data_50809 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50809 _Entry.Title ; SARS-Cov-2 spike receptor binding domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-03-08 _Entry.Accession_date 2021-03-08 _Entry.Last_release_date 2021-03-08 _Entry.Original_release_date 2021-03-08 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Marta Schoenle . . . . 50809 2 Yang Li . . . . 50809 3 Ian Wilson . . . . 50809 4 Wolfgang Peti . . . . 50809 5 Rebecca Page . . . . 50809 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50809 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 469 50809 '15N chemical shifts' 165 50809 '1H chemical shifts' 165 50809 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2021-06-25 . original BMRB . 50809 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50809 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34018723 _Citation.DOI 10.1021/jacs.1c03945 _Citation.Full_citation . _Citation.Title ; NMR Based SARS-CoV-2 Antibody Screening. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full 'Journal of the American Chemical Society' _Citation.Journal_volume 143 _Citation.Journal_issue 21 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-5126 _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 7930 _Citation.Page_last 7934 _Citation.Year 2021 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Marta Schoenle M. V. . . 50809 1 2 Yang Li Y. . . . 50809 1 3 Meng Yuan M. . . . 50809 1 4 Michael Clarkson M. W. . . 50809 1 5 Ian Wilson I. A. . . 50809 1 6 Wolfgang Peti W. . . . 50809 1 7 Rebecca Page R. . . . 50809 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50809 _Assembly.ID 1 _Assembly.Name 'SARS-Cov-2 spike receptor binding domain' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'SARS-Cov-2 spike receptor binding domain' 1 $entity_1 . . yes native no no . . . 50809 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes UNP P0DTC2 . . . . . . 50809 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50809 _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 ; MNITNLCPFGEVFNATRFAS VYAWNRKRISNCVADYSVLY NSASFSTFKCYGVSPTKLND LCFTNVYADSFVIRGDEVRQ IAPGQTGKIADYNYKLPDDF TGCVIAWNSNNLDSKVGGNY NYLYRLFRKSNLKPFERDIS TEIYQAGSTPCNGVEGFNCY FPLQSYGFQPTNGVGYQPYR VVVLSFELLHAPATVCGPK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 199 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 50809 1 2 . ASN . 50809 1 3 . ILE . 50809 1 4 . THR . 50809 1 5 . ASN . 50809 1 6 . LEU . 50809 1 7 . CYS . 50809 1 8 . PRO . 50809 1 9 . PHE . 50809 1 10 . GLY . 50809 1 11 . GLU . 50809 1 12 . VAL . 50809 1 13 . PHE . 50809 1 14 . ASN . 50809 1 15 . ALA . 50809 1 16 . THR . 50809 1 17 . ARG . 50809 1 18 . PHE . 50809 1 19 . ALA . 50809 1 20 . SER . 50809 1 21 . VAL . 50809 1 22 . TYR . 50809 1 23 . ALA . 50809 1 24 . TRP . 50809 1 25 . ASN . 50809 1 26 . ARG . 50809 1 27 . LYS . 50809 1 28 . ARG . 50809 1 29 . ILE . 50809 1 30 . SER . 50809 1 31 . ASN . 50809 1 32 . CYS . 50809 1 33 . VAL . 50809 1 34 . ALA . 50809 1 35 . ASP . 50809 1 36 . TYR . 50809 1 37 . SER . 50809 1 38 . VAL . 50809 1 39 . LEU . 50809 1 40 . TYR . 50809 1 41 . ASN . 50809 1 42 . SER . 50809 1 43 . ALA . 50809 1 44 . SER . 50809 1 45 . PHE . 50809 1 46 . SER . 50809 1 47 . THR . 50809 1 48 . PHE . 50809 1 49 . LYS . 50809 1 50 . CYS . 50809 1 51 . TYR . 50809 1 52 . GLY . 50809 1 53 . VAL . 50809 1 54 . SER . 50809 1 55 . PRO . 50809 1 56 . THR . 50809 1 57 . LYS . 50809 1 58 . LEU . 50809 1 59 . ASN . 50809 1 60 . ASP . 50809 1 61 . LEU . 50809 1 62 . CYS . 50809 1 63 . PHE . 50809 1 64 . THR . 50809 1 65 . ASN . 50809 1 66 . VAL . 50809 1 67 . TYR . 50809 1 68 . ALA . 50809 1 69 . ASP . 50809 1 70 . SER . 50809 1 71 . PHE . 50809 1 72 . VAL . 50809 1 73 . ILE . 50809 1 74 . ARG . 50809 1 75 . GLY . 50809 1 76 . ASP . 50809 1 77 . GLU . 50809 1 78 . VAL . 50809 1 79 . ARG . 50809 1 80 . GLN . 50809 1 81 . ILE . 50809 1 82 . ALA . 50809 1 83 . PRO . 50809 1 84 . GLY . 50809 1 85 . GLN . 50809 1 86 . THR . 50809 1 87 . GLY . 50809 1 88 . LYS . 50809 1 89 . ILE . 50809 1 90 . ALA . 50809 1 91 . ASP . 50809 1 92 . TYR . 50809 1 93 . ASN . 50809 1 94 . TYR . 50809 1 95 . LYS . 50809 1 96 . LEU . 50809 1 97 . PRO . 50809 1 98 . ASP . 50809 1 99 . ASP . 50809 1 100 . PHE . 50809 1 101 . THR . 50809 1 102 . GLY . 50809 1 103 . CYS . 50809 1 104 . VAL . 50809 1 105 . ILE . 50809 1 106 . ALA . 50809 1 107 . TRP . 50809 1 108 . ASN . 50809 1 109 . SER . 50809 1 110 . ASN . 50809 1 111 . ASN . 50809 1 112 . LEU . 50809 1 113 . ASP . 50809 1 114 . SER . 50809 1 115 . LYS . 50809 1 116 . VAL . 50809 1 117 . GLY . 50809 1 118 . GLY . 50809 1 119 . ASN . 50809 1 120 . TYR . 50809 1 121 . ASN . 50809 1 122 . TYR . 50809 1 123 . LEU . 50809 1 124 . TYR . 50809 1 125 . ARG . 50809 1 126 . LEU . 50809 1 127 . PHE . 50809 1 128 . ARG . 50809 1 129 . LYS . 50809 1 130 . SER . 50809 1 131 . ASN . 50809 1 132 . LEU . 50809 1 133 . LYS . 50809 1 134 . PRO . 50809 1 135 . PHE . 50809 1 136 . GLU . 50809 1 137 . ARG . 50809 1 138 . ASP . 50809 1 139 . ILE . 50809 1 140 . SER . 50809 1 141 . THR . 50809 1 142 . GLU . 50809 1 143 . ILE . 50809 1 144 . TYR . 50809 1 145 . GLN . 50809 1 146 . ALA . 50809 1 147 . GLY . 50809 1 148 . SER . 50809 1 149 . THR . 50809 1 150 . PRO . 50809 1 151 . CYS . 50809 1 152 . ASN . 50809 1 153 . GLY . 50809 1 154 . VAL . 50809 1 155 . GLU . 50809 1 156 . GLY . 50809 1 157 . PHE . 50809 1 158 . ASN . 50809 1 159 . CYS . 50809 1 160 . TYR . 50809 1 161 . PHE . 50809 1 162 . PRO . 50809 1 163 . LEU . 50809 1 164 . GLN . 50809 1 165 . SER . 50809 1 166 . TYR . 50809 1 167 . GLY . 50809 1 168 . PHE . 50809 1 169 . GLN . 50809 1 170 . PRO . 50809 1 171 . THR . 50809 1 172 . ASN . 50809 1 173 . GLY . 50809 1 174 . VAL . 50809 1 175 . GLY . 50809 1 176 . TYR . 50809 1 177 . GLN . 50809 1 178 . PRO . 50809 1 179 . TYR . 50809 1 180 . ARG . 50809 1 181 . VAL . 50809 1 182 . VAL . 50809 1 183 . VAL . 50809 1 184 . LEU . 50809 1 185 . SER . 50809 1 186 . PHE . 50809 1 187 . GLU . 50809 1 188 . LEU . 50809 1 189 . LEU . 50809 1 190 . HIS . 50809 1 191 . ALA . 50809 1 192 . PRO . 50809 1 193 . ALA . 50809 1 194 . THR . 50809 1 195 . VAL . 50809 1 196 . CYS . 50809 1 197 . GLY . 50809 1 198 . PRO . 50809 1 199 . LYS . 50809 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 50809 1 . ASN 2 2 50809 1 . ILE 3 3 50809 1 . THR 4 4 50809 1 . ASN 5 5 50809 1 . LEU 6 6 50809 1 . CYS 7 7 50809 1 . PRO 8 8 50809 1 . PHE 9 9 50809 1 . GLY 10 10 50809 1 . GLU 11 11 50809 1 . VAL 12 12 50809 1 . PHE 13 13 50809 1 . ASN 14 14 50809 1 . ALA 15 15 50809 1 . THR 16 16 50809 1 . ARG 17 17 50809 1 . PHE 18 18 50809 1 . ALA 19 19 50809 1 . SER 20 20 50809 1 . VAL 21 21 50809 1 . TYR 22 22 50809 1 . ALA 23 23 50809 1 . TRP 24 24 50809 1 . ASN 25 25 50809 1 . ARG 26 26 50809 1 . LYS 27 27 50809 1 . ARG 28 28 50809 1 . ILE 29 29 50809 1 . SER 30 30 50809 1 . ASN 31 31 50809 1 . CYS 32 32 50809 1 . VAL 33 33 50809 1 . ALA 34 34 50809 1 . ASP 35 35 50809 1 . TYR 36 36 50809 1 . SER 37 37 50809 1 . VAL 38 38 50809 1 . LEU 39 39 50809 1 . TYR 40 40 50809 1 . ASN 41 41 50809 1 . SER 42 42 50809 1 . ALA 43 43 50809 1 . SER 44 44 50809 1 . PHE 45 45 50809 1 . SER 46 46 50809 1 . THR 47 47 50809 1 . PHE 48 48 50809 1 . LYS 49 49 50809 1 . CYS 50 50 50809 1 . TYR 51 51 50809 1 . GLY 52 52 50809 1 . VAL 53 53 50809 1 . SER 54 54 50809 1 . PRO 55 55 50809 1 . THR 56 56 50809 1 . LYS 57 57 50809 1 . LEU 58 58 50809 1 . ASN 59 59 50809 1 . ASP 60 60 50809 1 . LEU 61 61 50809 1 . CYS 62 62 50809 1 . PHE 63 63 50809 1 . THR 64 64 50809 1 . ASN 65 65 50809 1 . VAL 66 66 50809 1 . TYR 67 67 50809 1 . ALA 68 68 50809 1 . ASP 69 69 50809 1 . SER 70 70 50809 1 . PHE 71 71 50809 1 . VAL 72 72 50809 1 . ILE 73 73 50809 1 . ARG 74 74 50809 1 . GLY 75 75 50809 1 . ASP 76 76 50809 1 . GLU 77 77 50809 1 . VAL 78 78 50809 1 . ARG 79 79 50809 1 . GLN 80 80 50809 1 . ILE 81 81 50809 1 . ALA 82 82 50809 1 . PRO 83 83 50809 1 . GLY 84 84 50809 1 . GLN 85 85 50809 1 . THR 86 86 50809 1 . GLY 87 87 50809 1 . LYS 88 88 50809 1 . ILE 89 89 50809 1 . ALA 90 90 50809 1 . ASP 91 91 50809 1 . TYR 92 92 50809 1 . ASN 93 93 50809 1 . TYR 94 94 50809 1 . LYS 95 95 50809 1 . LEU 96 96 50809 1 . PRO 97 97 50809 1 . ASP 98 98 50809 1 . ASP 99 99 50809 1 . PHE 100 100 50809 1 . THR 101 101 50809 1 . GLY 102 102 50809 1 . CYS 103 103 50809 1 . VAL 104 104 50809 1 . ILE 105 105 50809 1 . ALA 106 106 50809 1 . TRP 107 107 50809 1 . ASN 108 108 50809 1 . SER 109 109 50809 1 . ASN 110 110 50809 1 . ASN 111 111 50809 1 . LEU 112 112 50809 1 . ASP 113 113 50809 1 . SER 114 114 50809 1 . LYS 115 115 50809 1 . VAL 116 116 50809 1 . GLY 117 117 50809 1 . GLY 118 118 50809 1 . ASN 119 119 50809 1 . TYR 120 120 50809 1 . ASN 121 121 50809 1 . TYR 122 122 50809 1 . LEU 123 123 50809 1 . TYR 124 124 50809 1 . ARG 125 125 50809 1 . LEU 126 126 50809 1 . PHE 127 127 50809 1 . ARG 128 128 50809 1 . LYS 129 129 50809 1 . SER 130 130 50809 1 . ASN 131 131 50809 1 . LEU 132 132 50809 1 . LYS 133 133 50809 1 . PRO 134 134 50809 1 . PHE 135 135 50809 1 . GLU 136 136 50809 1 . ARG 137 137 50809 1 . ASP 138 138 50809 1 . ILE 139 139 50809 1 . SER 140 140 50809 1 . THR 141 141 50809 1 . GLU 142 142 50809 1 . ILE 143 143 50809 1 . TYR 144 144 50809 1 . GLN 145 145 50809 1 . ALA 146 146 50809 1 . GLY 147 147 50809 1 . SER 148 148 50809 1 . THR 149 149 50809 1 . PRO 150 150 50809 1 . CYS 151 151 50809 1 . ASN 152 152 50809 1 . GLY 153 153 50809 1 . VAL 154 154 50809 1 . GLU 155 155 50809 1 . GLY 156 156 50809 1 . PHE 157 157 50809 1 . ASN 158 158 50809 1 . CYS 159 159 50809 1 . TYR 160 160 50809 1 . PHE 161 161 50809 1 . PRO 162 162 50809 1 . LEU 163 163 50809 1 . GLN 164 164 50809 1 . SER 165 165 50809 1 . TYR 166 166 50809 1 . GLY 167 167 50809 1 . PHE 168 168 50809 1 . GLN 169 169 50809 1 . PRO 170 170 50809 1 . THR 171 171 50809 1 . ASN 172 172 50809 1 . GLY 173 173 50809 1 . VAL 174 174 50809 1 . GLY 175 175 50809 1 . TYR 176 176 50809 1 . GLN 177 177 50809 1 . PRO 178 178 50809 1 . TYR 179 179 50809 1 . ARG 180 180 50809 1 . VAL 181 181 50809 1 . VAL 182 182 50809 1 . VAL 183 183 50809 1 . LEU 184 184 50809 1 . SER 185 185 50809 1 . PHE 186 186 50809 1 . GLU 187 187 50809 1 . LEU 188 188 50809 1 . LEU 189 189 50809 1 . HIS 190 190 50809 1 . ALA 191 191 50809 1 . PRO 192 192 50809 1 . ALA 193 193 50809 1 . THR 194 194 50809 1 . VAL 195 195 50809 1 . CYS 196 196 50809 1 . GLY 197 197 50809 1 . PRO 198 198 50809 1 . LYS 199 199 50809 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 50809 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 2697049 organism . 