C . 50993 1 14 . 1 . 1 10 10 VAL CA C 13 59.381 0.3 . 1 . . . . . 10 VAL CA . 50993 1 15 . 1 . 1 10 10 VAL CB C 13 35.280 0.3 . 1 . . . . . 10 VAL CB . 50993 1 16 . 1 . 1 10 10 VAL N N 15 116.486 0.3 . 1 . . . . . 10 VAL N . 50993 1 17 . 1 . 1 11 11 ASN H H 1 8.207 0.020 . 1 . . . . . 11 ASN H . 50993 1 18 . 1 . 1 11 11 ASN C C 13 179.271 0.3 . 1 . . . . . 11 ASN C . 50993 1 19 . 1 . 1 11 11 ASN CA C 13 53.413 0.3 . 1 . . . . . 11 ASN CA . 50993 1 20 . 1 . 1 11 11 ASN CB C 13 36.277 0.3 . 1 . . . . . 11 ASN CB . 50993 1 21 . 1 . 1 11 11 ASN N N 15 118.731 0.3 . 1 . . . . . 11 ASN N . 50993 1 22 . 1 . 1 12 12 GLN H H 1 8.973 0.020 . 1 . . . . . 12 GLN H . 50993 1 23 . 1 . 1 12 12 GLN C C 13 174.639 0.3 . 1 . . . . . 12 GLN C . 50993 1 24 . 1 . 1 12 12 GLN CA C 13 53.521 0.3 . 1 . . . . . 12 GLN CA . 50993 1 25 . 1 . 1 12 12 GLN CB C 13 27.488 0.3 . 1 . . . . . 12 GLN CB . 50993 1 26 . 1 . 1 12 12 GLN N N 15 120.887 0.3 . 1 . . . . . 12 GLN N . 50993 1 27 . 1 . 1 13 13 PHE H H 1 7.295 0.020 . 1 . . . . . 13 PHE H . 50993 1 28 . 1 . 1 13 13 PHE C C 13 175.965 0.3 . 1 . . . . . 13 PHE C . 50993 1 29 . 1 . 1 13 13 PHE CA C 13 57.552 0.3 . 1 . . . . . 13 PHE CA . 50993 1 30 . 1 . 1 13 13 PHE CB C 13 39.408 0.3 . 1 . . . . . 13 PHE CB . 50993 1 31 . 1 . 1 13 13 PHE N N 15 122.755 0.3 . 1 . . . . . 13 PHE N . 50993 1 32 . 1 . 1 14 14 THR H H 1 9.868 0.020 . 1 . . . . . 14 THR H . 50993 1 33 . 1 . 1 14 14 THR C C 13 173.392 0.3 . 1 . . . . . 14 THR C . 50993 1 34 . 1 . 1 14 14 THR CA C 13 60.735 0.3 . 1 . . . . . 14 THR CA . 50993 1 35 . 1 . 1 14 14 THR CB C 13 71.431 0.3 . 1 . . . . . 14 THR CB . 50993 1 36 . 1 . 1 14 14 THR N N 15 120.081 0.3 . 1 . . . . . 14 THR N . 50993 1 37 . 1 . 1 15 15 GLY H H 1 8.788 0.020 . 1 . . . . . 15 GLY H . 50993 1 38 . 1 . 1 15 15 GLY C C 13 175.344 0.3 . 1 . . . . . 15 GLY C . 50993 1 39 . 1 . 1 15 15 GLY CA C 13 45.956 0.3 . 1 . . . . . 15 GLY CA . 50993 1 40 . 1 . 1 15 15 GLY N N 15 110.932 0.3 . 1 . . . . . 15 GLY N . 50993 1 41 . 1 . 1 16 16 TYR H H 1 8.377 0.020 . 1 . . . . . 16 TYR H . 50993 1 42 . 1 . 1 16 16 TYR C C 13 175.514 0.3 . 1 . . . . . 16 TYR C . 50993 1 43 . 1 . 1 16 16 TYR CA C 13 58.953 0.3 . 1 . . . . . 16 TYR CA . 50993 1 44 . 1 . 1 16 16 TYR CB C 13 40.385 0.3 . 1 . . . . . 16 TYR CB . 50993 1 45 . 1 . 1 16 16 TYR N N 15 118.191 0.3 . 1 . . . . . 16 TYR N . 50993 1 46 . 1 . 1 17 17 LEU H H 1 9.365 0.020 . 1 . . . . . 17 LEU H . 50993 1 47 . 1 . 1 17 17 LEU C C 13 175.641 0.3 . 1 . . . . . 17 LEU C . 50993 1 48 . 1 . 1 17 17 LEU CA C 13 53.874 0.3 . 1 . . . . . 17 LEU CA . 50993 1 49 . 1 . 1 17 17 LEU CB C 13 43.328 0.3 . 1 . . . . . 17 LEU CB . 50993 1 50 . 1 . 1 17 17 LEU N N 15 124.958 0.3 . 1 . . . . . 17 LEU N . 50993 1 51 . 1 . 1 18 18 LYS H H 1 8.923 0.020 . 1 . . . . . 18 LYS H . 50993 1 52 . 1 . 1 18 18 LYS C C 13 175.704 0.3 . 1 . . . . . 18 LYS C . 50993 1 53 . 1 . 1 18 18 LYS CA C 13 57.581 0.3 . 1 . . . . . 18 LYS CA . 50993 1 54 . 1 . 1 18 18 LYS CB C 13 31.741 0.3 . 1 . . . . . 18 LYS CB . 50993 1 55 . 1 . 1 18 18 LYS N N 15 128.791 0.3 . 1 . . . . . 18 LYS N . 50993 1 56 . 1 . 1 19 19 LEU H H 1 8.665 0.020 . 1 . . . . . 19 LEU H . 50993 1 57 . 1 . 1 19 19 LEU C C 13 175.611 0.3 . 1 . . . . . 19 LEU C . 50993 1 58 . 1 . 1 19 19 LEU CA C 13 56.165 0.3 . 1 . . . . . 19 LEU CA . 50993 1 59 . 1 . 1 19 19 LEU CB C 13 42.522 0.3 . 1 . . . . . 19 LEU CB . 50993 1 60 . 1 . 1 19 19 LEU N N 15 127.028 0.3 . 1 . . . . . 19 LEU N . 50993 1 61 . 1 . 1 20 20 THR H H 1 8.188 0.020 . 1 . . . . . 20 THR H . 50993 1 62 . 1 . 1 20 20 THR C C 13 174.091 0.3 . 1 . . . . . 20 THR C . 50993 1 63 . 1 . 1 20 20 THR CA C 13 58.761 0.3 . 1 . . . . . 20 THR CA . 50993 1 64 . 1 . 1 20 20 THR CB C 13 72.562 0.3 . 1 . . . . . 20 THR CB . 50993 1 65 . 1 . 1 20 20 THR N N 15 109.644 0.3 . 1 . . . . . 20 THR N . 50993 1 66 . 1 . 1 21 21 ASP H H 1 8.660 0.020 . 1 . . . . . 21 ASP H . 50993 1 67 . 1 . 1 21 21 ASP C C 13 176.141 0.3 . 1 . . . . . 21 ASP C . 50993 1 68 . 1 . 1 21 21 ASP CA C 13 57.305 0.3 . 1 . . . . . 21 ASP CA . 50993 1 69 . 1 . 1 21 21 ASP CB C 13 40.633 0.3 . 1 . . . . . 21 ASP CB . 50993 1 70 . 1 . 1 21 21 ASP N N 15 115.976 0.3 . 1 . . . . . 21 ASP N . 50993 1 71 . 1 . 1 22 22 ASN H H 1 7.956 0.020 . 1 . . . . . 22 ASN H . 50993 1 72 . 1 . 1 22 22 ASN C C 13 171.862 0.3 . 1 . . . . . 22 ASN C . 50993 1 73 . 1 . 1 22 22 ASN CA C 13 53.290 0.3 . 1 . . . . . 22 ASN CA . 50993 1 74 . 1 . 1 22 22 ASN CB C 13 40.140 0.3 . 1 . . . . . 22 ASN CB . 50993 1 75 . 1 . 1 22 22 ASN N N 15 111.594 0.3 . 1 . . . . . 22 ASN N . 50993 1 76 . 1 . 1 23 23 VAL H H 1 7.046 0.020 . 1 . . . . . 23 VAL H . 50993 1 77 . 1 . 1 23 23 VAL C C 13 170.415 0.3 . 1 . . . . . 23 VAL C . 50993 1 78 . 1 . 1 23 23 VAL CA C 13 61.767 0.3 . 1 . . . . . 23 VAL CA . 50993 1 79 . 1 . 1 23 23 VAL CB C 13 32.947 0.3 . 1 . . . . . 23 VAL CB . 50993 1 80 . 1 . 1 23 23 VAL N N 15 119.608 0.3 . 1 . . . . . 23 VAL N . 50993 1 81 . 1 . 1 24 24 ALA H H 1 8.238 0.020 . 1 . . . . . 24 ALA H . 50993 1 82 . 1 . 1 24 24 ALA C C 13 174.732 0.3 . 1 . . . . . 24 ALA C . 50993 1 83 . 1 . 1 24 24 ALA CA C 13 50.006 0.3 . 1 . . . . . 24 ALA CA . 50993 1 84 . 1 . 1 24 24 ALA CB C 13 22.910 0.3 . 1 . . . . . 24 ALA CB . 50993 1 85 . 1 . 1 24 24 ALA N N 15 131.338 0.3 . 1 . . . . . 24 ALA N . 50993 1 86 . 1 . 1 25 25 ILE H H 1 9.481 0.020 . 1 . . . . . 25 ILE H . 50993 1 87 . 1 . 1 25 25 ILE C C 13 174.783 0.3 . 1 . . . . . 25 ILE C . 50993 1 88 . 1 . 1 25 25 ILE CA C 13 60.031 0.3 . 1 . . . . . 25 ILE CA . 50993 1 89 . 1 . 1 25 25 ILE CB C 13 45.132 0.3 . 1 . . . . . 25 ILE CB . 50993 1 90 . 1 . 1 25 25 ILE N N 15 120.829 0.3 . 1 . . . . . 25 ILE N . 50993 1 91 . 1 . 1 26 26 LYS H H 1 8.979 0.020 . 1 . . . . . 26 LYS H . 50993 1 92 . 1 . 1 26 26 LYS C C 13 172.637 0.3 . 1 . . . . . 26 LYS C . 50993 1 93 . 1 . 1 26 26 LYS CA C 13 56.333 0.3 . 1 . . . . . 26 LYS CA . 50993 1 94 . 1 . 1 26 26 LYS CB C 13 39.198 0.3 . 1 . . . . . 26 LYS CB . 50993 1 95 . 1 . 1 26 26 LYS N N 15 128.182 0.3 . 1 . . . . . 26 LYS N . 50993 1 96 . 1 . 1 27 27 CYS H H 1 8.173 0.020 . 1 . . . . . 27 CYS H . 50993 1 97 . 1 . 1 27 27 CYS C C 13 173.141 0.3 . 1 . . . . . 27 CYS C . 50993 1 98 . 1 . 1 27 27 CYS CA C 13 56.074 0.3 . 1 . . . . . 27 CYS CA . 50993 1 99 . 1 . 1 27 27 CYS CB C 13 24.136 0.3 . 1 . . . . . 27 CYS CB . 50993 1 100 . 1 . 1 27 27 CYS N N 15 126.703 0.3 . 1 . . . . . 27 CYS N . 50993 1 101 . 1 . 1 28 28 VAL H H 1 7.984 0.020 . 1 . . . . . 28 VAL H . 50993 1 102 . 1 . 1 28 28 VAL C C 13 170.973 0.3 . 1 . . . . . 28 VAL C . 50993 1 103 . 1 . 1 28 28 VAL CA C 13 60.566 0.3 . 1 . . . . . 28 VAL CA . 50993 1 104 . 1 . 1 28 28 VAL CB C 13 33.440 0.3 . 1 . . . . . 28 VAL CB . 50993 1 105 . 1 . 1 28 28 VAL N N 15 129.432 0.3 . 1 . . . . . 28 VAL N . 50993 1 106 . 1 . 1 29 29 ASP H H 1 7.988 0.020 . 1 . . . . . 29 ASP H . 50993 1 107 . 1 . 1 29 29 ASP C C 13 177.491 0.3 . 1 . . . . . 29 ASP C . 50993 1 108 . 1 . 1 29 29 ASP CA C 13 54.015 0.3 . 1 . . . . . 29 ASP CA . 50993 1 109 . 1 . 1 29 29 ASP CB C 13 43.067 0.3 . 1 . . . . . 29 ASP CB . 50993 1 110 . 1 . 1 29 29 ASP N N 15 125.554 0.3 . 1 . . . . . 29 ASP N . 50993 1 111 . 1 . 1 30 30 ILE H H 1 8.858 0.020 . 1 . . . . . 30 ILE H . 50993 1 112 . 1 . 1 30 30 ILE C C 13 174.810 0.3 . 1 . . . . . 30 ILE C . 50993 1 113 . 1 . 1 30 30 ILE CA C 13 66.026 0.3 . 1 . . . . . 30 ILE CA . 50993 1 114 . 1 . 1 30 30 ILE CB C 13 38.210 0.3 . 1 . . . . . 30 ILE CB . 50993 1 115 . 1 . 1 30 30 ILE N N 15 129.028 0.3 . 1 . . . . . 30 ILE N . 50993 1 116 . 1 . 1 31 31 VAL H H 1 7.749 0.020 . 1 . . . . . 31 VAL H . 50993 1 117 . 1 . 1 31 31 VAL C C 13 177.741 0.3 . 