data_31264 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31264 _Entry.Title ; NMR RDC refinement of the catalytic domain of the SARS-CoV-2 monomeric Main Protease (MPROH41Q,10-306) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-08-08 _Entry.Accession_date 2025-08-08 _Entry.Last_release_date 2025-09-12 _Entry.Original_release_date 2025-09-12 _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 NMR' _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 M. Smith M. J. . . 31264 2 J. Ying J. . . . 31264 3 Y. Shen Y. . . . 31264 4 J. Louis J. M. . . 31264 5 A. Bax A. . . . 31264 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Catalytic . 31264 HYDROLASE . 31264 NSP5 . 31264 Protease . 31264 SARS-CoV-2 . 31264 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31264 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 237 31264 '15N chemical shifts' 136 31264 '1H chemical shifts' 136 31264 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 . . 2025-09-25 . original BMRB . 31264 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9PYT 'BMRB Entry Tracking System' 31264 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31264 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Solution Domain Dynamics of Monomeric SARS-CoV-2 Main Pro-tease Revealed by Optimized NMR Residual Dipolar Coupling Measurements. ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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 . _Citation.Page_last . _Citation.Year . _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 M. Smith M. J. . . 31264 1 2 J. Ying J. . . . 31264 1 3 S. Yang S. . . . 31264 1 4 J. Louis J. M. . . 31264 1 5 A. Bax A. . . . 31264 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31264 _Assembly.ID 1 _Assembly.Name '3C-like proteinase nsp5 (E.C.3.4.22.69)' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 31264 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31264 _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 A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SGFRKMAFPSGKVEGCMVQV TCGTTTLNGLWLDDVVYCPR QVICTSEDMLNPNYEDLLIR KSNHNFLVQAGNVQLRVIGH SMQNCVLKLKVDTANPKTPK YKFVRIQPGQTFSVLACYNG SPSGVYQCAMRPNFTIKGSF LNGSCGSVGFNIDYDCVSFC YMHHMELPTGVHAGTDLEGN FYGPFVDRQTAQAAGTDTTI TVNVLAWLYAAVINGDRWFL NRFTTTLNDFNLVAMKYNYE PLTQDHVDILGPLSAQTGIA VLDMCASLKELLQNGMNGRT ILGSALLEDEFTPFDVVRQC SGVTFQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _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 . _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation H41Q _Entity.EC_number 3.4.22.69 _Entity.Calc_isoelectric_point . _Entity.Formula_weight 33815.527 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 3CL-PRO common 31264 1 3CLp common 31264 1 'Main protease' common 31264 1 Mpro common 31264 1 'Non-structural protein 5' common 31264 1 'SARS coronavirus main proteinase' common 31264 1 nsp5 common 31264 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 . 31264 1 2 . GLY . 31264 1 3 . PHE . 31264 1 4 . ARG . 31264 1 5 . LYS . 31264 1 6 . MET . 31264 1 7 . ALA . 31264 1 8 . PHE . 31264 1 9 . PRO . 31264 1 10 . SER . 31264 1 11 . GLY . 31264 1 12 . LYS . 31264 1 13 . VAL . 31264 1 14 . GLU . 31264 1 15 . GLY . 31264 1 16 . CYS . 31264 1 17 . MET . 31264 1 18 . VAL . 31264 1 19 . GLN . 31264 1 20 . VAL . 31264 1 21 . THR . 31264 1 22 . CYS . 31264 1 23 . GLY . 31264 1 24 . THR . 31264 1 25 . THR . 31264 1 26 . THR . 31264 1 27 . LEU . 31264 1 28 . ASN . 31264 1 29 . GLY . 31264 1 30 . LEU . 31264 1 31 . TRP . 31264 1 32 . LEU . 31264 1 33 . ASP . 31264 1 34 . ASP . 31264 1 35 . VAL . 31264 1 36 . VAL . 31264 1 37 . TYR . 31264 1 38 . CYS . 31264 1 39 . PRO . 31264 1 40 . ARG . 31264 1 41 . GLN . 31264 1 42 . VAL . 31264 1 43 . ILE . 31264 1 44 . CYS . 31264 1 45 . THR . 31264 1 46 . SER . 31264 1 47 . GLU . 31264 1 48 . ASP . 31264 1 49 . MET . 31264 1 50 . LEU . 31264 1 51 . ASN . 31264 1 52 . PRO . 31264 1 53 . ASN . 31264 1 54 . TYR . 31264 1 55 . GLU . 31264 1 56 . ASP . 31264 1 57 . LEU . 31264 1 58 . LEU . 31264 1 59 . ILE . 31264 1 60 . ARG . 31264 1 61 . LYS . 31264 1 62 . SER . 31264 1 63 . ASN . 31264 1 64 . HIS . 31264 1 65 . ASN . 31264 1 66 . PHE . 31264 1 67 . LEU . 31264 1 68 . VAL . 31264 1 69 . GLN . 31264 1 70 . ALA . 31264 1 71 . GLY . 31264 1 72 . ASN . 31264 1 73 . VAL . 31264 1 74 . GLN . 31264 1 75 . LEU . 31264 1 76 . ARG . 31264 1 77 . VAL . 31264 1 78 . ILE . 31264 1 79 . GLY . 31264 1 80 . HIS . 31264 1 81 . SER . 31264 1 82 . MET . 31264 1 83 . GLN . 31264 1 84 . ASN . 31264 1 85 . CYS . 31264 1 86 . VAL . 31264 1 87 . LEU . 31264 1 88 . LYS . 31264 1 89 . LEU . 31264 1 90 . LYS . 31264 1 91 . VAL . 31264 1 92 . ASP . 31264 1 93 . THR . 31264 1 94 . ALA . 31264 1 95 . ASN . 31264 1 96 . PRO . 31264 1 97 . LYS . 31264 1 98 . THR . 31264 1 99 . PRO . 31264 1 100 . LYS . 31264 1 101 . TYR . 31264 1 102 . LYS . 31264 1 103 . PHE . 31264 1 104 . VAL . 31264 1 105 . ARG . 31264 1 106 . ILE . 31264 1 107 . GLN . 31264 1 108 . PRO . 31264 1 109 . GLY . 31264 1 110 . GLN . 31264 1 111 . THR . 31264 1 112 . PHE . 31264 1 113 . SER . 31264 1 114 . VAL . 31264 1 115 . LEU . 31264 1 116 . ALA . 31264 1 117 . CYS . 31264 1 118 . TYR . 31264 1 119 . ASN . 31264 1 120 . GLY . 31264 1 121 . SER . 31264 1 122 . PRO . 31264 1 123 . SER . 31264 1 124 . GLY . 31264 1 125 . VAL . 31264 1 126 . TYR . 31264 1 127 . GLN . 31264 1 128 . CYS . 31264 1 129 . ALA . 31264 1 130 . MET . 31264 1 131 . ARG . 31264 1 132 . PRO . 31264 1 133 . ASN . 31264 1 134 . PHE . 31264 1 135 . THR . 31264 1 136 . ILE . 31264 1 137 . LYS . 31264 1 138 . GLY . 31264 1 139 . SER . 31264 1 140 . PHE . 31264 1 141 . LEU . 31264 1 142 . ASN . 31264 1 143 . GLY . 31264 1 144 . SER . 31264 1 145 . CYS . 31264 1 146 . GLY . 31264 1 147 . SER . 31264 1 148 . VAL . 31264 1 149 . GLY . 31264 1 150 . PHE . 31264 1 151 . ASN . 31264 1 152 . ILE . 31264 1 153 . ASP . 31264 1 154 . TYR . 31264 1 155 . ASP . 31264 1 156 . CYS . 31264 1 157 . VAL . 31264 1 158 . SER . 31264 1 159 . PHE . 31264 1 160 . CYS . 31264 1 161 . TYR . 31264 1 162 . MET . 31264 1 163 . HIS . 31264 1 164 . HIS . 31264 1 165 . MET . 31264 1 166 . GLU . 31264 1 167 . LEU . 31264 1 168 . PRO . 31264 1 169 . THR . 31264 1 170 . GLY . 31264 1 171 . VAL . 31264 1 172 . HIS . 31264 1 173 . ALA . 31264 1 174 . GLY . 31264 1 175 . THR . 31264 1 176 . ASP . 31264 1 177 . LEU . 31264 1 178 . GLU . 31264 1 179 . GLY . 31264 1 180 . ASN . 31264 1 181 . PHE . 31264 1 182 . TYR . 31264 1 183 . GLY . 31264 1 184 . PRO . 31264 1 185 . PHE . 31264 1 186 . VAL . 31264 1 187 . ASP . 31264 1 188 . ARG . 31264 1 189 . GLN . 31264 1 190 . THR . 31264 1 191 . ALA . 31264 1 192 . GLN . 31264 1 193 . ALA . 31264 1 194 . ALA . 31264 1 195 . GLY . 31264 1 196 . THR . 31264 1 197 . ASP . 31264 1 198 . THR . 31264 1 199 . THR . 31264 1 200 . ILE . 31264 1 201 . THR . 31264 1 202 . VAL . 31264 1 203 . ASN . 31264 1 204 . VAL . 31264 1 205 . LEU . 31264 1 206 . ALA . 31264 1 207 . TRP . 31264 1 208 . LEU . 31264 1 209 . TYR . 31264 1 210 . ALA . 31264 1 211 . ALA . 31264 1 212 . VAL . 31264 1 213 . ILE . 31264 1 214 . ASN . 31264 1 215 . GLY . 31264 1 216 . ASP . 31264 1 217 . ARG . 31264 1 218 . TRP . 31264 1 219 . PHE . 31264 1 220 . LEU . 31264 1 221 . ASN . 31264 1 222 . ARG . 31264 1 223 . PHE . 31264 1 224 . THR . 31264 1 225 . THR . 31264 1 226 . THR . 31264 1 227 . LEU . 31264 1 228 . ASN . 31264 1 229 . ASP . 31264 1 230 . PHE . 31264 1 231 . ASN . 31264 1 232 . LEU . 31264 1 233 . VAL . 31264 1 234 . ALA . 31264 1 235 . MET . 31264 1 236 . LYS . 31264 1 237 . TYR . 31264 1 238 . ASN . 31264 1 239 . TYR . 31264 1 240 . GLU . 31264 1 241 . PRO . 31264 1 242 . LEU . 31264 1 243 . THR . 31264 1 244 . GLN . 31264 1 245 . ASP . 31264 1 246 . HIS . 31264 1 247 . VAL . 31264 1 248 . ASP . 31264 1 249 . ILE . 31264 1 250 . LEU . 31264 1 251 . GLY . 31264 1 252 . PRO . 31264 1 253 . LEU . 31264 1 254 . SER . 31264 1 255 . ALA . 31264 1 256 . GLN . 31264 1 257 . THR . 31264 1 258 . GLY . 31264 1 259 . ILE . 31264 1 260 . ALA . 31264 1 261 . VAL . 31264 1 262 . LEU . 31264 1 263 . ASP . 31264 1 264 . MET . 31264 1 265 . CYS . 31264 1 266 . ALA . 31264 1 267 . SER . 