data_51456 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51456 _Entry.Title ; Near complete backbone assignment of a C145A variant of the main protease from SARS-CoV-2 complexed with native N-terminal substrate SAVLQSGFRK ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-05-20 _Entry.Accession_date 2022-05-20 _Entry.Last_release_date 2022-05-20 _Entry.Original_release_date 2022-05-20 _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 ; Near complete backbone assignment of a C145A variant of the main protease from SARS-CoV-2 complexed with native N-terminal substrate SAVLQSGFRK. ; _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 Angus Robertson . J. . . 51456 2 Jinfa Ying . . . . 51456 3 Adriaan Bax . . . . 51456 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'NIDDK, NIH' . 51456 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51456 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 765 51456 '15N chemical shifts' 286 51456 '1H chemical shifts' 296 51456 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 . . 2022-09-13 . original BMRB . 51456 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17251 'Assignment of the N-terminal domain of the main protease from SARS-CoV-1 (308 K)' 51456 BMRB 17911 'Assignment of the C-terminal domain of the main protease from SARS-CoV-1 (298 K)' 51456 BMRB 50780 'Partial assignment of the main protease from SARS-CoV-2' 51456 BMRB 51455 'C145A variant of the main protease from SARS-CoV-2' 51456 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51456 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35972230 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; NMR Observation of Sulfhydryl Signals in SARS-CoV-2 Main Protease Aids Structural Studies ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Chembiochem _Citation.Journal_name_full 'Chembiochem : a European journal of chemical biology' _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1439-7633 _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 e202200471 _Citation.Page_last e202200471 _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 Angus Robertson . J. . . 51456 1 2 Jinfa Ying . . . . 51456 1 3 Adriaan Bax . . . . 51456 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'SARS-CoV-2, Mpro, nsp5, 3CLpro' 51456 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51456 _Assembly.ID 1 _Assembly.Name 'SARS-CoV-2 main protease homodimer' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states yes _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 68000 _Assembly.Enzyme_commission_number 3.4.22.69 _Assembly.Details 'SARS-CoV-2 main protease (C145A variant) homodimer with native N- and C- termini' _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 main protease, chain 1' 1 $entity_1 . . yes native no no 1 protease . 51456 1 2 'SARS-CoV-2 main protease, chain 2' 1 $entity_1 . . yes native no no 1 protease . 51456 1 3 'substrate, chain 1' 2 $entity_2 . . no native no no 2 ligand . 51456 1 4 'substrate, chain 2' 2 $entity_2 . . no native no no 2 ligand . 51456 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 PDB 2Q6G . . X-ray 2.5 'analogous ligand' 'SARS-CoV-1 main protease complexed with ligand TSAVLQSGFRK' 51456 1 stop_ loop_ _Assembly_interaction.ID _Assembly_interaction.Entity_assembly_ID_1 _Assembly_interaction.Entity_assembly_ID_2 _Assembly_interaction.Mol_interaction_type _Assembly_interaction.Entry_ID _Assembly_interaction.Assembly_ID 1 1 2 'Slow exchange' 51456 1 2 1 3 'Slow exchange' 51456 1 3 2 4 'Slow exchange' 51456 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51456 _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 ; SGFRKMAFPSGKVEGCMVQV TCGTTTLNGLWLDDVVYCPR HVICTSEDMLNPNYEDLLIR KSNHNFLVQAGNVQLRVIGH SMQNCVLKLKVDTANPKTPK YKFVRIQPGQTFSVLACYNG SPSGVYQCAMRPNFTIKGSF LNGSAGSVGFNIDYDCVSFC YMHHMELPTGVHAGTDLEGN FYGPFVDRQTAQAAGTDTTI TVNVLAWLYAAVINGDRWFL NRFTTTLNDFNLVAMKYNYE PLTQDHVDILGPLSAQTGIA VLDMCASLKELLQNGMNGRT ILGSALLEDEFTPFDVVRQC SGVTFQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 1-306 _Entity.Polymer_author_seq_details 'C145A variant of SARS CoV 2 main protease.' _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 306 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'Full length construct, native homodimer' _Entity.Mutation C145A _Entity.EC_number 3.4.22.69 _Entity.Calc_isoelectric_point . _Entity.Formula_weight 68000 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'SARS-CoV-2 main protease (3CLpro, nsp5)' 51456 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 . SER . 51456 1 2 . GLY . 51456 1 3 . PHE . 51456 1 4 . ARG . 51456 1 5 . LYS . 51456 1 6 . MET . 51456 1 7 . ALA . 51456 1 8 . PHE . 51456 1 9 . PRO . 51456 1 10 . SER . 51456 1 11 . GLY . 51456 1 12 . LYS . 51456 1 13 . VAL . 51456 1 14 . GLU . 51456 1 15 . GLY . 51456 1 16 . CYS . 51456 1 17 . MET . 51456 1 18 . VAL . 51456 1 19 . GLN . 51456 1 20 . VAL . 51456 1 21 . THR . 51456 1 22 . CYS . 51456 1 23 . GLY . 51456 1 24 . THR . 51456 1 25 . THR . 51456 1 26 . THR . 51456 1 27 . LEU . 51456 1 28 . ASN . 51456 1 29 . GLY . 51456 1 30 . LEU . 51456 1 31 . TRP . 51456 1 32 . LEU . 51456 1 33 . ASP . 51456 1 34 . ASP . 51456 1 35 . VAL . 51456 1 36 . VAL . 51456 1 37 . TYR . 51456 1 38 . CYS . 51456 1 39 . PRO . 51456 1 40 . ARG . 51456 1 41 . HIS . 51456 1 42 . VAL . 51456 1 43 . ILE . 51456 1 44 . CYS . 51456 1 45 . THR . 51456 1 46 . SER . 51456 1 47 . GLU . 51456 1 48 . ASP . 51456 1 49 . MET . 51456 1 50 . LEU . 51456 1 51 . ASN . 51456 1 52 . PRO . 51456 1 53 . ASN . 51456 1 54 . TYR . 51456 1 55 . GLU . 51456 1 56 . ASP . 51456 1 57 . LEU . 51456 1 58 . LEU . 51456 1 59 . ILE . 51456 1 60 . ARG . 51456 1 61 . LYS . 51456 1 62 . SER . 51456 1 63 . ASN . 51456 1 64 . HIS . 51456 1 65 . ASN . 51456 1 66 . PHE . 51456 1 67 . LEU . 51456 1 68 . VAL . 51456 1 69 . GLN . 51456 1 70 . ALA . 51456 1 71 . GLY . 51456 1 72 . ASN . 51456 1 73 . VAL . 51456 1 74 . GLN . 51456 1 75 . LEU . 51456 1 76 . ARG . 51456 1 77 . VAL . 51456 1 78 . ILE . 51456 1 79 . GLY . 51456 1 80 . HIS . 51456 1 81 . SER . 51456 1 82 . MET . 51456 1 83 . GLN . 51456 1 84 . ASN . 51456 1 85 . CYS . 51456 1 86 . VAL . 51456 1 87 . LEU . 51456 1 88 . LYS . 51456 1 89 . LEU . 51456 1 90 . LYS . 51456 1 91 . VAL . 51456 1 92 . ASP . 51456 1 93 . THR . 51456 1 94 . ALA . 51456 1 95 . ASN . 51456 1 96 . PRO . 51456 1 97 . LYS . 51456 1 98 . THR . 51456 1 99 . PRO . 51456 1 100 . LYS . 51456 1 101 . TYR . 51456 1 102 . LYS . 51456 1 103 . PHE . 51456 1 104 . VAL . 51456 1 105 . ARG . 51456 1 106 . ILE . 51456 1 107 . GLN . 51456 1 108 . PRO . 51456 1 109 . GLY . 51456 1 110 . GLN . 51456 1 111 . THR . 51456 1 112 . PHE . 51456 1 113 . SER . 51456 1 114 . VAL . 51456 1 115 . LEU . 51456 1 116 . ALA . 51456 1 117 . CYS . 51456 1 118 . TYR . 51456 1 119 . ASN . 51456 1 120 . GLY . 51456 1 121 . SER . 51456 1 122 . PRO . 51456 1 123 . SER . 51456 1 124 . GLY . 51456 1 125 . VAL . 51456 1 126 . TYR . 51456 1 127 . GLN . 51456 1 128 . CYS . 51456 1 129 . ALA . 51456 1 130 . MET . 51456 1 131 . ARG . 51456 1 132 . PRO . 51456 1 133 . ASN . 51456 1 134 . PHE . 51456 1 135 . THR . 51456 1 136 . ILE . 51456 1 137 . LYS . 51456 1 138 . GLY . 51456 1 139 . SER . 51456 1 140 . PHE . 51456 1 141 . LEU . 51456 1 142 . ASN . 51456 1 143 . GLY . 51456 1 144 . SER . 51456 1 145 . ALA . 51456 1 146 . GLY . 51456 1 147 . SER . 51456 1 148 . VAL . 51456 1 149 . GLY . 51456 1 150 . PHE . 51456 1 151 . ASN . 51456 1 152 . ILE . 51456 1 153 . ASP . 51456 1 154 . TYR . 51456 1 155 . ASP . 51456 1 156 . CYS . 51456 1 157 . VAL . 51456 1 158 . SER . 51456 1 159 . PHE . 51456 1 160 . CYS . 51456 1 161 . TYR . 51456 1 162 . MET . 51456 1 163 . HIS . 51456 1 164 . HIS . 51456 1 165 . MET . 51456 1 166 . GLU . 51456 1 167 . LEU . 51456 1 168 . PRO . 51456 1 169 . THR . 51456 1 170 . GLY . 51456 1 171 . VAL . 51456 1 172 . HIS . 51456 1 173 . ALA . 51456 1 174 . GLY . 51456 1 175 . THR . 51456 1 176 . ASP . 51456 1 177 . LEU . 51456 1 178 . GLU . 51456 1 179 . GLY . 51456 1 180 . ASN . 51456 1 181 . PHE . 51456 1 182 . TYR . 51456 1 183 . GLY . 51456 1 184 . PRO . 51456 1 185 . PHE . 51456 1 186 . VAL . 51456 1 187 . ASP . 51456 1 188 . ARG . 51456 1 189 . GLN . 51456 1 190 . THR . 51456 1 191 . ALA . 51456 1 192 . GLN . 51456 1 193 . ALA . 51456 1 194 . ALA . 51456 1 195 . GLY . 51456 1 196 . THR . 51456 1 197 . ASP . 51456 1 198 . THR . 51456 1 199 . THR . 51456 1 200 . ILE . 51456 1 201 . THR . 51456 1 202 . VAL . 51456 1 203 . ASN . 51456 1 204 . VAL . 51456 1 205 . LEU . 51456 1 206 . ALA . 51456 1 207 . TRP . 51456 1 208 . LEU . 51456 1 209 . TYR . 51456 1 210 . ALA . 51456 1 211 . ALA . 51456 1 212 . VAL . 51456 1 213 . ILE . 51456 1 214 . ASN . 51456 1 215 . GLY . 51456 1 216 . ASP . 51456 1 217 . ARG . 51456 1 218 . TRP . 51456 1 219 . PHE . 51456 1 220 . LEU . 51456 1 221 . ASN . 51456 1 222 . ARG . 51456 1 223 . PHE . 51456 1 224 . THR . 51456 1 225 . THR . 51456 1 226 . THR . 51456 1 227 . LEU . 51456 1 228 . ASN . 51456 1 229 . ASP . 51456 1 230 . PHE . 51456 1 231 . ASN . 51456 1 232 . LEU . 51456 1 233 . VAL . 51456 1 234 . ALA . 51456 1 235 . MET . 51456 1 236 . LYS . 51456 1 237 . TYR . 51456 1 238 . ASN . 51456 1 239 . TYR . 51456 1 240 . GLU . 51456 1 241 . PRO . 51456 1 242 . LEU . 51456 1 243 . THR . 51456 1 244 . GLN . 51456 1 245 . ASP . 51456 1 246 . HIS . 51456 1 247 . VAL . 51456 1 248 . ASP . 51456 1 249 . ILE . 51456 1 250 . LEU . 51456 1 251 . GLY . 51456 1 252 . PRO . 51456 1 253 . LEU . 51456 1 254 . SER . 51456 1 255 . ALA . 51456 1 256 . GLN . 51456 1 257 . THR . 51456 1 258 . GLY . 51456 1 259 . ILE . 51456 1 260 . ALA . 51456 1 261 . VAL . 51456 1 262 . LEU . 51456 1 263 . ASP . 51456 1 264 . MET . 51456 1 265 . CYS . 51456 1 266 . ALA . 51456 1 267 . SER . 51456 1 268 . LEU . 51456 1 269 . LYS . 51456 1 270 . GLU . 51456 1 271 . LEU . 51456 1 272 . LEU . 51456 1 273 . GLN . 51456 1 274 . ASN . 51456 1 275 . GLY . 51456 1 276 . MET . 51456 1 277 . ASN . 51456 1 278 . GLY . 51456 1 279 . ARG . 51456 1 280 . THR . 51456 1 281 . ILE . 51456 1 282 . LEU . 51456 1 283 . GLY . 51456 1 284 . SER . 51456 1 285 . ALA . 51456 1 286 . LEU . 51456 1 287 . LEU . 51456 1 288 . GLU . 51456 1 289 . ASP . 51456 1 290 . GLU . 51456 1 291 . PHE . 51456 1 292 . THR . 51456 1 293 . PRO . 51456 1 294 . PHE . 51456 1 295 . ASP . 51456 1 296 . VAL . 51456 1 297 . VAL . 51456 1 298 . ARG . 51456 1 299 . GLN . 51456 1 300 . CYS . 51456 1 301 . SER . 51456 1 302 . GLY . 51456 1 303 . VAL . 51456 1 304 . THR . 51456 1 305 . PHE . 51456 1 306 . GLN . 51456 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 . SER 1 1 51456 1 . GLY 2 2 51456 1 . PHE 3 3 51456 1 . ARG 4 4 51456 1 . LYS 5 5 51456 1 . MET 6 6 51456 1 . ALA 7 7 51456 1 . PHE 8 8 51456 1 . PRO 9 9 51456 1 . SER 10 10 51456 1 . GLY 11 11 51456 1 . LYS 12 12 51456 1 . VAL 13 13 51456 1 . GLU 14 14 51456 1 . GLY 15 15 51456 1 . CYS 16 16 51456 1 . MET 17 17 51456 1 . VAL 18 18 51456 1 . GLN 19 19 51456 1 . VAL 20 20 51456 1 . THR 21 21 51456 1 . CYS 22 22 51456 1 . GLY 23 23 51456 1 . THR 24 24 51456 1 . THR 25 25 51456 1 . THR 26 26 51456 1 . LEU 27 27 51456 1 . ASN 28 28 51456 1 . GLY 29 29 51456 1 . LEU 30 30 51456 1 . TRP 31 31 51456 1 . LEU 32 32 51456 1 . ASP 33 33 51456 1 . ASP 34 34 51456 1 . VAL 35 35 51456 1 . VAL 36 36 51456 1 . TYR 37 37 51456 1 . CYS 38 38 51456 1 . PRO 39 39 51456 1 . ARG 40 40 51456 1 . HIS 41 41 51456 1 . VAL 42 42 51456 1 . ILE 43 43 51456 1 . CYS 44 44 51456 1 . THR 45 45 51456 1 . SER 46 46 51456 1 . GLU 47 47 51456 1 . ASP 48 48 51456 1 . MET 49 49 51456 1 . LEU 50 50 51456 1 . ASN 51 51 51456 1 . PRO 52 52 51456 1 . ASN 53 53 51456 1 . TYR 54 54 51456 1 . GLU 55 55 51456 1 . ASP 56 56 51456 1 . LEU 57 57 51456 1 . LEU 58 58 51456 1 . ILE 59 59 51456 1 . ARG 60 60 51456 1 . LYS 61 61 51456 1 . SER 62 62 51456 1 . ASN 63 63 51456 1 . HIS 64 64 51456 1 . ASN 65 65 51456 1 . PHE 66 66 51456 1 . LEU 67 67 51456 1 . VAL 68 68 51456 1 . GLN 69 69 51456 1 . ALA 70 70 51456 1 . GLY 71 71 51456 1 . ASN 72 72 51456 1 . VAL 73 73 51456 1 . GLN 74 74 51456 1 . LEU 75 75 51456 1 . ARG 76 76 51456 1 . VAL 77 77 51456 1 . ILE 78 78 51456 1 . GLY 79 79 51456 1 . HIS 80 80 51456 1 . SER 81 81 51456 1 . MET 82 82 51456 1 . GLN 83 83 51456 1 . ASN 84 84 51456 1 . CYS 85 85 51456 1 . VAL 86 86 51456 1 . LEU 87 87 51456 1 . LYS 88 88 51456 1 . LEU 89 89 51456 1 . LYS 90 90 51456 1 . VAL 91 91 51456 1 . ASP 92 92 51456 1 . THR 93 93 51456 1 . ALA 94 94 51456 1 . ASN 95 95 51456 1 . PRO 96 96 51456 1 . LYS 97 97 51456 1 . THR 98 98 51456 1 . PRO 99 99 51456 1 . LYS 100 100 51456 1 . TYR 101 101 51456 1 . LYS 102 102 51456 1 . PHE 103 103 51456 1 . VAL 104 104 51456 1 . ARG 105 105 51456 1 . ILE 106 106 51456 1 . GLN 107 107 51456 1 . PRO 108 108 51456 1 . GLY 109 109 51456 1 . GLN 110 110 51456 1 . THR 111 111 51456 1 . PHE 112 112 51456 1 . SER 113 113 51456 1 . VAL 114 114 51456 1 . LEU 115 115 51456 1 . ALA 116 116 51456 1 . CYS 117 117 51456 1 . TYR 118 118 51456 1 . ASN 119 119 51456 1 . GLY 120 120 51456 1 . SER 121 121 51456 1 . PRO 122 122 51456 1 . SER 123 123 51456 1 . GLY 124 124 51456 1 . VAL 125 125 51456 1 . TYR 126 126 51456 1 . GLN 127 127 51456 1 . CYS 128 128 51456 1 . ALA 129 129 51456 1 . MET 130 130 51456 1 . ARG 131 131 51456 1 . PRO 132 132 51456 1 . ASN 133 133 51456 1 . PHE 134 134 51456 1 . THR 135 135 51456 1 . ILE 136 136 51456 1 . LYS 137 137 51456 1 . GLY 138 138 51456 1 . SER 139 139 51456 1 . PHE 140 140 51456 1 . LEU 141 141 51456 1 . ASN 142 142 51456 1 . GLY 143 143 51456 1 . SER 144 144 51456 1 . ALA 145 145 51456 1 . GLY 146 146 51456 1 . SER 147 147 51456 1 . VAL 148 148 51456 1 . GLY 149 149 51456 1 . PHE 150 150 51456 1 . ASN 151 151 51456 1 . ILE 152 152 51456 1 . ASP 153 153 51456 1 . TYR 154 154 51456 1 . ASP 155 155 51456 1 . CYS 156 156 51456 1 . VAL 157 157 51456 1 . SER 158 158 51456 1 . PHE 159 159 51456 1 . CYS 160 160 51456 1 . TYR 161 161 51456 1 . MET 162 162 51456 1 . HIS 163 163 51456 1 . HIS 164 164 51456 1 . MET 165 165 51456 1 . GLU 166 166 51456 1 . LEU 167 167 51456 1 . PRO 168 168 51456 1 . THR 169 169 51456 1 . GLY 170 170 51456 1 . VAL 171 171 51456 1 . HIS 172 172 51456 1 . ALA 173 173 51456 1 . GLY 174 174 51456 1 . THR 175 175 51456 1 . ASP 176 176 51456 1 . LEU 177 177 51456 1 . GLU 178 178 51456 1 . GLY 179 179 51456 1 . ASN 180 180 51456 1 . PHE 181 181 51456 1 . TYR 182 182 51456 1 . GLY 183 183 51456 1 . PRO 184 184 51456 1 . PHE 185 185 51456 1 . VAL 186 186 51456 1 . ASP 187 187 51456 1 . ARG 188 188 51456 1 . GLN 189 189 51456 1 . THR 190 190 51456 1 . ALA 191 191 51456 1 . GLN 192 192 51456 1 . ALA 193 193 51456 1 . ALA 194 194 51456 1 . GLY 195 195 51456 1 . THR 196 196 51456 1 . ASP 197 197 51456 1 . THR 198 198 51456 1 . THR 199 199 51456 1 . ILE 200 200 51456 1 . THR 201 201 51456 1 . VAL 202 202 51456 1 . ASN 203 203 51456 1 . VAL 204 204 51456 1 . LEU 205 205 51456 1 . ALA 206 206 51456 1 . TRP 207 207 51456 1 . LEU 208 208 51456 1 . TYR 209 209 51456 1 . ALA 210 210 51456 1 . ALA 211 211 51456 1 . VAL 212 212 51456 1 . ILE 213 213 51456 1 . ASN 214 214 51456 1 . GLY 215 215 51456 1 . ASP 216 216 51456 1 . ARG 217 217 51456 1 . TRP 218 218 51456 1 . PHE 219 219 51456 1 . LEU 220 220 51456 1 . ASN 221 221 51456 1 . ARG 222 222 51456 1 . PHE 223 223 51456 1 . THR 224 224 51456 1 . THR 225 225 51456 1 . THR 226 226 51456 1 . LEU 227 227 51456 1 . ASN 228 228 51456 1 . ASP 229 229 51456 1 . PHE 230 230 51456 1 . ASN 231 231 51456 1 . LEU 232 232 51456 1 . VAL 233 233 51456 1 . ALA 234 234 51456 1 . MET 235 235 51456 1 . LYS 236 236 51456 1 . TYR 237 237 51456 1 . ASN 238 238 51456 1 . TYR 239 239 51456 1 . GLU 240 240 51456 1 . PRO 241 241 51456 1 . LEU 242 242 51456 1 . THR 243 243 51456 1 . GLN 244 244 51456 1 . ASP 245 245 51456 1 . HIS 246 246 51456 1 . VAL 247 247 51456 1 . ASP 248 248 51456 1 . ILE 249 249 51456 1 . LEU 250 250 51456 1 . GLY 251 251 51456 1 . PRO 252 252 51456 1 . LEU 253 253 51456 1 . SER 254 254 51456 1 . ALA 255 255 51456 1 . GLN 256 256 51456 1 . THR 257 257 51456 1 . GLY 258 258 51456 1 . ILE 259 259 51456 1 . ALA 260 260 51456 1 . VAL 261 261 51456 1 . LEU 262 262 51456 1 . ASP 263 263 51456 1 . MET 264 264 51456 1 . CYS 265 265 51456 1 . ALA 266 266 51456 1 . SER 267 267 51456 1 . LEU 268 268 51456 1 . LYS 269 269 51456 1 . GLU 270 270 51456 1 . LEU 271 271 51456 1 . LEU 272 272 51456 1 . GLN 273 273 51456 1 . ASN 274 274 51456 1 . GLY 275 275 51456 1 . MET 276 276 51456 1 . ASN 277 277 51456 1 . GLY 278 278 51456 1 . ARG 279 279 51456 1 . THR 280 280 51456 1 . ILE 281 281 51456 1 . LEU 282 282 51456 1 . GLY 283 283 51456 1 . SER 284 284 51456 1 . ALA 285 285 51456 1 . LEU 286 286 51456 1 . LEU 287 287 51456 1 . GLU 288 288 51456 1 . ASP 289 289 51456 1 . GLU 290 290 51456 1 . PHE 291 291 51456 1 . THR 292 292 51456 1 . PRO 293 293 51456 1 . PHE 294 294 51456 1 . ASP 295 295 51456 1 . VAL 296 296 51456 1 . VAL 297 297 51456 1 . ARG 298 298 51456 1 . GLN 299 299 51456 1 . CYS 300 300 51456 1 . SER 301 301 51456 1 . GLY 302 302 51456 1 . VAL 303 303 51456 1 . THR 304 304 51456 1 . PHE 305 305 51456 1 . GLN 306 306 51456 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 51456 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _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 ; XSAVLQSGFRK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Peptide includes an N-terminal acetylation' _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 11 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'nsp5 N-terminal cleavage sequence' 51456 2 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 . ACE . 