1 . . . . . 31 VAL C . 50993 1 118 . 1 . 1 31 31 VAL CA C 13 67.121 0.3 . 1 . . . . . 31 VAL CA . 50993 1 119 . 1 . 1 31 31 VAL CB C 13 30.901 0.3 . 1 . . . . . 31 VAL CB . 50993 1 120 . 1 . 1 31 31 VAL N N 15 122.581 0.3 . 1 . . . . . 31 VAL N . 50993 1 121 . 1 . 1 32 32 LYS H H 1 7.408 0.020 . 1 . . . . . 32 LYS H . 50993 1 122 . 1 . 1 32 32 LYS C C 13 180.049 0.3 . 1 . . . . . 32 LYS C . 50993 1 123 . 1 . 1 32 32 LYS CA C 13 58.633 0.3 . 1 . . . . . 32 LYS CA . 50993 1 124 . 1 . 1 32 32 LYS CB C 13 31.902 0.3 . 1 . . . . . 32 LYS CB . 50993 1 125 . 1 . 1 32 32 LYS N N 15 120.074 0.3 . 1 . . . . . 32 LYS N . 50993 1 126 . 1 . 1 33 33 GLU H H 1 8.774 0.020 . 1 . . . . . 33 GLU H . 50993 1 127 . 1 . 1 33 33 GLU C C 13 178.292 0.3 . 1 . . . . . 33 GLU C . 50993 1 128 . 1 . 1 33 33 GLU CA C 13 57.672 0.3 . 1 . . . . . 33 GLU CA . 50993 1 129 . 1 . 1 33 33 GLU CB C 13 28.010 0.3 . 1 . . . . . 33 GLU CB . 50993 1 130 . 1 . 1 33 33 GLU N N 15 120.555 0.3 . 1 . . . . . 33 GLU N . 50993 1 131 . 1 . 1 34 34 ALA H H 1 8.460 0.020 . 1 . . . . . 34 ALA H . 50993 1 132 . 1 . 1 34 34 ALA C C 13 179.874 0.3 . 1 . . . . . 34 ALA C . 50993 1 133 . 1 . 1 34 34 ALA CA C 13 55.472 0.3 . 1 . . . . . 34 ALA CA . 50993 1 134 . 1 . 1 34 34 ALA CB C 13 17.718 0.3 . 1 . . . . . 34 ALA CB . 50993 1 135 . 1 . 1 34 34 ALA N N 15 123.402 0.3 . 1 . . . . . 34 ALA N . 50993 1 136 . 1 . 1 35 35 GLN H H 1 7.777 0.020 . 1 . . . . . 35 GLN H . 50993 1 137 . 1 . 1 35 35 GLN C C 13 177.623 0.3 . 1 . . . . . 35 GLN C . 50993 1 138 . 1 . 1 35 35 GLN CA C 13 58.522 0.3 . 1 . . . . . 35 GLN CA . 50993 1 139 . 1 . 1 35 35 GLN CB C 13 28.150 0.3 . 1 . . . . . 35 GLN CB . 50993 1 140 . 1 . 1 35 35 GLN N N 15 114.418 0.3 . 1 . . . . . 35 GLN N . 50993 1 141 . 1 . 1 36 36 SER H H 1 7.712 0.020 . 1 . . . . . 36 SER H . 50993 1 142 . 1 . 1 36 36 SER C C 13 175.237 0.3 . 1 . . . . . 36 SER C . 50993 1 143 . 1 . 1 36 36 SER CA C 13 60.189 0.3 . 1 . . . . . 36 SER CA . 50993 1 144 . 1 . 1 36 36 SER CB C 13 64.101 0.3 . 1 . . . . . 36 SER CB . 50993 1 145 . 1 . 1 36 36 SER N N 15 113.395 0.3 . 1 . . . . . 36 SER N . 50993 1 146 . 1 . 1 37 37 ALA H H 1 8.869 0.020 . 1 . . . . . 37 ALA H . 50993 1 147 . 1 . 1 37 37 ALA C C 13 177.698 0.3 . 1 . . . . . 37 ALA C . 50993 1 148 . 1 . 1 37 37 ALA CA C 13 52.731 0.3 . 1 . . . . . 37 ALA CA . 50993 1 149 . 1 . 1 37 37 ALA CB C 13 20.272 0.3 . 1 . . . . . 37 ALA CB . 50993 1 150 . 1 . 1 37 37 ALA N N 15 121.756 0.3 . 1 . . . . . 37 ALA N . 50993 1 151 . 1 . 1 38 38 ASN H H 1 7.915 0.020 . 1 . . . . . 38 ASN H . 50993 1 152 . 1 . 1 38 38 ASN C C 13 172.241 0.3 . 1 . . . . . 38 ASN C . 50993 1 153 . 1 . 1 38 38 ASN CA C 13 53.023 0.3 . 1 . . . . . 38 ASN CA . 50993 1 154 . 1 . 1 38 38 ASN CB C 13 37.132 0.3 . 1 . . . . . 38 ASN CB . 50993 1 155 . 1 . 1 38 38 ASN N N 15 112.645 0.3 . 1 . . . . . 38 ASN N . 50993 1 156 . 1 . 1 39 39 PRO C C 13 177.529 0.3 . 1 . . . . . 39 PRO C . 50993 1 157 . 1 . 1 39 39 PRO CA C 13 62.196 0.3 . 1 . . . . . 39 PRO CA . 50993 1 158 . 1 . 1 39 39 PRO CB C 13 32.221 0.3 . 1 . . . . . 39 PRO CB . 50993 1 159 . 1 . 1 40 40 MET H H 1 8.135 0.020 . 1 . . . . . 40 MET H . 50993 1 160 . 1 . 1 40 40 MET C C 13 177.423 0.3 . 1 . . . . . 40 MET C . 50993 1 161 . 1 . 1 40 40 MET CA C 13 57.843 0.3 . 1 . . . . . 40 MET CA . 50993 1 162 . 1 . 1 40 40 MET CB C 13 32.444 0.3 . 1 . . . . . 40 MET CB . 50993 1 163 . 1 . 1 40 40 MET N N 15 120.562 0.3 . 1 . . . . . 40 MET N . 50993 1 164 . 1 . 1 41 41 VAL H H 1 8.880 0.020 . 1 . . . . . 41 VAL H . 50993 1 165 . 1 . 1 41 41 VAL C C 13 173.463 0.3 . 1 . . . . . 41 VAL C . 50993 1 166 . 1 . 1 41 41 VAL CA C 13 61.252 0.3 . 1 . . . . . 41 VAL CA . 50993 1 167 . 1 . 1 41 41 VAL CB C 13 35.489 0.3 . 1 . . . . . 41 VAL CB . 50993 1 168 . 1 . 1 41 41 VAL N N 15 117.881 0.3 . 1 . . . . . 41 VAL N . 50993 1 169 . 1 . 1 42 42 ILE H H 1 8.021 0.020 . 1 . . . . . 42 ILE H . 50993 1 170 . 1 . 1 42 42 ILE C C 13 172.607 0.3 . 1 . . . . . 42 ILE C . 50993 1 171 . 1 . 1 42 42 ILE CA C 13 57.222 0.3 . 1 . . . . . 42 ILE CA . 50993 1 172 . 1 . 1 42 42 ILE CB C 13 43.320 0.3 . 1 . . . . . 42 ILE CB . 50993 1 173 . 1 . 1 42 42 ILE N N 15 124.948 0.3 . 1 . . . . . 42 ILE N . 50993 1 174 . 1 . 1 43 43 VAL H H 1 8.618 0.020 . 1 . . . . . 43 VAL H . 50993 1 175 . 1 . 1 43 43 VAL C C 13 173.203 0.3 . 1 . . . . . 43 VAL C . 50993 1 176 . 1 . 1 43 43 VAL CA C 13 60.244 0.3 . 1 . . . . . 43 VAL CA . 50993 1 177 . 1 . 1 43 43 VAL CB C 13 33.353 0.3 . 1 . . . . . 43 VAL CB . 50993 1 178 . 1 . 1 43 43 VAL N N 15 127.838 0.3 . 1 . . . . . 43 VAL N . 50993 1 179 . 1 . 1 44 44 ASN H H 1 7.887 0.020 . 1 . . . . . 44 ASN H . 50993 1 180 . 1 . 1 44 44 ASN C C 13 175.238 0.3 . 1 . . . . . 44 ASN C . 50993 1 181 . 1 . 1 44 44 ASN CA C 13 49.914 0.3 . 1 . . . . . 44 ASN CA . 50993 1 182 . 1 . 1 44 44 ASN CB C 13 41.833 0.3 . 1 . . . . . 44 ASN CB . 50993 1 183 . 1 . 1 44 44 ASN N N 15 118.266 0.3 . 1 . . . . . 44 ASN N . 50993 1 184 . 1 . 1 45 45 ALA H H 1 6.445 0.020 . 1 . . . . . 45 ALA H . 50993 1 185 . 1 . 1 45 45 ALA C C 13 174.347 0.3 . 1 . . . . . 45 ALA C . 50993 1 186 . 1 . 1 45 45 ALA CA C 13 50.212 0.3 . 1 . . . . . 45 ALA CA . 50993 1 187 . 1 . 1 45 45 ALA CB C 13 17.729 0.3 . 1 . . . . . 45 ALA CB . 50993 1 188 . 1 . 1 45 45 ALA N N 15 131.585 0.3 . 1 . . . . . 45 ALA N . 50993 1 189 . 1 . 1 46 46 ALA H H 1 7.691 0.020 . 1 . . . . . 46 ALA H . 50993 1 190 . 1 . 1 46 46 ALA C C 13 176.564 0.3 . 1 . . . . . 46 ALA C . 50993 1 191 . 1 . 1 46 46 ALA CA C 13 51.121 0.3 . 1 . . . . . 46 ALA CA . 50993 1 192 . 1 . 1 46 46 ALA CB C 13 22.548 0.3 . 1 . . . . . 46 ALA CB . 50993 1 193 . 1 . 1 46 46 ALA N N 15 126.536 0.3 . 1 . . . . . 46 ALA N . 50993 1 194 . 1 . 1 47 47 ASN H H 1 7.447 0.020 . 1 . . . . . 47 ASN H . 50993 1 195 . 1 . 1 47 47 ASN C C 13 177.702 0.3 . 1 . . . . . 47 ASN C . 50993 1 196 . 1 . 1 47 47 ASN CA C 13 51.280 0.3 . 1 . . . . . 47 ASN CA . 50993 1 197 . 1 . 1 47 47 ASN CB C 13 42.111 0.3 . 1 . . . . . 47 ASN CB . 50993 1 198 . 1 . 1 47 47 ASN N N 15 113.101 0.3 . 1 . . . . . 47 ASN N . 50993 1 199 . 1 . 1 48 48 ILE H H 1 8.493 0.020 . 1 . . . . . 48 ILE H . 50993 1 200 . 1 . 1 48 48 ILE C C 13 175.245 0.3 . 1 . . . . . 48 ILE C . 50993 1 201 . 1 . 1 48 48 ILE CA C 13 65.756 0.3 . 1 . . . . . 48 ILE CA . 50993 1 202 . 1 . 1 48 48 ILE CB C 13 37.551 0.3 . 1 . . . . . 48 ILE CB . 50993 1 203 . 1 . 1 48 48 ILE N N 15 110.661 0.3 . 1 . . . . . 48 ILE N . 50993 1 204 . 1 . 1 49 49 HIS H H 1 6.976 0.020 . 1 . . . . . 49 HIS H . 50993 1 205 . 1 . 1 49 49 HIS C C 13 173.038 0.3 . 1 . . . . . 49 HIS C . 50993 1 206 . 1 . 1 49 49 HIS CA C 13 56.325 0.3 . 1 . . . . . 49 HIS CA . 50993 1 207 . 1 . 1 49 49 HIS CB C 13 31.021 0.3 . 1 . . . . . 49 HIS CB . 50993 1 208 . 1 . 1 49 49 HIS N N 15 114.818 0.3 . 1 . . . . . 49 HIS N . 50993 1 209 . 1 . 1 50 50 LEU H H 1 8.086 0.020 . 1 . . . . . 50 LEU H . 50993 1 210 . 1 . 1 50 50 LEU C C 13 173.758 0.3 . 1 . . . . . 50 LEU C . 50993 1 211 . 1 . 1 50 50 LEU CA C 13 54.433 0.3 . 1 . . . . . 50 LEU CA . 50993 1 212 . 1 . 1 50 50 LEU CB C 13 40.210 0.3 . 1 . . . . . 50 LEU CB . 50993 1 213 . 1 . 1 50 50 LEU N N 15 114.498 0.3 . 1 . . . . . 50 LEU N . 50993 1 214 . 1 . 1 51 51 LYS H H 1 7.931 0.020 . 1 . . . . . 51 LYS H . 50993 1 215 . 1 . 1 51 51 LYS C C 13 176.883 0.3 . 1 . . . . . 51 LYS C . 50993 1 216 . 1 . 1 51 51 LYS CA C 13 54.126 0.3 . 1 . . . . . 51 LYS CA . 50993 1 217 . 1 . 1 51 51 LYS CB C 13 31.698 0.3 . 1 . . . . . 51 LYS CB . 50993 1 218 . 1 . 1 51 51 LYS N N 15 115.699 0.3 . 1 . . . . . 51 LYS N . 50993 1 219 . 1 . 1 52 52 HIS H H 1 9.155 0.020 . 1 . . . . . 52 HIS H . 