data_51515 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51515 _Entry.Title ; Partial assignment of SARS-COV-2 main protease R298A mutant ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-07-13 _Entry.Accession_date 2022-07-13 _Entry.Last_release_date 2022-07-13 _Entry.Original_release_date 2022-07-13 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Kasuni Ekanayake . B. . 0000-0002-3078-5895 51515 2 Mithun Mahawaththa . C. . 0000-0001-5171-6744 51515 3 Gottfried Otting . . . 0000-0002-0563-0146 51515 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'The Australian National University' . 51515 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51515 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 320 51515 '15N chemical shifts' 143 51515 '1H chemical shifts' 143 51515 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 . . 2022-07-19 . original BMRB . 51515 stop_ save_ ############### # Citations # ############### save_citations_2 _Citation.Sf_category citations _Citation.Sf_framecode citations_2 _Citation.Entry_ID 51515 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35432913 _Citation.DOI 10.1039/d1sc06750h _Citation.Full_citation . _Citation.Title ; Antiviral cyclic peptides targeting the main protease of SARS-CoV-2. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Chem. Sci.' _Citation.Journal_name_full 'Chemical science' _Citation.Journal_volume 13 _Citation.Journal_issue 13 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-6520 _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 3826 _Citation.Page_last 3836 _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 Jason Johansen-Leete J. . . . 51515 1 2 Sven Ullrich S. . . . 51515 1 3 Sarah Fry S. E. . . 51515 1 4 Rebecca Frkic R. . . . 51515 1 5 Max Bedding M. J. . . 51515 1 6 Anupriya Aggarwal A. . . . 51515 1 7 Anneliese Ashhurst A. S. . . 51515 1 8 Kasuni Ekanayake K. B. . . 51515 1 9 Mithun Mahawaththa M. C. . . 51515 1 10 Vishnu Sasi V. M. . . 51515 1 11 Stephanie Luedtke S. . . . 51515 1 12 Daniel Ford D. J. . . 51515 1 13 Anthony O'Donoghue A. J. . . 51515 1 14 Toby Passioura T. . . . 51515 1 15 Mark Larance M. . . . 51515 1 16 Gottfried Otting G. . . . 51515 1 17 Stuart Turville S. . . . 51515 1 18 Colin Jackson C. J. . . 51515 1 19 Christoph Nitsche C. . . . 51515 1 20 Richard Payne R. J. . . 51515 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51515 _Assembly.ID 1 _Assembly.Name 'SARS-CoV-2 main protease R298A mutant' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 33711.53 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'SARS-CoV-2 Main Protease R298A mutant' 1 $entity_1 . . yes native no no . . . 51515 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51515 _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 LNGSCGSVGFNIDYDCVSFC YMHHMELPTGVHAGTDLEGN FYGPFVDRQTAQAAGTDTTI TVNVLAWLYAAVINGDRWFL NRFTTTLNDFNLVAMKYNYE PLTQDHVDILGPLSAQTGIA VLDMCASLKELLQNGMNGRT ILGSALLEDEFTPFDVVAQC SGVTFQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 306 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . SER . 51515 1 2 . GLY . 51515 1 3 . PHE . 51515 1 4 . ARG . 51515 1 5 . LYS . 51515 1 6 . MET . 51515 1 7 . ALA . 51515 1 8 . PHE . 51515 1 9 . PRO . 51515 1 10 . SER . 51515 1 11 . GLY . 51515 1 12 . LYS . 51515 1 13 . VAL . 51515 1 14 . GLU . 51515 1 15 . GLY . 51515 1 16 . CYS . 51515 1 17 . MET . 51515 1 18 . VAL . 51515 1 19 . GLN . 51515 1 20 . VAL . 51515 1 21 . THR . 51515 1 22 . CYS . 51515 1 23 . GLY . 51515 1 24 . THR . 51515 1 25 . THR . 51515 1 26 . THR . 51515 1 27 . LEU . 51515 1 28 . ASN . 51515 1 29 . GLY . 51515 1 30 . LEU . 51515 1 31 . TRP . 51515 1 32 . LEU . 51515 1 33 . ASP . 51515 1 34 . ASP . 51515 1 35 . VAL . 51515 1 36 . VAL . 51515 1 37 . TYR . 51515 1 38 . CYS . 51515 1 39 . PRO . 51515 1 40 . ARG . 51515 1 41 . HIS . 51515 1 42 . VAL . 51515 1 43 . ILE . 51515 1 44 . CYS . 51515 1 45 . THR . 51515 1 46 . SER . 51515 1 47 . GLU . 51515 1 48 . ASP . 51515 1 49 . MET . 51515 1 50 . LEU . 51515 1 51 . ASN . 51515 1 52 . PRO . 51515 1 53 . ASN . 51515 1 54 . TYR . 51515 1 55 . GLU . 51515 1 56 . ASP . 51515 1 57 . LEU . 51515 1 58 . LEU . 51515 1 59 . ILE . 51515 1 60 . ARG . 51515 1 61 . LYS . 51515 1 62 . SER . 51515 1 63 . ASN . 51515 1 64 . HIS . 51515 1 65 . ASN . 51515 1 66 . PHE . 51515 1 67 . LEU . 51515 1 68 . VAL . 51515 1 69 . GLN . 51515 1 70 . ALA . 51515 1 71 . GLY . 51515 1 72 . ASN . 51515 1 73 . VAL . 51515 1 74 . GLN . 51515 1 75 . LEU . 51515 1 76 . ARG . 51515 1 77 . VAL . 51515 1 78 . ILE . 51515 1 79 . GLY . 51515 1 80 . HIS . 51515 1 81 . SER . 51515 1 82 . MET . 51515 1 83 . GLN . 51515 1 84 . ASN . 51515 1 85 . CYS . 51515 1 86 . VAL . 51515 1 87 . LEU . 51515 1 88 . LYS . 51515 1 89 . LEU . 51515 1 90 . LYS . 51515 1 91 . VAL . 51515 1 92 . ASP . 51515 1 93 . THR . 51515 1 94 . ALA . 51515 1 95 . ASN . 51515 1 96 . PRO . 51515 1 97 . LYS . 51515 1 98 . THR . 51515 1 99 . PRO . 51515 1 100 . LYS . 51515 1 101 . TYR . 51515 1 102 . LYS . 51515 1 103 . PHE . 51515 1 104 . VAL . 51515 1 105 . ARG . 51515 1 106 . ILE . 51515 1 107 . GLN . 51515 1 108 . PRO . 51515 1 109 . GLY . 51515 1 110 . GLN . 51515 1 111 . THR . 51515 1 112 . PHE . 51515 1 113 . SER . 51515 1 114 . VAL . 51515 1 115 . LEU . 51515 1 116 . ALA . 51515 1 117 . CYS . 51515 1 118 . TYR . 51515 1 119 . ASN . 51515 1 120 . GLY . 51515 1 121 . SER . 51515 1 122 . PRO . 51515 1 123 . SER . 51515 1 124 . GLY . 51515 1 125 . VAL . 51515 1 126 . TYR . 51515 1 127 . GLN . 51515 1 128 . CYS . 51515 1 129 . ALA . 51515 1 130 . MET . 51515 1 131 . ARG . 51515 1 132 . PRO . 51515 1 133 . ASN . 51515 1 134 . PHE . 51515 1 135 . THR . 51515 1 136 . ILE . 51515 1 137 . LYS . 51515 1 138 . GLY . 51515 1 139 . SER . 51515 1 140 . PHE . 51515 1 141 . LEU . 51515 1 142 . ASN . 51515 1 143 . GLY . 51515 1 144 . SER . 51515 1 145 . CYS . 51515 1 146 . GLY . 51515 1 147 . SER . 51515 1 148 . VAL . 51515 1 149 . GLY . 51515 1 150 . PHE . 51515 1 151 . ASN . 51515 1 152 . ILE . 51515 1 153 . ASP . 51515 1 154 . TYR . 51515 1 155 . ASP . 51515 1 156 . CYS . 51515 1 157 . VAL . 51515 1 158 . SER . 51515 1 159 . PHE . 51515 1 160 . CYS . 51515 1 161 . TYR . 51515 1 162 . MET . 51515 1 163 . HIS . 51515 1 164 . HIS . 51515 1 165 . MET . 51515 1 166 . GLU . 51515 1 167 . LEU . 51515 1 168 . PRO . 51515 1 169 . THR . 51515 1 170 . GLY . 51515 1 171 . VAL . 51515 1 172 . HIS . 51515 1 173 . ALA . 51515 1 174 . GLY . 51515 1 175 . THR . 51515 1 176 . ASP . 51515 1 177 . LEU . 51515 1 178 . GLU . 51515 1 179 . GLY . 51515 1 180 . ASN . 51515 1 181 . PHE . 51515 1 182 . TYR . 51515 1 183 . GLY . 51515 1 184 . PRO . 51515 1 185 . PHE . 51515 1 186 . VAL . 51515 1 187 . ASP . 51515 1 188 . ARG . 51515 1 189 . GLN . 51515 1 190 . THR . 51515 1 191 . ALA . 51515 1 192 . GLN . 51515 1 193 . ALA . 51515 1 194 . ALA . 51515 1 195 . GLY . 51515 1 196 . THR . 51515 1 197 . ASP . 51515 1 198 . THR . 51515 1 199 . THR . 51515 1 200 . ILE . 51515 1 201 . THR . 51515 1 202 . VAL . 51515 1 203 . ASN . 51515 1 204 . VAL . 51515 1 205 . LEU . 51515 1 206 . ALA . 51515 1 207 . TRP . 51515 1 208 . LEU . 51515 1 209 . TYR . 51515 1 210 . ALA . 51515 1 211 . ALA . 51515 1 212 . VAL . 51515 1 213 . ILE . 51515 1 214 . ASN . 51515 1 215 . GLY . 51515 1 216 . ASP . 51515 1 217 . ARG . 51515 1 218 . TRP . 51515 1 219 . PHE . 51515 1 220 . LEU . 51515 1 221 . ASN . 51515 1 222 . ARG . 51515 1 223 . PHE . 51515 1 224 . THR . 51515 1 225 . THR . 51515 1 226 . THR . 51515 1 227 . LEU . 51515 1 228 . ASN . 51515 1 229 . ASP . 51515 1 230 . PHE . 51515 1 231 . ASN . 51515 1 232 . LEU . 51515 1 233 . VAL . 51515 1 234 . ALA . 51515 1 235 . MET . 51515 1 236 . LYS . 51515 1 237 . TYR . 51515 1 238 . ASN . 51515 1 239 . TYR . 51515 1 240 . GLU . 51515 1 241 . PRO . 51515 1 242 . LEU . 51515 1 243 . THR . 51515 1 244 . GLN . 51515 1 245 . ASP . 51515 1 246 . HIS . 51515 1 247 . VAL . 51515 1 248 . ASP . 51515 1 249 . ILE . 51515 1 250 . LEU . 51515 1 251 . GLY . 51515 1 252 . PRO . 51515 1 253 . LEU . 