51456 2 2 . SER . 51456 2 3 . ALA . 51456 2 4 . VAL . 51456 2 5 . LEU . 51456 2 6 . GLN . 51456 2 7 . SER . 51456 2 8 . GLY . 51456 2 9 . PHE . 51456 2 10 . ARG . 51456 2 11 . LYS . 51456 2 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 . ACE 1 1 51456 2 . SER 2 2 51456 2 . ALA 3 3 51456 2 . VAL 4 4 51456 2 . LEU 5 5 51456 2 . GLN 6 6 51456 2 . SER 7 7 51456 2 . GLY 8 8 51456 2 . PHE 9 9 51456 2 . ARG 10 10 51456 2 . LYS 11 11 51456 2 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 51456 _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 C145A . . . . . . . . . nsp5 . 51456 1 2 2 $entity_2 . 2697049 organism . 'SARS coronavirus 2' SARS-CoV-2 . . Viruses . Betacoronavirus HCoV-SARS SARS-CoV-2 . . . . . . . . . . nsp5 'decapeptide that includes the N-terminal cleavage site of the main protease after residue Q5' 51456 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 51456 _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 BL21(DE3) . . plasmid . . pET-24a . . . 51456 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ACE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACE _Chem_comp.Entry_ID 51456 _Chem_comp.ID ACE _Chem_comp.Provenance PDB _Chem_comp.Name 'ACETYL GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ACE _Chem_comp.PDB_code ACE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces ACU _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ACE _Chem_comp.Number_atoms_all 7 _Chem_comp.Number_atoms_nh 3 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C2H4O/c1-2-3/h2H,1H3 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C2 H4 O' _Chem_comp.Formula_weight 44.053 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC=O SMILES CACTVS 3.341 51456 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 51456 ACE CC=O SMILES_CANONICAL CACTVS 3.341 51456 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 51456 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 51456 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 51456 ACE O=CC SMILES ACDLabs 10.04 51456 ACE stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID acetaldehyde 'SYSTEMATIC NAME' ACDLabs 10.04 51456 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 51456 ACE stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C C C C . C . . N 0 . . . 1 N N . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 51456 ACE O O O O . O . . N 0 . . . 1 N N . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 51456 ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 N N . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 51456 ACE H H H H . H . . N 0 . . . 1 N N . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 51456 ACE H1 H1 H1 1H . H . . N 0 . . . 1 N N . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 51456 ACE H2 H2 H2 2H . H . . N 0 . . . 1 N N . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 51456 ACE H3 H3 H3 3H . H . . N 0 . . . 1 N N . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 51456 ACE stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C O N N 1 . 51456 ACE 2 . SING C CH3 N N 2 . 51456 ACE 3 . SING C H N N 3 . 51456 ACE 4 . SING CH3 H1 N N 4 . 51456 ACE 5 . SING CH3 H2 N N 5 . 51456 ACE 6 . SING CH3 H3 N N 6 . 51456 ACE stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51456 _Sample.ID 1 _Sample.Name 'Main protease of SARS-CoV-2' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '97% H2O/ 3% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Main protease of SARS-CoV-2 (C145A variant)' '[U-13C; U-15N; U-2H]' . . 1 $entity_1 . . 500 . . uM . . . . 51456 1 2 'nsp5 N-terminal cleavage sequence' 'natural abundance' . . 2 $entity_2 . . 5 . . mM . . . . 51456 1 3 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 51456 1 4 TCEP 'natural abundance' . . . . . . 0.5 . . mM . . . . 51456 1 5 DSS 'natural abundance' . . . . . . 0.3 . . mM . . . . 51456 1 6 D2O 'natural abundance' . . . . . . 3 . . % . . . . 51456 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 51456 _Sample_condition_list.ID 1 _Sample_condition_list.Name '298 K' _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' 38 . mM 51456 1 pH 7.0 . pH 51456 1 pressure 1 . atm 51456 1 temperature 298 . K 51456 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51456 _Software.ID 1 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51456 1 'data analysis' . 51456 1 'peak picking' . 51456 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51456 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51456 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51456 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 51456 3 'peak picking' . 51456 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 51456 _Software.ID 4 _Software.Type . _Software.Name TOPSPIN _Software.Version 'V3 & V4' _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51456 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 51456 _Software.ID 5 _Software.Type . _Software.Name nmrglue _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 51456 5 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 51456 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '900 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 51456 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name '800 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 51456 _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 no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51456 1 2 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51456 1 3 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51456 1 4 '3D HNCB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51456 1 5 '3D 15N-separated NOESY' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51456 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 51456 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _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 . . . . . 51456 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51456 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51456 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 51456 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Main protease of SARS-CoV-2 (C145A variant) complexed with substrate SAVLQSGFRK at 298 K' _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' . . . 51456 1 2 '3D HNCO' . . . 51456 1 3 '3D HNCA' . . . 51456 1 4 '3D HNCB' . . . 51456 1 5 '3D 15N-separated NOESY' . . . 51456 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 . . 51456 1 2 $software_2 . . 51456 1 3 $software_3 . . 51456 1 4 $software_4 . . 51456 1 5 $software_5 . . 51456 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 SER C C 13 171.328 0.050 . 1 . . . . . 1 SER C . 51456 1 2 . 1 . 1 1 1 SER CA C 13 57.281 0.050 . 1 . . . . . 1 SER CA . 51456 1 3 . 1 . 1 2 2 GLY H H 1 8.042 0.005 . 1 . . . . . 2 GLY H . 51456 1 4 . 1 . 1 2 2 GLY C C 13 172.962 0.050 . 1 . . . . . 2 GLY C . 51456 1 5 . 1 . 1 2 2 GLY CA C 13 42.994 0.050 . 1 . . . . . 2 GLY CA . 51456 1 6 . 1 . 1 2 2 GLY N N 15 108.859 0.050 . 1 . . . . . 2 GLY N . 51456 1 7 . 1 . 1 3 3 PHE H H 1 8.030 0.005 . 1 . . . . . 3 PHE H . 51456 1 8 . 1 . 1 3 3 PHE C C 13 174.634 0.050 . 1 . . . . . 3 PHE C . 51456 1 9 . 1 . 1 3 3 PHE CA C 13 58.484 0.050 . 1 . . . . . 3 PHE CA . 51456 1 10 . 1 . 1 3 3 PHE CB C 13 41.245 0.050 . 1 . . . . . 3 PHE CB . 51456 1 11 . 1 . 1 3 3 PHE N N 15 119.376 0.050 . 1 . . . . . 3 PHE N . 51456 1 12 . 1 . 1 4 4 ARG H H 1 8.860 0.005 . 1 . . . . . 4 ARG H . 51456 1 13 . 1 . 1 4 4 ARG C C 13 177.414 0.050 . 1 . . . . . 4 ARG C . 51456 1 14 . 1 . 1 4 4 ARG CA C 13 51.206 0.050 . 1 . . . . . 4 ARG CA . 51456 1 15 . 1 . 1 4 4 ARG CB C 13 34.147 0.050 . 1 . . . . . 4 ARG CB . 51456 1 16 . 1 . 1 4 4 ARG N N 15 127.739 0.050 . 1 . . . . . 4 ARG N . 51456 1 17 . 1 . 1 5 5 LYS H H 1 8.778 0.005 . 1 . . . . . 5 LYS H . 51456 1 18 . 1 . 1 5 5 LYS C C 13 174.978 0.050 . 1 . . . . . 5 LYS C . 51456 1 19 . 1 . 1 5 5 LYS CA C 13 55.658 0.050 . 1 . . . . . 5 LYS CA . 51456 1 20 . 1 . 1 5 5 LYS CB C 13 27.733 0.050 . 1 . . . . . 5 LYS CB . 51456 1 21 . 1 . 1 5 5 LYS N N 15 122.278 0.050 . 1 . . . . . 5 LYS N . 51456 1 22 . 1 . 1 6 6 MET H H 1 7.622 0.005 . 1 . . . . . 6 MET H . 51456 1 23 . 1 . 1 6 6 MET C C 13 175.502 0.050 . 1 . . . . . 6 MET C . 51456 1 24 . 1 . 1 6 6 MET CA C 13 54.780 0.050 . 1 . . . . . 6 MET CA . 51456 1 25 . 1 . 1 6 6 MET CB C 13 34.307 0.050 . 1 . . . . . 6 MET CB . 51456 1 26 . 1 . 1 6 6 MET N N 15 127.902 0.050 . 1 . . . . . 6 MET N . 51456 1 27 . 1 . 1 7 7 ALA H H 1 8.632 0.005 . 1 . . . . . 7 ALA H . 51456 1 28 . 1 . 1 7 7 ALA C C 13 177.748 0.050 . 1 . . . . . 7 ALA C . 51456 1 29 . 1 . 1 7 7 ALA CA C 13 48.792 0.050 . 1 . . . . . 7 ALA CA . 51456 1 30 . 1 . 1 7 7 ALA CB C 13 19.863 0.050 . 1 . . . . . 7 ALA CB . 51456 1 31 . 1 . 1 7 7 ALA N N 15 128.795 0.050 . 1 . . . . . 7 ALA N . 51456 1 32 . 1 . 1 8 8 PHE H H 1 8.895 0.005 . 1 . . . . . 8 PHE H . 51456 1 33 . 1 . 1 8 8 PHE CA C 13 57.940 0.050 . 1 . . . . . 8 PHE CA . 51456 1 34 . 1 . 1 8 8 PHE CB C 13 37.277 0.050 . 1 . . . . . 8 PHE CB . 51456 1 35 . 1 . 1 8 8 PHE N N 15 120.303 0.050 . 1 . . . . . 8 PHE N . 51456 1 36 . 1 . 1 9 9 PRO CA C 13 62.548 0.050 . 1 . . . . . 9 PRO CA . 51456 1 37 . 1 . 1 10 10 SER H H 1 7.912 0.005 . 1 . . . . . 10 SER H . 51456 1 38 . 1 . 1 10 10 SER CA C 13 59.169 0.050 . 1 . . . . . 10 SER CA . 51456 1 39 . 1 . 1 10 10 SER N N 15 117.445 0.050 . 1 . . . . . 10 SER N . 51456 1 40 . 1 . 1 11 11 GLY H H 1 10.756 0.005 . 1 . . . . . 11 GLY H . 51456 1 41 . 1 . 1 11 11 GLY C C 13 176.194 0.050 . 1 . . . . . 11 GLY C . 51456 1 42 . 1 . 1 11 11 GLY CA C 13 48.168 0.050 . 1 . . . . . 11 GLY CA . 51456 1 43 . 1 . 1 11 11 GLY N N 15 121.256 0.050 . 1 . . . . . 11 GLY N . 51456 1 44 . 1 . 1 12 12 LYS H H 1 9.110 0.005 . 1 . . . . . 12 LYS H . 51456 1 45 . 1 . 1 12 12 LYS C C 13 178.290 0.050 . 1 . . . . . 12 LYS C . 51456 1 46 . 1 . 1 12 12 LYS CA C 13 58.180 0.050 . 1 . . . . . 12 LYS CA . 51456 1 47 . 1 . 1 12 12 LYS CB C 13 31.939 0.050 . 1 . . . . . 12 LYS CB . 51456 1 48 . 1 . 1 12 12 LYS N N 15 119.131 0.050 . 1 . . . . . 12 LYS N . 51456 1 49 . 1 . 1 13 13 VAL H H 1 7.360 0.005 . 1 . . . . . 13 VAL H . 51456 1 50 . 1 . 1 13 13 VAL CA C 13 63.950 0.050 . 1 . . . . . 13 VAL CA . 51456 1 51 . 1 . 1 13 13 VAL CB C 13 30.386 0.050 . 1 . . . . . 13 VAL CB . 51456 1 52 . 1 . 1 13 13 VAL N N 15 117.367 0.050 . 1 . . . . . 13 VAL N . 51456 1 53 . 1 . 1 14 14 GLU H H 1 8.193 0.005 . 1 . . . . . 14 GLU H . 51456 1 54 . 1 . 1 14 14 GLU CA C 13 59.673 0.050 . 1 . . . . . 14 GLU CA . 51456 1 55 . 1 . 1 14 14 GLU N N 15 120.842 0.050 . 1 . . . . . 14 GLU N . 51456 1 56 . 1 . 1 15 15 GLY H H 1 7.310 0.005 . 1 . . . . . 15 GLY H . 51456 1 57 . 1 . 1 15 15 GLY CA C 13 45.317 0.050 . 1 . . . . . 15 GLY CA . 51456 1 58 . 1 . 1 15 15 GLY N N 15 101.585 0.050 . 1 . . . . . 15 GLY N . 51456 1 59 . 1 . 1 16 16 CYS H H 1 7.924 0.005 . 1 . . . . . 16 CYS H . 51456 1 60 . 1 . 1 16 16 CYS HG H 1 2.238 0.005 . 1 . . . . . 16 CYS HG . 51456 1 61 . 1 . 1 16 16 CYS C C 13 173.584 0.050 . 1 . . . . . 16 CYS C . 51456 1 62 . 1 . 1 16 16 CYS CA C 13 58.131 0.050 . 1 . . . . . 16 CYS CA . 51456 1 63 . 1 . 1 16 16 CYS N N 15 116.037 0.050 . 1 . . . . . 16 CYS N . 51456 1 64 . 1 . 1 17 17 MET H H 1 7.047 0.005 . 1 . . . . . 17 MET H . 51456 1 65 . 1 . 1 17 17 MET C C 13 177.068 0.050 . 1 . . . . . 17 MET C . 51456 1 66 . 1 . 1 17 17 MET CA C 13 52.989 0.050 . 1 . . . . . 17 MET CA . 51456 1 67 . 1 . 1 17 17 MET CB C 13 27.687 0.050 . 1 . . . . . 17 MET CB . 51456 1 68 . 1 . 1 17 17 MET N N 15 117.886 0.050 . 1 . . . . . 17 MET N . 51456 1 69 . 1 . 1 18 18 VAL H H 1 8.770 0.005 . 1 . . . . . 18 VAL H . 51456 1 70 . 1 . 1 18 18 VAL C C 13 174.120 0.050 . 1 . . . . . 18 VAL C . 51456 1 71 . 1 . 1 18 18 VAL CA C 13 58.085 0.050 . 1 . . . . . 18 VAL CA . 51456 1 72 . 1 . 1 18 18 VAL CB C 13 33.702 0.050 . 1 . . . . . 18 VAL CB . 51456 1 73 . 1 . 1 18 18 VAL N N 15 114.402 0.050 . 1 . . . . . 18 VAL N . 51456 1 74 . 1 . 1 19 19 GLN H H 1 8.795 0.005 . 1 . . . . . 19 GLN H . 51456 1 75 . 1 . 1 19 19 GLN C C 13 174.603 0.050 . 1 . . . . . 19 GLN C . 51456 1 76 . 1 . 1 19 19 GLN CA C 13 53.928 0.050 . 1 . . . . . 19 GLN CA . 51456 1 77 . 1 . 1 19 19 GLN CB C 13 29.876 0.050 . 1 . . . . . 19 GLN CB . 51456 1 78 . 1 . 1 19 19 GLN N N 15 121.576 0.050 . 1 . . . . . 19 GLN N . 51456 1 79 . 1 . 1 20 20 VAL H H 1 8.600 0.005 . 1 . . . . . 20 VAL H . 51456 1 80 . 1 . 1 20 20 VAL C C 13 173.914 0.050 . 1 . . . . . 20 VAL C . 51456 1 81 . 1 . 1 20 20 VAL CA C 13 60.744 0.050 . 1 . . . . . 20 VAL CA . 51456 1 82 . 1 . 1 20 20 VAL N N 15 125.528 0.050 . 1 . . . . . 20 VAL N . 51456 1 83 . 1 . 1 21 21 THR H H 1 8.979 0.005 . 1 . . . . . 21 THR H . 51456 1 84 . 1 . 1 21 21 THR C C 13 173.318 0.050 . 1 . . . . . 21 THR C . 51456 1 85 . 1 . 1 21 21 THR CA C 13 60.154 0.050 . 1 . . . . . 21 THR CA . 51456 1 86 . 1 . 1 21 21 THR N N 15 123.312 0.050 . 1 . . . . . 21 THR N . 51456 1 87 . 1 . 1 22 22 CYS H H 1 8.903 0.005 . 1 . . . . . 22 CYS H . 51456 1 88 . 1 . 1 22 22 CYS HG H 1 0.979 0.005 . 1 . . . . . 22 CYS HG . 51456 1 89 . 1 . 1 22 22 CYS C C 13 174.998 0.050 . 1 . . . . . 22 CYS C . 51456 1 90 . 1 . 1 22 22 CYS CA C 13 57.198 0.050 . 1 . . . . . 22 CYS CA . 51456 1 91 . 1 . 1 22 22 CYS CB C 13 26.499 0.050 . 1 . . . . . 22 CYS CB . 51456 1 92 . 1 . 1 22 22 CYS N N 15 128.159 0.050 . 1 . . . . . 22 CYS N . 51456 1 93 . 1 . 1 23 23 GLY H H 1 9.219 0.005 . 1 . . . . . 23 GLY H . 51456 1 94 . 1 . 1 23 23 GLY C C 13 174.279 0.050 . 1 . . . . . 23 GLY C . 51456 1 95 . 1 . 1 23 23 GLY CA C 13 46.048 0.050 . 1 . . . . . 23 GLY CA . 51456 1 96 . 1 . 1 23 23 GLY N N 15 120.810 0.050 . 1 . . . . . 23 GLY N . 51456 1 97 . 1 . 1 24 24 THR H H 1 8.821 0.005 . 1 . . . . . 24 THR H . 51456 1 98 . 1 . 1 24 24 THR C C 13 173.940 0.050 . 1 . . . . . 24 THR C . 51456 1 99 . 1 . 1 24 24 THR CA C 13 60.332 0.050 . 1 . . . . . 24 THR CA . 51456 1 100 . 1 . 1 24 24 THR N N 15 117.723 0.050 . 1 . . . . . 24 THR N . 51456 1 101 . 1 . 1 25 25 THR H H 1 8.066 0.005 . 1 . . . . . 25 THR H . 51456 1 102 . 1 . 1 25 25 THR C C 13 172.359 0.050 . 1 . . . . . 25 THR C . 51456 1 103 . 1 . 1 25 25 THR CA C 13 62.009 0.050 . 1 . . . . . 25 THR CA . 51456 1 104 . 1 . 1 25 25 THR CB C 13 68.559 0.050 . 1 . . . . . 25 THR CB . 51456 1 105 . 1 . 1 25 25 THR N N 15 122.928 0.050 . 1 . . . . . 25 THR N . 51456 1 106 . 1 . 1 26 26 THR H H 1 8.463 0.005 . 1 . . . . . 26 THR H . 51456 1 107 . 1 . 1 26 26 THR C C 13 170.754 0.050 . 1 . . . . . 26 THR C . 51456 1 108 . 1 . 1 26 26 THR CA C 13 58.646 0.050 . 1 . . . . . 26 THR CA . 51456 1 109 . 1 . 1 26 26 THR CB C 13 70.405 0.050 . 1 . . . . . 26 THR CB . 51456 1 110 . 