50993 1 220 . 1 . 1 52 52 HIS C C 13 174.773 0.3 . 1 . . . . . 52 HIS C . 50993 1 221 . 1 . 1 52 52 HIS CA C 13 53.914 0.3 . 1 . . . . . 52 HIS CA . 50993 1 222 . 1 . 1 52 52 HIS CB C 13 28.381 0.3 . 1 . . . . . 52 HIS CB . 50993 1 223 . 1 . 1 52 52 HIS N N 15 130.264 0.3 . 1 . . . . . 52 HIS N . 50993 1 224 . 1 . 1 56 56 VAL C C 13 176.503 0.3 . 1 . . . . . 56 VAL C . 50993 1 225 . 1 . 1 56 56 VAL CA C 13 66.023 0.3 . 1 . . . . . 56 VAL CA . 50993 1 226 . 1 . 1 56 56 VAL CB C 13 32.800 0.3 . 1 . . . . . 56 VAL CB . 50993 1 227 . 1 . 1 57 57 ALA H H 1 8.796 0.020 . 1 . . . . . 57 ALA H . 50993 1 228 . 1 . 1 57 57 ALA C C 13 180.785 0.3 . 1 . . . . . 57 ALA C . 50993 1 229 . 1 . 1 57 57 ALA CA C 13 55.313 0.3 . 1 . . . . . 57 ALA CA . 50993 1 230 . 1 . 1 57 57 ALA CB C 13 18.930 0.3 . 1 . . . . . 57 ALA CB . 50993 1 231 . 1 . 1 57 57 ALA N N 15 123.020 0.3 . 1 . . . . . 57 ALA N . 50993 1 232 . 1 . 1 58 58 GLY H H 1 7.681 0.020 . 1 . . . . . 58 GLY H . 50993 1 233 . 1 . 1 58 58 GLY C C 13 176.592 0.3 . 1 . . . . . 58 GLY C . 50993 1 234 . 1 . 1 58 58 GLY CA C 13 46.495 0.3 . 1 . . . . . 58 GLY CA . 50993 1 235 . 1 . 1 58 58 GLY N N 15 104.153 0.3 . 1 . . . . . 58 GLY N . 50993 1 236 . 1 . 1 59 59 ALA H H 1 7.605 0.020 . 1 . . . . . 59 ALA H . 50993 1 237 . 1 . 1 59 59 ALA C C 13 181.345 0.3 . 1 . . . . . 59 ALA C . 50993 1 238 . 1 . 1 59 59 ALA CA C 13 55.092 0.3 . 1 . . . . . 59 ALA CA . 50993 1 239 . 1 . 1 59 59 ALA CB C 13 17.972 0.3 . 1 . . . . . 59 ALA CB . 50993 1 240 . 1 . 1 59 59 ALA N N 15 125.897 0.3 . 1 . . . . . 59 ALA N . 50993 1 241 . 1 . 1 60 60 LEU H H 1 8.876 0.020 . 1 . . . . . 60 LEU H . 50993 1 242 . 1 . 1 60 60 LEU C C 13 178.732 0.3 . 1 . . . . . 60 LEU C . 50993 1 243 . 1 . 1 60 60 LEU CA C 13 58.189 0.3 . 1 . . . . . 60 LEU CA . 50993 1 244 . 1 . 1 60 60 LEU CB C 13 40.657 0.3 . 1 . . . . . 60 LEU CB . 50993 1 245 . 1 . 1 60 60 LEU N N 15 120.132 0.3 . 1 . . . . . 60 LEU N . 50993 1 246 . 1 . 1 61 61 ASN H H 1 8.575 0.020 . 1 . . . . . 61 ASN H . 50993 1 247 . 1 . 1 61 61 ASN C C 13 180.881 0.3 . 1 . . . . . 61 ASN C . 50993 1 248 . 1 . 1 61 61 ASN CA C 13 57.801 0.3 . 1 . . . . . 61 ASN CA . 50993 1 249 . 1 . 1 61 61 ASN CB C 13 40.040 0.3 . 1 . . . . . 61 ASN CB . 50993 1 250 . 1 . 1 61 61 ASN N N 15 114.990 0.3 . 1 . . . . . 61 ASN N . 50993 1 251 . 1 . 1 62 62 LYS H H 1 8.653 0.020 . 1 . . . . . 62 LYS H . 50993 1 252 . 1 . 1 62 62 LYS C C 13 180.244 0.3 . 1 . . . . . 62 LYS C . 50993 1 253 . 1 . 1 62 62 LYS CA C 13 59.792 0.3 . 1 . . . . . 62 LYS CA . 50993 1 254 . 1 . 1 62 62 LYS CB C 13 32.003 0.3 . 1 . . . . . 62 LYS CB . 50993 1 255 . 1 . 1 62 62 LYS N N 15 123.211 0.3 . 1 . . . . . 62 LYS N . 50993 1 256 . 1 . 1 63 63 ALA H H 1 7.891 0.020 . 1 . . . . . 63 ALA H . 50993 1 257 . 1 . 1 63 63 ALA C C 13 178.792 0.3 . 1 . . . . . 63 ALA C . 50993 1 258 . 1 . 1 63 63 ALA CA C 13 54.774 0.3 . 1 . . . . . 63 ALA CA . 50993 1 259 . 1 . 1 63 63 ALA CB C 13 19.121 0.3 . 1 . . . . . 63 ALA CB . 50993 1 260 . 1 . 1 63 63 ALA N N 15 123.001 0.3 . 1 . . . . . 63 ALA N . 50993 1 261 . 1 . 1 64 64 THR H H 1 7.605 0.020 . 1 . . . . . 64 THR H . 50993 1 262 . 1 . 1 64 64 THR C C 13 178.880 0.3 . 1 . . . . . 64 THR C . 50993 1 263 . 1 . 1 64 64 THR CA C 13 61.238 0.3 . 1 . . . . . 64 THR CA . 50993 1 264 . 1 . 1 64 64 THR CB C 13 71.347 0.3 . 1 . . . . . 64 THR CB . 50993 1 265 . 1 . 1 64 64 THR N N 15 106.958 0.3 . 1 . . . . . 64 THR N . 50993 1 266 . 1 . 1 65 65 ASN H H 1 8.601 0.020 . 1 . . . . . 65 ASN H . 50993 1 267 . 1 . 1 65 65 ASN C C 13 175.787 0.3 . 1 . . . . . 65 ASN C . 50993 1 268 . 1 . 1 65 65 ASN CA C 13 54.092 0.3 . 1 . . . . . 65 ASN CA . 50993 1 269 . 1 . 1 65 65 ASN CB C 13 37.254 0.3 . 1 . . . . . 65 ASN CB . 50993 1 270 . 1 . 1 65 65 ASN N N 15 121.636 0.3 . 1 . . . . . 65 ASN N . 50993 1 271 . 1 . 1 66 66 GLY H H 1 7.599 0.020 . 1 . . . . . 66 GLY H . 50993 1 272 . 1 . 1 66 66 GLY C C 13 175.089 0.3 . 1 . . . . . 66 GLY C . 50993 1 273 . 1 . 1 66 66 GLY CA C 13 45.243 0.3 . 1 . . . . . 66 GLY CA . 50993 1 274 . 1 . 1 66 66 GLY N N 15 102.775 0.3 . 1 . . . . . 66 GLY N . 50993 1 275 . 1 . 1 67 67 ALA H H 1 7.735 0.020 . 1 . . . . . 67 ALA H . 50993 1 276 . 1 . 1 67 67 ALA C C 13 180.549 0.3 . 1 . . . . . 67 ALA C . 50993 1 277 . 1 . 1 67 67 ALA CA C 13 54.982 0.3 . 1 . . . . . 67 ALA CA . 50993 1 278 . 1 . 1 67 67 ALA CB C 13 18.525 0.3 . 1 . . . . . 67 ALA CB . 50993 1 279 . 1 . 1 67 67 ALA N N 15 126.673 0.3 . 1 . . . . . 67 ALA N . 50993 1 280 . 1 . 1 68 68 MET H H 1 8.209 0.020 . 1 . . . . . 68 MET H . 50993 1 281 . 1 . 1 68 68 MET C C 13 179.513 0.3 . 1 . . . . . 68 MET C . 50993 1 282 . 1 . 1 68 68 MET CA C 13 59.576 0.3 . 1 . . . . . 68 MET CA . 50993 1 283 . 1 . 1 68 68 MET CB C 13 33.780 0.3 . 1 . . . . . 68 MET CB . 50993 1 284 . 1 . 1 68 68 MET N N 15 117.038 0.3 . 1 . . . . . 68 MET N . 50993 1 285 . 1 . 1 69 69 GLN H H 1 8.148 0.020 . 1 . . . . . 69 GLN H . 50993 1 286 . 1 . 1 69 69 GLN C C 13 176.762 0.3 . 1 . . . . . 69 GLN C . 50993 1 287 . 1 . 1 69 69 GLN CA C 13 57.948 0.3 . 1 . . . . . 69 GLN CA . 50993 1 288 . 1 . 1 69 69 GLN CB C 13 29.673 0.3 . 1 . . . . . 69 GLN CB . 50993 1 289 . 1 . 1 69 69 GLN N N 15 123.340 0.3 . 1 . . . . . 69 GLN N . 50993 1 290 . 1 . 1 70 70 LYS H H 1 7.617 0.020 . 1 . . . . . 70 LYS H . 50993 1 291 . 1 . 1 70 70 LYS C C 13 178.443 0.3 . 1 . . . . . 70 LYS C . 50993 1 292 . 1 . 1 70 70 LYS CA C 13 59.973 0.3 . 1 . . . . . 70 LYS CA . 50993 1 293 . 1 . 1 70 70 LYS CB C 13 32.065 0.3 . 1 . . . . . 70 LYS CB . 50993 1 294 . 1 . 1 70 70 LYS N N 15 120.775 0.3 . 1 . . . . . 70 LYS N . 50993 1 295 . 1 . 1 71 71 GLU H H 1 7.901 0.020 . 1 . . . . . 71 GLU H . 50993 1 296 . 1 . 1 71 71 GLU C C 13 180.167 0.3 . 1 . . . . . 71 GLU C . 50993 1 297 . 1 . 1 71 71 GLU CA C 13 58.765 0.3 . 1 . . . . . 71 GLU CA . 50993 1 298 . 1 . 1 71 71 GLU CB C 13 30.487 0.3 . 1 . . . . . 71 GLU CB . 50993 1 299 . 1 . 1 71 71 GLU N N 15 119.428 0.3 . 1 . . . . . 71 GLU N . 50993 1 300 . 1 . 1 72 72 SER H H 1 8.337 0.020 . 1 . . . . . 72 SER H . 50993 1 301 . 1 . 1 72 72 SER C C 13 174.096 0.3 . 1 . . . . . 72 SER C . 50993 1 302 . 1 . 1 72 72 SER CA C 13 62.848 0.3 . 1 . . . . . 72 SER CA . 50993 1 303 . 1 . 1 72 72 SER N N 15 116.717 0.3 . 1 . . . . . 72 SER N . 50993 1 304 . 1 . 1 73 73 ASP H H 1 8.821 0.020 . 1 . . . . . 73 ASP H . 50993 1 305 . 1 . 1 73 73 ASP C C 13 179.738 0.3 . 1 . . . . . 73 ASP C . 50993 1 306 . 1 . 1 73 73 ASP CA C 13 57.320 0.3 . 1 . . . . . 73 ASP CA . 50993 1 307 . 1 . 1 73 73 ASP CB C 13 39.646 0.3 . 1 . . . . . 73 ASP CB . 50993 1 308 . 1 . 1 73 73 ASP N N 15 123.558 0.3 . 1 . . . . . 73 ASP N . 50993 1 309 . 1 . 1 74 74 ASP H H 1 7.694 0.020 . 1 . . . . . 74 ASP H . 50993 1 310 . 1 . 1 74 74 ASP C C 13 177.998 0.3 . 1 . . . . . 74 ASP C . 50993 1 311 . 1 . 1 74 74 ASP CA C 13 57.378 0.3 . 1 . . . . . 74 ASP CA . 50993 1 312 . 1 . 1 74 74 ASP CB C 13 40.088 0.3 . 1 . . . . . 74 ASP CB . 50993 1 313 . 1 . 1 74 74 ASP N N 15 121.394 0.3 . 1 . . . . . 74 ASP N . 50993 1 314 . 1 . 1 75 75 TYR H H 1 8.122 0.020 . 1 . . . . . 75 TYR H . 50993 1 315 . 1 . 1 75 75 TYR C C 13 178.501 0.3 . 1 . . . . . 75 TYR C . 50993 1 316 . 1 . 1 75 75 TYR CA C 13 62.743 0.3 . 1 . . . . . 75 TYR CA . 50993 1 317 . 1 . 1 75 75 TYR CB C 13 38.126 0.3 . 1 . . . . . 75 TYR CB . 50993 1 318 . 1 . 1 75 75 TYR N N 15 122.112 0.3 . 1 . . . . . 75 TYR N . 50993 1 319 . 1 . 1 76 76 ILE H H 1 8.739 0.020 . 1 . . . . . 76 ILE H . 50993 1 320 . 1 . 1 76 76 ILE C C 13 179.884 0.3 . 1 . . . . . 76 ILE C . 50993 1 321 . 1 . 1 76 76 ILE CA C 13 60.924 0.3 . 1 . . . . . 76 ILE CA . 50993 1 322 . 1 . 1 76 76 ILE CB C 13 35.579 0.3 . 