data_50780 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50780 _Entry.Title ; Partial assignment of the dimeric SARS-CoV-2 Main Protease ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-02-19 _Entry.Accession_date 2021-02-19 _Entry.Last_release_date 2021-02-19 _Entry.Original_release_date 2021-02-19 _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 Emmanuelle Boll . . . . 50780 2 Francois-xavier Cantrelle . . . . 50780 3 Xavier Hanoulle . . . . 50780 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50780 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 680 50780 '15N chemical shifts' 185 50780 '1H chemical shifts' 185 50780 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2021-11-15 2021-02-19 update BMRB 'update entry citation' 50780 1 . . 2021-09-28 2021-02-19 original author 'original release' 50780 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50780 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34570415 _Citation.DOI 10.1002/anie.202109965 _Citation.Full_citation . _Citation.Title ; NMR spectroscopy of the main protease of SARS-CoV-2 and fragment-based screening identify three protein hotspots and an antiviral fragment ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Angew. Chem. Int. Ed. Engl.' _Citation.Journal_name_full 'Angewandte Chemie International Edition' _Citation.Journal_volume 60 _Citation.Journal_issue 48 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 25428 _Citation.Page_last 25435 _Citation.Year 2021 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Francois-xavier Cantrelle F. X. . . 50780 1 2 Emmanuelle Boll E. . . . 50780 1 3 Lucile Brier L. . . . 50780 1 4 Danai Moschidi D. . . . 50780 1 5 Sandrine Belouzard S. . . . 50780 1 6 Valerie Landry V. . . . 50780 1 7 Florence Leroux F. . . . 50780 1 8 Frederique Dewitte F. . . . 50780 1 9 Isabelle Landrieu I. . . . 50780 1 10 Jean Dubuisson J. . . . 50780 1 11 Benoit Deprez B. . . . 50780 1 12 Julie Charton J. . . . 50780 1 13 Xavier Hanoulle X. . . . 50780 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50780 _Assembly.ID 1 _Assembly.Name '3CLpro dimeric' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 '3CLpro dimeric, chain 1' 1 $entity_1 . . yes native no no . . . 50780 1 2 '3CLpro dimeric, chain 2' 1 $entity_1 . . yes native no no . . . 50780 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50780 _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 ILGSALLEDEFTPFDVVRQC 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 . 50780 1 2 . GLY . 50780 1 3 . PHE . 50780 1 4 . ARG . 50780 1 5 . LYS . 50780 1 6 . MET . 50780 1 7 . ALA . 50780 1 8 . PHE . 50780 1 9 . PRO . 50780 1 10 . SER . 50780 1 11 . GLY . 50780 1 12 . LYS . 50780 1 13 . VAL . 50780 1 14 . GLU . 50780 1 15 . GLY . 50780 1 16 . CYS . 50780 1 17 . MET . 50780 1 18 . VAL . 50780 1 19 . GLN . 50780 1 20 . VAL . 50780 1 21 . THR . 50780 1 22 . CYS . 50780 1 23 . GLY . 50780 1 24 . THR . 50780 1 25 . THR . 50780 1 26 . THR . 50780 1 27 . LEU . 50780 1 28 . ASN . 50780 1 29 . GLY . 50780 1 30 . LEU . 50780 1 31 . TRP . 50780 1 32 . LEU . 50780 1 33 . ASP . 50780 1 34 . ASP . 50780 1 35 . VAL . 50780 1 36 . VAL . 50780 1 37 . TYR . 50780 1 38 . CYS . 50780 1 39 . PRO . 50780 1 40 . ARG . 50780 1 41 . HIS . 50780 1 42 . VAL . 50780 1 43 . ILE . 50780 1 44 . CYS . 50780 1 45 . THR . 50780 1 46 . SER . 50780 1 47 . GLU . 50780 1 48 . ASP . 50780 1 49 . MET . 50780 1 50 . LEU . 50780 1 51 . ASN . 50780 1 52 . PRO . 50780 1 53 . ASN . 50780 1 54 . TYR . 50780 1 55 . GLU . 50780 1 56 . ASP . 50780 1 57 . LEU . 50780 1 58 . LEU . 50780 1 59 . ILE . 50780 1 60 . ARG . 50780 1 61 . LYS . 50780 1 62 . SER . 50780 1 63 . ASN . 50780 1 64 . HIS . 50780 1 65 . ASN . 50780 1 66 . PHE . 50780 1 67 . LEU . 50780 1 68 . VAL . 50780 1 69 . GLN . 50780 1 70 . ALA . 50780 1 71 . GLY . 50780 1 72 . ASN . 50780 1 73 . VAL . 50780 1 74 . GLN . 50780 1 75 . LEU . 50780 1 76 . ARG . 50780 1 77 . VAL . 50780 1 78 . ILE . 50780 1 79 . GLY . 50780 1 80 . HIS . 50780 1 81 . SER . 50780 1 82 . MET . 50780 1 83 . GLN . 50780 1 84 . ASN . 50780 1 85 . CYS . 50780 1 86 . VAL . 50780 1 87 . LEU . 50780 1 88 . LYS . 50780 1 89 . LEU . 50780 1 90 . LYS . 50780 1 91 . VAL . 50780 1 92 . ASP . 50780 1 93 . THR . 50780 1 94 . ALA . 50780 1 95 . ASN . 50780 1 96 . PRO . 50780 1 97 . LYS . 50780 1 98 . THR . 50780 1 99 . PRO . 50780 1 100 . LYS . 50780 1 101 . TYR . 50780 1 102 . LYS . 50780 1 103 . PHE . 50780 1 104 . VAL . 50780 1 105 . ARG . 50780 1 106 . ILE . 50780 1 107 . GLN . 50780 1 108 . PRO . 50780 1 109 . GLY . 50780 1 110 . GLN . 50780 1 111 . THR . 50780 1 112 . PHE . 50780 1 113 . SER . 50780 1 114 . VAL . 50780 1 115 . LEU . 50780 1 116 . ALA . 50780 1 117 . CYS . 50780 1 118 . TYR . 50780 1 119 . ASN . 50780 1 120 . GLY . 50780 1 121 . SER . 50780 1 122 . PRO . 50780 1 123 . SER . 50780 1 124 . GLY . 50780 1 125 . VAL . 50780 1 126 . TYR . 50780 1 127 . GLN . 50780 1 128 . CYS . 50780 1 129 . ALA . 50780 1 130 . MET . 50780 1 131 . ARG . 50780 1 132 . PRO . 50780 1 133 . ASN . 50780 1 134 . PHE . 50780 1 135 . THR . 50780 1 136 . ILE . 50780 1 137 . LYS . 50780 1 138 . GLY . 50780 1 139 . SER . 50780 1 140 . PHE . 50780 1 141 . LEU . 50780 1 142 . ASN . 50780 1 143 . GLY . 50780 1 144 . SER . 50780 1 145 . CYS . 50780 1 146 . GLY . 50780 1 147 . SER . 50780 1 148 . VAL . 50780 1 149 . GLY . 50780 1 150 . PHE . 50780 1 151 . ASN . 50780 1 152 . ILE . 50780 1 153 . ASP . 50780 1 154 . TYR . 50780 1 155 . ASP . 50780 1 156 . CYS . 50780 1 157 . VAL . 50780 1 158 . SER . 50780 1 159 . PHE . 50780 1 160 . CYS . 50780 1 161 . TYR . 50780 1 162 . MET . 50780 1 163 . HIS . 50780 1 164 . HIS . 50780 1 165 . MET . 50780 1 166 . GLU . 50780 1 167 . LEU . 50780 1 168 . PRO . 50780 1 169 . THR . 50780 1 170 . GLY . 50780 1 171 . VAL . 50780 1 172 . HIS . 50780 1 173 . ALA . 50780 1 174 . GLY . 50780 1 175 . THR . 50780 1 176 . ASP . 50780 1 177 . LEU . 50780 1 178 . GLU . 50780 1 179 . GLY . 50780 1 180 . ASN . 50780 1 181 . PHE . 50780 1 182 . TYR . 50780 1 183 . GLY . 50780 1 184 . PRO . 50780 1 185 . PHE . 50780 1 186 . VAL . 50780 1 187 . ASP . 50780 1 188 . ARG . 50780 1 189 . GLN . 50780 1 190 . THR . 50780 1 191 . ALA . 50780 1 192 . GLN . 50780 1 193 . ALA . 50780 1 194 . ALA . 50780 1 195 . GLY . 50780 1 196 . THR . 50780 1 197 . ASP . 50780 1 198 . THR . 50780 1 199 . THR . 50780 1 200 . ILE . 50780 1 201 . THR . 50780 1 202 . VAL . 50780 1 203 . ASN . 50780 1 204 . VAL . 50780 1 205 . LEU . 50780 1 206 . ALA . 50780 1 207 . TRP . 50780 1 208 . LEU . 50780 1 209 . TYR . 50780 1 210 . ALA . 50780 1 211 . ALA . 50780 1 212 . VAL . 50780 1 213 . ILE . 50780 1 214 . ASN . 50780 1 215 . GLY . 50780 1 216 . ASP . 50780 1 217 . ARG . 50780 1 218 . TRP . 50780 1 219 . PHE . 50780 1 220 . LEU . 50780 1 221 . ASN . 50780 1 222 . ARG . 50780 1 223 . PHE . 50780 1 224 . THR . 50780 1 225 . THR . 50780 1 226 . THR . 50780 1 227 . LEU . 50780 1 228 . ASN . 50780 1 229 . ASP . 50780 1 230 . PHE . 50780 1 231 . ASN . 50780 1 232 . LEU . 50780 1 233 . VAL . 50780 1 234 . ALA . 50780 1 235 . MET . 50780 1 236 . LYS . 50780 1 237 . TYR . 50780 1 238 . ASN . 50780 1 239 . TYR . 50780 1 240 . GLU . 50780 1 241 . PRO . 50780 1 242 . LEU . 50780 1 243 . THR . 50780 1 244 . GLN . 50780 1 245 . ASP . 50780 1 246 . HIS . 50780 1 247 . VAL . 50780 1 248 . ASP . 50780 1 249 . ILE . 50780 1 250 . LEU . 50780 1 251 . GLY . 50780 1 252 . PRO . 50780 1 253 . LEU . 50780 1 254 . SER . 50780 1 255 . ALA . 50780 1 256 . GLN . 50780 1 257 . THR . 50780 1 258 . GLY . 50780 1 259 . ILE . 50780 1 260 . ALA . 50780 1 261 . VAL . 50780 1 262 . LEU . 50780 1 263 . ASP . 50780 1 264 . MET . 50780 1 265 . CYS . 50780 1 266 . ALA . 50780 1 267 . SER . 50780 1 268 . LEU . 50780 1 269 . LYS . 50780 1 270 . GLU . 50780 1 271 . LEU . 50780 1 272 . LEU . 50780 1 273 . GLN . 50780 1 274 . ASN . 50780 1 275 . GLY . 50780 1 276 . MET . 50780 1 277 . ASN . 50780 1 278 . GLY . 50780 1 279 . ARG . 50780 1 280 . THR . 50780 1 281 . ILE . 50780 1 282 . LEU . 50780 1 283 . GLY . 50780 1 284 . SER . 50780 1 285 . ALA . 50780 1 286 . LEU . 50780 1 287 . LEU . 50780 1 288 . GLU . 50780 1 289 . ASP . 50780 1 290 . GLU . 50780 1 291 . PHE . 50780 1 292 . THR . 50780 1 293 . PRO . 50780 1 294 . PHE . 50780 1 295 . ASP . 50780 1 296 . VAL . 50780 1 297 . VAL . 50780 1 298 . ARG . 50780 1 299 . GLN . 50780 1 300 . CYS . 50780 1 301 . SER . 50780 1 302 . GLY . 50780 1 303 . VAL . 50780 1 304 . THR . 50780 1 305 . PHE . 50780 1 306 . GLN . 