1 . 1 26 26 THR N N 15 121.815 0.050 . 1 . . . . . 26 THR N . 51456 1 111 . 1 . 1 27 27 LEU H H 1 9.014 0.005 . 1 . . . . . 27 LEU H . 51456 1 112 . 1 . 1 27 27 LEU C C 13 174.807 0.050 . 1 . . . . . 27 LEU C . 51456 1 113 . 1 . 1 27 27 LEU CA C 13 54.337 0.050 . 1 . . . . . 27 LEU CA . 51456 1 114 . 1 . 1 27 27 LEU CB C 13 37.114 0.050 . 1 . . . . . 27 LEU CB . 51456 1 115 . 1 . 1 27 27 LEU N N 15 121.485 0.050 . 1 . . . . . 27 LEU N . 51456 1 116 . 1 . 1 28 28 ASN H H 1 8.214 0.005 . 1 . . . . . 28 ASN H . 51456 1 117 . 1 . 1 28 28 ASN CA C 13 51.836 0.050 . 1 . . . . . 28 ASN CA . 51456 1 118 . 1 . 1 28 28 ASN CB C 13 40.841 0.050 . 1 . . . . . 28 ASN CB . 51456 1 119 . 1 . 1 28 28 ASN N N 15 117.559 0.050 . 1 . . . . . 28 ASN N . 51456 1 120 . 1 . 1 29 29 GLY H H 1 8.556 0.005 . 1 . . . . . 29 GLY H . 51456 1 121 . 1 . 1 29 29 GLY C C 13 170.072 0.050 . 1 . . . . . 29 GLY C . 51456 1 122 . 1 . 1 29 29 GLY CA C 13 42.453 0.050 . 1 . . . . . 29 GLY CA . 51456 1 123 . 1 . 1 29 29 GLY N N 15 103.031 0.050 . 1 . . . . . 29 GLY N . 51456 1 124 . 1 . 1 30 30 LEU H H 1 8.756 0.005 . 1 . . . . . 30 LEU H . 51456 1 125 . 1 . 1 30 30 LEU CA C 13 52.118 0.050 . 1 . . . . . 30 LEU CA . 51456 1 126 . 1 . 1 30 30 LEU CB C 13 43.844 0.050 . 1 . . . . . 30 LEU CB . 51456 1 127 . 1 . 1 30 30 LEU N N 15 122.787 0.050 . 1 . . . . . 30 LEU N . 51456 1 128 . 1 . 1 31 31 TRP H H 1 10.263 0.005 . 1 . . . . . 31 TRP H . 51456 1 129 . 1 . 1 31 31 TRP C C 13 174.484 0.050 . 1 . . . . . 31 TRP C . 51456 1 130 . 1 . 1 31 31 TRP CA C 13 52.963 0.050 . 1 . . . . . 31 TRP CA . 51456 1 131 . 1 . 1 31 31 TRP N N 15 131.935 0.050 . 1 . . . . . 31 TRP N . 51456 1 132 . 1 . 1 32 32 LEU H H 1 9.015 0.005 . 1 . . . . . 32 LEU H . 51456 1 133 . 1 . 1 32 32 LEU C C 13 177.066 0.050 . 1 . . . . . 32 LEU C . 51456 1 134 . 1 . 1 32 32 LEU CA C 13 51.691 0.050 . 1 . . . . . 32 LEU CA . 51456 1 135 . 1 . 1 32 32 LEU CB C 13 43.004 0.050 . 1 . . . . . 32 LEU CB . 51456 1 136 . 1 . 1 32 32 LEU N N 15 127.252 0.050 . 1 . . . . . 32 LEU N . 51456 1 137 . 1 . 1 33 33 ASP H H 1 8.970 0.005 . 1 . . . . . 33 ASP H . 51456 1 138 . 1 . 1 33 33 ASP C C 13 174.835 0.050 . 1 . . . . . 33 ASP C . 51456 1 139 . 1 . 1 33 33 ASP CA C 13 56.144 0.050 . 1 . . . . . 33 ASP CA . 51456 1 140 . 1 . 1 33 33 ASP CB C 13 38.233 0.050 . 1 . . . . . 33 ASP CB . 51456 1 141 . 1 . 1 33 33 ASP N N 15 124.956 0.050 . 1 . . . . . 33 ASP N . 51456 1 142 . 1 . 1 34 34 ASP H H 1 8.480 0.005 . 1 . . . . . 34 ASP H . 51456 1 143 . 1 . 1 34 34 ASP C C 13 173.238 0.050 . 1 . . . . . 34 ASP C . 51456 1 144 . 1 . 1 34 34 ASP CA C 13 52.123 0.050 . 1 . . . . . 34 ASP CA . 51456 1 145 . 1 . 1 34 34 ASP CB C 13 37.434 0.050 . 1 . . . . . 34 ASP CB . 51456 1 146 . 1 . 1 34 34 ASP N N 15 123.127 0.050 . 1 . . . . . 34 ASP N . 51456 1 147 . 1 . 1 35 35 VAL H H 1 8.084 0.005 . 1 . . . . . 35 VAL H . 51456 1 148 . 1 . 1 35 35 VAL C C 13 173.717 0.050 . 1 . . . . . 35 VAL C . 51456 1 149 . 1 . 1 35 35 VAL CA C 13 60.109 0.050 . 1 . . . . . 35 VAL CA . 51456 1 150 . 1 . 1 35 35 VAL CB C 13 33.827 0.050 . 1 . . . . . 35 VAL CB . 51456 1 151 . 1 . 1 35 35 VAL N N 15 119.199 0.050 . 1 . . . . . 35 VAL N . 51456 1 152 . 1 . 1 36 36 VAL H H 1 8.964 0.005 . 1 . . . . . 36 VAL H . 51456 1 153 . 1 . 1 36 36 VAL C C 13 175.232 0.050 . 1 . . . . . 36 VAL C . 51456 1 154 . 1 . 1 36 36 VAL CA C 13 59.223 0.050 . 1 . . . . . 36 VAL CA . 51456 1 155 . 1 . 1 36 36 VAL CB C 13 31.632 0.050 . 1 . . . . . 36 VAL CB . 51456 1 156 . 1 . 1 36 36 VAL N N 15 124.931 0.050 . 1 . . . . . 36 VAL N . 51456 1 157 . 1 . 1 37 37 TYR H H 1 9.350 0.005 . 1 . . . . . 37 TYR H . 51456 1 158 . 1 . 1 37 37 TYR C C 13 176.530 0.050 . 1 . . . . . 37 TYR C . 51456 1 159 . 1 . 1 37 37 TYR CA C 13 55.125 0.050 . 1 . . . . . 37 TYR CA . 51456 1 160 . 1 . 1 37 37 TYR N N 15 127.184 0.050 . 1 . . . . . 37 TYR N . 51456 1 161 . 1 . 1 38 38 CYS H H 1 8.931 0.005 . 1 . . . . . 38 CYS H . 51456 1 162 . 1 . 1 38 38 CYS HG H 1 1.398 0.005 . 1 . . . . . 38 CYS HG . 51456 1 163 . 1 . 1 38 38 CYS CA C 13 54.736 0.050 . 1 . . . . . 38 CYS CA . 51456 1 164 . 1 . 1 38 38 CYS N N 15 117.453 0.050 . 1 . . . . . 38 CYS N . 51456 1 165 . 1 . 1 39 39 PRO C C 13 177.334 0.050 . 1 . . . . . 39 PRO C . 51456 1 166 . 1 . 1 39 39 PRO CA C 13 62.341 0.050 . 1 . . . . . 39 PRO CA . 51456 1 167 . 1 . 1 40 40 ARG H H 1 8.129 0.005 . 1 . . . . . 40 ARG H . 51456 1 168 . 1 . 1 40 40 ARG CA C 13 57.389 0.050 . 1 . . . . . 40 ARG CA . 51456 1 169 . 1 . 1 40 40 ARG CB C 13 29.620 0.050 . 1 . . . . . 40 ARG CB . 51456 1 170 . 1 . 1 40 40 ARG N N 15 120.279 0.050 . 1 . . . . . 40 ARG N . 51456 1 171 . 1 . 1 41 41 HIS H H 1 7.526 0.005 . 1 . . . . . 41 HIS H . 51456 1 172 . 1 . 1 41 41 HIS C C 13 174.863 0.050 . 1 . . . . . 41 HIS C . 51456 1 173 . 1 . 1 41 41 HIS CA C 13 58.760 0.050 . 1 . . . . . 41 HIS CA . 51456 1 174 . 1 . 1 41 41 HIS N N 15 114.031 0.050 . 1 . . . . . 41 HIS N . 51456 1 175 . 1 . 1 42 42 VAL H H 1 6.761 0.005 . 1 . . . . . 42 VAL H . 51456 1 176 . 1 . 1 42 42 VAL C C 13 173.792 0.050 . 1 . . . . . 42 VAL C . 51456 1 177 . 1 . 1 42 42 VAL CA C 13 62.516 0.050 . 1 . . . . . 42 VAL CA . 51456 1 178 . 1 . 1 42 42 VAL CB C 13 27.096 0.050 . 1 . . . . . 42 VAL CB . 51456 1 179 . 1 . 1 42 42 VAL N N 15 122.385 0.050 . 1 . . . . . 42 VAL N . 51456 1 180 . 1 . 1 43 43 ILE H H 1 7.270 0.005 . 1 . . . . . 43 ILE H . 51456 1 181 . 1 . 1 43 43 ILE C C 13 174.996 0.050 . 1 . . . . . 43 ILE C . 51456 1 182 . 1 . 1 43 43 ILE CA C 13 61.292 0.050 . 1 . . . . . 43 ILE CA . 51456 1 183 . 1 . 1 43 43 ILE N N 15 108.976 0.050 . 1 . . . . . 43 ILE N . 51456 1 184 . 1 . 1 44 44 CYS H H 1 7.843 0.005 . 1 . . . . . 44 CYS H . 51456 1 185 . 1 . 1 44 44 CYS HG H 1 1.243 0.005 . 1 . . . . . 44 CYS HG . 51456 1 186 . 1 . 1 44 44 CYS C C 13 176.169 0.050 . 1 . . . . . 44 CYS C . 51456 1 187 . 1 . 1 44 44 CYS CA C 13 58.369 0.050 . 1 . . . . . 44 CYS CA . 51456 1 188 . 1 . 1 44 44 CYS N N 15 120.336 0.050 . 1 . . . . . 44 CYS N . 51456 1 189 . 1 . 1 45 45 THR H H 1 9.090 0.005 . 1 . . . . . 45 THR H . 51456 1 190 . 1 . 1 45 45 THR C C 13 176.724 0.050 . 1 . . . . . 45 THR C . 51456 1 191 . 1 . 1 45 45 THR CA C 13 60.639 0.050 . 1 . . . . . 45 THR CA . 51456 1 192 . 1 . 1 45 45 THR N N 15 114.093 0.050 . 1 . . . . . 45 THR N . 51456 1 193 . 1 . 1 46 46 SER H H 1 9.089 0.005 . 1 . . . . . 46 SER H . 51456 1 194 . 1 . 1 46 46 SER C C 13 177.294 0.050 . 1 . . . . . 46 SER C . 51456 1 195 . 1 . 1 46 46 SER CA C 13 61.325 0.050 . 1 . . . . . 46 SER CA . 51456 1 196 . 1 . 1 46 46 SER N N 15 116.890 0.050 . 1 . . . . . 46 SER N . 51456 1 197 . 1 . 1 47 47 GLU H H 1 8.081 0.005 . 1 . . . . . 47 GLU H . 51456 1 198 . 1 . 1 47 47 GLU C C 13 178.115 0.050 . 1 . . . . . 47 GLU C . 51456 1 199 . 1 . 1 47 47 GLU CA C 13 57.742 0.050 . 1 . . . . . 47 GLU CA . 51456 1 200 . 1 . 1 47 47 GLU CB C 13 27.765 0.050 . 1 . . . . . 47 GLU CB . 51456 1 201 . 1 . 1 47 47 GLU N N 15 119.511 0.050 . 1 . . . . . 47 GLU N . 51456 1 202 . 1 . 1 48 48 ASP H H 1 7.597 0.005 . 1 . . . . . 48 ASP H . 51456 1 203 . 1 . 1 48 48 ASP C C 13 175.839 0.050 . 1 . . . . . 48 ASP C . 51456 1 204 . 1 . 1 48 48 ASP CA C 13 55.001 0.050 . 1 . . . . . 48 ASP CA . 51456 1 205 . 1 . 1 48 48 ASP CB C 13 41.651 0.050 . 1 . . . . . 48 ASP CB . 51456 1 206 . 1 . 1 48 48 ASP N N 15 118.977 0.050 . 1 . . . . . 48 ASP N . 51456 1 207 . 1 . 1 49 49 MET H H 1 7.092 0.005 . 1 . . . . . 49 MET H . 51456 1 208 . 1 . 1 49 49 MET C C 13 175.807 0.050 . 1 . . . . . 49 MET C . 51456 1 209 . 1 . 1 49 49 MET CA C 13 58.296 0.050 . 1 . . . . . 49 MET CA . 51456 1 210 . 1 . 1 49 49 MET CB C 13 31.276 0.050 . 1 . . . . . 49 MET CB . 51456 1 211 . 1 . 1 49 49 MET N N 15 112.713 0.050 . 1 . . . . . 49 MET N . 51456 1 212 . 1 . 1 50 50 LEU H H 1 7.263 0.005 . 1 . . . . . 50 LEU H . 51456 1 213 . 1 . 1 50 50 LEU C C 13 176.502 0.050 . 1 . . . . . 50 LEU C . 51456 1 214 . 1 . 1 50 50 LEU CA C 13 57.222 0.050 . 1 . . . . . 50 LEU CA . 51456 1 215 . 1 . 1 50 50 LEU N N 15 120.301 0.050 . 1 . . . . . 50 LEU N . 51456 1 216 . 1 . 1 51 51 ASN H H 1 7.568 0.005 . 1 . . . . . 51 ASN H . 51456 1 217 . 1 . 1 51 51 ASN CA C 13 50.590 0.050 . 1 . . . . . 51 ASN CA . 51456 1 218 . 1 . 1 51 51 ASN CB C 13 37.207 0.050 . 1 . . . . . 51 ASN CB . 51456 1 219 . 1 . 1 51 51 ASN N N 15 112.107 0.050 . 1 . . . . . 51 ASN N . 51456 1 220 . 1 . 1 52 52 PRO C C 13 176.611 0.050 . 1 . . . . . 52 PRO C . 51456 1 221 . 1 . 1 52 52 PRO CA C 13 62.797 0.050 . 1 . . . . . 52 PRO CA . 51456 1 222 . 1 . 1 52 52 PRO CB C 13 29.768 0.050 . 1 . . . . . 52 PRO CB . 51456 1 223 . 1 . 1 53 53 ASN H H 1 8.398 0.005 . 1 . . . . . 53 ASN H . 51456 1 224 . 1 . 1 53 53 ASN C C 13 175.519 0.050 . 1 . . . . . 53 ASN C . 51456 1 225 . 1 . 1 53 53 ASN CA C 13 50.050 0.050 . 1 . . . . . 53 ASN CA . 51456 1 226 . 1 . 1 53 53 ASN CB C 13 35.525 0.050 . 1 . . . . . 53 ASN CB . 51456 1 227 . 1 . 1 53 53 ASN N N 15 122.439 0.050 . 1 . . . . . 53 ASN N . 51456 1 228 . 1 . 1 54 54 TYR H H 1 8.033 0.005 . 1 . . . . . 54 TYR H . 51456 1 229 . 1 . 1 54 54 TYR C C 13 177.271 0.050 . 1 . . . . . 54 TYR C . 51456 1 230 . 1 . 1 54 54 TYR CA C 13 63.778 0.050 . 1 . . . . . 54 TYR CA . 51456 1 231 . 1 . 1 54 54 TYR CB C 13 37.319 0.050 . 1 . . . . . 54 TYR CB . 51456 1 232 . 1 . 1 54 54 TYR N N 15 120.083 0.050 . 1 . . . . . 54 TYR N . 51456 1 233 . 1 . 1 55 55 GLU H H 1 8.685 0.005 . 1 . . . . . 55 GLU H . 51456 1 234 . 1 . 1 55 55 GLU C C 13 178.901 0.050 . 1 . . . . . 55 GLU C . 51456 1 235 . 1 . 1 55 55 GLU CA C 13 59.831 0.050 . 1 . . . . . 55 GLU CA . 51456 1 236 . 1 . 1 55 55 GLU CB C 13 27.244 0.050 . 1 . . . . . 55 GLU CB . 51456 1 237 . 1 . 1 55 55 GLU N N 15 117.479 0.050 . 1 . . . . . 55 GLU N . 51456 1 238 . 1 . 1 56 56 ASP H H 1 7.241 0.005 . 1 . . . . . 56 ASP H . 51456 1 239 . 1 . 1 56 56 ASP C C 13 178.250 0.050 . 1 . . . . . 56 ASP C . 51456 1 240 . 1 . 1 56 56 ASP CA C 13 55.982 0.050 . 1 . . . . . 56 ASP CA . 51456 1 241 . 1 . 1 56 56 ASP CB C 13 40.733 0.050 . 1 . . . . . 56 ASP CB . 51456 1 242 . 1 . 1 56 56 ASP N N 15 119.605 0.050 . 1 . . . . . 56 ASP N . 51456 1 243 . 1 . 1 57 57 LEU H H 1 8.301 0.005 . 1 . . . . . 57 LEU H . 51456 1 244 . 1 . 1 57 57 LEU C C 13 180.369 0.050 . 1 . . . . . 57 LEU C . 51456 1 245 . 1 . 1 57 57 LEU CA C 13 56.594 0.050 . 1 . . . . . 57 LEU CA . 51456 1 246 . 1 . 1 57 57 LEU CB C 13 40.551 0.050 . 1 . . . . . 57 LEU CB . 51456 1 247 . 1 . 1 57 57 LEU N N 15 117.761 0.050 . 1 . . . . . 57 LEU N . 51456 1 248 . 1 . 1 58 58 LEU H H 1 8.269 0.005 . 1 . . . . . 58 LEU H . 51456 1 249 . 1 . 1 58 58 LEU C C 13 179.924 0.050 . 1 . . . . . 58 LEU C . 51456 1 250 . 1 . 1 58 58 LEU CA C 13 56.557 0.050 . 1 . . . . . 58 LEU CA . 51456 1 251 . 1 . 1 58 58 LEU CB C 13 39.749 0.050 . 1 . . . . . 58 LEU CB . 51456 1 252 . 1 . 1 58 58 LEU N N 15 119.045 0.050 . 1 . . . . . 58 LEU N . 51456 1 253 . 1 . 1 59 59 ILE H H 1 7.545 0.005 . 1 . . . . . 59 ILE H . 51456 1 254 . 1 . 1 59 59 ILE C C 13 176.910 0.050 . 1 . . . . . 59 ILE C . 51456 1 255 . 1 . 1 59 59 ILE CA C 13 62.783 0.050 . 1 . . . . . 59 ILE CA . 51456 1 256 . 1 . 1 59 59 ILE CB C 13 36.307 0.050 . 1 . . . . . 59 ILE CB . 51456 1 257 . 1 . 1 59 59 ILE N N 15 118.539 0.050 . 1 . . . . . 59 ILE N . 51456 1 258 . 1 . 1 60 60 ARG H H 1 6.965 0.005 . 1 . . . . . 60 ARG H . 51456 1 259 . 1 . 1 60 60 ARG C C 13 176.431 0.050 . 1 . . . . . 60 ARG C . 51456 1 260 . 1 . 1 60 60 ARG CA C 13 55.466 0.050 . 1 . . . . . 60 ARG CA . 51456 1 261 . 1 . 1 60 60 ARG CB C 13 28.612 0.050 . 1 . . . . . 60 ARG CB . 51456 1 262 . 1 . 1 60 60 ARG N N 15 116.859 0.050 . 1 . . . . . 60 ARG N . 51456 1 263 . 1 . 1 61 61 LYS H H 1 7.692 0.005 . 1 . . . . . 61 LYS H . 51456 1 264 . 1 . 1 61 61 LYS C C 13 175.033 0.050 . 1 . . . . . 61 LYS C . 51456 1 265 . 1 . 1 61 61 LYS CA C 13 52.685 0.050 . 1 . . . . . 61 LYS CA . 51456 1 266 . 1 . 1 61 61 LYS CB C 13 31.558 0.050 . 1 . . . . . 61 LYS CB . 51456 1 267 . 1 . 1 61 61 LYS N N 15 118.905 0.050 . 1 . . . . . 61 LYS N . 51456 1 268 . 1 . 1 62 62 SER H H 1 8.434 0.005 . 1 . . . . . 62 SER H . 51456 1 269 . 1 . 1 62 62 SER CA C 13 55.444 0.050 . 1 . . . . . 62 SER CA . 51456 1 270 . 1 . 1 62 62 SER CB C 13 64.409 0.050 . 1 . . . . . 62 SER CB . 51456 1 271 . 1 . 1 62 62 SER N N 15 115.606 0.050 . 1 . . . . . 62 SER N . 51456 1 272 . 1 . 1 64 64 HIS C C 13 176.145 0.050 . 1 . . . . . 64 HIS C . 51456 1 273 . 1 . 1 64 64 HIS CA C 13 56.741 0.050 . 1 . . . . . 64 HIS CA . 51456 1 274 . 1 . 1 65 65 ASN H H 1 7.570 0.005 . 1 . . . . . 65 ASN H . 51456 1 275 . 1 . 1 65 65 ASN C C 13 173.255 0.050 . 1 . . . . . 65 ASN C . 51456 1 276 . 1 . 1 65 65 ASN CA C 13 54.339 0.050 . 1 . . . . . 65 ASN CA . 51456 1 277 . 1 . 1 65 65 ASN CB C 13 38.507 0.050 . 1 . . . . . 65 ASN CB . 51456 1 278 . 1 . 1 65 65 ASN N N 15 116.476 0.050 . 1 . . . . . 65 ASN N . 51456 1 279 . 1 . 1 66 66 PHE H H 1 7.337 0.005 . 1 . . . . . 66 PHE H . 51456 1 280 . 1 . 1 66 66 PHE C C 13 173.029 0.050 . 1 . . . . . 66 PHE C . 51456 1 281 . 1 . 1 66 66 PHE CA C 13 56.669 0.050 . 1 . . . . . 66 PHE CA . 51456 1 282 . 1 . 1 66 66 PHE CB C 13 39.201 0.050 . 1 . . . . . 66 PHE CB . 51456 1 283 . 1 . 1 66 66 PHE N N 15 117.342 0.050 . 1 . . . . . 66 PHE N . 51456 1 284 . 1 . 1 67 67 LEU H H 1 8.926 0.005 . 1 . . . . . 67 LEU H . 51456 1 285 . 1 . 1 67 67 LEU C C 13 175.870 0.050 . 1 . . . . . 67 LEU C . 51456 1 286 . 1 . 1 67 67 LEU CA C 13 52.688 0.050 . 1 . . . . . 67 LEU CA . 51456 1 287 . 1 . 1 67 67 LEU CB C 13 40.600 0.050 . 1 . . . . . 67 LEU CB . 51456 1 288 . 1 . 1 67 67 LEU N N 15 126.202 0.050 . 1 . . . . . 67 LEU N . 51456 1 289 . 1 . 1 68 68 VAL H H 1 9.172 0.005 . 1 . . . . . 68 VAL H . 51456 1 290 . 1 . 1 68 68 VAL C C 13 174.406 0.050 . 1 . . . . . 68 VAL C . 51456 1 291 . 1 . 1 68 68 VAL CA C 13 59.621 0.050 . 1 . . . . . 68 VAL CA . 51456 1 292 . 1 . 1 68 68 VAL CB C 13 30.692 0.050 . 1 . . . . . 68 VAL CB . 51456 1 293 . 1 . 1 68 68 VAL N N 15 129.479 0.050 . 1 . . . . . 68 VAL N . 51456 1 294 . 1 . 1 69 69 GLN H H 1 8.808 0.005 . 1 . . . . . 69 GLN H . 51456 1 295 . 1 . 1 69 69 GLN C C 13 173.516 0.050 . 1 . . . . . 69 GLN C . 51456 1 296 . 1 . 1 69 69 GLN CA C 13 53.383 0.050 . 1 . . . . . 69 GLN CA . 51456 1 297 . 1 . 1 69 69 GLN CB C 13 31.059 0.050 . 1 . . . . . 69 GLN CB . 51456 1 298 . 1 . 1 69 69 GLN N N 15 126.338 0.050 . 1 . . . . . 69 GLN N . 51456 1 299 . 1 . 1 70 70 ALA H H 1 8.923 0.005 . 1 . . . . . 70 ALA H . 51456 1 300 . 1 . 1 70 70 ALA C C 13 177.455 0.050 . 1 . . . . . 70 ALA C . 51456 1 301 . 1 . 1 70 70 ALA CA C 13 48.895 0.050 . 1 . . . . . 70 ALA CA . 51456 1 302 . 1 . 1 70 70 ALA CB C 13 18.502 0.050 . 1 . . . . . 70 ALA CB . 51456 1 303 . 1 . 1 70 70 ALA N N 15 131.285 0.050 . 1 . . . . . 70 ALA N . 51456 1 304 . 1 . 1 71 71 GLY H H 1 8.964 0.005 . 1 . . . . . 71 GLY H . 51456 1 305 . 1 . 1 71 71 GLY C C 13 174.740 0.050 . 1 . . . . . 71 GLY C . 51456 1 306 . 1 . 1 71 71 GLY CA C 13 46.517 0.050 . 1 . . . . . 71 GLY CA . 51456 1 307 . 1 . 1 71 71 GLY N N 15 115.906 0.050 . 1 . . . . . 71 GLY N . 51456 1 308 . 1 . 1 72 72 ASN H H 1 8.866 0.005 . 1 . . . . . 72 ASN H . 51456 1 309 . 1 . 1 72 72 ASN C C 13 174.792 0.050 . 1 . . . . . 72 ASN C . 51456 1 310 . 1 . 1 72 72 ASN CA C 13 52.567 0.050 . 1 . . . . . 72 ASN CA . 51456 1 311 . 1 . 1 72 72 ASN CB C 13 37.130 0.050 . 1 . . . . . 72 ASN CB . 51456 1 312 . 1 . 1 72 72 ASN N N 15 125.180 0.050 . 1 . . . . . 72 ASN N . 51456 1 313 . 1 . 1 73 73 VAL H H 1 7.849 0.005 . 1 . . . . . 73 VAL H . 51456 1 314 . 1 . 1 73 73 VAL C C 13 174.453 0.050 . 1 . . . . . 73 VAL C . 51456 1 315 . 1 . 1 73 73 VAL CA C 13 61.129 0.050 . 1 . . . . . 73 VAL CA . 51456 1 316 . 1 . 1 73 73 VAL CB C 13 31.890 0.050 . 1 . . . . . 73 VAL CB . 51456 1 317 . 1 . 1 73 73 VAL N N 15 121.766 0.050 . 1 . . . . . 73 VAL N . 51456 1 318 . 1 . 1 74 74 GLN H H 1 8.519 0.005 . 1 . . . . . 74 GLN H . 51456 1 319 . 1 . 1 74 74 GLN C C 13 175.725 0.050 . 1 . . . . . 74 GLN C . 51456 1 320 . 1 . 1 74 74 GLN CA C 13 54.163 0.050 . 1 . . . . . 74 GLN CA . 51456 1 321 . 1 . 1 74 74 GLN CB C 13 27.291 0.050 . 1 . . . . . 74 GLN CB . 51456 1 322 . 1 . 1 74 74 GLN N N 15 126.644 0.050 . 1 . . . . . 74 GLN N . 51456 1 323 . 1 . 