31264 1 268 . LEU . 31264 1 269 . LYS . 31264 1 270 . GLU . 31264 1 271 . LEU . 31264 1 272 . LEU . 31264 1 273 . GLN . 31264 1 274 . ASN . 31264 1 275 . GLY . 31264 1 276 . MET . 31264 1 277 . ASN . 31264 1 278 . GLY . 31264 1 279 . ARG . 31264 1 280 . THR . 31264 1 281 . ILE . 31264 1 282 . LEU . 31264 1 283 . GLY . 31264 1 284 . SER . 31264 1 285 . ALA . 31264 1 286 . LEU . 31264 1 287 . LEU . 31264 1 288 . GLU . 31264 1 289 . ASP . 31264 1 290 . GLU . 31264 1 291 . PHE . 31264 1 292 . THR . 31264 1 293 . PRO . 31264 1 294 . PHE . 31264 1 295 . ASP . 31264 1 296 . VAL . 31264 1 297 . VAL . 31264 1 298 . ARG . 31264 1 299 . GLN . 31264 1 300 . CYS . 31264 1 301 . SER . 31264 1 302 . GLY . 31264 1 303 . VAL . 31264 1 304 . THR . 31264 1 305 . PHE . 31264 1 306 . GLN . 31264 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 31264 1 . GLY 2 2 31264 1 . PHE 3 3 31264 1 . ARG 4 4 31264 1 . LYS 5 5 31264 1 . MET 6 6 31264 1 . ALA 7 7 31264 1 . PHE 8 8 31264 1 . PRO 9 9 31264 1 . SER 10 10 31264 1 . GLY 11 11 31264 1 . LYS 12 12 31264 1 . VAL 13 13 31264 1 . GLU 14 14 31264 1 . GLY 15 15 31264 1 . CYS 16 16 31264 1 . MET 17 17 31264 1 . VAL 18 18 31264 1 . GLN 19 19 31264 1 . VAL 20 20 31264 1 . THR 21 21 31264 1 . CYS 22 22 31264 1 . GLY 23 23 31264 1 . THR 24 24 31264 1 . THR 25 25 31264 1 . THR 26 26 31264 1 . LEU 27 27 31264 1 . ASN 28 28 31264 1 . GLY 29 29 31264 1 . LEU 30 30 31264 1 . TRP 31 31 31264 1 . LEU 32 32 31264 1 . ASP 33 33 31264 1 . ASP 34 34 31264 1 . VAL 35 35 31264 1 . VAL 36 36 31264 1 . TYR 37 37 31264 1 . CYS 38 38 31264 1 . PRO 39 39 31264 1 . ARG 40 40 31264 1 . GLN 41 41 31264 1 . VAL 42 42 31264 1 . ILE 43 43 31264 1 . CYS 44 44 31264 1 . THR 45 45 31264 1 . SER 46 46 31264 1 . GLU 47 47 31264 1 . ASP 48 48 31264 1 . MET 49 49 31264 1 . LEU 50 50 31264 1 . ASN 51 51 31264 1 . PRO 52 52 31264 1 . ASN 53 53 31264 1 . TYR 54 54 31264 1 . GLU 55 55 31264 1 . ASP 56 56 31264 1 . LEU 57 57 31264 1 . LEU 58 58 31264 1 . ILE 59 59 31264 1 . ARG 60 60 31264 1 . LYS 61 61 31264 1 . SER 62 62 31264 1 . ASN 63 63 31264 1 . HIS 64 64 31264 1 . ASN 65 65 31264 1 . PHE 66 66 31264 1 . LEU 67 67 31264 1 . VAL 68 68 31264 1 . GLN 69 69 31264 1 . ALA 70 70 31264 1 . GLY 71 71 31264 1 . ASN 72 72 31264 1 . VAL 73 73 31264 1 . GLN 74 74 31264 1 . LEU 75 75 31264 1 . ARG 76 76 31264 1 . VAL 77 77 31264 1 . ILE 78 78 31264 1 . GLY 79 79 31264 1 . HIS 80 80 31264 1 . SER 81 81 31264 1 . MET 82 82 31264 1 . GLN 83 83 31264 1 . ASN 84 84 31264 1 . CYS 85 85 31264 1 . VAL 86 86 31264 1 . LEU 87 87 31264 1 . LYS 88 88 31264 1 . LEU 89 89 31264 1 . LYS 90 90 31264 1 . VAL 91 91 31264 1 . ASP 92 92 31264 1 . THR 93 93 31264 1 . ALA 94 94 31264 1 . ASN 95 95 31264 1 . PRO 96 96 31264 1 . LYS 97 97 31264 1 . THR 98 98 31264 1 . PRO 99 99 31264 1 . LYS 100 100 31264 1 . TYR 101 101 31264 1 . LYS 102 102 31264 1 . PHE 103 103 31264 1 . VAL 104 104 31264 1 . ARG 105 105 31264 1 . ILE 106 106 31264 1 . GLN 107 107 31264 1 . PRO 108 108 31264 1 . GLY 109 109 31264 1 . GLN 110 110 31264 1 . THR 111 111 31264 1 . PHE 112 112 31264 1 . SER 113 113 31264 1 . VAL 114 114 31264 1 . LEU 115 115 31264 1 . ALA 116 116 31264 1 . CYS 117 117 31264 1 . TYR 118 118 31264 1 . ASN 119 119 31264 1 . GLY 120 120 31264 1 . SER 121 121 31264 1 . PRO 122 122 31264 1 . SER 123 123 31264 1 . GLY 124 124 31264 1 . VAL 125 125 31264 1 . TYR 126 126 31264 1 . GLN 127 127 31264 1 . CYS 128 128 31264 1 . ALA 129 129 31264 1 . MET 130 130 31264 1 . ARG 131 131 31264 1 . PRO 132 132 31264 1 . ASN 133 133 31264 1 . PHE 134 134 31264 1 . THR 135 135 31264 1 . ILE 136 136 31264 1 . LYS 137 137 31264 1 . GLY 138 138 31264 1 . SER 139 139 31264 1 . PHE 140 140 31264 1 . LEU 141 141 31264 1 . ASN 142 142 31264 1 . GLY 143 143 31264 1 . SER 144 144 31264 1 . CYS 145 145 31264 1 . GLY 146 146 31264 1 . SER 147 147 31264 1 . VAL 148 148 31264 1 . GLY 149 149 31264 1 . PHE 150 150 31264 1 . ASN 151 151 31264 1 . ILE 152 152 31264 1 . ASP 153 153 31264 1 . TYR 154 154 31264 1 . ASP 155 155 31264 1 . CYS 156 156 31264 1 . VAL 157 157 31264 1 . SER 158 158 31264 1 . PHE 159 159 31264 1 . CYS 160 160 31264 1 . TYR 161 161 31264 1 . MET 162 162 31264 1 . HIS 163 163 31264 1 . HIS 164 164 31264 1 . MET 165 165 31264 1 . GLU 166 166 31264 1 . LEU 167 167 31264 1 . PRO 168 168 31264 1 . THR 169 169 31264 1 . GLY 170 170 31264 1 . VAL 171 171 31264 1 . HIS 172 172 31264 1 . ALA 173 173 31264 1 . GLY 174 174 31264 1 . THR 175 175 31264 1 . ASP 176 176 31264 1 . LEU 177 177 31264 1 . GLU 178 178 31264 1 . GLY 179 179 31264 1 . ASN 180 180 31264 1 . PHE 181 181 31264 1 . TYR 182 182 31264 1 . GLY 183 183 31264 1 . PRO 184 184 31264 1 . PHE 185 185 31264 1 . VAL 186 186 31264 1 . ASP 187 187 31264 1 . ARG 188 188 31264 1 . GLN 189 189 31264 1 . THR 190 190 31264 1 . ALA 191 191 31264 1 . GLN 192 192 31264 1 . ALA 193 193 31264 1 . ALA 194 194 31264 1 . GLY 195 195 31264 1 . THR 196 196 31264 1 . ASP 197 197 31264 1 . THR 198 198 31264 1 . THR 199 199 31264 1 . ILE 200 200 31264 1 . THR 201 201 31264 1 . VAL 202 202 31264 1 . ASN 203 203 31264 1 . VAL 204 204 31264 1 . LEU 205 205 31264 1 . ALA 206 206 31264 1 . TRP 207 207 31264 1 . LEU 208 208 31264 1 . TYR 209 209 31264 1 . ALA 210 210 31264 1 . ALA 211 211 31264 1 . VAL 212 212 31264 1 . ILE 213 213 31264 1 . ASN 214 214 31264 1 . GLY 215 215 31264 1 . ASP 216 216 31264 1 . ARG 217 217 31264 1 . TRP 218 218 31264 1 . PHE 219 219 31264 1 . LEU 220 220 31264 1 . ASN 221 221 31264 1 . ARG 222 222 31264 1 . PHE 223 223 31264 1 . THR 224 224 31264 1 . THR 225 225 31264 1 . THR 226 226 31264 1 . LEU 227 227 31264 1 . ASN 228 228 31264 1 . ASP 229 229 31264 1 . PHE 230 230 31264 1 . ASN 231 231 31264 1 . LEU 232 232 31264 1 . VAL 233 233 31264 1 . ALA 234 234 31264 1 . MET 235 235 31264 1 . LYS 236 236 31264 1 . TYR 237 237 31264 1 . ASN 238 238 31264 1 . TYR 239 239 31264 1 . GLU 240 240 31264 1 . PRO 241 241 31264 1 . LEU 242 242 31264 1 . THR 243 243 31264 1 . GLN 244 244 31264 1 . ASP 245 245 31264 1 . HIS 246 246 31264 1 . VAL 247 247 31264 1 . ASP 248 248 31264 1 . ILE 249 249 31264 1 . LEU 250 250 31264 1 . GLY 251 251 31264 1 . PRO 252 252 31264 1 . LEU 253 253 31264 1 . SER 254 254 31264 1 . ALA 255 255 31264 1 . GLN 256 256 31264 1 . THR 257 257 31264 1 . GLY 258 258 31264 1 . ILE 259 259 31264 1 . ALA 260 260 31264 1 . VAL 261 261 31264 1 . LEU 262 262 31264 1 . ASP 263 263 31264 1 . MET 264 264 31264 1 . CYS 265 265 31264 1 . ALA 266 266 31264 1 . SER 267 267 31264 1 . LEU 268 268 31264 1 . LYS 269 269 31264 1 . GLU 270 270 31264 1 . LEU 271 271 31264 1 . LEU 272 272 31264 1 . GLN 273 273 31264 1 . ASN 274 274 31264 1 . GLY 275 275 31264 1 . MET 276 276 31264 1 . ASN 277 277 31264 1 . GLY 278 278 31264 1 . ARG 279 279 31264 1 . THR 280 280 31264 1 . ILE 281 281 31264 1 . LEU 282 282 31264 1 . GLY 283 283 31264 1 . SER 284 284 31264 1 . ALA 285 285 31264 1 . LEU 286 286 31264 1 . LEU 287 287 31264 1 . GLU 288 288 31264 1 . ASP 289 289 31264 1 . GLU 290 290 31264 1 . PHE 291 291 31264 1 . THR 292 292 31264 1 . PRO 293 293 31264 1 . PHE 294 294 31264 1 . ASP 295 295 31264 1 . VAL 296 296 31264 1 . VAL 297 297 31264 1 . ARG 298 298 31264 1 . GLN 299 299 31264 1 . CYS 300 300 31264 1 . SER 301 301 31264 1 . GLY 302 302 31264 1 . VAL 303 303 31264 1 . THR 304 304 31264 1 . PHE 305 305 31264 1 . GLN 306 306 31264 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 31264 _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 . 'Severe acute respiratory syndrome coronavirus 2' SARS-CoV-2 . . Viruses . Betacoronavirus HCoV-SARS SARS-CoV-2 . . . . . . . . . . 'rep, 1a-1b' . 31264 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 31264 _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' . . 562 Escherichia coli . . . . . . . . . . 31264 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31264 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 20 mM sodium chloride, 0.02 % sodium azide, 25 mM HEPES, 1 mM TCEP, 500 uM [U-13C; U-15N; U-2H] MPro(10,306,H41Q), 97% H2O / 3% D2O ; _Sample.Aggregate_sample_number . _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 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 31264 1 2 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 31264 1 3 HEPES 'natural abundance' . . . . . . 