'SARS coronavirus 2' SARS-CoV-2 . . Viruses . Betacoronavirus HCoV-SARS SARS-CoV-2 . . . . . . . . . . . . 50809 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 50809 _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 . . pET21 . . . 50809 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50809 _Sample.ID 1 _Sample.Name 'SARS-Cov-2 spike receptor binding domain' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'SARS-Cov-2 spike receptor binding domain' '[U-99% 13C; U-99% 15N; U-80% 2H]' . . 1 $entity_1 . . 450 . . uM . . . . 50809 1 2 MES 'natural abundance' . . . . . . 20 . . mM . . . . 50809 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 50809 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 50809 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'SARS-Cov-2 spike receptor binding domain' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.07 . M 50809 1 pH 6.5 . pH 50809 1 pressure 1 . atm 50809 1 temperature 298 . K 50809 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50809 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.05 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50809 1 processing . 50809 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50809 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50809 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 50809 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance NEO' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50809 _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 TROSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50809 1 2 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50809 1 3 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50809 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50809 1 5 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50809 1 6 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50809 1 7 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50809 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 50809 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'SARS-Cov-2 spike receptor binding domain' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 na indirect 0.251449530 . . . . . 50809 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 50809 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect 0.101329118 . . . . . 50809 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 50809 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'SARS-Cov-2 spike receptor binding domain' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N TROSY' . . . 50809 1 2 '3D HNCA' . . . 50809 1 3 '3D HN(CO)CA' . . . 50809 1 4 '3D CBCA(CO)NH' . . . 50809 1 5 '3D HNCACB' . . . 50809 1 6 '3D HNCO' . . . 50809 1 7 '3D HN(CA)CO' . . . 50809 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50809 1 2 $software_2 . . 50809 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 3 3 ILE H H 1 8.143 0.020 . 1 . . . . . 3 ILE H . 50809 1 2 . 1 . 1 3 3 ILE CA C 13 60.999 0.3 . 1 . . . . . 3 ILE CA . 50809 1 3 . 1 . 1 3 3 ILE CB C 13 38.008 0.3 . 1 . . . . . 3 ILE CB . 50809 1 4 . 1 . 1 3 3 ILE N N 15 122.777 0.2 . 1 . . . . . 3 ILE N . 50809 1 5 . 1 . 1 4 4 THR H H 1 8.16 0.020 . 1 . . . . . 4 THR H . 50809 1 6 . 1 . 1 4 4 THR C C 13 174.246 0.3 . 1 . . . . . 4 THR C . 50809 1 7 . 1 . 1 4 4 THR CA C 13 61.661 0.3 . 1 . . . . . 4 THR CA . 50809 1 8 . 1 . 1 4 4 THR CB C 13 69.38 0.3 . 1 . . . . . 4 THR CB . 50809 1 9 . 1 . 1 4 4 THR N N 15 117.635 0.2 . 1 . . . . . 4 THR N . 50809 1 10 . 1 . 1 5 5 ASN H H 1 8.275 0.020 . 1 . . . . . 5 ASN H . 50809 1 11 . 1 . 1 5 5 ASN C C 13 174.448 0.3 . 1 . . . . . 5 ASN C . 50809 1 12 . 1 . 1 5 5 ASN CA C 13 52.435 0.3 . 1 . . . . . 5 ASN CA . 50809 1 13 . 1 . 1 5 5 ASN CB C 13 37.953 0.3 . 1 . . . . . 5 ASN CB . 50809 1 14 . 1 . 1 5 5 ASN N N 15 121.709 0.2 . 1 . . . . . 5 ASN N . 50809 1 15 . 1 . 1 6 6 LEU H H 1 8.088 0.020 . 1 . . . . . 6 LEU H . 50809 1 16 . 1 . 1 6 6 LEU C C 13 179.458 0.3 . 1 . . . . . 6 LEU C . 50809 1 17 . 1 . 1 6 6 LEU CA C 13 54.218 0.3 . 1 . . . . . 6 LEU CA . 50809 1 18 . 1 . 1 6 6 LEU CB C 13 41.316 0.3 . 1 . . . . . 6 LEU CB . 50809 1 19 . 1 . 1 6 6 LEU N N 15 122.802 0.2 . 1 . . . . . 6 LEU N . 50809 1 20 . 1 . 1 7 7 CYS H H 1 9.004 0.020 . 1 . . . . . 7 CYS H . 50809 1 21 . 1 . 1 7 7 CYS C C 13 175.436 0.3 . 1 . . . . . 7 CYS C . 50809 1 22 . 1 . 1 7 7 CYS CA C 13 52.233 0.3 . 1 . . . . . 7 CYS CA . 50809 1 23 . 1 . 1 7 7 CYS CB C 13 38.339 0.3 . 1 . . . . . 7 CYS CB . 50809 1 24 . 1 . 1 7 7 CYS N N 15 123.915 0.2 . 1 . . . . . 7 CYS N . 50809 1 25 . 1 . 1 9 9 PHE H H 1 7.838 0.020 . 1 . . . . . 9 PHE H . 50809 1 26 . 1 . 1 9 9 PHE C C 13 179.149 0.3 . 1 . . . . . 9 PHE C . 50809 1 27 . 1 . 1 9 9 PHE CA C 13 59.952 0.3 . 1 . . . . . 9 PHE CA . 50809 1 28 . 1 . 1 9 9 PHE CB C 13 37.512 0.3 . 1 . . . . . 9 PHE CB . 50809 1 29 . 1 . 1 9 9 PHE N N 15 121.122 0.2 . 1 . . . . . 9 PHE N . 50809 1 30 . 1 . 1 10 10 GLY H H 1 9.1 0.020 . 1 . . . . . 10 GLY H . 50809 1 31 . 1 . 1 10 10 GLY C C 13 175.721 0.3 . 1 . . . . . 10 GLY C . 50809 1 32 . 1 . 1 10 10 GLY CA C 13 47.367 0.3 . 1 . . . . . 10 GLY CA . 50809 1 33 . 1 . 1 10 10 GLY N N 15 109.93 0.2 . 1 . . . . . 10 GLY N . 50809 1 34 . 1 . 1 11 11 GLU H H 1 7.44 0.020 . 1 . . . . . 11 GLU H . 50809 1 35 . 1 . 1 11 11 GLU C C 13 178.102 0.3 . 1 . . . . . 11 GLU C . 50809 1 36 . 1 . 1 11 11 GLU CA C 13 58.077 0.3 . 1 . . . . . 11 GLU CA . 50809 1 37 . 1 . 1 11 11 GLU CB C 13 28.911 0.3 . 1 . . . . . 11 GLU CB . 50809 1 38 . 1 . 1 11 11 GLU N N 15 119.272 0.2 . 1 . . . . . 11 GLU N . 50809 1 39 . 1 . 1 12 12 VAL H H 1 7.233 0.020 . 1 . . . . . 12 VAL H . 50809 1 40 . 1 . 1 12 12 VAL C C 13 178.042 0.3 . 1 . . . . . 12 VAL C . 50809 1 41 . 1 . 1 12 12 VAL CA C 13 63.625 0.3 . 1 . . . . . 12 VAL CA . 50809 1 42 . 1 . 1 12 12 VAL CB C 13 31.447 0.3 . 1 . . . . . 12 VAL CB . 50809 1 43 . 1 . 1 12 12 VAL N N 15 117.685 0.2 . 1 . . . . . 12 VAL N . 50809 1 44 . 1 . 1 13 13 PHE H H 1 7.837 0.020 . 1 . . . . . 13 PHE H . 50809 1 45 . 1 . 1 13 13 PHE C C 13 176.983 0.3 . 1 . . . . . 13 PHE C . 50809 1 46 . 1 . 1 13 13 PHE CA C 13 61.882 0.3 . 1 . . . . . 13 PHE CA . 50809 1 47 . 1 . 1 13 13 PHE CB C 13 38.725 0.3 . 1 . . . . . 13 PHE CB . 50809 1 48 . 1 . 1 13 13 PHE N N 15 114.832 0.2 . 1 . . . . . 13 PHE N . 50809 1 49 . 1 . 1 14 14 ASN H H 1 8.116 0.020 . 1 . . . . . 14 ASN H . 50809 1 50 . 1 . 1 14 14 ASN C C 13 174.972 0.3 . 1 . . . . . 14 ASN C . 50809 1 51 . 1 . 1 14 14 ASN CA C 13 52.398 0.3 . 1 . . . . . 14 ASN CA . 50809 1 52 . 1 . 1 14 14 ASN CB C 13 37.953 0.3 . 1 . . . . . 14 ASN CB . 50809 1 53 . 1 . 1 14 14 ASN N N 15 113.724 0.2 . 1 . . . . . 14 ASN N . 50809 1 54 . 1 . 1 15 15 ALA H H 1 6.67 0.020 . 1 . . . . . 15 ALA H . 50809 1 55 . 1 . 1 15 15 ALA C C 13 178.161 0.3 . 1 . . . . . 15 ALA C . 50809 1 56 . 1 . 1 15 15 ALA CA C 13 52.758 0.3 . 1 . . . . . 15 ALA CA . 50809 1 57 . 1 . 1 15 15 ALA CB C 13 18.601 0.3 . 1 . . . . . 15 ALA CB . 50809 1 58 . 1 . 1 15 15 ALA N N 15 123.624 0.2 . 1 . . . . . 15 ALA N . 50809 1 59 . 1 . 1 16 16 THR H H 1 8.434 0.020 . 1 . . . . . 16 THR H . 50809 1 60 . 1 . 1 16 16 THR C C 13 175.674 0.3 . 1 . . . . . 16 THR C . 50809 1 61 . 1 . 1 16 16 THR CA C 13 65.355 0.3 . 1 . . . . . 16 THR CA . 50809 1 62 . 1 . 1 16 16 THR CB C 13 68.443 0.3 . 1 . . . . . 16 THR CB . 50809 1 63 . 1 . 1 16 16 THR N N 15 117.084 0.2 . 1 . . . . . 16 THR N . 50809 1 64 . 1 . 1 17 17 ARG H H 1 8.05 0.020 . 1 . . . . . 17 ARG H . 50809 1 65 . 1 . 1 17 17 ARG C C 13 174.436 0.3 . 1 . . . . . 17 ARG C . 50809 1 66 . 1 . 1 17 17 ARG CA C 13 54.714 0.3 . 1 . . . . . 17 ARG CA . 50809 1 67 . 1 . 1 17 17 ARG CB C 13 31.392 0.3 . 1 . . . . . 17 ARG CB . 50809 1 68 . 1 . 1 17 17 ARG N N 15 121.638 0.2 . 1 . . . . . 17 ARG N . 50809 1 69 . 1 . 1 18 18 PHE H H 1 7.985 0.020 . 1 . . . . . 18 PHE H . 50809 1 70 . 1 . 