1 75 75 LEU H H 1 8.287 0.005 . 1 . . . . . 75 LEU H . 51456 1 324 . 1 . 1 75 75 LEU C C 13 175.747 0.050 . 1 . . . . . 75 LEU C . 51456 1 325 . 1 . 1 75 75 LEU CA C 13 52.133 0.050 . 1 . . . . . 75 LEU CA . 51456 1 326 . 1 . 1 75 75 LEU CB C 13 40.577 0.050 . 1 . . . . . 75 LEU CB . 51456 1 327 . 1 . 1 75 75 LEU N N 15 126.527 0.050 . 1 . . . . . 75 LEU N . 51456 1 328 . 1 . 1 76 76 ARG H H 1 8.373 0.005 . 1 . . . . . 76 ARG H . 51456 1 329 . 1 . 1 76 76 ARG C C 13 175.054 0.050 . 1 . . . . . 76 ARG C . 51456 1 330 . 1 . 1 76 76 ARG CA C 13 55.598 0.050 . 1 . . . . . 76 ARG CA . 51456 1 331 . 1 . 1 76 76 ARG CB C 13 29.030 0.050 . 1 . . . . . 76 ARG CB . 51456 1 332 . 1 . 1 76 76 ARG N N 15 124.785 0.050 . 1 . . . . . 76 ARG N . 51456 1 333 . 1 . 1 77 77 VAL H H 1 8.086 0.005 . 1 . . . . . 77 VAL H . 51456 1 334 . 1 . 1 77 77 VAL C C 13 176.606 0.050 . 1 . . . . . 77 VAL C . 51456 1 335 . 1 . 1 77 77 VAL CA C 13 61.829 0.050 . 1 . . . . . 77 VAL CA . 51456 1 336 . 1 . 1 77 77 VAL CB C 13 29.629 0.050 . 1 . . . . . 77 VAL CB . 51456 1 337 . 1 . 1 77 77 VAL N N 15 126.218 0.050 . 1 . . . . . 77 VAL N . 51456 1 338 . 1 . 1 78 78 ILE H H 1 9.228 0.005 . 1 . . . . . 78 ILE H . 51456 1 339 . 1 . 1 78 78 ILE C C 13 175.921 0.050 . 1 . . . . . 78 ILE C . 51456 1 340 . 1 . 1 78 78 ILE CA C 13 59.762 0.050 . 1 . . . . . 78 ILE CA . 51456 1 341 . 1 . 1 78 78 ILE CB C 13 37.026 0.050 . 1 . . . . . 78 ILE CB . 51456 1 342 . 1 . 1 78 78 ILE N N 15 120.973 0.050 . 1 . . . . . 78 ILE N . 51456 1 343 . 1 . 1 79 79 GLY H H 1 7.670 0.005 . 1 . . . . . 79 GLY H . 51456 1 344 . 1 . 1 79 79 GLY C C 13 171.475 0.050 . 1 . . . . . 79 GLY C . 51456 1 345 . 1 . 1 79 79 GLY CA C 13 44.971 0.050 . 1 . . . . . 79 GLY CA . 51456 1 346 . 1 . 1 79 79 GLY N N 15 112.031 0.050 . 1 . . . . . 79 GLY N . 51456 1 347 . 1 . 1 80 80 HIS H H 1 8.419 0.005 . 1 . . . . . 80 HIS H . 51456 1 348 . 1 . 1 80 80 HIS C C 13 172.062 0.050 . 1 . . . . . 80 HIS C . 51456 1 349 . 1 . 1 80 80 HIS CA C 13 54.334 0.050 . 1 . . . . . 80 HIS CA . 51456 1 350 . 1 . 1 80 80 HIS N N 15 115.315 0.050 . 1 . . . . . 80 HIS N . 51456 1 351 . 1 . 1 81 81 SER H H 1 8.357 0.005 . 1 . . . . . 81 SER H . 51456 1 352 . 1 . 1 81 81 SER C C 13 170.931 0.050 . 1 . . . . . 81 SER C . 51456 1 353 . 1 . 1 81 81 SER CA C 13 56.710 0.050 . 1 . . . . . 81 SER CA . 51456 1 354 . 1 . 1 81 81 SER N N 15 113.778 0.050 . 1 . . . . . 81 SER N . 51456 1 355 . 1 . 1 82 82 MET H H 1 8.962 0.005 . 1 . . . . . 82 MET H . 51456 1 356 . 1 . 1 82 82 MET C C 13 174.156 0.050 . 1 . . . . . 82 MET C . 51456 1 357 . 1 . 1 82 82 MET CA C 13 54.174 0.050 . 1 . . . . . 82 MET CA . 51456 1 358 . 1 . 1 82 82 MET CB C 13 34.633 0.050 . 1 . . . . . 82 MET CB . 51456 1 359 . 1 . 1 82 82 MET N N 15 123.602 0.050 . 1 . . . . . 82 MET N . 51456 1 360 . 1 . 1 83 83 GLN H H 1 8.988 0.005 . 1 . . . . . 83 GLN H . 51456 1 361 . 1 . 1 83 83 GLN C C 13 173.003 0.050 . 1 . . . . . 83 GLN C . 51456 1 362 . 1 . 1 83 83 GLN CA C 13 53.393 0.050 . 1 . . . . . 83 GLN CA . 51456 1 363 . 1 . 1 83 83 GLN CB C 13 28.720 0.050 . 1 . . . . . 83 GLN CB . 51456 1 364 . 1 . 1 83 83 GLN N N 15 129.882 0.050 . 1 . . . . . 83 GLN N . 51456 1 365 . 1 . 1 84 84 ASN H H 1 9.046 0.005 . 1 . . . . . 84 ASN H . 51456 1 366 . 1 . 1 84 84 ASN CA C 13 54.960 0.050 . 1 . . . . . 84 ASN CA . 51456 1 367 . 1 . 1 84 84 ASN CB C 13 36.241 0.050 . 1 . . . . . 84 ASN CB . 51456 1 368 . 1 . 1 84 84 ASN N N 15 124.116 0.050 . 1 . . . . . 84 ASN N . 51456 1 369 . 1 . 1 85 85 CYS H H 1 8.471 0.005 . 1 . . . . . 85 CYS H . 51456 1 370 . 1 . 1 85 85 CYS HG H 1 2.397 0.005 . 1 . . . . . 85 CYS HG . 51456 1 371 . 1 . 1 85 85 CYS C C 13 174.350 0.050 . 1 . . . . . 85 CYS C . 51456 1 372 . 1 . 1 85 85 CYS CA C 13 58.083 0.050 . 1 . . . . . 85 CYS CA . 51456 1 373 . 1 . 1 85 85 CYS N N 15 117.442 0.050 . 1 . . . . . 85 CYS N . 51456 1 374 . 1 . 1 86 86 VAL H H 1 8.398 0.005 . 1 . . . . . 86 VAL H . 51456 1 375 . 1 . 1 86 86 VAL CA C 13 59.032 0.050 . 1 . . . . . 86 VAL CA . 51456 1 376 . 1 . 1 86 86 VAL CB C 13 33.836 0.050 . 1 . . . . . 86 VAL CB . 51456 1 377 . 1 . 1 86 86 VAL N N 15 119.175 0.050 . 1 . . . . . 86 VAL N . 51456 1 378 . 1 . 1 87 87 LEU H H 1 9.129 0.005 . 1 . . . . . 87 LEU H . 51456 1 379 . 1 . 1 87 87 LEU C C 13 174.400 0.050 . 1 . . . . . 87 LEU C . 51456 1 380 . 1 . 1 87 87 LEU CA C 13 52.281 0.050 . 1 . . . . . 87 LEU CA . 51456 1 381 . 1 . 1 87 87 LEU N N 15 123.953 0.050 . 1 . . . . . 87 LEU N . 51456 1 382 . 1 . 1 88 88 LYS H H 1 8.434 0.005 . 1 . . . . . 88 LYS H . 51456 1 383 . 1 . 1 88 88 LYS C C 13 175.928 0.050 . 1 . . . . . 88 LYS C . 51456 1 384 . 1 . 1 88 88 LYS CA C 13 53.841 0.050 . 1 . . . . . 88 LYS CA . 51456 1 385 . 1 . 1 88 88 LYS N N 15 120.322 0.050 . 1 . . . . . 88 LYS N . 51456 1 386 . 1 . 1 89 89 LEU H H 1 9.497 0.005 . 1 . . . . . 89 LEU H . 51456 1 387 . 1 . 1 89 89 LEU C C 13 175.019 0.050 . 1 . . . . . 89 LEU C . 51456 1 388 . 1 . 1 89 89 LEU CA C 13 51.356 0.050 . 1 . . . . . 89 LEU CA . 51456 1 389 . 1 . 1 89 89 LEU CB C 13 39.178 0.050 . 1 . . . . . 89 LEU CB . 51456 1 390 . 1 . 1 89 89 LEU N N 15 127.188 0.050 . 1 . . . . . 89 LEU N . 51456 1 391 . 1 . 1 90 90 LYS H H 1 8.197 0.005 . 1 . . . . . 90 LYS H . 51456 1 392 . 1 . 1 90 90 LYS C C 13 176.528 0.050 . 1 . . . . . 90 LYS C . 51456 1 393 . 1 . 1 90 90 LYS CA C 13 54.177 0.050 . 1 . . . . . 90 LYS CA . 51456 1 394 . 1 . 1 90 90 LYS CB C 13 31.067 0.050 . 1 . . . . . 90 LYS CB . 51456 1 395 . 1 . 1 90 90 LYS N N 15 127.553 0.050 . 1 . . . . . 90 LYS N . 51456 1 396 . 1 . 1 91 91 VAL H H 1 8.803 0.005 . 1 . . . . . 91 VAL H . 51456 1 397 . 1 . 1 91 91 VAL C C 13 176.096 0.050 . 1 . . . . . 91 VAL C . 51456 1 398 . 1 . 1 91 91 VAL CA C 13 57.751 0.050 . 1 . . . . . 91 VAL CA . 51456 1 399 . 1 . 1 91 91 VAL CB C 13 33.674 0.050 . 1 . . . . . 91 VAL CB . 51456 1 400 . 1 . 1 91 91 VAL N N 15 120.332 0.050 . 1 . . . . . 91 VAL N . 51456 1 401 . 1 . 1 92 92 ASP H H 1 8.087 0.005 . 1 . . . . . 92 ASP H . 51456 1 402 . 1 . 1 92 92 ASP C C 13 175.382 0.050 . 1 . . . . . 92 ASP C . 51456 1 403 . 1 . 1 92 92 ASP CA C 13 53.845 0.050 . 1 . . . . . 92 ASP CA . 51456 1 404 . 1 . 1 92 92 ASP CB C 13 39.732 0.050 . 1 . . . . . 92 ASP CB . 51456 1 405 . 1 . 1 92 92 ASP N N 15 117.503 0.050 . 1 . . . . . 92 ASP N . 51456 1 406 . 1 . 1 93 93 THR H H 1 6.905 0.005 . 1 . . . . . 93 THR H . 51456 1 407 . 1 . 1 93 93 THR C C 13 171.966 0.050 . 1 . . . . . 93 THR C . 51456 1 408 . 1 . 1 93 93 THR CA C 13 60.279 0.050 . 1 . . . . . 93 THR CA . 51456 1 409 . 1 . 1 93 93 THR CB C 13 71.464 0.050 . 1 . . . . . 93 THR CB . 51456 1 410 . 1 . 1 93 93 THR N N 15 114.077 0.050 . 1 . . . . . 93 THR N . 51456 1 411 . 1 . 1 94 94 ALA H H 1 8.595 0.005 . 1 . . . . . 94 ALA H . 51456 1 412 . 1 . 1 94 94 ALA C C 13 177.802 0.050 . 1 . . . . . 94 ALA C . 51456 1 413 . 1 . 1 94 94 ALA CA C 13 48.995 0.050 . 1 . . . . . 94 ALA CA . 51456 1 414 . 1 . 1 94 94 ALA CB C 13 17.374 0.050 . 1 . . . . . 94 ALA CB . 51456 1 415 . 1 . 1 94 94 ALA N N 15 127.837 0.050 . 1 . . . . . 94 ALA N . 51456 1 416 . 1 . 1 95 95 ASN H H 1 8.004 0.005 . 1 . . . . . 95 ASN H . 51456 1 417 . 1 . 1 95 95 ASN CA C 13 49.772 0.050 . 1 . . . . . 95 ASN CA . 51456 1 418 . 1 . 1 95 95 ASN CB C 13 33.424 0.050 . 1 . . . . . 95 ASN CB . 51456 1 419 . 1 . 1 95 95 ASN N N 15 120.998 0.050 . 1 . . . . . 95 ASN N . 51456 1 420 . 1 . 1 96 96 PRO C C 13 177.032 0.050 . 1 . . . . . 96 PRO C . 51456 1 421 . 1 . 1 96 96 PRO CA C 13 63.299 0.050 . 1 . . . . . 96 PRO CA . 51456 1 422 . 1 . 1 96 96 PRO CB C 13 30.166 0.050 . 1 . . . . . 96 PRO CB . 51456 1 423 . 1 . 1 97 97 LYS H H 1 7.480 0.005 . 1 . . . . . 97 LYS H . 51456 1 424 . 1 . 1 97 97 LYS C C 13 175.595 0.050 . 1 . . . . . 97 LYS C . 51456 1 425 . 1 . 1 97 97 LYS CA C 13 53.768 0.050 . 1 . . . . . 97 LYS CA . 51456 1 426 . 1 . 1 97 97 LYS CB C 13 29.031 0.050 . 1 . . . . . 97 LYS CB . 51456 1 427 . 1 . 1 97 97 LYS N N 15 117.982 0.050 . 1 . . . . . 97 LYS N . 51456 1 428 . 1 . 1 98 98 THR H H 1 6.947 0.005 . 1 . . . . . 98 THR H . 51456 1 429 . 1 . 1 98 98 THR CA C 13 62.548 0.050 . 1 . . . . . 98 THR CA . 51456 1 430 . 1 . 1 98 98 THR CB C 13 70.025 0.050 . 1 . . . . . 98 THR CB . 51456 1 431 . 1 . 1 98 98 THR N N 15 118.747 0.050 . 1 . . . . . 98 THR N . 51456 1 432 . 1 . 1 99 99 PRO C C 13 176.193 0.050 . 1 . . . . . 99 PRO C . 51456 1 433 . 1 . 1 99 99 PRO CA C 13 61.049 0.050 . 1 . . . . . 99 PRO CA . 51456 1 434 . 1 . 1 99 99 PRO CB C 13 31.297 0.050 . 1 . . . . . 99 PRO CB . 51456 1 435 . 1 . 1 100 100 LYS H H 1 8.379 0.005 . 1 . . . . . 100 LYS H . 51456 1 436 . 1 . 1 100 100 LYS C C 13 176.784 0.050 . 1 . . . . . 100 LYS C . 51456 1 437 . 1 . 1 100 100 LYS CA C 13 57.333 0.050 . 1 . . . . . 100 LYS CA . 51456 1 438 . 1 . 1 100 100 LYS CB C 13 29.813 0.050 . 1 . . . . . 100 LYS CB . 51456 1 439 . 1 . 1 100 100 LYS N N 15 121.155 0.050 . 1 . . . . . 100 LYS N . 51456 1 440 . 1 . 1 101 101 TYR H H 1 8.106 0.005 . 1 . . . . . 101 TYR H . 51456 1 441 . 1 . 1 101 101 TYR C C 13 173.965 0.050 . 1 . . . . . 101 TYR C . 51456 1 442 . 1 . 1 101 101 TYR CA C 13 55.538 0.050 . 1 . . . . . 101 TYR CA . 51456 1 443 . 1 . 1 101 101 TYR CB C 13 41.501 0.050 . 1 . . . . . 101 TYR CB . 51456 1 444 . 1 . 1 101 101 TYR N N 15 122.879 0.050 . 1 . . . . . 101 TYR N . 51456 1 445 . 1 . 1 102 102 LYS H H 1 8.814 0.005 . 1 . . . . . 102 LYS H . 51456 1 446 . 1 . 1 102 102 LYS C C 13 174.544 0.050 . 1 . . . . . 102 LYS C . 51456 1 447 . 1 . 1 102 102 LYS CA C 13 54.056 0.050 . 1 . . . . . 102 LYS CA . 51456 1 448 . 1 . 1 102 102 LYS CB C 13 34.979 0.050 . 1 . . . . . 102 LYS CB . 51456 1 449 . 1 . 1 102 102 LYS N N 15 118.197 0.050 . 1 . . . . . 102 LYS N . 51456 1 450 . 1 . 1 103 103 PHE H H 1 8.855 0.005 . 1 . . . . . 103 PHE H . 51456 1 451 . 1 . 1 103 103 PHE C C 13 175.709 0.050 . 1 . . . . . 103 PHE C . 51456 1 452 . 1 . 1 103 103 PHE CA C 13 52.365 0.050 . 1 . . . . . 103 PHE CA . 51456 1 453 . 1 . 1 103 103 PHE CB C 13 36.090 0.050 . 1 . . . . . 103 PHE CB . 51456 1 454 . 1 . 1 103 103 PHE N N 15 122.778 0.050 . 1 . . . . . 103 PHE N . 51456 1 455 . 1 . 1 104 104 VAL H H 1 8.299 0.005 . 1 . . . . . 104 VAL H . 51456 1 456 . 1 . 1 104 104 VAL C C 13 173.497 0.050 . 1 . . . . . 104 VAL C . 51456 1 457 . 1 . 1 104 104 VAL CA C 13 59.056 0.050 . 1 . . . . . 104 VAL CA . 51456 1 458 . 1 . 1 104 104 VAL CB C 13 34.303 0.050 . 1 . . . . . 104 VAL CB . 51456 1 459 . 1 . 1 104 104 VAL N N 15 120.359 0.050 . 1 . . . . . 104 VAL N . 51456 1 460 . 1 . 1 105 105 ARG H H 1 8.491 0.005 . 1 . . . . . 105 ARG H . 51456 1 461 . 1 . 1 105 105 ARG C C 13 177.490 0.050 . 1 . . . . . 105 ARG C . 51456 1 462 . 1 . 1 105 105 ARG CA C 13 53.654 0.050 . 1 . . . . . 105 ARG CA . 51456 1 463 . 1 . 1 105 105 ARG CB C 13 28.997 0.050 . 1 . . . . . 105 ARG CB . 51456 1 464 . 1 . 1 105 105 ARG N N 15 126.485 0.050 . 1 . . . . . 105 ARG N . 51456 1 465 . 1 . 1 106 106 ILE H H 1 8.362 0.005 . 1 . . . . . 106 ILE H . 51456 1 466 . 1 . 1 106 106 ILE C C 13 173.958 0.050 . 1 . . . . . 106 ILE C . 51456 1 467 . 1 . 1 106 106 ILE CA C 13 59.592 0.050 . 1 . . . . . 106 ILE CA . 51456 1 468 . 1 . 1 106 106 ILE CB C 13 38.691 0.050 . 1 . . . . . 106 ILE CB . 51456 1 469 . 1 . 1 106 106 ILE N N 15 124.463 0.050 . 1 . . . . . 106 ILE N . 51456 1 470 . 1 . 1 107 107 GLN H H 1 8.039 0.005 . 1 . . . . . 107 GLN H . 51456 1 471 . 1 . 1 107 107 GLN CA C 13 51.850 0.050 . 1 . . . . . 107 GLN CA . 51456 1 472 . 1 . 1 107 107 GLN CB C 13 27.936 0.050 . 1 . . . . . 107 GLN CB . 51456 1 473 . 1 . 1 107 107 GLN N N 15 117.836 0.050 . 1 . . . . . 107 GLN N . 51456 1 474 . 1 . 1 108 108 PRO C C 13 176.900 0.050 . 1 . . . . . 108 PRO C . 51456 1 475 . 1 . 1 108 108 PRO CA C 13 62.780 0.050 . 1 . . . . . 108 PRO CA . 51456 1 476 . 1 . 1 108 108 PRO CB C 13 30.917 0.050 . 1 . . . . . 108 PRO CB . 51456 1 477 . 1 . 1 109 109 GLY H H 1 9.275 0.005 . 1 . . . . . 109 GLY H . 51456 1 478 . 1 . 1 109 109 GLY C C 13 173.669 0.050 . 1 . . . . . 109 GLY C . 51456 1 479 . 1 . 1 109 109 GLY CA C 13 43.939 0.050 . 1 . . . . . 109 GLY CA . 51456 1 480 . 1 . 1 109 109 GLY N N 15 113.503 0.050 . 1 . . . . . 109 GLY N . 51456 1 481 . 1 . 1 110 110 GLN H H 1 7.687 0.005 . 1 . . . . . 110 GLN H . 51456 1 482 . 1 . 1 110 110 GLN C C 13 174.948 0.050 . 1 . . . . . 110 GLN C . 51456 1 483 . 1 . 1 110 110 GLN CA C 13 55.423 0.050 . 1 . . . . . 110 GLN CA . 51456 1 484 . 1 . 1 110 110 GLN CB C 13 28.225 0.050 . 1 . . . . . 110 GLN CB . 51456 1 485 . 1 . 1 110 110 GLN N N 15 118.034 0.050 . 1 . . . . . 110 GLN N . 51456 1 486 . 1 . 1 111 111 THR H H 1 7.461 0.005 . 1 . . . . . 111 THR H . 51456 1 487 . 1 . 1 111 111 THR C C 13 175.090 0.050 . 1 . . . . . 111 THR C . 51456 1 488 . 1 . 1 111 111 THR CA C 13 58.011 0.050 . 1 . . . . . 111 THR CA . 51456 1 489 . 1 . 1 111 111 THR CB C 13 70.947 0.050 . 1 . . . . . 111 THR CB . 51456 1 490 . 1 . 1 111 111 THR N N 15 109.900 0.050 . 1 . . . . . 111 THR N . 51456 1 491 . 1 . 1 112 112 PHE H H 1 8.375 0.005 . 1 . . . . . 112 PHE H . 51456 1 492 . 1 . 1 112 112 PHE CA C 13 55.461 0.050 . 1 . . . . . 112 PHE CA . 51456 1 493 . 1 . 1 112 112 PHE CB C 13 37.386 0.050 . 1 . . . . . 112 PHE CB . 51456 1 494 . 1 . 1 112 112 PHE N N 15 114.392 0.050 . 1 . . . . . 112 PHE N . 51456 1 495 . 1 . 1 113 113 SER H H 1 8.711 0.005 . 1 . . . . . 113 SER H . 51456 1 496 . 1 . 1 113 113 SER C C 13 171.824 0.050 . 1 . . . . . 113 SER C . 51456 1 497 . 1 . 1 113 113 SER CA C 13 56.368 0.050 . 1 . . . . . 113 SER CA . 51456 1 498 . 1 . 1 113 113 SER CB C 13 63.589 0.050 . 1 . . . . . 113 SER CB . 51456 1 499 . 1 . 1 113 113 SER N N 15 114.089 0.050 . 1 . . . . . 113 SER N . 51456 1 500 . 1 . 1 114 114 VAL H H 1 8.997 0.005 . 1 . . . . . 114 VAL H . 51456 1 501 . 1 . 1 114 114 VAL C C 13 174.651 0.050 . 1 . . . . . 114 VAL C . 51456 1 502 . 1 . 1 114 114 VAL CA C 13 59.963 0.050 . 1 . . . . . 114 VAL CA . 51456 1 503 . 1 . 1 114 114 VAL CB C 13 32.576 0.050 . 1 . . . . . 114 VAL CB . 51456 1 504 . 1 . 1 114 114 VAL N N 15 123.125 0.050 . 1 . . . . . 114 VAL N . 51456 1 505 . 1 . 1 115 115 LEU H H 1 8.347 0.005 . 1 . . . . . 115 LEU H . 51456 1 506 . 1 . 1 115 115 LEU C C 13 175.417 0.050 . 1 . . . . . 115 LEU C . 51456 1 507 . 1 . 1 115 115 LEU CA C 13 51.486 0.050 . 1 . . . . . 115 LEU CA . 51456 1 508 . 1 . 1 115 115 LEU N N 15 126.251 0.050 . 1 . . . . . 115 LEU N . 51456 1 509 . 1 . 1 116 116 ALA H H 1 8.772 0.005 . 1 . . . . . 116 ALA H . 51456 1 510 . 1 . 1 116 116 ALA C C 13 176.783 0.050 . 1 . . . . . 116 ALA C . 51456 1 511 . 1 . 1 116 116 ALA CA C 13 51.735 0.050 . 1 . . . . . 116 ALA CA . 51456 1 512 . 1 . 1 116 116 ALA CB C 13 17.183 0.050 . 1 . . . . . 116 ALA CB . 51456 1 513 . 1 . 1 116 116 ALA N N 15 131.387 0.050 . 1 . . . . . 116 ALA N . 51456 1 514 . 1 . 1 117 117 CYS H H 1 8.507 0.005 . 1 . . . . . 117 CYS H . 51456 1 515 . 1 . 1 117 117 CYS HG H 1 2.346 0.005 . 1 . . . . . 117 CYS HG . 51456 1 516 . 1 . 1 117 117 CYS CA C 13 57.205 0.050 . 1 . . . . . 117 CYS CA . 51456 1 517 . 1 . 1 117 117 CYS N N 15 123.158 0.050 . 1 . . . . . 117 CYS N . 51456 1 518 . 1 . 1 118 118 TYR H H 1 8.003 0.005 . 1 . . . . . 118 TYR H . 51456 1 519 . 1 . 1 118 118 TYR C C 13 176.656 0.050 . 1 . . . . . 118 TYR C . 51456 1 520 . 1 . 1 118 118 TYR CA C 13 57.235 0.050 . 1 . . . . . 118 TYR CA . 51456 1 521 . 1 . 1 118 118 TYR N N 15 114.800 0.050 . 1 . . . . . 118 TYR N . 51456 1 522 . 1 . 1 119 119 ASN H H 1 10.289 0.005 . 1 . . . . . 119 ASN H . 51456 1 523 . 1 . 1 119 119 ASN C C 13 175.322 0.050 . 1 . . . . . 119 ASN C . 51456 1 524 . 1 . 1 119 119 ASN CA C 13 53.579 0.050 . 1 . . . . . 119 ASN CA . 51456 1 525 . 1 . 1 119 119 ASN N N 15 122.643 0.050 . 1 . . . . . 119 ASN N . 51456 1 526 . 1 . 1 120 120 GLY H H 1 8.696 0.005 . 1 . . . . . 120 GLY H . 51456 1 527 . 1 . 1 120 120 GLY C C 13 172.664 0.050 . 1 . . . . . 120 GLY C . 51456 1 528 . 1 . 1 120 120 GLY CA C 13 44.310 0.050 . 1 . . . . . 120 GLY CA . 51456 1 529 . 1 . 1 120 120 GLY N N 15 104.645 0.050 . 1 . . . . . 120 GLY N . 51456 1 530 . 1 . 1 121 121 SER H H 1 7.886 0.005 . 1 . . . . . 121 SER H . 51456 1 531 . 1 . 1 121 121 SER CA C 13 54.676 0.050 . 1 . . . . . 121 SER CA . 51456 1 532 . 1 . 1 121 121 SER N N 15 115.091 0.050 . 