25 . . mM . . . . 31264 1 4 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 31264 1 5 MPro(10,306,H41Q) '[U-13C; U-15N; U-2H]' . . 1 $entity_1 . . 500 . . uM . . . . 31264 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 31264 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 20 mM sodium chloride, 0.02 % sodium azide, 25 mM HEPES, 1 mM TCEP, 430 uM [U-13C; U-15N; U-2H] MPro(10,306,H41Q), 13 mg/mL Pf1 phage, 97% H2O / 3% D2O ; _Sample.Aggregate_sample_number . _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 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 31264 2 2 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 31264 2 3 HEPES 'natural abundance' . . . . . . 25 . . mM . . . . 31264 2 4 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 31264 2 5 MPro(10,306,H41Q) '[U-13C; U-15N; U-2H]' . . 1 $entity_1 . . 430 . . uM . . . . 31264 2 6 'Pf1 phage' 'natural abundance' . . . . . . 13 . . mg/mL . . . . 31264 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 31264 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 20 . mM 31264 1 pH 6.9 . pH 31264 1 pressure 1 . bar 31264 1 temperature 288 . K 31264 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 31264 _Sample_condition_list.ID 2 _Sample_condition_list.Name . _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' 20 . mM 31264 2 pH 6.9 . pH 31264 2 pressure 1 . bar 31264 2 temperature 298 . K 31264 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31264 _Software.ID 1 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 31264 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 31264 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31264 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 31264 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 31264 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31264 _Software.ID 3 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 31264 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 31264 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 31264 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 31264 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 31264 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE NEO' . 800 . . . 31264 1 2 NMR_spectrometer_2 Bruker 'AVANCE NEO' . 600 . . . 31264 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 31264 _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-HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31264 1 2 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31264 1 3 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31264 1 4 '3D HNCB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31264 1 5 '3D HN(COCA)CB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31264 1 6 '4D 1H-15N TROSY-NOESY-TROSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31264 1 7 '2D 1H-15N ARTSY' no . . . . . . . . . . . . 2 $sample_2 anisotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31264 1 8 "2D 15-15N QJNC' TROSY" no . . . . . . . . . . . . 2 $sample_2 anisotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31264 1 9 '3D TATER-HNCO' no . . . . . . . . . . . . 2 $sample_2 anisotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31264 1 10 "3D QJC'CA HNCO" no . . . . . . . . . . . . 2 $sample_2 anisotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31264 1 11 '3D ARTSY-HNCO' no . . . . . . . . . . . . 2 $sample_2 anisotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31264 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 31264 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 'Deuterium Oxide' protons . . . . ppm 0.000 internal indirect 0.251449530 . . . . . 31264 1 H 1 'Deuterium Oxide' protons . . . . ppm 4.7 internal direct 1.0 . . . . . 31264 1 N 15 'Deuterium Oxide' protons . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 31264 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 31264 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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-HSQC' . . . 31264 1 2 '3D HNCA' . . . 31264 1 3 '3D HNCO' . . . 31264 1 4 '3D HNCB' . . . 31264 1 5 '3D HN(COCA)CB' . . . 31264 1 6 '4D 1H-15N TROSY-NOESY-TROSY' . . . 31264 1 7 '2D 1H-15N ARTSY' . . . 31264 1 8 "2D 15-15N QJNC' TROSY" . . . 31264 1 9 '3D TATER-HNCO' . . . 31264 1 10 "3D QJC'CA HNCO" . . . 31264 1 11 '3D ARTSY-HNCO' . . . 31264 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 12 12 LYS H H 1 8.295576958 0.04120549936 . 1 . . . . A 12 LYS H . 31264 1 2 . 1 . 1 12 12 LYS CA C 13 57.14540668 0.007529194676 . 1 . . . . A 12 LYS CA . 31264 1 3 . 1 . 1 12 12 LYS N N 15 119.4438064 0.2674804739 . 1 . . . . A 12 LYS N . 31264 1 4 . 1 . 1 13 13 VAL H H 1 7.807748958 0.0593444895 . 1 . . . . A 13 VAL H . 31264 1 5 . 1 . 1 13 13 VAL CA C 13 64.93183934 0.06441630021 . 1 . . . . A 13 VAL CA . 31264 1 6 . 1 . 1 13 13 VAL CB C 13 30.82148406 . . 1 . . . . A 13 VAL CB . 31264 1 7 . 1 . 1 13 13 VAL N N 15 118.3620504 0.244925875 . 1 . . . . A 13 VAL N . 31264 1 8 . 1 . 1 14 14 GLU H H 1 9.276613228 0.05858650442 . 1 . . . . A 14 GLU H . 31264 1 9 . 1 . 1 14 14 GLU CA C 13 60.78952776 0.02674883828 . 1 . . . . A 14 GLU CA . 31264 1 10 . 1 . 1 14 14 GLU CB C 13 28.30665193 0 . 1 . . . . A 14 GLU CB . 31264 1 11 . 1 . 1 14 14 GLU N N 15 123.2704609 0.2988688437 . 1 . . . . A 14 GLU N . 31264 1 12 . 1 . 1 15 15 GLY H H 1 7.69097224 0.04382420933 . 1 . . . . A 15 GLY H . 31264 1 13 . 1 . 1 15 15 GLY CA C 13 45.62741283 0.02961712293 . 1 . . . . A 15 GLY CA . 31264 1 14 . 1 . 1 15 15 GLY N N 15 103.4606918 0.1255675475 . 1 . . . . A 15 GLY N . 31264 1 15 . 1 . 1 16 16 CYS H H 1 8.051782681 0.04469016811 . 1 . . . . A 16 CYS H . 31264 1 16 . 1 . 1 16 16 CYS CA C 13 57.6931625 0.07711639961 . 1 . . . . A 16 CYS CA . 31264 1 17 . 1 . 1 16 16 CYS CB C 13 28.73261784 . . 1 . . . . A 16 CYS CB . 31264 1 18 . 1 . 1 16 16 CYS N N 15 116.3661621 0.2119906435 . 1 . . . . A 16 CYS N . 31264 1 19 . 1 . 1 17 17 MET H H 1 7.249880703 0.04434219904 . 1 . . . . A 17 MET H . 31264 1 20 . 1 . 1 17 17 MET CA C 13 53.45742143 0.006831607774 . 1 . . . . A 17 MET CA . 31264 1 21 . 1 . 1 17 17 MET N N 15 118.1717657 0.2384445368 . 1 . . . . A 17 MET N . 31264 1 22 . 1 . 1 18 18 VAL H H 1 8.821706499 0.003208120547 . 1 . . . . A 18 VAL H . 31264 1 23 . 1 . 1 18 18 VAL CA C 13 58.59861078 0.08448028982 . 1 . . . . A 18 VAL CA . 31264 1 24 . 1 . 1 18 18 VAL N N 15 115.8019389 0.02755766962 . 1 . . . . A 18 VAL N . 31264 1 25 . 1 . 1 19 19 GLN H H 1 8.637939481 0.04236536597 . 1 . . . . A 19 GLN H . 31264 1 26 . 1 . 1 19 19 GLN CA C 13 54.36922687 0.06661592737 . 1 . . . . A 19 GLN CA . 31264 1 27 . 1 . 1 19 19 GLN CB C 13 31.36861702 . . 1 . . . . A 19 GLN CB . 31264 1 28 . 1 . 1 19 19 GLN N N 15 120.1376007 0.2596134837 . 1 . . . . A 19 GLN N . 31264 1 29 . 1 . 1 21 21 THR H H 1 8.572409384 0.04349130931 . 1 . . . . A 21 THR H . 31264 1 30 . 1 . 1 21 21 THR CA C 13 60.36466064 0.0286583224 . 1 . . . . A 21 THR CA . 31264 1 31 . 1 . 1 21 21 THR CB C 13 70.5513663 . . 1 . . . . A 21 THR CB . 31264 1 32 . 1 . 1 21 21 THR N N 15 123.686705 0.3012604462 . 1 . . . . A 21 THR N . 31264 1 33 . 1 . 1 22 22 CYS H H 1 8.861803536 0.04143000277 . 1 . . . . A 22 CYS H . 31264 1 34 . 1 . 1 22 22 CYS CA C 13 57.75614603 0.05746814831 . 1 . . . . A 22 CYS CA . 31264 1 35 . 1 . 1 22 22 CYS CB C 13 27.18544833 . . 1 . . . . A 22 CYS CB . 31264 1 36 . 1 . 1 22 22 CYS N N 15 127.6963101 0.3564621801 . 1 . . . . A 22 CYS N . 31264 1 37 . 1 . 1 23 23 GLY H H 1 9.224701683 0.04388837709 . 1 . . . . A 23 GLY H . 31264 1 38 . 1 . 1 23 23 GLY CA C 13 46.52100973 0.01101199945 . 1 . . . . A 23 GLY CA . 31264 1 39 . 1 . 1 23 23 GLY N N 15 120.4119386 0.32164947 . 1 . . . . A 23 GLY N . 31264 1 40 . 1 . 1 24 24 THR H H 1 8.70444554 0.04129439046 . 1 . . . . A 24 THR H . 31264 1 41 . 1 . 1 24 24 THR CA C 13 61.02601844 0.005143913239 . 1 . . . . A 24 THR CA . 31264 1 42 . 1 . 1 24 24 THR CB C 13 68.23069208 . . 1 . . . . A 24 THR CB . 31264 1 43 . 1 . 1 24 24 THR N N 15 118.0652906 0.2395335754 . 