51515 1 254 . SER . 51515 1 255 . ALA . 51515 1 256 . GLN . 51515 1 257 . THR . 51515 1 258 . GLY . 51515 1 259 . ILE . 51515 1 260 . ALA . 51515 1 261 . VAL . 51515 1 262 . LEU . 51515 1 263 . ASP . 51515 1 264 . MET . 51515 1 265 . CYS . 51515 1 266 . ALA . 51515 1 267 . SER . 51515 1 268 . LEU . 51515 1 269 . LYS . 51515 1 270 . GLU . 51515 1 271 . LEU . 51515 1 272 . LEU . 51515 1 273 . GLN . 51515 1 274 . ASN . 51515 1 275 . GLY . 51515 1 276 . MET . 51515 1 277 . ASN . 51515 1 278 . GLY . 51515 1 279 . ARG . 51515 1 280 . THR . 51515 1 281 . ILE . 51515 1 282 . LEU . 51515 1 283 . GLY . 51515 1 284 . SER . 51515 1 285 . ALA . 51515 1 286 . LEU . 51515 1 287 . LEU . 51515 1 288 . GLU . 51515 1 289 . ASP . 51515 1 290 . GLU . 51515 1 291 . PHE . 51515 1 292 . THR . 51515 1 293 . PRO . 51515 1 294 . PHE . 51515 1 295 . ASP . 51515 1 296 . VAL . 51515 1 297 . VAL . 51515 1 298 . ALA . 51515 1 299 . GLN . 51515 1 300 . CYS . 51515 1 301 . SER . 51515 1 302 . GLY . 51515 1 303 . VAL . 51515 1 304 . THR . 51515 1 305 . PHE . 51515 1 306 . GLN . 51515 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 51515 1 . GLY 2 2 51515 1 . PHE 3 3 51515 1 . ARG 4 4 51515 1 . LYS 5 5 51515 1 . MET 6 6 51515 1 . ALA 7 7 51515 1 . PHE 8 8 51515 1 . PRO 9 9 51515 1 . SER 10 10 51515 1 . GLY 11 11 51515 1 . LYS 12 12 51515 1 . VAL 13 13 51515 1 . GLU 14 14 51515 1 . GLY 15 15 51515 1 . CYS 16 16 51515 1 . MET 17 17 51515 1 . VAL 18 18 51515 1 . GLN 19 19 51515 1 . VAL 20 20 51515 1 . THR 21 21 51515 1 . CYS 22 22 51515 1 . GLY 23 23 51515 1 . THR 24 24 51515 1 . THR 25 25 51515 1 . THR 26 26 51515 1 . LEU 27 27 51515 1 . ASN 28 28 51515 1 . GLY 29 29 51515 1 . LEU 30 30 51515 1 . TRP 31 31 51515 1 . LEU 32 32 51515 1 . ASP 33 33 51515 1 . ASP 34 34 51515 1 . VAL 35 35 51515 1 . VAL 36 36 51515 1 . TYR 37 37 51515 1 . CYS 38 38 51515 1 . PRO 39 39 51515 1 . ARG 40 40 51515 1 . HIS 41 41 51515 1 . VAL 42 42 51515 1 . ILE 43 43 51515 1 . CYS 44 44 51515 1 . THR 45 45 51515 1 . SER 46 46 51515 1 . GLU 47 47 51515 1 . ASP 48 48 51515 1 . MET 49 49 51515 1 . LEU 50 50 51515 1 . ASN 51 51 51515 1 . PRO 52 52 51515 1 . ASN 53 53 51515 1 . TYR 54 54 51515 1 . GLU 55 55 51515 1 . ASP 56 56 51515 1 . LEU 57 57 51515 1 . LEU 58 58 51515 1 . ILE 59 59 51515 1 . ARG 60 60 51515 1 . LYS 61 61 51515 1 . SER 62 62 51515 1 . ASN 63 63 51515 1 . HIS 64 64 51515 1 . ASN 65 65 51515 1 . PHE 66 66 51515 1 . LEU 67 67 51515 1 . VAL 68 68 51515 1 . GLN 69 69 51515 1 . ALA 70 70 51515 1 . GLY 71 71 51515 1 . ASN 72 72 51515 1 . VAL 73 73 51515 1 . GLN 74 74 51515 1 . LEU 75 75 51515 1 . ARG 76 76 51515 1 . VAL 77 77 51515 1 . ILE 78 78 51515 1 . GLY 79 79 51515 1 . HIS 80 80 51515 1 . SER 81 81 51515 1 . MET 82 82 51515 1 . GLN 83 83 51515 1 . ASN 84 84 51515 1 . CYS 85 85 51515 1 . VAL 86 86 51515 1 . LEU 87 87 51515 1 . LYS 88 88 51515 1 . LEU 89 89 51515 1 . LYS 90 90 51515 1 . VAL 91 91 51515 1 . ASP 92 92 51515 1 . THR 93 93 51515 1 . ALA 94 94 51515 1 . ASN 95 95 51515 1 . PRO 96 96 51515 1 . LYS 97 97 51515 1 . THR 98 98 51515 1 . PRO 99 99 51515 1 . LYS 100 100 51515 1 . TYR 101 101 51515 1 . LYS 102 102 51515 1 . PHE 103 103 51515 1 . VAL 104 104 51515 1 . ARG 105 105 51515 1 . ILE 106 106 51515 1 . GLN 107 107 51515 1 . PRO 108 108 51515 1 . GLY 109 109 51515 1 . GLN 110 110 51515 1 . THR 111 111 51515 1 . PHE 112 112 51515 1 . SER 113 113 51515 1 . VAL 114 114 51515 1 . LEU 115 115 51515 1 . ALA 116 116 51515 1 . CYS 117 117 51515 1 . TYR 118 118 51515 1 . ASN 119 119 51515 1 . GLY 120 120 51515 1 . SER 121 121 51515 1 . PRO 122 122 51515 1 . SER 123 123 51515 1 . GLY 124 124 51515 1 . VAL 125 125 51515 1 . TYR 126 126 51515 1 . GLN 127 127 51515 1 . CYS 128 128 51515 1 . ALA 129 129 51515 1 . MET 130 130 51515 1 . ARG 131 131 51515 1 . PRO 132 132 51515 1 . ASN 133 133 51515 1 . PHE 134 134 51515 1 . THR 135 135 51515 1 . ILE 136 136 51515 1 . LYS 137 137 51515 1 . GLY 138 138 51515 1 . SER 139 139 51515 1 . PHE 140 140 51515 1 . LEU 141 141 51515 1 . ASN 142 142 51515 1 . GLY 143 143 51515 1 . SER 144 144 51515 1 . CYS 145 145 51515 1 . GLY 146 146 51515 1 . SER 147 147 51515 1 . VAL 148 148 51515 1 . GLY 149 149 51515 1 . PHE 150 150 51515 1 . ASN 151 151 51515 1 . ILE 152 152 51515 1 . ASP 153 153 51515 1 . TYR 154 154 51515 1 . ASP 155 155 51515 1 . CYS 156 156 51515 1 . VAL 157 157 51515 1 . SER 158 158 51515 1 . PHE 159 159 51515 1 . CYS 160 160 51515 1 . TYR 161 161 51515 1 . MET 162 162 51515 1 . HIS 163 163 51515 1 . HIS 164 164 51515 1 . MET 165 165 51515 1 . GLU 166 166 51515 1 . LEU 167 167 51515 1 . PRO 168 168 51515 1 . THR 169 169 51515 1 . GLY 170 170 51515 1 . VAL 171 171 51515 1 . HIS 172 172 51515 1 . ALA 173 173 51515 1 . GLY 174 174 51515 1 . THR 175 175 51515 1 . ASP 176 176 51515 1 . LEU 177 177 51515 1 . GLU 178 178 51515 1 . GLY 179 179 51515 1 . ASN 180 180 51515 1 . PHE 181 181 51515 1 . TYR 182 182 51515 1 . GLY 183 183 51515 1 . PRO 184 184 51515 1 . PHE 185 185 51515 1 . VAL 186 186 51515 1 . ASP 187 187 51515 1 . ARG 188 188 51515 1 . GLN 189 189 51515 1 . THR 190 190 51515 1 . ALA 191 191 51515 1 . GLN 192 192 51515 1 . ALA 193 193 51515 1 . ALA 194 194 51515 1 . GLY 195 195 51515 1 . THR 196 196 51515 1 . ASP 197 197 51515 1 . THR 198 198 51515 1 . THR 199 199 51515 1 . ILE 200 200 51515 1 . THR 201 201 51515 1 . VAL 202 202 51515 1 . ASN 203 203 51515 1 . VAL 204 204 51515 1 . LEU 205 205 51515 1 . ALA 206 206 51515 1 . TRP 207 207 51515 1 . LEU 208 208 51515 1 . TYR 209 209 51515 1 . ALA 210 210 51515 1 . ALA 211 211 51515 1 . VAL 212 212 51515 1 . ILE 213 213 51515 1 . ASN 214 214 51515 1 . GLY 215 215 51515 1 . ASP 216 216 51515 1 . ARG 217 217 51515 1 . TRP 218 218 51515 1 . PHE 219 219 51515 1 . LEU 220 220 51515 1 . ASN 221 221 51515 1 . ARG 222 222 51515 1 . PHE 223 223 51515 1 . THR 224 224 51515 1 . THR 225 225 51515 1 . THR 226 226 51515 1 . LEU 227 227 51515 1 . ASN 228 228 51515 1 . ASP 229 229 51515 1 . PHE 230 230 51515 1 . ASN 231 231 51515 1 . LEU 232 232 51515 1 . VAL 233 233 51515 1 . ALA 234 234 51515 1 . MET 235 235 51515 1 . LYS 236 236 51515 1 . TYR 237 237 51515 1 . ASN 238 238 51515 1 . TYR 239 239 51515 1 . GLU 240 240 51515 1 . PRO 241 241 51515 1 . LEU 242 242 51515 1 . THR 243 243 51515 1 . GLN 244 244 51515 1 . ASP 245 245 51515 1 . HIS 246 246 51515 1 . VAL 247 247 51515 1 . ASP 248 248 51515 1 . ILE 249 249 51515 1 . LEU 250 250 51515 1 . GLY 251 251 51515 1 . PRO 252 252 51515 1 . LEU 253 253 51515 1 . SER 254 254 51515 1 . ALA 255 255 51515 1 . GLN 256 256 51515 1 . THR 257 257 51515 1 . GLY 258 258 51515 1 . ILE 259 259 51515 1 . ALA 260 260 51515 1 . VAL 261 261 51515 1 . LEU 262 262 51515 1 . ASP 263 263 51515 1 . MET 264 264 51515 1 . CYS 265 265 51515 1 . ALA 266 266 51515 1 . SER 267 267 51515 1 . LEU 268 268 51515 1 . LYS 269 269 51515 1 . GLU 270 270 51515 1 . LEU 271 271 51515 1 . LEU 272 272 51515 1 . GLN 273 273 51515 1 . ASN 274 274 51515 1 . GLY 275 275 51515 1 . MET 276 276 51515 1 . ASN 277 277 51515 1 . GLY 278 278 51515 1 . ARG 279 279 51515 1 . THR 280 280 51515 1 . ILE 281 281 51515 1 . LEU 282 282 51515 1 . GLY 283 283 51515 1 . SER 284 284 51515 1 . ALA 285 285 51515 1 . LEU 286 286 51515 1 . LEU 287 287 51515 1 . GLU 288 288 51515 1 . ASP 289 289 51515 1 . GLU 290 290 51515 1 . PHE 291 291 51515 1 . THR 292 292 51515 1 . PRO 293 293 51515 1 . PHE 294 294 51515 1 . ASP 295 295 51515 1 . VAL 296 296 51515 1 . VAL 297 297 51515 1 . ALA 298 298 51515 1 . GLN 299 299 51515 1 . CYS 300 300 51515 1 . SER 301 301 51515 1 . GLY 302 302 51515 1 . VAL 303 303 51515 1 . THR 304 304 51515 1 . PHE 305 305 51515 1 . GLN 306 306 51515 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51515 _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 . . . . . . . . . . . . 51515 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 51515 _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 . . pETMCSI . . . 