50780 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 50780 1 . GLY 2 2 50780 1 . PHE 3 3 50780 1 . ARG 4 4 50780 1 . LYS 5 5 50780 1 . MET 6 6 50780 1 . ALA 7 7 50780 1 . PHE 8 8 50780 1 . PRO 9 9 50780 1 . SER 10 10 50780 1 . GLY 11 11 50780 1 . LYS 12 12 50780 1 . VAL 13 13 50780 1 . GLU 14 14 50780 1 . GLY 15 15 50780 1 . CYS 16 16 50780 1 . MET 17 17 50780 1 . VAL 18 18 50780 1 . GLN 19 19 50780 1 . VAL 20 20 50780 1 . THR 21 21 50780 1 . CYS 22 22 50780 1 . GLY 23 23 50780 1 . THR 24 24 50780 1 . THR 25 25 50780 1 . THR 26 26 50780 1 . LEU 27 27 50780 1 . ASN 28 28 50780 1 . GLY 29 29 50780 1 . LEU 30 30 50780 1 . TRP 31 31 50780 1 . LEU 32 32 50780 1 . ASP 33 33 50780 1 . ASP 34 34 50780 1 . VAL 35 35 50780 1 . VAL 36 36 50780 1 . TYR 37 37 50780 1 . CYS 38 38 50780 1 . PRO 39 39 50780 1 . ARG 40 40 50780 1 . HIS 41 41 50780 1 . VAL 42 42 50780 1 . ILE 43 43 50780 1 . CYS 44 44 50780 1 . THR 45 45 50780 1 . SER 46 46 50780 1 . GLU 47 47 50780 1 . ASP 48 48 50780 1 . MET 49 49 50780 1 . LEU 50 50 50780 1 . ASN 51 51 50780 1 . PRO 52 52 50780 1 . ASN 53 53 50780 1 . TYR 54 54 50780 1 . GLU 55 55 50780 1 . ASP 56 56 50780 1 . LEU 57 57 50780 1 . LEU 58 58 50780 1 . ILE 59 59 50780 1 . ARG 60 60 50780 1 . LYS 61 61 50780 1 . SER 62 62 50780 1 . ASN 63 63 50780 1 . HIS 64 64 50780 1 . ASN 65 65 50780 1 . PHE 66 66 50780 1 . LEU 67 67 50780 1 . VAL 68 68 50780 1 . GLN 69 69 50780 1 . ALA 70 70 50780 1 . GLY 71 71 50780 1 . ASN 72 72 50780 1 . VAL 73 73 50780 1 . GLN 74 74 50780 1 . LEU 75 75 50780 1 . ARG 76 76 50780 1 . VAL 77 77 50780 1 . ILE 78 78 50780 1 . GLY 79 79 50780 1 . HIS 80 80 50780 1 . SER 81 81 50780 1 . MET 82 82 50780 1 . GLN 83 83 50780 1 . ASN 84 84 50780 1 . CYS 85 85 50780 1 . VAL 86 86 50780 1 . LEU 87 87 50780 1 . LYS 88 88 50780 1 . LEU 89 89 50780 1 . LYS 90 90 50780 1 . VAL 91 91 50780 1 . ASP 92 92 50780 1 . THR 93 93 50780 1 . ALA 94 94 50780 1 . ASN 95 95 50780 1 . PRO 96 96 50780 1 . LYS 97 97 50780 1 . THR 98 98 50780 1 . PRO 99 99 50780 1 . LYS 100 100 50780 1 . TYR 101 101 50780 1 . LYS 102 102 50780 1 . PHE 103 103 50780 1 . VAL 104 104 50780 1 . ARG 105 105 50780 1 . ILE 106 106 50780 1 . GLN 107 107 50780 1 . PRO 108 108 50780 1 . GLY 109 109 50780 1 . GLN 110 110 50780 1 . THR 111 111 50780 1 . PHE 112 112 50780 1 . SER 113 113 50780 1 . VAL 114 114 50780 1 . LEU 115 115 50780 1 . ALA 116 116 50780 1 . CYS 117 117 50780 1 . TYR 118 118 50780 1 . ASN 119 119 50780 1 . GLY 120 120 50780 1 . SER 121 121 50780 1 . PRO 122 122 50780 1 . SER 123 123 50780 1 . GLY 124 124 50780 1 . VAL 125 125 50780 1 . TYR 126 126 50780 1 . GLN 127 127 50780 1 . CYS 128 128 50780 1 . ALA 129 129 50780 1 . MET 130 130 50780 1 . ARG 131 131 50780 1 . PRO 132 132 50780 1 . ASN 133 133 50780 1 . PHE 134 134 50780 1 . THR 135 135 50780 1 . ILE 136 136 50780 1 . LYS 137 137 50780 1 . GLY 138 138 50780 1 . SER 139 139 50780 1 . PHE 140 140 50780 1 . LEU 141 141 50780 1 . ASN 142 142 50780 1 . GLY 143 143 50780 1 . SER 144 144 50780 1 . CYS 145 145 50780 1 . GLY 146 146 50780 1 . SER 147 147 50780 1 . VAL 148 148 50780 1 . GLY 149 149 50780 1 . PHE 150 150 50780 1 . ASN 151 151 50780 1 . ILE 152 152 50780 1 . ASP 153 153 50780 1 . TYR 154 154 50780 1 . ASP 155 155 50780 1 . CYS 156 156 50780 1 . VAL 157 157 50780 1 . SER 158 158 50780 1 . PHE 159 159 50780 1 . CYS 160 160 50780 1 . TYR 161 161 50780 1 . MET 162 162 50780 1 . HIS 163 163 50780 1 . HIS 164 164 50780 1 . MET 165 165 50780 1 . GLU 166 166 50780 1 . LEU 167 167 50780 1 . PRO 168 168 50780 1 . THR 169 169 50780 1 . GLY 170 170 50780 1 . VAL 171 171 50780 1 . HIS 172 172 50780 1 . ALA 173 173 50780 1 . GLY 174 174 50780 1 . THR 175 175 50780 1 . ASP 176 176 50780 1 . LEU 177 177 50780 1 . GLU 178 178 50780 1 . GLY 179 179 50780 1 . ASN 180 180 50780 1 . PHE 181 181 50780 1 . TYR 182 182 50780 1 . GLY 183 183 50780 1 . PRO 184 184 50780 1 . PHE 185 185 50780 1 . VAL 186 186 50780 1 . ASP 187 187 50780 1 . ARG 188 188 50780 1 . GLN 189 189 50780 1 . THR 190 190 50780 1 . ALA 191 191 50780 1 . GLN 192 192 50780 1 . ALA 193 193 50780 1 . ALA 194 194 50780 1 . GLY 195 195 50780 1 . THR 196 196 50780 1 . ASP 197 197 50780 1 . THR 198 198 50780 1 . THR 199 199 50780 1 . ILE 200 200 50780 1 . THR 201 201 50780 1 . VAL 202 202 50780 1 . ASN 203 203 50780 1 . VAL 204 204 50780 1 . LEU 205 205 50780 1 . ALA 206 206 50780 1 . TRP 207 207 50780 1 . LEU 208 208 50780 1 . TYR 209 209 50780 1 . ALA 210 210 50780 1 . ALA 211 211 50780 1 . VAL 212 212 50780 1 . ILE 213 213 50780 1 . ASN 214 214 50780 1 . GLY 215 215 50780 1 . ASP 216 216 50780 1 . ARG 217 217 50780 1 . TRP 218 218 50780 1 . PHE 219 219 50780 1 . LEU 220 220 50780 1 . ASN 221 221 50780 1 . ARG 222 222 50780 1 . PHE 223 223 50780 1 . THR 224 224 50780 1 . THR 225 225 50780 1 . THR 226 226 50780 1 . LEU 227 227 50780 1 . ASN 228 228 50780 1 . ASP 229 229 50780 1 . PHE 230 230 50780 1 . ASN 231 231 50780 1 . LEU 232 232 50780 1 . VAL 233 233 50780 1 . ALA 234 234 50780 1 . MET 235 235 50780 1 . LYS 236 236 50780 1 . TYR 237 237 50780 1 . ASN 238 238 50780 1 . TYR 239 239 50780 1 . GLU 240 240 50780 1 . PRO 241 241 50780 1 . LEU 242 242 50780 1 . THR 243 243 50780 1 . GLN 244 244 50780 1 . ASP 245 245 50780 1 . HIS 246 246 50780 1 . VAL 247 247 50780 1 . ASP 248 248 50780 1 . ILE 249 249 50780 1 . LEU 250 250 50780 1 . GLY 251 251 50780 1 . PRO 252 252 50780 1 . LEU 253 253 50780 1 . SER 254 254 50780 1 . ALA 255 255 50780 1 . GLN 256 256 50780 1 . THR 257 257 50780 1 . GLY 258 258 50780 1 . ILE 259 259 50780 1 . ALA 260 260 50780 1 . VAL 261 261 50780 1 . LEU 262 262 50780 1 . ASP 263 263 50780 1 . MET 264 264 50780 1 . CYS 265 265 50780 1 . ALA 266 266 50780 1 . SER 267 267 50780 1 . LEU 268 268 50780 1 . LYS 269 269 50780 1 . GLU 270 270 50780 1 . LEU 271 271 50780 1 . LEU 272 272 50780 1 . GLN 273 273 50780 1 . ASN 274 274 50780 1 . GLY 275 275 50780 1 . MET 276 276 50780 1 . ASN 277 277 50780 1 . GLY 278 278 50780 1 . ARG 279 279 50780 1 . THR 280 280 50780 1 . ILE 281 281 50780 1 . LEU 282 282 50780 1 . GLY 283 283 50780 1 . SER 284 284 50780 1 . ALA 285 285 50780 1 . LEU 286 286 50780 1 . LEU 287 287 50780 1 . GLU 288 288 50780 1 . ASP 289 289 50780 1 . GLU 290 290 50780 1 . PHE 291 291 50780 1 . THR 292 292 50780 1 . PRO 293 293 50780 1 . PHE 294 294 50780 1 . ASP 295 295 50780 1 . VAL 296 296 50780 1 . VAL 297 297 50780 1 . ARG 298 298 50780 1 . GLN 299 299 50780 1 . CYS 300 300 50780 1 . SER 301 301 50780 1 . GLY 302 302 50780 1 . VAL 303 303 50780 1 . THR 304 304 50780 1 . PHE 305 305 50780 1 . GLN 306 306 50780 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 50780 _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 . . . . . . . . . . . . 50780 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 50780 _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) Single . plasmid . . pHIS-SUMO . . . 50780 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50780 _Sample.ID 1 _Sample.Name 3CLp_WT _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% 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 '3CLpro dimeric' '[U-13C; U-15N; U-2H]' . . 1 $entity_1 . . 530 . . uM . . . . 50780 1 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 50780 1 3 'sodium chloride' 'natural abundance' . . . . . . 40 . . mM . . . . 50780 1 4 EDTA 'natural abundance' . . . . . . 0.1 . . mM . . . . 50780 1 5 D2O 'natural abundance' . . . . . . 5 . . % . . . . 50780 1 6 THP 'natural abundance' . . . . . . 3 . . mM . . . . 50780 1 7 TSP 'natural abundance' . . . . . . 100 . . uM . . . . 50780 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 50780 _Sample.ID 2 _Sample.Name 3CLp_WT-Bocep _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% 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 '3CLpro dimeric' '[U-13C; U-15N; U-2H]' . . 1 $entity_1 . . 530 . . uM . . . . 50780 2 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 50780 2 3 'sodium chloride' 'natural abundance' . . . . . . 40 . . mM . . . . 50780 2 4 EDTA 'natural abundance' . . . . . . 0.1 . . mM . . . . 50780 2 5 D2O 'natural abundance' . . . . . . 5 . . % . . . . 50780 2 6 THP 'natural abundance' . . . . . . 3 . . mM . . . . 50780 2 7 TSP 'natural abundance' . . . . . . 100 . . uM . . . . 50780 2 8 Boceprevir 'natural abundance' . . . . . . 2 . . mM . . . . 50780 2 9 DMSO 'natural abundance' . . . . . . 3 . . % . . . . 50780 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 50780 _Sample.ID 3 _Sample.Name 3CLp_R298A _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% 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 '3CLpro dimeric' '[U-13C; U-15N; U-2H]' . . 