1 . . . . . 76 ILE CB . 50993 1 323 . 1 . 1 76 76 ILE N N 15 122.430 0.3 . 1 . . . . . 76 ILE N . 50993 1 324 . 1 . 1 77 77 LYS H H 1 8.033 0.020 . 1 . . . . . 77 LYS H . 50993 1 325 . 1 . 1 77 77 LYS C C 13 177.873 0.3 . 1 . . . . . 77 LYS C . 50993 1 326 . 1 . 1 77 77 LYS CA C 13 59.619 0.3 . 1 . . . . . 77 LYS CA . 50993 1 327 . 1 . 1 77 77 LYS CB C 13 32.238 0.3 . 1 . . . . . 77 LYS CB . 50993 1 328 . 1 . 1 77 77 LYS N N 15 121.908 0.3 . 1 . . . . . 77 LYS N . 50993 1 329 . 1 . 1 78 78 LEU H H 1 7.169 0.020 . 1 . . . . . 78 LEU H . 50993 1 330 . 1 . 1 78 78 LEU C C 13 178.178 0.3 . 1 . . . . . 78 LEU C . 50993 1 331 . 1 . 1 78 78 LEU CA C 13 56.684 0.3 . 1 . . . . . 78 LEU CA . 50993 1 332 . 1 . 1 78 78 LEU CB C 13 43.530 0.3 . 1 . . . . . 78 LEU CB . 50993 1 333 . 1 . 1 78 78 LEU N N 15 116.112 0.3 . 1 . . . . . 78 LEU N . 50993 1 334 . 1 . 1 79 79 ASN H H 1 8.199 0.020 . 1 . . . . . 79 ASN H . 50993 1 335 . 1 . 1 79 79 ASN C C 13 175.939 0.3 . 1 . . . . . 79 ASN C . 50993 1 336 . 1 . 1 79 79 ASN CA C 13 54.499 0.3 . 1 . . . . . 79 ASN CA . 50993 1 337 . 1 . 1 79 79 ASN CB C 13 41.511 0.3 . 1 . . . . . 79 ASN CB . 50993 1 338 . 1 . 1 79 79 ASN N N 15 114.329 0.3 . 1 . . . . . 79 ASN N . 50993 1 339 . 1 . 1 80 80 GLY H H 1 8.390 0.020 . 1 . . . . . 80 GLY H . 50993 1 340 . 1 . 1 80 80 GLY C C 13 170.011 0.3 . 1 . . . . . 80 GLY C . 50993 1 341 . 1 . 1 80 80 GLY CA C 13 44.422 0.3 . 1 . . . . . 80 GLY CA . 50993 1 342 . 1 . 1 80 80 GLY N N 15 110.635 0.3 . 1 . . . . . 80 GLY N . 50993 1 343 . 1 . 1 81 81 PRO C C 13 177.698 0.3 . 1 . . . . . 81 PRO C . 50993 1 344 . 1 . 1 81 81 PRO CA C 13 62.572 0.3 . 1 . . . . . 81 PRO CA . 50993 1 345 . 1 . 1 81 81 PRO CB C 13 32.292 0.3 . 1 . . . . . 81 PRO CB . 50993 1 346 . 1 . 1 82 82 LEU H H 1 8.478 0.020 . 1 . . . . . 82 LEU H . 50993 1 347 . 1 . 1 82 82 LEU C C 13 174.699 0.3 . 1 . . . . . 82 LEU C . 50993 1 348 . 1 . 1 82 82 LEU CA C 13 55.020 0.3 . 1 . . . . . 82 LEU CA . 50993 1 349 . 1 . 1 82 82 LEU CB C 13 44.043 0.3 . 1 . . . . . 82 LEU CB . 50993 1 350 . 1 . 1 82 82 LEU N N 15 120.182 0.3 . 1 . . . . . 82 LEU N . 50993 1 351 . 1 . 1 83 83 THR H H 1 7.382 0.020 . 1 . . . . . 83 THR H . 50993 1 352 . 1 . 1 83 83 THR C C 13 177.771 0.3 . 1 . . . . . 83 THR C . 50993 1 353 . 1 . 1 83 83 THR CA C 13 59.597 0.3 . 1 . . . . . 83 THR CA . 50993 1 354 . 1 . 1 83 83 THR CB C 13 71.426 0.3 . 1 . . . . . 83 THR CB . 50993 1 355 . 1 . 1 83 83 THR N N 15 108.056 0.3 . 1 . . . . . 83 THR N . 50993 1 356 . 1 . 1 84 84 VAL H H 1 8.441 0.020 . 1 . . . . . 84 VAL H . 50993 1 357 . 1 . 1 84 84 VAL C C 13 176.950 0.3 . 1 . . . . . 84 VAL C . 50993 1 358 . 1 . 1 84 84 VAL CA C 13 65.788 0.3 . 1 . . . . . 84 VAL CA . 50993 1 359 . 1 . 1 84 84 VAL CB C 13 29.936 0.3 . 1 . . . . . 84 VAL CB . 50993 1 360 . 1 . 1 84 84 VAL N N 15 123.656 0.3 . 1 . . . . . 84 VAL N . 50993 1 361 . 1 . 1 85 85 GLY H H 1 8.799 0.020 . 1 . . . . . 85 GLY H . 50993 1 362 . 1 . 1 85 85 GLY C C 13 173.028 0.3 . 1 . . . . . 85 GLY C . 50993 1 363 . 1 . 1 85 85 GLY CA C 13 44.719 0.3 . 1 . . . . . 85 GLY CA . 50993 1 364 . 1 . 1 85 85 GLY N N 15 118.104 0.3 . 1 . . . . . 85 GLY N . 50993 1 365 . 1 . 1 86 86 GLY H H 1 8.453 0.020 . 1 . . . . . 86 GLY H . 50993 1 366 . 1 . 1 86 86 GLY C C 13 171.807 0.3 . 1 . . . . . 86 GLY C . 50993 1 367 . 1 . 1 86 86 GLY CA C 13 43.512 0.3 . 1 . . . . . 86 GLY CA . 50993 1 368 . 1 . 1 86 86 GLY N N 15 109.028 0.3 . 1 . . . . . 86 GLY N . 50993 1 369 . 1 . 1 87 87 SER H H 1 8.079 0.020 . 1 . . . . . 87 SER H . 50993 1 370 . 1 . 1 87 87 SER C C 13 173.651 0.3 . 1 . . . . . 87 SER C . 50993 1 371 . 1 . 1 87 87 SER CA C 13 57.046 0.3 . 1 . . . . . 87 SER CA . 50993 1 372 . 1 . 1 87 87 SER CB C 13 68.900 0.3 . 1 . . . . . 87 SER CB . 50993 1 373 . 1 . 1 87 87 SER N N 15 107.194 0.3 . 1 . . . . . 87 SER N . 50993 1 374 . 1 . 1 88 88 CYS H H 1 8.596 0.020 . 1 . . . . . 88 CYS H . 50993 1 375 . 1 . 1 88 88 CYS C C 13 171.119 0.3 . 1 . . . . . 88 CYS C . 50993 1 376 . 1 . 1 88 88 CYS CA C 13 56.291 0.3 . 1 . . . . . 88 CYS CA . 50993 1 377 . 1 . 1 88 88 CYS CB C 13 30.625 0.3 . 1 . . . . . 88 CYS CB . 50993 1 378 . 1 . 1 88 88 CYS N N 15 112.113 0.3 . 1 . . . . . 88 CYS N . 50993 1 379 . 1 . 1 89 89 LEU H H 1 8.578 0.020 . 1 . . . . . 89 LEU H . 50993 1 380 . 1 . 1 89 89 LEU C C 13 175.372 0.3 . 1 . . . . . 89 LEU C . 50993 1 381 . 1 . 1 89 89 LEU CA C 13 54.145 0.3 . 1 . . . . . 89 LEU CA . 50993 1 382 . 1 . 1 89 89 LEU CB C 13 43.590 0.3 . 1 . . . . . 89 LEU CB . 50993 1 383 . 1 . 1 89 89 LEU N N 15 126.251 0.3 . 1 . . . . . 89 LEU N . 50993 1 384 . 1 . 1 90 90 LEU H H 1 9.092 0.020 . 1 . . . . . 90 LEU H . 50993 1 385 . 1 . 1 90 90 LEU C C 13 176.290 0.3 . 1 . . . . . 90 LEU C . 50993 1 386 . 1 . 1 90 90 LEU CA C 13 53.055 0.3 . 1 . . . . . 90 LEU CA . 50993 1 387 . 1 . 1 90 90 LEU CB C 13 44.513 0.3 . 1 . . . . . 90 LEU CB . 50993 1 388 . 1 . 1 90 90 LEU N N 15 130.198 0.3 . 1 . . . . . 90 LEU N . 50993 1 389 . 1 . 1 91 91 SER H H 1 9.848 0.020 . 1 . . . . . 91 SER H . 50993 1 390 . 1 . 1 91 91 SER C C 13 175.058 0.3 . 1 . . . . . 91 SER C . 50993 1 391 . 1 . 1 91 91 SER CA C 13 59.440 0.3 . 1 . . . . . 91 SER CA . 50993 1 392 . 1 . 1 91 91 SER CB C 13 63.125 0.3 . 1 . . . . . 91 SER CB . 50993 1 393 . 1 . 1 91 91 SER N N 15 117.863 0.3 . 1 . . . . . 91 SER N . 50993 1 394 . 1 . 1 92 92 GLY H H 1 7.256 0.020 . 1 . . . . . 92 GLY H . 50993 1 395 . 1 . 1 92 92 GLY C C 13 173.588 0.3 . 1 . . . . . 92 GLY C . 50993 1 396 . 1 . 1 92 92 GLY CA C 13 45.215 0.3 . 1 . . . . . 92 GLY CA . 50993 1 397 . 1 . 1 92 92 GLY N N 15 111.134 0.3 . 1 . . . . . 92 GLY N . 50993 1 398 . 1 . 1 93 93 HIS H H 1 8.474 0.020 . 1 . . . . . 93 HIS H . 50993 1 399 . 1 . 1 93 93 HIS C C 13 173.833 0.3 . 1 . . . . . 93 HIS C . 50993 1 400 . 1 . 1 93 93 HIS CA C 13 57.794 0.3 . 1 . . . . . 93 HIS CA . 50993 1 401 . 1 . 1 93 93 HIS CB C 13 28.636 0.3 . 1 . . . . . 93 HIS CB . 50993 1 402 . 1 . 1 93 93 HIS N N 15 117.784 0.3 . 1 . . . . . 93 HIS N . 50993 1 403 . 1 . 1 94 94 ASN H H 1 9.146 0.020 . 1 . . . . . 94 ASN H . 50993 1 404 . 1 . 1 94 94 ASN C C 13 174.557 0.3 . 1 . . . . . 94 ASN C . 50993 1 405 . 1 . 1 94 94 ASN CA C 13 53.835 0.3 . 1 . . . . . 94 ASN CA . 50993 1 406 . 1 . 1 94 94 ASN CB C 13 36.235 0.3 . 1 . . . . . 94 ASN CB . 50993 1 407 . 1 . 1 94 94 ASN N N 15 116.435 0.3 . 1 . . . . . 94 ASN N . 50993 1 408 . 1 . 1 95 95 LEU H H 1 8.360 0.020 . 1 . . . . . 95 LEU H . 50993 1 409 . 1 . 1 95 95 LEU C C 13 174.724 0.3 . 1 . . . . . 95 LEU C . 50993 1 410 . 1 . 1 95 95 LEU CA C 13 55.998 0.3 . 1 . . . . . 95 LEU CA . 50993 1 411 . 1 . 1 95 95 LEU CB C 13 44.353 0.3 . 1 . . . . . 95 LEU CB . 50993 1 412 . 1 . 1 95 95 LEU N N 15 120.324 0.3 . 1 . . . . . 95 LEU N . 50993 1 413 . 1 . 1 96 96 ALA H H 1 7.158 0.020 . 1 . . . . . 96 ALA H . 50993 1 414 . 1 . 1 96 96 ALA C C 13 176.408 0.3 . 1 . . . . . 96 ALA C . 50993 1 415 . 1 . 1 96 96 ALA CA C 13 50.160 0.3 . 1 . . . . . 96 ALA CA . 50993 1 416 . 1 . 1 96 96 ALA CB C 13 23.114 0.3 . 1 . . . . . 96 ALA CB . 50993 1 417 . 1 . 1 96 96 ALA N N 15 116.566 0.3 . 1 . . . . . 96 ALA N . 50993 1 418 . 1 . 1 97 97 LYS H H 1 7.304 0.020 . 1 . . . . . 97 LYS H . 50993 1 419 . 1 . 1 97 97 LYS C C 13 179.309 0.3 . 1 . . . . . 97 LYS C . 50993 1 420 . 1 . 1 97 97 LYS CA C 13 59.462 0.3 . 1 . . . . . 97 LYS CA . 50993 1 421 . 1 . 1 97 97 LYS CB C 13 30.904 0.3 . 1 . . . . . 97 LYS CB . 50993 1 422 . 1 . 1 97 97 LYS N N 15 118.070 0.3 . 1 . . . . . 97 LYS N . 50993 1 423 . 1 . 1 98 98 LYS H H 1 8.261 0.020 . 1 . . . . . 98 LYS H . 50993 1 424 . 1 . 1 98 98 LYS C C 13 173.969 0.3 . 1 . . . . . 98 LYS C . 