1 18 18 PHE C C 13 175.198 0.3 . 1 . . . . . 18 PHE C . 50809 1 71 . 1 . 1 18 18 PHE CA C 13 55.651 0.3 . 1 . . . . . 18 PHE CA . 50809 1 72 . 1 . 1 18 18 PHE CB C 13 43.577 0.3 . 1 . . . . . 18 PHE CB . 50809 1 73 . 1 . 1 18 18 PHE N N 15 127.436 0.2 . 1 . . . . . 18 PHE N . 50809 1 74 . 1 . 1 19 19 ALA H H 1 8.437 0.020 . 1 . . . . . 19 ALA H . 50809 1 75 . 1 . 1 19 19 ALA C C 13 179.101 0.3 . 1 . . . . . 19 ALA C . 50809 1 76 . 1 . 1 19 19 ALA CA C 13 51.682 0.3 . 1 . . . . . 19 ALA CA . 50809 1 77 . 1 . 1 19 19 ALA CB C 13 20.475 0.3 . 1 . . . . . 19 ALA CB . 50809 1 78 . 1 . 1 19 19 ALA N N 15 122.71 0.2 . 1 . . . . . 19 ALA N . 50809 1 79 . 1 . 1 20 20 SER H H 1 8.069 0.020 . 1 . . . . . 20 SER H . 50809 1 80 . 1 . 1 20 20 SER C C 13 177.257 0.3 . 1 . . . . . 20 SER C . 50809 1 81 . 1 . 1 20 20 SER CA C 13 59.897 0.3 . 1 . . . . . 20 SER CA . 50809 1 82 . 1 . 1 20 20 SER CB C 13 65.079 0.3 . 1 . . . . . 20 SER CB . 50809 1 83 . 1 . 1 20 20 SER N N 15 114.568 0.2 . 1 . . . . . 20 SER N . 50809 1 84 . 1 . 1 21 21 VAL H H 1 9.371 0.020 . 1 . . . . . 21 VAL H . 50809 1 85 . 1 . 1 21 21 VAL C C 13 175.507 0.3 . 1 . . . . . 21 VAL C . 50809 1 86 . 1 . 1 21 21 VAL CA C 13 64.418 0.3 . 1 . . . . . 21 VAL CA . 50809 1 87 . 1 . 1 21 21 VAL CB C 13 29.573 0.3 . 1 . . . . . 21 VAL CB . 50809 1 88 . 1 . 1 21 21 VAL N N 15 124.047 0.2 . 1 . . . . . 21 VAL N . 50809 1 89 . 1 . 1 22 22 TYR H H 1 6.487 0.020 . 1 . . . . . 22 TYR H . 50809 1 90 . 1 . 1 22 22 TYR C C 13 173.793 0.3 . 1 . . . . . 22 TYR C . 50809 1 91 . 1 . 1 22 22 TYR CA C 13 59.676 0.3 . 1 . . . . . 22 TYR CA . 50809 1 92 . 1 . 1 22 22 TYR CB C 13 37.291 0.3 . 1 . . . . . 22 TYR CB . 50809 1 93 . 1 . 1 22 22 TYR N N 15 117.642 0.2 . 1 . . . . . 22 TYR N . 50809 1 94 . 1 . 1 23 23 ALA H H 1 6.071 0.020 . 1 . . . . . 23 ALA H . 50809 1 95 . 1 . 1 23 23 ALA C C 13 176.412 0.3 . 1 . . . . . 23 ALA C . 50809 1 96 . 1 . 1 23 23 ALA CA C 13 47.491 0.3 . 1 . . . . . 23 ALA CA . 50809 1 97 . 1 . 1 23 23 ALA CB C 13 16.891 0.3 . 1 . . . . . 23 ALA CB . 50809 1 98 . 1 . 1 23 23 ALA N N 15 124.413 0.2 . 1 . . . . . 23 ALA N . 50809 1 99 . 1 . 1 24 24 TRP H H 1 6.426 0.020 . 1 . . . . . 24 TRP H . 50809 1 100 . 1 . 1 24 24 TRP C C 13 175.9 0.3 . 1 . . . . . 24 TRP C . 50809 1 101 . 1 . 1 24 24 TRP CA C 13 55.927 0.3 . 1 . . . . . 24 TRP CA . 50809 1 102 . 1 . 1 24 24 TRP CB C 13 28.856 0.3 . 1 . . . . . 24 TRP CB . 50809 1 103 . 1 . 1 24 24 TRP N N 15 118.907 0.2 . 1 . . . . . 24 TRP N . 50809 1 104 . 1 . 1 25 25 ASN H H 1 7.841 0.020 . 1 . . . . . 25 ASN H . 50809 1 105 . 1 . 1 25 25 ASN C C 13 173.877 0.3 . 1 . . . . . 25 ASN C . 50809 1 106 . 1 . 1 25 25 ASN CA C 13 52.784 0.3 . 1 . . . . . 25 ASN CA . 50809 1 107 . 1 . 1 25 25 ASN CB C 13 41.537 0.3 . 1 . . . . . 25 ASN CB . 50809 1 108 . 1 . 1 25 25 ASN N N 15 121.666 0.2 . 1 . . . . . 25 ASN N . 50809 1 109 . 1 . 1 26 26 ARG H H 1 7.915 0.020 . 1 . . . . . 26 ARG H . 50809 1 110 . 1 . 1 26 26 ARG C C 13 175.055 0.3 . 1 . . . . . 26 ARG C . 50809 1 111 . 1 . 1 26 26 ARG CA C 13 55.486 0.3 . 1 . . . . . 26 ARG CA . 50809 1 112 . 1 . 1 26 26 ARG CB C 13 33.487 0.3 . 1 . . . . . 26 ARG CB . 50809 1 113 . 1 . 1 26 26 ARG N N 15 122.885 0.2 . 1 . . . . . 26 ARG N . 50809 1 114 . 1 . 1 27 27 LYS H H 1 8.87 0.020 . 1 . . . . . 27 LYS H . 50809 1 115 . 1 . 1 27 27 LYS C C 13 174.817 0.3 . 1 . . . . . 27 LYS C . 50809 1 116 . 1 . 1 27 27 LYS CA C 13 53.887 0.3 . 1 . . . . . 27 LYS CA . 50809 1 117 . 1 . 1 27 27 LYS CB C 13 34.865 0.3 . 1 . . . . . 27 LYS CB . 50809 1 118 . 1 . 1 27 27 LYS N N 15 130.218 0.2 . 1 . . . . . 27 LYS N . 50809 1 119 . 1 . 1 28 28 ARG H H 1 8.747 0.020 . 1 . . . . . 28 ARG H . 50809 1 120 . 1 . 1 28 28 ARG C C 13 174.734 0.3 . 1 . . . . . 28 ARG C . 50809 1 121 . 1 . 1 28 28 ARG CA C 13 55.982 0.3 . 1 . . . . . 28 ARG CA . 50809 1 122 . 1 . 1 28 28 ARG CB C 13 30.234 0.3 . 1 . . . . . 28 ARG CB . 50809 1 123 . 1 . 1 28 28 ARG N N 15 127.943 0.2 . 1 . . . . . 28 ARG N . 50809 1 124 . 1 . 1 29 29 ILE H H 1 9.049 0.020 . 1 . . . . . 29 ILE H . 50809 1 125 . 1 . 1 29 29 ILE C C 13 173.52 0.3 . 1 . . . . . 29 ILE C . 50809 1 126 . 1 . 1 29 29 ILE CA C 13 59.786 0.3 . 1 . . . . . 29 ILE CA . 50809 1 127 . 1 . 1 29 29 ILE CB C 13 37.788 0.3 . 1 . . . . . 29 ILE CB . 50809 1 128 . 1 . 1 29 29 ILE N N 15 132.294 0.2 . 1 . . . . . 29 ILE N . 50809 1 129 . 1 . 1 30 30 SER H H 1 7.887 0.020 . 1 . . . . . 30 SER H . 50809 1 130 . 1 . 1 30 30 SER C C 13 172.818 0.3 . 1 . . . . . 30 SER C . 50809 1 131 . 1 . 1 30 30 SER CA C 13 56.919 0.3 . 1 . . . . . 30 SER CA . 50809 1 132 . 1 . 1 30 30 SER CB C 13 65.52 0.3 . 1 . . . . . 30 SER CB . 50809 1 133 . 1 . 1 30 30 SER N N 15 119.014 0.2 . 1 . . . . . 30 SER N . 50809 1 134 . 1 . 1 38 38 VAL H H 1 7.045 0.020 . 1 . . . . . 38 VAL H . 50809 1 135 . 1 . 1 38 38 VAL CA C 13 63.449 0.3 . 1 . . . . . 38 VAL CA . 50809 1 136 . 1 . 1 38 38 VAL CB C 13 30.62 0.3 . 1 . . . . . 38 VAL CB . 50809 1 137 . 1 . 1 38 38 VAL N N 15 119.291 0.2 . 1 . . . . . 38 VAL N . 50809 1 138 . 1 . 1 39 39 LEU H H 1 7.118 0.020 . 1 . . . . . 39 LEU H . 50809 1 139 . 1 . 1 39 39 LEU C C 13 177.721 0.3 . 1 . . . . . 39 LEU C . 50809 1 140 . 1 . 1 39 39 LEU CA C 13 56.148 0.3 . 1 . . . . . 39 LEU CA . 50809 1 141 . 1 . 1 39 39 LEU CB C 13 40.655 0.3 . 1 . . . . . 39 LEU CB . 50809 1 142 . 1 . 1 39 39 LEU N N 15 118.514 0.2 . 1 . . . . . 39 LEU N . 50809 1 143 . 1 . 1 40 40 TYR H H 1 7.459 0.020 . 1 . . . . . 40 TYR H . 50809 1 144 . 1 . 1 40 40 TYR C C 13 176.447 0.3 . 1 . . . . . 40 TYR C . 50809 1 145 . 1 . 1 40 40 TYR CA C 13 58.518 0.3 . 1 . . . . . 40 TYR CA . 50809 1 146 . 1 . 1 40 40 TYR CB C 13 37.071 0.3 . 1 . . . . . 40 TYR CB . 50809 1 147 . 1 . 1 40 40 TYR N N 15 116.329 0.2 . 1 . . . . . 40 TYR N . 50809 1 148 . 1 . 1 41 41 ASN H H 1 7.51 0.020 . 1 . . . . . 41 ASN H . 50809 1 149 . 1 . 1 41 41 ASN C C 13 175.555 0.3 . 1 . . . . . 41 ASN C . 50809 1 150 . 1 . 1 41 41 ASN CA C 13 52.674 0.3 . 1 . . . . . 41 ASN CA . 50809 1 151 . 1 . 1 41 41 ASN CB C 13 37.843 0.3 . 1 . . . . . 41 ASN CB . 50809 1 152 . 1 . 1 41 41 ASN N N 15 116.183 0.2 . 1 . . . . . 41 ASN N . 50809 1 153 . 1 . 1 42 42 SER H H 1 7.332 0.020 . 1 . . . . . 42 SER H . 50809 1 154 . 1 . 1 42 42 SER C C 13 174.876 0.3 . 1 . . . . . 42 SER C . 50809 1 155 . 1 . 1 42 42 SER CA C 13 58.684 0.3 . 1 . . . . . 42 SER CA . 50809 1 156 . 1 . 1 42 42 SER CB C 13 63.039 0.3 . 1 . . . . . 42 SER CB . 50809 1 157 . 1 . 1 42 42 SER N N 15 115.54 0.2 . 1 . . . . . 42 SER N . 50809 1 158 . 1 . 1 44 44 SER H H 1 7.633 0.020 . 1 . . . . . 44 SER H . 50809 1 159 . 1 . 1 44 44 SER CA C 13 58.573 0.3 . 1 . . . . . 44 SER CA . 50809 1 160 . 1 . 1 44 44 SER CB C 13 62.378 0.3 . 1 . . . . . 44 SER CB . 50809 1 161 . 1 . 1 44 44 SER N N 15 113.231 0.2 . 1 . . . . . 44 SER N . 50809 1 162 . 1 . 1 45 45 PHE H H 1 7.134 0.020 . 1 . . . . . 45 PHE H . 50809 1 163 . 1 . 1 45 45 PHE C C 13 175.805 0.3 . 1 . . . . . 45 PHE C . 50809 1 164 . 1 . 1 45 45 PHE CA C 13 56.148 0.3 . 1 . . . . . 45 PHE CA . 50809 1 165 . 1 . 1 45 45 PHE CB C 13 37.898 0.3 . 1 . . . . . 45 PHE CB . 50809 1 166 . 1 . 1 45 45 PHE N N 15 120.558 0.2 . 1 . . . . . 45 PHE N . 50809 1 167 . 1 . 1 46 46 SER H H 1 8.923 0.020 . 1 . . . . . 46 SER H . 50809 1 168 . 1 . 1 46 46 SER C C 13 175.888 0.3 . 1 . . . . . 46 SER C . 50809 1 169 . 1 . 1 46 46 SER CA C 13 59.015 0.3 . 1 . . . . . 46 SER CA . 50809 1 170 . 1 . 1 46 46 SER CB C 13 62.984 0.3 . 1 . . . . . 46 SER CB . 50809 1 171 . 1 . 1 46 46 SER N N 15 119.031 0.2 . 1 . . . . . 46 SER N . 50809 1 172 . 1 . 1 47 47 THR H H 1 8.034 0.020 . 1 . . . . . 47 THR H . 50809 1 173 . 1 . 1 47 47 THR C C 13 172.472 0.3 . 1 . . . . . 47 THR C . 50809 1 174 . 1 . 1 47 47 THR CA C 13 62.819 0.3 . 1 . . . . . 47 THR CA . 50809 1 175 . 1 . 1 47 47 THR CB C 13 71.64 0.3 . 1 . . . . . 47 THR CB . 50809 1 176 . 1 . 1 47 47 THR N N 15 119.407 0.2 . 1 . . . . . 47 THR N . 50809 1 177 . 1 . 1 48 48 PHE H H 1 8.608 0.020 . 1 . . . . . 48 PHE H . 50809 1 178 . 1 . 1 48 48 PHE C C 13 174.281 0.3 . 1 . . . . . 48 PHE C . 50809 1 179 . 1 . 1 48 48 PHE CA C 13 56.864 0.3 . 1 . . . . . 48 PHE CA . 50809 1 180 . 1 . 1 48 48 PHE CB C 13 38.449 0.3 . 1 . . . . . 48 PHE CB . 50809 1 181 . 1 . 1 48 48 PHE N N 15 128.524 0.2 . 1 . . . . . 48 PHE N . 50809 1 182 . 1 . 1 49 49 LYS H H 1 8.918 0.020 . 1 . . . . . 49 LYS H . 50809 1 183 . 1 . 1 49 49 LYS C C 13 175.007 0.3 . 1 . . . . . 49 LYS C . 50809 1 184 . 1 . 1 49 49 LYS CA C 13 54.824 0.3 . 1 . . . . . 49 LYS CA . 50809 1 185 . 1 . 1 49 49 LYS CB C 13 34.865 0.3 . 1 . . . . . 49 LYS CB . 50809 1 186 . 1 . 1 49 49 LYS N N 15 128.25 0.2 . 1 . . . . . 49 LYS N . 50809 1 187 . 1 . 1 50 50 CYS H H 1 8.79 0.020 . 1 . . . . . 50 CYS H . 50809 1 188 . 1 . 1 50 50 CYS C C 13 172.734 0.3 . 1 . . . . . 50 CYS C . 50809 1 189 . 1 . 1 50 50 CYS CA C 13 55.1 0.3 . 1 . . . . . 50 CYS CA . 50809 1 190 . 1 . 1 50 50 CYS CB C 13 47.105 0.3 . 1 . . . . . 50 CYS CB . 50809 1 191 . 1 . 1 50 50 CYS N N 15 121.025 0.2 . 1 . . . . . 50 CYS N . 50809 1 192 . 1 . 1 51 51 TYR H H 1 9.412 0.020 . 1 . . . . . 51 TYR H . 50809 1 193 . 1 . 1 51 51 TYR C C 13 175.757 0.3 . 1 . . . . . 51 TYR C . 50809 1 194 . 1 . 1 51 51 TYR CA C 13 57.305 0.3 . 1 . . . . . 