51515 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51515 _Sample.ID 1 _Sample.Name 'SARS-CoV-2 main protease R298A mutant double labelled' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'SARS-CoV-2 Main Protease R298A mutant' '[U-13C; U-15N]' . . 1 $entity_1 . . 150 . . uM . . . . 51515 1 2 D2O 'natural abundance' . . . . . . 10 . . % . . . . 51515 1 3 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 51515 1 4 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 51515 1 5 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 51515 1 6 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 51515 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 51515 _Sample.ID 2 _Sample.Name 'SARS-CoV-2 main protease R298A mutant triple labelled' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'SARS-CoV-2 Main Protease R298A mutant' '[U-13C; U-15N; U-2H]' . . 1 $entity_1 . . 300 . . uM . . . . 51515 2 2 D2O 'natural abundance' . . . . . . 10 . . % . . . . 51515 2 3 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 51515 2 4 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 51515 2 5 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 51515 2 6 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 51515 2 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 51515 _Sample_condition_list.ID 1 _Sample_condition_list.Name '298 K and pH 7.0' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.15 . M 51515 1 pH 7.0 . pH 51515 1 pressure 1 . atm 51515 1 temperature 298 . K 51515 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51515 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51515 1 'data analysis' . 51515 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51515 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 51515 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51515 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '800 NMR' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 51515 _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' yes . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51515 1 2 '3D trHNCA' yes . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51515 1 3 '3D trHN(CO)CA' yes . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51515 1 4 '3D trHNCO' yes . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51515 1 5 '3D trHN(CA)CO' yes . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51515 1 6 '3D trHNCACB' yes . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51515 1 7 '3D NOESY-15N-HSQC' yes . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51515 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Experiment_name _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 '2D 1H-15N TROSY' Time_domain_data_.zip . 'Time-domain (raw spectral data)' . . 51515 1 2 '3D trHNCA' Time_domain_data_.zip . 'Time-domain (raw spectral data)' . . 51515 1 3 '3D trHN(CO)CA' Time_domain_data_.zip . 'Time-domain (raw spectral data)' . . 51515 1 4 '3D trHNCO' Time_domain_data_.zip . 'Time-domain (raw spectral data)' . . 51515 1 5 '3D trHN(CA)CO' Time_domain_data_.zip . 'Time-domain (raw spectral data)' . . 51515 1 6 '3D trHNCACB' Time_domain_data_.zip . 'Time-domain (raw spectral data)' . . 51515 1 7 '3D NOESY-15N-HSQC' Time_domain_data_.zip . 'Time-domain (raw spectral data)' . . 51515 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 51515 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Referencing parameters' _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 . . . . . 51515 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51515 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51515 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 51515 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Partial assignment of SARS-COV-2 main protease R298A mutant' _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' . . . 51515 1 2 '3D trHNCA' . . . 51515 1 3 '3D trHN(CO)CA' . . . 51515 1 4 '3D trHNCO' . . . 51515 1 5 '3D trHN(CA)CO' . . . 51515 1 6 '3D trHNCACB' . . . 51515 1 7 '3D NOESY-15N-HSQC' . . . 51515 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 . . 51515 1 2 $software_2 . . 51515 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 5 5 LYS H H 1 8.84 . . . . . . . . 5 Lys H . 51515 1 2 . 1 . 1 5 5 LYS C C 13 173.30 . . . . . . . . 5 Lys CO . 51515 1 3 . 1 . 1 5 5 LYS CA C 13 49.29 . . . . . . . . 5 Lys CA . 51515 1 4 . 1 . 1 5 5 LYS CB C 13 15.95 . . . . . . . . 5 Lys CB . 51515 1 5 . 1 . 1 5 5 LYS N N 15 132.60 . . . . . . . . 5 Lys N . 51515 1 6 . 1 . 1 6 6 MET H H 1 8.28 . . . . . . . . 6 Met H . 51515 1 7 . 1 . 1 6 6 MET C C 13 172.40 . . . . . . . . 6 Met CO . 51515 1 8 . 1 . 1 6 6 MET CA C 13 54.76 . . . . . . . . 6 Met CA . 51515 1 9 . 1 . 1 6 6 MET N N 15 122.76 . . . . . . . . 6 Met N . 51515 1 10 . 1 . 1 7 7 ALA H H 1 8.29 . . . . . . . . 7 Ala H . 51515 1 11 . 1 . 1 7 7 ALA CA C 13 48.94 . . . . . . . . 7 Ala CA . 51515 1 12 . 1 . 1 7 7 ALA N N 15 125.32 . . . . . . . . 7 Ala N . 51515 1 13 . 1 . 1 21 21 THR H H 1 9.07 . . . . . . . . 21 Thr H . 51515 1 14 . 1 . 1 21 21 THR C C 13 171.25 . . . . . . . . 21 Thr CO . 51515 1 15 . 1 . 1 21 21 THR CA C 13 57.95 . . . . . . . . 21 Thr CA . 51515 1 16 . 1 . 1 21 21 THR N N 15 123.33 . . . . . . . . 21 Thr N . 51515 1 17 . 1 . 1 22 22 CYS H H 1 8.69 . . . . . . . . 22 Cys H . 51515 1 18 . 1 . 1 22 22 CYS C C 13 172.07 . . . . . . . . 22 Cys CO . 51515 1 19 . 1 . 1 22 22 CYS CA C 13 55.41 . . . . . . . . 22 Cys CA . 51515 1 20 . 1 . 1 22 22 CYS N N 15 127.58 . . . . . . . . 22 Cys N . 51515 1 21 . 1 . 1 23 23 GLY H H 1 9.11 . . . . . . . . 23 Gly H . 51515 1 22 . 1 . 1 23 23 GLY C C 13 172.08 . . . . . . . . 23 Gly CO . 51515 1 23 . 1 . 1 23 23 GLY CA C 13 43.74 . . . . . . . . 23 Gly CA . 51515 1 24 . 1 . 1 23 23 GLY N N 15 119.91 . . . . . . . . 23 Gly N . 51515 1 25 . 1 . 1 24 24 THR H H 1 8.66 . . . . . . . . 24 Thr H . 51515 1 26 . 1 . 1 24 24 THR C C 13 172.34 . . . . . . . . 24 Thr CO . 51515 1 27 . 1 . 1 24 24 THR CA C 13 58.40 . . . . . . . . 24 Thr CA . 51515 1 28 . 1 . 1 24 24 THR N N 15 117.90 . . . . . . . . 24 Thr N . 51515 1 29 . 1 . 1 25 25 THR H H 1 8.01 . . . . . . . . 25 Thr H . 51515 1 30 . 1 . 1 25 25 THR C C 13 169.51 . . . . . . . . 25 Thr CO . 51515 1 31 . 1 . 1 25 25 THR CA C 13 59.70 . . . . . . . . 25 Thr CA . 51515 1 32 . 1 . 1 25 25 THR CB C 13 66.51 . . . . . . . . 25 Thr CB . 51515 1 33 . 1 . 1 25 25 THR N N 15 122.53 . . . . . . . . 25 Thr N . 51515 1 34 . 1 . 1 26 26 THR H H 1 8.45 . . . . . . . . 26 Thr H . 51515 1 35 . 1 . 1 26 26 THR CA C 13 57.99 . . . . . . . . 26 Thr CA . 51515 1 36 . 1 . 1 26 26 THR CB C 13 67.94 . . . . . . . . 26 Thr CB . 51515 1 37 . 1 . 1 26 26 THR N N 15 123.62 . . . . . . . . 26 Thr N . 51515 1 38 . 1 . 1 40 40 ARG C C 13 171.85 . . . . . . . . 40 Arg CO . 51515 1 39 . 1 . 1 41 41 HIS H H 1 8.01 . . . . . . . . 41 His H . 51515 1 40 . 1 . 1 41 41 HIS C C 13 174.27 . . . . . . . . 41 His CO . 51515 1 41 . 1 . 1 41 41 HIS CA C 13 52.43 . . . . . . . . 41 His CA . 51515 1 42 . 1 . 1 41 41 HIS N N 15 122.59 . . . . . . . . 41 His N . 51515 1 43 . 1 . 1 42 42 VAL H H 1 7.91 . . . . . . . . 42 Val H . 51515 1 44 . 1 . 1 42 42 VAL C C 13 171.68 . . . . . . . . 42 Val CO . 51515 1 45 . 1 . 1 42 42 VAL CA C 13 55.13 . . . . . . . . 42 Val CA . 51515 1 46 . 1 . 1 42 42 VAL N N 15 119.88 . . . . . . . . 42 Val N . 51515 1 47 . 1 . 1 43 43 ILE H H 1 7.31 . . . . . . . . 43 Ile H . 51515 1 48 . 1 . 1 43 43 ILE C C 13 172.84 . . . . . . . . 43 Ile CO . 51515 1 49 . 1 . 1 43 43 ILE CA C 13 59.08 . . . . . . . . 43 Ile CA . 51515 1 50 . 1 . 1 43 43 ILE N N 15 110.36 . . . . . . . . 43 Ile N . 51515 1 51 . 1 . 1 44 44 CYS H H 1 7.89 . . . . . . . . 44 Cys H . 51515 1 52 . 1 . 1 44 44 CYS C C 13 173.81 . . . . . . . . 44 Cys CO . 51515 1 53 . 1 . 1 44 44 CYS CA C 13 54.79 . . . . . . . . 44 Cys CA . 51515 1 54 . 1 . 1 44 44 CYS CB C 13 31.31 . . . . . . . . 44 Cys CB . 51515 1 55 . 1 . 1 44 44 CYS N N 15 120.78 . . . . . . . . 44 Cys N . 51515 1 56 . 1 . 1 45 45 THR H H 1 9.21 . . . . . . . . 45 Thr H . 51515 1 57 . 1 . 1 45 45 THR C C 13 173.47 . . . . . . . . 