1 $entity_1 . . 440 . . uM . . . . 50780 3 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 50780 3 3 'sodium chloride' 'natural abundance' . . . . . . 40 . . mM . . . . 50780 3 4 EDTA 'natural abundance' . . . . . . 0.1 . . mM . . . . 50780 3 5 D2O 'natural abundance' . . . . . . 5 . . % . . . . 50780 3 6 THP 'natural abundance' . . . . . . 3 . . mM . . . . 50780 3 7 TSP 'natural abundance' . . . . . . 100 . . uM . . . . 50780 3 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 50780 _Sample_condition_list.ID 1 _Sample_condition_list.Name Cond1 _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' 50 . mM 50780 1 pH 6.8 . pH 50780 1 pressure 1 . atm 50780 1 temperature 305 . K 50780 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50780 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.07 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50780 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50780 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50780 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50780 _Software.ID 3 _Software.Type . _Software.Name qMDD _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50780 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 50780 _Software.ID 4 _Software.Type . _Software.Name CcpNMR _Software.Version 2.5.1 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50780 4 'data analysis' . 50780 4 'peak picking' . 50780 4 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 50780 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 900_Lille _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 50780 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N TROSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50780 1 2 '3D HNCACB TROSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50780 1 3 '3D HN(CO)CACB TROSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50780 1 4 '3D HNCO TROSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50780 1 5 '3D HN(CA)CO TROSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50780 1 6 '3D HN(CO)CA TROSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50780 1 7 '2D 1H-15N TROSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50780 1 8 '3D HNCACB TROSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50780 1 9 '3D HN(CO)CACB TROSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50780 1 10 '2D 1H-15N TROSY' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50780 1 11 '3D HNCACB TROSY' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50780 1 12 '3D HN(CO)CACB TROSY' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50780 1 13 '3D HNCO TROSY' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50780 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 50780 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name ref1 _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 TSP 'methyl protons' . . . . ppm 0 internal indirect 0.251449530 . . . . . 50780 1 H 1 TSP 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 50780 1 N 15 TSP 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . 50780 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 50780 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Assign3CLp-WT _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' . . . 50780 1 2 '3D HNCACB TROSY' . . . 50780 1 3 '3D HN(CO)CACB TROSY' . . . 50780 1 4 '3D HNCO TROSY' . . . 50780 1 5 '3D HN(CA)CO TROSY' . . . 50780 1 6 '3D HN(CO)CA TROSY' . . . 50780 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 4 $software_4 . . 50780 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 SER C C 13 172.491 0.063 . 1 . . 3192 . . 1 SER C . 50780 1 2 . 1 . 1 1 1 SER CA C 13 55.900 . . 1 . . 3191 . . 1 SER CA . 50780 1 3 . 1 . 1 1 1 SER CB C 13 61.630 . . 1 . . 3309 . . 1 SER CB . 50780 1 4 . 1 . 1 2 2 GLY H H 1 6.287 0.011 . 1 . . 2024 . . 2 GLY H . 50780 1 5 . 1 . 1 2 2 GLY C C 13 174.247 . . 1 . . 3483 . . 2 GLY C . 50780 1 6 . 1 . 1 2 2 GLY CA C 13 43.482 0.022 . 1 . . 2559 . . 2 GLY CA . 50780 1 7 . 1 . 1 2 2 GLY N N 15 111.920 0.057 . 1 . . 2023 . . 2 GLY N . 50780 1 8 . 1 . 1 3 3 PHE H H 1 7.973 0.015 . 1 . . 359 . . 3 PHE H . 50780 1 9 . 1 . 1 3 3 PHE C C 13 174.549 . . 1 . . 3164 . . 3 PHE C . 50780 1 10 . 1 . 1 3 3 PHE CA C 13 58.857 0.003 . 1 . . 2235 . . 3 PHE CA . 50780 1 11 . 1 . 1 3 3 PHE CB C 13 41.762 0.062 . 1 . . 2234 . . 3 PHE CB . 50780 1 12 . 1 . 1 3 3 PHE N N 15 119.363 0.032 . 1 . . 360 . . 3 PHE N . 50780 1 13 . 1 . 1 4 4 ARG C C 13 175.012 . . 1 . . 911 . . 4 ARG C . 50780 1 14 . 1 . 1 4 4 ARG CA C 13 56.314 0.066 . 1 . . 1780 . . 4 ARG CA . 50780 1 15 . 1 . 1 4 4 ARG CB C 13 28.898 0.0 . 1 . . 3242 . . 4 ARG CB . 50780 1 16 . 1 . 1 5 5 LYS H H 1 7.670 0.015 . 1 . . 111 . . 5 LYS H . 50780 1 17 . 1 . 1 5 5 LYS C C 13 174.217 . . 1 . . 912 . . 5 LYS C . 50780 1 18 . 1 . 1 5 5 LYS CA C 13 55.114 0.002 . 1 . . 2131 . . 5 LYS CA . 50780 1 19 . 1 . 1 5 5 LYS CB C 13 35.387 0.022 . 1 . . 2130 . . 5 LYS CB . 50780 1 20 . 1 . 1 5 5 LYS N N 15 127.763 0.043 . 1 . . 112 . . 5 LYS N . 50780 1 21 . 1 . 1 6 6 MET C C 13 170.770 . . 1 . . 1756 . . 6 MET C . 50780 1 22 . 1 . 1 6 6 MET CA C 13 56.827 0.13 . 1 . . 1755 . . 6 MET CA . 50780 1 23 . 1 . 1 6 6 MET CB C 13 30.476 0.019 . 1 . . 1754 . . 6 MET CB . 50780 1 24 . 1 . 1 7 7 ALA H H 1 7.038 0.015 . 1 . . 1753 . . 7 ALA H . 50780 1 25 . 1 . 1 7 7 ALA C C 13 176.724 . . 1 . . 2419 . . 7 ALA C . 50780 1 26 . 1 . 1 7 7 ALA CA C 13 49.415 0.002 . 1 . . 2324 . . 7 ALA CA . 50780 1 27 . 1 . 1 7 7 ALA CB C 13 20.056 0.074 . 1 . . 2325 . . 7 ALA CB . 50780 1 28 . 1 . 1 7 7 ALA N N 15 117.364 0.082 . 1 . . 1752 . . 7 ALA N . 50780 1 29 . 1 . 1 9 9 PRO C C 13 176.165 . . 1 . . 1458 . . 9 PRO C . 50780 1 30 . 1 . 1 9 9 PRO CA C 13 63.284 . . 1 . . 3176 . . 9 PRO CA . 50780 1 31 . 1 . 1 9 9 PRO CB C 13 32.326 . . 1 . . 3300 . . 9 PRO CB . 50780 1 32 . 1 . 1 10 10 SER H H 1 9.737 0.016 . 1 . . 449 . . 10 SER H . 50780 1 33 . 1 . 1 10 10 SER C C 13 177.434 0.008 . 1 . . 1219 . . 10 SER C . 50780 1 34 . 1 . 1 10 10 SER CA C 13 58.632 . . 1 . . 3174 . . 10 SER CA . 50780 1 35 . 1 . 1 10 10 SER CB C 13 65.175 . . 1 . . 3175 . . 10 SER CB . 50780 1 36 . 1 . 1 10 10 SER N N 15 118.805 0.266 . 1 . . 450 . . 10 SER N . 50780 1 37 . 1 . 1 11 11 GLY H H 1 10.767 0.021 . 1 . . 297 . . 11 GLY H . 50780 1 38 . 1 . 1 11 11 GLY C C 13 176.161 0.017 . 1 . . 2560 . . 11 GLY C . 50780 1 39 . 1 . 1 11 11 GLY CA C 13 48.670 0.037 . 1 . . 2203 . . 11 GLY CA . 50780 1 40 . 1 . 1 11 11 GLY N N 15 121.358 0.089 . 1 . . 298 . . 11 GLY N . 50780 1 41 . 1 . 1 12 12 LYS H H 1 9.071 0.007 . 1 . . 43 . . 12 LYS H . 50780 1 42 . 1 . 1 12 12 LYS C C 13 178.139 0.02 . 1 . . 781 . . 12 LYS C . 50780 1 43 . 1 . 1 12 12 LYS CA C 13 58.654 0.07 . 1 . . 2109 . . 12 LYS CA . 50780 1 44 . 1 . 1 12 12 LYS CB C 13 32.909 0.029 . 1 . . 2110 . . 12 LYS CB . 50780 1 45 . 1 . 1 12 12 LYS N N 15 119.075 0.015 . 1 . . 44 . . 12 LYS N . 50780 1 46 . 1 . 1 14 14 GLU C C 13 178.884 0.006 . 1 . . 1348 . . 14 GLU C . 50780 1 47 . 1 . 1 14 14 GLU CA C 13 60.241 0.097 . 1 . . 1857 . . 14 GLU CA . 50780 1 48 . 1 . 1 14 14 GLU CB C 13 29.729 . . 1 . . 3484 . . 14 GLU CB . 50780 1 49 . 1 . 1 15 15 GLY H H 1 7.294 0.008 . 1 . . 383 . . 15 GLY H . 50780 1 50 . 1 . 1 15 15 GLY C C 13 174.558 . . 1 . . 1205 . . 15 GLY C . 50780 1 51 . 1 . 1 15 15 GLY CA C 13 45.780 0.08 . 1 . . 1206 . . 15 GLY CA . 50780 1 52 . 1 . 1 15 15 GLY N N 15 101.454 0.022 . 1 . . 384 . . 15 GLY N . 50780 1 53 . 1 . 1 16 16 CYS H H 1 8.054 0.006 . 1 . . 287 . . 16 CYS H . 50780 1 54 . 1 . 1 16 16 CYS C C 13 173.666 . . 1 . . 1208 . . 16 CYS C . 50780 1 55 . 1 . 1 16 16 CYS CA C 13 57.975 . . 1 . . 1207 . . 16 CYS CA . 50780 1 56 . 1 . 1 16 16 CYS CB C 13 28.610 0.0 . 1 . . 2201 . . 16 CYS CB . 50780 1 57 . 1 . 1 16 16 CYS N N 15 116.289 0.074 . 1 . . 288 . . 16 CYS N . 50780 1 58 . 1 . 1 21 21 THR C C 13 173.810 . . 1 . . 950 . . 21 THR C . 50780 1 59 . 1 . 1 21 21 THR CA C 13 60.567 0.065 . 1 . . 948 . . 21 THR CA . 50780 1 60 . 1 . 1 21 21 THR CB C 13 70.913 0.01 . 1 . . 949 . . 21 THR CB . 50780 1 61 . 1 . 1 22 22 CYS H H 1 8.809 0.034 . 1 . . 131 . . 22 CYS H . 50780 1 62 . 1 . 1 22 22 CYS C C 13 174.877 0.03 . 1 . . 953 . . 22 CYS C . 50780 1 63 . 1 . 1 22 22 CYS CA C 13 57.836 0.073 . 1 . . 952 . . 22 CYS CA . 50780 1 64 . 1 . 1 22 22 CYS CB C 13 27.536 0.064 . 1 . . 951 . . 22 CYS CB . 50780 1 65 . 1 . 1 22 22 CYS N N 15 127.387 0.029 . 1 . . 132 . . 22 CYS N . 50780 1 66 . 1 . 1 23 23 GLY C C 13 174.709 0.003 . 1 . . 