1 . . . . . 121 SER N . 51456 1 533 . 1 . 1 122 122 PRO CA C 13 62.696 0.050 . 1 . . . . . 122 PRO CA . 51456 1 534 . 1 . 1 123 123 SER H H 1 9.810 0.005 . 1 . . . . . 123 SER H . 51456 1 535 . 1 . 1 123 123 SER CA C 13 58.102 0.050 . 1 . . . . . 123 SER CA . 51456 1 536 . 1 . 1 123 123 SER CB C 13 66.199 0.050 . 1 . . . . . 123 SER CB . 51456 1 537 . 1 . 1 123 123 SER N N 15 118.536 0.050 . 1 . . . . . 123 SER N . 51456 1 538 . 1 . 1 124 124 GLY H H 1 7.724 0.005 . 1 . . . . . 124 GLY H . 51456 1 539 . 1 . 1 124 124 GLY C C 13 170.052 0.050 . 1 . . . . . 124 GLY C . 51456 1 540 . 1 . 1 124 124 GLY CA C 13 45.022 0.050 . 1 . . . . . 124 GLY CA . 51456 1 541 . 1 . 1 124 124 GLY N N 15 104.777 0.050 . 1 . . . . . 124 GLY N . 51456 1 542 . 1 . 1 125 125 VAL H H 1 8.903 0.005 . 1 . . . . . 125 VAL H . 51456 1 543 . 1 . 1 125 125 VAL C C 13 174.393 0.050 . 1 . . . . . 125 VAL C . 51456 1 544 . 1 . 1 125 125 VAL CA C 13 57.795 0.050 . 1 . . . . . 125 VAL CA . 51456 1 545 . 1 . 1 125 125 VAL CB C 13 34.610 0.050 . 1 . . . . . 125 VAL CB . 51456 1 546 . 1 . 1 125 125 VAL N N 15 120.018 0.050 . 1 . . . . . 125 VAL N . 51456 1 547 . 1 . 1 126 126 TYR H H 1 8.073 0.005 . 1 . . . . . 126 TYR H . 51456 1 548 . 1 . 1 126 126 TYR C C 13 171.668 0.050 . 1 . . . . . 126 TYR C . 51456 1 549 . 1 . 1 126 126 TYR CA C 13 54.833 0.050 . 1 . . . . . 126 TYR CA . 51456 1 550 . 1 . 1 126 126 TYR CB C 13 38.146 0.050 . 1 . . . . . 126 TYR CB . 51456 1 551 . 1 . 1 126 126 TYR N N 15 120.418 0.050 . 1 . . . . . 126 TYR N . 51456 1 552 . 1 . 1 127 127 GLN H H 1 8.405 0.005 . 1 . . . . . 127 GLN H . 51456 1 553 . 1 . 1 127 127 GLN C C 13 175.353 0.050 . 1 . . . . . 127 GLN C . 51456 1 554 . 1 . 1 127 127 GLN CA C 13 53.653 0.050 . 1 . . . . . 127 GLN CA . 51456 1 555 . 1 . 1 127 127 GLN CB C 13 29.510 0.050 . 1 . . . . . 127 GLN CB . 51456 1 556 . 1 . 1 127 127 GLN N N 15 122.689 0.050 . 1 . . . . . 127 GLN N . 51456 1 557 . 1 . 1 128 128 CYS H H 1 8.715 0.005 . 1 . . . . . 128 CYS H . 51456 1 558 . 1 . 1 128 128 CYS HG H 1 0.630 0.005 . 1 . . . . . 128 CYS HG . 51456 1 559 . 1 . 1 128 128 CYS C C 13 170.837 0.050 . 1 . . . . . 128 CYS C . 51456 1 560 . 1 . 1 128 128 CYS CA C 13 56.267 0.050 . 1 . . . . . 128 CYS CA . 51456 1 561 . 1 . 1 128 128 CYS CB C 13 28.855 0.050 . 1 . . . . . 128 CYS CB . 51456 1 562 . 1 . 1 128 128 CYS N N 15 121.526 0.050 . 1 . . . . . 128 CYS N . 51456 1 563 . 1 . 1 129 129 ALA H H 1 7.004 0.005 . 1 . . . . . 129 ALA H . 51456 1 564 . 1 . 1 129 129 ALA C C 13 176.690 0.050 . 1 . . . . . 129 ALA C . 51456 1 565 . 1 . 1 129 129 ALA CA C 13 48.879 0.050 . 1 . . . . . 129 ALA CA . 51456 1 566 . 1 . 1 129 129 ALA CB C 13 19.304 0.050 . 1 . . . . . 129 ALA CB . 51456 1 567 . 1 . 1 129 129 ALA N N 15 117.202 0.050 . 1 . . . . . 129 ALA N . 51456 1 568 . 1 . 1 130 130 MET H H 1 8.322 0.005 . 1 . . . . . 130 MET H . 51456 1 569 . 1 . 1 130 130 MET C C 13 174.956 0.050 . 1 . . . . . 130 MET C . 51456 1 570 . 1 . 1 130 130 MET CA C 13 53.424 0.050 . 1 . . . . . 130 MET CA . 51456 1 571 . 1 . 1 130 130 MET CB C 13 28.468 0.050 . 1 . . . . . 130 MET CB . 51456 1 572 . 1 . 1 130 130 MET N N 15 120.209 0.050 . 1 . . . . . 130 MET N . 51456 1 573 . 1 . 1 131 131 ARG H H 1 9.051 0.005 . 1 . . . . . 131 ARG H . 51456 1 574 . 1 . 1 131 131 ARG CA C 13 52.482 0.050 . 1 . . . . . 131 ARG CA . 51456 1 575 . 1 . 1 131 131 ARG CB C 13 24.887 0.050 . 1 . . . . . 131 ARG CB . 51456 1 576 . 1 . 1 131 131 ARG N N 15 129.184 0.050 . 1 . . . . . 131 ARG N . 51456 1 577 . 1 . 1 132 132 PRO C C 13 175.913 0.050 . 1 . . . . . 132 PRO C . 51456 1 578 . 1 . 1 132 132 PRO CA C 13 64.412 0.050 . 1 . . . . . 132 PRO CA . 51456 1 579 . 1 . 1 132 132 PRO CB C 13 31.427 0.050 . 1 . . . . . 132 PRO CB . 51456 1 580 . 1 . 1 133 133 ASN H H 1 7.025 0.005 . 1 . . . . . 133 ASN H . 51456 1 581 . 1 . 1 133 133 ASN C C 13 175.335 0.050 . 1 . . . . . 133 ASN C . 51456 1 582 . 1 . 1 133 133 ASN CA C 13 50.939 0.050 . 1 . . . . . 133 ASN CA . 51456 1 583 . 1 . 1 133 133 ASN CB C 13 35.631 0.050 . 1 . . . . . 133 ASN CB . 51456 1 584 . 1 . 1 133 133 ASN N N 15 111.378 0.050 . 1 . . . . . 133 ASN N . 51456 1 585 . 1 . 1 134 134 PHE H H 1 8.425 0.005 . 1 . . . . . 134 PHE H . 51456 1 586 . 1 . 1 134 134 PHE C C 13 174.710 0.050 . 1 . . . . . 134 PHE C . 51456 1 587 . 1 . 1 134 134 PHE CA C 13 61.076 0.050 . 1 . . . . . 134 PHE CA . 51456 1 588 . 1 . 1 134 134 PHE CB C 13 33.700 0.050 . 1 . . . . . 134 PHE CB . 51456 1 589 . 1 . 1 134 134 PHE N N 15 110.924 0.050 . 1 . . . . . 134 PHE N . 51456 1 590 . 1 . 1 135 135 THR H H 1 7.044 0.005 . 1 . . . . . 135 THR H . 51456 1 591 . 1 . 1 135 135 THR C C 13 172.855 0.050 . 1 . . . . . 135 THR C . 51456 1 592 . 1 . 1 135 135 THR CA C 13 59.050 0.050 . 1 . . . . . 135 THR CA . 51456 1 593 . 1 . 1 135 135 THR CB C 13 71.949 0.050 . 1 . . . . . 135 THR CB . 51456 1 594 . 1 . 1 135 135 THR N N 15 104.354 0.050 . 1 . . . . . 135 THR N . 51456 1 595 . 1 . 1 136 136 ILE H H 1 8.886 0.005 . 1 . . . . . 136 ILE H . 51456 1 596 . 1 . 1 136 136 ILE CA C 13 58.670 0.050 . 1 . . . . . 136 ILE CA . 51456 1 597 . 1 . 1 136 136 ILE CB C 13 39.771 0.050 . 1 . . . . . 136 ILE CB . 51456 1 598 . 1 . 1 136 136 ILE N N 15 110.571 0.050 . 1 . . . . . 136 ILE N . 51456 1 599 . 1 . 1 137 137 LYS H H 1 9.289 0.005 . 1 . . . . . 137 LYS H . 51456 1 600 . 1 . 1 137 137 LYS C C 13 176.660 0.050 . 1 . . . . . 137 LYS C . 51456 1 601 . 1 . 1 137 137 LYS CA C 13 53.848 0.050 . 1 . . . . . 137 LYS CA . 51456 1 602 . 1 . 1 137 137 LYS CB C 13 29.131 0.050 . 1 . . . . . 137 LYS CB . 51456 1 603 . 1 . 1 137 137 LYS N N 15 125.635 0.050 . 1 . . . . . 137 LYS N . 51456 1 604 . 1 . 1 138 138 GLY H H 1 9.278 0.005 . 1 . . . . . 138 GLY H . 51456 1 605 . 1 . 1 138 138 GLY CA C 13 42.741 0.050 . 1 . . . . . 138 GLY CA . 51456 1 606 . 1 . 1 138 138 GLY N N 15 113.518 0.050 . 1 . . . . . 138 GLY N . 51456 1 607 . 1 . 1 139 139 SER H H 1 6.161 0.005 . 1 . . . . . 139 SER H . 51456 1 608 . 1 . 1 139 139 SER C C 13 173.668 0.050 . 1 . . . . . 139 SER C . 51456 1 609 . 1 . 1 139 139 SER CA C 13 55.436 0.050 . 1 . . . . . 139 SER CA . 51456 1 610 . 1 . 1 139 139 SER N N 15 112.188 0.050 . 1 . . . . . 139 SER N . 51456 1 611 . 1 . 1 140 140 PHE H H 1 7.775 0.005 . 1 . . . . . 140 PHE H . 51456 1 612 . 1 . 1 140 140 PHE C C 13 174.189 0.050 . 1 . . . . . 140 PHE C . 51456 1 613 . 1 . 1 140 140 PHE CA C 13 56.041 0.050 . 1 . . . . . 140 PHE CA . 51456 1 614 . 1 . 1 140 140 PHE CB C 13 42.508 0.050 . 1 . . . . . 140 PHE CB . 51456 1 615 . 1 . 1 140 140 PHE N N 15 127.334 0.050 . 1 . . . . . 140 PHE N . 51456 1 616 . 1 . 1 141 141 LEU H H 1 8.447 0.005 . 1 . . . . . 141 LEU H . 51456 1 617 . 1 . 1 141 141 LEU C C 13 179.400 0.050 . 1 . . . . . 141 LEU C . 51456 1 618 . 1 . 1 141 141 LEU CA C 13 51.625 0.050 . 1 . . . . . 141 LEU CA . 51456 1 619 . 1 . 1 141 141 LEU CB C 13 36.410 0.050 . 1 . . . . . 141 LEU CB . 51456 1 620 . 1 . 1 141 141 LEU N N 15 120.574 0.050 . 1 . . . . . 141 LEU N . 51456 1 621 . 1 . 1 142 142 ASN H H 1 8.946 0.005 . 1 . . . . . 142 ASN H . 51456 1 622 . 1 . 1 142 142 ASN C C 13 175.283 0.050 . 1 . . . . . 142 ASN C . 51456 1 623 . 1 . 1 142 142 ASN CA C 13 56.612 0.050 . 1 . . . . . 142 ASN CA . 51456 1 624 . 1 . 1 142 142 ASN CB C 13 36.227 0.050 . 1 . . . . . 142 ASN CB . 51456 1 625 . 1 . 1 142 142 ASN N N 15 122.450 0.050 . 1 . . . . . 142 ASN N . 51456 1 626 . 1 . 1 143 143 GLY H H 1 7.752 0.005 . 1 . . . . . 143 GLY H . 51456 1 627 . 1 . 1 143 143 GLY CA C 13 44.602 0.050 . 1 . . . . . 143 GLY CA . 51456 1 628 . 1 . 1 143 143 GLY N N 15 111.151 0.050 . 1 . . . . . 143 GLY N . 51456 1 629 . 1 . 1 144 144 SER H H 1 8.346 0.005 . 1 . . . . . 144 SER H . 51456 1 630 . 1 . 1 144 144 SER C C 13 177.763 0.050 . 1 . . . . . 144 SER C . 51456 1 631 . 1 . 1 144 144 SER N N 15 113.326 0.050 . 1 . . . . . 144 SER N . 51456 1 632 . 1 . 1 145 145 ALA H H 1 8.029 0.005 . 1 . . . . . 145 ALA H . 51456 1 633 . 1 . 1 145 145 ALA C C 13 176.826 0.050 . 1 . . . . . 145 ALA C . 51456 1 634 . 1 . 1 145 145 ALA CA C 13 53.225 0.050 . 1 . . . . . 145 ALA CA . 51456 1 635 . 1 . 1 145 145 ALA N N 15 127.497 0.050 . 1 . . . . . 145 ALA N . 51456 1 636 . 1 . 1 146 146 GLY H H 1 9.553 0.005 . 1 . . . . . 146 GLY H . 51456 1 637 . 1 . 1 146 146 GLY C C 13 170.882 0.050 . 1 . . . . . 146 GLY C . 51456 1 638 . 1 . 1 146 146 GLY CA C 13 44.149 0.050 . 1 . . . . . 146 GLY CA . 51456 1 639 . 1 . 1 146 146 GLY N N 15 114.509 0.050 . 1 . . . . . 146 GLY N . 51456 1 640 . 1 . 1 147 147 SER H H 1 7.844 0.005 . 1 . . . . . 147 SER H . 51456 1 641 . 1 . 1 147 147 SER CA C 13 61.519 0.050 . 1 . . . . . 147 SER CA . 51456 1 642 . 1 . 1 147 147 SER CB C 13 61.388 0.050 . 1 . . . . . 147 SER CB . 51456 1 643 . 1 . 1 147 147 SER N N 15 113.205 0.050 . 1 . . . . . 147 SER N . 51456 1 644 . 1 . 1 148 148 VAL CA C 13 58.570 0.050 . 1 . . . . . 148 VAL CA . 51456 1 645 . 1 . 1 149 149 GLY H H 1 9.576 0.005 . 1 . . . . . 149 GLY H . 51456 1 646 . 1 . 1 149 149 GLY C C 13 174.661 0.050 . 1 . . . . . 149 GLY C . 51456 1 647 . 1 . 1 149 149 GLY CA C 13 43.299 0.050 . 1 . . . . . 149 GLY CA . 51456 1 648 . 1 . 1 149 149 GLY N N 15 106.694 0.050 . 1 . . . . . 149 GLY N . 51456 1 649 . 1 . 1 150 150 PHE H H 1 9.798 0.005 . 1 . . . . . 150 PHE H . 51456 1 650 . 1 . 1 150 150 PHE C C 13 171.907 0.050 . 1 . . . . . 150 PHE C . 51456 1 651 . 1 . 1 150 150 PHE CA C 13 55.372 0.050 . 1 . . . . . 150 PHE CA . 51456 1 652 . 1 . 1 150 150 PHE CB C 13 41.015 0.050 . 1 . . . . . 150 PHE CB . 51456 1 653 . 1 . 1 150 150 PHE N N 15 121.038 0.050 . 1 . . . . . 150 PHE N . 51456 1 654 . 1 . 1 151 151 ASN H H 1 8.417 0.005 . 1 . . . . . 151 ASN H . 51456 1 655 . 1 . 1 151 151 ASN CA C 13 51.512 0.050 . 1 . . . . . 151 ASN CA . 51456 1 656 . 1 . 1 151 151 ASN CB C 13 42.290 0.050 . 1 . . . . . 151 ASN CB . 51456 1 657 . 1 . 1 151 151 ASN N N 15 116.636 0.050 . 1 . . . . . 151 ASN N . 51456 1 658 . 1 . 1 152 152 ILE C C 13 173.836 0.050 . 1 . . . . . 152 ILE C . 51456 1 659 . 1 . 1 152 152 ILE CA C 13 59.390 0.050 . 1 . . . . . 152 ILE CA . 51456 1 660 . 1 . 1 152 152 ILE CB C 13 36.626 0.050 . 1 . . . . . 152 ILE CB . 51456 1 661 . 1 . 1 153 153 ASP H H 1 8.317 0.005 . 1 . . . . . 153 ASP H . 51456 1 662 . 1 . 1 153 153 ASP C C 13 175.899 0.050 . 1 . . . . . 153 ASP C . 51456 1 663 . 1 . 1 153 153 ASP CA C 13 52.502 0.050 . 1 . . . . . 153 ASP CA . 51456 1 664 . 1 . 1 153 153 ASP CB C 13 41.106 0.050 . 1 . . . . . 153 ASP CB . 51456 1 665 . 1 . 1 153 153 ASP N N 15 128.013 0.050 . 1 . . . . . 153 ASP N . 51456 1 666 . 1 . 1 154 154 TYR H H 1 8.829 0.005 . 1 . . . . . 154 TYR H . 51456 1 667 . 1 . 1 154 154 TYR CA C 13 60.536 0.050 . 1 . . . . . 154 TYR CA . 51456 1 668 . 1 . 1 154 154 TYR CB C 13 34.649 0.050 . 1 . . . . . 154 TYR CB . 51456 1 669 . 1 . 1 154 154 TYR N N 15 123.381 0.050 . 1 . . . . . 154 TYR N . 51456 1 670 . 1 . 1 155 155 ASP C C 13 174.712 0.050 . 1 . . . . . 155 ASP C . 51456 1 671 . 1 . 1 155 155 ASP CA C 13 52.557 0.050 . 1 . . . . . 155 ASP CA . 51456 1 672 . 1 . 1 156 156 CYS H H 1 7.949 0.005 . 1 . . . . . 156 CYS H . 51456 1 673 . 1 . 1 156 156 CYS C C 13 173.994 0.050 . 1 . . . . . 156 CYS C . 51456 1 674 . 1 . 1 156 156 CYS CA C 13 56.483 0.050 . 1 . . . . . 156 CYS CA . 51456 1 675 . 1 . 1 156 156 CYS CB C 13 27.660 0.050 . 1 . . . . . 156 CYS CB . 51456 1 676 . 1 . 1 156 156 CYS N N 15 119.556 0.050 . 1 . . . . . 156 CYS N . 51456 1 677 . 1 . 1 157 157 VAL H H 1 8.973 0.005 . 1 . . . . . 157 VAL H . 51456 1 678 . 1 . 1 157 157 VAL C C 13 174.369 0.050 . 1 . . . . . 157 VAL C . 51456 1 679 . 1 . 1 157 157 VAL CA C 13 61.306 0.050 . 1 . . . . . 157 VAL CA . 51456 1 680 . 1 . 1 157 157 VAL CB C 13 30.393 0.050 . 1 . . . . . 157 VAL CB . 51456 1 681 . 1 . 1 157 157 VAL N N 15 130.507 0.050 . 1 . . . . . 157 VAL N . 51456 1 682 . 1 . 1 158 158 SER H H 1 8.785 0.005 . 1 . . . . . 158 SER H . 51456 1 683 . 1 . 1 158 158 SER C C 13 175.323 0.050 . 1 . . . . . 158 SER C . 51456 1 684 . 1 . 1 158 158 SER CA C 13 55.208 0.050 . 1 . . . . . 158 SER CA . 51456 1 685 . 1 . 1 158 158 SER CB C 13 61.859 0.050 . 1 . . . . . 158 SER CB . 51456 1 686 . 1 . 1 158 158 SER N N 15 124.217 0.050 . 1 . . . . . 158 SER N . 51456 1 687 . 1 . 1 159 159 PHE H H 1 9.193 0.005 . 1 . . . . . 159 PHE H . 51456 1 688 . 1 . 1 159 159 PHE C C 13 175.807 0.050 . 1 . . . . . 159 PHE C . 51456 1 689 . 1 . 1 159 159 PHE CA C 13 58.314 0.050 . 1 . . . . . 159 PHE CA . 51456 1 690 . 1 . 1 159 159 PHE CB C 13 39.014 0.050 . 1 . . . . . 159 PHE CB . 51456 1 691 . 1 . 1 159 159 PHE N N 15 125.617 0.050 . 1 . . . . . 159 PHE N . 51456 1 692 . 1 . 1 160 160 CYS H H 1 8.726 0.005 . 1 . . . . . 160 CYS H . 51456 1 693 . 1 . 1 160 160 CYS HG H 1 0.186 0.005 . 1 . . . . . 160 CYS HG . 51456 1 694 . 1 . 1 160 160 CYS C C 13 172.922 0.050 . 1 . . . . . 160 CYS C . 51456 1 695 . 1 . 1 160 160 CYS CA C 13 54.547 0.050 . 1 . . . . . 160 CYS CA . 51456 1 696 . 1 . 1 160 160 CYS N N 15 117.598 0.050 . 1 . . . . . 160 CYS N . 51456 1 697 . 1 . 1 161 161 TYR H H 1 7.500 0.005 . 1 . . . . . 161 TYR H . 51456 1 698 . 1 . 1 161 161 TYR C C 13 171.915 0.050 . 1 . . . . . 161 TYR C . 51456 1 699 . 1 . 1 161 161 TYR CA C 13 56.779 0.050 . 1 . . . . . 161 TYR CA . 51456 1 700 . 1 . 1 161 161 TYR CB C 13 42.095 0.050 . 1 . . . . . 161 TYR CB . 51456 1 701 . 1 . 1 161 161 TYR N N 15 125.298 0.050 . 1 . . . . . 161 TYR N . 51456 1 702 . 1 . 1 162 162 MET H H 1 8.797 0.005 . 1 . . . . . 162 MET H . 51456 1 703 . 1 . 1 162 162 MET C C 13 173.941 0.050 . 1 . . . . . 162 MET C . 51456 1 704 . 1 . 1 162 162 MET CA C 13 53.311 0.050 . 1 . . . . . 162 MET CA . 51456 1 705 . 1 . 1 162 162 MET CB C 13 34.427 0.050 . 1 . . . . . 162 MET CB . 51456 1 706 . 1 . 1 162 162 MET N N 15 128.126 0.050 . 1 . . . . . 162 MET N . 51456 1 707 . 1 . 1 163 163 HIS H H 1 9.195 0.005 . 1 . . . . . 163 HIS H . 51456 1 708 . 1 . 1 163 163 HIS C C 13 173.116 0.050 . 1 . . . . . 163 HIS C . 51456 1 709 . 1 . 1 163 163 HIS CA C 13 57.873 0.050 . 1 . . . . . 163 HIS CA . 51456 1 710 . 1 . 1 163 163 HIS CB C 13 31.867 0.050 . 1 . . . . . 163 HIS CB . 51456 1 711 . 1 . 1 163 163 HIS N N 15 126.615 0.050 . 1 . . . . . 163 HIS N . 51456 1 712 . 1 . 1 164 164 HIS H H 1 7.332 0.005 . 1 . . . . . 164 HIS H . 51456 1 713 . 1 . 1 164 164 HIS CA C 13 58.272 0.050 . 1 . . . . . 164 HIS CA . 51456 1 714 . 1 . 1 164 164 HIS N N 15 121.831 0.050 . 1 . . . . . 164 HIS N . 51456 1 715 . 1 . 1 165 165 MET H H 1 8.390 0.005 . 1 . . . . . 165 MET H . 51456 1 716 . 1 . 1 165 165 MET C C 13 172.009 0.050 . 1 . . . . . 165 MET C . 51456 1 717 . 1 . 1 165 165 MET CA C 13 54.533 0.050 . 1 . . . . . 165 MET CA . 51456 1 718 . 1 . 1 165 165 MET CB C 13 31.739 0.050 . 1 . . . . . 165 MET CB . 51456 1 719 . 1 . 1 165 165 MET N N 15 115.147 0.050 . 1 . . . . . 165 MET N . 51456 1 720 . 1 . 1 166 166 GLU H H 1 9.164 0.005 . 1 . . . . . 166 GLU H . 51456 1 721 . 1 . 1 166 166 GLU C C 13 175.868 0.050 . 1 . . . . . 166 GLU C . 51456 1 722 . 1 . 1 166 166 GLU CA C 13 53.949 0.050 . 1 . . . . . 166 GLU CA . 51456 1 723 . 1 . 1 166 166 GLU CB C 13 31.938 0.050 . 1 . . . . . 166 GLU CB . 51456 1 724 . 1 . 1 166 166 GLU N N 15 122.824 0.050 . 1 . . . . . 166 GLU N . 51456 1 725 . 1 . 1 167 167 LEU H H 1 9.118 0.005 . 1 . . . . . 167 LEU H . 51456 1 726 . 1 . 1 167 167 LEU CA C 13 52.381 0.050 . 1 . . . . . 167 LEU CA . 51456 1 727 . 1 . 1 167 167 LEU CB C 13 38.630 0.050 . 1 . . . . . 167 LEU CB . 51456 1 728 . 1 . 1 167 167 LEU N N 15 127.559 0.050 . 1 . . . . . 167 LEU N . 51456 1 729 . 1 . 1 168 168 PRO CB C 13 28.504 0.050 . 1 . . . . . 168 PRO CB . 51456 1 730 . 1 . 1 169 169 THR H H 1 8.548 0.005 . 1 . . . . . 169 THR H . 51456 1 731 . 1 . 1 169 169 THR C C 13 175.313 0.050 . 1 . . . . . 169 THR C . 51456 1 732 . 1 . 1 169 169 THR CA C 13 61.185 0.050 . 1 . . . . . 169 THR CA . 51456 1 733 . 1 . 1 169 169 THR CB C 13 68.594 0.050 . 1 . . . . . 169 THR CB . 51456 1 734 . 1 . 1 169 169 THR N N 15 123.834 0.050 . 1 . . . . . 169 THR N . 51456 1 735 . 1 . 1 170 170 GLY H H 1 8.513 0.005 . 1 . . . . . 170 GLY H . 51456 1 736 . 1 . 1 170 170 GLY CA C 13 45.027 0.050 . 1 . . . . . 170 GLY CA . 51456 1 737 . 1 . 1 170 170 GLY N N 15 110.502 0.050 . 