45 Thr CO . 51515 1 58 . 1 . 1 45 45 THR CA C 13 58.21 . . . . . . . . 45 Thr CA . 51515 1 59 . 1 . 1 45 45 THR CB C 13 68.28 . . . . . . . . 45 Thr CB . 51515 1 60 . 1 . 1 45 45 THR N N 15 116.10 . . . . . . . . 45 Thr N . 51515 1 61 . 1 . 1 46 46 SER H H 1 8.70 . . . . . . . . 46 Ser H . 51515 1 62 . 1 . 1 46 46 SER N N 15 116.27 . . . . . . . . 46 Ser N . 51515 1 63 . 1 . 1 48 48 ASP H H 1 8.44 . . . . . . . . 48 Asp H . 51515 1 64 . 1 . 1 48 48 ASP C C 13 175.61 . . . . . . . . 48 Asp CO . 51515 1 65 . 1 . 1 48 48 ASP CA C 13 49.78 . . . . . . . . 48 Asp CA . 51515 1 66 . 1 . 1 48 48 ASP CB C 13 35.32 . . . . . . . . 48 Asp CB . 51515 1 67 . 1 . 1 48 48 ASP N N 15 123.28 . . . . . . . . 48 Asp N . 51515 1 68 . 1 . 1 49 49 MET H H 1 7.16 . . . . . . . . 49 Met H . 51515 1 69 . 1 . 1 49 49 MET CA C 13 52.70 . . . . . . . . 49 Met CA . 51515 1 70 . 1 . 1 49 49 MET CB C 13 26.14 . . . . . . . . 49 Met CB . 51515 1 71 . 1 . 1 49 49 MET N N 15 114.10 . . . . . . . . 49 Met N . 51515 1 72 . 1 . 1 50 50 LEU H H 1 7.30 . . . . . . . . 50 Leu H . 51515 1 73 . 1 . 1 50 50 LEU CA C 13 54.41 . . . . . . . . 50 Leu CA . 51515 1 74 . 1 . 1 50 50 LEU N N 15 120.14 . . . . . . . . 50 Leu N . 51515 1 75 . 1 . 1 53 53 ASN H H 1 8.32 . . . . . . . . 53 Asn H . 51515 1 76 . 1 . 1 53 53 ASN C C 13 172.76 . . . . . . . . 53 Asn CO . 51515 1 77 . 1 . 1 53 53 ASN CA C 13 47.88 . . . . . . . . 53 Asn CA . 51515 1 78 . 1 . 1 53 53 ASN N N 15 122.23 . . . . . . . . 53 Asn N . 51515 1 79 . 1 . 1 54 54 TYR H H 1 8.12 . . . . . . . . 54 Tyr H . 51515 1 80 . 1 . 1 54 54 TYR C C 13 174.52 . . . . . . . . 54 Tyr CO . 51515 1 81 . 1 . 1 54 54 TYR CA C 13 61.55 . . . . . . . . 54 Tyr CA . 51515 1 82 . 1 . 1 54 54 TYR N N 15 120.79 . . . . . . . . 54 Tyr N . 51515 1 83 . 1 . 1 55 55 GLU H H 1 8.51 . . . . . . . . 55 Glu H . 51515 1 84 . 1 . 1 55 55 GLU C C 13 176.14 . . . . . . . . 55 Glu CO . 51515 1 85 . 1 . 1 55 55 GLU CA C 13 57.40 . . . . . . . . 55 Glu CA . 51515 1 86 . 1 . 1 55 55 GLU CB C 13 25.32 . . . . . . . . 55 Glu CB . 51515 1 87 . 1 . 1 55 55 GLU N N 15 117.59 . . . . . . . . 55 Glu N . 51515 1 88 . 1 . 1 56 56 ASP H H 1 7.15 . . . . . . . . 56 Asp H . 51515 1 89 . 1 . 1 56 56 ASP C C 13 175.46 . . . . . . . . 56 Asp CO . 51515 1 90 . 1 . 1 56 56 ASP CA C 13 53.64 . . . . . . . . 56 Asp CA . 51515 1 91 . 1 . 1 56 56 ASP CB C 13 38.74 . . . . . . . . 56 Asp CB . 51515 1 92 . 1 . 1 56 56 ASP N N 15 119.28 . . . . . . . . 56 Asp N . 51515 1 93 . 1 . 1 57 57 LEU H H 1 8.18 . . . . . . . . 57 Leu H . 51515 1 94 . 1 . 1 57 57 LEU C C 13 177.61 . . . . . . . . 57 Leu CO . 51515 1 95 . 1 . 1 57 57 LEU CA C 13 54.40 . . . . . . . . 57 Leu CA . 51515 1 96 . 1 . 1 57 57 LEU N N 15 118.16 . . . . . . . . 57 Leu N . 51515 1 97 . 1 . 1 58 58 LEU H H 1 8.21 . . . . . . . . 58 Leu H . 51515 1 98 . 1 . 1 58 58 LEU C C 13 176.89 . . . . . . . . 58 Leu CO . 51515 1 99 . 1 . 1 58 58 LEU CA C 13 54.56 . . . . . . . . 58 Leu CA . 51515 1 100 . 1 . 1 58 58 LEU CB C 13 38.28 . . . . . . . . 58 Leu CB . 51515 1 101 . 1 . 1 58 58 LEU N N 15 119.05 . . . . . . . . 58 Leu N . 51515 1 102 . 1 . 1 59 59 ILE H H 1 7.32 . . . . . . . . 59 Ile H . 51515 1 103 . 1 . 1 59 59 ILE C C 13 174.50 . . . . . . . . 59 Ile CO . 51515 1 104 . 1 . 1 59 59 ILE CA C 13 60.39 . . . . . . . . 59 Ile CA . 51515 1 105 . 1 . 1 59 59 ILE CB C 13 34.97 . . . . . . . . 59 Ile CB . 51515 1 106 . 1 . 1 59 59 ILE N N 15 117.36 . . . . . . . . 59 Ile N . 51515 1 107 . 1 . 1 60 60 ARG H H 1 7.01 . . . . . . . . 60 Arg H . 51515 1 108 . 1 . 1 60 60 ARG C C 13 173.98 . . . . . . . . 60 Arg CO . 51515 1 109 . 1 . 1 60 60 ARG CA C 13 53.42 . . . . . . . . 60 Arg CA . 51515 1 110 . 1 . 1 60 60 ARG CB C 13 26.76 . . . . . . . . 60 Arg CB . 51515 1 111 . 1 . 1 60 60 ARG N N 15 117.31 . . . . . . . . 60 Arg N . 51515 1 112 . 1 . 1 61 61 LYS H H 1 7.56 . . . . . . . . 61 Lys H . 51515 1 113 . 1 . 1 61 61 LYS CA C 13 50.60 . . . . . . . . 61 Lys CA . 51515 1 114 . 1 . 1 61 61 LYS CB C 13 29.54 . . . . . . . . 61 Lys CB . 51515 1 115 . 1 . 1 61 61 LYS N N 15 119.17 . . . . . . . . 61 Lys N . 51515 1 116 . 1 . 1 64 64 HIS H H 1 8.57 . . . . . . . . 64 His H . 51515 1 117 . 1 . 1 64 64 HIS CA C 13 53.84 . . . . . . . . 64 His CA . 51515 1 118 . 1 . 1 64 64 HIS N N 15 118.46 . . . . . . . . 64 His N . 51515 1 119 . 1 . 1 65 65 ASN H H 1 7.75 . . . . . . . . 65 Asn H . 51515 1 120 . 1 . 1 65 65 ASN CA C 13 51.72 . . . . . . . . 65 Asn CA . 51515 1 121 . 1 . 1 65 65 ASN N N 15 116.41 . . . . . . . . 65 Asn N . 51515 1 122 . 1 . 1 66 66 PHE H H 1 7.28 . . . . . . . . 66 Phe H . 51515 1 123 . 1 . 1 66 66 PHE C C 13 170.64 . . . . . . . . 66 Phe CO . 51515 1 124 . 1 . 1 66 66 PHE CA C 13 54.10 . . . . . . . . 66 Phe CA . 51515 1 125 . 1 . 1 66 66 PHE CB C 13 38.02 . . . . . . . . 66 Phe CB . 51515 1 126 . 1 . 1 66 66 PHE N N 15 117.36 . . . . . . . . 66 Phe N . 51515 1 127 . 1 . 1 67 67 LEU H H 1 8.80 . . . . . . . . 67 Leu H . 51515 1 128 . 1 . 1 67 67 LEU C C 13 173.04 . . . . . . . . 67 Leu CO . 51515 1 129 . 1 . 1 67 67 LEU CA C 13 50.53 . . . . . . . . 67 Leu CA . 51515 1 130 . 1 . 1 67 67 LEU N N 15 125.86 . . . . . . . . 67 Leu N . 51515 1 131 . 1 . 1 68 68 VAL H H 1 8.92 . . . . . . . . 68 Val H . 51515 1 132 . 1 . 1 68 68 VAL C C 13 171.53 . . . . . . . . 68 Val CO . 51515 1 133 . 1 . 1 68 68 VAL CA C 13 57.49 . . . . . . . . 68 Val CA . 51515 1 134 . 1 . 1 68 68 VAL CB C 13 29.06 . . . . . . . . 68 Val CB . 51515 1 135 . 1 . 1 68 68 VAL N N 15 127.96 . . . . . . . . 68 Val N . 51515 1 136 . 1 . 1 69 69 GLN H H 1 8.76 . . . . . . . . 69 Gln H . 51515 1 137 . 1 . 1 69 69 GLN C C 13 171.10 . . . . . . . . 69 Gln CO . 51515 1 138 . 1 . 1 69 69 GLN CA C 13 51.23 . . . . . . . . 69 Gln CA . 51515 1 139 . 1 . 1 69 69 GLN CB C 13 28.97 . . . . . . . . 69 Gln CB . 51515 1 140 . 1 . 1 69 69 GLN N N 15 126.52 . . . . . . . . 69 Gln N . 51515 1 141 . 1 . 1 70 70 ALA H H 1 8.90 . . . . . . . . 70 Ala H . 51515 1 142 . 1 . 1 70 70 ALA C C 13 174.54 . . . . . . . . 70 Ala CO . 51515 1 143 . 1 . 1 70 70 ALA CA C 13 46.81 . . . . . . . . 70 Ala CA . 51515 1 144 . 1 . 1 70 70 ALA N N 15 132.00 . . . . . . . . 70 Ala N . 51515 1 145 . 1 . 1 71 71 GLY H H 1 8.90 . . . . . . . . 71 Gly H . 51515 1 146 . 1 . 1 71 71 GLY CA C 13 44.22 . . . . . . . . 71 Gly CA . 51515 1 147 . 1 . 1 71 71 GLY N N 15 115.60 . . . . . . . . 71 Gly N . 51515 1 148 . 1 . 1 73 73 VAL H H 1 7.72 . . . . . . . . 73 Val H . 51515 1 149 . 1 . 1 73 73 VAL C C 13 171.57 . . . . . . . . 73 Val CO . 51515 1 150 . 1 . 1 73 73 VAL CA C 13 58.70 . . . . . . . . 73 Val CA . 51515 1 151 . 1 . 1 73 73 VAL N N 15 121.10 . . . . . . . . 73 Val N . 51515 1 152 . 1 . 1 74 74 GLN H H 1 8.38 . . . . . . . . 74 Gln H . 51515 1 153 . 1 . 1 74 74 GLN C C 13 173.07 . . . . . . . . 74 Gln CO . 51515 1 154 . 1 . 1 74 74 GLN CA C 13 51.71 . . . . . . . . 74 Gln CA . 51515 1 155 . 1 . 1 74 74 GLN CB C 13 25.64 . . . . . . . . 74 Gln CB . 51515 1 156 . 1 . 1 74 74 GLN N N 15 125.98 . . . . . . . . 74 Gln N . 51515 1 157 . 1 . 1 75 75 LEU H H 1 8.21 . . . . . . . . 75 Leu H . 51515 1 158 . 1 . 1 75 75 LEU C C 13 173.07 . . . . . . . . 75 Leu CO . 51515 1 159 . 1 . 1 75 75 LEU CA C 13 49.87 . . . . . . . . 75 Leu CA . 51515 1 160 . 1 . 1 75 75 LEU CB C 13 38.89 . . . . . . . . 75 Leu CB . 51515 1 161 . 1 . 1 75 75 LEU N N 15 126.15 . . . . . . . . 75 Leu N . 51515 1 162 . 1 . 1 76 76 ARG H H 1 8.27 . . . . . . . . 76 Arg H . 51515 1 163 . 1 . 1 76 76 ARG C C 13 172.37 . . . . . . . . 76 Arg CO . 51515 1 164 . 1 . 1 76 76 ARG CA C 13 53.25 . . . . . . . . 76 Arg CA . 51515 1 165 . 1 . 1 76 76 ARG CB C 13 27.53 . . . . . . . . 76 Arg CB . 51515 1 166 . 1 . 1 76 76 ARG N N 15 124.63 . . . . . . . . 76 Arg N . 51515 1 167 . 1 . 1 77 77 VAL H H 1 8.08 . . . . . . . . 77 Val H . 51515 1 168 . 1 . 1 77 77 VAL CA C 13 59.72 . . . . . . . . 77 Val CA . 51515 1 169 . 1 . 1 77 77 VAL N N 15 126.15 . . . . . . . . 77 Val N . 51515 1 170 . 1 . 1 78 78 ILE H H 1 9.14 . . . . . . . . 78 Ile H . 51515 1 171 . 1 . 