50993 1 425 . 1 . 1 98 98 LYS CA C 13 53.884 0.3 . 1 . . . . . 98 LYS CA . 50993 1 426 . 1 . 1 98 98 LYS CB C 13 36.876 0.3 . 1 . . . . . 98 LYS CB . 50993 1 427 . 1 . 1 98 98 LYS N N 15 117.290 0.3 . 1 . . . . . 98 LYS N . 50993 1 428 . 1 . 1 99 99 CYS H H 1 8.490 0.020 . 1 . . . . . 99 CYS H . 50993 1 429 . 1 . 1 99 99 CYS C C 13 172.538 0.3 . 1 . . . . . 99 CYS C . 50993 1 430 . 1 . 1 99 99 CYS CA C 13 55.442 0.3 . 1 . . . . . 99 CYS CA . 50993 1 431 . 1 . 1 99 99 CYS CB C 13 29.643 0.3 . 1 . . . . . 99 CYS CB . 50993 1 432 . 1 . 1 99 99 CYS N N 15 120.498 0.3 . 1 . . . . . 99 CYS N . 50993 1 433 . 1 . 1 100 100 LEU H H 1 8.901 0.020 . 1 . . . . . 100 LEU H . 50993 1 434 . 1 . 1 100 100 LEU C C 13 176.985 0.3 . 1 . . . . . 100 LEU C . 50993 1 435 . 1 . 1 100 100 LEU CA C 13 52.636 0.3 . 1 . . . . . 100 LEU CA . 50993 1 436 . 1 . 1 100 100 LEU CB C 13 43.073 0.3 . 1 . . . . . 100 LEU CB . 50993 1 437 . 1 . 1 100 100 LEU N N 15 132.218 0.3 . 1 . . . . . 100 LEU N . 50993 1 438 . 1 . 1 101 101 HIS H H 1 9.103 0.020 . 1 . . . . . 101 HIS H . 50993 1 439 . 1 . 1 101 101 HIS C C 13 175.132 0.3 . 1 . . . . . 101 HIS C . 50993 1 440 . 1 . 1 101 101 HIS CA C 13 56.921 0.3 . 1 . . . . . 101 HIS CA . 50993 1 441 . 1 . 1 101 101 HIS CB C 13 31.950 0.3 . 1 . . . . . 101 HIS CB . 50993 1 442 . 1 . 1 101 101 HIS N N 15 130.416 0.3 . 1 . . . . . 101 HIS N . 50993 1 443 . 1 . 1 102 102 VAL H H 1 8.510 0.020 . 1 . . . . . 102 VAL H . 50993 1 444 . 1 . 1 102 102 VAL C C 13 175.117 0.3 . 1 . . . . . 102 VAL C . 50993 1 445 . 1 . 1 102 102 VAL CA C 13 61.166 0.3 . 1 . . . . . 102 VAL CA . 50993 1 446 . 1 . 1 102 102 VAL CB C 13 34.128 0.3 . 1 . . . . . 102 VAL CB . 50993 1 447 . 1 . 1 102 102 VAL N N 15 121.750 0.3 . 1 . . . . . 102 VAL N . 50993 1 448 . 1 . 1 103 103 VAL H H 1 8.402 0.020 . 1 . . . . . 103 VAL H . 50993 1 449 . 1 . 1 103 103 VAL C C 13 176.699 0.3 . 1 . . . . . 103 VAL C . 50993 1 450 . 1 . 1 103 103 VAL CA C 13 60.893 0.3 . 1 . . . . . 103 VAL CA . 50993 1 451 . 1 . 1 103 103 VAL CB C 13 30.935 0.3 . 1 . . . . . 103 VAL CB . 50993 1 452 . 1 . 1 103 103 VAL N N 15 128.644 0.3 . 1 . . . . . 103 VAL N . 50993 1 453 . 1 . 1 104 104 GLY H H 1 8.992 0.020 . 1 . . . . . 104 GLY H . 50993 1 454 . 1 . 1 104 104 GLY CA C 13 42.389 0.3 . 1 . . . . . 104 GLY CA . 50993 1 455 . 1 . 1 104 104 GLY N N 15 114.684 0.3 . 1 . . . . . 104 GLY N . 50993 1 456 . 1 . 1 105 105 PRO C C 13 175.742 0.3 . 1 . . . . . 105 PRO C . 50993 1 457 . 1 . 1 105 105 PRO CA C 13 61.911 0.3 . 1 . . . . . 105 PRO CA . 50993 1 458 . 1 . 1 105 105 PRO CB C 13 32.271 0.3 . 1 . . . . . 105 PRO CB . 50993 1 459 . 1 . 1 106 106 ASN H H 1 9.876 0.020 . 1 . . . . . 106 ASN H . 50993 1 460 . 1 . 1 106 106 ASN C C 13 176.872 0.3 . 1 . . . . . 106 ASN C . 50993 1 461 . 1 . 1 106 106 ASN CA C 13 50.824 0.3 . 1 . . . . . 106 ASN CA . 50993 1 462 . 1 . 1 106 106 ASN CB C 13 36.997 0.3 . 1 . . . . . 106 ASN CB . 50993 1 463 . 1 . 1 106 106 ASN N N 15 119.985 0.3 . 1 . . . . . 106 ASN N . 50993 1 464 . 1 . 1 107 107 LEU H H 1 9.034 0.020 . 1 . . . . . 107 LEU H . 50993 1 465 . 1 . 1 107 107 LEU C C 13 181.001 0.3 . 1 . . . . . 107 LEU C . 50993 1 466 . 1 . 1 107 107 LEU CA C 13 57.645 0.3 . 1 . . . . . 107 LEU CA . 50993 1 467 . 1 . 1 107 107 LEU CB C 13 40.352 0.3 . 1 . . . . . 107 LEU CB . 50993 1 468 . 1 . 1 107 107 LEU N N 15 127.799 0.3 . 1 . . . . . 107 LEU N . 50993 1 469 . 1 . 1 108 108 ASN H H 1 7.882 0.020 . 1 . . . . . 108 ASN H . 50993 1 470 . 1 . 1 108 108 ASN C C 13 175.653 0.3 . 1 . . . . . 108 ASN C . 50993 1 471 . 1 . 1 108 108 ASN CA C 13 55.106 0.3 . 1 . . . . . 108 ASN CA . 50993 1 472 . 1 . 1 108 108 ASN CB C 13 38.280 0.3 . 1 . . . . . 108 ASN CB . 50993 1 473 . 1 . 1 108 108 ASN N N 15 117.295 0.3 . 1 . . . . . 108 ASN N . 50993 1 474 . 1 . 1 109 109 ALA H H 1 7.155 0.020 . 1 . . . . . 109 ALA H . 50993 1 475 . 1 . 1 109 109 ALA C C 13 177.520 0.3 . 1 . . . . . 109 ALA C . 50993 1 476 . 1 . 1 109 109 ALA CA C 13 50.743 0.3 . 1 . . . . . 109 ALA CA . 50993 1 477 . 1 . 1 109 109 ALA CB C 13 19.312 0.3 . 1 . . . . . 109 ALA CB . 50993 1 478 . 1 . 1 109 109 ALA N N 15 121.674 0.3 . 1 . . . . . 109 ALA N . 50993 1 479 . 1 . 1 110 110 GLY H H 1 7.646 0.020 . 1 . . . . . 110 GLY H . 50993 1 480 . 1 . 1 110 110 GLY C C 13 174.615 0.3 . 1 . . . . . 110 GLY C . 50993 1 481 . 1 . 1 110 110 GLY CA C 13 45.726 0.3 . 1 . . . . . 110 GLY CA . 50993 1 482 . 1 . 1 110 110 GLY N N 15 106.434 0.3 . 1 . . . . . 110 GLY N . 50993 1 483 . 1 . 1 111 111 GLU H H 1 7.296 0.020 . 1 . . . . . 111 GLU H . 50993 1 484 . 1 . 1 111 111 GLU C C 13 175.842 0.3 . 1 . . . . . 111 GLU C . 50993 1 485 . 1 . 1 111 111 GLU CA C 13 55.935 0.3 . 1 . . . . . 111 GLU CA . 50993 1 486 . 1 . 1 111 111 GLU CB C 13 29.529 0.3 . 1 . . . . . 111 GLU CB . 50993 1 487 . 1 . 1 111 111 GLU N N 15 119.342 0.3 . 1 . . . . . 111 GLU N . 50993 1 488 . 1 . 1 112 112 ASP H H 1 8.160 0.020 . 1 . . . . . 112 ASP H . 50993 1 489 . 1 . 1 112 112 ASP C C 13 177.501 0.3 . 1 . . . . . 112 ASP C . 50993 1 490 . 1 . 1 112 112 ASP CA C 13 55.034 0.3 . 1 . . . . . 112 ASP CA . 50993 1 491 . 1 . 1 112 112 ASP CB C 13 42.655 0.3 . 1 . . . . . 112 ASP CB . 50993 1 492 . 1 . 1 112 112 ASP N N 15 121.108 0.3 . 1 . . . . . 112 ASP N . 50993 1 493 . 1 . 1 113 113 ILE H H 1 8.625 0.020 . 1 . . . . . 113 ILE H . 50993 1 494 . 1 . 1 113 113 ILE C C 13 177.555 0.3 . 1 . . . . . 113 ILE C . 50993 1 495 . 1 . 1 113 113 ILE CA C 13 62.246 0.3 . 1 . . . . . 113 ILE CA . 50993 1 496 . 1 . 1 113 113 ILE CB C 13 38.206 0.3 . 1 . . . . . 113 ILE CB . 50993 1 497 . 1 . 1 113 113 ILE N N 15 127.409 0.3 . 1 . . . . . 113 ILE N . 50993 1 498 . 1 . 1 114 114 GLN H H 1 9.229 0.020 . 1 . . . . . 114 GLN H . 50993 1 499 . 1 . 1 114 114 GLN C C 13 178.949 0.3 . 1 . . . . . 114 GLN C . 50993 1 500 . 1 . 1 114 114 GLN CA C 13 58.634 0.3 . 1 . . . . . 114 GLN CA . 50993 1 501 . 1 . 1 114 114 GLN CB C 13 28.122 0.3 . 1 . . . . . 114 GLN CB . 50993 1 502 . 1 . 1 114 114 GLN N N 15 124.325 0.3 . 1 . . . . . 114 GLN N . 50993 1 503 . 1 . 1 115 115 LEU H H 1 8.085 0.020 . 1 . . . . . 115 LEU H . 50993 1 504 . 1 . 1 115 115 LEU C C 13 177.669 0.3 . 1 . . . . . 115 LEU C . 50993 1 505 . 1 . 1 115 115 LEU CA C 13 55.995 0.3 . 1 . . . . . 115 LEU CA . 50993 1 506 . 1 . 1 115 115 LEU CB C 13 41.404 0.3 . 1 . . . . . 115 LEU CB . 50993 1 507 . 1 . 1 115 115 LEU N N 15 117.709 0.3 . 1 . . . . . 115 LEU N . 50993 1 508 . 1 . 1 116 116 LEU H H 1 8.356 0.020 . 1 . . . . . 116 LEU H . 50993 1 509 . 1 . 1 116 116 LEU C C 13 177.707 0.3 . 1 . . . . . 116 LEU C . 50993 1 510 . 1 . 1 116 116 LEU CA C 13 57.201 0.3 . 1 . . . . . 116 LEU CA . 50993 1 511 . 1 . 1 116 116 LEU CB C 13 42.580 0.3 . 1 . . . . . 116 LEU CB . 50993 1 512 . 1 . 1 116 116 LEU N N 15 123.208 0.3 . 1 . . . . . 116 LEU N . 50993 1 513 . 1 . 1 117 117 LYS H H 1 7.427 0.020 . 1 . . . . . 117 LYS H . 50993 1 514 . 1 . 1 117 117 LYS C C 13 177.430 0.3 . 1 . . . . . 117 LYS C . 50993 1 515 . 1 . 1 117 117 LYS CA C 13 60.229 0.3 . 1 . . . . . 117 LYS CA . 50993 1 516 . 1 . 1 117 117 LYS CB C 13 31.862 0.3 . 1 . . . . . 117 LYS CB . 50993 1 517 . 1 . 1 117 117 LYS N N 15 119.684 0.3 . 1 . . . . . 117 LYS N . 50993 1 518 . 1 . 1 118 118 ALA H H 1 6.790 0.020 . 1 . . . . . 118 ALA H . 50993 1 519 . 1 . 1 118 118 ALA C C 13 179.665 0.3 . 1 . . . . . 118 ALA C . 50993 1 520 . 1 . 1 118 118 ALA CA C 13 54.851 0.3 . 1 . . . . . 118 ALA CA . 50993 1 521 . 1 . 1 118 118 ALA CB C 13 17.521 0.3 . 1 . . . . . 118 ALA CB . 50993 1 522 . 1 . 1 118 118 ALA N N 15 119.877 0.3 . 1 . . . . . 118 ALA N . 50993 1 523 . 1 . 1 119 119 ALA H H 1 8.106 0.020 . 1 . . . . . 