51 TYR CA . 50809 1 195 . 1 . 1 51 51 TYR CB C 13 39.662 0.3 . 1 . . . . . 51 TYR CB . 50809 1 196 . 1 . 1 51 51 TYR N N 15 121.98 0.2 . 1 . . . . . 51 TYR N . 50809 1 197 . 1 . 1 52 52 GLY H H 1 8.748 0.020 . 1 . . . . . 52 GLY H . 50809 1 198 . 1 . 1 52 52 GLY C C 13 172.925 0.3 . 1 . . . . . 52 GLY C . 50809 1 199 . 1 . 1 52 52 GLY CA C 13 45.837 0.3 . 1 . . . . . 52 GLY CA . 50809 1 200 . 1 . 1 52 52 GLY N N 15 111.728 0.2 . 1 . . . . . 52 GLY N . 50809 1 201 . 1 . 1 53 53 VAL H H 1 7.043 0.020 . 1 . . . . . 53 VAL H . 50809 1 202 . 1 . 1 53 53 VAL C C 13 173.555 0.3 . 1 . . . . . 53 VAL C . 50809 1 203 . 1 . 1 53 53 VAL CA C 13 58.739 0.3 . 1 . . . . . 53 VAL CA . 50809 1 204 . 1 . 1 53 53 VAL CB C 13 34.094 0.3 . 1 . . . . . 53 VAL CB . 50809 1 205 . 1 . 1 53 53 VAL N N 15 113.86 0.2 . 1 . . . . . 53 VAL N . 50809 1 206 . 1 . 1 54 54 SER H H 1 7.95 0.020 . 1 . . . . . 54 SER H . 50809 1 207 . 1 . 1 54 54 SER C C 13 174.579 0.3 . 1 . . . . . 54 SER C . 50809 1 208 . 1 . 1 54 54 SER CA C 13 54.052 0.3 . 1 . . . . . 54 SER CA . 50809 1 209 . 1 . 1 54 54 SER CB C 13 63.039 0.3 . 1 . . . . . 54 SER CB . 50809 1 210 . 1 . 1 54 54 SER N N 15 118.978 0.2 . 1 . . . . . 54 SER N . 50809 1 211 . 1 . 1 56 56 THR H H 1 7.176 0.020 . 1 . . . . . 56 THR H . 50809 1 212 . 1 . 1 56 56 THR C C 13 175.709 0.3 . 1 . . . . . 56 THR C . 50809 1 213 . 1 . 1 56 56 THR CA C 13 62.653 0.3 . 1 . . . . . 56 THR CA . 50809 1 214 . 1 . 1 56 56 THR CB C 13 68.002 0.3 . 1 . . . . . 56 THR CB . 50809 1 215 . 1 . 1 56 56 THR N N 15 105.24 0.2 . 1 . . . . . 56 THR N . 50809 1 216 . 1 . 1 57 57 LYS H H 1 7.317 0.020 . 1 . . . . . 57 LYS H . 50809 1 217 . 1 . 1 57 57 LYS C C 13 177.435 0.3 . 1 . . . . . 57 LYS C . 50809 1 218 . 1 . 1 57 57 LYS CA C 13 54.574 0.3 . 1 . . . . . 57 LYS CA . 50809 1 219 . 1 . 1 57 57 LYS CB C 13 32.109 0.3 . 1 . . . . . 57 LYS CB . 50809 1 220 . 1 . 1 57 57 LYS N N 15 120.923 0.2 . 1 . . . . . 57 LYS N . 50809 1 221 . 1 . 1 58 58 LEU H H 1 6.862 0.020 . 1 . . . . . 58 LEU H . 50809 1 222 . 1 . 1 58 58 LEU C C 13 178.102 0.3 . 1 . . . . . 58 LEU C . 50809 1 223 . 1 . 1 58 58 LEU CA C 13 58.022 0.3 . 1 . . . . . 58 LEU CA . 50809 1 224 . 1 . 1 58 58 LEU CB C 13 40.661 0.3 . 1 . . . . . 58 LEU CB . 50809 1 225 . 1 . 1 58 58 LEU N N 15 119.758 0.2 . 1 . . . . . 58 LEU N . 50809 1 226 . 1 . 1 59 59 ASN H H 1 8.207 0.020 . 1 . . . . . 59 ASN H . 50809 1 227 . 1 . 1 59 59 ASN C C 13 176.209 0.3 . 1 . . . . . 59 ASN C . 50809 1 228 . 1 . 1 59 59 ASN CA C 13 54.714 0.3 . 1 . . . . . 59 ASN CA . 50809 1 229 . 1 . 1 59 59 ASN CB C 13 37.512 0.3 . 1 . . . . . 59 ASN CB . 50809 1 230 . 1 . 1 59 59 ASN N N 15 114.396 0.2 . 1 . . . . . 59 ASN N . 50809 1 231 . 1 . 1 60 60 ASP H H 1 7.732 0.020 . 1 . . . . . 60 ASP H . 50809 1 232 . 1 . 1 60 60 ASP C C 13 176.138 0.3 . 1 . . . . . 60 ASP C . 50809 1 233 . 1 . 1 60 60 ASP CA C 13 54.438 0.3 . 1 . . . . . 60 ASP CA . 50809 1 234 . 1 . 1 60 60 ASP CB C 13 41.206 0.3 . 1 . . . . . 60 ASP CB . 50809 1 235 . 1 . 1 60 60 ASP N N 15 118.585 0.2 . 1 . . . . . 60 ASP N . 50809 1 236 . 1 . 1 61 61 LEU H H 1 7.162 0.020 . 1 . . . . . 61 LEU H . 50809 1 237 . 1 . 1 61 61 LEU C C 13 176.816 0.3 . 1 . . . . . 61 LEU C . 50809 1 238 . 1 . 1 61 61 LEU CA C 13 56.155 0.3 . 1 . . . . . 61 LEU CA . 50809 1 239 . 1 . 1 61 61 LEU CB C 13 43.246 0.3 . 1 . . . . . 61 LEU CB . 50809 1 240 . 1 . 1 61 61 LEU N N 15 120.55 0.2 . 1 . . . . . 61 LEU N . 50809 1 241 . 1 . 1 66 66 VAL H H 1 8.377 0.020 . 1 . . . . . 66 VAL H . 50809 1 242 . 1 . 1 66 66 VAL C C 13 173.841 0.3 . 1 . . . . . 66 VAL C . 50809 1 243 . 1 . 1 66 66 VAL CA C 13 60.283 0.3 . 1 . . . . . 66 VAL CA . 50809 1 244 . 1 . 1 66 66 VAL CB C 13 34.149 0.3 . 1 . . . . . 66 VAL CB . 50809 1 245 . 1 . 1 66 66 VAL N N 15 121.044 0.2 . 1 . . . . . 66 VAL N . 50809 1 246 . 1 . 1 67 67 TYR H H 1 8.545 0.020 . 1 . . . . . 67 TYR H . 50809 1 247 . 1 . 1 67 67 TYR C C 13 174.186 0.3 . 1 . . . . . 67 TYR C . 50809 1 248 . 1 . 1 67 67 TYR CA C 13 56.068 0.3 . 1 . . . . . 67 TYR CA . 50809 1 249 . 1 . 1 67 67 TYR CB C 13 38.945 0.3 . 1 . . . . . 67 TYR CB . 50809 1 250 . 1 . 1 67 67 TYR N N 15 124.454 0.2 . 1 . . . . . 67 TYR N . 50809 1 251 . 1 . 1 68 68 ALA H H 1 8.949 0.020 . 1 . . . . . 68 ALA H . 50809 1 252 . 1 . 1 68 68 ALA C C 13 175.793 0.3 . 1 . . . . . 68 ALA C . 50809 1 253 . 1 . 1 68 68 ALA CA C 13 49.09 0.3 . 1 . . . . . 68 ALA CA . 50809 1 254 . 1 . 1 68 68 ALA CB C 13 20.144 0.3 . 1 . . . . . 68 ALA CB . 50809 1 255 . 1 . 1 68 68 ALA N N 15 124.421 0.2 . 1 . . . . . 68 ALA N . 50809 1 256 . 1 . 1 69 69 ASP H H 1 9.454 0.020 . 1 . . . . . 69 ASP H . 50809 1 257 . 1 . 1 69 69 ASP C C 13 175.828 0.3 . 1 . . . . . 69 ASP C . 50809 1 258 . 1 . 1 69 69 ASP CA C 13 52.178 0.3 . 1 . . . . . 69 ASP CA . 50809 1 259 . 1 . 1 69 69 ASP CB C 13 41.371 0.3 . 1 . . . . . 69 ASP CB . 50809 1 260 . 1 . 1 69 69 ASP N N 15 131.589 0.2 . 1 . . . . . 69 ASP N . 50809 1 261 . 1 . 1 70 70 SER H H 1 8.817 0.020 . 1 . . . . . 70 SER H . 50809 1 262 . 1 . 1 70 70 SER C C 13 174.127 0.3 . 1 . . . . . 70 SER C . 50809 1 263 . 1 . 1 70 70 SER CA C 13 56.258 0.3 . 1 . . . . . 70 SER CA . 50809 1 264 . 1 . 1 70 70 SER CB C 13 66.072 0.3 . 1 . . . . . 70 SER CB . 50809 1 265 . 1 . 1 70 70 SER N N 15 113.345 0.2 . 1 . . . . . 70 SER N . 50809 1 266 . 1 . 1 71 71 PHE H H 1 7.617 0.020 . 1 . . . . . 71 PHE H . 50809 1 267 . 1 . 1 71 71 PHE C C 13 173.044 0.3 . 1 . . . . . 71 PHE C . 50809 1 268 . 1 . 1 71 71 PHE CA C 13 56.809 0.3 . 1 . . . . . 71 PHE CA . 50809 1 269 . 1 . 1 71 71 PHE CB C 13 38.559 0.3 . 1 . . . . . 71 PHE CB . 50809 1 270 . 1 . 1 71 71 PHE N N 15 115.111 0.2 . 1 . . . . . 71 PHE N . 50809 1 271 . 1 . 1 72 72 VAL H H 1 7.132 0.020 . 1 . . . . . 72 VAL H . 50809 1 272 . 1 . 1 72 72 VAL C C 13 175.531 0.3 . 1 . . . . . 72 VAL C . 50809 1 273 . 1 . 1 72 72 VAL CA C 13 60.901 0.3 . 1 . . . . . 72 VAL CA . 50809 1 274 . 1 . 1 72 72 VAL CB C 13 33.983 0.3 . 1 . . . . . 72 VAL CB . 50809 1 275 . 1 . 1 72 72 VAL N N 15 119.765 0.2 . 1 . . . . . 72 VAL N . 50809 1 276 . 1 . 1 73 73 ILE H H 1 7.881 0.020 . 1 . . . . . 73 ILE H . 50809 1 277 . 1 . 1 73 73 ILE C C 13 174.519 0.3 . 1 . . . . . 73 ILE C . 50809 1 278 . 1 . 1 73 73 ILE CA C 13 59.456 0.3 . 1 . . . . . 73 ILE CA . 50809 1 279 . 1 . 1 73 73 ILE CB C 13 40.434 0.3 . 1 . . . . . 73 ILE CB . 50809 1 280 . 1 . 1 73 73 ILE N N 15 119.915 0.2 . 1 . . . . . 73 ILE N . 50809 1 281 . 1 . 1 74 74 ARG H H 1 7.382 0.020 . 1 . . . . . 74 ARG H . 50809 1 282 . 1 . 1 74 74 ARG C C 13 179.101 0.3 . 1 . . . . . 74 ARG C . 50809 1 283 . 1 . 1 74 74 ARG CA C 13 54.328 0.3 . 1 . . . . . 74 ARG CA . 50809 1 284 . 1 . 1 74 74 ARG CB C 13 31.723 0.3 . 1 . . . . . 74 ARG CB . 50809 1 285 . 1 . 1 74 74 ARG N N 15 115.726 0.2 . 1 . . . . . 74 ARG N . 50809 1 286 . 1 . 1 75 75 GLY H H 1 8.336 0.020 . 1 . . . . . 75 GLY H . 50809 1 287 . 1 . 1 75 75 GLY C C 13 177.042 0.3 . 1 . . . . . 75 GLY C . 50809 1 288 . 1 . 1 75 75 GLY CA C 13 49.807 0.3 . 1 . . . . . 75 GLY CA . 50809 1 289 . 1 . 1 75 75 GLY N N 15 108.114 0.2 . 1 . . . . . 75 GLY N . 50809 1 290 . 1 . 1 76 76 ASP H H 1 8.788 0.020 . 1 . . . . . 76 ASP H . 50809 1 291 . 1 . 1 76 76 ASP C C 13 176.935 0.3 . 1 . . . . . 76 ASP C . 50809 1 292 . 1 . 1 76 76 ASP CA C 13 55.376 0.3 . 1 . . . . . 76 ASP CA . 50809 1 293 . 1 . 1 76 76 ASP CB C 13 39.331 0.3 . 1 . . . . . 76 ASP CB . 50809 1 294 . 1 . 1 76 76 ASP N N 15 120.153 0.2 . 1 . . . . . 76 ASP N . 50809 1 295 . 1 . 1 77 77 GLU H H 1 7.764 0.020 . 1 . . . . . 77 GLU H . 50809 1 296 . 1 . 1 77 77 GLU C C 13 177.673 0.3 . 1 . . . . . 77 GLU C . 50809 1 297 . 1 . 1 77 77 GLU CA C 13 55.596 0.3 . 1 . . . . . 77 GLU CA . 50809 1 298 . 1 . 1 77 77 GLU CB C 13 30.014 0.3 . 1 . . . . . 77 GLU CB . 50809 1 299 . 1 . 1 77 77 GLU N N 15 117.37 0.2 . 1 . . . . . 77 GLU N . 50809 1 300 . 1 . 1 78 78 VAL H H 1 7.045 0.020 . 1 . . . . . 78 VAL H . 50809 1 301 . 1 . 1 78 78 VAL C C 13 178.863 0.3 . 1 . . . . . 78 VAL C . 50809 1 302 . 1 . 1 78 78 VAL CA C 13 66.232 0.3 . 1 . . . . . 78 VAL CA . 50809 1 303 . 1 . 1 78 78 VAL CB C 13 30.289 0.3 . 1 . . . . . 78 VAL CB . 50809 1 304 . 1 . 1 78 78 VAL N N 15 124.164 0.2 . 1 . . . . . 78 VAL N . 50809 1 305 . 1 . 1 79 79 ARG H H 1 7.938 0.020 . 1 . . . . . 79 ARG H . 50809 1 306 . 1 . 1 79 79 ARG C C 13 176.328 0.3 . 1 . . . . . 79 ARG C . 50809 1 307 . 1 . 1 79 79 ARG CA C 13 56.975 0.3 . 1 . . . . . 79 ARG CA . 50809 1 308 . 1 . 1 79 79 ARG CB C 13 28.249 0.3 . 1 . . . . . 79 ARG CB . 50809 1 309 . 1 . 1 79 79 ARG N N 15 117.635 0.2 . 1 . . . . . 79 ARG N . 50809 1 310 . 1 . 1 80 80 GLN H H 1 7.625 0.020 . 1 . . . . . 80 GLN H . 50809 1 311 . 1 . 1 80 80 GLN C C 13 176.209 0.3 . 1 . . . . . 80 GLN C . 50809 1 312 . 1 . 1 80 80 GLN CA C 13 57.03 0.3 . 1 . . . . . 80 GLN CA . 50809 1 313 . 1 . 1 80 80 GLN CB C 13 28.387 0.3 . 1 . . . . . 80 GLN CB . 50809 1 314 . 1 . 1 80 80 GLN N N 15 115.826 0.2 . 1 . . . . . 80 GLN N . 50809 1 315 . 1 . 1 81 81 ILE H H 1 7.678 0.020 . 1 . . . . . 81 ILE H . 50809 1 316 . 1 . 1 81 81 ILE C C 13 172.591 0.3 . 1 . . . . . 81 ILE C . 50809 1 317 . 1 . 1 81 81 ILE CA C 13 56.037 0.3 . 1 . . . . . 81 ILE CA . 50809 1 318 . 1 . 1 81 81 ILE CB C 13 30.124 0.3 . 1 . . . . . 81 ILE CB . 50809 1 319 . 