1 78 78 ILE C C 13 173.25 . . . . . . . . 78 Ile CO . 51515 1 172 . 1 . 1 78 78 ILE N N 15 121.11 . . . . . . . . 78 Ile N . 51515 1 173 . 1 . 1 79 79 GLY H H 1 7.60 . . . . . . . . 79 Gly H . 51515 1 174 . 1 . 1 79 79 GLY CA C 13 42.56 . . . . . . . . 79 Gly CA . 51515 1 175 . 1 . 1 79 79 GLY N N 15 111.97 . . . . . . . . 79 Gly N . 51515 1 176 . 1 . 1 81 81 SER H H 1 8.39 . . . . . . . . 81 Ser H . 51515 1 177 . 1 . 1 81 81 SER N N 15 113.50 . . . . . . . . 81 Ser N . 51515 1 178 . 1 . 1 82 82 MET H H 1 8.82 . . . . . . . . 82 Met H . 51515 1 179 . 1 . 1 82 82 MET C C 13 171.74 . . . . . . . . 82 Met CO . 51515 1 180 . 1 . 1 82 82 MET CA C 13 51.95 . . . . . . . . 82 Met CA . 51515 1 181 . 1 . 1 82 82 MET CB C 13 32.51 . . . . . . . . 82 Met CB . 51515 1 182 . 1 . 1 82 82 MET N N 15 121.67 . . . . . . . . 82 Met N . 51515 1 183 . 1 . 1 83 83 GLN H H 1 8.92 . . . . . . . . 83 Gln H . 51515 1 184 . 1 . 1 83 83 GLN C C 13 170.49 . . . . . . . . 83 Gln CO . 51515 1 185 . 1 . 1 83 83 GLN CA C 13 51.16 . . . . . . . . 83 Gln CA . 51515 1 186 . 1 . 1 83 83 GLN N N 15 128.49 . . . . . . . . 83 Gln N . 51515 1 187 . 1 . 1 84 84 ASN H H 1 8.99 . . . . . . . . 84 Asn H . 51515 1 188 . 1 . 1 84 84 ASN C C 13 172.28 . . . . . . . . 84 Asn CO . 51515 1 189 . 1 . 1 84 84 ASN CA C 13 52.63 . . . . . . . . 84 Asn CA . 51515 1 190 . 1 . 1 84 84 ASN N N 15 124.19 . . . . . . . . 84 Asn N . 51515 1 191 . 1 . 1 85 85 CYS H H 1 8.38 . . . . . . . . 85 Cys H . 51515 1 192 . 1 . 1 85 85 CYS CA C 13 56.30 . . . . . . . . 85 Cys CA . 51515 1 193 . 1 . 1 85 85 CYS N N 15 117.74 . . . . . . . . 85 Cys N . 51515 1 194 . 1 . 1 91 91 VAL H H 1 8.72 . . . . . . . . 91 Val H . 51515 1 195 . 1 . 1 91 91 VAL C C 13 173.40 . . . . . . . . 91 Val CO . 51515 1 196 . 1 . 1 91 91 VAL N N 15 120.09 . . . . . . . . 91 Val N . 51515 1 197 . 1 . 1 92 92 ASP H H 1 8.07 . . . . . . . . 92 Asp H . 51515 1 198 . 1 . 1 92 92 ASP C C 13 172.72 . . . . . . . . 92 Asp CO . 51515 1 199 . 1 . 1 92 92 ASP CA C 13 51.70 . . . . . . . . 92 Asp CA . 51515 1 200 . 1 . 1 92 92 ASP CB C 13 37.72 . . . . . . . . 92 Asp CB . 51515 1 201 . 1 . 1 92 92 ASP N N 15 117.55 . . . . . . . . 92 Asp N . 51515 1 202 . 1 . 1 93 93 THR H H 1 6.82 . . . . . . . . 93 Thr H . 51515 1 203 . 1 . 1 93 93 THR C C 13 169.25 . . . . . . . . 93 Thr CO . 51515 1 204 . 1 . 1 93 93 THR CA C 13 58.01 . . . . . . . . 93 Thr CA . 51515 1 205 . 1 . 1 93 93 THR CB C 13 69.51 . . . . . . . . 93 Thr CB . 51515 1 206 . 1 . 1 93 93 THR N N 15 114.18 . . . . . . . . 93 Thr N . 51515 1 207 . 1 . 1 94 94 ALA H H 1 8.52 . . . . . . . . 94 Ala H . 51515 1 208 . 1 . 1 94 94 ALA C C 13 175.00 . . . . . . . . 94 Ala CO . 51515 1 209 . 1 . 1 94 94 ALA CA C 13 46.79 . . . . . . . . 94 Ala CA . 51515 1 210 . 1 . 1 94 94 ALA CB C 13 15.31 . . . . . . . . 94 Ala CB . 51515 1 211 . 1 . 1 94 94 ALA N N 15 127.91 . . . . . . . . 94 Ala N . 51515 1 212 . 1 . 1 95 95 ASN H H 1 7.93 . . . . . . . . 95 Asn H . 51515 1 213 . 1 . 1 95 95 ASN CA C 13 47.30 . . . . . . . . 95 Asn CA . 51515 1 214 . 1 . 1 95 95 ASN CB C 13 31.31 . . . . . . . . 95 Asn CB . 51515 1 215 . 1 . 1 95 95 ASN N N 15 121.27 . . . . . . . . 95 Asn N . 51515 1 216 . 1 . 1 98 98 THR H H 1 6.87 . . . . . . . . 98 Thr H . 51515 1 217 . 1 . 1 98 98 THR N N 15 118.32 . . . . . . . . 98 Thr N . 51515 1 218 . 1 . 1 100 100 LYS H H 1 8.20 . . . . . . . . 100 Lys H . 51515 1 219 . 1 . 1 100 100 LYS C C 13 174.20 . . . . . . . . 100 Lys CO . 51515 1 220 . 1 . 1 100 100 LYS CA C 13 54.99 . . . . . . . . 100 Lys CA . 51515 1 221 . 1 . 1 100 100 LYS CB C 13 28.06 . . . . . . . . 100 Lys CB . 51515 1 222 . 1 . 1 100 100 LYS N N 15 121.03 . . . . . . . . 100 Lys N . 51515 1 223 . 1 . 1 101 101 TYR H H 1 8.04 . . . . . . . . 101 Tyr H . 51515 1 224 . 1 . 1 101 101 TYR CA C 13 53.33 . . . . . . . . 101 Tyr CA . 51515 1 225 . 1 . 1 101 101 TYR CB C 13 39.59 . . . . . . . . 101 Tyr CB . 51515 1 226 . 1 . 1 101 101 TYR N N 15 122.01 . . . . . . . . 101 Tyr N . 51515 1 227 . 1 . 1 102 102 LYS H H 1 8.75 . . . . . . . . 102 Lys H . 51515 1 228 . 1 . 1 102 102 LYS CA C 13 51.77 . . . . . . . . 102 Lys CA . 51515 1 229 . 1 . 1 102 102 LYS CB C 13 33.02 . . . . . . . . 102 Lys CB . 51515 1 230 . 1 . 1 102 102 LYS N N 15 118.34 . . . . . . . . 102 Lys N . 51515 1 231 . 1 . 1 103 103 PHE H H 1 8.72 . . . . . . . . 103 Phe H . 51515 1 232 . 1 . 1 103 103 PHE C C 13 173.18 . . . . . . . . 103 Phe CO . 51515 1 233 . 1 . 1 103 103 PHE CA C 13 50.11 . . . . . . . . 103 Phe CA . 51515 1 234 . 1 . 1 103 103 PHE N N 15 122.41 . . . . . . . . 103 Phe N . 51515 1 235 . 1 . 1 104 104 VAL H H 1 8.42 . . . . . . . . 104 Val H . 51515 1 236 . 1 . 1 104 104 VAL C C 13 170.65 . . . . . . . . 104 Val CO . 51515 1 237 . 1 . 1 104 104 VAL CA C 13 56.37 . . . . . . . . 104 Val CA . 51515 1 238 . 1 . 1 104 104 VAL CB C 13 32.51 . . . . . . . . 104 Val CB . 51515 1 239 . 1 . 1 104 104 VAL N N 15 118.66 . . . . . . . . 104 Val N . 51515 1 240 . 1 . 1 105 105 ARG H H 1 8.32 . . . . . . . . 105 Arg H . 51515 1 241 . 1 . 1 105 105 ARG CA C 13 51.57 . . . . . . . . 105 Arg CA . 51515 1 242 . 1 . 1 105 105 ARG CB C 13 28.65 . . . . . . . . 105 Arg CB . 51515 1 243 . 1 . 1 105 105 ARG N N 15 123.73 . . . . . . . . 105 Arg N . 51515 1 244 . 1 . 1 106 106 ILE H H 1 8.16 . . . . . . . . 106 Ile H . 51515 1 245 . 1 . 1 106 106 ILE CA C 13 60.11 . . . . . . . . 106 Ile CA . 51515 1 246 . 1 . 1 106 106 ILE CB C 13 37.98 . . . . . . . . 106 Ile CB . 51515 1 247 . 1 . 1 106 106 ILE N N 15 123.25 . . . . . . . . 106 Ile N . 51515 1 248 . 1 . 1 111 111 THR H H 1 8.35 . . . . . . . . 111 Thr H . 51515 1 249 . 1 . 1 111 111 THR N N 15 120.13 . . . . . . . . 111 Thr N . 51515 1 250 . 1 . 1 120 120 GLY H H 1 8.46 . . . . . . . . 120 Gly H . 51515 1 251 . 1 . 1 120 120 GLY C C 13 170.66 . . . . . . . . 120 Gly CO . 51515 1 252 . 1 . 1 120 120 GLY CA C 13 42.15 . . . . . . . . 120 Gly CA . 51515 1 253 . 1 . 1 120 120 GLY N N 15 104.34 . . . . . . . . 120 Gly N . 51515 1 254 . 1 . 1 121 121 SER H H 1 7.57 . . . . . . . . 121 Ser H . 51515 1 255 . 1 . 1 121 121 SER CA C 13 52.41 . . . . . . . . 121 Ser CA . 51515 1 256 . 1 . 1 121 121 SER CB C 13 61.12 . . . . . . . . 121 Ser CB . 51515 1 257 . 1 . 1 121 121 SER N N 15 116.15 . . . . . . . . 121 Ser N . 51515 1 258 . 1 . 1 124 124 GLY H H 1 7.48 . . . . . . . . 124 Gly H . 51515 1 259 . 1 . 1 124 124 GLY CA C 13 41.68 . . . . . . . . 124 Gly CA . 51515 1 260 . 1 . 1 124 124 GLY N N 15 108.12 . . . . . . . . 124 Gly N . 51515 1 261 . 1 . 1 128 128 CYS H H 1 8.70 . . . . . . . . 128 Cys H . 51515 1 262 . 1 . 1 128 128 CYS C C 13 167.59 . . . . . . . . 128 Cys CO . 51515 1 263 . 1 . 1 128 128 CYS CA C 13 53.70 . . . . . . . . 128 Cys CA . 51515 1 264 . 1 . 1 128 128 CYS CB C 13 28.36 . . . . . . . . 128 Cys CB . 51515 1 265 . 1 . 1 128 128 CYS N N 15 121.41 . . . . . . . . 128 Cys N . 51515 1 266 . 1 . 1 129 129 ALA H H 1 7.45 . . . . . . . . 129 Ala H . 51515 1 267 . 1 . 1 129 129 ALA C C 13 174.38 . . . . . . . . 129 Ala CO . 51515 1 268 . 1 . 1 129 129 ALA CA C 13 48.16 . . . . . . . . 129 Ala CA . 51515 1 269 . 1 . 1 129 129 ALA CB C 13 18.89 . . . . . . . . 129 Ala CB . 51515 1 270 . 1 . 1 129 129 ALA N N 15 117.25 . . . . . . . . 129 Ala N . 51515 1 271 . 1 . 1 130 130 MET H H 1 9.02 . . . . . . . . 130 Met H . 51515 1 272 . 1 . 1 130 130 MET CA C 13 53.49 . . . . . . . . 130 Met CA . 51515 1 273 . 1 . 1 130 130 MET N N 15 120.17 . . . . . . . . 130 Met N . 51515 1 274 . 1 . 1 135 135 THR H H 1 7.29 . . . . . . . . 135 Thr H . 51515 1 275 . 1 . 1 135 135 THR C C 13 170.99 . . . . . . . . 135 Thr CO . 51515 1 276 . 1 . 1 135 135 THR CA C 13 57.50 . . . . . . . . 135 Thr CA . 51515 1 277 . 1 . 1 135 135 THR CB C 13 69.98 . . . . . . . . 135 Thr CB . 51515 1 278 . 1 . 1 135 135 THR N N 15 107.29 . . . . . . . . 135 Thr N . 51515 1 279 . 1 . 1 136 136 ILE H H 1 7.98 . . . . . . . . 136 Ile H . 51515 1 280 . 1 . 1 136 136 ILE C C 13 172.66 . . . . . . . . 136 Ile CO . 51515 1 281 . 1 . 1 136 136 ILE CA C 13 56.91 . . . . . . . . 136 Ile CA . 