988 . . 23 GLY C . 50780 1 67 . 1 . 1 23 23 GLY CA C 13 46.608 0.049 . 1 . . 989 . . 23 GLY CA . 50780 1 68 . 1 . 1 24 24 THR H H 1 8.695 0.018 . 1 . . 163 . . 24 THR H . 50780 1 69 . 1 . 1 24 24 THR C C 13 174.500 0.039 . 1 . . 2404 . . 24 THR C . 50780 1 70 . 1 . 1 24 24 THR CA C 13 61.064 0.068 . 1 . . 1840 . . 24 THR CA . 50780 1 71 . 1 . 1 24 24 THR CB C 13 68.321 0.065 . 1 . . 2148 . . 24 THR CB . 50780 1 72 . 1 . 1 24 24 THR N N 15 117.906 0.035 . 1 . . 164 . . 24 THR N . 50780 1 73 . 1 . 1 25 25 THR H H 1 8.099 0.006 . 1 . . 329 . . 25 THR H . 50780 1 74 . 1 . 1 25 25 THR C C 13 172.275 0.041 . 1 . . 1263 . . 25 THR C . 50780 1 75 . 1 . 1 25 25 THR CA C 13 62.393 0.103 . 1 . . 2219 . . 25 THR CA . 50780 1 76 . 1 . 1 25 25 THR CB C 13 69.135 0.101 . 1 . . 2220 . . 25 THR CB . 50780 1 77 . 1 . 1 25 25 THR N N 15 122.559 0.039 . 1 . . 330 . . 25 THR N . 50780 1 78 . 1 . 1 26 26 THR H H 1 8.545 0.053 . 1 . . 473 . . 26 THR H . 50780 1 79 . 1 . 1 26 26 THR C C 13 173.309 . . 1 . . 1510 . . 26 THR C . 50780 1 80 . 1 . 1 26 26 THR CA C 13 60.823 0.077 . 1 . . 1509 . . 26 THR CA . 50780 1 81 . 1 . 1 26 26 THR CB C 13 70.650 0.058 . 1 . . 1508 . . 26 THR CB . 50780 1 82 . 1 . 1 26 26 THR N N 15 123.758 0.058 . 1 . . 474 . . 26 THR N . 50780 1 83 . 1 . 1 27 27 LEU C C 13 173.978 0.104 . 1 . . 1200 . . 27 LEU C . 50780 1 84 . 1 . 1 27 27 LEU CA C 13 54.065 0.019 . 1 . . 1831 . . 27 LEU CA . 50780 1 85 . 1 . 1 28 28 ASN H H 1 7.788 0.006 . 1 . . 279 . . 28 ASN H . 50780 1 86 . 1 . 1 28 28 ASN C C 13 172.714 . . 1 . . 1201 . . 28 ASN C . 50780 1 87 . 1 . 1 28 28 ASN CA C 13 52.509 0.032 . 1 . . 2197 . . 28 ASN CA . 50780 1 88 . 1 . 1 28 28 ASN CB C 13 41.293 0.001 . 1 . . 2196 . . 28 ASN CB . 50780 1 89 . 1 . 1 28 28 ASN N N 15 115.589 0.022 . 1 . . 280 . . 28 ASN N . 50780 1 90 . 1 . 1 30 30 LEU C C 13 175.762 0.057 . 1 . . 889 . . 30 LEU C . 50780 1 91 . 1 . 1 30 30 LEU CA C 13 53.325 0.141 . 1 . . 891 . . 30 LEU CA . 50780 1 92 . 1 . 1 30 30 LEU CB C 13 42.162 0.062 . 1 . . 890 . . 30 LEU CB . 50780 1 93 . 1 . 1 31 31 TRP H H 1 8.965 0.017 . 1 . . 101 . . 31 TRP H . 50780 1 94 . 1 . 1 31 31 TRP C C 13 174.323 0.014 . 1 . . 893 . . 31 TRP C . 50780 1 95 . 1 . 1 31 31 TRP CA C 13 60.141 0.066 . 1 . . 894 . . 31 TRP CA . 50780 1 96 . 1 . 1 31 31 TRP CB C 13 31.601 0.0 . 1 . . 892 . . 31 TRP CB . 50780 1 97 . 1 . 1 31 31 TRP N N 15 127.777 0.012 . 1 . . 102 . . 31 TRP N . 50780 1 98 . 1 . 1 41 41 HIS C C 13 176.278 . . 1 . . 1309 . . 41 HIS C . 50780 1 99 . 1 . 1 41 41 HIS CA C 13 58.335 0.0 . 1 . . 1849 . . 41 HIS CA . 50780 1 100 . 1 . 1 41 41 HIS CB C 13 25.761 . . 1 . . 3294 . . 41 HIS CB . 50780 1 101 . 1 . 1 42 42 VAL H H 1 7.158 0.005 . 1 . . 355 . . 42 VAL H . 50780 1 102 . 1 . 1 42 42 VAL C C 13 174.426 . . 1 . . 1310 . . 42 VAL C . 50780 1 103 . 1 . 1 42 42 VAL CA C 13 63.393 0.0 . 1 . . 2233 . . 42 VAL CA . 50780 1 104 . 1 . 1 42 42 VAL CB C 13 31.064 . . 1 . . 2232 . . 42 VAL CB . 50780 1 105 . 1 . 1 42 42 VAL N N 15 123.199 0.027 . 1 . . 356 . . 42 VAL N . 50780 1 106 . 1 . 1 43 43 ILE H H 1 7.478 0.004 . 1 . . 439 . . 43 ILE H . 50780 1 107 . 1 . 1 43 43 ILE C C 13 175.278 0.001 . 1 . . 1446 . . 43 ILE C . 50780 1 108 . 1 . 1 43 43 ILE CA C 13 61.739 0.071 . 1 . . 2261 . . 43 ILE CA . 50780 1 109 . 1 . 1 43 43 ILE CB C 13 37.390 0.106 . 1 . . 2260 . . 43 ILE CB . 50780 1 110 . 1 . 1 43 43 ILE N N 15 110.518 0.029 . 1 . . 440 . . 43 ILE N . 50780 1 111 . 1 . 1 44 44 CYS H H 1 7.924 0.017 . 1 . . 49 . . 44 CYS H . 50780 1 112 . 1 . 1 44 44 CYS C C 13 176.399 0.046 . 1 . . 795 . . 44 CYS C . 50780 1 113 . 1 . 1 44 44 CYS CA C 13 57.656 0.074 . 1 . . 794 . . 44 CYS CA . 50780 1 114 . 1 . 1 44 44 CYS CB C 13 29.083 0.049 . 1 . . 793 . . 44 CYS CB . 50780 1 115 . 1 . 1 44 44 CYS N N 15 120.582 0.012 . 1 . . 50 . . 44 CYS N . 50780 1 116 . 1 . 1 45 45 THR H H 1 9.216 0.007 . 1 . . 597 . . 45 THR H . 50780 1 117 . 1 . 1 45 45 THR C C 13 176.302 . . 1 . . 3510 . . 45 THR C . 50780 1 118 . 1 . 1 45 45 THR CA C 13 60.933 0.062 . 1 . . 1607 . . 45 THR CA . 50780 1 119 . 1 . 1 45 45 THR CB C 13 70.962 0.014 . 1 . . 1606 . . 45 THR CB . 50780 1 120 . 1 . 1 45 45 THR N N 15 115.610 0.095 . 1 . . 598 . . 45 THR N . 50780 1 121 . 1 . 1 47 47 GLU C C 13 178.410 0.042 . 1 . . 1709 . . 47 GLU C . 50780 1 122 . 1 . 1 47 47 GLU CA C 13 58.118 0.128 . 1 . . 3187 . . 47 GLU CA . 50780 1 123 . 1 . 1 47 47 GLU CB C 13 28.604 0.034 . 1 . . 3188 . . 47 GLU CB . 50780 1 124 . 1 . 1 48 48 ASP H H 1 7.613 0.003 . 1 . . 703 . . 48 ASP H . 50780 1 125 . 1 . 1 48 48 ASP C C 13 176.746 0.029 . 1 . . 1710 . . 48 ASP C . 50780 1 126 . 1 . 1 48 48 ASP CA C 13 55.783 0.06 . 1 . . 2455 . . 48 ASP CA . 50780 1 127 . 1 . 1 48 48 ASP CB C 13 41.243 0.004 . 1 . . 3305 . . 48 ASP CB . 50780 1 128 . 1 . 1 48 48 ASP N N 15 119.799 0.099 . 1 . . 704 . . 48 ASP N . 50780 1 129 . 1 . 1 49 49 MET H H 1 7.216 0.017 . 1 . . 603 . . 49 MET H . 50780 1 130 . 1 . 1 49 49 MET C C 13 177.063 0.024 . 1 . . 1618 . . 49 MET C . 50780 1 131 . 1 . 1 49 49 MET CA C 13 55.893 0.054 . 1 . . 3469 . . 49 MET CA . 50780 1 132 . 1 . 1 49 49 MET CB C 13 31.118 0.084 . 1 . . 3473 . . 49 MET CB . 50780 1 133 . 1 . 1 49 49 MET N N 15 113.448 0.076 . 1 . . 604 . . 49 MET N . 50780 1 134 . 1 . 1 50 50 LEU H H 1 7.358 0.003 . 1 . . 549 . . 50 LEU H . 50780 1 135 . 1 . 1 50 50 LEU C C 13 177.725 0.008 . 1 . . 1580 . . 50 LEU C . 50780 1 136 . 1 . 1 50 50 LEU CA C 13 57.200 0.038 . 1 . . 2285 . . 50 LEU CA . 50780 1 137 . 1 . 1 50 50 LEU CB C 13 40.859 0.031 . 1 . . 1924 . . 50 LEU CB . 50780 1 138 . 1 . 1 50 50 LEU N N 15 119.901 0.012 . 1 . . 550 . . 50 LEU N . 50780 1 139 . 1 . 1 51 51 ASN H H 1 7.590 0.033 . 1 . . 609 . . 51 ASN H . 50780 1 140 . 1 . 1 51 51 ASN C C 13 171.082 0.031 . 1 . . 1630 . . 51 ASN C . 50780 1 141 . 1 . 1 51 51 ASN CA C 13 51.641 0.121 . 1 . . 2298 . . 51 ASN CA . 50780 1 142 . 1 . 1 51 51 ASN CB C 13 37.599 0.005 . 1 . . 2299 . . 51 ASN CB . 50780 1 143 . 1 . 1 51 51 ASN N N 15 112.597 0.093 . 1 . . 610 . . 51 ASN N . 50780 1 144 . 1 . 1 52 52 PRO C C 13 176.527 . . 1 . . 809 . . 52 PRO C . 50780 1 145 . 1 . 1 52 52 PRO CA C 13 63.282 0.04 . 1 . . 808 . . 52 PRO CA . 50780 1 146 . 1 . 1 52 52 PRO CB C 13 30.518 0.02 . 1 . . 807 . . 52 PRO CB . 50780 1 147 . 1 . 1 53 53 ASN H H 1 8.380 0.023 . 1 . . 57 . . 53 ASN H . 50780 1 148 . 1 . 1 53 53 ASN C C 13 175.490 0.009 . 1 . . 811 . . 53 ASN C . 50780 1 149 . 1 . 1 53 53 ASN CA C 13 50.586 0.08 . 1 . . 1786 . . 53 ASN CA . 50780 1 150 . 1 . 1 53 53 ASN CB C 13 36.279 0.084 . 1 . . 810 . . 53 ASN CB . 50780 1 151 . 1 . 1 53 53 ASN N N 15 122.479 0.049 . 1 . . 58 . . 53 ASN N . 50780 1 152 . 1 . 1 54 54 TYR H H 1 8.080 0.028 . 1 . . 137 . . 54 TYR H . 50780 1 153 . 1 . 1 54 54 TYR C C 13 177.235 0.014 . 1 . . 959 . . 54 TYR C . 50780 1 154 . 1 . 1 54 54 TYR CA C 13 64.219 0.093 . 1 . . 1848 . . 54 TYR CA . 50780 1 155 . 1 . 1 54 54 TYR CB C 13 38.281 0.095 . 1 . . 3163 . . 54 TYR CB . 50780 1 156 . 1 . 1 54 54 TYR N N 15 120.480 0.018 . 1 . . 138 . . 54 TYR N . 50780 1 157 . 1 . 1 55 55 GLU H H 1 8.640 0.033 . 1 . . 351 . . 55 GLU H . 50780 1 158 . 1 . 1 55 55 GLU C C 13 178.754 0.029 . 1 . . 1302 . . 55 GLU C . 50780 1 159 . 1 . 1 55 55 GLU CA C 13 60.083 0.138 . 1 . . 2231 . . 55 GLU CA . 50780 1 160 . 1 . 1 55 55 GLU CB C 13 28.055 0.084 . 1 . . 1501 . . 55 GLU CB . 50780 1 161 . 1 . 1 55 55 GLU N N 15 117.454 0.017 . 1 . . 352 . . 55 GLU N . 50780 1 162 . 1 . 1 56 56 ASP H H 1 7.224 0.014 . 1 . . 471 . . 56 ASP H . 50780 1 163 . 1 . 1 56 56 ASP C C 13 178.185 0.021 . 1 . . 1503 . . 56 ASP C . 50780 1 164 . 1 . 1 56 56 ASP CA C 13 56.332 0.068 . 1 . . 1504 . . 56 ASP CA . 50780 1 165 . 1 . 1 56 56 ASP CB C 13 41.405 0.001 . 1 . . 1502 . . 56 ASP CB . 50780 1 166 . 1 . 1 56 56 ASP N N 15 119.335 0.1 . 1 . . 472 . . 56 ASP N . 50780 1 167 . 1 . 1 57 57 LEU H H 1 8.230 0.012 . 1 . . 343 . . 57 LEU H . 50780 1 168 . 1 . 1 57 57 LEU C C 13 180.275 0.024 . 1 . . 1280 . . 57 LEU C . 50780 1 169 . 1 . 1 57 57 LEU CA C 13 57.122 0.038 . 1 . . 1841 . . 57 LEU CA . 50780 1 170 . 1 . 1 57 57 LEU CB C 13 41.634 0.076 . 1 . . 2228 . . 57 LEU CB . 50780 1 171 . 1 . 1 57 57 LEU N N 15 117.983 0.085 . 1 . . 344 . . 57 LEU N . 50780 1 172 . 1 . 1 58 58 LEU H H 1 8.268 0.019 . 1 . . 331 . . 58 LEU H . 50780 1 173 . 1 . 1 58 58 LEU C C 13 179.626 0.048 . 1 . . 1265 . . 58 LEU C . 50780 1 174 . 1 . 1 58 58 LEU CA C 13 57.173 0.049 . 1 . . 3455 . . 58 LEU CA . 50780 1 175 . 1 . 1 58 58 LEU CB C 13 40.778 0.05 . 1 . . 2221 . . 58 LEU CB . 50780 1 176 . 1 . 1 58 58 LEU N N 15 119.160 0.038 . 