1 . . . . A 24 THR N . 31264 1 44 . 1 . 1 25 25 THR H H 1 8.096954842 0.04448222732 . 1 . . . . A 25 THR H . 31264 1 45 . 1 . 1 25 25 THR CA C 13 62.32828744 0.07795636963 . 1 . . . . A 25 THR CA . 31264 1 46 . 1 . 1 25 25 THR N N 15 123.1064504 0.299060875 . 1 . . . . A 25 THR N . 31264 1 47 . 1 . 1 40 40 ARG H H 1 8.313795165 0.04326482466 . 1 . . . . A 40 ARG H . 31264 1 48 . 1 . 1 40 40 ARG CA C 13 58.36306879 0.006346597714 . 1 . . . . A 40 ARG CA . 31264 1 49 . 1 . 1 40 40 ARG CB C 13 28.13795059 . . 1 . . . . A 40 ARG CB . 31264 1 50 . 1 . 1 40 40 ARG N N 15 123.0278689 0.2953328273 . 1 . . . . A 40 ARG N . 31264 1 51 . 1 . 1 41 41 GLN H H 1 8.089733327 0.04749282568 . 1 . . . . A 41 GLN H . 31264 1 52 . 1 . 1 41 41 GLN CA C 13 57.68288913 0.07732653469 . 1 . . . . A 41 GLN CA . 31264 1 53 . 1 . 1 41 41 GLN CB C 13 29.24797323 0 . 1 . . . . A 41 GLN CB . 31264 1 54 . 1 . 1 41 41 GLN N N 15 115.9360084 0.216729591 . 1 . . . . A 41 GLN N . 31264 1 55 . 1 . 1 42 42 VAL H H 1 7.472189951 0.04379604431 . 1 . . . . A 42 VAL H . 31264 1 56 . 1 . 1 42 42 VAL CA C 13 63.51820885 0.003347014 . 1 . . . . A 42 VAL CA . 31264 1 57 . 1 . 1 42 42 VAL CB C 13 30.8932944 . . 1 . . . . A 42 VAL CB . 31264 1 58 . 1 . 1 42 42 VAL N N 15 124.4495515 0.323829582 . 1 . . . . A 42 VAL N . 31264 1 59 . 1 . 1 43 43 ILE H H 1 7.454417738 0.04861320586 . 1 . . . . A 43 ILE H . 31264 1 60 . 1 . 1 43 43 ILE CA C 13 61.8698846 0.1226083764 . 1 . . . . A 43 ILE CA . 31264 1 61 . 1 . 1 43 43 ILE CB C 13 37.22304855 . . 1 . . . . A 43 ILE CB . 31264 1 62 . 1 . 1 43 43 ILE N N 15 110.1088891 0.1643042064 . 1 . . . . A 43 ILE N . 31264 1 63 . 1 . 1 44 44 CYS H H 1 7.867555177 0.04840602022 . 1 . . . . A 44 CYS H . 31264 1 64 . 1 . 1 44 44 CYS CA C 13 56.31088695 0.05859390231 . 1 . . . . A 44 CYS CA . 31264 1 65 . 1 . 1 44 44 CYS CB C 13 29.06816526 . . 1 . . . . A 44 CYS CB . 31264 1 66 . 1 . 1 44 44 CYS N N 15 120.6142909 0.3070920397 . 1 . . . . A 44 CYS N . 31264 1 67 . 1 . 1 45 45 THR H H 1 9.308900771 0.04154384065 . 1 . . . . A 45 THR H . 31264 1 68 . 1 . 1 45 45 THR CA C 13 60.72552157 0.003563720972 . 1 . . . . A 45 THR CA . 31264 1 69 . 1 . 1 45 45 THR CB C 13 70.84587016 . . 1 . . . . A 45 THR CB . 31264 1 70 . 1 . 1 45 45 THR N N 15 115.6541598 0.2336436626 . 1 . . . . A 45 THR N . 31264 1 71 . 1 . 1 46 46 SER H H 1 8.838315282 0.04434808747 . 1 . . . . A 46 SER H . 31264 1 72 . 1 . 1 46 46 SER CA C 13 61.58079336 0.0436820662 . 1 . . . . A 46 SER CA . 31264 1 73 . 1 . 1 46 46 SER N N 15 116.2304096 0.2153940216 . 1 . . . . A 46 SER N . 31264 1 74 . 1 . 1 47 47 GLU H H 1 8.042952725 0.04521535881 . 1 . . . . A 47 GLU H . 31264 1 75 . 1 . 1 47 47 GLU CA C 13 58.4464092 0.0194568755 . 1 . . . . A 47 GLU CA . 31264 1 76 . 1 . 1 47 47 GLU CB C 13 28.5619676 . . 1 . . . . A 47 GLU CB . 31264 1 77 . 1 . 1 47 47 GLU N N 15 120.5798135 0.2686519033 . 1 . . . . A 47 GLU N . 31264 1 78 . 1 . 1 48 48 ASP H H 1 7.626644955 0.04024398012 . 1 . . . . A 48 ASP H . 31264 1 79 . 1 . 1 48 48 ASP CA C 13 56.26076076 0.04916725562 . 1 . . . . A 48 ASP CA . 31264 1 80 . 1 . 1 48 48 ASP CB C 13 40.64606302 . . 1 . . . . A 48 ASP CB . 31264 1 81 . 1 . 1 48 48 ASP N N 15 120.642097 0.2877254529 . 1 . . . . A 48 ASP N . 31264 1 82 . 1 . 1 49 49 MET H H 1 7.205683817 0.04528460058 . 1 . . . . A 49 MET H . 31264 1 83 . 1 . 1 49 49 MET CA C 13 55.04500495 0.04613048985 . 1 . . . . A 49 MET CA . 31264 1 84 . 1 . 1 49 49 MET CB C 13 30.13419169 . . 1 . . . . A 49 MET CB . 31264 1 85 . 1 . 1 49 49 MET N N 15 112.932637 0.2280775132 . 1 . . . . A 49 MET N . 31264 1 86 . 1 . 1 50 50 LEU H H 1 7.252117818 0.04613409872 . 1 . . . . A 50 LEU H . 31264 1 87 . 1 . 1 50 50 LEU CA C 13 57.39582226 0.02846072987 . 1 . . . . A 50 LEU CA . 31264 1 88 . 1 . 1 50 50 LEU CB C 13 40.62362039 . . 1 . . . . A 50 LEU CB . 31264 1 89 . 1 . 1 50 50 LEU N N 15 119.9134725 0.2550454238 . 1 . . . . A 50 LEU N . 31264 1 90 . 1 . 1 51 51 ASN H H 1 7.579620377 0.04306067793 . 1 . . . . A 51 ASN H . 31264 1 91 . 1 . 1 51 51 ASN CA C 13 52.02888072 0.0637399092 . 1 . . . . A 51 ASN CA . 31264 1 92 . 1 . 1 51 51 ASN N N 15 112.2454182 0.1891762456 . 1 . . . . A 51 ASN N . 31264 1 93 . 1 . 1 53 53 ASN H H 1 8.378356801 0.04113802936 . 1 . . . . A 53 ASN H . 31264 1 94 . 1 . 1 53 53 ASN CA C 13 50.50552016 0.009999430923 . 1 . . . . A 53 ASN CA . 31264 1 95 . 1 . 1 53 53 ASN CB C 13 36.09502264 . . 1 . . . . A 53 ASN CB . 31264 1 96 . 1 . 1 53 53 ASN N N 15 122.6714366 0.2840647785 . 1 . . . . A 53 ASN N . 31264 1 97 . 1 . 1 54 54 TYR H H 1 8.147321982 0.04172667109 . 1 . . . . A 54 TYR H . 31264 1 98 . 1 . 1 54 54 TYR CA C 13 64.34119097 0.04606503799 . 1 . . . . A 54 TYR CA . 31264 1 99 . 1 . 1 54 54 TYR CB C 13 38.21243168 . . 1 . . . . A 54 TYR CB . 31264 1 100 . 1 . 1 54 54 TYR N N 15 120.5536781 0.2580357587 . 1 . . . . A 54 TYR N . 31264 1 101 . 1 . 1 55 55 GLU H H 1 8.654651389 0.04256245804 . 1 . . . . A 55 GLU H . 31264 1 102 . 1 . 1 55 55 GLU CA C 13 60.13571618 0.007337802377 . 1 . . . . A 55 GLU CA . 31264 1 103 . 1 . 1 55 55 GLU CB C 13 27.98232839 . . 1 . . . . A 55 GLU CB . 31264 1 104 . 1 . 1 55 55 GLU N N 15 117.4357075 0.2265440783 . 1 . . . . A 55 GLU N . 31264 1 105 . 1 . 1 56 56 ASP H H 1 7.253120986 0.04264820435 . 1 . . . . A 56 ASP H . 31264 1 106 . 1 . 1 56 56 ASP CA C 13 56.25893208 0.01314131839 . 1 . . . . A 56 ASP CA . 31264 1 107 . 1 . 1 56 56 ASP CB C 13 41.19908351 . . 1 . . . . A 56 ASP CB . 31264 1 108 . 1 . 1 56 56 ASP N N 15 119.4134709 0.2579249019 . 1 . . . . A 56 ASP N . 31264 1 109 . 1 . 1 57 57 LEU H H 1 8.287465005 0.04578067555 . 1 . . . . A 57 LEU H . 31264 1 110 . 1 . 1 57 57 LEU CA C 13 57.04646932 0.008170363807 . 1 . . . . A 57 LEU CA . 31264 1 111 . 1 . 1 57 57 LEU N N 15 118.1889395 0.23406677 . 1 . . . . A 57 LEU N . 31264 1 112 . 1 . 1 58 58 LEU H H 1 8.294680934 0.0453586563 . 1 . . . . A 58 LEU H . 31264 1 113 . 1 . 1 58 58 LEU CA C 13 57.09668822 0.06175942158 . 1 . . . . A 58 LEU CA . 31264 1 114 . 1 . 1 58 58 LEU CB C 13 40.54782639 . . 1 . . . . A 58 LEU CB . 31264 1 115 . 1 . 1 58 58 LEU N N 15 119.5732244 0.323069472 . 1 . . . . A 58 LEU N . 31264 1 116 . 1 . 1 59 59 ILE H H 1 7.380980295 0.05961379266 . 1 . . . . A 59 ILE H . 31264 1 117 . 1 . 1 59 59 ILE CA C 13 63.00614537 0.07727754538 . 1 . . . . A 59 ILE CA . 31264 1 118 . 1 . 1 59 59 ILE CB C 13 37.24807955 . . 1 . . . . A 59 ILE CB . 31264 1 119 . 1 . 1 59 59 ILE N N 15 117.4768504 0.2479420373 . 1 . . . . A 59 ILE N . 31264 1 120 . 1 . 1 60 60 ARG H H 1 7.025343179 0.05281806882 . 1 . . . . A 60 ARG H . 31264 1 121 . 1 . 1 60 60 ARG CA C 13 55.89223622 0.006737186934 . 1 . . . . A 60 ARG CA . 31264 1 122 . 1 . 1 60 60 ARG CB C 13 29.58087092 . . 1 . . . . A 60 ARG CB . 31264 1 123 . 1 . 1 60 60 ARG N N 15 117.2159529 0.2429346005 . 1 . . . . A 60 ARG N . 31264 1 124 . 1 . 1 61 61 LYS H H 1 7.727229624 0.04182832093 . 1 . . . . A 61 LYS H . 31264 1 125 . 1 . 1 61 61 LYS CA C 13 53.11034339 0.0545767171 . 1 . . . . A 61 LYS CA . 31264 1 126 . 1 . 1 61 61 LYS CB C 13 32.38312888 . . 1 . . . . A 61 LYS CB . 31264 1 127 . 1 . 1 61 61 LYS N N 15 119.1392474 0.245480282 . 1 . . . . A 61 LYS N . 31264 1 128 . 1 . 1 64 64 HIS H H 1 7.594486271 0.04673060222 . 1 . . . . A 64 HIS H . 31264 1 129 . 1 . 1 64 64 HIS CA C 13 56.90769027 0.1028531577 . 1 . . . . A 64 HIS CA . 31264 1 130 . 1 . 1 64 64 HIS CB C 13 29.02705471 . . 1 . . . . A 64 HIS CB . 31264 1 131 . 1 . 1 64 64 HIS N N 15 111.9521073 0.2084850145 . 1 . . . . A 64 HIS N . 31264 1 132 . 1 . 1 65 65 ASN H H 1 7.642435055 0.04565935964 . 1 . . . . A 65 ASN H . 31264 1 133 . 1 . 1 65 65 ASN CA C 13 54.54924155 0.03093464804 . 1 . . . . A 65 ASN CA . 31264 1 134 . 1 . 1 65 65 ASN CB C 13 38.9830843 . . 1 . . . . A 65 ASN CB . 31264 1 135 . 1 . 1 65 65 ASN N N 15 116.852865 0.2298473668 . 1 . . . . A 65 ASN N . 31264 1 136 . 1 . 1 66 66 PHE H H 1 7.390552027 0.04460898221 . 1 . . . . A 66 PHE H . 31264 1 137 . 1 . 1 66 66 PHE CA C 13 56.85328952 0.06503418623 . 1 . . . . A 66 PHE CA . 31264 1 138 . 1 . 1 66 66 PHE CB C 13 40.36996041 . . 1 . . . . A 66 PHE CB . 31264 1 139 . 1 . 1 66 66 PHE N N 15 117.4640534 0.2056671646 . 