1 . . . . . 170 GLY N . 51456 1 738 . 1 . 1 171 171 VAL H H 1 6.181 0.005 . 1 . . . . . 171 VAL H . 51456 1 739 . 1 . 1 171 171 VAL C C 13 174.063 0.050 . 1 . . . . . 171 VAL C . 51456 1 740 . 1 . 1 171 171 VAL CA C 13 58.166 0.050 . 1 . . . . . 171 VAL CA . 51456 1 741 . 1 . 1 171 171 VAL CB C 13 31.061 0.050 . 1 . . . . . 171 VAL CB . 51456 1 742 . 1 . 1 171 171 VAL N N 15 108.558 0.050 . 1 . . . . . 171 VAL N . 51456 1 743 . 1 . 1 172 172 HIS H H 1 9.133 0.005 . 1 . . . . . 172 HIS H . 51456 1 744 . 1 . 1 172 172 HIS C C 13 172.979 0.050 . 1 . . . . . 172 HIS C . 51456 1 745 . 1 . 1 172 172 HIS CA C 13 59.825 0.050 . 1 . . . . . 172 HIS CA . 51456 1 746 . 1 . 1 172 172 HIS CB C 13 33.637 0.050 . 1 . . . . . 172 HIS CB . 51456 1 747 . 1 . 1 172 172 HIS N N 15 120.412 0.050 . 1 . . . . . 172 HIS N . 51456 1 748 . 1 . 1 173 173 ALA H H 1 8.898 0.005 . 1 . . . . . 173 ALA H . 51456 1 749 . 1 . 1 173 173 ALA CA C 13 49.343 0.050 . 1 . . . . . 173 ALA CA . 51456 1 750 . 1 . 1 173 173 ALA N N 15 120.709 0.050 . 1 . . . . . 173 ALA N . 51456 1 751 . 1 . 1 174 174 GLY H H 1 9.547 0.005 . 1 . . . . . 174 GLY H . 51456 1 752 . 1 . 1 174 174 GLY C C 13 171.064 0.050 . 1 . . . . . 174 GLY C . 51456 1 753 . 1 . 1 174 174 GLY CA C 13 44.824 0.050 . 1 . . . . . 174 GLY CA . 51456 1 754 . 1 . 1 174 174 GLY N N 15 108.683 0.050 . 1 . . . . . 174 GLY N . 51456 1 755 . 1 . 1 175 175 THR H H 1 7.865 0.005 . 1 . . . . . 175 THR H . 51456 1 756 . 1 . 1 175 175 THR C C 13 174.811 0.050 . 1 . . . . . 175 THR C . 51456 1 757 . 1 . 1 175 175 THR CA C 13 57.670 0.050 . 1 . . . . . 175 THR CA . 51456 1 758 . 1 . 1 175 175 THR CB C 13 72.566 0.050 . 1 . . . . . 175 THR CB . 51456 1 759 . 1 . 1 175 175 THR N N 15 105.436 0.050 . 1 . . . . . 175 THR N . 51456 1 760 . 1 . 1 176 176 ASP H H 1 7.319 0.005 . 1 . . . . . 176 ASP H . 51456 1 761 . 1 . 1 176 176 ASP CA C 13 52.611 0.050 . 1 . . . . . 176 ASP CA . 51456 1 762 . 1 . 1 176 176 ASP CB C 13 39.366 0.050 . 1 . . . . . 176 ASP CB . 51456 1 763 . 1 . 1 176 176 ASP N N 15 117.255 0.050 . 1 . . . . . 176 ASP N . 51456 1 764 . 1 . 1 177 177 LEU H H 1 9.124 0.005 . 1 . . . . . 177 LEU H . 51456 1 765 . 1 . 1 177 177 LEU CA C 13 52.130 0.050 . 1 . . . . . 177 LEU CA . 51456 1 766 . 1 . 1 177 177 LEU CB C 13 34.094 0.050 . 1 . . . . . 177 LEU CB . 51456 1 767 . 1 . 1 177 177 LEU N N 15 124.630 0.050 . 1 . . . . . 177 LEU N . 51456 1 768 . 1 . 1 178 178 GLU H H 1 7.342 0.005 . 1 . . . . . 178 GLU H . 51456 1 769 . 1 . 1 178 178 GLU CA C 13 54.808 0.050 . 1 . . . . . 178 GLU CA . 51456 1 770 . 1 . 1 178 178 GLU CB C 13 28.052 0.050 . 1 . . . . . 178 GLU CB . 51456 1 771 . 1 . 1 178 178 GLU N N 15 114.066 0.050 . 1 . . . . . 178 GLU N . 51456 1 772 . 1 . 1 179 179 GLY H H 1 7.471 0.005 . 1 . . . . . 179 GLY H . 51456 1 773 . 1 . 1 179 179 GLY C C 13 173.689 0.050 . 1 . . . . . 179 GLY C . 51456 1 774 . 1 . 1 179 179 GLY CA C 13 45.192 0.050 . 1 . . . . . 179 GLY CA . 51456 1 775 . 1 . 1 179 179 GLY N N 15 104.355 0.050 . 1 . . . . . 179 GLY N . 51456 1 776 . 1 . 1 180 180 ASN H H 1 8.389 0.005 . 1 . . . . . 180 ASN H . 51456 1 777 . 1 . 1 180 180 ASN C C 13 176.522 0.050 . 1 . . . . . 180 ASN C . 51456 1 778 . 1 . 1 180 180 ASN CA C 13 51.439 0.050 . 1 . . . . . 180 ASN CA . 51456 1 779 . 1 . 1 180 180 ASN CB C 13 37.595 0.050 . 1 . . . . . 180 ASN CB . 51456 1 780 . 1 . 1 180 180 ASN N N 15 120.242 0.050 . 1 . . . . . 180 ASN N . 51456 1 781 . 1 . 1 181 181 PHE H H 1 9.734 0.005 . 1 . . . . . 181 PHE H . 51456 1 782 . 1 . 1 181 181 PHE C C 13 178.860 0.050 . 1 . . . . . 181 PHE C . 51456 1 783 . 1 . 1 181 181 PHE CA C 13 60.332 0.050 . 1 . . . . . 181 PHE CA . 51456 1 784 . 1 . 1 181 181 PHE CB C 13 38.768 0.050 . 1 . . . . . 181 PHE CB . 51456 1 785 . 1 . 1 181 181 PHE N N 15 127.002 0.050 . 1 . . . . . 181 PHE N . 51456 1 786 . 1 . 1 182 182 TYR H H 1 8.716 0.005 . 1 . . . . . 182 TYR H . 51456 1 787 . 1 . 1 182 182 TYR C C 13 175.308 0.050 . 1 . . . . . 182 TYR C . 51456 1 788 . 1 . 1 182 182 TYR CA C 13 59.089 0.050 . 1 . . . . . 182 TYR CA . 51456 1 789 . 1 . 1 182 182 TYR CB C 13 36.757 0.050 . 1 . . . . . 182 TYR CB . 51456 1 790 . 1 . 1 182 182 TYR N N 15 123.221 0.050 . 1 . . . . . 182 TYR N . 51456 1 791 . 1 . 1 183 183 GLY H H 1 8.021 0.005 . 1 . . . . . 183 GLY H . 51456 1 792 . 1 . 1 183 183 GLY CA C 13 43.628 0.050 . 1 . . . . . 183 GLY CA . 51456 1 793 . 1 . 1 183 183 GLY N N 15 111.367 0.050 . 1 . . . . . 183 GLY N . 51456 1 794 . 1 . 1 184 184 PRO C C 13 175.204 0.050 . 1 . . . . . 184 PRO C . 51456 1 795 . 1 . 1 184 184 PRO CA C 13 61.878 0.050 . 1 . . . . . 184 PRO CA . 51456 1 796 . 1 . 1 184 184 PRO CB C 13 27.500 0.050 . 1 . . . . . 184 PRO CB . 51456 1 797 . 1 . 1 185 185 PHE H H 1 6.758 0.005 . 1 . . . . . 185 PHE H . 51456 1 798 . 1 . 1 185 185 PHE C C 13 172.847 0.050 . 1 . . . . . 185 PHE C . 51456 1 799 . 1 . 1 185 185 PHE CA C 13 55.453 0.050 . 1 . . . . . 185 PHE CA . 51456 1 800 . 1 . 1 185 185 PHE CB C 13 39.861 0.050 . 1 . . . . . 185 PHE CB . 51456 1 801 . 1 . 1 185 185 PHE N N 15 121.177 0.050 . 1 . . . . . 185 PHE N . 51456 1 802 . 1 . 1 186 186 VAL H H 1 8.280 0.005 . 1 . . . . . 186 VAL H . 51456 1 803 . 1 . 1 186 186 VAL C C 13 174.961 0.050 . 1 . . . . . 186 VAL C . 51456 1 804 . 1 . 1 186 186 VAL CA C 13 57.881 0.050 . 1 . . . . . 186 VAL CA . 51456 1 805 . 1 . 1 186 186 VAL CB C 13 33.668 0.050 . 1 . . . . . 186 VAL CB . 51456 1 806 . 1 . 1 186 186 VAL N N 15 111.180 0.050 . 1 . . . . . 186 VAL N . 51456 1 807 . 1 . 1 187 187 ASP H H 1 9.151 0.005 . 1 . . . . . 187 ASP H . 51456 1 808 . 1 . 1 187 187 ASP C C 13 173.670 0.050 . 1 . . . . . 187 ASP C . 51456 1 809 . 1 . 1 187 187 ASP CA C 13 51.595 0.050 . 1 . . . . . 187 ASP CA . 51456 1 810 . 1 . 1 187 187 ASP CB C 13 33.715 0.050 . 1 . . . . . 187 ASP CB . 51456 1 811 . 1 . 1 187 187 ASP N N 15 120.539 0.050 . 1 . . . . . 187 ASP N . 51456 1 812 . 1 . 1 188 188 ARG H H 1 7.957 0.005 . 1 . . . . . 188 ARG H . 51456 1 813 . 1 . 1 188 188 ARG C C 13 174.854 0.050 . 1 . . . . . 188 ARG C . 51456 1 814 . 1 . 1 188 188 ARG CA C 13 53.879 0.050 . 1 . . . . . 188 ARG CA . 51456 1 815 . 1 . 1 188 188 ARG CB C 13 31.349 0.050 . 1 . . . . . 188 ARG CB . 51456 1 816 . 1 . 1 188 188 ARG N N 15 118.834 0.050 . 1 . . . . . 188 ARG N . 51456 1 817 . 1 . 1 189 189 GLN H H 1 8.506 0.005 . 1 . . . . . 189 GLN H . 51456 1 818 . 1 . 1 189 189 GLN C C 13 174.424 0.050 . 1 . . . . . 189 GLN C . 51456 1 819 . 1 . 1 189 189 GLN CA C 13 55.278 0.050 . 1 . . . . . 189 GLN CA . 51456 1 820 . 1 . 1 189 189 GLN CB C 13 24.493 0.050 . 1 . . . . . 189 GLN CB . 51456 1 821 . 1 . 1 189 189 GLN N N 15 121.262 0.050 . 1 . . . . . 189 GLN N . 51456 1 822 . 1 . 1 190 190 THR H H 1 7.605 0.005 . 1 . . . . . 190 THR H . 51456 1 823 . 1 . 1 190 190 THR C C 13 175.566 0.050 . 1 . . . . . 190 THR C . 51456 1 824 . 1 . 1 190 190 THR CA C 13 58.180 0.050 . 1 . . . . . 190 THR CA . 51456 1 825 . 1 . 1 190 190 THR CB C 13 70.155 0.050 . 1 . . . . . 190 THR CB . 51456 1 826 . 1 . 1 190 190 THR N N 15 112.303 0.050 . 1 . . . . . 190 THR N . 51456 1 827 . 1 . 1 191 191 ALA H H 1 8.534 0.005 . 1 . . . . . 191 ALA H . 51456 1 828 . 1 . 1 191 191 ALA C C 13 176.577 0.050 . 1 . . . . . 191 ALA C . 51456 1 829 . 1 . 1 191 191 ALA CA C 13 52.700 0.050 . 1 . . . . . 191 ALA CA . 51456 1 830 . 1 . 1 191 191 ALA N N 15 125.717 0.050 . 1 . . . . . 191 ALA N . 51456 1 831 . 1 . 1 192 192 GLN H H 1 7.329 0.005 . 1 . . . . . 192 GLN H . 51456 1 832 . 1 . 1 192 192 GLN C C 13 173.465 0.050 . 1 . . . . . 192 GLN C . 51456 1 833 . 1 . 1 192 192 GLN CA C 13 54.578 0.050 . 1 . . . . . 192 GLN CA . 51456 1 834 . 1 . 1 192 192 GLN CB C 13 33.185 0.050 . 1 . . . . . 192 GLN CB . 51456 1 835 . 1 . 1 192 192 GLN N N 15 124.507 0.050 . 1 . . . . . 192 GLN N . 51456 1 836 . 1 . 1 193 193 ALA H H 1 8.483 0.005 . 1 . . . . . 193 ALA H . 51456 1 837 . 1 . 1 193 193 ALA C C 13 176.474 0.050 . 1 . . . . . 193 ALA C . 51456 1 838 . 1 . 1 193 193 ALA CA C 13 50.153 0.050 . 1 . . . . . 193 ALA CA . 51456 1 839 . 1 . 1 193 193 ALA CB C 13 19.983 0.050 . 1 . . . . . 193 ALA CB . 51456 1 840 . 1 . 1 193 193 ALA N N 15 122.852 0.050 . 1 . . . . . 193 ALA N . 51456 1 841 . 1 . 1 194 194 ALA H H 1 8.669 0.005 . 1 . . . . . 194 ALA H . 51456 1 842 . 1 . 1 194 194 ALA C C 13 178.440 0.050 . 1 . . . . . 194 ALA C . 51456 1 843 . 1 . 1 194 194 ALA CA C 13 50.421 0.050 . 1 . . . . . 194 ALA CA . 51456 1 844 . 1 . 1 194 194 ALA CB C 13 19.447 0.050 . 1 . . . . . 194 ALA CB . 51456 1 845 . 1 . 1 194 194 ALA N N 15 124.533 0.050 . 1 . . . . . 194 ALA N . 51456 1 846 . 1 . 1 195 195 GLY H H 1 9.292 0.005 . 1 . . . . . 195 GLY H . 51456 1 847 . 1 . 1 195 195 GLY C C 13 173.886 0.050 . 1 . . . . . 195 GLY C . 51456 1 848 . 1 . 1 195 195 GLY CA C 13 43.031 0.050 . 1 . . . . . 195 GLY CA . 51456 1 849 . 1 . 1 195 195 GLY N N 15 108.328 0.050 . 1 . . . . . 195 GLY N . 51456 1 850 . 1 . 1 196 196 THR H H 1 8.389 0.005 . 1 . . . . . 196 THR H . 51456 1 851 . 1 . 1 196 196 THR C C 13 174.286 0.050 . 1 . . . . . 196 THR C . 51456 1 852 . 1 . 1 196 196 THR CA C 13 63.385 0.050 . 1 . . . . . 196 THR CA . 51456 1 853 . 1 . 1 196 196 THR CB C 13 68.113 0.050 . 1 . . . . . 196 THR CB . 51456 1 854 . 1 . 1 196 196 THR N N 15 117.111 0.050 . 1 . . . . . 196 THR N . 51456 1 855 . 1 . 1 197 197 ASP H H 1 8.812 0.005 . 1 . . . . . 197 ASP H . 51456 1 856 . 1 . 1 197 197 ASP CA C 13 52.426 0.050 . 1 . . . . . 197 ASP CA . 51456 1 857 . 1 . 1 197 197 ASP CB C 13 40.788 0.050 . 1 . . . . . 197 ASP CB . 51456 1 858 . 1 . 1 197 197 ASP N N 15 128.569 0.050 . 1 . . . . . 197 ASP N . 51456 1 859 . 1 . 1 198 198 THR H H 1 7.569 0.005 . 1 . . . . . 198 THR H . 51456 1 860 . 1 . 1 198 198 THR C C 13 173.051 0.050 . 1 . . . . . 198 THR C . 51456 1 861 . 1 . 1 198 198 THR CA C 13 59.440 0.050 . 1 . . . . . 198 THR CA . 51456 1 862 . 1 . 1 198 198 THR CB C 13 70.434 0.050 . 1 . . . . . 198 THR CB . 51456 1 863 . 1 . 1 198 198 THR N N 15 114.447 0.050 . 1 . . . . . 198 THR N . 51456 1 864 . 1 . 1 199 199 THR H H 1 7.965 0.005 . 1 . . . . . 199 THR H . 51456 1 865 . 1 . 1 199 199 THR C C 13 174.388 0.050 . 1 . . . . . 199 THR C . 51456 1 866 . 1 . 1 199 199 THR CA C 13 62.087 0.050 . 1 . . . . . 199 THR CA . 51456 1 867 . 1 . 1 199 199 THR CB C 13 67.779 0.050 . 1 . . . . . 199 THR CB . 51456 1 868 . 1 . 1 199 199 THR N N 15 116.942 0.050 . 1 . . . . . 199 THR N . 51456 1 869 . 1 . 1 200 200 ILE H H 1 9.806 0.005 . 1 . . . . . 200 ILE H . 51456 1 870 . 1 . 1 200 200 ILE C C 13 176.130 0.050 . 1 . . . . . 200 ILE C . 51456 1 871 . 1 . 1 200 200 ILE CA C 13 60.191 0.050 . 1 . . . . . 200 ILE CA . 51456 1 872 . 1 . 1 200 200 ILE CB C 13 35.025 0.050 . 1 . . . . . 200 ILE CB . 51456 1 873 . 1 . 1 200 200 ILE N N 15 128.765 0.050 . 1 . . . . . 200 ILE N . 51456 1 874 . 1 . 1 201 201 THR H H 1 7.823 0.005 . 1 . . . . . 201 THR H . 51456 1 875 . 1 . 1 201 201 THR C C 13 175.980 0.050 . 1 . . . . . 201 THR C . 51456 1 876 . 1 . 1 201 201 THR CA C 13 66.726 0.050 . 1 . . . . . 201 THR CA . 51456 1 877 . 1 . 1 201 201 THR CB C 13 65.733 0.050 . 1 . . . . . 201 THR CB . 51456 1 878 . 1 . 1 201 201 THR N N 15 129.285 0.050 . 1 . . . . . 201 THR N . 51456 1 879 . 1 . 1 202 202 VAL H H 1 8.841 0.005 . 1 . . . . . 202 VAL H . 51456 1 880 . 1 . 1 202 202 VAL CA C 13 64.260 0.050 . 1 . . . . . 202 VAL CA . 51456 1 881 . 1 . 1 202 202 VAL CB C 13 28.979 0.050 . 1 . . . . . 202 VAL CB . 51456 1 882 . 1 . 1 202 202 VAL N N 15 119.953 0.050 . 1 . . . . . 202 VAL N . 51456 1 883 . 1 . 1 203 203 ASN H H 1 6.733 0.005 . 1 . . . . . 203 ASN H . 51456 1 884 . 1 . 1 203 203 ASN C C 13 179.522 0.050 . 1 . . . . . 203 ASN C . 51456 1 885 . 1 . 1 203 203 ASN CA C 13 53.694 0.050 . 1 . . . . . 203 ASN CA . 51456 1 886 . 1 . 1 203 203 ASN CB C 13 36.086 0.050 . 1 . . . . . 203 ASN CB . 51456 1 887 . 1 . 1 203 203 ASN N N 15 122.146 0.050 . 1 . . . . . 203 ASN N . 51456 1 888 . 1 . 1 204 204 VAL H H 1 7.903 0.005 . 1 . . . . . 204 VAL H . 51456 1 889 . 1 . 1 204 204 VAL CA C 13 65.493 0.050 . 1 . . . . . 204 VAL CA . 51456 1 890 . 1 . 1 204 204 VAL CB C 13 29.525 0.050 . 1 . . . . . 204 VAL CB . 51456 1 891 . 1 . 1 204 204 VAL N N 15 125.348 0.050 . 1 . . . . . 204 VAL N . 51456 1 892 . 1 . 1 205 205 LEU H H 1 8.188 0.005 . 1 . . . . . 205 LEU H . 51456 1 893 . 1 . 1 205 205 LEU CA C 13 57.665 0.050 . 1 . . . . . 205 LEU CA . 51456 1 894 . 1 . 1 205 205 LEU CB C 13 40.427 0.050 . 1 . . . . . 205 LEU CB . 51456 1 895 . 1 . 1 205 205 LEU N N 15 116.991 0.050 . 1 . . . . . 205 LEU N . 51456 1 896 . 1 . 1 206 206 ALA H H 1 8.068 0.005 . 1 . . . . . 206 ALA H . 51456 1 897 . 1 . 1 206 206 ALA CA C 13 55.098 0.050 . 1 . . . . . 206 ALA CA . 51456 1 898 . 1 . 1 206 206 ALA N N 15 120.633 0.050 . 1 . . . . . 206 ALA N . 51456 1 899 . 1 . 1 207 207 TRP H H 1 8.430 0.005 . 1 . . . . . 207 TRP H . 51456 1 900 . 1 . 1 207 207 TRP CA C 13 60.160 0.050 . 1 . . . . . 207 TRP CA . 51456 1 901 . 1 . 1 207 207 TRP CB C 13 27.764 0.050 . 1 . . . . . 207 TRP CB . 51456 1 902 . 1 . 1 207 207 TRP N N 15 121.524 0.050 . 1 . . . . . 207 TRP N . 51456 1 903 . 1 . 1 209 209 TYR H H 1 8.191 0.005 . 1 . . . . . 209 TYR H . 51456 1 904 . 1 . 1 209 209 TYR N N 15 117.836 0.050 . 1 . . . . . 209 TYR N . 51456 1 905 . 1 . 1 210 210 ALA H H 1 8.126 0.005 . 1 . . . . . 210 ALA H . 51456 1 906 . 1 . 1 210 210 ALA C C 13 180.002 0.050 . 1 . . . . . 210 ALA C . 51456 1 907 . 1 . 1 210 210 ALA CA C 13 53.790 0.050 . 1 . . . . . 210 ALA CA . 51456 1 908 . 1 . 1 210 210 ALA N N 15 122.893 0.050 . 1 . . . . . 210 ALA N . 51456 1 909 . 1 . 1 211 211 ALA H H 1 8.114 0.005 . 1 . . . . . 211 ALA H . 51456 1 910 . 1 . 1 211 211 ALA CA C 13 54.396 0.050 . 1 . . . . . 211 ALA CA . 51456 1 911 . 1 . 1 211 211 ALA CB C 13 15.857 0.050 . 1 . . . . . 211 ALA CB . 51456 1 912 . 1 . 1 211 211 ALA N N 15 123.760 0.050 . 1 . . . . . 211 ALA N . 51456 1 913 . 1 . 1 212 212 VAL H H 1 7.880 0.005 . 1 . . . . . 212 VAL H . 51456 1 914 . 1 . 1 212 212 VAL C C 13 181.250 0.050 . 1 . . . . . 212 VAL C . 51456 1 915 . 1 . 1 212 212 VAL CA C 13 65.589 0.050 . 1 . . . . . 212 VAL CA . 51456 1 916 . 1 . 1 212 212 VAL N N 15 120.388 0.050 . 1 . . . . . 212 VAL N . 51456 1 917 . 1 . 1 213 213 ILE H H 1 8.567 0.005 . 1 . . . . . 213 ILE H . 51456 1 918 . 1 . 1 213 213 ILE C C 13 177.476 0.050 . 1 . . . . . 213 ILE C . 51456 1 919 . 1 . 1 213 213 ILE CA C 13 64.666 0.050 . 1 . . . . . 213 ILE CA . 51456 1 920 . 1 . 1 213 213 ILE CB C 13 36.262 0.050 . 1 . . . . . 213 ILE CB . 51456 1 921 . 1 . 1 213 213 ILE N N 15 124.617 0.050 . 1 . . . . . 213 ILE N . 51456 1 922 . 1 . 1 214 214 ASN H H 1 7.498 0.005 . 1 . . . . . 214 ASN H . 51456 1 923 . 1 . 1 214 214 ASN C C 13 174.554 0.050 . 1 . . . . . 214 ASN C . 51456 1 924 . 1 . 1 214 214 ASN CA C 13 54.194 0.050 . 1 . . . . . 214 ASN CA . 51456 1 925 . 1 . 1 214 214 ASN CB C 13 39.643 0.050 . 1 . . . . . 214 ASN CB . 51456 1 926 . 1 . 1 214 214 ASN N N 15 116.760 0.050 . 1 . . . . . 214 ASN N . 51456 1 927 . 1 . 1 215 215 GLY H H 1 7.805 0.005 . 1 . . . . . 215 GLY H . 51456 1 928 . 1 . 1 215 215 GLY C C 13 173.431 0.050 . 1 . . . . . 215 GLY C . 51456 1 929 . 1 . 1 215 215 GLY CA C 13 45.153 0.050 . 1 . . . . . 215 GLY CA . 51456 1 930 . 1 . 1 215 215 GLY N N 15 107.580 0.050 . 1 . . . . . 215 GLY N . 51456 1 931 . 1 . 1 216 216 ASP H H 1 8.479 0.005 . 1 . . . . . 216 ASP H . 51456 1 932 . 1 . 1 216 216 ASP C C 13 173.763 0.050 . 1 . . . . . 216 ASP C . 51456 1 933 . 1 . 1 216 216 ASP CA C 13 52.877 0.050 . 1 . . . . . 216 ASP CA . 51456 1 934 . 1 . 1 216 216 ASP CB C 13 40.058 0.050 . 1 . . . . . 216 ASP CB . 51456 1 935 . 1 . 1 216 216 ASP N N 15 126.053 0.050 . 1 . . . . . 216 ASP N . 51456 1 936 . 1 . 1 217 217 ARG H H 1 7.896 0.005 . 1 . . . . . 217 ARG H . 51456 1 937 . 1 . 1 217 217 ARG CA C 13 53.788 0.050 . 1 . . . . . 217 ARG CA . 51456 1 938 . 1 . 1 217 217 ARG CB C 13 30.341 0.050 . 1 . . . . . 217 ARG CB . 51456 1 939 . 1 . 1 217 217 ARG N N 15 115.290 0.050 . 1 . . . . . 217 ARG N . 51456 1 940 . 1 . 1 218 218 TRP H H 1 7.382 0.005 . 1 . . . . . 218 TRP H . 51456 1 941 . 1 . 1 218 218 TRP CA C 13 57.989 0.050 . 1 . . . . . 218 TRP CA . 51456 1 942 . 1 . 1 218 218 TRP N N 15 120.193 0.050 . 