119 ALA H . 50993 1 524 . 1 . 1 119 119 ALA C C 13 180.472 0.3 . 1 . . . . . 119 ALA C . 50993 1 525 . 1 . 1 119 119 ALA CA C 13 54.584 0.3 . 1 . . . . . 119 ALA CA . 50993 1 526 . 1 . 1 119 119 ALA CB C 13 18.032 0.3 . 1 . . . . . 119 ALA CB . 50993 1 527 . 1 . 1 119 119 ALA N N 15 118.563 0.3 . 1 . . . . . 119 ALA N . 50993 1 528 . 1 . 1 120 120 TYR H H 1 7.993 0.020 . 1 . . . . . 120 TYR H . 50993 1 529 . 1 . 1 120 120 TYR C C 13 178.485 0.3 . 1 . . . . . 120 TYR C . 50993 1 530 . 1 . 1 120 120 TYR CA C 13 62.479 0.3 . 1 . . . . . 120 TYR CA . 50993 1 531 . 1 . 1 120 120 TYR CB C 13 37.576 0.3 . 1 . . . . . 120 TYR CB . 50993 1 532 . 1 . 1 120 120 TYR N N 15 116.218 0.3 . 1 . . . . . 120 TYR N . 50993 1 533 . 1 . 1 121 121 GLU H H 1 8.385 0.020 . 1 . . . . . 121 GLU H . 50993 1 534 . 1 . 1 121 121 GLU C C 13 179.866 0.3 . 1 . . . . . 121 GLU C . 50993 1 535 . 1 . 1 121 121 GLU CA C 13 59.273 0.3 . 1 . . . . . 121 GLU CA . 50993 1 536 . 1 . 1 121 121 GLU CB C 13 28.677 0.3 . 1 . . . . . 121 GLU CB . 50993 1 537 . 1 . 1 121 121 GLU N N 15 122.161 0.3 . 1 . . . . . 121 GLU N . 50993 1 538 . 1 . 1 122 122 ASN H H 1 7.364 0.020 . 1 . . . . . 122 ASN H . 50993 1 539 . 1 . 1 122 122 ASN C C 13 177.086 0.3 . 1 . . . . . 122 ASN C . 50993 1 540 . 1 . 1 122 122 ASN CA C 13 56.609 0.3 . 1 . . . . . 122 ASN CA . 50993 1 541 . 1 . 1 122 122 ASN CB C 13 39.749 0.3 . 1 . . . . . 122 ASN CB . 50993 1 542 . 1 . 1 122 122 ASN N N 15 113.304 0.3 . 1 . . . . . 122 ASN N . 50993 1 543 . 1 . 1 123 123 PHE H H 1 8.929 0.020 . 1 . . . . . 123 PHE H . 50993 1 544 . 1 . 1 123 123 PHE C C 13 176.872 0.3 . 1 . . . . . 123 PHE C . 50993 1 545 . 1 . 1 123 123 PHE CA C 13 58.549 0.3 . 1 . . . . . 123 PHE CA . 50993 1 546 . 1 . 1 123 123 PHE CB C 13 37.509 0.3 . 1 . . . . . 123 PHE CB . 50993 1 547 . 1 . 1 123 123 PHE N N 15 120.753 0.3 . 1 . . . . . 123 PHE N . 50993 1 548 . 1 . 1 124 124 ASN H H 1 7.465 0.020 . 1 . . . . . 124 ASN H . 50993 1 549 . 1 . 1 124 124 ASN C C 13 175.069 0.3 . 1 . . . . . 124 ASN C . 50993 1 550 . 1 . 1 124 124 ASN CA C 13 54.750 0.3 . 1 . . . . . 124 ASN CA . 50993 1 551 . 1 . 1 124 124 ASN CB C 13 37.782 0.3 . 1 . . . . . 124 ASN CB . 50993 1 552 . 1 . 1 124 124 ASN N N 15 112.655 0.3 . 1 . . . . . 124 ASN N . 50993 1 553 . 1 . 1 125 125 SER H H 1 7.447 0.020 . 1 . . . . . 125 SER H . 50993 1 554 . 1 . 1 125 125 SER C C 13 173.254 0.3 . 1 . . . . . 125 SER C . 50993 1 555 . 1 . 1 125 125 SER CA C 13 59.150 0.3 . 1 . . . . . 125 SER CA . 50993 1 556 . 1 . 1 125 125 SER CB C 13 64.449 0.3 . 1 . . . . . 125 SER CB . 50993 1 557 . 1 . 1 125 125 SER N N 15 113.888 0.3 . 1 . . . . . 125 SER N . 50993 1 558 . 1 . 1 126 126 GLN H H 1 7.676 0.020 . 1 . . . . . 126 GLN H . 50993 1 559 . 1 . 1 126 126 GLN C C 13 173.843 0.3 . 1 . . . . . 126 GLN C . 50993 1 560 . 1 . 1 126 126 GLN CA C 13 52.500 0.3 . 1 . . . . . 126 GLN CA . 50993 1 561 . 1 . 1 126 126 GLN CB C 13 30.774 0.3 . 1 . . . . . 126 GLN CB . 50993 1 562 . 1 . 1 126 126 GLN N N 15 120.120 0.3 . 1 . . . . . 126 GLN N . 50993 1 563 . 1 . 1 127 127 ASP H H 1 8.254 0.020 . 1 . . . . . 127 ASP H . 50993 1 564 . 1 . 1 127 127 ASP C C 13 176.917 0.3 . 1 . . . . . 127 ASP C . 50993 1 565 . 1 . 1 127 127 ASP CA C 13 57.985 0.3 . 1 . . . . . 127 ASP CA . 50993 1 566 . 1 . 1 127 127 ASP CB C 13 41.712 0.3 . 1 . . . . . 127 ASP CB . 50993 1 567 . 1 . 1 127 127 ASP N N 15 118.719 0.3 . 1 . . . . . 127 ASP N . 50993 1 568 . 1 . 1 128 128 ILE H H 1 7.751 0.020 . 1 . . . . . 128 ILE H . 50993 1 569 . 1 . 1 128 128 ILE C C 13 176.515 0.3 . 1 . . . . . 128 ILE C . 50993 1 570 . 1 . 1 128 128 ILE CA C 13 60.545 0.3 . 1 . . . . . 128 ILE CA . 50993 1 571 . 1 . 1 128 128 ILE CB C 13 41.919 0.3 . 1 . . . . . 128 ILE CB . 50993 1 572 . 1 . 1 128 128 ILE N N 15 116.599 0.3 . 1 . . . . . 128 ILE N . 50993 1 573 . 1 . 1 129 129 LEU H H 1 8.847 0.020 . 1 . . . . . 129 LEU H . 50993 1 574 . 1 . 1 129 129 LEU C C 13 173.392 0.3 . 1 . . . . . 129 LEU C . 50993 1 575 . 1 . 1 129 129 LEU CA C 13 55.023 0.3 . 1 . . . . . 129 LEU CA . 50993 1 576 . 1 . 1 129 129 LEU CB C 13 45.764 0.3 . 1 . . . . . 129 LEU CB . 50993 1 577 . 1 . 1 129 129 LEU N N 15 127.352 0.3 . 1 . . . . . 129 LEU N . 50993 1 578 . 1 . 1 130 130 LEU H H 1 7.869 0.020 . 1 . . . . . 130 LEU H . 50993 1 579 . 1 . 1 130 130 LEU C C 13 174.333 0.3 . 1 . . . . . 130 LEU C . 50993 1 580 . 1 . 1 130 130 LEU CA C 13 53.815 0.3 . 1 . . . . . 130 LEU CA . 50993 1 581 . 1 . 1 130 130 LEU CB C 13 44.233 0.3 . 1 . . . . . 130 LEU CB . 50993 1 582 . 1 . 1 130 130 LEU N N 15 123.382 0.3 . 1 . . . . . 130 LEU N . 50993 1 583 . 1 . 1 131 131 ALA H H 1 9.638 0.020 . 1 . . . . . 131 ALA H . 50993 1 584 . 1 . 1 131 131 ALA C C 13 173.287 0.3 . 1 . . . . . 131 ALA C . 50993 1 585 . 1 . 1 131 131 ALA CA C 13 49.853 0.3 . 1 . . . . . 131 ALA CA . 50993 1 586 . 1 . 1 131 131 ALA CB C 13 23.566 0.3 . 1 . . . . . 131 ALA CB . 50993 1 587 . 1 . 1 131 131 ALA N N 15 129.020 0.3 . 1 . . . . . 131 ALA N . 50993 1 588 . 1 . 1 132 132 PRO C C 13 174.994 0.3 . 1 . . . . . 132 PRO C . 50993 1 589 . 1 . 1 132 132 PRO CA C 13 60.984 0.3 . 1 . . . . . 132 PRO CA . 50993 1 590 . 1 . 1 132 132 PRO CB C 13 32.112 0.3 . 1 . . . . . 132 PRO CB . 50993 1 591 . 1 . 1 133 133 LEU H H 1 8.377 0.020 . 1 . . . . . 133 LEU H . 50993 1 592 . 1 . 1 133 133 LEU C C 13 178.094 0.3 . 1 . . . . . 133 LEU C . 50993 1 593 . 1 . 1 133 133 LEU CA C 13 54.415 0.3 . 1 . . . . . 133 LEU CA . 50993 1 594 . 1 . 1 133 133 LEU CB C 13 41.892 0.3 . 1 . . . . . 133 LEU CB . 50993 1 595 . 1 . 1 133 133 LEU N N 15 113.769 0.3 . 1 . . . . . 133 LEU N . 50993 1 596 . 1 . 1 134 134 LEU H H 1 7.465 0.020 . 1 . . . . . 134 LEU H . 50993 1 597 . 1 . 1 134 134 LEU C C 13 177.809 0.3 . 1 . . . . . 134 LEU C . 50993 1 598 . 1 . 1 134 134 LEU CA C 13 54.636 0.3 . 1 . . . . . 134 LEU CA . 50993 1 599 . 1 . 1 134 134 LEU CB C 13 42.983 0.3 . 1 . . . . . 134 LEU CB . 50993 1 600 . 1 . 1 134 134 LEU N N 15 123.027 0.3 . 1 . . . . . 134 LEU N . 50993 1 601 . 1 . 1 135 135 SER H H 1 9.500 0.020 . 1 . . . . . 135 SER H . 50993 1 602 . 1 . 1 135 135 SER C C 13 170.740 0.3 . 1 . . . . . 135 SER C . 50993 1 603 . 1 . 1 135 135 SER CA C 13 63.694 0.3 . 1 . . . . . 135 SER CA . 50993 1 604 . 1 . 1 135 135 SER CB C 13 60.844 0.3 . 1 . . . . . 135 SER CB . 50993 1 605 . 1 . 1 135 135 SER N N 15 112.822 0.3 . 1 . . . . . 135 SER N . 50993 1 606 . 1 . 1 136 136 ALA H H 1 6.964 0.020 . 1 . . . . . 136 ALA H . 50993 1 607 . 1 . 1 136 136 ALA C C 13 178.125 0.3 . 1 . . . . . 136 ALA C . 50993 1 608 . 1 . 1 136 136 ALA CA C 13 50.926 0.3 . 1 . . . . . 136 ALA CA . 50993 1 609 . 1 . 1 136 136 ALA CB C 13 19.114 0.3 . 1 . . . . . 136 ALA CB . 50993 1 610 . 1 . 1 136 136 ALA N N 15 120.854 0.3 . 1 . . . . . 136 ALA N . 50993 1 611 . 1 . 1 137 137 GLY H H 1 9.023 0.020 . 1 . . . . . 137 GLY H . 50993 1 612 . 1 . 1 137 137 GLY CA C 13 46.311 0.3 . 1 . . . . . 137 GLY CA . 50993 1 613 . 1 . 1 137 137 GLY N N 15 111.136 0.3 . 1 . . . . . 137 GLY N . 50993 1 614 . 1 . 1 138 138 ILE C C 13 176.522 0.3 . 1 . . . . . 138 ILE C . 50993 1 615 . 1 . 1 138 138 ILE CA C 13 63.987 0.3 . 1 . . . . . 138 ILE CA . 50993 1 616 . 1 . 1 138 138 ILE CB C 13 38.357 0.3 . 1 . . . . . 138 ILE CB . 50993 1 617 . 1 . 1 139 139 PHE H H 1 7.731 0.020 . 1 . . . . . 139 PHE H . 50993 1 618 . 1 . 1 139 139 PHE C C 13 177.993 0.3 . 1 . . . . . 139 PHE C . 50993 1 619 . 1 . 1 139 139 PHE CA C 13 57.020 0.3 . 1 . . . . . 139 PHE CA . 50993 1 620 . 1 . 1 139 139 PHE CB C 13 38.634 0.3 . 1 . . . . . 139 PHE CB . 50993 1 621 . 1 . 1 139 139 PHE N N 15 121.113 0.3 . 1 . . . . . 139 PHE N . 50993 1 622 . 1 . 