1 . . . . A 66 PHE N . 31264 1 140 . 1 . 1 67 67 LEU H H 1 8.992615334 0.04560509663 . 1 . . . . A 67 LEU H . 31264 1 141 . 1 . 1 67 67 LEU CA C 13 53.07123656 0.07260864918 . 1 . . . . A 67 LEU CA . 31264 1 142 . 1 . 1 67 67 LEU CB C 13 41.98768988 . . 1 . . . . A 67 LEU CB . 31264 1 143 . 1 . 1 67 67 LEU N N 15 126.1390233 0.3335325836 . 1 . . . . A 67 LEU N . 31264 1 144 . 1 . 1 68 68 VAL H H 1 8.963830173 0.0429377069 . 1 . . . . A 68 VAL H . 31264 1 145 . 1 . 1 68 68 VAL CA C 13 60.17491355 0.007613546302 . 1 . . . . A 68 VAL CA . 31264 1 146 . 1 . 1 68 68 VAL CB C 13 31.71211491 . . 1 . . . . A 68 VAL CB . 31264 1 147 . 1 . 1 68 68 VAL N N 15 127.8471717 0.3627544641 . 1 . . . . A 68 VAL N . 31264 1 148 . 1 . 1 69 69 GLN H H 1 8.849090221 0.04499188977 . 1 . . . . A 69 GLN H . 31264 1 149 . 1 . 1 69 69 GLN CA C 13 53.90242473 0.02042760744 . 1 . . . . A 69 GLN CA . 31264 1 150 . 1 . 1 69 69 GLN N N 15 126.6096691 0.340007727 . 1 . . . . A 69 GLN N . 31264 1 151 . 1 . 1 70 70 ALA H H 1 8.989259521 0.04071871439 . 1 . . . . A 70 ALA H . 31264 1 152 . 1 . 1 70 70 ALA CA C 13 50.37089923 1.399811596 . 1 . . . . A 70 ALA CA . 31264 1 153 . 1 . 1 70 70 ALA CB C 13 18.91520744 . . 1 . . . . A 70 ALA CB . 31264 1 154 . 1 . 1 70 70 ALA N N 15 131.9050796 0.4086167365 . 1 . . . . A 70 ALA N . 31264 1 155 . 1 . 1 71 71 GLY H H 1 9.014561189 0.042982963 . 1 . . . . A 71 GLY H . 31264 1 156 . 1 . 1 71 71 GLY CA C 13 46.93605444 0.01662452753 . 1 . . . . A 71 GLY CA . 31264 1 157 . 1 . 1 71 71 GLY N N 15 115.7547653 0.2241616359 . 1 . . . . A 71 GLY N . 31264 1 158 . 1 . 1 72 72 ASN H H 1 8.888098232 0.04393010861 . 1 . . . . A 72 ASN H . 31264 1 159 . 1 . 1 72 72 ASN CA C 13 52.94415473 0.005416710358 . 1 . . . . A 72 ASN CA . 31264 1 160 . 1 . 1 72 72 ASN N N 15 125.2705358 0.3796449545 . 1 . . . . A 72 ASN N . 31264 1 161 . 1 . 1 73 73 VAL H H 1 7.826563916 0.04397031133 . 1 . . . . A 73 VAL H . 31264 1 162 . 1 . 1 73 73 VAL CA C 13 61.40808611 0.003660581625 . 1 . . . . A 73 VAL CA . 31264 1 163 . 1 . 1 73 73 VAL CB C 13 32.99901197 . . 1 . . . . A 73 VAL CB . 31264 1 164 . 1 . 1 73 73 VAL N N 15 121.3568395 0.2735916124 . 1 . . . . A 73 VAL N . 31264 1 165 . 1 . 1 74 74 GLN H H 1 8.477294061 0.04308738342 . 1 . . . . A 74 GLN H . 31264 1 166 . 1 . 1 74 74 GLN CA C 13 53.58390912 1.393267777 . 1 . . . . A 74 GLN CA . 31264 1 167 . 1 . 1 74 74 GLN CB C 13 28.27601538 1.805831375 . 1 . . . . A 74 GLN CB . 31264 1 168 . 1 . 1 74 74 GLN N N 15 126.0172223 0.4346073992 . 1 . . . . A 74 GLN N . 31264 1 169 . 1 . 1 75 75 LEU H H 1 8.303799483 0.0457462268 . 1 . . . . A 75 LEU H . 31264 1 170 . 1 . 1 75 75 LEU CA C 13 52.56329263 0.01857890668 . 1 . . . . A 75 LEU CA . 31264 1 171 . 1 . 1 75 75 LEU CB C 13 41.64457283 . . 1 . . . . A 75 LEU CB . 31264 1 172 . 1 . 1 75 75 LEU N N 15 126.1322591 0.3412247952 . 1 . . . . A 75 LEU N . 31264 1 173 . 1 . 1 76 76 ARG H H 1 8.358542332 0.04205140316 . 1 . . . . A 76 ARG H . 31264 1 174 . 1 . 1 76 76 ARG CA C 13 55.94745398 0.001570524549 . 1 . . . . A 76 ARG CA . 31264 1 175 . 1 . 1 76 76 ARG CB C 13 30.1314247 . . 1 . . . . A 76 ARG CB . 31264 1 176 . 1 . 1 76 76 ARG N N 15 124.6710504 0.3248093225 . 1 . . . . A 76 ARG N . 31264 1 177 . 1 . 1 77 77 VAL H H 1 8.220053647 0.04283899703 . 1 . . . . A 77 VAL H . 31264 1 178 . 1 . 1 77 77 VAL CA C 13 62.38744116 0.04069725846 . 1 . . . . A 77 VAL CA . 31264 1 179 . 1 . 1 77 77 VAL N N 15 126.0956775 0.4341291168 . 1 . . . . A 77 VAL N . 31264 1 180 . 1 . 1 78 78 ILE H H 1 9.256264845 0.03613187512 . 1 . . . . A 78 ILE H . 31264 1 181 . 1 . 1 78 78 ILE CA C 13 60.23389892 0.02332182531 . 1 . . . . A 78 ILE CA . 31264 1 182 . 1 . 1 78 78 ILE N N 15 121.2037002 0.127271944 . 1 . . . . A 78 ILE N . 31264 1 183 . 1 . 1 79 79 GLY H H 1 7.692643811 0.04159073112 . 1 . . . . A 79 GLY H . 31264 1 184 . 1 . 1 79 79 GLY CA C 13 45.2959683 0.04906031255 . 1 . . . . A 79 GLY CA . 31264 1 185 . 1 . 1 79 79 GLY N N 15 112.1767619 0.1936889781 . 1 . . . . A 79 GLY N . 31264 1 186 . 1 . 1 81 81 SER H H 1 8.364650062 0.05222429708 . 1 . . . . A 81 SER H . 31264 1 187 . 1 . 1 81 81 SER CA C 13 57.17214062 0.01951662646 . 1 . . . . A 81 SER CA . 31264 1 188 . 1 . 1 81 81 SER CB C 13 64.57737107 . . 1 . . . . A 81 SER CB . 31264 1 189 . 1 . 1 81 81 SER N N 15 113.1340159 0.2243788407 . 1 . . . . A 81 SER N . 31264 1 190 . 1 . 1 82 82 MET H H 1 8.980412414 0.04305683262 . 1 . . . . A 82 MET H . 31264 1 191 . 1 . 1 82 82 MET CA C 13 54.62003447 0.0279593093 . 1 . . . . A 82 MET CA . 31264 1 192 . 1 . 1 82 82 MET CB C 13 35.50994718 . . 1 . . . . A 82 MET CB . 31264 1 193 . 1 . 1 82 82 MET N N 15 123.2169812 0.2996561483 . 1 . . . . A 82 MET N . 31264 1 194 . 1 . 1 83 83 GLN H H 1 9.043184672 0.04544138679 . 1 . . . . A 83 GLN H . 31264 1 195 . 1 . 1 83 83 GLN CA C 13 53.87550773 0.05335636223 . 1 . . . . A 83 GLN CA . 31264 1 196 . 1 . 1 83 83 GLN CB C 13 29.48142774 . . 1 . . . . A 83 GLN CB . 31264 1 197 . 1 . 1 83 83 GLN N N 15 129.5296884 0.3894326834 . 1 . . . . A 83 GLN N . 31264 1 198 . 1 . 1 84 84 ASN H H 1 9.079891039 0.04213754132 . 1 . . . . A 84 ASN H . 31264 1 199 . 1 . 1 84 84 ASN CA C 13 55.26627155 0.0081676047 . 1 . . . . A 84 ASN CA . 31264 1 200 . 1 . 1 84 84 ASN CB C 13 36.69129076 . . 1 . . . . A 84 ASN CB . 31264 1 201 . 1 . 1 84 84 ASN N N 15 124.2010372 0.3077084354 . 1 . . . . A 84 ASN N . 31264 1 202 . 1 . 1 85 85 CYS H H 1 8.345243356 0.04415729788 . 1 . . . . A 85 CYS H . 31264 1 203 . 1 . 1 85 85 CYS CA C 13 58.56203428 0.1091445289 . 1 . . . . A 85 CYS CA . 31264 1 204 . 1 . 1 85 85 CYS CB C 13 27.21030744 . . 1 . . . . A 85 CYS CB . 31264 1 205 . 1 . 1 85 85 CYS N N 15 117.4442067 0.2224607606 . 1 . . . . A 85 CYS N . 31264 1 206 . 1 . 1 86 86 VAL H H 1 8.474629701 0.04343013454 . 1 . . . . A 86 VAL H . 31264 1 207 . 1 . 1 86 86 VAL CA C 13 59.8766931 0.03989442531 . 1 . . . . A 86 VAL CA . 31264 1 208 . 1 . 1 86 86 VAL CB C 13 34.36937039 . . 1 . . . . A 86 VAL CB . 31264 1 209 . 1 . 1 86 86 VAL N N 15 120.2703656 0.266912269 . 1 . . . . A 86 VAL N . 31264 1 210 . 1 . 1 92 92 ASP H H 1 8.18367735 0.04583753334 . 1 . . . . A 92 ASP H . 31264 1 211 . 1 . 1 92 92 ASP CA C 13 54.20980249 0.01277982095 . 1 . . . . A 92 ASP CA . 31264 1 212 . 1 . 1 92 92 ASP CB C 13 40.24922049 . . 1 . . . . A 92 ASP CB . 31264 1 213 . 1 . 1 92 92 ASP N N 15 117.6393789 0.228827598 . 1 . . . . A 92 ASP N . 31264 1 214 . 1 . 1 93 93 THR H H 1 6.92016013 0.04820728787 . 1 . . . . A 93 THR H . 31264 1 215 . 1 . 1 93 93 THR CA C 13 60.71547491 0.01635760486 . 1 . . . . A 93 THR CA . 31264 1 216 . 1 . 1 93 93 THR CB C 13 71.98867976 . . 1 . . . . A 93 THR CB . 31264 1 217 . 1 . 1 93 93 THR N N 15 114.3908202 0.204917648 . 1 . . . . A 93 THR N . 31264 1 218 . 1 . 1 94 94 ALA H H 1 8.623620424 0.04304279788 . 1 . . . . A 94 ALA H . 31264 1 219 . 1 . 1 94 94 ALA CA C 13 49.46188096 0.007410591307 . 1 . . . . A 94 ALA CA . 31264 1 220 . 1 . 1 94 94 ALA CB C 13 17.99194227 . . 1 . . . . A 94 ALA CB . 31264 1 221 . 1 . 1 94 94 ALA N N 15 127.9617749 0.3631453039 . 1 . . . . A 94 ALA N . 31264 1 222 . 1 . 1 95 95 ASN H H 1 8.036928726 0.04441112359 . 1 . . . . A 95 ASN H . 31264 1 223 . 1 . 1 95 95 ASN CA C 13 50.08550505 0.01989743908 . 1 . . . . A 95 ASN CA . 31264 1 224 . 1 . 1 95 95 ASN CB C 13 33.87922532 . . 1 . . . . A 95 ASN CB . 31264 1 225 . 1 . 1 95 95 ASN N N 15 121.3742611 0.2826112921 . 1 . . . . A 95 ASN N . 31264 1 226 . 1 . 1 100 100 LYS H H 1 8.302760669 0.04113356794 . 1 . . . . A 100 LYS H . 31264 1 227 . 1 . 1 100 100 LYS CA C 13 57.62623457 0.004152083972 . 1 . . . . A 100 LYS CA . 31264 1 228 . 1 . 1 100 100 LYS N N 15 121.0685287 0.2671046528 . 1 . . . . A 100 LYS N . 31264 1 229 . 1 . 1 101 101 TYR H H 1 8.141162678 0.04289636398 . 1 . . . . A 101 TYR H . 31264 1 230 . 1 . 1 101 101 TYR CA C 13 56.03506122 0.02333791496 . 1 . . . . A 101 TYR CA . 31264 1 231 . 1 . 1 101 101 TYR CB C 13 42.01843011 . . 1 . . . . A 101 TYR CB . 31264 1 232 . 1 . 1 101 101 TYR N N 15 121.9735916 0.2774604991 . 1 . . . . A 101 TYR N . 31264 1 233 . 1 . 1 102 102 LYS H H 1 8.896610635 0.04112087381 . 1 . . . . A 102 LYS H . 31264 1 234 . 1 . 