1 . . 332 . . 58 LEU N . 50780 1 177 . 1 . 1 59 59 ILE H H 1 7.426 0.016 . 1 . . 591 . . 59 ILE H . 50780 1 178 . 1 . 1 59 59 ILE C C 13 177.052 0.035 . 1 . . 1599 . . 59 ILE C . 50780 1 179 . 1 . 1 59 59 ILE CA C 13 63.107 0.075 . 1 . . 2294 . . 59 ILE CA . 50780 1 180 . 1 . 1 59 59 ILE CB C 13 37.166 0.022 . 1 . . 2295 . . 59 ILE CB . 50780 1 181 . 1 . 1 59 59 ILE N N 15 117.356 0.063 . 1 . . 592 . . 59 ILE N . 50780 1 182 . 1 . 1 60 60 ARG H H 1 7.064 0.018 . 1 . . 657 . . 60 ARG H . 50780 1 183 . 1 . 1 60 60 ARG C C 13 176.631 0.045 . 1 . . 1675 . . 60 ARG C . 50780 1 184 . 1 . 1 60 60 ARG CA C 13 56.054 0.058 . 1 . . 715 . . 60 ARG CA . 50780 1 185 . 1 . 1 60 60 ARG CB C 13 29.571 0.05 . 1 . . 714 . . 60 ARG CB . 50780 1 186 . 1 . 1 60 60 ARG N N 15 117.288 0.056 . 1 . . 658 . . 60 ARG N . 50780 1 187 . 1 . 1 61 61 LYS H H 1 7.654 0.011 . 1 . . 7 . . 61 LYS H . 50780 1 188 . 1 . 1 61 61 LYS C C 13 175.208 0.086 . 1 . . 716 . . 61 LYS C . 50780 1 189 . 1 . 1 61 61 LYS CA C 13 53.447 0.073 . 1 . . 1874 . . 61 LYS CA . 50780 1 190 . 1 . 1 61 61 LYS CB C 13 32.356 0.103 . 1 . . 2529 . . 61 LYS CB . 50780 1 191 . 1 . 1 61 61 LYS N N 15 119.162 0.032 . 1 . . 8 . . 61 LYS N . 50780 1 192 . 1 . 1 62 62 SER H H 1 8.334 0.006 . 1 . . 461 . . 62 SER H . 50780 1 193 . 1 . 1 62 62 SER C C 13 175.216 0.014 . 1 . . 2528 . . 62 SER C . 50780 1 194 . 1 . 1 62 62 SER CA C 13 56.133 0.059 . 1 . . 2268 . . 62 SER CA . 50780 1 195 . 1 . 1 62 62 SER CB C 13 64.778 0.01 . 1 . . 2269 . . 62 SER CB . 50780 1 196 . 1 . 1 62 62 SER N N 15 115.558 0.083 . 1 . . 462 . . 62 SER N . 50780 1 197 . 1 . 1 65 65 ASN C C 13 173.210 0.062 . 1 . . 1142 . . 65 ASN C . 50780 1 198 . 1 . 1 65 65 ASN CA C 13 54.496 0.0 . 1 . . 1143 . . 65 ASN CA . 50780 1 199 . 1 . 1 65 65 ASN CB C 13 39.032 . . 1 . . 1144 . . 65 ASN CB . 50780 1 200 . 1 . 1 66 66 PHE H H 1 7.391 0.007 . 1 . . 245 . . 66 PHE H . 50780 1 201 . 1 . 1 66 66 PHE C C 13 173.542 . . 1 . . 1146 . . 66 PHE C . 50780 1 202 . 1 . 1 66 66 PHE CA C 13 56.996 0.093 . 1 . . 1147 . . 66 PHE CA . 50780 1 203 . 1 . 1 66 66 PHE CB C 13 40.692 0.083 . 1 . . 1145 . . 66 PHE CB . 50780 1 204 . 1 . 1 66 66 PHE N N 15 117.551 0.012 . 1 . . 246 . . 66 PHE N . 50780 1 205 . 1 . 1 67 67 LEU H H 1 8.886 0.017 . 1 . . 177 . . 67 LEU H . 50780 1 206 . 1 . 1 67 67 LEU C C 13 175.814 . . 1 . . 841 . . 67 LEU C . 50780 1 207 . 1 . 1 67 67 LEU CA C 13 53.373 0.122 . 1 . . 842 . . 67 LEU CA . 50780 1 208 . 1 . 1 67 67 LEU CB C 13 42.141 0.04 . 1 . . 1016 . . 67 LEU CB . 50780 1 209 . 1 . 1 67 67 LEU N N 15 125.632 0.078 . 1 . . 178 . . 67 LEU N . 50780 1 210 . 1 . 1 68 68 VAL H H 1 8.999 0.003 . 1 . . 73 . . 68 VAL H . 50780 1 211 . 1 . 1 68 68 VAL C C 13 174.412 0.035 . 1 . . 844 . . 68 VAL C . 50780 1 212 . 1 . 1 68 68 VAL CA C 13 60.037 0.057 . 1 . . 845 . . 68 VAL CA . 50780 1 213 . 1 . 1 68 68 VAL CB C 13 31.858 0.028 . 1 . . 843 . . 68 VAL CB . 50780 1 214 . 1 . 1 68 68 VAL N N 15 128.204 0.023 . 1 . . 74 . . 68 VAL N . 50780 1 215 . 1 . 1 69 69 GLN H H 1 8.760 0.009 . 1 . . 95 . . 69 GLN H . 50780 1 216 . 1 . 1 69 69 GLN C C 13 173.538 0.047 . 1 . . 1361 . . 69 GLN C . 50780 1 217 . 1 . 1 69 69 GLN CA C 13 53.966 0.057 . 1 . . 875 . . 69 GLN CA . 50780 1 218 . 1 . 1 69 69 GLN CB C 13 31.785 0.146 . 1 . . 2128 . . 69 GLN CB . 50780 1 219 . 1 . 1 69 69 GLN N N 15 126.212 0.058 . 1 . . 96 . . 69 GLN N . 50780 1 220 . 1 . 1 70 70 ALA H H 1 8.910 0.006 . 1 . . 391 . . 70 ALA H . 50780 1 221 . 1 . 1 70 70 ALA C C 13 177.393 0.02 . 1 . . 1365 . . 70 ALA C . 50780 1 222 . 1 . 1 70 70 ALA CA C 13 49.498 0.083 . 1 . . 3384 . . 70 ALA CA . 50780 1 223 . 1 . 1 70 70 ALA CB C 13 19.046 0.086 . 1 . . 1364 . . 70 ALA CB . 50780 1 224 . 1 . 1 70 70 ALA N N 15 131.219 0.06 . 1 . . 392 . . 70 ALA N . 50780 1 225 . 1 . 1 71 71 GLY H H 1 8.952 0.01 . 1 . . 303 . . 71 GLY H . 50780 1 226 . 1 . 1 71 71 GLY C C 13 174.659 0.013 . 1 . . 1230 . . 71 GLY C . 50780 1 227 . 1 . 1 71 71 GLY CA C 13 47.092 0.045 . 1 . . 1229 . . 71 GLY CA . 50780 1 228 . 1 . 1 71 71 GLY N N 15 115.788 0.007 . 1 . . 304 . . 71 GLY N . 50780 1 229 . 1 . 1 72 72 ASN C C 13 174.668 . . 1 . . 1556 . . 72 ASN C . 50780 1 230 . 1 . 1 72 72 ASN CA C 13 53.070 0.069 . 1 . . 1885 . . 72 ASN CA . 50780 1 231 . 1 . 1 72 72 ASN CB C 13 38.027 0.007 . 1 . . 1884 . . 72 ASN CB . 50780 1 232 . 1 . 1 73 73 VAL H H 1 7.837 0.004 . 1 . . 521 . . 73 VAL H . 50780 1 233 . 1 . 1 73 73 VAL C C 13 174.433 0.016 . 1 . . 1557 . . 73 VAL C . 50780 1 234 . 1 . 1 73 73 VAL CA C 13 61.642 0.052 . 1 . . 1083 . . 73 VAL CA . 50780 1 235 . 1 . 1 73 73 VAL CB C 13 32.771 0.047 . 1 . . 1084 . . 73 VAL CB . 50780 1 236 . 1 . 1 73 73 VAL N N 15 121.527 0.028 . 1 . . 522 . . 73 VAL N . 50780 1 237 . 1 . 1 74 74 GLN H H 1 8.467 0.003 . 1 . . 215 . . 74 GLN H . 50780 1 238 . 1 . 1 74 74 GLN C C 13 175.665 0.02 . 1 . . 1086 . . 74 GLN C . 50780 1 239 . 1 . 1 74 74 GLN CA C 13 54.747 0.043 . 1 . . 798 . . 74 GLN CA . 50780 1 240 . 1 . 1 74 74 GLN CB C 13 28.312 0.044 . 1 . . 797 . . 74 GLN CB . 50780 1 241 . 1 . 1 74 74 GLN N N 15 126.562 0.046 . 1 . . 216 . . 74 GLN N . 50780 1 242 . 1 . 1 75 75 LEU H H 1 8.272 0.005 . 1 . . 51 . . 75 LEU H . 50780 1 243 . 1 . 1 75 75 LEU C C 13 175.738 0.021 . 1 . . 1392 . . 75 LEU C . 50780 1 244 . 1 . 1 75 75 LEU CA C 13 52.587 0.065 . 1 . . 1393 . . 75 LEU CA . 50780 1 245 . 1 . 1 75 75 LEU CB C 13 41.614 0.062 . 1 . . 1394 . . 75 LEU CB . 50780 1 246 . 1 . 1 75 75 LEU N N 15 126.404 0.027 . 1 . . 52 . . 75 LEU N . 50780 1 247 . 1 . 1 76 76 ARG H H 1 8.308 0.005 . 1 . . 409 . . 76 ARG H . 50780 1 248 . 1 . 1 76 76 ARG C C 13 175.089 0.002 . 1 . . 943 . . 76 ARG C . 50780 1 249 . 1 . 1 76 76 ARG CA C 13 56.055 0.01 . 1 . . 1396 . . 76 ARG CA . 50780 1 250 . 1 . 1 76 76 ARG CB C 13 30.052 0.077 . 1 . . 944 . . 76 ARG CB . 50780 1 251 . 1 . 1 76 76 ARG N N 15 124.502 0.017 . 1 . . 410 . . 76 ARG N . 50780 1 252 . 1 . 1 77 77 VAL H H 1 8.114 0.009 . 1 . . 129 . . 77 VAL H . 50780 1 253 . 1 . 1 77 77 VAL C C 13 176.570 0.011 . 1 . . 947 . . 77 VAL C . 50780 1 254 . 1 . 1 77 77 VAL CA C 13 62.371 0.067 . 1 . . 946 . . 77 VAL CA . 50780 1 255 . 1 . 1 77 77 VAL CB C 13 30.493 0.083 . 1 . . 945 . . 77 VAL CB . 50780 1 256 . 1 . 1 77 77 VAL N N 15 126.101 0.011 . 1 . . 130 . . 77 VAL N . 50780 1 257 . 1 . 1 78 78 ILE C C 13 175.960 . . 1 . . 739 . . 78 ILE C . 50780 1 258 . 1 . 1 78 78 ILE CA C 13 60.244 0.105 . 1 . . 738 . . 78 ILE CA . 50780 1 259 . 1 . 1 78 78 ILE CB C 13 37.874 0.031 . 1 . . 740 . . 78 ILE CB . 50780 1 260 . 1 . 1 79 79 GLY H H 1 7.676 0.004 . 1 . . 21 . . 79 GLY H . 50780 1 261 . 1 . 1 79 79 GLY C C 13 171.101 0.047 . 1 . . 3152 . . 79 GLY C . 50780 1 262 . 1 . 1 79 79 GLY CA C 13 45.326 0.06 . 1 . . 741 . . 79 GLY CA . 50780 1 263 . 1 . 1 79 79 GLY N N 15 111.825 0.027 . 1 . . 22 . . 79 GLY N . 50780 1 264 . 1 . 1 80 80 HIS H H 1 8.181 0.019 . 1 . . 247 . . 80 HIS H . 50780 1 265 . 1 . 1 80 80 HIS C C 13 172.760 0.092 . 1 . . 1372 . . 80 HIS C . 50780 1 266 . 1 . 1 80 80 HIS CA C 13 54.961 0.055 . 1 . . 1374 . . 80 HIS CA . 50780 1 267 . 1 . 1 80 80 HIS CB C 13 31.827 0.075 . 1 . . 1373 . . 80 HIS CB . 50780 1 268 . 1 . 1 80 80 HIS N N 15 115.673 0.05 . 1 . . 248 . . 80 HIS N . 50780 1 269 . 1 . 1 81 81 SER H H 1 8.382 0.013 . 1 . . 395 . . 81 SER H . 50780 1 270 . 1 . 1 81 81 SER C C 13 171.162 0.041 . 1 . . 1376 . . 81 SER C . 50780 1 271 . 1 . 1 81 81 SER CA C 13 57.206 0.036 . 1 . . 1377 . . 81 SER CA . 50780 1 272 . 1 . 1 81 81 SER CB C 13 64.677 0.073 . 1 . . 2459 . . 81 SER CB . 50780 1 273 . 1 . 1 81 81 SER N N 15 113.331 0.051 . 1 . . 396 . . 81 SER N . 50780 1 274 . 1 . 1 82 82 MET H H 1 8.906 0.012 . 1 . . 35 . . 82 MET H . 50780 1 275 . 1 . 1 82 82 MET C C 13 174.337 0.055 . 1 . . 833 . . 82 MET C . 50780 1 276 . 1 . 1 82 82 MET CA C 13 54.691 0.062 . 1 . . 832 . . 82 MET CA . 50780 1 277 . 1 . 1 82 82 MET CB C 13 35.394 0.032 . 1 . . 831 . . 82 MET CB . 50780 1 278 . 1 . 1 82 82 MET N N 15 122.714 0.122 . 1 . . 36 . . 82 MET N . 50780 1 279 . 1 . 1 83 83 GLN H H 1 8.973 0.021 . 1 . . 69 . . 83 GLN H . 50780 1 280 . 1 . 1 83 83 GLN C C 13 173.116 0.023 . 1 . . 3462 . . 83 GLN C . 50780 1 281 . 1 . 1 83 83 GLN CA C 13 53.873 0.11 . 1 . . 3465 . . 83 GLN CA . 50780 1 282 . 1 . 1 83 83 GLN CB C 13 29.305 0.052 . 1 . . 3461 . . 83 GLN CB . 50780 1 283 . 1 . 1 83 83 GLN N N 15 129.189 0.038 . 1 . . 70 . . 83 GLN N . 50780 1 284 . 1 . 1 84 84 ASN H H 1 9.012 0.009 . 1 . . 445 . . 84 ASN H . 50780 1 285 . 1 . 1 84 84 ASN C C 13 174.867 0.007 . 1 . . 1455 . . 84 ASN C . 50780 1 286 . 1 . 1 84 84 ASN CA C 13 55.473 0.03 . 