1 . 1 81 81 ILE N N 15 122.569 0.2 . 1 . . . . . 81 ILE N . 50809 1 320 . 1 . 1 82 82 ALA H H 1 7.246 0.020 . 1 . . . . . 82 ALA H . 50809 1 321 . 1 . 1 82 82 ALA C C 13 173.734 0.3 . 1 . . . . . 82 ALA C . 50809 1 322 . 1 . 1 82 82 ALA CA C 13 49.741 0.3 . 1 . . . . . 82 ALA CA . 50809 1 323 . 1 . 1 82 82 ALA CB C 13 18.821 0.3 . 1 . . . . . 82 ALA CB . 50809 1 324 . 1 . 1 82 82 ALA N N 15 121.366 0.2 . 1 . . . . . 82 ALA N . 50809 1 325 . 1 . 1 84 84 GLY H H 1 9.543 0.020 . 1 . . . . . 84 GLY H . 50809 1 326 . 1 . 1 84 84 GLY C C 13 174.781 0.3 . 1 . . . . . 84 GLY C . 50809 1 327 . 1 . 1 84 84 GLY CA C 13 45.837 0.3 . 1 . . . . . 84 GLY CA . 50809 1 328 . 1 . 1 84 84 GLY N N 15 113.131 0.2 . 1 . . . . . 84 GLY N . 50809 1 329 . 1 . 1 85 85 GLN H H 1 6.832 0.020 . 1 . . . . . 85 GLN H . 50809 1 330 . 1 . 1 85 85 GLN C C 13 174.15 0.3 . 1 . . . . . 85 GLN C . 50809 1 331 . 1 . 1 85 85 GLN CA C 13 54.108 0.3 . 1 . . . . . 85 GLN CA . 50809 1 332 . 1 . 1 85 85 GLN CB C 13 29.683 0.3 . 1 . . . . . 85 GLN CB . 50809 1 333 . 1 . 1 85 85 GLN N N 15 117.57 0.2 . 1 . . . . . 85 GLN N . 50809 1 334 . 1 . 1 86 86 THR H H 1 7.596 0.020 . 1 . . . . . 86 THR H . 50809 1 335 . 1 . 1 86 86 THR C C 13 172.425 0.3 . 1 . . . . . 86 THR C . 50809 1 336 . 1 . 1 86 86 THR CA C 13 59.235 0.3 . 1 . . . . . 86 THR CA . 50809 1 337 . 1 . 1 86 86 THR CB C 13 71.089 0.3 . 1 . . . . . 86 THR CB . 50809 1 338 . 1 . 1 86 86 THR N N 15 109.222 0.2 . 1 . . . . . 86 THR N . 50809 1 339 . 1 . 1 87 87 GLY H H 1 7.196 0.020 . 1 . . . . . 87 GLY H . 50809 1 340 . 1 . 1 87 87 GLY C C 13 173.71 0.3 . 1 . . . . . 87 GLY C . 50809 1 341 . 1 . 1 87 87 GLY CA C 13 43.053 0.3 . 1 . . . . . 87 GLY CA . 50809 1 342 . 1 . 1 87 87 GLY N N 15 109.447 0.2 . 1 . . . . . 87 GLY N . 50809 1 343 . 1 . 1 88 88 LYS H H 1 8.411 0.020 . 1 . . . . . 88 LYS H . 50809 1 344 . 1 . 1 88 88 LYS C C 13 180.267 0.3 . 1 . . . . . 88 LYS C . 50809 1 345 . 1 . 1 88 88 LYS CA C 13 59.07 0.3 . 1 . . . . . 88 LYS CA . 50809 1 346 . 1 . 1 88 88 LYS CB C 13 31.171 0.3 . 1 . . . . . 88 LYS CB . 50809 1 347 . 1 . 1 88 88 LYS N N 15 116.67 0.2 . 1 . . . . . 88 LYS N . 50809 1 348 . 1 . 1 89 89 ILE H H 1 8.269 0.020 . 1 . . . . . 89 ILE H . 50809 1 349 . 1 . 1 89 89 ILE C C 13 177.733 0.3 . 1 . . . . . 89 ILE C . 50809 1 350 . 1 . 1 89 89 ILE CA C 13 60.999 0.3 . 1 . . . . . 89 ILE CA . 50809 1 351 . 1 . 1 89 89 ILE CB C 13 33.542 0.3 . 1 . . . . . 89 ILE CB . 50809 1 352 . 1 . 1 89 89 ILE N N 15 117.27 0.2 . 1 . . . . . 89 ILE N . 50809 1 353 . 1 . 1 90 90 ALA H H 1 7.604 0.020 . 1 . . . . . 90 ALA H . 50809 1 354 . 1 . 1 90 90 ALA C C 13 177.423 0.3 . 1 . . . . . 90 ALA C . 50809 1 355 . 1 . 1 90 90 ALA CA C 13 53.549 0.3 . 1 . . . . . 90 ALA CA . 50809 1 356 . 1 . 1 90 90 ALA CB C 13 17.498 0.3 . 1 . . . . . 90 ALA CB . 50809 1 357 . 1 . 1 90 90 ALA N N 15 125.202 0.2 . 1 . . . . . 90 ALA N . 50809 1 358 . 1 . 1 91 91 ASP H H 1 8.541 0.020 . 1 . . . . . 91 ASP H . 50809 1 359 . 1 . 1 91 91 ASP C C 13 178.149 0.3 . 1 . . . . . 91 ASP C . 50809 1 360 . 1 . 1 91 91 ASP CA C 13 55.817 0.3 . 1 . . . . . 91 ASP CA . 50809 1 361 . 1 . 1 91 91 ASP CB C 13 38.945 0.3 . 1 . . . . . 91 ASP CB . 50809 1 362 . 1 . 1 91 91 ASP N N 15 110.373 0.2 . 1 . . . . . 91 ASP N . 50809 1 363 . 1 . 1 92 92 TYR H H 1 6.735 0.020 . 1 . . . . . 92 TYR H . 50809 1 364 . 1 . 1 92 92 TYR C C 13 175.721 0.3 . 1 . . . . . 92 TYR C . 50809 1 365 . 1 . 1 92 92 TYR CA C 13 53.314 0.3 . 1 . . . . . 92 TYR CA . 50809 1 366 . 1 . 1 92 92 TYR CB C 13 38.918 0.3 . 1 . . . . . 92 TYR CB . 50809 1 367 . 1 . 1 92 92 TYR N N 15 111.71 0.2 . 1 . . . . . 92 TYR N . 50809 1 368 . 1 . 1 93 93 ASN H H 1 8.023 0.020 . 1 . . . . . 93 ASN H . 50809 1 369 . 1 . 1 93 93 ASN C C 13 171.794 0.3 . 1 . . . . . 93 ASN C . 50809 1 370 . 1 . 1 93 93 ASN CA C 13 56.754 0.3 . 1 . . . . . 93 ASN CA . 50809 1 371 . 1 . 1 93 93 ASN CB C 13 43.852 0.3 . 1 . . . . . 93 ASN CB . 50809 1 372 . 1 . 1 93 93 ASN N N 15 118.409 0.2 . 1 . . . . . 93 ASN N . 50809 1 373 . 1 . 1 94 94 TYR H H 1 8.094 0.020 . 1 . . . . . 94 TYR H . 50809 1 374 . 1 . 1 94 94 TYR C C 13 171.14 0.3 . 1 . . . . . 94 TYR C . 50809 1 375 . 1 . 1 94 94 TYR CA C 13 58.684 0.3 . 1 . . . . . 94 TYR CA . 50809 1 376 . 1 . 1 94 94 TYR CB C 13 38.504 0.3 . 1 . . . . . 94 TYR CB . 50809 1 377 . 1 . 1 94 94 TYR N N 15 120.029 0.2 . 1 . . . . . 94 TYR N . 50809 1 378 . 1 . 1 95 95 LYS H H 1 8.172 0.020 . 1 . . . . . 95 LYS H . 50809 1 379 . 1 . 1 95 95 LYS C C 13 174.127 0.3 . 1 . . . . . 95 LYS C . 50809 1 380 . 1 . 1 95 95 LYS CA C 13 52.619 0.3 . 1 . . . . . 95 LYS CA . 50809 1 381 . 1 . 1 95 95 LYS CB C 13 33.267 0.3 . 1 . . . . . 95 LYS CB . 50809 1 382 . 1 . 1 95 95 LYS N N 15 130.193 0.2 . 1 . . . . . 95 LYS N . 50809 1 383 . 1 . 1 96 96 LEU H H 1 7.075 0.020 . 1 . . . . . 96 LEU H . 50809 1 384 . 1 . 1 96 96 LEU C C 13 174.983 0.3 . 1 . . . . . 96 LEU C . 50809 1 385 . 1 . 1 96 96 LEU CA C 13 50.473 0.3 . 1 . . . . . 96 LEU CA . 50809 1 386 . 1 . 1 96 96 LEU CB C 13 41.371 0.3 . 1 . . . . . 96 LEU CB . 50809 1 387 . 1 . 1 96 96 LEU N N 15 125.002 0.2 . 1 . . . . . 96 LEU N . 50809 1 388 . 1 . 1 98 98 ASP H H 1 8.599 0.020 . 1 . . . . . 98 ASP H . 50809 1 389 . 1 . 1 98 98 ASP C C 13 177.09 0.3 . 1 . . . . . 98 ASP C . 50809 1 390 . 1 . 1 98 98 ASP CA C 13 56.754 0.3 . 1 . . . . . 98 ASP CA . 50809 1 391 . 1 . 1 98 98 ASP CB C 13 39.662 0.3 . 1 . . . . . 98 ASP CB . 50809 1 392 . 1 . 1 98 98 ASP N N 15 119.407 0.2 . 1 . . . . . 98 ASP N . 50809 1 393 . 1 . 1 99 99 ASP H H 1 8.015 0.020 . 1 . . . . . 99 ASP H . 50809 1 394 . 1 . 1 99 99 ASP C C 13 174.674 0.3 . 1 . . . . . 99 ASP C . 50809 1 395 . 1 . 1 99 99 ASP CA C 13 52.068 0.3 . 1 . . . . . 99 ASP CA . 50809 1 396 . 1 . 1 99 99 ASP CB C 13 38.339 0.3 . 1 . . . . . 99 ASP CB . 50809 1 397 . 1 . 1 99 99 ASP N N 15 116.984 0.2 . 1 . . . . . 99 ASP N . 50809 1 398 . 1 . 1 100 100 PHE H H 1 6.773 0.020 . 1 . . . . . 100 PHE H . 50809 1 399 . 1 . 1 100 100 PHE C C 13 174.305 0.3 . 1 . . . . . 100 PHE C . 50809 1 400 . 1 . 1 100 100 PHE CA C 13 57.195 0.3 . 1 . . . . . 100 PHE CA . 50809 1 401 . 1 . 1 100 100 PHE CB C 13 40.214 0.3 . 1 . . . . . 100 PHE CB . 50809 1 402 . 1 . 1 100 100 PHE N N 15 119.45 0.2 . 1 . . . . . 100 PHE N . 50809 1 403 . 1 . 1 101 101 THR H H 1 7.746 0.020 . 1 . . . . . 101 THR H . 50809 1 404 . 1 . 1 101 101 THR C C 13 173.341 0.3 . 1 . . . . . 101 THR C . 50809 1 405 . 1 . 1 101 101 THR CA C 13 59.731 0.3 . 1 . . . . . 101 THR CA . 50809 1 406 . 1 . 1 101 101 THR CB C 13 69.6 0.3 . 1 . . . . . 101 THR CB . 50809 1 407 . 1 . 1 101 101 THR N N 15 124.147 0.2 . 1 . . . . . 101 THR N . 50809 1 408 . 1 . 1 102 102 GLY H H 1 8.054 0.020 . 1 . . . . . 102 GLY H . 50809 1 409 . 1 . 1 102 102 GLY C C 13 172.806 0.3 . 1 . . . . . 102 GLY C . 50809 1 410 . 1 . 1 102 102 GLY CA C 13 45.672 0.3 . 1 . . . . . 102 GLY CA . 50809 1 411 . 1 . 1 102 102 GLY N N 15 111.674 0.2 . 1 . . . . . 102 GLY N . 50809 1 412 . 1 . 1 103 103 CYS H H 1 9.128 0.020 . 1 . . . . . 103 CYS H . 50809 1 413 . 1 . 1 103 103 CYS C C 13 171.27 0.3 . 1 . . . . . 103 CYS C . 50809 1 414 . 1 . 1 103 103 CYS CA C 13 55.482 0.3 . 1 . . . . . 103 CYS CA . 50809 1 415 . 1 . 1 103 103 CYS CB C 13 50.579 0.3 . 1 . . . . . 103 CYS CB . 50809 1 416 . 1 . 1 103 103 CYS N N 15 115.669 0.2 . 1 . . . . . 103 CYS N . 50809 1 417 . 1 . 1 104 104 VAL H H 1 9.629 0.020 . 1 . . . . . 104 VAL H . 50809 1 418 . 1 . 1 104 104 VAL C C 13 173.782 0.3 . 1 . . . . . 104 VAL C . 50809 1 419 . 1 . 1 104 104 VAL CA C 13 62.819 0.3 . 1 . . . . . 104 VAL CA . 50809 1 420 . 1 . 1 104 104 VAL CB C 13 33.156 0.3 . 1 . . . . . 104 VAL CB . 50809 1 421 . 1 . 1 104 104 VAL N N 15 125.318 0.2 . 1 . . . . . 104 VAL N . 50809 1 422 . 1 . 1 105 105 ILE H H 1 8.823 0.020 . 1 . . . . . 105 ILE H . 50809 1 423 . 1 . 1 105 105 ILE C C 13 173.936 0.3 . 1 . . . . . 105 ILE C . 50809 1 424 . 1 . 1 105 105 ILE CA C 13 59.676 0.3 . 1 . . . . . 105 ILE CA . 50809 1 425 . 1 . 1 105 105 ILE CB C 13 40.103 0.3 . 1 . . . . . 105 ILE CB . 50809 1 426 . 1 . 1 105 105 ILE N N 15 129.878 0.2 . 1 . . . . . 105 ILE N . 50809 1 427 . 1 . 1 106 106 ALA H H 1 8.711 0.020 . 1 . . . . . 106 ALA H . 50809 1 428 . 1 . 1 106 106 ALA C C 13 177.459 0.3 . 1 . . . . . 106 ALA C . 50809 1 429 . 1 . 1 106 106 ALA CA C 13 50.138 0.3 . 1 . . . . . 106 ALA CA . 50809 1 430 . 1 . 1 106 106 ALA CB C 13 24.169 0.3 . 1 . . . . . 106 ALA CB . 50809 1 431 . 1 . 1 106 106 ALA N N 15 125.177 0.2 . 1 . . . . . 106 ALA N . 50809 1 432 . 1 . 1 107 107 TRP H H 1 8.768 0.020 . 1 . . . . . 107 TRP H . 50809 1 433 . 1 . 1 107 107 TRP C C 13 171.996 0.3 . 1 . . . . . 107 TRP C . 50809 1 434 . 1 . 1 107 107 TRP CA C 13 56.478 0.3 . 1 . . . . . 107 TRP CA . 50809 1 435 . 1 . 1 107 107 TRP CB C 13 32.715 0.3 . 1 . . . . . 107 TRP CB . 50809 1 436 . 1 . 1 107 107 TRP N N 15 118.907 0.2 . 1 . . . . . 107 TRP N . 50809 1 437 . 1 . 1 108 108 ASN H H 1 8.305 0.020 . 1 . . . . . 108 ASN H . 50809 1 438 . 1 . 1 108 108 ASN C C 13 175.959 0.3 . 1 . . . . . 108 ASN C . 50809 1 439 . 1 . 1 108 108 ASN CA C 13 53.694 0.3 . 1 . . . . . 108 ASN CA . 50809 1 440 . 1 . 1 108 108 ASN CB C 13 38.945 0.3 . 1 . . . . . 108 ASN CB . 50809 1 441 . 1 . 1 108 108 ASN N N 15 121.709 0.2 . 