1 102 102 LYS CA C 13 54.43482705 0.006501206244 . 1 . . . . A 102 LYS CA . 31264 1 235 . 1 . 1 102 102 LYS CB C 13 35.75753731 . . 1 . . . . A 102 LYS CB . 31264 1 236 . 1 . 1 102 102 LYS N N 15 118.3260793 0.2416842366 . 1 . . . . A 102 LYS N . 31264 1 237 . 1 . 1 103 103 PHE H H 1 8.841355812 0.04252803994 . 1 . . . . A 103 PHE H . 31264 1 238 . 1 . 1 103 103 PHE CA C 13 52.8321906 0.03417888359 . 1 . . . . A 103 PHE CA . 31264 1 239 . 1 . 1 103 103 PHE CB C 13 36.87238547 . . 1 . . . . A 103 PHE CB . 31264 1 240 . 1 . 1 103 103 PHE N N 15 122.5849268 0.3025027243 . 1 . . . . A 103 PHE N . 31264 1 241 . 1 . 1 104 104 VAL H H 1 8.545039416 0.04265980851 . 1 . . . . A 104 VAL H . 31264 1 242 . 1 . 1 104 104 VAL CA C 13 59.00663524 0.01794561146 . 1 . . . . A 104 VAL CA . 31264 1 243 . 1 . 1 104 104 VAL CB C 13 34.86836915 . . 1 . . . . A 104 VAL CB . 31264 1 244 . 1 . 1 104 104 VAL N N 15 118.7192692 0.2449221544 . 1 . . . . A 104 VAL N . 31264 1 245 . 1 . 1 105 105 ARG H H 1 8.424436209 0.04095537595 . 1 . . . . A 105 ARG H . 31264 1 246 . 1 . 1 105 105 ARG CA C 13 54.3316529 0.01901654893 . 1 . . . . A 105 ARG CA . 31264 1 247 . 1 . 1 105 105 ARG CB C 13 31.20013386 . . 1 . . . . A 105 ARG CB . 31264 1 248 . 1 . 1 105 105 ARG N N 15 123.9517084 0.2994648553 . 1 . . . . A 105 ARG N . 31264 1 249 . 1 . 1 106 106 ILE H H 1 8.290503877 0.04553616254 . 1 . . . . A 106 ILE H . 31264 1 250 . 1 . 1 106 106 ILE CA C 13 59.63620136 0.02639188956 . 1 . . . . A 106 ILE CA . 31264 1 251 . 1 . 1 106 106 ILE CB C 13 40.6525878 0.06260055897 . 1 . . . . A 106 ILE CB . 31264 1 252 . 1 . 1 106 106 ILE N N 15 123.5835557 0.3053534405 . 1 . . . . A 106 ILE N . 31264 1 253 . 1 . 1 107 107 GLN H H 1 7.746266041 0.04533009336 . 1 . . . . A 107 GLN H . 31264 1 254 . 1 . 1 107 107 GLN CA C 13 52.59753951 0.02886123551 . 1 . . . . A 107 GLN CA . 31264 1 255 . 1 . 1 107 107 GLN CB C 13 28.78051973 0 . 1 . . . . A 107 GLN CB . 31264 1 256 . 1 . 1 107 107 GLN N N 15 116.9284337 0.8854461988 . 1 . . . . A 107 GLN N . 31264 1 257 . 1 . 1 109 109 GLY H H 1 8.405679144 0.04740345591 . 1 . . . . A 109 GLY H . 31264 1 258 . 1 . 1 109 109 GLY CA C 13 45.05921549 0.05743432881 . 1 . . . . A 109 GLY CA . 31264 1 259 . 1 . 1 109 109 GLY N N 15 111.2008894 0.1655598617 . 1 . . . . A 109 GLY N . 31264 1 260 . 1 . 1 110 110 GLN H H 1 7.396060931 0.04792665076 . 1 . . . . A 110 GLN H . 31264 1 261 . 1 . 1 110 110 GLN CA C 13 54.79398902 0.01885750366 . 1 . . . . A 110 GLN CA . 31264 1 262 . 1 . 1 110 110 GLN CB C 13 28.80037003 . . 1 . . . . A 110 GLN CB . 31264 1 263 . 1 . 1 110 110 GLN N N 15 119.9168027 0.2693563216 . 1 . . . . A 110 GLN N . 31264 1 264 . 1 . 1 111 111 THR H H 1 8.4338095 0.04096592257 . 1 . . . . A 111 THR H . 31264 1 265 . 1 . 1 111 111 THR CA C 13 61.98102559 0.00535194324 . 1 . . . . A 111 THR CA . 31264 1 266 . 1 . 1 111 111 THR CB C 13 69.52983838 . . 1 . . . . A 111 THR CB . 31264 1 267 . 1 . 1 111 111 THR N N 15 119.5339111 0.2573538148 . 1 . . . . A 111 THR N . 31264 1 268 . 1 . 1 112 112 PHE H H 1 8.94534113 0.04339846193 . 1 . . . . A 112 PHE H . 31264 1 269 . 1 . 1 112 112 PHE CA C 13 55.32104323 0.01622456068 . 1 . . . . A 112 PHE CA . 31264 1 270 . 1 . 1 112 112 PHE CB C 13 38.92039054 . . 1 . . . . A 112 PHE CB . 31264 1 271 . 1 . 1 112 112 PHE N N 15 120.9119584 0.2785125534 . 1 . . . . A 112 PHE N . 31264 1 272 . 1 . 1 113 113 SER H H 1 8.447975588 0.0442088319 . 1 . . . . A 113 SER H . 31264 1 273 . 1 . 1 113 113 SER CA C 13 57.04074997 0.03025525905 . 1 . . . . A 113 SER CA . 31264 1 274 . 1 . 1 113 113 SER CB C 13 64.03925948 . . 1 . . . . A 113 SER CB . 31264 1 275 . 1 . 1 113 113 SER N N 15 114.8968934 0.2114400818 . 1 . . . . A 113 SER N . 31264 1 276 . 1 . 1 114 114 VAL H H 1 9.165057002 0.04496904806 . 1 . . . . A 114 VAL H . 31264 1 277 . 1 . 1 114 114 VAL CA C 13 60.02742969 0.12563766 . 1 . . . . A 114 VAL CA . 31264 1 278 . 1 . 1 114 114 VAL CB C 13 34.31093665 . . 1 . . . . A 114 VAL CB . 31264 1 279 . 1 . 1 114 114 VAL N N 15 121.6583234 0.2758206075 . 1 . . . . A 114 VAL N . 31264 1 280 . 1 . 1 115 115 LEU H H 1 8.037243682 0.05120873759 . 1 . . . . A 115 LEU H . 31264 1 281 . 1 . 1 115 115 LEU CA C 13 52.49127684 0.009414550309 . 1 . . . . A 115 LEU CA . 31264 1 282 . 1 . 1 115 115 LEU CB C 13 41.172607 . . 1 . . . . A 115 LEU CB . 31264 1 283 . 1 . 1 115 115 LEU N N 15 128.1346523 0.350383405 . 1 . . . . A 115 LEU N . 31264 1 284 . 1 . 1 116 116 ALA H H 1 8.882317104 0.04104202343 . 1 . . . . A 116 ALA H . 31264 1 285 . 1 . 1 116 116 ALA CA C 13 52.32750362 0.005253848287 . 1 . . . . A 116 ALA CA . 31264 1 286 . 1 . 1 116 116 ALA CB C 13 18.18728984 . . 1 . . . . A 116 ALA CB . 31264 1 287 . 1 . 1 116 116 ALA N N 15 132.63918 0.07390081529 . 1 . . . . A 116 ALA N . 31264 1 288 . 1 . 1 117 117 CYS H H 1 8.282822068 0.04439698325 . 1 . . . . A 117 CYS H . 31264 1 289 . 1 . 1 117 117 CYS CA C 13 57.41897364 0.05723495362 . 1 . . . . A 117 CYS CA . 31264 1 290 . 1 . 1 117 117 CYS CB C 13 29.06114583 . . 1 . . . . A 117 CYS CB . 31264 1 291 . 1 . 1 117 117 CYS N N 15 122.6340438 0.2851808746 . 1 . . . . A 117 CYS N . 31264 1 292 . 1 . 1 118 118 TYR H H 1 8.192117688 0.04431534238 . 1 . . . . A 118 TYR H . 31264 1 293 . 1 . 1 118 118 TYR CA C 13 55.50059922 0.02530791917 . 1 . . . . A 118 TYR CA . 31264 1 294 . 1 . 1 118 118 TYR CB C 13 39.18725861 . . 1 . . . . A 118 TYR CB . 31264 1 295 . 1 . 1 118 118 TYR N N 15 123.6612058 0.3057854518 . 1 . . . . A 118 TYR N . 31264 1 296 . 1 . 1 119 119 ASN H H 1 9.370047237 0.06118152442 . 1 . . . . A 119 ASN H . 31264 1 297 . 1 . 1 119 119 ASN CA C 13 53.46575954 0.1076802396 . 1 . . . . A 119 ASN CA . 31264 1 298 . 1 . 1 119 119 ASN CB C 13 36.54359543 . . 1 . . . . A 119 ASN CB . 31264 1 299 . 1 . 1 119 119 ASN N N 15 126.512983 0.3379612154 . 1 . . . . A 119 ASN N . 31264 1 300 . 1 . 1 120 120 GLY H H 1 8.682265211 0.04373308888 . 1 . . . . A 120 GLY H . 31264 1 301 . 1 . 1 120 120 GLY CA C 13 44.88092192 0.1330068521 . 1 . . . . A 120 GLY CA . 31264 1 302 . 1 . 1 120 120 GLY N N 15 104.8289783 0.1363682033 . 1 . . . . A 120 GLY N . 31264 1 303 . 1 . 1 121 121 SER H H 1 7.645305775 0.04733942515 . 1 . . . . A 121 SER H . 31264 1 304 . 1 . 1 121 121 SER CA C 13 54.98557582 0.06660293693 . 1 . . . . A 121 SER CA . 31264 1 305 . 1 . 1 121 121 SER CB C 13 63.31109333 . . 1 . . . . A 121 SER CB . 31264 1 306 . 1 . 1 121 121 SER N N 15 116.0508153 0.2192452844 . 1 . . . . A 121 SER N . 31264 1 307 . 1 . 1 123 123 SER H H 1 9.298668737 0.04648850034 . 1 . . . . A 123 SER H . 31264 1 308 . 1 . 1 123 123 SER CA C 13 57.35773879 0.001090819587 . 1 . . . . A 123 SER CA . 31264 1 309 . 1 . 1 123 123 SER CB C 13 63.82835137 . . 1 . . . . A 123 SER CB . 31264 1 310 . 1 . 1 123 123 SER N N 15 119.8963825 0.2609377493 . 1 . . . . A 123 SER N . 31264 1 311 . 1 . 1 124 124 GLY H H 1 7.696225213 0.0428088213 . 1 . . . . A 124 GLY H . 31264 1 312 . 1 . 1 124 124 GLY CA C 13 44.50124818 0.003313750592 . 1 . . . . A 124 GLY CA . 31264 1 313 . 1 . 1 124 124 GLY N N 15 108.7512917 0.1590879889 . 1 . . . . A 124 GLY N . 31264 1 314 . 1 . 1 125 125 VAL H H 1 7.821728859 0.04205479985 . 1 . . . . A 125 VAL H . 31264 1 315 . 1 . 1 125 125 VAL CA C 13 60.27446013 0.01379870708 . 1 . . . . A 125 VAL CA . 31264 1 316 . 1 . 1 125 125 VAL CB C 13 32.17280045 . . 1 . . . . A 125 VAL CB . 31264 1 317 . 1 . 1 125 125 VAL N N 15 119.6769242 0.2504040963 . 1 . . . . A 125 VAL N . 31264 1 318 . 1 . 1 126 126 TYR H H 1 8.795303574 0.04484144826 . 1 . . . . A 126 TYR H . 31264 1 319 . 1 . 1 126 126 TYR CA C 13 56.07164255 0.009551357278 . 1 . . . . A 126 TYR CA . 31264 1 320 . 1 . 1 126 126 TYR CB C 13 40.43764891 . . 1 . . . . A 126 TYR CB . 31264 1 321 . 1 . 1 126 126 TYR N N 15 127.1867679 0.3465147442 . 1 . . . . A 126 TYR N . 31264 1 322 . 1 . 1 127 127 GLN H H 1 8.522006186 0.04156385209 . 1 . . . . A 127 GLN H . 31264 1 323 . 1 . 1 127 127 GLN CA C 13 54.72485051 0.03491667811 . 1 . . . . A 127 GLN CA . 31264 1 324 . 1 . 1 127 127 GLN CB C 13 29.08601758 . . 1 . . . . A 127 GLN CB . 31264 1 325 . 1 . 1 127 127 GLN N N 15 122.1383472 0.2833472415 . 1 . . . . A 127 GLN N . 31264 1 326 . 1 . 