1 . . 1454 . . 84 ASN CA . 50780 1 287 . 1 . 1 84 84 ASN CB C 13 36.952 0.057 . 1 . . 1453 . . 84 ASN CB . 50780 1 288 . 1 . 1 84 84 ASN N N 15 124.017 0.028 . 1 . . 446 . . 84 ASN N . 50780 1 289 . 1 . 1 85 85 CYS H H 1 8.494 0.028 . 1 . . 191 . . 85 CYS H . 50780 1 290 . 1 . 1 85 85 CYS C C 13 174.007 0.04 . 1 . . 1045 . . 85 CYS C . 50780 1 291 . 1 . 1 85 85 CYS CA C 13 58.615 0.022 . 1 . . 1046 . . 85 CYS CA . 50780 1 292 . 1 . 1 85 85 CYS CB C 13 27.328 0.052 . 1 . . 1044 . . 85 CYS CB . 50780 1 293 . 1 . 1 85 85 CYS N N 15 117.650 0.062 . 1 . . 192 . . 85 CYS N . 50780 1 294 . 1 . 1 91 91 VAL C C 13 176.097 . . 1 . . 967 . . 91 VAL C . 50780 1 295 . 1 . 1 91 91 VAL CA C 13 58.207 0.037 . 1 . . 1765 . . 91 VAL CA . 50780 1 296 . 1 . 1 91 91 VAL CB C 13 34.354 0.004 . 1 . . 1766 . . 91 VAL CB . 50780 1 297 . 1 . 1 92 92 ASP H H 1 8.141 0.014 . 1 . . 149 . . 92 ASP H . 50780 1 298 . 1 . 1 92 92 ASP C C 13 175.429 0.012 . 1 . . 968 . . 92 ASP C . 50780 1 299 . 1 . 1 92 92 ASP CA C 13 54.453 0.08 . 1 . . 1010 . . 92 ASP CA . 50780 1 300 . 1 . 1 92 92 ASP CB C 13 40.334 0.017 . 1 . . 1009 . . 92 ASP CB . 50780 1 301 . 1 . 1 92 92 ASP N N 15 117.540 0.01 . 1 . . 150 . . 92 ASP N . 50780 1 302 . 1 . 1 93 93 THR H H 1 6.916 0.004 . 1 . . 175 . . 93 THR H . 50780 1 303 . 1 . 1 93 93 THR C C 13 171.995 0.039 . 1 . . 1012 . . 93 THR C . 50780 1 304 . 1 . 1 93 93 THR CA C 13 60.881 0.052 . 1 . . 877 . . 93 THR CA . 50780 1 305 . 1 . 1 93 93 THR CB C 13 72.105 0.045 . 1 . . 878 . . 93 THR CB . 50780 1 306 . 1 . 1 93 93 THR N N 15 114.268 0.009 . 1 . . 176 . . 93 THR N . 50780 1 307 . 1 . 1 94 94 ALA H H 1 8.556 0.006 . 1 . . 97 . . 94 ALA H . 50780 1 308 . 1 . 1 94 94 ALA C C 13 177.709 0.031 . 1 . . 881 . . 94 ALA C . 50780 1 309 . 1 . 1 94 94 ALA CA C 13 49.550 0.117 . 1 . . 882 . . 94 ALA CA . 50780 1 310 . 1 . 1 94 94 ALA CB C 13 18.014 0.068 . 1 . . 880 . . 94 ALA CB . 50780 1 311 . 1 . 1 94 94 ALA N N 15 127.863 0.013 . 1 . . 98 . . 94 ALA N . 50780 1 312 . 1 . 1 97 97 LYS C C 13 174.996 0.044 . 1 . . 1107 . . 97 LYS C . 50780 1 313 . 1 . 1 97 97 LYS CA C 13 55.996 0.049 . 1 . . 1106 . . 97 LYS CA . 50780 1 314 . 1 . 1 97 97 LYS CB C 13 28.997 0.024 . 1 . . 1105 . . 97 LYS CB . 50780 1 315 . 1 . 1 98 98 THR H H 1 7.416 0.008 . 1 . . 227 . . 98 THR H . 50780 1 316 . 1 . 1 98 98 THR C C 13 175.027 . . 1 . . 3506 . . 98 THR C . 50780 1 317 . 1 . 1 98 98 THR CA C 13 58.394 0.025 . 1 . . 1109 . . 98 THR CA . 50780 1 318 . 1 . 1 98 98 THR CB C 13 71.748 0.085 . 1 . . 1108 . . 98 THR CB . 50780 1 319 . 1 . 1 98 98 THR N N 15 109.820 0.023 . 1 . . 228 . . 98 THR N . 50780 1 320 . 1 . 1 99 99 PRO C C 13 176.167 . . 1 . . 1025 . . 99 PRO C . 50780 1 321 . 1 . 1 99 99 PRO CA C 13 61.590 0.028 . 1 . . 1024 . . 99 PRO CA . 50780 1 322 . 1 . 1 99 99 PRO CB C 13 31.218 0.014 . 1 . . 1023 . . 99 PRO CB . 50780 1 323 . 1 . 1 100 100 LYS H H 1 8.355 0.003 . 1 . . 179 . . 100 LYS H . 50780 1 324 . 1 . 1 100 100 LYS C C 13 176.734 0.008 . 1 . . 1027 . . 100 LYS C . 50780 1 325 . 1 . 1 100 100 LYS CA C 13 57.847 0.066 . 1 . . 1028 . . 100 LYS CA . 50780 1 326 . 1 . 1 100 100 LYS CB C 13 30.763 0.119 . 1 . . 1026 . . 100 LYS CB . 50780 1 327 . 1 . 1 100 100 LYS N N 15 121.089 0.012 . 1 . . 180 . . 100 LYS N . 50780 1 328 . 1 . 1 101 101 TYR H H 1 8.053 0.011 . 1 . . 515 . . 101 TYR H . 50780 1 329 . 1 . 1 101 101 TYR C C 13 173.857 0.04 . 1 . . 1554 . . 101 TYR C . 50780 1 330 . 1 . 1 101 101 TYR CA C 13 55.986 0.043 . 1 . . 2278 . . 101 TYR CA . 50780 1 331 . 1 . 1 101 101 TYR CB C 13 42.230 0.05 . 1 . . 2279 . . 101 TYR CB . 50780 1 332 . 1 . 1 101 101 TYR N N 15 122.762 0.035 . 1 . . 516 . . 101 TYR N . 50780 1 333 . 1 . 1 102 102 LYS H H 1 8.830 0.009 . 1 . . 475 . . 102 LYS H . 50780 1 334 . 1 . 1 102 102 LYS C C 13 174.464 0.045 . 1 . . 1516 . . 102 LYS C . 50780 1 335 . 1 . 1 102 102 LYS CA C 13 54.520 0.056 . 1 . . 1515 . . 102 LYS CA . 50780 1 336 . 1 . 1 102 102 LYS CB C 13 35.856 0.067 . 1 . . 1514 . . 102 LYS CB . 50780 1 337 . 1 . 1 102 102 LYS N N 15 118.152 0.131 . 1 . . 476 . . 102 LYS N . 50780 1 338 . 1 . 1 103 103 PHE H H 1 8.823 0.008 . 1 . . 431 . . 103 PHE H . 50780 1 339 . 1 . 1 103 103 PHE C C 13 175.607 0.027 . 1 . . 1438 . . 103 PHE C . 50780 1 340 . 1 . 1 103 103 PHE CA C 13 52.894 0.058 . 1 . . 1437 . . 103 PHE CA . 50780 1 341 . 1 . 1 103 103 PHE CB C 13 36.541 0.126 . 1 . . 1436 . . 103 PHE CB . 50780 1 342 . 1 . 1 103 103 PHE N N 15 122.840 0.095 . 1 . . 432 . . 103 PHE N . 50780 1 343 . 1 . 1 104 104 VAL H H 1 8.235 0.028 . 1 . . 489 . . 104 VAL H . 50780 1 344 . 1 . 1 104 104 VAL C C 13 173.416 0.005 . 1 . . 1527 . . 104 VAL C . 50780 1 345 . 1 . 1 104 104 VAL CA C 13 59.690 0.028 . 1 . . 2273 . . 104 VAL CA . 50780 1 346 . 1 . 1 104 104 VAL CB C 13 35.223 0.047 . 1 . . 2274 . . 104 VAL CB . 50780 1 347 . 1 . 1 104 104 VAL N N 15 120.795 0.089 . 1 . . 490 . . 104 VAL N . 50780 1 348 . 1 . 1 105 105 ARG H H 1 8.425 0.011 . 1 . . 39 . . 105 ARG H . 50780 1 349 . 1 . 1 105 105 ARG C C 13 177.324 0.024 . 1 . . 775 . . 105 ARG C . 50780 1 350 . 1 . 1 105 105 ARG CA C 13 54.207 0.084 . 1 . . 774 . . 105 ARG CA . 50780 1 351 . 1 . 1 105 105 ARG CB C 13 30.125 0.092 . 1 . . 773 . . 105 ARG CB . 50780 1 352 . 1 . 1 105 105 ARG N N 15 126.425 0.047 . 1 . . 40 . . 105 ARG N . 50780 1 353 . 1 . 1 106 106 ILE C C 13 177.031 . . 1 . . 954 . . 106 ILE C . 50780 1 354 . 1 . 1 106 106 ILE CA C 13 63.738 0.016 . 1 . . 1784 . . 106 ILE CA . 50780 1 355 . 1 . 1 107 107 GLN H H 1 7.500 0.004 . 1 . . 133 . . 107 GLN H . 50780 1 356 . 1 . 1 107 107 GLN C C 13 175.584 0.033 . 1 . . 955 . . 107 GLN C . 50780 1 357 . 1 . 1 107 107 GLN CA C 13 54.307 0.022 . 1 . . 2138 . . 107 GLN CA . 50780 1 358 . 1 . 1 107 107 GLN CB C 13 30.078 0.023 . 1 . . 2137 . . 107 GLN CB . 50780 1 359 . 1 . 1 107 107 GLN N N 15 117.984 0.023 . 1 . . 134 . . 107 GLN N . 50780 1 360 . 1 . 1 108 108 PRO C C 13 175.571 0.032 . 1 . . 1660 . . 108 PRO C . 50780 1 361 . 1 . 1 108 108 PRO CA C 13 61.561 0.038 . 1 . . 1906 . . 108 PRO CA . 50780 1 362 . 1 . 1 109 109 GLY H H 1 8.451 0.024 . 1 . . 641 . . 109 GLY H . 50780 1 363 . 1 . 1 109 109 GLY C C 13 173.010 0.151 . 1 . . 1661 . . 109 GLY C . 50780 1 364 . 1 . 1 109 109 GLY CA C 13 45.341 0.05 . 1 . . 2309 . . 109 GLY CA . 50780 1 365 . 1 . 1 109 109 GLY N N 15 110.157 0.084 . 1 . . 642 . . 109 GLY N . 50780 1 366 . 1 . 1 110 110 GLN H H 1 7.389 0.002 . 1 . . 113 . . 110 GLN H . 50780 1 367 . 1 . 1 110 110 GLN C C 13 175.802 0.016 . 1 . . 917 . . 110 GLN C . 50780 1 368 . 1 . 1 110 110 GLN CA C 13 54.997 0.02 . 1 . . 918 . . 110 GLN CA . 50780 1 369 . 1 . 1 110 110 GLN CB C 13 28.744 . . 1 . . 916 . . 110 GLN CB . 50780 1 370 . 1 . 1 110 110 GLN N N 15 120.121 0.002 . 1 . . 114 . . 110 GLN N . 50780 1 371 . 1 . 1 111 111 THR C C 13 174.095 0.009 . 1 . . 2393 . . 111 THR C . 50780 1 372 . 1 . 1 111 111 THR CA C 13 62.072 . . 1 . . 1999 . . 111 THR CA . 50780 1 373 . 1 . 1 111 111 THR CB C 13 69.654 . . 1 . . 1998 . . 111 THR CB . 50780 1 374 . 1 . 1 112 112 PHE H H 1 8.862 0.007 . 1 . . 185 . . 112 PHE H . 50780 1 375 . 1 . 1 112 112 PHE C C 13 172.644 0.086 . 1 . . 2407 . . 112 PHE C . 50780 1 376 . 1 . 1 112 112 PHE CA C 13 55.405 . . 1 . . 2159 . . 112 PHE CA . 50780 1 377 . 1 . 1 112 112 PHE CB C 13 39.073 . . 1 . . 2158 . . 112 PHE CB . 50780 1 378 . 1 . 1 112 112 PHE N N 15 120.450 0.004 . 1 . . 186 . . 112 PHE N . 50780 1 379 . 1 . 1 115 115 LEU C C 13 175.411 0.031 . 1 . . 1323 . . 115 LEU C . 50780 1 380 . 1 . 1 115 115 LEU CA C 13 51.815 0.093 . 1 . . 1853 . . 115 LEU CA . 50780 1 381 . 1 . 1 115 115 LEU CB C 13 42.443 . . 1 . . 3295 . . 115 LEU CB . 50780 1 382 . 1 . 1 116 116 ALA H H 1 8.821 0.022 . 1 . . 367 . . 116 ALA H . 50780 1 383 . 1 . 1 116 116 ALA C C 13 176.708 0.054 . 1 . . 1324 . . 116 ALA C . 50780 1 384 . 1 . 1 116 116 ALA CA C 13 52.240 0.048 . 1 . . 2236 . . 116 ALA CA . 50780 1 385 . 1 . 1 116 116 ALA CB C 13 17.936 0.056 . 1 . . 2237 . . 116 ALA CB . 50780 1 386 . 1 . 1 116 116 ALA N N 15 131.601 0.068 . 1 . . 368 . . 116 ALA N . 50780 1 387 . 1 . 1 117 117 CYS H H 1 8.430 0.013 . 1 . . 11 . . 117 CYS H . 50780 1 388 . 1 . 1 117 117 CYS C C 13 170.815 . . 1 . . 724 . . 117 CYS C . 50780 1 389 . 1 . 1 117 117 CYS CA C 13 57.376 0.077 . 1 . . 2098 . . 117 CYS CA . 50780 1 390 . 1 . 1 117 117 CYS CB C 13 30.584 0.08 . 1 . . 2099 . . 117 CYS CB . 50780 1 391 . 1 . 1 117 117 CYS N N 15 123.352 0.108 . 1 . . 12 . . 117 CYS N . 50780 1 392 . 1 . 1 119 119 ASN C C 13 174.982 0.012 . 1 . . 1577 . . 119 ASN C . 50780 1 393 . 1 . 