1 . . . . . 108 ASN N . 50809 1 442 . 1 . 1 109 109 SER H H 1 9.105 0.020 . 1 . . . . . 109 SER H . 50809 1 443 . 1 . 1 109 109 SER C C 13 176.531 0.3 . 1 . . . . . 109 SER C . 50809 1 444 . 1 . 1 109 109 SER CA C 13 56.478 0.3 . 1 . . . . . 109 SER CA . 50809 1 445 . 1 . 1 109 109 SER CB C 13 61.606 0.3 . 1 . . . . . 109 SER CB . 50809 1 446 . 1 . 1 109 109 SER N N 15 125.285 0.2 . 1 . . . . . 109 SER N . 50809 1 447 . 1 . 1 110 110 ASN H H 1 8.494 0.020 . 1 . . . . . 110 ASN H . 50809 1 448 . 1 . 1 110 110 ASN CA C 13 56.741 0.3 . 1 . . . . . 110 ASN CA . 50809 1 449 . 1 . 1 110 110 ASN CB C 13 39.111 0.3 . 1 . . . . . 110 ASN CB . 50809 1 450 . 1 . 1 110 110 ASN N N 15 124.703 0.2 . 1 . . . . . 110 ASN N . 50809 1 451 . 1 . 1 111 111 ASN H H 1 8.38 0.020 . 1 . . . . . 111 ASN H . 50809 1 452 . 1 . 1 111 111 ASN C C 13 175.15 0.3 . 1 . . . . . 111 ASN C . 50809 1 453 . 1 . 1 111 111 ASN CA C 13 55.013 0.3 . 1 . . . . . 111 ASN CA . 50809 1 454 . 1 . 1 111 111 ASN CB C 13 36.464 0.3 . 1 . . . . . 111 ASN CB . 50809 1 455 . 1 . 1 111 111 ASN N N 15 112.278 0.2 . 1 . . . . . 111 ASN N . 50809 1 456 . 1 . 1 112 112 LEU H H 1 7.334 0.020 . 1 . . . . . 112 LEU H . 50809 1 457 . 1 . 1 112 112 LEU C C 13 178.387 0.3 . 1 . . . . . 112 LEU C . 50809 1 458 . 1 . 1 112 112 LEU CA C 13 55.61 0.3 . 1 . . . . . 112 LEU CA . 50809 1 459 . 1 . 1 112 112 LEU CB C 13 43.687 0.3 . 1 . . . . . 112 LEU CB . 50809 1 460 . 1 . 1 112 112 LEU N N 15 118.635 0.2 . 1 . . . . . 112 LEU N . 50809 1 461 . 1 . 1 113 113 ASP H H 1 8.182 0.020 . 1 . . . . . 113 ASP H . 50809 1 462 . 1 . 1 113 113 ASP C C 13 175.769 0.3 . 1 . . . . . 113 ASP C . 50809 1 463 . 1 . 1 113 113 ASP CA C 13 55.376 0.3 . 1 . . . . . 113 ASP CA . 50809 1 464 . 1 . 1 113 113 ASP CB C 13 42.75 0.3 . 1 . . . . . 113 ASP CB . 50809 1 465 . 1 . 1 113 113 ASP N N 15 115.097 0.2 . 1 . . . . . 113 ASP N . 50809 1 466 . 1 . 1 114 114 SER H H 1 7.173 0.020 . 1 . . . . . 114 SER H . 50809 1 467 . 1 . 1 114 114 SER C C 13 173.484 0.3 . 1 . . . . . 114 SER C . 50809 1 468 . 1 . 1 114 114 SER CA C 13 57.327 0.3 . 1 . . . . . 114 SER CA . 50809 1 469 . 1 . 1 114 114 SER CB C 13 64.006 0.3 . 1 . . . . . 114 SER CB . 50809 1 470 . 1 . 1 114 114 SER N N 15 114.904 0.2 . 1 . . . . . 114 SER N . 50809 1 471 . 1 . 1 115 115 LYS H H 1 7.419 0.020 . 1 . . . . . 115 LYS H . 50809 1 472 . 1 . 1 115 115 LYS C C 13 176.554 0.3 . 1 . . . . . 115 LYS C . 50809 1 473 . 1 . 1 115 115 LYS CA C 13 54.515 0.3 . 1 . . . . . 115 LYS CA . 50809 1 474 . 1 . 1 115 115 LYS CB C 13 35.417 0.3 . 1 . . . . . 115 LYS CB . 50809 1 475 . 1 . 1 115 115 LYS N N 15 119.415 0.2 . 1 . . . . . 115 LYS N . 50809 1 476 . 1 . 1 116 116 VAL H H 1 8.747 0.020 . 1 . . . . . 116 VAL H . 50809 1 477 . 1 . 1 116 116 VAL CA C 13 64.969 0.3 . 1 . . . . . 116 VAL CA . 50809 1 478 . 1 . 1 116 116 VAL CB C 13 30.675 0.3 . 1 . . . . . 116 VAL CB . 50809 1 479 . 1 . 1 116 116 VAL N N 15 126.672 0.2 . 1 . . . . . 116 VAL N . 50809 1 480 . 1 . 1 117 117 GLY H H 1 8.871 0.020 . 1 . . . . . 117 GLY H . 50809 1 481 . 1 . 1 117 117 GLY C C 13 174.436 0.3 . 1 . . . . . 117 GLY C . 50809 1 482 . 1 . 1 117 117 GLY CA C 13 44.955 0.3 . 1 . . . . . 117 GLY CA . 50809 1 483 . 1 . 1 117 117 GLY N N 15 117.537 0.2 . 1 . . . . . 117 GLY N . 50809 1 484 . 1 . 1 118 118 GLY H H 1 8.172 0.020 . 1 . . . . . 118 GLY H . 50809 1 485 . 1 . 1 118 118 GLY C C 13 172.71 0.3 . 1 . . . . . 118 GLY C . 50809 1 486 . 1 . 1 118 118 GLY CA C 13 44.211 0.3 . 1 . . . . . 118 GLY CA . 50809 1 487 . 1 . 1 118 118 GLY N N 15 109.83 0.2 . 1 . . . . . 118 GLY N . 50809 1 488 . 1 . 1 119 119 ASN H H 1 8.039 0.020 . 1 . . . . . 119 ASN H . 50809 1 489 . 1 . 1 119 119 ASN C C 13 176.174 0.3 . 1 . . . . . 119 ASN C . 50809 1 490 . 1 . 1 119 119 ASN CA C 13 51.792 0.3 . 1 . . . . . 119 ASN CA . 50809 1 491 . 1 . 1 119 119 ASN CB C 13 38.229 0.3 . 1 . . . . . 119 ASN CB . 50809 1 492 . 1 . 1 119 119 ASN N N 15 121.373 0.2 . 1 . . . . . 119 ASN N . 50809 1 493 . 1 . 1 123 123 LEU H H 1 8.94 0.020 . 1 . . . . . 123 LEU H . 50809 1 494 . 1 . 1 123 123 LEU CA C 13 53.942 0.3 . 1 . . . . . 123 LEU CA . 50809 1 495 . 1 . 1 123 123 LEU CB C 13 46.278 0.3 . 1 . . . . . 123 LEU CB . 50809 1 496 . 1 . 1 123 123 LEU N N 15 124.064 0.2 . 1 . . . . . 123 LEU N . 50809 1 497 . 1 . 1 124 124 TYR H H 1 8.404 0.020 . 1 . . . . . 124 TYR H . 50809 1 498 . 1 . 1 124 124 TYR C C 13 172.151 0.3 . 1 . . . . . 124 TYR C . 50809 1 499 . 1 . 1 124 124 TYR CA C 13 55.376 0.3 . 1 . . . . . 124 TYR CA . 50809 1 500 . 1 . 1 124 124 TYR CB C 13 40.434 0.3 . 1 . . . . . 124 TYR CB . 50809 1 501 . 1 . 1 124 124 TYR N N 15 116.019 0.2 . 1 . . . . . 124 TYR N . 50809 1 502 . 1 . 1 125 125 ARG H H 1 10.695 0.020 . 1 . . . . . 125 ARG H . 50809 1 503 . 1 . 1 125 125 ARG C C 13 175.614 0.3 . 1 . . . . . 125 ARG C . 50809 1 504 . 1 . 1 125 125 ARG CA C 13 56.34 0.3 . 1 . . . . . 125 ARG CA . 50809 1 505 . 1 . 1 125 125 ARG CB C 13 29.131 0.3 . 1 . . . . . 125 ARG CB . 50809 1 506 . 1 . 1 125 125 ARG N N 15 124.687 0.2 . 1 . . . . . 125 ARG N . 50809 1 507 . 1 . 1 126 126 LEU H H 1 8.202 0.020 . 1 . . . . . 126 LEU H . 50809 1 508 . 1 . 1 126 126 LEU C C 13 173.841 0.3 . 1 . . . . . 126 LEU C . 50809 1 509 . 1 . 1 126 126 LEU CA C 13 54.544 0.3 . 1 . . . . . 126 LEU CA . 50809 1 510 . 1 . 1 126 126 LEU CB C 13 43.824 0.3 . 1 . . . . . 126 LEU CB . 50809 1 511 . 1 . 1 126 126 LEU N N 15 127.344 0.2 . 1 . . . . . 126 LEU N . 50809 1 512 . 1 . 1 127 127 PHE H H 1 6.338 0.020 . 1 . . . . . 127 PHE H . 50809 1 513 . 1 . 1 127 127 PHE C C 13 174.079 0.3 . 1 . . . . . 127 PHE C . 50809 1 514 . 1 . 1 127 127 PHE CA C 13 54.549 0.3 . 1 . . . . . 127 PHE CA . 50809 1 515 . 1 . 1 127 127 PHE CB C 13 42.033 0.3 . 1 . . . . . 127 PHE CB . 50809 1 516 . 1 . 1 127 127 PHE N N 15 113.045 0.2 . 1 . . . . . 127 PHE N . 50809 1 517 . 1 . 1 128 128 ARG H H 1 7.023 0.020 . 1 . . . . . 128 ARG H . 50809 1 518 . 1 . 1 128 128 ARG C C 13 174.377 0.3 . 1 . . . . . 128 ARG C . 50809 1 519 . 1 . 1 128 128 ARG CA C 13 55.982 0.3 . 1 . . . . . 128 ARG CA . 50809 1 520 . 1 . 1 128 128 ARG CB C 13 32.495 0.3 . 1 . . . . . 128 ARG CB . 50809 1 521 . 1 . 1 128 128 ARG N N 15 121.223 0.2 . 1 . . . . . 128 ARG N . 50809 1 522 . 1 . 1 129 129 LYS H H 1 8.814 0.020 . 1 . . . . . 129 LYS H . 50809 1 523 . 1 . 1 129 129 LYS C C 13 175.888 0.3 . 1 . . . . . 129 LYS C . 50809 1 524 . 1 . 1 129 129 LYS CA C 13 58.243 0.3 . 1 . . . . . 129 LYS CA . 50809 1 525 . 1 . 1 129 129 LYS CB C 13 32.109 0.3 . 1 . . . . . 129 LYS CB . 50809 1 526 . 1 . 1 129 129 LYS N N 15 123.765 0.2 . 1 . . . . . 129 LYS N . 50809 1 527 . 1 . 1 130 130 SER H H 1 7.18 0.020 . 1 . . . . . 130 SER H . 50809 1 528 . 1 . 1 130 130 SER C C 13 173.722 0.3 . 1 . . . . . 130 SER C . 50809 1 529 . 1 . 1 130 130 SER CA C 13 56.203 0.3 . 1 . . . . . 130 SER CA . 50809 1 530 . 1 . 1 130 130 SER CB C 13 65.024 0.3 . 1 . . . . . 130 SER CB . 50809 1 531 . 1 . 1 130 130 SER N N 15 109.629 0.2 . 1 . . . . . 130 SER N . 50809 1 532 . 1 . 1 131 131 ASN H H 1 8.707 0.020 . 1 . . . . . 131 ASN H . 50809 1 533 . 1 . 1 131 131 ASN C C 13 177.34 0.3 . 1 . . . . . 131 ASN C . 50809 1 534 . 1 . 1 131 131 ASN CA C 13 52.564 0.3 . 1 . . . . . 131 ASN CA . 50809 1 535 . 1 . 1 131 131 ASN CB C 13 36.795 0.3 . 1 . . . . . 131 ASN CB . 50809 1 536 . 1 . 1 131 131 ASN N N 15 122.793 0.2 . 1 . . . . . 131 ASN N . 50809 1 537 . 1 . 1 132 132 LEU H H 1 8.87 0.020 . 1 . . . . . 132 LEU H . 50809 1 538 . 1 . 1 132 132 LEU CA C 13 54.769 0.3 . 1 . . . . . 132 LEU CA . 50809 1 539 . 1 . 1 132 132 LEU CB C 13 42.198 0.3 . 1 . . . . . 132 LEU CB . 50809 1 540 . 1 . 1 132 132 LEU N N 15 122.046 0.2 . 1 . . . . . 132 LEU N . 50809 1 541 . 1 . 1 133 133 LYS H H 1 8.851 0.020 . 1 . . . . . 133 LYS H . 50809 1 542 . 1 . 1 133 133 LYS C C 13 173.829 0.3 . 1 . . . . . 133 LYS C . 50809 1 543 . 1 . 1 133 133 LYS CA C 13 54.438 0.3 . 1 . . . . . 133 LYS CA . 50809 1 544 . 1 . 1 133 133 LYS CB C 13 29.573 0.3 . 1 . . . . . 133 LYS CB . 50809 1 545 . 1 . 1 133 133 LYS N N 15 122.652 0.2 . 1 . . . . . 133 LYS N . 50809 1 546 . 1 . 1 135 135 PHE H H 1 8.281 0.020 . 1 . . . . . 135 PHE H . 50809 1 547 . 1 . 1 135 135 PHE C C 13 173.877 0.3 . 1 . . . . . 135 PHE C . 50809 1 548 . 1 . 1 135 135 PHE CA C 13 58.684 0.3 . 1 . . . . . 135 PHE CA . 50809 1 549 . 1 . 1 135 135 PHE CB C 13 35.031 0.3 . 1 . . . . . 135 PHE CB . 50809 1 550 . 1 . 1 135 135 PHE N N 15 117.463 0.2 . 1 . . . . . 135 PHE N . 50809 1 551 . 1 . 1 136 136 GLU H H 1 7.984 0.020 . 1 . . . . . 136 GLU H . 50809 1 552 . 1 . 1 136 136 GLU C C 13 175.555 0.3 . 1 . . . . . 136 GLU C . 50809 1 553 . 1 . 1 136 136 GLU CA C 13 56.258 0.3 . 1 . . . . . 136 GLU CA . 50809 1 554 . 1 . 1 136 136 GLU CB C 13 30.565 0.3 . 1 . . . . . 136 GLU CB . 50809 1 555 . 1 . 1 136 136 GLU N N 15 121.931 0.2 . 1 . . . . . 136 GLU N . 50809 1 556 . 1 . 1 137 137 ARG H H 1 8.482 0.020 . 1 . . . . . 137 ARG H . 50809 1 557 . 1 . 1 137 137 ARG C C 13 174.757 0.3 . 1 . . . . . 137 ARG C . 50809 1 558 . 1 . 1 137 137 ARG CA C 13 54.438 0.3 . 1 . . . . . 137 ARG CA . 50809 1 559 . 1 . 1 137 137 ARG CB C 13 33.156 0.3 . 1 . . . . . 137 ARG CB . 50809 1 560 . 1 . 1 137 137 ARG N N 15 128.408 0.2 . 1 . . . . . 137 ARG N . 50809 1 561 . 