1 140 140 GLY H H 1 7.706 0.020 . 1 . . . . . 140 GLY H . 50993 1 623 . 1 . 1 140 140 GLY C C 13 174.448 0.3 . 1 . . . . . 140 GLY C . 50993 1 624 . 1 . 1 140 140 GLY CA C 13 47.402 0.3 . 1 . . . . . 140 GLY CA . 50993 1 625 . 1 . 1 140 140 GLY N N 15 103.457 0.3 . 1 . . . . . 140 GLY N . 50993 1 626 . 1 . 1 141 141 ALA H H 1 9.056 0.020 . 1 . . . . . 141 ALA H . 50993 1 627 . 1 . 1 141 141 ALA C C 13 177.866 0.3 . 1 . . . . . 141 ALA C . 50993 1 628 . 1 . 1 141 141 ALA CA C 13 51.549 0.3 . 1 . . . . . 141 ALA CA . 50993 1 629 . 1 . 1 141 141 ALA CB C 13 18.225 0.3 . 1 . . . . . 141 ALA CB . 50993 1 630 . 1 . 1 141 141 ALA N N 15 123.322 0.3 . 1 . . . . . 141 ALA N . 50993 1 631 . 1 . 1 142 142 LYS H H 1 8.970 0.020 . 1 . . . . . 142 LYS H . 50993 1 632 . 1 . 1 142 142 LYS C C 13 176.667 0.3 . 1 . . . . . 142 LYS C . 50993 1 633 . 1 . 1 142 142 LYS CA C 13 54.457 0.3 . 1 . . . . . 142 LYS CA . 50993 1 634 . 1 . 1 142 142 LYS CB C 13 31.456 0.3 . 1 . . . . . 142 LYS CB . 50993 1 635 . 1 . 1 142 142 LYS N N 15 123.367 0.3 . 1 . . . . . 142 LYS N . 50993 1 636 . 1 . 1 143 143 PRO C C 13 177.477 0.3 . 1 . . . . . 143 PRO C . 50993 1 637 . 1 . 1 143 143 PRO CA C 13 66.246 0.3 . 1 . . . . . 143 PRO CA . 50993 1 638 . 1 . 1 143 143 PRO CB C 13 31.904 0.3 . 1 . . . . . 143 PRO CB . 50993 1 639 . 1 . 1 144 144 LEU H H 1 8.712 0.020 . 1 . . . . . 144 LEU H . 50993 1 640 . 1 . 1 144 144 LEU C C 13 177.998 0.3 . 1 . . . . . 144 LEU C . 50993 1 641 . 1 . 1 144 144 LEU CA C 13 58.253 0.3 . 1 . . . . . 144 LEU CA . 50993 1 642 . 1 . 1 144 144 LEU CB C 13 41.571 0.3 . 1 . . . . . 144 LEU CB . 50993 1 643 . 1 . 1 144 144 LEU N N 15 115.526 0.3 . 1 . . . . . 144 LEU N . 50993 1 644 . 1 . 1 145 145 GLN H H 1 6.733 0.020 . 1 . . . . . 145 GLN H . 50993 1 645 . 1 . 1 145 145 GLN C C 13 177.880 0.3 . 1 . . . . . 145 GLN C . 50993 1 646 . 1 . 1 145 145 GLN CA C 13 58.590 0.3 . 1 . . . . . 145 GLN CA . 50993 1 647 . 1 . 1 145 145 GLN CB C 13 28.448 0.3 . 1 . . . . . 145 GLN CB . 50993 1 648 . 1 . 1 145 145 GLN N N 15 116.728 0.3 . 1 . . . . . 145 GLN N . 50993 1 649 . 1 . 1 146 146 SER H H 1 7.665 0.020 . 1 . . . . . 146 SER H . 50993 1 650 . 1 . 1 146 146 SER C C 13 176.598 0.3 . 1 . . . . . 146 SER C . 50993 1 651 . 1 . 1 146 146 SER CA C 13 61.073 0.3 . 1 . . . . . 146 SER CA . 50993 1 652 . 1 . 1 146 146 SER CB C 13 63.442 0.3 . 1 . . . . . 146 SER CB . 50993 1 653 . 1 . 1 146 146 SER N N 15 110.356 0.3 . 1 . . . . . 146 SER N . 50993 1 654 . 1 . 1 147 147 LEU H H 1 8.485 0.020 . 1 . . . . . 147 LEU H . 50993 1 655 . 1 . 1 147 147 LEU C C 13 177.784 0.3 . 1 . . . . . 147 LEU C . 50993 1 656 . 1 . 1 147 147 LEU CA C 13 57.727 0.3 . 1 . . . . . 147 LEU CA . 50993 1 657 . 1 . 1 147 147 LEU CB C 13 41.937 0.3 . 1 . . . . . 147 LEU CB . 50993 1 658 . 1 . 1 147 147 LEU N N 15 119.334 0.3 . 1 . . . . . 147 LEU N . 50993 1 659 . 1 . 1 148 148 GLN H H 1 8.579 0.020 . 1 . . . . . 148 GLN H . 50993 1 660 . 1 . 1 148 148 GLN C C 13 178.653 0.3 . 1 . . . . . 148 GLN C . 50993 1 661 . 1 . 1 148 148 GLN CA C 13 59.663 0.3 . 1 . . . . . 148 GLN CA . 50993 1 662 . 1 . 1 148 148 GLN CB C 13 27.899 0.3 . 1 . . . . . 148 GLN CB . 50993 1 663 . 1 . 1 148 148 GLN N N 15 117.556 0.3 . 1 . . . . . 148 GLN N . 50993 1 664 . 1 . 1 149 149 VAL H H 1 7.977 0.020 . 1 . . . . . 149 VAL H . 50993 1 665 . 1 . 1 149 149 VAL C C 13 178.481 0.3 . 1 . . . . . 149 VAL C . 50993 1 666 . 1 . 1 149 149 VAL CA C 13 66.781 0.3 . 1 . . . . . 149 VAL CA . 50993 1 667 . 1 . 1 149 149 VAL CB C 13 31.049 0.3 . 1 . . . . . 149 VAL CB . 50993 1 668 . 1 . 1 149 149 VAL N N 15 118.406 0.3 . 1 . . . . . 149 VAL N . 50993 1 669 . 1 . 1 150 150 CYS H H 1 7.824 0.020 . 1 . . . . . 150 CYS H . 50993 1 670 . 1 . 1 150 150 CYS C C 13 175.997 0.3 . 1 . . . . . 150 CYS C . 50993 1 671 . 1 . 1 150 150 CYS CA C 13 62.901 0.3 . 1 . . . . . 150 CYS CA . 50993 1 672 . 1 . 1 150 150 CYS CB C 13 25.456 0.3 . 1 . . . . . 150 CYS CB . 50993 1 673 . 1 . 1 150 150 CYS N N 15 123.703 0.3 . 1 . . . . . 150 CYS N . 50993 1 674 . 1 . 1 151 151 VAL H H 1 8.304 0.020 . 1 . . . . . 151 VAL H . 50993 1 675 . 1 . 1 151 151 VAL C C 13 177.997 0.3 . 1 . . . . . 151 VAL C . 50993 1 676 . 1 . 1 151 151 VAL CA C 13 66.036 0.3 . 1 . . . . . 151 VAL CA . 50993 1 677 . 1 . 1 151 151 VAL CB C 13 31.698 0.3 . 1 . . . . . 151 VAL CB . 50993 1 678 . 1 . 1 151 151 VAL N N 15 115.350 0.3 . 1 . . . . . 151 VAL N . 50993 1 679 . 1 . 1 152 152 GLN H H 1 7.613 0.020 . 1 . . . . . 152 GLN H . 50993 1 680 . 1 . 1 152 152 GLN C C 13 176.760 0.3 . 1 . . . . . 152 GLN C . 50993 1 681 . 1 . 1 152 152 GLN CA C 13 57.113 0.3 . 1 . . . . . 152 GLN CA . 50993 1 682 . 1 . 1 152 152 GLN CB C 13 29.430 0.3 . 1 . . . . . 152 GLN CB . 50993 1 683 . 1 . 1 152 152 GLN N N 15 115.435 0.3 . 1 . . . . . 152 GLN N . 50993 1 684 . 1 . 1 153 153 THR H H 1 7.611 0.020 . 1 . . . . . 153 THR H . 50993 1 685 . 1 . 1 153 153 THR C C 13 174.430 0.3 . 1 . . . . . 153 THR C . 50993 1 686 . 1 . 1 153 153 THR CA C 13 65.019 0.3 . 1 . . . . . 153 THR CA . 50993 1 687 . 1 . 1 153 153 THR CB C 13 70.997 0.3 . 1 . . . . . 153 THR CB . 50993 1 688 . 1 . 1 153 153 THR N N 15 114.034 0.3 . 1 . . . . . 153 THR N . 50993 1 689 . 1 . 1 154 154 VAL H H 1 8.423 0.020 . 1 . . . . . 154 VAL H . 50993 1 690 . 1 . 1 154 154 VAL C C 13 176.395 0.3 . 1 . . . . . 154 VAL C . 50993 1 691 . 1 . 1 154 154 VAL CA C 13 64.274 0.3 . 1 . . . . . 154 VAL CA . 50993 1 692 . 1 . 1 154 154 VAL CB C 13 31.347 0.3 . 1 . . . . . 154 VAL CB . 50993 1 693 . 1 . 1 154 154 VAL N N 15 122.307 0.3 . 1 . . . . . 154 VAL N . 50993 1 694 . 1 . 1 155 155 ARG H H 1 10.200 0.020 . 1 . . . . . 155 ARG H . 50993 1 695 . 1 . 1 155 155 ARG C C 13 177.181 0.3 . 1 . . . . . 155 ARG C . 50993 1 696 . 1 . 1 155 155 ARG CA C 13 55.306 0.3 . 1 . . . . . 155 ARG CA . 50993 1 697 . 1 . 1 155 155 ARG CB C 13 31.683 0.3 . 1 . . . . . 155 ARG CB . 50993 1 698 . 1 . 1 155 155 ARG N N 15 126.735 0.3 . 1 . . . . . 155 ARG N . 50993 1 699 . 1 . 1 156 156 THR H H 1 7.321 0.020 . 1 . . . . . 156 THR H . 50993 1 700 . 1 . 1 156 156 THR C C 13 172.606 0.3 . 1 . . . . . 156 THR C . 50993 1 701 . 1 . 1 156 156 THR CA C 13 60.427 0.3 . 1 . . . . . 156 THR CA . 50993 1 702 . 1 . 1 156 156 THR CB C 13 68.062 0.3 . 1 . . . . . 156 THR CB . 50993 1 703 . 1 . 1 156 156 THR N N 15 113.823 0.3 . 1 . . . . . 156 THR N . 50993 1 704 . 1 . 1 157 157 GLN H H 1 7.746 0.020 . 1 . . . . . 157 GLN H . 50993 1 705 . 1 . 1 157 157 GLN C C 13 173.414 0.3 . 1 . . . . . 157 GLN C . 50993 1 706 . 1 . 1 157 157 GLN CA C 13 55.815 0.3 . 1 . . . . . 157 GLN CA . 50993 1 707 . 1 . 1 157 157 GLN CB C 13 29.260 0.3 . 1 . . . . . 157 GLN CB . 50993 1 708 . 1 . 1 157 157 GLN N N 15 117.900 0.3 . 1 . . . . . 157 GLN N . 50993 1 709 . 1 . 1 158 158 VAL H H 1 8.650 0.020 . 1 . . . . . 158 VAL H . 50993 1 710 . 1 . 1 158 158 VAL C C 13 172.184 0.3 . 1 . . . . . 158 VAL C . 50993 1 711 . 1 . 1 158 158 VAL CA C 13 59.691 0.3 . 1 . . . . . 158 VAL CA . 50993 1 712 . 1 . 1 158 158 VAL CB C 13 34.940 0.3 . 1 . . . . . 158 VAL CB . 50993 1 713 . 1 . 1 158 158 VAL N N 15 124.634 0.3 . 1 . . . . . 158 VAL N . 50993 1 714 . 1 . 1 159 159 TYR H H 1 8.639 0.020 . 1 . . . . . 159 TYR H . 50993 1 715 . 1 . 1 159 159 TYR C C 13 173.778 0.3 . 1 . . . . . 159 TYR C . 50993 1 716 . 1 . 1 159 159 TYR CA C 13 57.329 0.3 . 1 . . . . . 159 TYR CA . 50993 1 717 . 1 . 1 159 159 TYR CB C 13 37.504 0.3 . 1 . . . . . 159 TYR CB . 50993 1 718 . 1 . 1 159 159 TYR N N 15 130.626 0.3 . 1 . . . . . 159 TYR N . 50993 1 719 . 1 . 1 160 160 ILE H H 1 9.152 0.020 . 1 . . . . . 160 ILE H . 50993 1 720 . 1 . 1 160 160 ILE C C 13 174.957 0.3 . 1 . . . . . 