1 119 119 ASN CA C 13 54.330 0.096 . 1 . . 1887 . . 119 ASN CA . 50780 1 394 . 1 . 1 119 119 ASN CB C 13 36.762 . . 1 . . 3485 . . 119 ASN CB . 50780 1 395 . 1 . 1 120 120 GLY H H 1 8.832 0.003 . 1 . . 543 . . 120 GLY H . 50780 1 396 . 1 . 1 120 120 GLY C C 13 172.754 . . 1 . . 1578 . . 120 GLY C . 50780 1 397 . 1 . 1 120 120 GLY CA C 13 44.941 0.07 . 1 . . 2284 . . 120 GLY CA . 50780 1 398 . 1 . 1 120 120 GLY N N 15 104.784 0.055 . 1 . . 544 . . 120 GLY N . 50780 1 399 . 1 . 1 121 121 SER H H 1 7.877 0.005 . 1 . . 59 . . 121 SER H . 50780 1 400 . 1 . 1 121 121 SER C C 13 172.986 0.035 . 1 . . 815 . . 121 SER C . 50780 1 401 . 1 . 1 121 121 SER CA C 13 54.937 0.091 . 1 . . 814 . . 121 SER CA . 50780 1 402 . 1 . 1 121 121 SER CB C 13 63.847 0.033 . 1 . . 2115 . . 121 SER CB . 50780 1 403 . 1 . 1 121 121 SER N N 15 115.065 0.082 . 1 . . 60 . . 121 SER N . 50780 1 404 . 1 . 1 123 123 SER C C 13 171.564 . . 1 . . 1053 . . 123 SER C . 50780 1 405 . 1 . 1 123 123 SER CA C 13 57.586 . . 1 . . 1682 . . 123 SER CA . 50780 1 406 . 1 . 1 123 123 SER CB C 13 62.100 . . 1 . . 1683 . . 123 SER CB . 50780 1 407 . 1 . 1 124 124 GLY H H 1 8.146 0.011 . 1 . . 201 . . 124 GLY H . 50780 1 408 . 1 . 1 124 124 GLY C C 13 173.028 . . 1 . . 3486 . . 124 GLY C . 50780 1 409 . 1 . 1 124 124 GLY CA C 13 43.774 0.058 . 1 . . 2168 . . 124 GLY CA . 50780 1 410 . 1 . 1 124 124 GLY N N 15 109.906 0.027 . 1 . . 202 . . 124 GLY N . 50780 1 411 . 1 . 1 126 126 TYR CA C 13 55.386 . . 1 . . 3502 . . 126 TYR CA . 50780 1 412 . 1 . 1 126 126 TYR CB C 13 38.864 . . 1 . . 3503 . . 126 TYR CB . 50780 1 413 . 1 . 1 127 127 GLN H H 1 8.516 0.031 . 1 . . 3493 . . 127 GLN H . 50780 1 414 . 1 . 1 127 127 GLN C C 13 175.621 . . 1 . . 3522 . . 127 GLN C . 50780 1 415 . 1 . 1 127 127 GLN CA C 13 54.134 0.047 . 1 . . 3500 . . 127 GLN CA . 50780 1 416 . 1 . 1 127 127 GLN CB C 13 29.886 0.021 . 1 . . 3501 . . 127 GLN CB . 50780 1 417 . 1 . 1 127 127 GLN N N 15 122.514 0.067 . 1 . . 3494 . . 127 GLN N . 50780 1 418 . 1 . 1 132 132 PRO C C 13 175.783 . . 1 . . 3495 . . 132 PRO C . 50780 1 419 . 1 . 1 132 132 PRO CA C 13 64.603 0.1 . 1 . . 3497 . . 132 PRO CA . 50780 1 420 . 1 . 1 132 132 PRO CB C 13 32.260 . . 1 . . 3496 . . 132 PRO CB . 50780 1 421 . 1 . 1 133 133 ASN H H 1 6.998 0.013 . 1 . . 117 . . 133 ASN H . 50780 1 422 . 1 . 1 133 133 ASN C C 13 175.396 0.0 . 1 . . 3504 . . 133 ASN C . 50780 1 423 . 1 . 1 133 133 ASN CA C 13 51.251 0.052 . 1 . . 3498 . . 133 ASN CA . 50780 1 424 . 1 . 1 133 133 ASN CB C 13 36.410 . . 1 . . 3519 . . 133 ASN CB . 50780 1 425 . 1 . 1 133 133 ASN N N 15 111.212 0.023 . 1 . . 118 . . 133 ASN N . 50780 1 426 . 1 . 1 134 134 PHE C C 13 172.611 0.02 . 1 . . 930 . . 134 PHE C . 50780 1 427 . 1 . 1 134 134 PHE CA C 13 61.545 . . 1 . . 3487 . . 134 PHE CA . 50780 1 428 . 1 . 1 135 135 THR H H 1 7.046 0.015 . 1 . . 123 . . 135 THR H . 50780 1 429 . 1 . 1 135 135 THR C C 13 172.896 0.039 . 1 . . 931 . . 135 THR C . 50780 1 430 . 1 . 1 135 135 THR CA C 13 59.562 0.055 . 1 . . 2134 . . 135 THR CA . 50780 1 431 . 1 . 1 135 135 THR CB C 13 72.719 0.041 . 1 . . 2135 . . 135 THR CB . 50780 1 432 . 1 . 1 135 135 THR N N 15 104.593 0.054 . 1 . . 124 . . 135 THR N . 50780 1 433 . 1 . 1 136 136 ILE H H 1 8.081 0.007 . 1 . . 1977 . . 136 ILE H . 50780 1 434 . 1 . 1 136 136 ILE C C 13 175.160 . . 1 . . 2433 . . 136 ILE C . 50780 1 435 . 1 . 1 136 136 ILE CA C 13 59.800 0.118 . 1 . . 2348 . . 136 ILE CA . 50780 1 436 . 1 . 1 136 136 ILE CB C 13 41.303 . . 1 . . 2347 . . 136 ILE CB . 50780 1 437 . 1 . 1 136 136 ILE N N 15 117.553 0.049 . 1 . . 1978 . . 136 ILE N . 50780 1 438 . 1 . 1 137 137 LYS C C 13 176.817 . . 1 . . 730 . . 137 LYS C . 50780 1 439 . 1 . 1 137 137 LYS CA C 13 54.176 . . 1 . . 2557 . . 137 LYS CA . 50780 1 440 . 1 . 1 138 138 GLY H H 1 9.280 0.034 . 1 . . 15 . . 138 GLY H . 50780 1 441 . 1 . 1 138 138 GLY C C 13 173.369 . . 1 . . 3250 . . 138 GLY C . 50780 1 442 . 1 . 1 138 138 GLY CA C 13 43.336 0.072 . 1 . . 2100 . . 138 GLY CA . 50780 1 443 . 1 . 1 138 138 GLY N N 15 113.090 0.123 . 1 . . 16 . . 138 GLY N . 50780 1 444 . 1 . 1 141 141 LEU C C 13 176.502 . . 1 . . 1449 . . 141 LEU C . 50780 1 445 . 1 . 1 141 141 LEU CA C 13 57.624 . . 1 . . 3173 . . 141 LEU CA . 50780 1 446 . 1 . 1 141 141 LEU CB C 13 40.703 . . 1 . . 3299 . . 141 LEU CB . 50780 1 447 . 1 . 1 142 142 ASN H H 1 10.211 0.058 . 1 . . 443 . . 142 ASN H . 50780 1 448 . 1 . 1 142 142 ASN C C 13 174.995 0.032 . 1 . . 1560 . . 142 ASN C . 50780 1 449 . 1 . 1 142 142 ASN CA C 13 54.390 . . 1 . . 3172 . . 142 ASN CA . 50780 1 450 . 1 . 1 142 142 ASN CB C 13 36.969 . . 1 . . 3298 . . 142 ASN CB . 50780 1 451 . 1 . 1 142 142 ASN N N 15 124.064 0.164 . 1 . . 444 . . 142 ASN N . 50780 1 452 . 1 . 1 143 143 GLY H H 1 9.397 0.039 . 1 . . 529 . . 143 GLY H . 50780 1 453 . 1 . 1 143 143 GLY CA C 13 44.810 0.05 . 1 . . 3185 . . 143 GLY CA . 50780 1 454 . 1 . 1 143 143 GLY N N 15 115.288 0.244 . 1 . . 530 . . 143 GLY N . 50780 1 455 . 1 . 1 144 144 SER C C 13 176.162 0.008 . 1 . . 1198 . . 144 SER C . 50780 1 456 . 1 . 1 144 144 SER CA C 13 57.769 0.0 . 1 . . 2041 . . 144 SER CA . 50780 1 457 . 1 . 1 144 144 SER CB C 13 61.389 . . 1 . . 2040 . . 144 SER CB . 50780 1 458 . 1 . 1 145 145 CYS H H 1 8.249 0.018 . 1 . . 277 . . 145 CYS H . 50780 1 459 . 1 . 1 145 145 CYS C C 13 175.134 0.012 . 1 . . 1199 . . 145 CYS C . 50780 1 460 . 1 . 1 145 145 CYS CA C 13 54.124 0.007 . 1 . . 2195 . . 145 CYS CA . 50780 1 461 . 1 . 1 145 145 CYS CB C 13 29.996 0.064 . 1 . . 2194 . . 145 CYS CB . 50780 1 462 . 1 . 1 145 145 CYS N N 15 121.527 0.028 . 1 . . 278 . . 145 CYS N . 50780 1 463 . 1 . 1 148 148 VAL C C 13 176.855 0.001 . 1 . . 1687 . . 148 VAL C . 50780 1 464 . 1 . 1 148 148 VAL CA C 13 63.329 0.061 . 1 . . 1908 . . 148 VAL CA . 50780 1 465 . 1 . 1 148 148 VAL CB C 13 30.786 . . 1 . . 3308 . . 148 VAL CB . 50780 1 466 . 1 . 1 149 149 GLY H H 1 9.291 0.02 . 1 . . 677 . . 149 GLY H . 50780 1 467 . 1 . 1 149 149 GLY CA C 13 44.589 0.063 . 1 . . 2313 . . 149 GLY CA . 50780 1 468 . 1 . 1 149 149 GLY N N 15 113.413 0.024 . 1 . . 678 . . 149 GLY N . 50780 1 469 . 1 . 1 152 152 ILE C C 13 173.932 . . 1 . . 828 . . 152 ILE C . 50780 1 470 . 1 . 1 152 152 ILE CA C 13 59.873 0.154 . 1 . . 827 . . 152 ILE CA . 50780 1 471 . 1 . 1 152 152 ILE CB C 13 37.500 0.151 . 1 . . 829 . . 152 ILE CB . 50780 1 472 . 1 . 1 153 153 ASP H H 1 8.340 0.009 . 1 . . 67 . . 153 ASP H . 50780 1 473 . 1 . 1 153 153 ASP C C 13 175.844 0.093 . 1 . . 830 . . 153 ASP C . 50780 1 474 . 1 . 1 153 153 ASP CA C 13 52.817 0.111 . 1 . . 1791 . . 153 ASP CA . 50780 1 475 . 1 . 1 153 153 ASP CB C 13 41.809 0.112 . 1 . . 2545 . . 153 ASP CB . 50780 1 476 . 1 . 1 153 153 ASP N N 15 128.337 0.043 . 1 . . 68 . . 153 ASP N . 50780 1 477 . 1 . 1 154 154 TYR H H 1 8.812 0.02 . 1 . . 157 . . 154 TYR H . 50780 1 478 . 1 . 1 154 154 TYR C C 13 173.558 0.12 . 1 . . 979 . . 154 TYR C . 50780 1 479 . 1 . 1 154 154 TYR CA C 13 60.876 0.104 . 1 . . 1785 . . 154 TYR CA . 50780 1 480 . 1 . 1 154 154 TYR CB C 13 35.327 0.019 . 1 . . 3244 . . 154 TYR CB . 50780 1 481 . 1 . 1 154 154 TYR N N 15 123.298 0.059 . 1 . . 158 . . 154 TYR N . 50780 1 482 . 1 . 1 155 155 ASP H H 1 8.382 0.01 . 1 . . 135 . . 155 ASP H . 50780 1 483 . 1 . 1 155 155 ASP C C 13 174.666 0.024 . 1 . . 957 . . 155 ASP C . 50780 1 484 . 1 . 1 155 155 ASP CA C 13 53.119 0.079 . 1 . . 1912 . . 155 ASP CA . 50780 1 485 . 1 . 1 155 155 ASP CB C 13 40.421 0.088 . 1 . . 1911 . . 155 ASP CB . 50780 1 486 . 1 . 1 155 155 ASP N N 15 121.261 0.028 . 1 . . 136 . . 155 ASP N . 50780 1 487 . 1 . 1 156 156 CYS H H 1 7.947 0.008 . 1 . . 701 . . 156 CYS H . 50780 1 488 . 1 . 1 156 156 CYS C C 13 173.924 0.008 . 1 . . 1708 . . 156 CYS C . 50780 1 489 . 1 . 1 156 156 CYS CA C 13 56.943 0.065 . 1 . . 1490 . . 156 CYS CA . 50780 1 490 . 1 . 1 156 156 CYS CB C 13 28.426 0.054 . 1 . . 1488 . . 156 CYS CB . 50780 1 491 . 1 . 1 156 156 CYS N N 15 119.475 0.022 . 1 . . 702 . . 156 CYS N . 50780 1 492 . 1 . 1 157 157 VAL H H 1 8.956 0.008 . 1 . . 467 . . 157 VAL H . 50780 1 493 . 1 . 1 157 157 VAL C C 13 174.350 0.019 . 1 . . 1493 . . 157 VAL C . 50780 1 494 . 1 . 1 157 157 VAL CA C 13 61.825 0.044 . 1 . . 1492 . . 157 VAL CA . 50780 1 495 . 1 . 1 157 157 VAL CB C 13 31.285 0.005 . 1 . . 1491 . . 157 VAL CB . 50780 1 496 . 1 . 1 157 157 VAL N N 15 130.201 0.03 . 1 . . 468 . . 157 VAL N . 50780 1 497 . 1 . 1 158 158 SER C C 13 175.619 0.088 . 1 . . 1051 . . 158 SER C . 50780 1 498 . 1 . 1 158 158 SER CA C 13 56.074 0.013 . 1 . . 1806 . . 158 SER CA . 50780 1 499 . 1 . 1 158 158 SER CB C 13 62.236 . . 