1 128 128 CYS H H 1 8.797188443 0.04137386544 . 1 . . . . A 128 CYS H . 31264 1 327 . 1 . 1 128 128 CYS CA C 13 56.31278777 0.129701812 . 1 . . . . A 128 CYS CA . 31264 1 328 . 1 . 1 128 128 CYS CB C 13 31.14418065 . . 1 . . . . A 128 CYS CB . 31264 1 329 . 1 . 1 128 128 CYS N N 15 121.4764681 0.2790124964 . 1 . . . . A 128 CYS N . 31264 1 330 . 1 . 1 129 129 ALA H H 1 7.575633858 0.04134507725 . 1 . . . . A 129 ALA H . 31264 1 331 . 1 . 1 129 129 ALA CA C 13 50.84290408 0.03254619379 . 1 . . . . A 129 ALA CA . 31264 1 332 . 1 . 1 129 129 ALA CB C 13 21.24348752 . . 1 . . . . A 129 ALA CB . 31264 1 333 . 1 . 1 129 129 ALA N N 15 117.308368 0.2436553491 . 1 . . . . A 129 ALA N . 31264 1 334 . 1 . 1 130 130 MET H H 1 9.068586208 0.04056085421 . 1 . . . . A 130 MET H . 31264 1 335 . 1 . 1 130 130 MET CA C 13 56.1201247 0.02920804509 . 1 . . . . A 130 MET CA . 31264 1 336 . 1 . 1 130 130 MET N N 15 119.9136539 0.2706279528 . 1 . . . . A 130 MET N . 31264 1 337 . 1 . 1 131 131 ARG H H 1 8.895252047 0.0431042842 . 1 . . . . A 131 ARG H . 31264 1 338 . 1 . 1 131 131 ARG CA C 13 55.0951112 0.01927823537 . 1 . . . . A 131 ARG CA . 31264 1 339 . 1 . 1 131 131 ARG CB C 13 27.44136976 . . 1 . . . . A 131 ARG CB . 31264 1 340 . 1 . 1 131 131 ARG N N 15 124.5281736 0.3120589387 . 1 . . . . A 131 ARG N . 31264 1 341 . 1 . 1 133 133 ASN H H 1 7.182652794 0.0422885386 . 1 . . . . A 133 ASN H . 31264 1 342 . 1 . 1 133 133 ASN CA C 13 51.50825144 0.007670967709 . 1 . . . . A 133 ASN CA . 31264 1 343 . 1 . 1 133 133 ASN CB C 13 34.00005286 2.547792485 . 1 . . . . A 133 ASN CB . 31264 1 344 . 1 . 1 133 133 ASN N N 15 111.6567584 0.1771122754 . 1 . . . . A 133 ASN N . 31264 1 345 . 1 . 1 134 134 PHE H H 1 8.474758607 0.04272639829 . 1 . . . . A 134 PHE H . 31264 1 346 . 1 . 1 134 134 PHE CA C 13 61.18878805 0.02317297071 . 1 . . . . A 134 PHE CA . 31264 1 347 . 1 . 1 134 134 PHE CB C 13 36.50548611 . . 1 . . . . A 134 PHE CB . 31264 1 348 . 1 . 1 134 134 PHE N N 15 109.4811919 0.1420234575 . 1 . . . . A 134 PHE N . 31264 1 349 . 1 . 1 135 135 THR H H 1 7.385298879 0.04421340973 . 1 . . . . A 135 THR H . 31264 1 350 . 1 . 1 135 135 THR CA C 13 60.22405753 0.01951163414 . 1 . . . . A 135 THR CA . 31264 1 351 . 1 . 1 135 135 THR N N 15 107.4759288 0.1489371462 . 1 . . . . A 135 THR N . 31264 1 352 . 1 . 1 136 136 ILE H H 1 8.133335025 0.04644556834 . 1 . . . . A 136 ILE H . 31264 1 353 . 1 . 1 136 136 ILE CA C 13 59.66143808 0.01527239436 . 1 . . . . A 136 ILE CA . 31264 1 354 . 1 . 1 136 136 ILE CB C 13 41.49419477 . . 1 . . . . A 136 ILE CB . 31264 1 355 . 1 . 1 136 136 ILE N N 15 117.2339642 0.2180727663 . 1 . . . . A 136 ILE N . 31264 1 356 . 1 . 1 137 137 LYS H H 1 8.557456547 0.04882927066 . 1 . . . . A 137 LYS H . 31264 1 357 . 1 . 1 137 137 LYS CA C 13 54.39125839 0.04163114687 . 1 . . . . A 137 LYS CA . 31264 1 358 . 1 . 1 137 137 LYS CB C 13 32.86902741 . . 1 . . . . A 137 LYS CB . 31264 1 359 . 1 . 1 137 137 LYS N N 15 127.2841645 0.3531392259 . 1 . . . . A 137 LYS N . 31264 1 360 . 1 . 1 138 138 GLY H H 1 8.524014583 0.04088431807 . 1 . . . . A 138 GLY H . 31264 1 361 . 1 . 1 138 138 GLY CA C 13 45.8971853 0.05774101081 . 1 . . . . A 138 GLY CA . 31264 1 362 . 1 . 1 138 138 GLY N N 15 113.3903851 0.2269840771 . 1 . . . . A 138 GLY N . 31264 1 363 . 1 . 1 140 140 PHE H H 1 6.811772477 0.04258080039 . 1 . . . . A 140 PHE H . 31264 1 364 . 1 . 1 140 140 PHE CA C 13 56.65473631 . . 1 . . . . A 140 PHE CA . 31264 1 365 . 1 . 1 140 140 PHE CB C 13 36.00466571 . . 1 . . . . A 140 PHE CB . 31264 1 366 . 1 . 1 140 140 PHE N N 15 118.3805265 0.2383062464 . 1 . . . . A 140 PHE N . 31264 1 367 . 1 . 1 141 141 LEU H H 1 5.908721199 0.04644639552 . 1 . . . . A 141 LEU H . 31264 1 368 . 1 . 1 141 141 LEU CA C 13 53.76684684 0.007041873517 . 1 . . . . A 141 LEU CA . 31264 1 369 . 1 . 1 141 141 LEU N N 15 119.3836554 0.4189362944 . 1 . . . . A 141 LEU N . 31264 1 370 . 1 . 1 142 142 ASN H H 1 7.309072161 0.04317511463 . 1 . . . . A 142 ASN H . 31264 1 371 . 1 . 1 142 142 ASN CA C 13 54.08674376 0.03729419291 . 1 . . . . A 142 ASN CA . 31264 1 372 . 1 . 1 142 142 ASN CB C 13 36.3363845 0 . 1 . . . . A 142 ASN CB . 31264 1 373 . 1 . 1 142 142 ASN N N 15 120.7150561 0.2736106402 . 1 . . . . A 142 ASN N . 31264 1 374 . 1 . 1 143 143 GLY H H 1 9.923276179 0.05498194037 . 1 . . . . A 143 GLY H . 31264 1 375 . 1 . 1 143 143 GLY CA C 13 45.86264957 0.01624079208 . 1 . . . . A 143 GLY CA . 31264 1 376 . 1 . 1 143 143 GLY N N 15 113.712852 0.1953620822 . 1 . . . . A 143 GLY N . 31264 1 377 . 1 . 1 144 144 SER H H 1 7.812623349 0.0420479641 . 1 . . . . A 144 SER H . 31264 1 378 . 1 . 1 144 144 SER CA C 13 57.27236873 0.03728811592 . 1 . . . . A 144 SER CA . 31264 1 379 . 1 . 1 144 144 SER CB C 13 65.03645405 . . 1 . . . . A 144 SER CB . 31264 1 380 . 1 . 1 144 144 SER N N 15 114.8103348 0.212202443 . 1 . . . . A 144 SER N . 31264 1 381 . 1 . 1 145 145 CYS H H 1 7.98748291 0.04238343646 . 1 . . . . A 145 CYS H . 31264 1 382 . 1 . 1 145 145 CYS CA C 13 61.42396923 0.009984342943 . 1 . . . . A 145 CYS CA . 31264 1 383 . 1 . 1 145 145 CYS CB C 13 26.74557631 0 . 1 . . . . A 145 CYS CB . 31264 1 384 . 1 . 1 145 145 CYS N N 15 123.114206 0.2963188204 . 1 . . . . A 145 CYS N . 31264 1 385 . 1 . 1 146 146 GLY H H 1 8.887124482 0.04910470395 . 1 . . . . A 146 GLY H . 31264 1 386 . 1 . 1 146 146 GLY N N 15 120.2761037 0.3264336339 . 1 . . . . A 146 GLY N . 31264 1 387 . 1 . 1 147 147 SER H H 1 8.589761168 0.02554702224 . 1 . . . . A 147 SER H . 31264 1 388 . 1 . 1 147 147 SER CA C 13 61.33215616 0.02209565598 . 1 . . . . A 147 SER CA . 31264 1 389 . 1 . 1 147 147 SER N N 15 116.4047476 0.1361785533 . 1 . . . . A 147 SER N . 31264 1 390 . 1 . 1 148 148 VAL H H 1 9.277454691 0.04958441811 . 1 . . . . A 148 VAL H . 31264 1 391 . 1 . 1 148 148 VAL CA C 13 58.99647096 0 . 1 . . . . A 148 VAL CA . 31264 1 392 . 1 . 1 148 148 VAL CB C 13 35.01763166 . . 1 . . . . A 148 VAL CB . 31264 1 393 . 1 . 1 148 148 VAL N N 15 115.4025262 0.2178240983 . 1 . . . . A 148 VAL N . 31264 1 394 . 1 . 1 149 149 GLY H H 1 9.46373988 0.04244094343 . 1 . . . . A 149 GLY H . 31264 1 395 . 1 . 1 149 149 GLY CA C 13 43.95399763 0.02170025465 . 1 . . . . A 149 GLY CA . 31264 1 396 . 1 . 1 149 149 GLY N N 15 106.1746385 0.2179567017 . 1 . . . . A 149 GLY N . 31264 1 397 . 1 . 1 150 150 PHE H H 1 9.39290108 0.04628951883 . 1 . . . . A 150 PHE H . 31264 1 398 . 1 . 1 150 150 PHE CA C 13 56.18001153 0.01246012435 . 1 . . . . A 150 PHE CA . 31264 1 399 . 1 . 1 150 150 PHE CB C 13 41.11017275 . . 1 . . . . A 150 PHE CB . 31264 1 400 . 1 . 1 150 150 PHE N N 15 119.4860227 0.2537775642 . 1 . . . . A 150 PHE N . 31264 1 401 . 1 . 1 151 151 ASN H H 1 8.389702035 0.0499607262 . 1 . . . . A 151 ASN H . 31264 1 402 . 1 . 1 151 151 ASN CA C 13 52.86891234 0.008363921311 . 1 . . . . A 151 ASN CA . 31264 1 403 . 1 . 1 151 151 ASN CB C 13 43.11164451 . . 1 . . . . A 151 ASN CB . 31264 1 404 . 1 . 1 151 151 ASN N N 15 116.2213859 0.217398406 . 1 . . . . A 151 ASN N . 31264 1 405 . 1 . 1 152 152 ILE H H 1 9.019555919 0.04072525117 . 1 . . . . A 152 ILE H . 31264 1 406 . 1 . 1 152 152 ILE CA C 13 60.42145222 0.01296011866 . 1 . . . . A 152 ILE CA . 31264 1 407 . 1 . 1 152 152 ILE CB C 13 37.69793641 . . 1 . . . . A 152 ILE CB . 31264 1 408 . 1 . 1 152 152 ILE N N 15 121.9492174 0.2764376649 . 1 . . . . A 152 ILE N . 31264 1 409 . 1 . 1 153 153 ASP H H 1 8.318872428 0.04909057606 . 1 . . . . A 153 ASP H . 31264 1 410 . 1 . 1 153 153 ASP CA C 13 52.68914428 0.05463781496 . 1 . . . . A 153 ASP CA . 31264 1 411 . 1 . 1 153 153 ASP CB C 13 42.12305677 . . 1 . . . . A 153 ASP CB . 31264 1 412 . 1 . 1 153 153 ASP N N 15 128.3507916 0.3604903679 . 1 . . . . A 153 ASP N . 31264 1 413 . 1 . 1 154 154 TYR H H 1 8.845661116 0.043431073 . 1 . . . . A 154 TYR H . 31264 1 414 . 1 . 1 154 154 TYR CA C 13 59.9930516 0.03648654717 . 1 . . . . A 154 TYR CA . 31264 1 415 . 1 . 1 154 154 TYR CB C 13 35.11314511 . . 1 . . . . A 154 TYR CB . 31264 1 416 . 1 . 1 154 154 TYR N N 15 122.724745 0.3881843698 . 1 . . . . A 154 TYR N . 31264 1 417 . 1 . 1 155 155 ASP H H 1 8.425904384 0.04434670741 . 1 . . . . A 155 ASP H . 31264 1 418 . 1 . 