160 ILE C . 50993 1 721 . 1 . 1 160 160 ILE CA C 13 58.650 0.3 . 1 . . . . . 160 ILE CA . 50993 1 722 . 1 . 1 160 160 ILE CB C 13 38.891 0.3 . 1 . . . . . 160 ILE CB . 50993 1 723 . 1 . 1 160 160 ILE N N 15 123.895 0.3 . 1 . . . . . 160 ILE N . 50993 1 724 . 1 . 1 161 161 ALA H H 1 8.359 0.020 . 1 . . . . . 161 ALA H . 50993 1 725 . 1 . 1 161 161 ALA C C 13 177.350 0.3 . 1 . . . . . 161 ALA C . 50993 1 726 . 1 . 1 161 161 ALA CA C 13 50.153 0.3 . 1 . . . . . 161 ALA CA . 50993 1 727 . 1 . 1 161 161 ALA CB C 13 20.386 0.3 . 1 . . . . . 161 ALA CB . 50993 1 728 . 1 . 1 161 161 ALA N N 15 128.974 0.3 . 1 . . . . . 161 ALA N . 50993 1 729 . 1 . 1 162 162 VAL H H 1 8.796 0.020 . 1 . . . . . 162 VAL H . 50993 1 730 . 1 . 1 162 162 VAL C C 13 175.048 0.3 . 1 . . . . . 162 VAL C . 50993 1 731 . 1 . 1 162 162 VAL CA C 13 61.202 0.3 . 1 . . . . . 162 VAL CA . 50993 1 732 . 1 . 1 162 162 VAL CB C 13 34.613 0.3 . 1 . . . . . 162 VAL CB . 50993 1 733 . 1 . 1 162 162 VAL N N 15 123.174 0.3 . 1 . . . . . 162 VAL N . 50993 1 734 . 1 . 1 163 163 ASN H H 1 8.562 0.020 . 1 . . . . . 163 ASN H . 50993 1 735 . 1 . 1 163 163 ASN C C 13 174.779 0.3 . 1 . . . . . 163 ASN C . 50993 1 736 . 1 . 1 163 163 ASN CA C 13 54.813 0.3 . 1 . . . . . 163 ASN CA . 50993 1 737 . 1 . 1 163 163 ASN CB C 13 38.702 0.3 . 1 . . . . . 163 ASN CB . 50993 1 738 . 1 . 1 163 163 ASN N N 15 123.972 0.3 . 1 . . . . . 163 ASN N . 50993 1 739 . 1 . 1 164 164 ASP H H 1 7.081 0.020 . 1 . . . . . 164 ASP H . 50993 1 740 . 1 . 1 164 164 ASP C C 13 175.443 0.3 . 1 . . . . . 164 ASP C . 50993 1 741 . 1 . 1 164 164 ASP CA C 13 53.735 0.3 . 1 . . . . . 164 ASP CA . 50993 1 742 . 1 . 1 164 164 ASP CB C 13 43.491 0.3 . 1 . . . . . 164 ASP CB . 50993 1 743 . 1 . 1 164 164 ASP N N 15 118.355 0.3 . 1 . . . . . 164 ASP N . 50993 1 744 . 1 . 1 165 165 LYS H H 1 8.739 0.020 . 1 . . . . . 165 LYS H . 50993 1 745 . 1 . 1 165 165 LYS C C 13 177.425 0.3 . 1 . . . . . 165 LYS C . 50993 1 746 . 1 . 1 165 165 LYS CA C 13 59.924 0.3 . 1 . . . . . 165 LYS CA . 50993 1 747 . 1 . 1 165 165 LYS CB C 13 32.641 0.3 . 1 . . . . . 165 LYS CB . 50993 1 748 . 1 . 1 165 165 LYS N N 15 129.185 0.3 . 1 . . . . . 165 LYS N . 50993 1 749 . 1 . 1 166 166 ALA H H 1 8.157 0.020 . 1 . . . . . 166 ALA H . 50993 1 750 . 1 . 1 166 166 ALA C C 13 181.142 0.3 . 1 . . . . . 166 ALA C . 50993 1 751 . 1 . 1 166 166 ALA CA C 13 55.092 0.3 . 1 . . . . . 166 ALA CA . 50993 1 752 . 1 . 1 166 166 ALA CB C 13 17.654 0.3 . 1 . . . . . 166 ALA CB . 50993 1 753 . 1 . 1 166 166 ALA N N 15 121.223 0.3 . 1 . . . . . 166 ALA N . 50993 1 754 . 1 . 1 167 167 LEU H H 1 7.879 0.020 . 1 . . . . . 167 LEU H . 50993 1 755 . 1 . 1 167 167 LEU C C 13 178.483 0.3 . 1 . . . . . 167 LEU C . 50993 1 756 . 1 . 1 167 167 LEU CA C 13 58.114 0.3 . 1 . . . . . 167 LEU CA . 50993 1 757 . 1 . 1 167 167 LEU CB C 13 42.022 0.3 . 1 . . . . . 167 LEU CB . 50993 1 758 . 1 . 1 167 167 LEU N N 15 120.853 0.3 . 1 . . . . . 167 LEU N . 50993 1 759 . 1 . 1 168 168 TYR H H 1 8.569 0.020 . 1 . . . . . 168 TYR H . 50993 1 760 . 1 . 1 168 168 TYR C C 13 175.497 0.3 . 1 . . . . . 168 TYR C . 50993 1 761 . 1 . 1 168 168 TYR CA C 13 62.299 0.3 . 1 . . . . . 168 TYR CA . 50993 1 762 . 1 . 1 168 168 TYR CB C 13 38.675 0.3 . 1 . . . . . 168 TYR CB . 50993 1 763 . 1 . 1 168 168 TYR N N 15 119.562 0.3 . 1 . . . . . 168 TYR N . 50993 1 764 . 1 . 1 169 169 GLU H H 1 8.565 0.020 . 1 . . . . . 169 GLU H . 50993 1 765 . 1 . 1 169 169 GLU C C 13 179.298 0.3 . 1 . . . . . 169 GLU C . 50993 1 766 . 1 . 1 169 169 GLU CA C 13 59.367 0.3 . 1 . . . . . 169 GLU CA . 50993 1 767 . 1 . 1 169 169 GLU CB C 13 29.345 0.3 . 1 . . . . . 169 GLU CB . 50993 1 768 . 1 . 1 169 169 GLU N N 15 116.203 0.3 . 1 . . . . . 169 GLU N . 50993 1 769 . 1 . 1 170 170 GLN H H 1 7.762 0.020 . 1 . . . . . 170 GLN H . 50993 1 770 . 1 . 1 170 170 GLN C C 13 177.316 0.3 . 1 . . . . . 170 GLN C . 50993 1 771 . 1 . 1 170 170 GLN CA C 13 58.467 0.3 . 1 . . . . . 170 GLN CA . 50993 1 772 . 1 . 1 170 170 GLN CB C 13 29.073 0.3 . 1 . . . . . 170 GLN CB . 50993 1 773 . 1 . 1 170 170 GLN N N 15 118.125 0.3 . 1 . . . . . 170 GLN N . 50993 1 774 . 1 . 1 171 171 VAL H H 1 8.676 0.020 . 1 . . . . . 171 VAL H . 50993 1 775 . 1 . 1 171 171 VAL C C 13 177.015 0.3 . 1 . . . . . 171 VAL C . 50993 1 776 . 1 . 1 171 171 VAL CA C 13 65.576 0.3 . 1 . . . . . 171 VAL CA . 50993 1 777 . 1 . 1 171 171 VAL CB C 13 30.876 0.3 . 1 . . . . . 171 VAL CB . 50993 1 778 . 1 . 1 171 171 VAL N N 15 119.536 0.3 . 1 . . . . . 171 VAL N . 50993 1 779 . 1 . 1 172 172 VAL H H 1 7.758 0.020 . 1 . . . . . 172 VAL H . 50993 1 780 . 1 . 1 172 172 VAL C C 13 177.525 0.3 . 1 . . . . . 172 VAL C . 50993 1 781 . 1 . 1 172 172 VAL CA C 13 67.556 0.3 . 1 . . . . . 172 VAL CA . 50993 1 782 . 1 . 1 172 172 VAL CB C 13 31.337 0.3 . 1 . . . . . 172 VAL CB . 50993 1 783 . 1 . 1 172 172 VAL N N 15 120.070 0.3 . 1 . . . . . 172 VAL N . 50993 1 784 . 1 . 1 173 173 MET H H 1 7.478 0.020 . 1 . . . . . 173 MET H . 50993 1 785 . 1 . 1 173 173 MET C C 13 178.577 0.3 . 1 . . . . . 173 MET C . 50993 1 786 . 1 . 1 173 173 MET CA C 13 58.841 0.3 . 1 . . . . . 173 MET CA . 50993 1 787 . 1 . 1 173 173 MET CB C 13 32.346 0.3 . 1 . . . . . 173 MET CB . 50993 1 788 . 1 . 1 173 173 MET N N 15 117.286 0.3 . 1 . . . . . 173 MET N . 50993 1 789 . 1 . 1 174 174 ASP H H 1 8.675 0.020 . 1 . . . . . 174 ASP H . 50993 1 790 . 1 . 1 174 174 ASP C C 13 178.559 0.3 . 1 . . . . . 174 ASP C . 50993 1 791 . 1 . 1 174 174 ASP CA C 13 57.081 0.3 . 1 . . . . . 174 ASP CA . 50993 1 792 . 1 . 1 174 174 ASP CB C 13 40.913 0.3 . 1 . . . . . 174 ASP CB . 50993 1 793 . 1 . 1 174 174 ASP N N 15 118.988 0.3 . 1 . . . . . 174 ASP N . 50993 1 794 . 1 . 1 175 175 TYR H H 1 8.586 0.020 . 1 . . . . . 175 TYR H . 50993 1 795 . 1 . 1 175 175 TYR C C 13 177.855 0.3 . 1 . . . . . 175 TYR C . 50993 1 796 . 1 . 1 175 175 TYR CA C 13 61.913 0.3 . 1 . . . . . 175 TYR CA . 50993 1 797 . 1 . 1 175 175 TYR CB C 13 38.635 0.3 . 1 . . . . . 175 TYR CB . 50993 1 798 . 1 . 1 175 175 TYR N N 15 121.618 0.3 . 1 . . . . . 175 TYR N . 50993 1 799 . 1 . 1 176 176 LEU H H 1 8.208 0.020 . 1 . . . . . 176 LEU H . 50993 1 800 . 1 . 1 176 176 LEU C C 13 174.774 0.3 . 1 . . . . . 176 LEU C . 50993 1 801 . 1 . 1 176 176 LEU CA C 13 56.946 0.3 . 1 . . . . . 176 LEU CA . 50993 1 802 . 1 . 1 176 176 LEU CB C 13 41.795 0.3 . 1 . . . . . 176 LEU CB . 50993 1 803 . 1 . 1 176 176 LEU N N 15 118.816 0.3 . 1 . . . . . 176 LEU N . 50993 1 804 . 1 . 1 177 177 ASP H H 1 8.133 0.020 . 1 . . . . . 177 ASP H . 50993 1 805 . 1 . 1 177 177 ASP C C 13 176.620 0.3 . 1 . . . . . 177 ASP C . 50993 1 806 . 1 . 1 177 177 ASP CA C 13 55.524 0.3 . 1 . . . . . 177 ASP CA . 50993 1 807 . 1 . 1 177 177 ASP CB C 13 41.248 0.3 . 1 . . . . . 177 ASP CB . 50993 1 808 . 1 . 1 177 177 ASP N N 15 118.482 0.3 . 1 . . . . . 177 ASP N . 50993 1 809 . 1 . 1 178 178 ASN H H 1 7.494 0.020 . 1 . . . . . 178 ASN H . 50993 1 810 . 1 . 1 178 178 ASN C C 13 173.935 0.3 . 1 . . . . . 178 ASN C . 50993 1 811 . 1 . 1 178 178 ASN CA C 13 53.334 0.3 . 1 . . . . . 178 ASN CA . 50993 1 812 . 1 . 1 178 178 ASN CB C 13 39.719 0.3 . 1 . . . . . 178 ASN CB . 50993 1 813 . 1 . 1 178 178 ASN N N 15 117.094 0.3 . 1 . . . . . 178 ASN N . 50993 1 814 . 1 . 1 179 179 LEU H H 1 7.250 0.020 . 1 . . . . . 179 LEU H . 50993 1 815 . 1 . 1 179 179 LEU C C 13 182.626 0.3 . 1 . . . . . 179 LEU C . 50993 1 816 . 1 . 1 179 179 LEU CA C 13 57.049 0.3 . 1 . . . . . 179 LEU CA . 50993 1 817 . 1 . 1 179 179 LEU CB C 13 42.995 0.3 . 1 . . . . . 179 LEU CB . 50993 1 818 . 1 . 1 179 179 LEU N N 15 126.720 0.3 . 1 . . . . . 179 LEU N . 50993 1 stop_ save_