51515 1 282 . 1 . 1 136 136 ILE CB C 13 38.87 . . . . . . . . 136 Ile CB . 51515 1 283 . 1 . 1 136 136 ILE N N 15 117.00 . . . . . . . . 136 Ile N . 51515 1 284 . 1 . 1 137 137 LYS H H 1 8.44 . . . . . . . . 137 Lys H . 51515 1 285 . 1 . 1 137 137 LYS C C 13 172.41 . . . . . . . . 137 Lys CO . 51515 1 286 . 1 . 1 137 137 LYS CA C 13 51.72 . . . . . . . . 137 Lys CA . 51515 1 287 . 1 . 1 137 137 LYS CB C 13 30.11 . . . . . . . . 137 Lys CB . 51515 1 288 . 1 . 1 137 137 LYS N N 15 127.55 . . . . . . . . 137 Lys N . 51515 1 289 . 1 . 1 138 138 GLY H H 1 8.56 . . . . . . . . 138 Gly H . 51515 1 290 . 1 . 1 138 138 GLY N N 15 114.13 . . . . . . . . 138 Gly N . 51515 1 291 . 1 . 1 143 143 GLY H H 1 9.78 . . . . . . . . 143 Gly H . 51515 1 292 . 1 . 1 143 143 GLY CA C 13 43.29 . . . . . . . . 143 Gly CA . 51515 1 293 . 1 . 1 143 143 GLY N N 15 110.58 . . . . . . . . 143 Gly N . 51515 1 294 . 1 . 1 152 152 ILE H H 1 7.92 . . . . . . . . 152 Ile H . 51515 1 295 . 1 . 1 152 152 ILE N N 15 122.15 . . . . . . . . 152 Ile N . 51515 1 296 . 1 . 1 154 154 TYR H H 1 8.72 . . . . . . . . 154 Tyr H . 51515 1 297 . 1 . 1 154 154 TYR C C 13 171.80 . . . . . . . . 154 Tyr CO . 51515 1 298 . 1 . 1 154 154 TYR CA C 13 57.43 . . . . . . . . 154 Tyr CA . 51515 1 299 . 1 . 1 154 154 TYR N N 15 122.46 . . . . . . . . 154 Tyr N . 51515 1 300 . 1 . 1 155 155 ASP H H 1 8.32 . . . . . . . . 155 Asp H . 51515 1 301 . 1 . 1 155 155 ASP C C 13 171.86 . . . . . . . . 155 Asp CO . 51515 1 302 . 1 . 1 155 155 ASP N N 15 119.47 . . . . . . . . 155 Asp N . 51515 1 303 . 1 . 1 156 156 CYS H H 1 7.84 . . . . . . . . 156 Cys H . 51515 1 304 . 1 . 1 156 156 CYS C C 13 171.04 . . . . . . . . 156 Cys CO . 51515 1 305 . 1 . 1 156 156 CYS CA C 13 54.40 . . . . . . . . 156 Cys CA . 51515 1 306 . 1 . 1 156 156 CYS CB C 13 25.73 . . . . . . . . 156 Cys CB . 51515 1 307 . 1 . 1 156 156 CYS N N 15 119.15 . . . . . . . . 156 Cys N . 51515 1 308 . 1 . 1 157 157 VAL H H 1 9.03 . . . . . . . . 157 Val H . 51515 1 309 . 1 . 1 157 157 VAL CA C 13 59.15 . . . . . . . . 157 Val CA . 51515 1 310 . 1 . 1 157 157 VAL CB C 13 28.32 . . . . . . . . 157 Val CB . 51515 1 311 . 1 . 1 157 157 VAL N N 15 130.79 . . . . . . . . 157 Val N . 51515 1 312 . 1 . 1 183 183 GLY H H 1 8.85 . . . . . . . . 183 Gly H . 51515 1 313 . 1 . 1 183 183 GLY CA C 13 42.48 . . . . . . . . 183 Gly CA . 51515 1 314 . 1 . 1 183 183 GLY N N 15 103.24 . . . . . . . . 183 Gly N . 51515 1 315 . 1 . 1 188 188 ARG H H 1 7.71 . . . . . . . . 188 Arg H . 51515 1 316 . 1 . 1 188 188 ARG CA C 13 52.92 . . . . . . . . 188 Arg CA . 51515 1 317 . 1 . 1 188 188 ARG N N 15 117.15 . . . . . . . . 188 Arg N . 51515 1 318 . 1 . 1 198 198 THR H H 1 7.68 . . . . . . . . 198 Thr H . 51515 1 319 . 1 . 1 198 198 THR C C 13 171.25 . . . . . . . . 198 Thr CO . 51515 1 320 . 1 . 1 198 198 THR CA C 13 58.83 . . . . . . . . 198 Thr CA . 51515 1 321 . 1 . 1 198 198 THR CB C 13 67.14 . . . . . . . . 198 Thr CB . 51515 1 322 . 1 . 1 198 198 THR N N 15 117.31 . . . . . . . . 198 Thr N . 51515 1 323 . 1 . 1 199 199 THR H H 1 8.15 . . . . . . . . 199 Thr H . 51515 1 324 . 1 . 1 199 199 THR C C 13 171.25 . . . . . . . . 199 Thr CO . 51515 1 325 . 1 . 1 199 199 THR CA C 13 60.10 . . . . . . . . 199 Thr CA . 51515 1 326 . 1 . 1 199 199 THR N N 15 123.22 . . . . . . . . 199 Thr N . 51515 1 327 . 1 . 1 200 200 ILE H H 1 9.52 . . . . . . . . 200 Ile H . 51515 1 328 . 1 . 1 200 200 ILE CA C 13 57.99 . . . . . . . . 200 Ile CA . 51515 1 329 . 1 . 1 200 200 ILE CB C 13 31.99 . . . . . . . . 200 Ile CB . 51515 1 330 . 1 . 1 200 200 ILE N N 15 128.50 . . . . . . . . 200 Ile N . 51515 1 331 . 1 . 1 213 213 ILE H H 1 8.47 . . . . . . . . 213 Ile H . 51515 1 332 . 1 . 1 213 213 ILE C C 13 174.43 . . . . . . . . 213 Ile CO . 51515 1 333 . 1 . 1 213 213 ILE CA C 13 62.36 . . . . . . . . 213 Ile CA . 51515 1 334 . 1 . 1 213 213 ILE N N 15 124.33 . . . . . . . . 213 Ile N . 51515 1 335 . 1 . 1 214 214 ASN H H 1 7.64 . . . . . . . . 214 Asn H . 51515 1 336 . 1 . 1 214 214 ASN C C 13 171.96 . . . . . . . . 214 Asn CO . 51515 1 337 . 1 . 1 214 214 ASN CA C 13 51.52 . . . . . . . . 214 Asn CA . 51515 1 338 . 1 . 1 214 214 ASN CB C 13 36.99 . . . . . . . . 214 Asn CB . 51515 1 339 . 1 . 1 214 214 ASN N N 15 116.82 . . . . . . . . 214 Asn N . 51515 1 340 . 1 . 1 215 215 GLY H H 1 7.73 . . . . . . . . 215 Gly H . 51515 1 341 . 1 . 1 215 215 GLY C C 13 170.70 . . . . . . . . 215 Gly CO . 51515 1 342 . 1 . 1 215 215 GLY CA C 13 42.82 . . . . . . . . 215 Gly CA . 51515 1 343 . 1 . 1 215 215 GLY N N 15 106.96 . . . . . . . . 215 Gly N . 51515 1 344 . 1 . 1 216 216 ASP H H 1 8.47 . . . . . . . . 216 Asp H . 51515 1 345 . 1 . 1 216 216 ASP C C 13 171.02 . . . . . . . . 216 Asp CO . 51515 1 346 . 1 . 1 216 216 ASP CA C 13 50.68 . . . . . . . . 216 Asp CA . 51515 1 347 . 1 . 1 216 216 ASP CB C 13 38.15 . . . . . . . . 216 Asp CB . 51515 1 348 . 1 . 1 216 216 ASP N N 15 126.29 . . . . . . . . 216 Asp N . 51515 1 349 . 1 . 1 217 217 ARG H H 1 7.82 . . . . . . . . 217 Arg H . 51515 1 350 . 1 . 1 217 217 ARG CA C 13 50.61 . . . . . . . . 217 Arg CA . 51515 1 351 . 1 . 1 217 217 ARG CB C 13 28.28 . . . . . . . . 217 Arg CB . 51515 1 352 . 1 . 1 217 217 ARG N N 15 115.51 . . . . . . . . 217 Arg N . 51515 1 353 . 1 . 1 219 219 PHE H H 1 8.70 . . . . . . . . 219 Phe H . 51515 1 354 . 1 . 1 219 219 PHE C C 13 172.62 . . . . . . . . 219 Phe CO . 51515 1 355 . 1 . 1 219 219 PHE CA C 13 52.19 . . . . . . . . 219 Phe CA . 51515 1 356 . 1 . 1 219 219 PHE CB C 13 27.16 . . . . . . . . 219 Phe CB . 51515 1 357 . 1 . 1 219 219 PHE N N 15 125.36 . . . . . . . . 219 Phe N . 51515 1 358 . 1 . 1 220 220 LEU H H 1 6.42 . . . . . . . . 220 Leu H . 51515 1 359 . 1 . 1 220 220 LEU C C 13 173.41 . . . . . . . . 220 Leu CO . 51515 1 360 . 1 . 1 220 220 LEU CA C 13 52.00 . . . . . . . . 220 Leu CA . 51515 1 361 . 1 . 1 220 220 LEU CB C 13 37.35 . . . . . . . . 220 Leu CB . 51515 1 362 . 1 . 1 220 220 LEU N N 15 124.67 . . . . . . . . 220 Leu N . 51515 1 363 . 1 . 1 221 221 ASN H H 1 8.27 . . . . . . . . 221 Asn H . 51515 1 364 . 1 . 1 221 221 ASN C C 13 172.13 . . . . . . . . 221 Asn CO . 51515 1 365 . 1 . 1 221 221 ASN CA C 13 49.02 . . . . . . . . 221 Asn CA . 51515 1 366 . 1 . 1 221 221 ASN CB C 13 36.99 . . . . . . . . 221 Asn CB . 51515 1 367 . 1 . 1 221 221 ASN N N 15 122.09 . . . . . . . . 221 Asn N . 51515 1 368 . 1 . 1 222 222 ARG H H 1 8.00 . . . . . . . . 222 Arg H . 51515 1 369 . 1 . 1 222 222 ARG C C 13 171.97 . . . . . . . . 222 Arg CO . 51515 1 370 . 1 . 1 222 222 ARG CA C 13 52.12 . . . . . . . . 222 Arg CA . 51515 1 371 . 1 . 1 222 222 ARG CB C 13 25.46 . . . . . . . . 222 Arg CB . 51515 1 372 . 1 . 1 222 222 ARG N N 15 117.41 . . . . . . . . 222 Arg N . 51515 1 373 . 1 . 1 223 223 PHE H H 1 7.71 . . . . . . . . 223 Phe H . 51515 1 374 . 1 . 1 223 223 PHE C C 13 171.44 . . . . . . . . 223 Phe CO . 51515 1 375 . 1 . 1 223 223 PHE CA C 13 53.16 . . . . . . . . 223 Phe CA . 51515 1 376 . 1 . 1 223 223 PHE CB C 13 36.39 . . . . . . . . 223 Phe CB . 51515 1 377 . 1 . 1 223 223 PHE N N 15 121.10 . . . . . . . . 223 Phe N . 51515 1 378 . 1 . 1 224 224 THR H H 1 8.04 . . . . . . . . 224 Thr H . 51515 1 379 . 1 . 1 224 224 THR C C 13 171.33 . . . . . . . . 224 Thr CO . 51515 1 380 . 1 . 1 224 224 THR CA C 13 58.43 . . . . . . . . 224 Thr CA . 51515 1 381 . 1 . 1 224 224 THR CB C 13 67.69 . . . . . . . . 224 Thr CB . 51515 1 382 . 1 . 1 224 224 THR N N 15 112.94 . . . . . . . . 224 Thr N . 51515 1 383 . 1 . 1 225 225 THR H H 1 7.77 . . . . . . . . 225 Thr H . 51515 1 384 . 1 . 1 225 225 THR C C 13 169.59 . . . . . . . . 225 Thr CO . 51515 1 385 . 1 . 1 225 225 THR CA C 13 56.39 . . . . . . . . 225 Thr CA . 51515 1 386 . 1 . 1 225 225 THR CB C 13 66.89 . . . . . . . . 225 Thr CB . 51515 1 387 . 1 . 1 225 225 THR N N 15 117.45 . . . . . . . . 225 Thr N . 51515 1 388 . 1 . 1 226 226 THR H H 1 8.42 . . . . . . . . 226 Thr H . 51515 1 389 . 1 . 1 226 226 THR C C 13 172.84 . . . . . . . . 226 Thr CO . 51515 1 390 . 1 . 