1 . . . . . 218 TRP N . 51456 1 943 . 1 . 1 219 219 PHE H H 1 5.167 0.005 . 1 . . . . . 219 PHE H . 51456 1 944 . 1 . 1 219 219 PHE C C 13 175.308 0.050 . 1 . . . . . 219 PHE C . 51456 1 945 . 1 . 1 219 219 PHE CB C 13 35.632 0.050 . 1 . . . . . 219 PHE CB . 51456 1 946 . 1 . 1 219 219 PHE N N 15 114.179 0.050 . 1 . . . . . 219 PHE N . 51456 1 947 . 1 . 1 220 220 LEU H H 1 6.470 0.005 . 1 . . . . . 220 LEU H . 51456 1 948 . 1 . 1 220 220 LEU C C 13 176.183 0.050 . 1 . . . . . 220 LEU C . 51456 1 949 . 1 . 1 220 220 LEU CA C 13 54.260 0.050 . 1 . . . . . 220 LEU CA . 51456 1 950 . 1 . 1 220 220 LEU CB C 13 38.993 0.050 . 1 . . . . . 220 LEU CB . 51456 1 951 . 1 . 1 220 220 LEU N N 15 124.564 0.050 . 1 . . . . . 220 LEU N . 51456 1 952 . 1 . 1 221 221 ASN H H 1 8.305 0.005 . 1 . . . . . 221 ASN H . 51456 1 953 . 1 . 1 221 221 ASN C C 13 174.686 0.050 . 1 . . . . . 221 ASN C . 51456 1 954 . 1 . 1 221 221 ASN CA C 13 51.325 0.050 . 1 . . . . . 221 ASN CA . 51456 1 955 . 1 . 1 221 221 ASN CB C 13 39.365 0.050 . 1 . . . . . 221 ASN CB . 51456 1 956 . 1 . 1 221 221 ASN N N 15 122.302 0.050 . 1 . . . . . 221 ASN N . 51456 1 957 . 1 . 1 222 222 ARG H H 1 8.059 0.005 . 1 . . . . . 222 ARG H . 51456 1 958 . 1 . 1 222 222 ARG C C 13 176.162 0.050 . 1 . . . . . 222 ARG C . 51456 1 959 . 1 . 1 222 222 ARG CA C 13 54.301 0.050 . 1 . . . . . 222 ARG CA . 51456 1 960 . 1 . 1 222 222 ARG CB C 13 27.346 0.050 . 1 . . . . . 222 ARG CB . 51456 1 961 . 1 . 1 222 222 ARG N N 15 117.413 0.050 . 1 . . . . . 222 ARG N . 51456 1 962 . 1 . 1 223 223 PHE H H 1 7.830 0.005 . 1 . . . . . 223 PHE H . 51456 1 963 . 1 . 1 223 223 PHE C C 13 174.135 0.050 . 1 . . . . . 223 PHE C . 51456 1 964 . 1 . 1 223 223 PHE CA C 13 55.397 0.050 . 1 . . . . . 223 PHE CA . 51456 1 965 . 1 . 1 223 223 PHE CB C 13 38.274 0.050 . 1 . . . . . 223 PHE CB . 51456 1 966 . 1 . 1 223 223 PHE N N 15 121.267 0.050 . 1 . . . . . 223 PHE N . 51456 1 967 . 1 . 1 224 224 THR H H 1 8.082 0.005 . 1 . . . . . 224 THR H . 51456 1 968 . 1 . 1 224 224 THR C C 13 174.107 0.050 . 1 . . . . . 224 THR C . 51456 1 969 . 1 . 1 224 224 THR CA C 13 60.785 0.050 . 1 . . . . . 224 THR CA . 51456 1 970 . 1 . 1 224 224 THR CB C 13 69.624 0.050 . 1 . . . . . 224 THR CB . 51456 1 971 . 1 . 1 224 224 THR N N 15 112.933 0.050 . 1 . . . . . 224 THR N . 51456 1 972 . 1 . 1 225 225 THR H H 1 7.820 0.005 . 1 . . . . . 225 THR H . 51456 1 973 . 1 . 1 225 225 THR C C 13 172.307 0.050 . 1 . . . . . 225 THR C . 51456 1 974 . 1 . 1 225 225 THR CA C 13 58.690 0.050 . 1 . . . . . 225 THR CA . 51456 1 975 . 1 . 1 225 225 THR CB C 13 68.888 0.050 . 1 . . . . . 225 THR CB . 51456 1 976 . 1 . 1 225 225 THR N N 15 117.480 0.050 . 1 . . . . . 225 THR N . 51456 1 977 . 1 . 1 226 226 THR H H 1 8.478 0.005 . 1 . . . . . 226 THR H . 51456 1 978 . 1 . 1 226 226 THR C C 13 175.571 0.050 . 1 . . . . . 226 THR C . 51456 1 979 . 1 . 1 226 226 THR CA C 13 59.002 0.050 . 1 . . . . . 226 THR CA . 51456 1 980 . 1 . 1 226 226 THR CB C 13 70.783 0.050 . 1 . . . . . 226 THR CB . 51456 1 981 . 1 . 1 226 226 THR N N 15 111.545 0.050 . 1 . . . . . 226 THR N . 51456 1 982 . 1 . 1 227 227 LEU H H 1 9.237 0.005 . 1 . . . . . 227 LEU H . 51456 1 983 . 1 . 1 227 227 LEU C C 13 178.678 0.050 . 1 . . . . . 227 LEU C . 51456 1 984 . 1 . 1 227 227 LEU CA C 13 57.927 0.050 . 1 . . . . . 227 LEU CA . 51456 1 985 . 1 . 1 227 227 LEU CB C 13 39.765 0.050 . 1 . . . . . 227 LEU CB . 51456 1 986 . 1 . 1 227 227 LEU N N 15 124.259 0.050 . 1 . . . . . 227 LEU N . 51456 1 987 . 1 . 1 228 228 ASN H H 1 8.590 0.005 . 1 . . . . . 228 ASN H . 51456 1 988 . 1 . 1 228 228 ASN C C 13 177.974 0.050 . 1 . . . . . 228 ASN C . 51456 1 989 . 1 . 1 228 228 ASN CA C 13 55.796 0.050 . 1 . . . . . 228 ASN CA . 51456 1 990 . 1 . 1 228 228 ASN CB C 13 37.268 0.050 . 1 . . . . . 228 ASN CB . 51456 1 991 . 1 . 1 228 228 ASN N N 15 115.455 0.050 . 1 . . . . . 228 ASN N . 51456 1 992 . 1 . 1 229 229 ASP H H 1 7.849 0.005 . 1 . . . . . 229 ASP H . 51456 1 993 . 1 . 1 229 229 ASP C C 13 179.090 0.050 . 1 . . . . . 229 ASP C . 51456 1 994 . 1 . 1 229 229 ASP CA C 13 56.639 0.050 . 1 . . . . . 229 ASP CA . 51456 1 995 . 1 . 1 229 229 ASP CB C 13 39.234 0.050 . 1 . . . . . 229 ASP CB . 51456 1 996 . 1 . 1 229 229 ASP N N 15 119.091 0.050 . 1 . . . . . 229 ASP N . 51456 1 997 . 1 . 1 230 230 PHE H H 1 8.508 0.005 . 1 . . . . . 230 PHE H . 51456 1 998 . 1 . 1 230 230 PHE C C 13 176.705 0.050 . 1 . . . . . 230 PHE C . 51456 1 999 . 1 . 1 230 230 PHE CA C 13 61.721 0.050 . 1 . . . . . 230 PHE CA . 51456 1 1000 . 1 . 1 230 230 PHE CB C 13 37.470 0.050 . 1 . . . . . 230 PHE CB . 51456 1 1001 . 1 . 1 230 230 PHE N N 15 120.431 0.050 . 1 . . . . . 230 PHE N . 51456 1 1002 . 1 . 1 231 231 ASN H H 1 8.656 0.005 . 1 . . . . . 231 ASN H . 51456 1 1003 . 1 . 1 231 231 ASN C C 13 177.895 0.050 . 1 . . . . . 231 ASN C . 51456 1 1004 . 1 . 1 231 231 ASN CA C 13 54.897 0.050 . 1 . . . . . 231 ASN CA . 51456 1 1005 . 1 . 1 231 231 ASN CB C 13 36.563 0.050 . 1 . . . . . 231 ASN CB . 51456 1 1006 . 1 . 1 231 231 ASN N N 15 118.895 0.050 . 1 . . . . . 231 ASN N . 51456 1 1007 . 1 . 1 232 232 LEU H H 1 7.512 0.005 . 1 . . . . . 232 LEU H . 51456 1 1008 . 1 . 1 232 232 LEU C C 13 179.740 0.050 . 1 . . . . . 232 LEU C . 51456 1 1009 . 1 . 1 232 232 LEU CA C 13 57.256 0.050 . 1 . . . . . 232 LEU CA . 51456 1 1010 . 1 . 1 232 232 LEU CB C 13 40.053 0.050 . 1 . . . . . 232 LEU CB . 51456 1 1011 . 1 . 1 232 232 LEU N N 15 120.170 0.050 . 1 . . . . . 232 LEU N . 51456 1 1012 . 1 . 1 233 233 VAL H H 1 6.953 0.005 . 1 . . . . . 233 VAL H . 51456 1 1013 . 1 . 1 233 233 VAL C C 13 177.552 0.050 . 1 . . . . . 233 VAL C . 51456 1 1014 . 1 . 1 233 233 VAL CA C 13 64.695 0.050 . 1 . . . . . 233 VAL CA . 51456 1 1015 . 1 . 1 233 233 VAL CB C 13 29.957 0.050 . 1 . . . . . 233 VAL CB . 51456 1 1016 . 1 . 1 233 233 VAL N N 15 119.270 0.050 . 1 . . . . . 233 VAL N . 51456 1 1017 . 1 . 1 234 234 ALA H H 1 8.361 0.005 . 1 . . . . . 234 ALA H . 51456 1 1018 . 1 . 1 234 234 ALA C C 13 180.339 0.050 . 1 . . . . . 234 ALA C . 51456 1 1019 . 1 . 1 234 234 ALA CA C 13 54.841 0.050 . 1 . . . . . 234 ALA CA . 51456 1 1020 . 1 . 1 234 234 ALA CB C 13 15.091 0.050 . 1 . . . . . 234 ALA CB . 51456 1 1021 . 1 . 1 234 234 ALA N N 15 121.993 0.050 . 1 . . . . . 234 ALA N . 51456 1 1022 . 1 . 1 235 235 MET H H 1 7.921 0.005 . 1 . . . . . 235 MET H . 51456 1 1023 . 1 . 1 235 235 MET C C 13 179.500 0.050 . 1 . . . . . 235 MET C . 51456 1 1024 . 1 . 1 235 235 MET CA C 13 57.985 0.050 . 1 . . . . . 235 MET CA . 51456 1 1025 . 1 . 1 235 235 MET CB C 13 31.039 0.050 . 1 . . . . . 235 MET CB . 51456 1 1026 . 1 . 1 235 235 MET N N 15 114.519 0.050 . 1 . . . . . 235 MET N . 51456 1 1027 . 1 . 1 236 236 LYS H H 1 7.367 0.005 . 1 . . . . . 236 LYS H . 51456 1 1028 . 1 . 1 236 236 LYS C C 13 177.187 0.050 . 1 . . . . . 236 LYS C . 51456 1 1029 . 1 . 1 236 236 LYS CA C 13 57.346 0.050 . 1 . . . . . 236 LYS CA . 51456 1 1030 . 1 . 1 236 236 LYS CB C 13 29.987 0.050 . 1 . . . . . 236 LYS CB . 51456 1 1031 . 1 . 1 236 236 LYS N N 15 120.182 0.050 . 1 . . . . . 236 LYS N . 51456 1 1032 . 1 . 1 237 237 TYR H H 1 7.441 0.005 . 1 . . . . . 237 TYR H . 51456 1 1033 . 1 . 1 237 237 TYR C C 13 174.943 0.050 . 1 . . . . . 237 TYR C . 51456 1 1034 . 1 . 1 237 237 TYR CA C 13 57.446 0.050 . 1 . . . . . 237 TYR CA . 51456 1 1035 . 1 . 1 237 237 TYR CB C 13 37.295 0.050 . 1 . . . . . 237 TYR CB . 51456 1 1036 . 1 . 1 237 237 TYR N N 15 116.542 0.050 . 1 . . . . . 237 TYR N . 51456 1 1037 . 1 . 1 238 238 ASN H H 1 7.907 0.005 . 1 . . . . . 238 ASN H . 51456 1 1038 . 1 . 1 238 238 ASN C C 13 173.511 0.050 . 1 . . . . . 238 ASN C . 51456 1 1039 . 1 . 1 238 238 ASN CA C 13 54.217 0.050 . 1 . . . . . 238 ASN CA . 51456 1 1040 . 1 . 1 238 238 ASN CB C 13 35.569 0.050 . 1 . . . . . 238 ASN CB . 51456 1 1041 . 1 . 1 238 238 ASN N N 15 115.646 0.050 . 1 . . . . . 238 ASN N . 51456 1 1042 . 1 . 1 239 239 TYR H H 1 8.025 0.005 . 1 . . . . . 239 TYR H . 51456 1 1043 . 1 . 1 239 239 TYR C C 13 176.179 0.050 . 1 . . . . . 239 TYR C . 51456 1 1044 . 1 . 1 239 239 TYR CA C 13 56.619 0.050 . 1 . . . . . 239 TYR CA . 51456 1 1045 . 1 . 1 239 239 TYR CB C 13 35.213 0.050 . 1 . . . . . 239 TYR CB . 51456 1 1046 . 1 . 1 239 239 TYR N N 15 120.484 0.050 . 1 . . . . . 239 TYR N . 51456 1 1047 . 1 . 1 240 240 GLU H H 1 8.219 0.005 . 1 . . . . . 240 GLU H . 51456 1 1048 . 1 . 1 240 240 GLU CA C 13 53.610 0.050 . 1 . . . . . 240 GLU CA . 51456 1 1049 . 1 . 1 240 240 GLU CB C 13 29.163 0.050 . 1 . . . . . 240 GLU CB . 51456 1 1050 . 1 . 1 240 240 GLU N N 15 121.463 0.050 . 1 . . . . . 240 GLU N . 51456 1 1051 . 1 . 1 241 241 PRO C C 13 176.041 0.050 . 1 . . . . . 241 PRO C . 51456 1 1052 . 1 . 1 241 241 PRO CA C 13 62.269 0.050 . 1 . . . . . 241 PRO CA . 51456 1 1053 . 1 . 1 241 241 PRO CB C 13 29.897 0.050 . 1 . . . . . 241 PRO CB . 51456 1 1054 . 1 . 1 242 242 LEU H H 1 9.576 0.005 . 1 . . . . . 242 LEU H . 51456 1 1055 . 1 . 1 242 242 LEU C C 13 178.218 0.050 . 1 . . . . . 242 LEU C . 51456 1 1056 . 1 . 1 242 242 LEU CA C 13 52.580 0.050 . 1 . . . . . 242 LEU CA . 51456 1 1057 . 1 . 1 242 242 LEU CB C 13 43.303 0.050 . 1 . . . . . 242 LEU CB . 51456 1 1058 . 1 . 1 242 242 LEU N N 15 125.367 0.050 . 1 . . . . . 242 LEU N . 51456 1 1059 . 1 . 1 243 243 THR H H 1 10.109 0.005 . 1 . . . . . 243 THR H . 51456 1 1060 . 1 . 1 243 243 THR C C 13 175.731 0.050 . 1 . . . . . 243 THR C . 51456 1 1061 . 1 . 1 243 243 THR CA C 13 58.807 0.050 . 1 . . . . . 243 THR CA . 51456 1 1062 . 1 . 1 243 243 THR CB C 13 70.728 0.050 . 1 . . . . . 243 THR CB . 51456 1 1063 . 1 . 1 243 243 THR N N 15 119.630 0.050 . 1 . . . . . 243 THR N . 51456 1 1064 . 1 . 1 244 244 GLN H H 1 8.960 0.005 . 1 . . . . . 244 GLN H . 51456 1 1065 . 1 . 1 244 244 GLN C C 13 177.391 0.050 . 1 . . . . . 244 GLN C . 51456 1 1066 . 1 . 1 244 244 GLN CA C 13 57.190 0.050 . 1 . . . . . 244 GLN CA . 51456 1 1067 . 1 . 1 244 244 GLN CB C 13 26.221 0.050 . 1 . . . . . 244 GLN CB . 51456 1 1068 . 1 . 1 244 244 GLN N N 15 119.983 0.050 . 1 . . . . . 244 GLN N . 51456 1 1069 . 1 . 1 245 245 ASP H H 1 7.804 0.005 . 1 . . . . . 245 ASP H . 51456 1 1070 . 1 . 1 245 245 ASP C C 13 178.952 0.050 . 1 . . . . . 245 ASP C . 51456 1 1071 . 1 . 1 245 245 ASP CA C 13 56.494 0.050 . 1 . . . . . 245 ASP CA . 51456 1 1072 . 1 . 1 245 245 ASP CB C 13 38.718 0.050 . 1 . . . . . 245 ASP CB . 51456 1 1073 . 1 . 1 245 245 ASP N N 15 117.595 0.050 . 1 . . . . . 245 ASP N . 51456 1 1074 . 1 . 1 246 246 HIS H H 1 7.321 0.005 . 1 . . . . . 246 HIS H . 51456 1 1075 . 1 . 1 246 246 HIS C C 13 177.364 0.050 . 1 . . . . . 246 HIS C . 51456 1 1076 . 1 . 1 246 246 HIS CA C 13 57.809 0.050 . 1 . . . . . 246 HIS CA . 51456 1 1077 . 1 . 1 246 246 HIS CB C 13 31.180 0.050 . 1 . . . . . 246 HIS CB . 51456 1 1078 . 1 . 1 246 246 HIS N N 15 119.782 0.050 . 1 . . . . . 246 HIS N . 51456 1 1079 . 1 . 1 247 247 VAL H H 1 7.605 0.005 . 1 . . . . . 247 VAL H . 51456 1 1080 . 1 . 1 247 247 VAL C C 13 179.554 0.050 . 1 . . . . . 247 VAL C . 51456 1 1081 . 1 . 1 247 247 VAL CA C 13 66.106 0.050 . 1 . . . . . 247 VAL CA . 51456 1 1082 . 1 . 1 247 247 VAL CB C 13 29.327 0.050 . 1 . . . . . 247 VAL CB . 51456 1 1083 . 1 . 1 247 247 VAL N N 15 118.575 0.050 . 1 . . . . . 247 VAL N . 51456 1 1084 . 1 . 1 248 248 ASP H H 1 8.335 0.005 . 1 . . . . . 248 ASP H . 51456 1 1085 . 1 . 1 248 248 ASP C C 13 181.078 0.050 . 1 . . . . . 248 ASP C . 51456 1 1086 . 1 . 1 248 248 ASP CA C 13 56.938 0.050 . 1 . . . . . 248 ASP CA . 51456 1 1087 . 1 . 1 248 248 ASP CB C 13 38.793 0.050 . 1 . . . . . 248 ASP CB . 51456 1 1088 . 1 . 1 248 248 ASP N N 15 120.163 0.050 . 1 . . . . . 248 ASP N . 51456 1 1089 . 1 . 1 249 249 ILE H H 1 8.041 0.005 . 1 . . . . . 249 ILE H . 51456 1 1090 . 1 . 1 249 249 ILE C C 13 177.419 0.050 . 1 . . . . . 249 ILE C . 51456 1 1091 . 1 . 1 249 249 ILE CA C 13 63.558 0.050 . 1 . . . . . 249 ILE CA . 51456 1 1092 . 1 . 1 249 249 ILE CB C 13 36.285 0.050 . 1 . . . . . 249 ILE CB . 51456 1 1093 . 1 . 1 249 249 ILE N N 15 120.637 0.050 . 1 . . . . . 249 ILE N . 51456 1 1094 . 1 . 1 250 250 LEU H H 1 7.349 0.005 . 1 . . . . . 250 LEU H . 51456 1 1095 . 1 . 1 250 250 LEU C C 13 176.421 0.050 . 1 . . . . . 250 LEU C . 51456 1 1096 . 1 . 1 250 250 LEU CA C 13 54.525 0.050 . 1 . . . . . 250 LEU CA . 51456 1 1097 . 1 . 1 250 250 LEU CB C 13 41.412 0.050 . 1 . . . . . 250 LEU CB . 51456 1 1098 . 1 . 1 250 250 LEU N N 15 120.142 0.050 . 1 . . . . . 250 LEU N . 51456 1 1099 . 1 . 1 251 251 GLY H H 1 7.796 0.005 . 1 . . . . . 251 GLY H . 51456 1 1100 . 1 . 1 251 251 GLY CA C 13 47.642 0.050 . 1 . . . . . 251 GLY CA . 51456 1 1101 . 1 . 1 251 251 GLY N N 15 108.489 0.050 . 1 . . . . . 251 GLY N . 51456 1 1102 . 1 . 1 252 252 PRO C C 13 179.870 0.050 . 1 . . . . . 252 PRO C . 51456 1 1103 . 1 . 1 252 252 PRO CA C 13 65.128 0.050 . 1 . . . . . 252 PRO CA . 51456 1 1104 . 1 . 1 252 252 PRO CB C 13 30.082 0.050 . 1 . . . . . 252 PRO CB . 51456 1 1105 . 1 . 1 253 253 LEU H H 1 7.369 0.005 . 1 . . . . . 253 LEU H . 51456 1 1106 . 1 . 1 253 253 LEU CA C 13 56.459 0.050 . 1 . . . . . 253 LEU CA . 51456 1 1107 . 1 . 1 253 253 LEU CB C 13 38.706 0.050 . 1 . . . . . 253 LEU CB . 51456 1 1108 . 1 . 1 253 253 LEU N N 15 118.234 0.050 . 1 . . . . . 253 LEU N . 51456 1 1109 . 1 . 1 254 254 SER H H 1 7.773 0.005 . 1 . . . . . 254 SER H . 51456 1 1110 . 1 . 1 254 254 SER C C 13 177.591 0.050 . 1 . . . . . 254 SER C . 51456 1 1111 . 1 . 1 254 254 SER CA C 13 60.064 0.050 . 1 . . . . . 254 SER CA . 51456 1 1112 . 1 . 1 254 254 SER CB C 13 61.891 0.050 . 1 . . . . . 254 SER CB . 51456 1 1113 . 1 . 1 254 254 SER N N 15 117.550 0.050 . 1 . . . . . 254 SER N . 51456 1 1114 . 1 . 1 255 255 ALA H H 1 8.534 0.005 . 1 . . . . . 255 ALA H . 51456 1 1115 . 1 . 1 255 255 ALA C C 13 180.252 0.050 . 1 . . . . . 255 ALA C . 51456 1 1116 . 1 . 1 255 255 ALA CA C 13 53.615 0.050 . 1 . . . . . 255 ALA CA . 51456 1 1117 . 1 . 1 255 255 ALA CB C 13 16.365 0.050 . 1 . . . . . 255 ALA CB . 51456 1 1118 . 1 . 1 255 255 ALA N N 15 123.770 0.050 . 1 . . . . . 255 ALA N . 51456 1 1119 . 1 . 1 256 256 GLN H H 1 7.689 0.005 . 1 . . . . . 256 GLN H . 51456 1 1120 . 1 . 1 256 256 GLN CA C 13 57.660 0.050 . 1 . . . . . 256 GLN CA . 51456 1 1121 . 1 . 1 256 256 GLN CB C 13 27.326 0.050 . 1 . . . . . 256 GLN CB . 51456 1 1122 . 1 . 1 256 256 GLN N N 15 116.580 0.050 . 1 . . . . . 256 GLN N . 51456 1 1123 . 1 . 1 257 257 THR H H 1 7.382 0.005 . 1 . . . . . 257 THR H . 51456 1 1124 . 1 . 1 257 257 THR C C 13 176.083 0.050 . 1 . . . . . 257 THR C . 51456 1 1125 . 1 . 1 257 257 THR CA C 13 61.601 0.050 . 1 . . . . . 257 THR CA . 51456 1 1126 . 1 . 1 257 257 THR CB C 13 71.140 0.050 . 1 . . . . . 257 THR CB . 51456 1 1127 . 1 . 1 257 257 THR N N 15 103.708 0.050 . 1 . . . . . 257 THR N . 51456 1 1128 . 1 . 1 258 258 GLY H H 1 8.067 0.005 . 1 . . . . . 258 GLY H . 51456 1 1129 . 1 . 1 258 258 GLY C C 13 173.656 0.050 . 1 . . . . . 258 GLY C . 51456 1 1130 . 1 . 1 258 258 GLY CA C 13 45.074 0.050 . 1 . . . . . 258 GLY CA . 51456 1 1131 . 1 . 1 258 258 GLY N N 15 111.969 0.050 . 1 . . . . . 258 GLY N . 51456 1 1132 . 1 . 1 259 259 ILE H H 1 7.507 0.005 . 1 . . . . . 259 ILE H . 51456 1 1133 . 1 . 1 259 259 ILE CA C 13 58.137 0.050 . 1 . . . . . 259 ILE CA . 51456 1 1134 . 1 . 1 259 259 ILE CB C 13 36.709 0.050 . 1 . . . . . 259 ILE CB . 51456 1 1135 . 1 . 1 259 259 ILE N N 15 120.463 0.050 . 1 . . . . . 259 ILE N . 51456 1 1136 . 1 . 1 260 260 ALA H H 1 9.459 0.005 . 1 . . . . . 260 ALA H . 51456 1 1137 . 1 . 1 260 260 ALA C C 13 178.178 0.050 . 1 . . . . . 260 ALA C . 51456 1 1138 . 1 . 1 260 260 ALA CA C 13 51.712 0.050 . 1 . . . . . 260 ALA CA . 51456 1 1139 . 1 . 1 260 260 ALA CB C 13 16.531 0.050 . 1 . . . . . 260 ALA CB . 51456 1 1140 . 1 . 1 260 260 ALA N N 15 137.408 0.050 . 1 . . . . . 260 ALA N . 51456 1 1141 . 1 . 1 261 261 VAL H H 1 8.914 0.005 . 1 . . . . . 261 VAL H . 51456 1 1142 . 1 . 1 261 261 VAL C C 13 179.551 0.050 . 1 . . . . . 261 VAL C . 51456 1 1143 . 1 . 1 261 261 VAL CA C 13 65.620 0.050 . 1 . . . . . 261 VAL CA . 51456 1 1144 . 1 . 1 261 261 VAL CB C 13 29.804 0.050 . 1 . . . . . 261 VAL CB . 51456 1 1145 . 1 . 1 261 261 VAL N N 15 124.884 0.050 . 