1 . 1 138 138 ASP H H 1 8.943 0.020 . 1 . . . . . 138 ASP H . 50809 1 562 . 1 . 1 138 138 ASP C C 13 176.174 0.3 . 1 . . . . . 138 ASP C . 50809 1 563 . 1 . 1 138 138 ASP CA C 13 52.233 0.3 . 1 . . . . . 138 ASP CA . 50809 1 564 . 1 . 1 138 138 ASP CB C 13 41.868 0.3 . 1 . . . . . 138 ASP CB . 50809 1 565 . 1 . 1 138 138 ASP N N 15 128.698 0.2 . 1 . . . . . 138 ASP N . 50809 1 566 . 1 . 1 139 139 ILE H H 1 8.552 0.020 . 1 . . . . . 139 ILE H . 50809 1 567 . 1 . 1 139 139 ILE C C 13 176.281 0.3 . 1 . . . . . 139 ILE C . 50809 1 568 . 1 . 1 139 139 ILE CA C 13 59.621 0.3 . 1 . . . . . 139 ILE CA . 50809 1 569 . 1 . 1 139 139 ILE CB C 13 36.961 0.3 . 1 . . . . . 139 ILE CB . 50809 1 570 . 1 . 1 139 139 ILE N N 15 117.67 0.2 . 1 . . . . . 139 ILE N . 50809 1 571 . 1 . 1 140 140 SER H H 1 8.562 0.020 . 1 . . . . . 140 SER H . 50809 1 572 . 1 . 1 140 140 SER C C 13 175.864 0.3 . 1 . . . . . 140 SER C . 50809 1 573 . 1 . 1 140 140 SER CA C 13 59.345 0.3 . 1 . . . . . 140 SER CA . 50809 1 574 . 1 . 1 140 140 SER CB C 13 63.977 0.3 . 1 . . . . . 140 SER CB . 50809 1 575 . 1 . 1 140 140 SER N N 15 120.63 0.2 . 1 . . . . . 140 SER N . 50809 1 576 . 1 . 1 141 141 THR H H 1 8.76 0.020 . 1 . . . . . 141 THR H . 50809 1 577 . 1 . 1 141 141 THR C C 13 173.698 0.3 . 1 . . . . . 141 THR C . 50809 1 578 . 1 . 1 141 141 THR CA C 13 59.345 0.3 . 1 . . . . . 141 THR CA . 50809 1 579 . 1 . 1 141 141 THR CB C 13 68.139 0.3 . 1 . . . . . 141 THR CB . 50809 1 580 . 1 . 1 141 141 THR N N 15 113.638 0.2 . 1 . . . . . 141 THR N . 50809 1 581 . 1 . 1 142 142 GLU H H 1 8.136 0.020 . 1 . . . . . 142 GLU H . 50809 1 582 . 1 . 1 142 142 GLU C C 13 176.507 0.3 . 1 . . . . . 142 GLU C . 50809 1 583 . 1 . 1 142 142 GLU CA C 13 55.348 0.3 . 1 . . . . . 142 GLU CA . 50809 1 584 . 1 . 1 142 142 GLU CB C 13 29.573 0.3 . 1 . . . . . 142 GLU CB . 50809 1 585 . 1 . 1 142 142 GLU N N 15 122.876 0.2 . 1 . . . . . 142 GLU N . 50809 1 586 . 1 . 1 143 143 ILE H H 1 8.271 0.020 . 1 . . . . . 143 ILE H . 50809 1 587 . 1 . 1 143 143 ILE C C 13 175.567 0.3 . 1 . . . . . 143 ILE C . 50809 1 588 . 1 . 1 143 143 ILE CA C 13 59.934 0.3 . 1 . . . . . 143 ILE CA . 50809 1 589 . 1 . 1 143 143 ILE CB C 13 34.59 0.3 . 1 . . . . . 143 ILE CB . 50809 1 590 . 1 . 1 143 143 ILE N N 15 123.798 0.2 . 1 . . . . . 143 ILE N . 50809 1 591 . 1 . 1 144 144 TYR H H 1 9.09 0.020 . 1 . . . . . 144 TYR H . 50809 1 592 . 1 . 1 144 144 TYR C C 13 173.127 0.3 . 1 . . . . . 144 TYR C . 50809 1 593 . 1 . 1 144 144 TYR CA C 13 57.802 0.3 . 1 . . . . . 144 TYR CA . 50809 1 594 . 1 . 1 144 144 TYR CB C 13 38.339 0.3 . 1 . . . . . 144 TYR CB . 50809 1 595 . 1 . 1 144 144 TYR N N 15 130.359 0.2 . 1 . . . . . 144 TYR N . 50809 1 596 . 1 . 1 145 145 GLN H H 1 7.778 0.020 . 1 . . . . . 145 GLN H . 50809 1 597 . 1 . 1 145 145 GLN C C 13 173.353 0.3 . 1 . . . . . 145 GLN C . 50809 1 598 . 1 . 1 145 145 GLN CA C 13 54.438 0.3 . 1 . . . . . 145 GLN CA . 50809 1 599 . 1 . 1 145 145 GLN CB C 13 27.643 0.3 . 1 . . . . . 145 GLN CB . 50809 1 600 . 1 . 1 145 145 GLN N N 15 130.426 0.2 . 1 . . . . . 145 GLN N . 50809 1 601 . 1 . 1 146 146 ALA H H 1 8.04 0.020 . 1 . . . . . 146 ALA H . 50809 1 602 . 1 . 1 146 146 ALA C C 13 177.744 0.3 . 1 . . . . . 146 ALA C . 50809 1 603 . 1 . 1 146 146 ALA CA C 13 51.737 0.3 . 1 . . . . . 146 ALA CA . 50809 1 604 . 1 . 1 146 146 ALA CB C 13 18.987 0.3 . 1 . . . . . 146 ALA CB . 50809 1 605 . 1 . 1 146 146 ALA N N 15 130.21 0.2 . 1 . . . . . 146 ALA N . 50809 1 606 . 1 . 1 147 147 GLY H H 1 7.489 0.020 . 1 . . . . . 147 GLY H . 50809 1 607 . 1 . 1 147 147 GLY C C 13 174.4 0.3 . 1 . . . . . 147 GLY C . 50809 1 608 . 1 . 1 147 147 GLY CA C 13 43.687 0.3 . 1 . . . . . 147 GLY CA . 50809 1 609 . 1 . 1 147 147 GLY N N 15 107.738 0.2 . 1 . . . . . 147 GLY N . 50809 1 610 . 1 . 1 149 149 THR H H 1 7.391 0.020 . 1 . . . . . 149 THR H . 50809 1 611 . 1 . 1 149 149 THR C C 13 171.842 0.3 . 1 . . . . . 149 THR C . 50809 1 612 . 1 . 1 149 149 THR CA C 13 59.026 0.3 . 1 . . . . . 149 THR CA . 50809 1 613 . 1 . 1 149 149 THR CB C 13 68.994 0.3 . 1 . . . . . 149 THR CB . 50809 1 614 . 1 . 1 149 149 THR N N 15 117.985 0.2 . 1 . . . . . 149 THR N . 50809 1 615 . 1 . 1 151 151 CYS H H 1 8.411 0.020 . 1 . . . . . 151 CYS H . 50809 1 616 . 1 . 1 151 151 CYS C C 13 176.174 0.3 . 1 . . . . . 151 CYS C . 50809 1 617 . 1 . 1 151 151 CYS CA C 13 54.714 0.3 . 1 . . . . . 151 CYS CA . 50809 1 618 . 1 . 1 151 151 CYS CB C 13 39.221 0.3 . 1 . . . . . 151 CYS CB . 50809 1 619 . 1 . 1 151 151 CYS N N 15 119.972 0.2 . 1 . . . . . 151 CYS N . 50809 1 620 . 1 . 1 152 152 ASN H H 1 8.667 0.020 . 1 . . . . . 152 ASN H . 50809 1 621 . 1 . 1 152 152 ASN C C 13 175.364 0.3 . 1 . . . . . 152 ASN C . 50809 1 622 . 1 . 1 152 152 ASN CA C 13 53.722 0.3 . 1 . . . . . 152 ASN CA . 50809 1 623 . 1 . 1 152 152 ASN CB C 13 37.291 0.3 . 1 . . . . . 152 ASN CB . 50809 1 624 . 1 . 1 152 152 ASN N N 15 117.613 0.2 . 1 . . . . . 152 ASN N . 50809 1 625 . 1 . 1 153 153 GLY H H 1 8.17 0.020 . 1 . . . . . 153 GLY H . 50809 1 626 . 1 . 1 153 153 GLY C C 13 173.817 0.3 . 1 . . . . . 153 GLY C . 50809 1 627 . 1 . 1 153 153 GLY CA C 13 45.424 0.3 . 1 . . . . . 153 GLY CA . 50809 1 628 . 1 . 1 153 153 GLY N N 15 102.87 0.2 . 1 . . . . . 153 GLY N . 50809 1 629 . 1 . 1 154 154 VAL H H 1 7.307 0.020 . 1 . . . . . 154 VAL H . 50809 1 630 . 1 . 1 154 154 VAL C C 13 175.162 0.3 . 1 . . . . . 154 VAL C . 50809 1 631 . 1 . 1 154 154 VAL CA C 13 60.228 0.3 . 1 . . . . . 154 VAL CA . 50809 1 632 . 1 . 1 154 154 VAL CB C 13 33.983 0.3 . 1 . . . . . 154 VAL CB . 50809 1 633 . 1 . 1 154 154 VAL N N 15 119.121 0.2 . 1 . . . . . 154 VAL N . 50809 1 634 . 1 . 1 155 155 GLU H H 1 8.328 0.020 . 1 . . . . . 155 GLU H . 50809 1 635 . 1 . 1 155 155 GLU C C 13 176.495 0.3 . 1 . . . . . 155 GLU C . 50809 1 636 . 1 . 1 155 155 GLU CA C 13 56.068 0.3 . 1 . . . . . 155 GLU CA . 50809 1 637 . 1 . 1 155 155 GLU CB C 13 30.289 0.3 . 1 . . . . . 155 GLU CB . 50809 1 638 . 1 . 1 155 155 GLU N N 15 124.479 0.2 . 1 . . . . . 155 GLU N . 50809 1 639 . 1 . 1 156 156 GLY H H 1 8.674 0.020 . 1 . . . . . 156 GLY H . 50809 1 640 . 1 . 1 156 156 GLY C C 13 173.508 0.3 . 1 . . . . . 156 GLY C . 50809 1 641 . 1 . 1 156 156 GLY CA C 13 44.845 0.3 . 1 . . . . . 156 GLY CA . 50809 1 642 . 1 . 1 156 156 GLY N N 15 110.484 0.2 . 1 . . . . . 156 GLY N . 50809 1 643 . 1 . 1 157 157 PHE H H 1 8.59 0.020 . 1 . . . . . 157 PHE H . 50809 1 644 . 1 . 1 157 157 PHE C C 13 176.721 0.3 . 1 . . . . . 157 PHE C . 50809 1 645 . 1 . 1 157 157 PHE CA C 13 59.373 0.3 . 1 . . . . . 157 PHE CA . 50809 1 646 . 1 . 1 157 157 PHE CB C 13 37.595 0.3 . 1 . . . . . 157 PHE CB . 50809 1 647 . 1 . 1 157 157 PHE N N 15 126.215 0.2 . 1 . . . . . 157 PHE N . 50809 1 648 . 1 . 1 158 158 ASN H H 1 8.145 0.020 . 1 . . . . . 158 ASN H . 50809 1 649 . 1 . 1 158 158 ASN C C 13 173.103 0.3 . 1 . . . . . 158 ASN C . 50809 1 650 . 1 . 1 158 158 ASN CA C 13 53.639 0.3 . 1 . . . . . 158 ASN CA . 50809 1 651 . 1 . 1 158 158 ASN CB C 13 36.795 0.3 . 1 . . . . . 158 ASN CB . 50809 1 652 . 1 . 1 158 158 ASN N N 15 120.437 0.2 . 1 . . . . . 158 ASN N . 50809 1 653 . 1 . 1 159 159 CYS H H 1 7.148 0.020 . 1 . . . . . 159 CYS H . 50809 1 654 . 1 . 1 159 159 CYS CA C 13 56.155 0.3 . 1 . . . . . 159 CYS CA . 50809 1 655 . 1 . 1 159 159 CYS CB C 13 43.852 0.3 . 1 . . . . . 159 CYS CB . 50809 1 656 . 1 . 1 159 159 CYS N N 15 120.637 0.2 . 1 . . . . . 159 CYS N . 50809 1 657 . 1 . 1 160 160 TYR H H 1 8.307 0.020 . 1 . . . . . 160 TYR H . 50809 1 658 . 1 . 1 160 160 TYR CA C 13 54.879 0.3 . 1 . . . . . 160 TYR CA . 50809 1 659 . 1 . 1 160 160 TYR CB C 13 40.82 0.3 . 1 . . . . . 160 TYR CB . 50809 1 660 . 1 . 1 160 160 TYR N N 15 121.495 0.2 . 1 . . . . . 160 TYR N . 50809 1 661 . 1 . 1 161 161 PHE H H 1 9.549 0.020 . 1 . . . . . 161 PHE H . 50809 1 662 . 1 . 1 161 161 PHE C C 13 177.328 0.3 . 1 . . . . . 161 PHE C . 50809 1 663 . 1 . 1 161 161 PHE CA C 13 57.085 0.3 . 1 . . . . . 161 PHE CA . 50809 1 664 . 1 . 1 161 161 PHE CB C 13 38.504 0.3 . 1 . . . . . 161 PHE CB . 50809 1 665 . 1 . 1 161 161 PHE N N 15 129.537 0.2 . 1 . . . . . 161 PHE N . 50809 1 666 . 1 . 1 163 163 LEU H H 1 5.899 0.020 . 1 . . . . . 163 LEU H . 50809 1 667 . 1 . 1 163 163 LEU C C 13 175.46 0.3 . 1 . . . . . 163 LEU C . 50809 1 668 . 1 . 1 163 163 LEU CA C 13 52.178 0.3 . 1 . . . . . 163 LEU CA . 50809 1 669 . 1 . 1 163 163 LEU CB C 13 42.86 0.3 . 1 . . . . . 163 LEU CB . 50809 1 670 . 1 . 1 163 163 LEU N N 15 116.641 0.2 . 1 . . . . . 163 LEU N . 50809 1 671 . 1 . 1 164 164 GLN H H 1 8.429 0.020 . 1 . . . . . 164 GLN H . 50809 1 672 . 1 . 1 164 164 GLN C C 13 173.056 0.3 . 1 . . . . . 164 GLN C . 50809 1 673 . 1 . 1 164 164 GLN CA C 13 52.674 0.3 . 1 . . . . . 164 GLN CA . 50809 1 674 . 1 . 1 164 164 GLN CB C 13 32.054 0.3 . 1 . . . . . 164 GLN CB . 50809 1 675 . 1 . 1 164 164 GLN N N 15 121.595 0.2 . 1 . . . . . 164 GLN N . 50809 1 676 . 1 . 1 165 165 SER H H 1 8.396 0.020 . 1 . . . . . 165 SER H . 50809 1 677 . 1 . 1 165 165 SER C C 13 177.59 0.3 . 1 . . . . . 165 SER C . 50809 1 678 . 1 . 1 165 165 SER CA C 13 57.085 0.3 . 1 . . . . . 165 SER CA . 50809 1 679 . 1 . 1 165 165 SER CB C 13 63.922 0.3 . 1 . . . . . 165 SER CB . 50809 1 680 . 1 . 1 165 165 SER N N 15 116.312 0.2 . 