1 226 226 THR CA C 13 56.91 . . . . . . . . 226 Thr CA . 51515 1 391 . 1 . 1 226 226 THR CB C 13 68.91 . . . . . . . . 226 Thr CB . 51515 1 392 . 1 . 1 226 226 THR N N 15 111.55 . . . . . . . . 226 Thr N . 51515 1 393 . 1 . 1 227 227 LEU H H 1 9.14 . . . . . . . . 227 Leu H . 51515 1 394 . 1 . 1 227 227 LEU C C 13 170.20 . . . . . . . . 227 Leu CO . 51515 1 395 . 1 . 1 227 227 LEU CA C 13 55.69 . . . . . . . . 227 Leu CA . 51515 1 396 . 1 . 1 227 227 LEU CB C 13 37.96 . . . . . . . . 227 Leu CB . 51515 1 397 . 1 . 1 227 227 LEU N N 15 124.12 . . . . . . . . 227 Leu N . 51515 1 398 . 1 . 1 228 228 ASN H H 1 8.47 . . . . . . . . 228 Asn H . 51515 1 399 . 1 . 1 228 228 ASN C C 13 175.24 . . . . . . . . 228 Asn CO . 51515 1 400 . 1 . 1 228 228 ASN CA C 13 53.42 . . . . . . . . 228 Asn CA . 51515 1 401 . 1 . 1 228 228 ASN CB C 13 35.07 . . . . . . . . 228 Asn CB . 51515 1 402 . 1 . 1 228 228 ASN N N 15 115.24 . . . . . . . . 228 Asn N . 51515 1 403 . 1 . 1 229 229 ASP H H 1 7.77 . . . . . . . . 229 Asp H . 51515 1 404 . 1 . 1 229 229 ASP C C 13 176.44 . . . . . . . . 229 Asp CO . 51515 1 405 . 1 . 1 229 229 ASP CA C 13 54.35 . . . . . . . . 229 Asp CA . 51515 1 406 . 1 . 1 229 229 ASP CB C 13 37.26 . . . . . . . . 229 Asp CB . 51515 1 407 . 1 . 1 229 229 ASP N N 15 119.01 . . . . . . . . 229 Asp N . 51515 1 408 . 1 . 1 230 230 PHE H H 1 8.46 . . . . . . . . 230 Phe H . 51515 1 409 . 1 . 1 230 230 PHE C C 13 174.07 . . . . . . . . 230 Phe CO . 51515 1 410 . 1 . 1 230 230 PHE CA C 13 59.50 . . . . . . . . 230 Phe CA . 51515 1 411 . 1 . 1 230 230 PHE CB C 13 35.32 . . . . . . . . 230 Phe CB . 51515 1 412 . 1 . 1 230 230 PHE N N 15 120.60 . . . . . . . . 230 Phe N . 51515 1 413 . 1 . 1 231 231 ASN H H 1 8.63 . . . . . . . . 231 Asn H . 51515 1 414 . 1 . 1 231 231 ASN C C 13 175.22 . . . . . . . . 231 Asn CO . 51515 1 415 . 1 . 1 231 231 ASN CA C 13 52.40 . . . . . . . . 231 Asn CA . 51515 1 416 . 1 . 1 231 231 ASN CB C 13 34.15 . . . . . . . . 231 Asn CB . 51515 1 417 . 1 . 1 231 231 ASN N N 15 119.04 . . . . . . . . 231 Asn N . 51515 1 418 . 1 . 1 232 232 LEU H H 1 7.40 . . . . . . . . 232 Leu H . 51515 1 419 . 1 . 1 232 232 LEU C C 13 177.10 . . . . . . . . 232 Leu CO . 51515 1 420 . 1 . 1 232 232 LEU CA C 13 55.08 . . . . . . . . 232 Leu CA . 51515 1 421 . 1 . 1 232 232 LEU CB C 13 38.28 . . . . . . . . 232 Leu CB . 51515 1 422 . 1 . 1 232 232 LEU N N 15 120.22 . . . . . . . . 232 Leu N . 51515 1 423 . 1 . 1 233 233 VAL H H 1 6.87 . . . . . . . . 233 Val H . 51515 1 424 . 1 . 1 233 233 VAL CA C 13 62.53 . . . . . . . . 233 Val CA . 51515 1 425 . 1 . 1 233 233 VAL CB C 13 28.05 . . . . . . . . 233 Val CB . 51515 1 426 . 1 . 1 233 233 VAL N N 15 119.58 . . . . . . . . 233 Val N . 51515 1 427 . 1 . 1 234 234 ALA H H 1 8.32 . . . . . . . . 234 Ala H . 51515 1 428 . 1 . 1 234 234 ALA C C 13 177.63 . . . . . . . . 234 Ala CO . 51515 1 429 . 1 . 1 234 234 ALA CA C 13 52.60 . . . . . . . . 234 Ala CA . 51515 1 430 . 1 . 1 234 234 ALA CB C 13 13.50 . . . . . . . . 234 Ala CB . 51515 1 431 . 1 . 1 234 234 ALA N N 15 122.22 . . . . . . . . 234 Ala N . 51515 1 432 . 1 . 1 235 235 MET H H 1 7.81 . . . . . . . . 235 Met H . 51515 1 433 . 1 . 1 235 235 MET C C 13 176.78 . . . . . . . . 235 Met CO . 51515 1 434 . 1 . 1 235 235 MET CA C 13 55.76 . . . . . . . . 235 Met CA . 51515 1 435 . 1 . 1 235 235 MET CB C 13 29.33 . . . . . . . . 235 Met CB . 51515 1 436 . 1 . 1 235 235 MET N N 15 114.29 . . . . . . . . 235 Met N . 51515 1 437 . 1 . 1 236 236 LYS H H 1 7.31 . . . . . . . . 236 Lys H . 51515 1 438 . 1 . 1 236 236 LYS C C 13 174.49 . . . . . . . . 236 Lys CO . 51515 1 439 . 1 . 1 236 236 LYS CA C 13 55.20 . . . . . . . . 236 Lys CA . 51515 1 440 . 1 . 1 236 236 LYS N N 15 120.26 . . . . . . . . 236 Lys N . 51515 1 441 . 1 . 1 237 237 TYR H H 1 7.33 . . . . . . . . 237 Tyr H . 51515 1 442 . 1 . 1 237 237 TYR C C 13 172.24 . . . . . . . . 237 Tyr CO . 51515 1 443 . 1 . 1 237 237 TYR CA C 13 55.34 . . . . . . . . 237 Tyr CA . 51515 1 444 . 1 . 1 237 237 TYR CB C 13 35.36 . . . . . . . . 237 Tyr CB . 51515 1 445 . 1 . 1 237 237 TYR N N 15 116.35 . . . . . . . . 237 Tyr N . 51515 1 446 . 1 . 1 238 238 ASN H H 1 7.82 . . . . . . . . 238 Asn H . 51515 1 447 . 1 . 1 238 238 ASN CA C 13 51.77 . . . . . . . . 238 Asn CA . 51515 1 448 . 1 . 1 238 238 ASN CB C 13 33.59 . . . . . . . . 238 Asn CB . 51515 1 449 . 1 . 1 238 238 ASN N N 15 116.19 . . . . . . . . 238 Asn N . 51515 1 450 . 1 . 1 239 239 TYR H H 1 8.07 . . . . . . . . 239 Tyr H . 51515 1 451 . 1 . 1 239 239 TYR CA C 13 54.26 . . . . . . . . 239 Tyr CA . 51515 1 452 . 1 . 1 239 239 TYR CB C 13 34.18 . . . . . . . . 239 Tyr CB . 51515 1 453 . 1 . 1 239 239 TYR N N 15 119.76 . . . . . . . . 239 Tyr N . 51515 1 454 . 1 . 1 242 242 LEU H H 1 9.50 . . . . . . . . 242 leu H . 51515 1 455 . 1 . 1 242 242 LEU C C 13 175.69 . . . . . . . . 242 leu CO . 51515 1 456 . 1 . 1 242 242 LEU CA C 13 50.53 . . . . . . . . 242 leu CA . 51515 1 457 . 1 . 1 242 242 LEU CB C 13 41.53 . . . . . . . . 242 leu CB . 51515 1 458 . 1 . 1 242 242 LEU N N 15 125.14 . . . . . . . . 242 leu N . 51515 1 459 . 1 . 1 243 243 THR H H 1 9.96 . . . . . . . . 243 Thr H . 51515 1 460 . 1 . 1 243 243 THR CA C 13 56.61 . . . . . . . . 243 Thr CA . 51515 1 461 . 1 . 1 243 243 THR CB C 13 68.89 . . . . . . . . 243 Thr CB . 51515 1 462 . 1 . 1 243 243 THR N N 15 118.86 . . . . . . . . 243 Thr N . 51515 1 463 . 1 . 1 244 244 GLN H H 1 9.09 . . . . . . . . 244 Gln H . 51515 1 464 . 1 . 1 244 244 GLN C C 13 174.63 . . . . . . . . 244 Gln CO . 51515 1 465 . 1 . 1 244 244 GLN CA C 13 54.96 . . . . . . . . 244 Gln CA . 51515 1 466 . 1 . 1 244 244 GLN CB C 13 24.25 . . . . . . . . 244 Gln CB . 51515 1 467 . 1 . 1 244 244 GLN N N 15 120.39 . . . . . . . . 244 Gln N . 51515 1 468 . 1 . 1 245 245 ASP H H 1 7.71 . . . . . . . . 245 Asp H . 51515 1 469 . 1 . 1 245 245 ASP C C 13 176.30 . . . . . . . . 245 Asp CO . 51515 1 470 . 1 . 1 245 245 ASP CA C 13 54.17 . . . . . . . . 245 Asp CA . 51515 1 471 . 1 . 1 245 245 ASP CB C 13 36.63 . . . . . . . . 245 Asp CB . 51515 1 472 . 1 . 1 245 245 ASP N N 15 117.43 . . . . . . . . 245 Asp N . 51515 1 473 . 1 . 1 246 246 HIS H H 1 7.22 . . . . . . . . 246 His H . 51515 1 474 . 1 . 1 246 246 HIS C C 13 174.61 . . . . . . . . 246 His CO . 51515 1 475 . 1 . 1 246 246 HIS CA C 13 55.70 . . . . . . . . 246 His CA . 51515 1 476 . 1 . 1 246 246 HIS CB C 13 29.24 . . . . . . . . 246 His CB . 51515 1 477 . 1 . 1 246 246 HIS N N 15 119.76 . . . . . . . . 246 His N . 51515 1 478 . 1 . 1 247 247 VAL H H 1 7.46 . . . . . . . . 247 Val H . 51515 1 479 . 1 . 1 247 247 VAL C C 13 176.71 . . . . . . . . 247 Val CO . 51515 1 480 . 1 . 1 247 247 VAL CA C 13 63.87 . . . . . . . . 247 Val CA . 51515 1 481 . 1 . 1 247 247 VAL CB C 13 27.36 . . . . . . . . 247 Val CB . 51515 1 482 . 1 . 1 247 247 VAL N N 15 118.49 . . . . . . . . 247 Val N . 51515 1 483 . 1 . 1 248 248 ASP H H 1 8.23 . . . . . . . . 248 Asp H . 51515 1 484 . 1 . 1 248 248 ASP C C 13 178.28 . . . . . . . . 248 Asp CO . 51515 1 485 . 1 . 1 248 248 ASP CA C 13 54.56 . . . . . . . . 248 Asp CA . 51515 1 486 . 1 . 1 248 248 ASP CB C 13 36.59 . . . . . . . . 248 Asp CB . 51515 1 487 . 1 . 1 248 248 ASP N N 15 119.96 . . . . . . . . 248 Asp N . 51515 1 488 . 1 . 1 249 249 ILE H H 1 7.92 . . . . . . . . 249 Ile H . 51515 1 489 . 1 . 1 249 249 ILE C C 13 174.21 . . . . . . . . 249 Ile CO . 51515 1 490 . 1 . 1 249 249 ILE CA C 13 61.20 . . . . . . . . 249 Ile CA . 51515 1 491 . 1 . 1 249 249 ILE CB C 13 34.60 . . . . . . . . 249 Ile CB . 51515 1 492 . 1 . 1 249 249 ILE N N 15 121.77 . . . . . . . . 249 Ile N . 51515 1 493 . 1 . 1 250 250 LEU H H 1 7.13 . . . . . . . . 250 Leu H . 51515 1 494 . 1 . 1 250 250 LEU C C 13 174.06 . . . . . . . . 250 Leu CO . 51515 1 495 . 1 . 1 250 250 LEU CA C 13 51.77 . . . . . . . . 250 Leu CA . 51515 1 496 . 1 . 1 250 250 LEU CB C 13 38.89 . . . . . . . . 250 Leu CB . 51515 1 497 . 1 . 1 250 250 LEU N N 15 118.55 . . . . . . . . 250 Leu N . 51515 1 498 . 1 . 1 251 251 GLY H H 1 7.73 . . . . . . . . 