1 155 155 ASP CA C 13 53.72206212 0.04457062531 . 1 . . . . A 155 ASP CA . 31264 1 419 . 1 . 1 155 155 ASP CB C 13 40.28342536 . . 1 . . . . A 155 ASP CB . 31264 1 420 . 1 . 1 155 155 ASP N N 15 119.2180967 0.2823542165 . 1 . . . . A 155 ASP N . 31264 1 421 . 1 . 1 156 156 CYS H H 1 7.953058347 0.04229552173 . 1 . . . . A 156 CYS H . 31264 1 422 . 1 . 1 156 156 CYS CA C 13 56.97277413 0.00400649244 . 1 . . . . A 156 CYS CA . 31264 1 423 . 1 . 1 156 156 CYS CB C 13 28.13518023 . . 1 . . . . A 156 CYS CB . 31264 1 424 . 1 . 1 156 156 CYS N N 15 119.2423835 0.2438689105 . 1 . . . . A 156 CYS N . 31264 1 425 . 1 . 1 157 157 VAL H H 1 9.141124013 0.04120628153 . 1 . . . . A 157 VAL H . 31264 1 426 . 1 . 1 157 157 VAL CA C 13 61.77581003 0.01896671095 . 1 . . . . A 157 VAL CA . 31264 1 427 . 1 . 1 157 157 VAL CB C 13 31.10340375 . . 1 . . . . A 157 VAL CB . 31264 1 428 . 1 . 1 157 157 VAL N N 15 131.1083068 0.426345895 . 1 . . . . A 157 VAL N . 31264 1 429 . 1 . 1 158 158 SER H H 1 9.108088363 0.04176030095 . 1 . . . . A 158 SER H . 31264 1 430 . 1 . 1 158 158 SER CA C 13 56.00410541 0.04456352571 . 1 . . . . A 158 SER CA . 31264 1 431 . 1 . 1 158 158 SER CB C 13 62.14389309 . . 1 . . . . A 158 SER CB . 31264 1 432 . 1 . 1 158 158 SER N N 15 124.9141383 0.3196318146 . 1 . . . . A 158 SER N . 31264 1 433 . 1 . 1 159 159 PHE H H 1 9.28459446 0.04083343911 . 1 . . . . A 159 PHE H . 31264 1 434 . 1 . 1 159 159 PHE CA C 13 59.24328262 0.02198528187 . 1 . . . . A 159 PHE CA . 31264 1 435 . 1 . 1 159 159 PHE CB C 13 39.74581341 . . 1 . . . . A 159 PHE CB . 31264 1 436 . 1 . 1 159 159 PHE N N 15 125.8750266 0.331074023 . 1 . . . . A 159 PHE N . 31264 1 437 . 1 . 1 160 160 CYS H H 1 9.069736263 0.04493623731 . 1 . . . . A 160 CYS H . 31264 1 438 . 1 . 1 160 160 CYS CA C 13 54.55552307 0.03725858326 . 1 . . . . A 160 CYS CA . 31264 1 439 . 1 . 1 160 160 CYS CB C 13 33.18058525 . . 1 . . . . A 160 CYS CB . 31264 1 440 . 1 . 1 160 160 CYS N N 15 117.7662738 0.2324174938 . 1 . . . . A 160 CYS N . 31264 1 441 . 1 . 1 161 161 TYR H H 1 7.633831431 0.04632151045 . 1 . . . . A 161 TYR H . 31264 1 442 . 1 . 1 161 161 TYR CA C 13 57.83128019 0.0170734889 . 1 . . . . A 161 TYR CA . 31264 1 443 . 1 . 1 161 161 TYR CB C 13 43.81258917 0 . 1 . . . . A 161 TYR CB . 31264 1 444 . 1 . 1 161 161 TYR N N 15 126.2628813 0.3264760866 . 1 . . . . A 161 TYR N . 31264 1 445 . 1 . 1 162 162 MET H H 1 8.518896264 0.04812302852 . 1 . . . . A 162 MET H . 31264 1 446 . 1 . 1 162 162 MET CA C 13 53.76524963 0.006169584949 . 1 . . . . A 162 MET CA . 31264 1 447 . 1 . 1 162 162 MET CB C 13 36.44966601 . . 1 . . . . A 162 MET CB . 31264 1 448 . 1 . 1 162 162 MET N N 15 128.4985043 0.3717869188 . 1 . . . . A 162 MET N . 31264 1 449 . 1 . 1 163 163 HIS H H 1 9.3584647 0.0434497093 . 1 . . . . A 163 HIS H . 31264 1 450 . 1 . 1 163 163 HIS CA C 13 58.19479169 0.00499390265 . 1 . . . . A 163 HIS CA . 31264 1 451 . 1 . 1 163 163 HIS CB C 13 32.45907791 . . 1 . . . . A 163 HIS CB . 31264 1 452 . 1 . 1 163 163 HIS N N 15 129.9283604 0.379232901 . 1 . . . . A 163 HIS N . 31264 1 453 . 1 . 1 164 164 HIS H H 1 8.127463258 0.04376983609 . 1 . . . . A 164 HIS H . 31264 1 454 . 1 . 1 164 164 HIS CA C 13 58.06311441 0.03052460826 . 1 . . . . A 164 HIS CA . 31264 1 455 . 1 . 1 164 164 HIS CB C 13 36.91236361 . . 1 . . . . A 164 HIS CB . 31264 1 456 . 1 . 1 164 164 HIS N N 15 122.8675825 0.3060369896 . 1 . . . . A 164 HIS N . 31264 1 457 . 1 . 1 165 165 MET H H 1 8.220778375 0.04381313661 . 1 . . . . A 165 MET H . 31264 1 458 . 1 . 1 165 165 MET CA C 13 52.57926796 0.0967638927 . 1 . . . . A 165 MET CA . 31264 1 459 . 1 . 1 165 165 MET CB C 13 33.83384801 . . 1 . . . . A 165 MET CB . 31264 1 460 . 1 . 1 165 165 MET N N 15 113.5874135 0.1856700569 . 1 . . . . A 165 MET N . 31264 1 461 . 1 . 1 166 166 GLU H H 1 8.919915218 0.04213347622 . 1 . . . . A 166 GLU H . 31264 1 462 . 1 . 1 166 166 GLU CA C 13 54.81813723 0.01259770182 . 1 . . . . A 166 GLU CA . 31264 1 463 . 1 . 1 166 166 GLU CB C 13 29.38689167 . . 1 . . . . A 166 GLU CB . 31264 1 464 . 1 . 1 166 166 GLU N N 15 125.6346087 0.3364329297 . 1 . . . . A 166 GLU N . 31264 1 465 . 1 . 1 167 167 LEU H H 1 8.766135523 0.02205040693 . 1 . . . . A 167 LEU H . 31264 1 466 . 1 . 1 167 167 LEU CA C 13 53.14081795 0.09807941095 . 1 . . . . A 167 LEU CA . 31264 1 467 . 1 . 1 167 167 LEU CB C 13 38.90449011 0 . 1 . . . . A 167 LEU CB . 31264 1 468 . 1 . 1 167 167 LEU N N 15 127.0667235 0.1158998813 . 1 . . . . A 167 LEU N . 31264 1 469 . 1 . 1 172 172 HIS H H 1 8.647625229 0.0445376506 . 1 . . . . A 172 HIS H . 31264 1 470 . 1 . 1 172 172 HIS CA C 13 56.29268137 0.08469398301 . 1 . . . . A 172 HIS CA . 31264 1 471 . 1 . 1 172 172 HIS CB C 13 35.0375567 . . 1 . . . . A 172 HIS CB . 31264 1 472 . 1 . 1 172 172 HIS N N 15 118.5240653 0.2421865253 . 1 . . . . A 172 HIS N . 31264 1 473 . 1 . 1 173 173 ALA H H 1 9.575012095 0.04967744044 . 1 . . . . A 173 ALA H . 31264 1 474 . 1 . 1 173 173 ALA CA C 13 49.91169785 0.0007499952763 . 1 . . . . A 173 ALA CA . 31264 1 475 . 1 . 1 173 173 ALA CB C 13 22.91608499 . . 1 . . . . A 173 ALA CB . 31264 1 476 . 1 . 1 173 173 ALA N N 15 125.0172314 0.3842819597 . 1 . . . . A 173 ALA N . 31264 1 477 . 1 . 1 174 174 GLY H H 1 9.979624669 0.04481530797 . 1 . . . . A 174 GLY H . 31264 1 478 . 1 . 1 174 174 GLY CA C 13 45.70354347 0.04840925299 . 1 . . . . A 174 GLY CA . 31264 1 479 . 1 . 1 174 174 GLY N N 15 111.2396436 0.1697936254 . 1 . . . . A 174 GLY N . 31264 1 480 . 1 . 1 175 175 THR H H 1 8.240101663 0.0526048504 . 1 . . . . A 175 THR H . 31264 1 481 . 1 . 1 175 175 THR CA C 13 58.70691079 0.08172677718 . 1 . . . . A 175 THR CA . 31264 1 482 . 1 . 1 175 175 THR CB C 13 72.54601031 . . 1 . . . . A 175 THR CB . 31264 1 483 . 1 . 1 175 175 THR N N 15 106.452807 0.136348382 . 1 . . . . A 175 THR N . 31264 1 484 . 1 . 1 176 176 ASP H H 1 7.206063888 0.0533956842 . 1 . . . . A 176 ASP H . 31264 1 485 . 1 . 1 176 176 ASP CA C 13 52.54369457 0.02909445549 . 1 . . . . A 176 ASP CA . 31264 1 486 . 1 . 1 176 176 ASP CB C 13 39.81021927 . . 1 . . . . A 176 ASP CB . 31264 1 487 . 1 . 1 176 176 ASP N N 15 116.9641618 0.2310112226 . 1 . . . . A 176 ASP N . 31264 1 488 . 1 . 1 177 177 LEU H H 1 9.195552242 0.04077332434 . 1 . . . . A 177 LEU H . 31264 1 489 . 1 . 1 177 177 LEU CB C 13 35.26923578 . . 1 . . . . A 177 LEU CB . 31264 1 490 . 1 . 1 177 177 LEU N N 15 124.9393777 0.3227408033 . 1 . . . . A 177 LEU N . 31264 1 491 . 1 . 1 178 178 GLU H H 1 7.255389246 0.04841251954 . 1 . . . . A 178 GLU H . 31264 1 492 . 1 . 1 178 178 GLU CA C 13 55.31924875 0.01620304868 . 1 . . . . A 178 GLU CA . 31264 1 493 . 1 . 1 178 178 GLU CB C 13 28.88630551 . . 1 . . . . A 178 GLU CB . 31264 1 494 . 1 . 1 178 178 GLU N N 15 114.1744025 0.2133053131 . 1 . . . . A 178 GLU N . 31264 1 495 . 1 . 1 179 179 GLY H H 1 7.450162637 0.04544778746 . 1 . . . . A 179 GLY H . 31264 1 496 . 1 . 1 179 179 GLY CA C 13 45.58606957 0.04772668788 . 1 . . . . A 179 GLY CA . 31264 1 497 . 1 . 1 179 179 GLY N N 15 104.3104686 0.1141008703 . 1 . . . . A 179 GLY N . 31264 1 498 . 1 . 1 180 180 ASN H H 1 8.304509811 0.05512156854 . 1 . . . . A 180 ASN H . 31264 1 499 . 1 . 1 180 180 ASN CA C 13 51.74831485 0.04800215837 . 1 . . . . A 180 ASN CA . 31264 1 500 . 1 . 1 180 180 ASN N N 15 119.4002642 0.3065019972 . 1 . . . . A 180 ASN N . 31264 1 501 . 1 . 1 181 181 PHE H H 1 9.62173715 0.04205471732 . 1 . . . . A 181 PHE H . 31264 1 502 . 1 . 1 181 181 PHE CA C 13 60.52976611 0.02836826566 . 1 . . . . A 181 PHE CA . 31264 1 503 . 1 . 1 181 181 PHE N N 15 126.7944903 0.345344835 . 1 . . . . A 181 PHE N . 31264 1 504 . 1 . 1 182 182 TYR H H 1 8.965729177 0.04440003844 . 1 . . . . A 182 TYR H . 31264 1 505 . 1 . 1 182 182 TYR CA C 13 58.76129199 0.00490291414 . 1 . . . . A 182 TYR CA . 31264 1 506 . 1 . 1 182 182 TYR N N 15 122.5673009 0.2951921501 . 1 . . . . A 182 TYR N . 31264 1 507 . 1 . 1 183 183 GLY H H 1 8.022967936 0.04203198646 . 1 . . . . A 183 GLY H . 31264 1 508 . 1 . 1 183 183 GLY CA C 13 44.36727856 0.01403364539 . 1 . . . . A 183 GLY CA . 31264 1 509 . 1 . 1 183 183 GLY N N 15 112.1955925 0.1784382286 . 1 . . . . A 183 GLY N . 31264 1 stop_ save_