1 . . . . . 261 VAL N . 51456 1 1146 . 1 . 1 262 262 LEU H H 1 8.902 0.005 . 1 . . . . . 262 LEU H . 51456 1 1147 . 1 . 1 262 262 LEU C C 13 179.385 0.050 . 1 . . . . . 262 LEU C . 51456 1 1148 . 1 . 1 262 262 LEU CA C 13 57.145 0.050 . 1 . . . . . 262 LEU CA . 51456 1 1149 . 1 . 1 262 262 LEU CB C 13 37.695 0.050 . 1 . . . . . 262 LEU CB . 51456 1 1150 . 1 . 1 262 262 LEU N N 15 117.239 0.050 . 1 . . . . . 262 LEU N . 51456 1 1151 . 1 . 1 263 263 ASP H H 1 6.969 0.005 . 1 . . . . . 263 ASP H . 51456 1 1152 . 1 . 1 263 263 ASP C C 13 179.216 0.050 . 1 . . . . . 263 ASP C . 51456 1 1153 . 1 . 1 263 263 ASP CA C 13 56.196 0.050 . 1 . . . . . 263 ASP CA . 51456 1 1154 . 1 . 1 263 263 ASP CB C 13 37.824 0.050 . 1 . . . . . 263 ASP CB . 51456 1 1155 . 1 . 1 263 263 ASP N N 15 121.388 0.050 . 1 . . . . . 263 ASP N . 51456 1 1156 . 1 . 1 264 264 MET H H 1 8.057 0.005 . 1 . . . . . 264 MET H . 51456 1 1157 . 1 . 1 264 264 MET C C 13 180.014 0.050 . 1 . . . . . 264 MET C . 51456 1 1158 . 1 . 1 264 264 MET CA C 13 56.582 0.050 . 1 . . . . . 264 MET CA . 51456 1 1159 . 1 . 1 264 264 MET CB C 13 29.608 0.050 . 1 . . . . . 264 MET CB . 51456 1 1160 . 1 . 1 264 264 MET N N 15 124.450 0.050 . 1 . . . . . 264 MET N . 51456 1 1161 . 1 . 1 265 265 CYS H H 1 8.721 0.005 . 1 . . . . . 265 CYS H . 51456 1 1162 . 1 . 1 265 265 CYS HG H 1 1.512 0.005 . 1 . . . . . 265 CYS HG . 51456 1 1163 . 1 . 1 265 265 CYS C C 13 176.350 0.050 . 1 . . . . . 265 CYS C . 51456 1 1164 . 1 . 1 265 265 CYS CA C 13 63.428 0.050 . 1 . . . . . 265 CYS CA . 51456 1 1165 . 1 . 1 265 265 CYS N N 15 117.932 0.050 . 1 . . . . . 265 CYS N . 51456 1 1166 . 1 . 1 266 266 ALA H H 1 7.730 0.005 . 1 . . . . . 266 ALA H . 51456 1 1167 . 1 . 1 266 266 ALA CA C 13 54.575 0.050 . 1 . . . . . 266 ALA CA . 51456 1 1168 . 1 . 1 266 266 ALA CB C 13 16.405 0.050 . 1 . . . . . 266 ALA CB . 51456 1 1169 . 1 . 1 266 266 ALA N N 15 123.924 0.050 . 1 . . . . . 266 ALA N . 51456 1 1170 . 1 . 1 267 267 SER H H 1 7.790 0.005 . 1 . . . . . 267 SER H . 51456 1 1171 . 1 . 1 267 267 SER C C 13 175.969 0.050 . 1 . . . . . 267 SER C . 51456 1 1172 . 1 . 1 267 267 SER CA C 13 62.304 0.050 . 1 . . . . . 267 SER CA . 51456 1 1173 . 1 . 1 267 267 SER CB C 13 60.802 0.050 . 1 . . . . . 267 SER CB . 51456 1 1174 . 1 . 1 267 267 SER N N 15 117.361 0.050 . 1 . . . . . 267 SER N . 51456 1 1175 . 1 . 1 268 268 LEU H H 1 8.314 0.005 . 1 . . . . . 268 LEU H . 51456 1 1176 . 1 . 1 268 268 LEU C C 13 176.942 0.050 . 1 . . . . . 268 LEU C . 51456 1 1177 . 1 . 1 268 268 LEU CA C 13 56.796 0.050 . 1 . . . . . 268 LEU CA . 51456 1 1178 . 1 . 1 268 268 LEU CB C 13 38.571 0.050 . 1 . . . . . 268 LEU CB . 51456 1 1179 . 1 . 1 268 268 LEU N N 15 124.138 0.050 . 1 . . . . . 268 LEU N . 51456 1 1180 . 1 . 1 269 269 LYS H H 1 8.798 0.005 . 1 . . . . . 269 LYS H . 51456 1 1181 . 1 . 1 269 269 LYS C C 13 177.310 0.050 . 1 . . . . . 269 LYS C . 51456 1 1182 . 1 . 1 269 269 LYS CA C 13 59.376 0.050 . 1 . . . . . 269 LYS CA . 51456 1 1183 . 1 . 1 269 269 LYS CB C 13 30.909 0.050 . 1 . . . . . 269 LYS CB . 51456 1 1184 . 1 . 1 269 269 LYS N N 15 119.495 0.050 . 1 . . . . . 269 LYS N . 51456 1 1185 . 1 . 1 270 270 GLU H H 1 7.146 0.005 . 1 . . . . . 270 GLU H . 51456 1 1186 . 1 . 1 270 270 GLU C C 13 178.911 0.050 . 1 . . . . . 270 GLU C . 51456 1 1187 . 1 . 1 270 270 GLU CA C 13 58.199 0.050 . 1 . . . . . 270 GLU CA . 51456 1 1188 . 1 . 1 270 270 GLU CB C 13 27.591 0.050 . 1 . . . . . 270 GLU CB . 51456 1 1189 . 1 . 1 270 270 GLU N N 15 116.882 0.050 . 1 . . . . . 270 GLU N . 51456 1 1190 . 1 . 1 271 271 LEU H H 1 7.642 0.005 . 1 . . . . . 271 LEU H . 51456 1 1191 . 1 . 1 271 271 LEU C C 13 180.569 0.050 . 1 . . . . . 271 LEU C . 51456 1 1192 . 1 . 1 271 271 LEU CA C 13 56.825 0.050 . 1 . . . . . 271 LEU CA . 51456 1 1193 . 1 . 1 271 271 LEU CB C 13 40.188 0.050 . 1 . . . . . 271 LEU CB . 51456 1 1194 . 1 . 1 271 271 LEU N N 15 120.671 0.050 . 1 . . . . . 271 LEU N . 51456 1 1195 . 1 . 1 272 272 LEU H H 1 8.217 0.005 . 1 . . . . . 272 LEU H . 51456 1 1196 . 1 . 1 272 272 LEU C C 13 177.869 0.050 . 1 . . . . . 272 LEU C . 51456 1 1197 . 1 . 1 272 272 LEU CA C 13 56.195 0.050 . 1 . . . . . 272 LEU CA . 51456 1 1198 . 1 . 1 272 272 LEU CB C 13 38.680 0.050 . 1 . . . . . 272 LEU CB . 51456 1 1199 . 1 . 1 272 272 LEU N N 15 119.767 0.050 . 1 . . . . . 272 LEU N . 51456 1 1200 . 1 . 1 273 273 GLN H H 1 7.433 0.005 . 1 . . . . . 273 GLN H . 51456 1 1201 . 1 . 1 273 273 GLN C C 13 177.775 0.050 . 1 . . . . . 273 GLN C . 51456 1 1202 . 1 . 1 273 273 GLN CA C 13 57.289 0.050 . 1 . . . . . 273 GLN CA . 51456 1 1203 . 1 . 1 273 273 GLN CB C 13 28.384 0.050 . 1 . . . . . 273 GLN CB . 51456 1 1204 . 1 . 1 273 273 GLN N N 15 113.579 0.050 . 1 . . . . . 273 GLN N . 51456 1 1205 . 1 . 1 274 274 ASN H H 1 8.351 0.005 . 1 . . . . . 274 ASN H . 51456 1 1206 . 1 . 1 274 274 ASN C C 13 176.819 0.050 . 1 . . . . . 274 ASN C . 51456 1 1207 . 1 . 1 274 274 ASN CA C 13 52.899 0.050 . 1 . . . . . 274 ASN CA . 51456 1 1208 . 1 . 1 274 274 ASN CB C 13 39.489 0.050 . 1 . . . . . 274 ASN CB . 51456 1 1209 . 1 . 1 274 274 ASN N N 15 114.370 0.050 . 1 . . . . . 274 ASN N . 51456 1 1210 . 1 . 1 275 275 GLY H H 1 7.646 0.005 . 1 . . . . . 275 GLY H . 51456 1 1211 . 1 . 1 275 275 GLY CA C 13 43.830 0.050 . 1 . . . . . 275 GLY CA . 51456 1 1212 . 1 . 1 275 275 GLY N N 15 109.314 0.050 . 1 . . . . . 275 GLY N . 51456 1 1213 . 1 . 1 276 276 MET H H 1 8.548 0.005 . 1 . . . . . 276 MET H . 51456 1 1214 . 1 . 1 276 276 MET C C 13 177.887 0.050 . 1 . . . . . 276 MET C . 51456 1 1215 . 1 . 1 276 276 MET CA C 13 55.981 0.050 . 1 . . . . . 276 MET CA . 51456 1 1216 . 1 . 1 276 276 MET CB C 13 31.941 0.050 . 1 . . . . . 276 MET CB . 51456 1 1217 . 1 . 1 276 276 MET N N 15 115.220 0.050 . 1 . . . . . 276 MET N . 51456 1 1218 . 1 . 1 277 277 ASN H H 1 9.000 0.005 . 1 . . . . . 277 ASN H . 51456 1 1219 . 1 . 1 277 277 ASN C C 13 175.193 0.050 . 1 . . . . . 277 ASN C . 51456 1 1220 . 1 . 1 277 277 ASN CA C 13 53.281 0.050 . 1 . . . . . 277 ASN CA . 51456 1 1221 . 1 . 1 277 277 ASN CB C 13 37.043 0.050 . 1 . . . . . 277 ASN CB . 51456 1 1222 . 1 . 1 277 277 ASN N N 15 118.331 0.050 . 1 . . . . . 277 ASN N . 51456 1 1223 . 1 . 1 278 278 GLY H H 1 8.513 0.005 . 1 . . . . . 278 GLY H . 51456 1 1224 . 1 . 1 278 278 GLY C C 13 174.461 0.050 . 1 . . . . . 278 GLY C . 51456 1 1225 . 1 . 1 278 278 GLY CA C 13 44.757 0.050 . 1 . . . . . 278 GLY CA . 51456 1 1226 . 1 . 1 278 278 GLY N N 15 105.201 0.050 . 1 . . . . . 278 GLY N . 51456 1 1227 . 1 . 1 279 279 ARG H H 1 7.260 0.005 . 1 . . . . . 279 ARG H . 51456 1 1228 . 1 . 1 279 279 ARG C C 13 174.815 0.050 . 1 . . . . . 279 ARG C . 51456 1 1229 . 1 . 1 279 279 ARG CA C 13 54.341 0.050 . 1 . . . . . 279 ARG CA . 51456 1 1230 . 1 . 1 279 279 ARG CB C 13 29.729 0.050 . 1 . . . . . 279 ARG CB . 51456 1 1231 . 1 . 1 279 279 ARG N N 15 120.554 0.050 . 1 . . . . . 279 ARG N . 51456 1 1232 . 1 . 1 280 280 THR H H 1 7.717 0.005 . 1 . . . . . 280 THR H . 51456 1 1233 . 1 . 1 280 280 THR C C 13 175.295 0.050 . 1 . . . . . 280 THR C . 51456 1 1234 . 1 . 1 280 280 THR CA C 13 58.898 0.050 . 1 . . . . . 280 THR CA . 51456 1 1235 . 1 . 1 280 280 THR CB C 13 71.818 0.050 . 1 . . . . . 280 THR CB . 51456 1 1236 . 1 . 1 280 280 THR N N 15 106.539 0.050 . 1 . . . . . 280 THR N . 51456 1 1237 . 1 . 1 281 281 ILE H H 1 8.925 0.005 . 1 . . . . . 281 ILE H . 51456 1 1238 . 1 . 1 281 281 ILE CA C 13 60.960 0.050 . 1 . . . . . 281 ILE CA . 51456 1 1239 . 1 . 1 281 281 ILE CB C 13 39.191 0.050 . 1 . . . . . 281 ILE CB . 51456 1 1240 . 1 . 1 281 281 ILE N N 15 121.879 0.050 . 1 . . . . . 281 ILE N . 51456 1 1241 . 1 . 1 282 282 LEU H H 1 9.730 0.005 . 1 . . . . . 282 LEU H . 51456 1 1242 . 1 . 1 282 282 LEU CA C 13 54.341 0.050 . 1 . . . . . 282 LEU CA . 51456 1 1243 . 1 . 1 282 282 LEU CB C 13 36.410 0.050 . 1 . . . . . 282 LEU CB . 51456 1 1244 . 1 . 1 282 282 LEU N N 15 126.778 0.050 . 1 . . . . . 282 LEU N . 51456 1 1245 . 1 . 1 283 283 GLY H H 1 8.962 0.005 . 1 . . . . . 283 GLY H . 51456 1 1246 . 1 . 1 283 283 GLY C C 13 172.966 0.050 . 1 . . . . . 283 GLY C . 51456 1 1247 . 1 . 1 283 283 GLY CA C 13 44.820 0.050 . 1 . . . . . 283 GLY CA . 51456 1 1248 . 1 . 1 283 283 GLY N N 15 103.829 0.050 . 1 . . . . . 283 GLY N . 51456 1 1249 . 1 . 1 284 284 SER H H 1 8.571 0.005 . 1 . . . . . 284 SER H . 51456 1 1250 . 1 . 1 284 284 SER C C 13 174.150 0.050 . 1 . . . . . 284 SER C . 51456 1 1251 . 1 . 1 284 284 SER CA C 13 55.905 0.050 . 1 . . . . . 284 SER CA . 51456 1 1252 . 1 . 1 284 284 SER N N 15 115.342 0.050 . 1 . . . . . 284 SER N . 51456 1 1253 . 1 . 1 285 285 ALA H H 1 8.155 0.005 . 1 . . . . . 285 ALA H . 51456 1 1254 . 1 . 1 285 285 ALA C C 13 174.799 0.050 . 1 . . . . . 285 ALA C . 51456 1 1255 . 1 . 1 285 285 ALA CA C 13 50.596 0.050 . 1 . . . . . 285 ALA CA . 51456 1 1256 . 1 . 1 285 285 ALA N N 15 127.729 0.050 . 1 . . . . . 285 ALA N . 51456 1 1257 . 1 . 1 286 286 LEU H H 1 7.837 0.005 . 1 . . . . . 286 LEU H . 51456 1 1258 . 1 . 1 286 286 LEU C C 13 175.776 0.050 . 1 . . . . . 286 LEU C . 51456 1 1259 . 1 . 1 286 286 LEU CA C 13 52.311 0.050 . 1 . . . . . 286 LEU CA . 51456 1 1260 . 1 . 1 286 286 LEU CB C 13 42.683 0.050 . 1 . . . . . 286 LEU CB . 51456 1 1261 . 1 . 1 286 286 LEU N N 15 117.927 0.050 . 1 . . . . . 286 LEU N . 51456 1 1262 . 1 . 1 287 287 LEU H H 1 8.172 0.005 . 1 . . . . . 287 LEU H . 51456 1 1263 . 1 . 1 287 287 LEU CA C 13 54.318 0.050 . 1 . . . . . 287 LEU CA . 51456 1 1264 . 1 . 1 287 287 LEU CB C 13 37.344 0.050 . 1 . . . . . 287 LEU CB . 51456 1 1265 . 1 . 1 287 287 LEU N N 15 120.182 0.050 . 1 . . . . . 287 LEU N . 51456 1 1266 . 1 . 1 288 288 GLU H H 1 4.275 0.005 . 1 . . . . . 288 GLU H . 51456 1 1267 . 1 . 1 288 288 GLU CA C 13 54.553 0.050 . 1 . . . . . 288 GLU CA . 51456 1 1268 . 1 . 1 288 288 GLU CB C 13 29.160 0.050 . 1 . . . . . 288 GLU CB . 51456 1 1269 . 1 . 1 288 288 GLU N N 15 125.200 0.050 . 1 . . . . . 288 GLU N . 51456 1 1270 . 1 . 1 289 289 ASP H H 1 7.659 0.005 . 1 . . . . . 289 ASP H . 51456 1 1271 . 1 . 1 289 289 ASP C C 13 175.599 0.050 . 1 . . . . . 289 ASP C . 51456 1 1272 . 1 . 1 289 289 ASP CA C 13 51.582 0.050 . 1 . . . . . 289 ASP CA . 51456 1 1273 . 1 . 1 289 289 ASP N N 15 122.912 0.050 . 1 . . . . . 289 ASP N . 51456 1 1274 . 1 . 1 290 290 GLU H H 1 7.612 0.005 . 1 . . . . . 290 GLU H . 51456 1 1275 . 1 . 1 290 290 GLU CA C 13 55.224 0.050 . 1 . . . . . 290 GLU CA . 51456 1 1276 . 1 . 1 290 290 GLU CB C 13 26.185 0.050 . 1 . . . . . 290 GLU CB . 51456 1 1277 . 1 . 1 290 290 GLU N N 15 114.508 0.050 . 1 . . . . . 290 GLU N . 51456 1 1278 . 1 . 1 291 291 PHE H H 1 8.754 0.005 . 1 . . . . . 291 PHE H . 51456 1 1279 . 1 . 1 291 291 PHE C C 13 174.586 0.050 . 1 . . . . . 291 PHE C . 51456 1 1280 . 1 . 1 291 291 PHE CA C 13 56.372 0.050 . 1 . . . . . 291 PHE CA . 51456 1 1281 . 1 . 1 291 291 PHE CB C 13 39.267 0.050 . 1 . . . . . 291 PHE CB . 51456 1 1282 . 1 . 1 291 291 PHE N N 15 115.691 0.050 . 1 . . . . . 291 PHE N . 51456 1 1283 . 1 . 1 292 292 THR H H 1 8.711 0.005 . 1 . . . . . 292 THR H . 51456 1 1284 . 1 . 1 292 292 THR CA C 13 59.072 0.050 . 1 . . . . . 292 THR CA . 51456 1 1285 . 1 . 1 292 292 THR CB C 13 68.053 0.050 . 1 . . . . . 292 THR CB . 51456 1 1286 . 1 . 1 292 292 THR N N 15 110.354 0.050 . 1 . . . . . 292 THR N . 51456 1 1287 . 1 . 1 293 293 PRO C C 13 177.983 0.050 . 1 . . . . . 293 PRO C . 51456 1 1288 . 1 . 1 293 293 PRO CA C 13 65.427 0.050 . 1 . . . . . 293 PRO CA . 51456 1 1289 . 1 . 1 293 293 PRO CB C 13 29.773 0.050 . 1 . . . . . 293 PRO CB . 51456 1 1290 . 1 . 1 294 294 PHE H H 1 7.669 0.005 . 1 . . . . . 294 PHE H . 51456 1 1291 . 1 . 1 294 294 PHE CA C 13 59.267 0.050 . 1 . . . . . 294 PHE CA . 51456 1 1292 . 1 . 1 294 294 PHE CB C 13 36.955 0.050 . 1 . . . . . 294 PHE CB . 51456 1 1293 . 1 . 1 294 294 PHE N N 15 115.852 0.050 . 1 . . . . . 294 PHE N . 51456 1 1294 . 1 . 1 295 295 ASP H H 1 8.371 0.005 . 1 . . . . . 295 ASP H . 51456 1 1295 . 1 . 1 295 295 ASP C C 13 179.593 0.050 . 1 . . . . . 295 ASP C . 51456 1 1296 . 1 . 1 295 295 ASP CA C 13 56.918 0.050 . 1 . . . . . 295 ASP CA . 51456 1 1297 . 1 . 1 295 295 ASP CB C 13 39.798 0.050 . 1 . . . . . 295 ASP CB . 51456 1 1298 . 1 . 1 295 295 ASP N N 15 122.191 0.050 . 1 . . . . . 295 ASP N . 51456 1 1299 . 1 . 1 296 296 VAL H H 1 7.956 0.005 . 1 . . . . . 296 VAL H . 51456 1 1300 . 1 . 1 296 296 VAL C C 13 177.795 0.050 . 1 . . . . . 296 VAL C . 51456 1 1301 . 1 . 1 296 296 VAL CA C 13 66.383 0.050 . 1 . . . . . 296 VAL CA . 51456 1 1302 . 1 . 1 296 296 VAL CB C 13 29.795 0.050 . 1 . . . . . 296 VAL CB . 51456 1 1303 . 1 . 1 296 296 VAL N N 15 120.190 0.050 . 1 . . . . . 296 VAL N . 51456 1 1304 . 1 . 1 297 297 VAL H H 1 7.855 0.005 . 1 . . . . . 297 VAL H . 51456 1 1305 . 1 . 1 297 297 VAL C C 13 179.143 0.050 . 1 . . . . . 297 VAL C . 51456 1 1306 . 1 . 1 297 297 VAL CA C 13 65.606 0.050 . 1 . . . . . 297 VAL CA . 51456 1 1307 . 1 . 1 297 297 VAL N N 15 120.322 0.050 . 1 . . . . . 297 VAL N . 51456 1 1308 . 1 . 1 298 298 ARG H H 1 8.445 0.005 . 1 . . . . . 298 ARG H . 51456 1 1309 . 1 . 1 298 298 ARG C C 13 177.980 0.050 . 1 . . . . . 298 ARG C . 51456 1 1310 . 1 . 1 298 298 ARG CA C 13 58.573 0.050 . 1 . . . . . 298 ARG CA . 51456 1 1311 . 1 . 1 298 298 ARG CB C 13 28.303 0.050 . 1 . . . . . 298 ARG CB . 51456 1 1312 . 1 . 1 298 298 ARG N N 15 119.928 0.050 . 1 . . . . . 298 ARG N . 51456 1 1313 . 1 . 1 299 299 GLN H H 1 7.570 0.005 . 1 . . . . . 299 GLN H . 51456 1 1314 . 1 . 1 299 299 GLN CA C 13 57.057 0.050 . 1 . . . . . 299 GLN CA . 51456 1 1315 . 1 . 1 299 299 GLN CB C 13 28.115 0.050 . 1 . . . . . 299 GLN CB . 51456 1 1316 . 1 . 1 299 299 GLN N N 15 116.463 0.050 . 1 . . . . . 299 GLN N . 51456 1 1317 . 1 . 1 300 300 CYS H H 1 8.516 0.005 . 1 . . . . . 300 CYS H . 51456 1 1318 . 1 . 1 300 300 CYS HG H 1 2.569 0.005 . 1 . . . . . 300 CYS HG . 51456 1 1319 . 1 . 1 300 300 CYS CA C 13 60.608 0.050 . 1 . . . . . 300 CYS CA . 51456 1 1320 . 1 . 1 300 300 CYS N N 15 114.737 0.050 . 1 . . . . . 300 CYS N . 51456 1 1321 . 1 . 1 301 301 SER H H 1 7.868 0.005 . 1 . . . . . 301 SER H . 51456 1 1322 . 1 . 1 301 301 SER C C 13 174.618 0.050 . 1 . . . . . 301 SER C . 51456 1 1323 . 1 . 1 301 301 SER CA C 13 58.096 0.050 . 1 . . . . . 301 SER CA . 51456 1 1324 . 1 . 1 301 301 SER N N 15 113.343 0.050 . 1 . . . . . 301 SER N . 51456 1 1325 . 1 . 1 302 302 GLY H H 1 7.605 0.005 . 1 . . . . . 302 GLY H . 51456 1 1326 . 1 . 1 302 302 GLY C C 13 173.711 0.050 . 1 . . . . . 302 GLY C . 51456 1 1327 . 1 . 1 302 302 GLY CA C 13 45.309 0.050 . 1 . . . . . 302 GLY CA . 51456 1 1328 . 1 . 1 302 302 GLY N N 15 111.313 0.050 . 1 . . . . . 302 GLY N . 51456 1 1329 . 1 . 1 303 303 VAL H H 1 7.527 0.005 . 1 . . . . . 303 VAL H . 51456 1 1330 . 1 . 1 303 303 VAL C C 13 176.075 0.050 . 1 . . . . . 303 VAL C . 51456 1 1331 . 1 . 1 303 303 VAL CA C 13 62.083 0.050 . 1 . . . . . 303 VAL CA . 51456 1 1332 . 1 . 1 303 303 VAL CB C 13 30.902 0.050 . 1 . . . . . 303 VAL CB . 51456 1 1333 . 1 . 1 303 303 VAL N N 15 119.037 0.050 . 1 . . . . . 303 VAL N . 51456 1 1334 . 1 . 1 304 304 THR H H 1 7.911 0.005 . 1 . . . . . 304 THR H . 51456 1 1335 . 1 . 1 304 304 THR C C 13 173.573 0.050 . 1 . . . . . 304 THR C . 51456 1 1336 . 1 . 1 304 304 THR CA C 13 59.878 0.050 . 1 . . . . . 304 THR CA . 51456 1 1337 . 1 . 1 304 304 THR CB C 13 69.821 0.050 . 1 . . . . . 304 THR CB . 51456 1 1338 . 1 . 1 304 304 THR N N 15 117.062 0.050 . 1 . . . . . 304 THR N . 51456 1 1339 . 1 . 1 305 305 PHE H H 1 8.056 0.005 . 1 . . . . . 305 PHE H . 51456 1 1340 . 1 . 1 305 305 PHE C C 13 174.691 0.050 . 1 . . . . . 305 PHE C . 51456 1 1341 . 1 . 1 305 305 PHE CA C 13 56.514 0.050 . 1 . . . . . 305 PHE CA . 51456 1 1342 . 1 . 1 305 305 PHE CB C 13 39.040 0.050 . 1 . . . . . 305 PHE CB . 51456 1 1343 . 1 . 1 305 305 PHE N N 15 121.084 0.050 . 1 . . . . . 305 PHE N . 51456 1 1344 . 1 . 1 306 306 GLN H H 1 7.808 0.005 . 1 . . . . . 306 GLN H . 51456 1 1345 . 1 . 1 306 306 GLN CA C 13 56.356 0.050 . 1 . . . . . 306 GLN CA . 51456 1 1346 . 1 . 1 306 306 GLN CB C 13 29.109 0.050 . 1 . . . . . 306 GLN CB . 51456 1 1347 . 1 . 1 306 306 GLN N N 15 126.233 0.050 . 1 . . . . . 306 GLN N . 51456 1 stop_ save_