1 . . . . . 165 SER N . 50809 1 681 . 1 . 1 166 166 TYR H H 1 8.335 0.020 . 1 . . . . . 166 TYR H . 50809 1 682 . 1 . 1 166 166 TYR C C 13 177.697 0.3 . 1 . . . . . 166 TYR C . 50809 1 683 . 1 . 1 166 166 TYR CA C 13 60.461 0.3 . 1 . . . . . 166 TYR CA . 50809 1 684 . 1 . 1 166 166 TYR CB C 13 38.339 0.3 . 1 . . . . . 166 TYR CB . 50809 1 685 . 1 . 1 166 166 TYR N N 15 124.446 0.2 . 1 . . . . . 166 TYR N . 50809 1 686 . 1 . 1 167 167 GLY H H 1 7.892 0.020 . 1 . . . . . 167 GLY H . 50809 1 687 . 1 . 1 167 167 GLY C C 13 175.352 0.3 . 1 . . . . . 167 GLY C . 50809 1 688 . 1 . 1 167 167 GLY CA C 13 46.513 0.3 . 1 . . . . . 167 GLY CA . 50809 1 689 . 1 . 1 167 167 GLY N N 15 106.534 0.2 . 1 . . . . . 167 GLY N . 50809 1 690 . 1 . 1 171 171 THR H H 1 6.916 0.020 . 1 . . . . . 171 THR H . 50809 1 691 . 1 . 1 171 171 THR C C 13 174.817 0.3 . 1 . . . . . 171 THR C . 50809 1 692 . 1 . 1 171 171 THR CA C 13 60.503 0.3 . 1 . . . . . 171 THR CA . 50809 1 693 . 1 . 1 171 171 THR CB C 13 68.332 0.3 . 1 . . . . . 171 THR CB . 50809 1 694 . 1 . 1 171 171 THR N N 15 103.903 0.2 . 1 . . . . . 171 THR N . 50809 1 695 . 1 . 1 172 172 ASN H H 1 7.436 0.020 . 1 . . . . . 172 ASN H . 50809 1 696 . 1 . 1 172 172 ASN C C 13 176.233 0.3 . 1 . . . . . 172 ASN C . 50809 1 697 . 1 . 1 172 172 ASN CA C 13 52.787 0.3 . 1 . . . . . 172 ASN CA . 50809 1 698 . 1 . 1 172 172 ASN CB C 13 38.67 0.3 . 1 . . . . . 172 ASN CB . 50809 1 699 . 1 . 1 172 172 ASN N N 15 121.988 0.2 . 1 . . . . . 172 ASN N . 50809 1 700 . 1 . 1 173 173 GLY H H 1 8.645 0.020 . 1 . . . . . 173 GLY H . 50809 1 701 . 1 . 1 173 173 GLY C C 13 176.102 0.3 . 1 . . . . . 173 GLY C . 50809 1 702 . 1 . 1 173 173 GLY CA C 13 44.652 0.3 . 1 . . . . . 173 GLY CA . 50809 1 703 . 1 . 1 173 173 GLY N N 15 108.5 0.2 . 1 . . . . . 173 GLY N . 50809 1 704 . 1 . 1 174 174 VAL H H 1 8.387 0.020 . 1 . . . . . 174 VAL H . 50809 1 705 . 1 . 1 174 174 VAL C C 13 177.852 0.3 . 1 . . . . . 174 VAL C . 50809 1 706 . 1 . 1 174 174 VAL CA C 13 66.403 0.3 . 1 . . . . . 174 VAL CA . 50809 1 707 . 1 . 1 174 174 VAL CB C 13 31.006 0.3 . 1 . . . . . 174 VAL CB . 50809 1 708 . 1 . 1 174 174 VAL N N 15 120.558 0.2 . 1 . . . . . 174 VAL N . 50809 1 709 . 1 . 1 175 175 GLY H H 1 8.578 0.020 . 1 . . . . . 175 GLY H . 50809 1 710 . 1 . 1 175 175 GLY C C 13 174.436 0.3 . 1 . . . . . 175 GLY C . 50809 1 711 . 1 . 1 175 175 GLY CA C 13 45.562 0.3 . 1 . . . . . 175 GLY CA . 50809 1 712 . 1 . 1 175 175 GLY N N 15 107.31 0.2 . 1 . . . . . 175 GLY N . 50809 1 713 . 1 . 1 176 176 TYR H H 1 7.996 0.020 . 1 . . . . . 176 TYR H . 50809 1 714 . 1 . 1 176 176 TYR C C 13 175.65 0.3 . 1 . . . . . 176 TYR C . 50809 1 715 . 1 . 1 176 176 TYR CA C 13 56.699 0.3 . 1 . . . . . 176 TYR CA . 50809 1 716 . 1 . 1 176 176 TYR CB C 13 38.394 0.3 . 1 . . . . . 176 TYR CB . 50809 1 717 . 1 . 1 176 176 TYR N N 15 117.406 0.2 . 1 . . . . . 176 TYR N . 50809 1 718 . 1 . 1 177 177 GLN H H 1 7.382 0.020 . 1 . . . . . 177 GLN H . 50809 1 719 . 1 . 1 177 177 GLN C C 13 172.71 0.3 . 1 . . . . . 177 GLN C . 50809 1 720 . 1 . 1 177 177 GLN CA C 13 53.812 0.3 . 1 . . . . . 177 GLN CA . 50809 1 721 . 1 . 1 177 177 GLN CB C 13 27.036 0.3 . 1 . . . . . 177 GLN CB . 50809 1 722 . 1 . 1 177 177 GLN N N 15 123.458 0.2 . 1 . . . . . 177 GLN N . 50809 1 723 . 1 . 1 179 179 TYR H H 1 8.592 0.020 . 1 . . . . . 179 TYR H . 50809 1 724 . 1 . 1 179 179 TYR C C 13 174.46 0.3 . 1 . . . . . 179 TYR C . 50809 1 725 . 1 . 1 179 179 TYR CA C 13 55.817 0.3 . 1 . . . . . 179 TYR CA . 50809 1 726 . 1 . 1 179 179 TYR CB C 13 39.111 0.3 . 1 . . . . . 179 TYR CB . 50809 1 727 . 1 . 1 179 179 TYR N N 15 121.123 0.2 . 1 . . . . . 179 TYR N . 50809 1 728 . 1 . 1 180 180 ARG H H 1 7.166 0.020 . 1 . . . . . 180 ARG H . 50809 1 729 . 1 . 1 180 180 ARG C C 13 173.734 0.3 . 1 . . . . . 180 ARG C . 50809 1 730 . 1 . 1 180 180 ARG CA C 13 55.1 0.3 . 1 . . . . . 180 ARG CA . 50809 1 731 . 1 . 1 180 180 ARG CB C 13 29.021 0.3 . 1 . . . . . 180 ARG CB . 50809 1 732 . 1 . 1 180 180 ARG N N 15 121.686 0.2 . 1 . . . . . 180 ARG N . 50809 1 733 . 1 . 1 181 181 VAL H H 1 7.818 0.020 . 1 . . . . . 181 VAL H . 50809 1 734 . 1 . 1 181 181 VAL C C 13 174.745 0.3 . 1 . . . . . 181 VAL C . 50809 1 735 . 1 . 1 181 181 VAL CA C 13 59.345 0.3 . 1 . . . . . 181 VAL CA . 50809 1 736 . 1 . 1 181 181 VAL CB C 13 32.881 0.3 . 1 . . . . . 181 VAL CB . 50809 1 737 . 1 . 1 181 181 VAL N N 15 120.58 0.2 . 1 . . . . . 181 VAL N . 50809 1 738 . 1 . 1 182 182 VAL H H 1 8.94 0.020 . 1 . . . . . 182 VAL H . 50809 1 739 . 1 . 1 182 182 VAL CA C 13 59.4 0.3 . 1 . . . . . 182 VAL CA . 50809 1 740 . 1 . 1 182 182 VAL CB C 13 34.259 0.3 . 1 . . . . . 182 VAL CB . 50809 1 741 . 1 . 1 182 182 VAL N N 15 123.873 0.2 . 1 . . . . . 182 VAL N . 50809 1 742 . 1 . 1 183 183 VAL H H 1 9.169 0.020 . 1 . . . . . 183 VAL H . 50809 1 743 . 1 . 1 183 183 VAL C C 13 177.292 0.3 . 1 . . . . . 183 VAL C . 50809 1 744 . 1 . 1 183 183 VAL CA C 13 59.952 0.3 . 1 . . . . . 183 VAL CA . 50809 1 745 . 1 . 1 183 183 VAL CB C 13 33.322 0.3 . 1 . . . . . 183 VAL CB . 50809 1 746 . 1 . 1 183 183 VAL N N 15 127.12 0.2 . 1 . . . . . 183 VAL N . 50809 1 747 . 1 . 1 184 184 LEU H H 1 9.208 0.020 . 1 . . . . . 184 LEU H . 50809 1 748 . 1 . 1 184 184 LEU C C 13 175.329 0.3 . 1 . . . . . 184 LEU C . 50809 1 749 . 1 . 1 184 184 LEU CA C 13 51.902 0.3 . 1 . . . . . 184 LEU CA . 50809 1 750 . 1 . 1 184 184 LEU CB C 13 42.86 0.3 . 1 . . . . . 184 LEU CB . 50809 1 751 . 1 . 1 184 184 LEU N N 15 128.491 0.2 . 1 . . . . . 184 LEU N . 50809 1 752 . 1 . 1 185 185 SER H H 1 8.949 0.020 . 1 . . . . . 185 SER H . 50809 1 753 . 1 . 1 185 185 SER C C 13 173.222 0.3 . 1 . . . . . 185 SER C . 50809 1 754 . 1 . 1 185 185 SER CA C 13 57.005 0.3 . 1 . . . . . 185 SER CA . 50809 1 755 . 1 . 1 185 185 SER CB C 13 64.638 0.3 . 1 . . . . . 185 SER CB . 50809 1 756 . 1 . 1 185 185 SER N N 15 117.736 0.2 . 1 . . . . . 185 SER N . 50809 1 757 . 1 . 1 189 189 LEU H H 1 8.139 0.020 . 1 . . . . . 189 LEU H . 50809 1 758 . 1 . 1 189 189 LEU C C 13 176.888 0.3 . 1 . . . . . 189 LEU C . 50809 1 759 . 1 . 1 189 189 LEU CA C 13 54.935 0.3 . 1 . . . . . 189 LEU CA . 50809 1 760 . 1 . 1 189 189 LEU CB C 13 41.757 0.3 . 1 . . . . . 189 LEU CB . 50809 1 761 . 1 . 1 189 189 LEU N N 15 123.414 0.2 . 1 . . . . . 189 LEU N . 50809 1 762 . 1 . 1 190 190 HIS H H 1 8.303 0.020 . 1 . . . . . 190 HIS H . 50809 1 763 . 1 . 1 190 190 HIS C C 13 173.96 0.3 . 1 . . . . . 190 HIS C . 50809 1 764 . 1 . 1 190 190 HIS CA C 13 54.824 0.3 . 1 . . . . . 190 HIS CA . 50809 1 765 . 1 . 1 190 190 HIS CB C 13 29.297 0.3 . 1 . . . . . 190 HIS CB . 50809 1 766 . 1 . 1 190 190 HIS N N 15 120.491 0.2 . 1 . . . . . 190 HIS N . 50809 1 767 . 1 . 1 191 191 ALA H H 1 8.261 0.020 . 1 . . . . . 191 ALA H . 50809 1 768 . 1 . 1 191 191 ALA C C 13 175.567 0.3 . 1 . . . . . 191 ALA C . 50809 1 769 . 1 . 1 191 191 ALA CA C 13 50.268 0.3 . 1 . . . . . 191 ALA CA . 50809 1 770 . 1 . 1 191 191 ALA CB C 13 17.388 0.3 . 1 . . . . . 191 ALA CB . 50809 1 771 . 1 . 1 191 191 ALA N N 15 127.22 0.2 . 1 . . . . . 191 ALA N . 50809 1 772 . 1 . 1 193 193 ALA H H 1 8.286 0.020 . 1 . . . . . 193 ALA H . 50809 1 773 . 1 . 1 193 193 ALA C C 13 178.054 0.3 . 1 . . . . . 193 ALA C . 50809 1 774 . 1 . 1 193 193 ALA CA C 13 52.143 0.3 . 1 . . . . . 193 ALA CA . 50809 1 775 . 1 . 1 193 193 ALA CB C 13 18.49 0.3 . 1 . . . . . 193 ALA CB . 50809 1 776 . 1 . 1 193 193 ALA N N 15 124.62 0.2 . 1 . . . . . 193 ALA N . 50809 1 777 . 1 . 1 194 194 THR H H 1 8.038 0.020 . 1 . . . . . 194 THR H . 50809 1 778 . 1 . 1 194 194 THR C C 13 174.555 0.3 . 1 . . . . . 194 THR C . 50809 1 779 . 1 . 1 194 194 THR CA C 13 61.606 0.3 . 1 . . . . . 194 THR CA . 50809 1 780 . 1 . 1 194 194 THR CB C 13 69.38 0.3 . 1 . . . . . 194 THR CB . 50809 1 781 . 1 . 1 194 194 THR N N 15 114.839 0.2 . 1 . . . . . 194 THR N . 50809 1 782 . 1 . 1 195 195 VAL H H 1 8.06 0.020 . 1 . . . . . 195 VAL H . 50809 1 783 . 1 . 1 195 195 VAL C C 13 176.221 0.3 . 1 . . . . . 195 VAL C . 50809 1 784 . 1 . 1 195 195 VAL CA C 13 61.826 0.3 . 1 . . . . . 195 VAL CA . 50809 1 785 . 1 . 1 195 195 VAL CB C 13 32.054 0.3 . 1 . . . . . 195 VAL CB . 50809 1 786 . 1 . 1 195 195 VAL N N 15 123.167 0.2 . 1 . . . . . 195 VAL N . 50809 1 787 . 1 . 1 196 196 CYS H H 1 8.401 0.020 . 1 . . . . . 196 CYS H . 50809 1 788 . 1 . 1 196 196 CYS CA C 13 54.549 0.3 . 1 . . . . . 196 CYS CA . 50809 1 789 . 1 . 1 196 196 CYS CB C 13 40.103 0.3 . 1 . . . . . 196 CYS CB . 50809 1 790 . 1 . 1 196 196 CYS N N 15 123.234 0.2 . 1 . . . . . 196 CYS N . 50809 1 791 . 1 . 1 197 197 GLY H H 1 8.178 0.020 . 1 . . . . . 197 GLY H . 50809 1 792 . 1 . 1 197 197 GLY C C 13 171.497 0.3 . 1 . . . . . 197 GLY C . 50809 1 793 . 1 . 1 197 197 GLY CA C 13 44.234 0.3 . 1 . . . . . 197 GLY CA . 50809 1 794 . 1 . 1 197 197 GLY N N 15 111.713 0.2 . 1 . . . . . 197 GLY N . 50809 1 795 . 1 . 1 199 199 LYS H H 1 7.777 0.020 . 1 . . . . . 199 LYS H . 50809 1 796 . 1 . 1 199 199 LYS C C 13 181.6 0.3 . 1 . . . . . 199 LYS C . 50809 1 797 . 1 . 1 199 199 LYS CA C 13 57.195 0.3 . 1 . . . . . 199 LYS CA . 50809 1 798 . 1 . 1 199 199 LYS CB C 13 32.936 0.3 . 1 . . . . . 199 LYS CB . 50809 1 799 . 1 . 1 199 199 LYS N N 15 126.963 0.2 . 1 . . . . . 199 LYS N . 50809 1 stop_ save_