251 Gly H . 51515 1 499 . 1 . 1 251 251 GLY CA C 13 45.30 . . . . . . . . 251 Gly CA . 51515 1 500 . 1 . 1 251 251 GLY N N 15 108.98 . . . . . . . . 251 Gly N . 51515 1 501 . 1 . 1 254 254 SER H H 1 7.67 . . . . . . . . 254 Ser H . 51515 1 502 . 1 . 1 254 254 SER C C 13 174.96 . . . . . . . . 254 Ser CO . 51515 1 503 . 1 . 1 254 254 SER CA C 13 57.72 . . . . . . . . 254 Ser CA . 51515 1 504 . 1 . 1 254 254 SER CB C 13 60.06 . . . . . . . . 254 Ser CB . 51515 1 505 . 1 . 1 254 254 SER N N 15 117.80 . . . . . . . . 254 Ser N . 51515 1 506 . 1 . 1 255 255 ALA H H 1 8.42 . . . . . . . . 255 Ala H . 51515 1 507 . 1 . 1 255 255 ALA CA C 13 51.57 . . . . . . . . 255 Ala CA . 51515 1 508 . 1 . 1 255 255 ALA CB C 13 14.57 . . . . . . . . 255 Ala CB . 51515 1 509 . 1 . 1 255 255 ALA N N 15 123.81 . . . . . . . . 255 Ala N . 51515 1 510 . 1 . 1 256 256 GLN H H 1 7.54 . . . . . . . . 256 Gln H . 51515 1 511 . 1 . 1 256 256 GLN C C 13 174.96 . . . . . . . . 256 Gln CO . 51515 1 512 . 1 . 1 256 256 GLN CA C 13 55.50 . . . . . . . . 256 Gln CA . 51515 1 513 . 1 . 1 256 256 GLN N N 15 116.76 . . . . . . . . 256 Gln N . 51515 1 514 . 1 . 1 257 257 THR H H 1 7.29 . . . . . . . . 257 Thr H . 51515 1 515 . 1 . 1 257 257 THR C C 13 173.30 . . . . . . . . 257 Thr CO . 51515 1 516 . 1 . 1 257 257 THR CA C 13 59.31 . . . . . . . . 257 Thr CA . 51515 1 517 . 1 . 1 257 257 THR CB C 13 69.00 . . . . . . . . 257 Thr CB . 51515 1 518 . 1 . 1 257 257 THR N N 15 103.24 . . . . . . . . 257 Thr N . 51515 1 519 . 1 . 1 258 258 GLY H H 1 7.98 . . . . . . . . 258 Gly H . 51515 1 520 . 1 . 1 258 258 GLY C C 13 170.94 . . . . . . . . 258 Gly CO . 51515 1 521 . 1 . 1 258 258 GLY CA C 13 42.78 . . . . . . . . 258 Gly CA . 51515 1 522 . 1 . 1 258 258 GLY N N 15 111.91 . . . . . . . . 258 Gly N . 51515 1 523 . 1 . 1 259 259 ILE H H 1 7.50 . . . . . . . . 259 Ile H . 51515 1 524 . 1 . 1 259 259 ILE C C 13 174.10 . . . . . . . . 259 Ile CO . 51515 1 525 . 1 . 1 259 259 ILE CA C 13 56.13 . . . . . . . . 259 Ile CA . 51515 1 526 . 1 . 1 259 259 ILE CB C 13 35.13 . . . . . . . . 259 Ile CB . 51515 1 527 . 1 . 1 259 259 ILE N N 15 120.74 . . . . . . . . 259 Ile N . 51515 1 528 . 1 . 1 260 260 ALA H H 1 9.32 . . . . . . . . 260 Ala H . 51515 1 529 . 1 . 1 260 260 ALA C C 13 175.52 . . . . . . . . 260 Ala CO . 51515 1 530 . 1 . 1 260 260 ALA CA C 13 49.42 . . . . . . . . 260 Ala CA . 51515 1 531 . 1 . 1 260 260 ALA CB C 13 14.95 . . . . . . . . 260 Ala CB . 51515 1 532 . 1 . 1 260 260 ALA N N 15 136.04 . . . . . . . . 260 Ala N . 51515 1 533 . 1 . 1 261 261 VAL H H 1 8.89 . . . . . . . . 261 Val H . 51515 1 534 . 1 . 1 261 261 VAL C C 13 176.79 . . . . . . . . 261 Val CO . 51515 1 535 . 1 . 1 261 261 VAL CA C 13 63.50 . . . . . . . . 261 Val CA . 51515 1 536 . 1 . 1 261 261 VAL N N 15 124.95 . . . . . . . . 261 Val N . 51515 1 537 . 1 . 1 262 262 LEU H H 1 8.76 . . . . . . . . 262 Leu H . 51515 1 538 . 1 . 1 262 262 LEU C C 13 176.55 . . . . . . . . 262 Leu CO . 51515 1 539 . 1 . 1 262 262 LEU CA C 13 55.04 . . . . . . . . 262 Leu CA . 51515 1 540 . 1 . 1 262 262 LEU CB C 13 35.90 . . . . . . . . 262 Leu CB . 51515 1 541 . 1 . 1 262 262 LEU N N 15 117.30 . . . . . . . . 262 Leu N . 51515 1 542 . 1 . 1 263 263 ASP H H 1 6.90 . . . . . . . . 263 Asp H . 51515 1 543 . 1 . 1 263 263 ASP CA C 13 54.06 . . . . . . . . 263 Asp CA . 51515 1 544 . 1 . 1 263 263 ASP N N 15 121.16 . . . . . . . . 263 Asp N . 51515 1 545 . 1 . 1 273 273 GLN H H 1 7.40 . . . . . . . . 273 Gln H . 51515 1 546 . 1 . 1 273 273 GLN C C 13 175.08 . . . . . . . . 273 Gln CO . 51515 1 547 . 1 . 1 273 273 GLN CA C 13 55.07 . . . . . . . . 273 Gln CA . 51515 1 548 . 1 . 1 273 273 GLN CB C 13 26.38 . . . . . . . . 273 Gln CB . 51515 1 549 . 1 . 1 273 273 GLN N N 15 113.53 . . . . . . . . 273 Gln N . 51515 1 550 . 1 . 1 274 274 ASN H H 1 8.30 . . . . . . . . 274 Asn H . 51515 1 551 . 1 . 1 274 274 ASN C C 13 174.08 . . . . . . . . 274 Asn CO . 51515 1 552 . 1 . 1 274 274 ASN CA C 13 50.55 . . . . . . . . 274 Asn CA . 51515 1 553 . 1 . 1 274 274 ASN CB C 13 37.24 . . . . . . . . 274 Asn CB . 51515 1 554 . 1 . 1 274 274 ASN N N 15 114.35 . . . . . . . . 274 Asn N . 51515 1 555 . 1 . 1 275 275 GLY H H 1 7.55 . . . . . . . . 275 Gly H . 51515 1 556 . 1 . 1 275 275 GLY C C 13 175.89 . . . . . . . . 275 Gly CO . 51515 1 557 . 1 . 1 275 275 GLY CA C 13 41.63 . . . . . . . . 275 Gly CA . 51515 1 558 . 1 . 1 275 275 GLY N N 15 109.39 . . . . . . . . 275 Gly N . 51515 1 559 . 1 . 1 276 276 MET H H 1 8.49 . . . . . . . . 276 Met H . 51515 1 560 . 1 . 1 276 276 MET C C 13 175.10 . . . . . . . . 276 Met CO . 51515 1 561 . 1 . 1 276 276 MET CA C 13 53.52 . . . . . . . . 276 Met CA . 51515 1 562 . 1 . 1 276 276 MET N N 15 115.35 . . . . . . . . 276 Met N . 51515 1 563 . 1 . 1 277 277 ASN H H 1 8.92 . . . . . . . . 277 Asn H . 51515 1 564 . 1 . 1 277 277 ASN C C 13 172.46 . . . . . . . . 277 Asn CO . 51515 1 565 . 1 . 1 277 277 ASN CA C 13 50.97 . . . . . . . . 277 Asn CA . 51515 1 566 . 1 . 1 277 277 ASN CB C 13 34.44 . . . . . . . . 277 Asn CB . 51515 1 567 . 1 . 1 277 277 ASN N N 15 118.33 . . . . . . . . 277 Asn N . 51515 1 568 . 1 . 1 278 278 GLY H H 1 8.44 . . . . . . . . 278 Gly H . 51515 1 569 . 1 . 1 278 278 GLY C C 13 171.67 . . . . . . . . 278 Gly CO . 51515 1 570 . 1 . 1 278 278 GLY CA C 13 42.51 . . . . . . . . 278 Gly CA . 51515 1 571 . 1 . 1 278 278 GLY N N 15 105.08 . . . . . . . . 278 Gly N . 51515 1 572 . 1 . 1 279 279 ARG H H 1 7.19 . . . . . . . . 279 Arg H . 51515 1 573 . 1 . 1 279 279 ARG C C 13 172.15 . . . . . . . . 279 Arg CO . 51515 1 574 . 1 . 1 279 279 ARG CA C 13 52.05 . . . . . . . . 279 Arg CA . 51515 1 575 . 1 . 1 279 279 ARG CB C 13 27.76 . . . . . . . . 279 Arg CB . 51515 1 576 . 1 . 1 279 279 ARG N N 15 120.56 . . . . . . . . 279 Arg N . 51515 1 577 . 1 . 1 280 280 THR H H 1 7.64 . . . . . . . . 280 Thr H . 51515 1 578 . 1 . 1 280 280 THR C C 13 172.70 . . . . . . . . 280 Thr CO . 51515 1 579 . 1 . 1 280 280 THR CA C 13 56.68 . . . . . . . . 280 Thr CA . 51515 1 580 . 1 . 1 280 280 THR CB C 13 69.78 . . . . . . . . 280 Thr CB . 51515 1 581 . 1 . 1 280 280 THR N N 15 106.81 . . . . . . . . 280 Thr N . 51515 1 582 . 1 . 1 281 281 ILE H H 1 8.79 . . . . . . . . 281 Ile H . 51515 1 583 . 1 . 1 281 281 ILE CA C 13 58.78 . . . . . . . . 281 Ile CA . 51515 1 584 . 1 . 1 281 281 ILE N N 15 121.78 . . . . . . . . 281 Ile N . 51515 1 585 . 1 . 1 300 300 CYS H H 1 8.11 . . . . . . . . 300 Cys H . 51515 1 586 . 1 . 1 300 300 CYS C C 13 172.48 . . . . . . . . 300 Cys CO . 51515 1 587 . 1 . 1 300 300 CYS CA C 13 56.91 . . . . . . . . 300 Cys CA . 51515 1 588 . 1 . 1 300 300 CYS N N 15 115.75 . . . . . . . . 300 Cys N . 51515 1 589 . 1 . 1 301 301 SER H H 1 7.84 . . . . . . . . 301 Ser H . 51515 1 590 . 1 . 1 301 301 SER CA C 13 56.60 . . . . . . . . 301 Ser CA . 51515 1 591 . 1 . 1 301 301 SER N N 15 116.34 . . . . . . . . 301 Ser N . 51515 1 592 . 1 . 1 303 303 VAL H H 1 7.55 . . . . . . . . 303 Val H . 51515 1 593 . 1 . 1 303 303 VAL C C 13 173.27 . . . . . . . . 303 Val CO . 51515 1 594 . 1 . 1 303 303 VAL CA C 13 59.16 . . . . . . . . 303 Val CA . 51515 1 595 . 1 . 1 303 303 VAL N N 15 119.76 . . . . . . . . 303 Val N . 51515 1 596 . 1 . 1 304 304 THR H H 1 8.02 . . . . . . . . 304 Thr H . 51515 1 597 . 1 . 1 304 304 THR C C 13 171.17 . . . . . . . . 304 Thr CO . 51515 1 598 . 1 . 1 304 304 THR CA C 13 58.53 . . . . . . . . 304 Thr CA . 51515 1 599 . 1 . 1 304 304 THR N N 15 118.47 . . . . . . . . 304 Thr N . 51515 1 600 . 1 . 1 305 305 PHE H H 1 8.22 . . . . . . . . 305 Phe H . 51515 1 601 . 1 . 1 305 305 PHE C C 13 171.86 . . . . . . . . 305 Phe CO . 51515 1 602 . 1 . 1 305 305 PHE CA C 13 54.68 . . . . . . . . 305 Phe CA . 51515 1 603 . 1 . 1 305 305 PHE N N 15 123.64 . . . . . . . . 305 Phe N . 51515 1 604 . 1 . 1 306 306 GLN H H 1 7.69 . . . . . . . . 306 Gln H . 51515 1 605 . 1 . 1 306 306 GLN CA C 13 54.17 . . . . . . . . 306 Gln CA . 51515 1 606 . 1 . 1 306 306 GLN N N 15 126.81 . . . . . . . . 306 Gln N . 51515 1 stop_ save_