1 . . 3127 . . 158 SER CB . 50780 1 500 . 1 . 1 159 159 PHE H H 1 9.194 0.036 . 1 . . 199 . . 159 PHE H . 50780 1 501 . 1 . 1 159 159 PHE C C 13 176.270 0.014 . 1 . . 1052 . . 159 PHE C . 50780 1 502 . 1 . 1 159 159 PHE CA C 13 58.958 0.018 . 1 . . 2167 . . 159 PHE CA . 50780 1 503 . 1 . 1 159 159 PHE CB C 13 40.132 0.094 . 1 . . 2166 . . 159 PHE CB . 50780 1 504 . 1 . 1 159 159 PHE N N 15 125.467 0.099 . 1 . . 200 . . 159 PHE N . 50780 1 505 . 1 . 1 162 162 MET C C 13 175.002 . . 1 . . 847 . . 162 MET C . 50780 1 506 . 1 . 1 162 162 MET CA C 13 53.839 0.143 . 1 . . 1778 . . 162 MET CA . 50780 1 507 . 1 . 1 162 162 MET CB C 13 29.154 0.0 . 1 . . 3425 . . 162 MET CB . 50780 1 508 . 1 . 1 163 163 HIS H H 1 9.015 0.007 . 1 . . 75 . . 163 HIS H . 50780 1 509 . 1 . 1 163 163 HIS C C 13 177.054 0.011 . 1 . . 848 . . 163 HIS C . 50780 1 510 . 1 . 1 163 163 HIS CA C 13 53.078 0.098 . 1 . . 2120 . . 163 HIS CA . 50780 1 511 . 1 . 1 163 163 HIS CB C 13 25.852 0.02 . 1 . . 2119 . . 163 HIS CB . 50780 1 512 . 1 . 1 163 163 HIS N N 15 129.062 0.047 . 1 . . 76 . . 163 HIS N . 50780 1 513 . 1 . 1 165 165 MET C C 13 174.163 0.021 . 1 . . 1029 . . 165 MET C . 50780 1 514 . 1 . 1 165 165 MET CA C 13 53.708 . . 1 . . 3148 . . 165 MET CA . 50780 1 515 . 1 . 1 166 166 GLU H H 1 9.074 0.075 . 1 . . 181 . . 166 GLU H . 50780 1 516 . 1 . 1 166 166 GLU CA C 13 58.067 0.158 . 1 . . 2155 . . 166 GLU CA . 50780 1 517 . 1 . 1 166 166 GLU CB C 13 32.295 0.017 . 1 . . 2154 . . 166 GLU CB . 50780 1 518 . 1 . 1 166 166 GLU N N 15 126.833 0.158 . 1 . . 182 . . 166 GLU N . 50780 1 519 . 1 . 1 170 170 GLY C C 13 173.125 . . 1 . . 1246 . . 170 GLY C . 50780 1 520 . 1 . 1 170 170 GLY CA C 13 45.299 . . 1 . . 3159 . . 170 GLY CA . 50780 1 521 . 1 . 1 171 171 VAL H H 1 6.199 0.005 . 1 . . 317 . . 171 VAL H . 50780 1 522 . 1 . 1 171 171 VAL C C 13 174.160 . . 1 . . 3160 . . 171 VAL C . 50780 1 523 . 1 . 1 171 171 VAL CA C 13 58.965 0.107 . 1 . . 2213 . . 171 VAL CA . 50780 1 524 . 1 . 1 171 171 VAL CB C 13 31.660 0.084 . 1 . . 2212 . . 171 VAL CB . 50780 1 525 . 1 . 1 171 171 VAL N N 15 109.259 0.059 . 1 . . 318 . . 171 VAL N . 50780 1 526 . 1 . 1 172 172 HIS C C 13 172.745 0.031 . 1 . . 1244 . . 172 HIS C . 50780 1 527 . 1 . 1 172 172 HIS CA C 13 59.591 . . 1 . . 1838 . . 172 HIS CA . 50780 1 528 . 1 . 1 172 172 HIS CB C 13 34.694 . . 1 . . 3366 . . 172 HIS CB . 50780 1 529 . 1 . 1 173 173 ALA H H 1 8.929 0.026 . 1 . . 315 . . 173 ALA H . 50780 1 530 . 1 . 1 173 173 ALA C C 13 177.586 0.033 . 1 . . 1245 . . 173 ALA C . 50780 1 531 . 1 . 1 173 173 ALA CA C 13 49.751 0.079 . 1 . . 3128 . . 173 ALA CA . 50780 1 532 . 1 . 1 173 173 ALA CB C 13 23.372 0.106 . 1 . . 2211 . . 173 ALA CB . 50780 1 533 . 1 . 1 173 173 ALA N N 15 121.426 0.028 . 1 . . 316 . . 173 ALA N . 50780 1 534 . 1 . 1 174 174 GLY H H 1 9.605 0.068 . 1 . . 477 . . 174 GLY H . 50780 1 535 . 1 . 1 174 174 GLY C C 13 170.930 0.031 . 1 . . 2412 . . 174 GLY C . 50780 1 536 . 1 . 1 174 174 GLY CA C 13 45.486 0.091 . 1 . . 1900 . . 174 GLY CA . 50780 1 537 . 1 . 1 174 174 GLY N N 15 108.472 0.152 . 1 . . 478 . . 174 GLY N . 50780 1 538 . 1 . 1 175 175 THR H H 1 7.662 0.039 . 1 . . 617 . . 175 THR H . 50780 1 539 . 1 . 1 175 175 THR C C 13 174.757 0.057 . 1 . . 1632 . . 175 THR C . 50780 1 540 . 1 . 1 175 175 THR CA C 13 58.229 0.112 . 1 . . 1850 . . 175 THR CA . 50780 1 541 . 1 . 1 175 175 THR CB C 13 72.708 0.073 . 1 . . 2300 . . 175 THR CB . 50780 1 542 . 1 . 1 175 175 THR N N 15 105.630 0.069 . 1 . . 618 . . 175 THR N . 50780 1 543 . 1 . 1 176 176 ASP H H 1 7.280 0.018 . 1 . . 357 . . 176 ASP H . 50780 1 544 . 1 . 1 176 176 ASP C C 13 178.331 0.015 . 1 . . 1312 . . 176 ASP C . 50780 1 545 . 1 . 1 176 176 ASP CA C 13 52.861 0.083 . 1 . . 1794 . . 176 ASP CA . 50780 1 546 . 1 . 1 176 176 ASP CB C 13 39.857 0.098 . 1 . . 1003 . . 176 ASP CB . 50780 1 547 . 1 . 1 176 176 ASP N N 15 117.219 0.031 . 1 . . 358 . . 176 ASP N . 50780 1 548 . 1 . 1 177 177 LEU H H 1 9.173 0.013 . 1 . . 171 . . 177 LEU H . 50780 1 549 . 1 . 1 177 177 LEU C C 13 176.324 0.057 . 1 . . 1006 . . 177 LEU C . 50780 1 550 . 1 . 1 177 177 LEU CA C 13 52.508 0.059 . 1 . . 2151 . . 177 LEU CA . 50780 1 551 . 1 . 1 177 177 LEU CB C 13 35.041 0.138 . 1 . . 1005 . . 177 LEU CB . 50780 1 552 . 1 . 1 177 177 LEU N N 15 124.817 0.033 . 1 . . 172 . . 177 LEU N . 50780 1 553 . 1 . 1 178 178 GLU H H 1 7.325 0.021 . 1 . . 517 . . 178 GLU H . 50780 1 554 . 1 . 1 178 178 GLU C C 13 176.183 0.062 . 1 . . 2415 . . 178 GLU C . 50780 1 555 . 1 . 1 178 178 GLU CA C 13 55.482 0.054 . 1 . . 2280 . . 178 GLU CA . 50780 1 556 . 1 . 1 178 178 GLU CB C 13 28.935 0.069 . 1 . . 1751 . . 178 GLU CB . 50780 1 557 . 1 . 1 178 178 GLU N N 15 114.249 0.073 . 1 . . 518 . . 178 GLU N . 50780 1 558 . 1 . 1 179 179 GLY H H 1 7.420 0.017 . 1 . . 451 . . 179 GLY H . 50780 1 559 . 1 . 1 179 179 GLY C C 13 173.634 0.011 . 1 . . 1460 . . 179 GLY C . 50780 1 560 . 1 . 1 179 179 GLY CA C 13 45.494 0.107 . 1 . . 1209 . . 179 GLY CA . 50780 1 561 . 1 . 1 179 179 GLY N N 15 104.112 0.081 . 1 . . 452 . . 179 GLY N . 50780 1 562 . 1 . 1 180 180 ASN H H 1 8.370 0.019 . 1 . . 289 . . 180 ASN H . 50780 1 563 . 1 . 1 180 180 ASN C C 13 176.512 0.006 . 1 . . 1212 . . 180 ASN C . 50780 1 564 . 1 . 1 180 180 ASN CA C 13 51.841 0.069 . 1 . . 1211 . . 180 ASN CA . 50780 1 565 . 1 . 1 180 180 ASN CB C 13 38.438 0.036 . 1 . . 1792 . . 180 ASN CB . 50780 1 566 . 1 . 1 180 180 ASN N N 15 120.121 0.14 . 1 . . 290 . . 180 ASN N . 50780 1 567 . 1 . 1 181 181 PHE H H 1 9.657 0.023 . 1 . . 161 . . 181 PHE H . 50780 1 568 . 1 . 1 181 181 PHE C C 13 178.774 0.017 . 1 . . 987 . . 181 PHE C . 50780 1 569 . 1 . 1 181 181 PHE CA C 13 60.725 0.096 . 1 . . 1909 . . 181 PHE CA . 50780 1 570 . 1 . 1 181 181 PHE CB C 13 37.706 0.082 . 1 . . 2147 . . 181 PHE CB . 50780 1 571 . 1 . 1 181 181 PHE N N 15 127.052 0.024 . 1 . . 162 . . 181 PHE N . 50780 1 572 . 1 . 1 182 182 TYR H H 1 8.747 0.044 . 1 . . 693 . . 182 TYR H . 50780 1 573 . 1 . 1 182 182 TYR C C 13 175.388 0.022 . 1 . . 1698 . . 182 TYR C . 50780 1 574 . 1 . 1 182 182 TYR CA C 13 59.579 0.067 . 1 . . 1747 . . 182 TYR CA . 50780 1 575 . 1 . 1 182 182 TYR CB C 13 37.273 0.094 . 1 . . 2316 . . 182 TYR CB . 50780 1 576 . 1 . 1 182 182 TYR N N 15 123.172 0.039 . 1 . . 694 . . 182 TYR N . 50780 1 577 . 1 . 1 183 183 GLY H H 1 7.995 0.015 . 1 . . 221 . . 183 GLY H . 50780 1 578 . 1 . 1 183 183 GLY C C 13 172.478 0.026 . 1 . . 1096 . . 183 GLY C . 50780 1 579 . 1 . 1 183 183 GLY CA C 13 44.181 0.042 . 1 . . 2173 . . 183 GLY CA . 50780 1 580 . 1 . 1 183 183 GLY N N 15 111.216 0.018 . 1 . . 222 . . 183 GLY N . 50780 1 581 . 1 . 1 184 184 PRO C C 13 175.231 0.047 . 1 . . 1039 . . 184 PRO C . 50780 1 582 . 1 . 1 184 184 PRO CA C 13 62.415 0.097 . 1 . . 1802 . . 184 PRO CA . 50780 1 583 . 1 . 1 184 184 PRO CB C 13 28.737 0.155 . 1 . . 1801 . . 184 PRO CB . 50780 1 584 . 1 . 1 185 185 PHE H H 1 6.588 0.02 . 1 . . 189 . . 185 PHE H . 50780 1 585 . 1 . 1 185 185 PHE C C 13 172.893 0.019 . 1 . . 1040 . . 185 PHE C . 50780 1 586 . 1 . 1 185 185 PHE CA C 13 56.165 0.095 . 1 . . 2161 . . 185 PHE CA . 50780 1 587 . 1 . 1 185 185 PHE CB C 13 40.265 0.057 . 1 . . 2160 . . 185 PHE CB . 50780 1 588 . 1 . 1 185 185 PHE N N 15 120.978 0.04 . 1 . . 190 . . 185 PHE N . 50780 1 589 . 1 . 1 186 186 VAL H H 1 8.417 0.037 . 1 . . 635 . . 186 VAL H . 50780 1 590 . 1 . 1 186 186 VAL C C 13 174.983 . . 1 . . 2416 . . 186 VAL C . 50780 1 591 . 1 . 1 186 186 VAL CA C 13 58.512 0.031 . 1 . . 2306 . . 186 VAL CA . 50780 1 592 . 1 . 1 186 186 VAL CB C 13 34.499 0.014 . 1 . . 2305 . . 186 VAL CB . 50780 1 593 . 1 . 1 186 186 VAL N N 15 111.364 0.015 . 1 . . 636 . . 186 VAL N . 50780 1 594 . 1 . 1 187 187 ASP C C 13 176.797 0.07 . 1 . . 1221 . . 187 ASP C . 50780 1 595 . 1 . 1 187 187 ASP CA C 13 54.180 0.014 . 1 . . 3157 . . 187 ASP CA . 50780 1 596 . 1 . 1 187 187 ASP CB C 13 40.629 0.077 . 1 . . 3158 . . 187 ASP CB . 50780 1 597 . 1 . 1 188 188 ARG H H 1 8.098 0.012 . 1 . . 299 . . 188 ARG H . 50780 1 598 . 1 . 1 188 188 ARG C C 13 178.414 . . 1 . . 1222 . . 188 ARG C . 50780 1 599 . 1 . 1 188 188 ARG CA C 13 58.345 0.039 . 1 . . 2205 . . 188 ARG CA . 50780 1 600 . 1 . 1 188 188 ARG CB C 13 28.707 0.013 . 1 . . 2204 . . 188 ARG CB . 50780 1 601 . 1 . 1 188 188 ARG N N 15 120.162 0.099 . 1 . . 300 . . 188 ARG N . 50780 1 602 . 1 . 1 189 189 GLN C C 13 174.301 . . 1 . . 1088 . . 189 GLN C . 50780 1 603 . 1 . 1 189 189 GLN CA C 13 55.089 . . 1 . . 1808 . . 189 GLN CA . 50780 1 604 . 1 . 1 190 190 THR H H 1 7.664 0.048 . 1 . . 217 . . 190 THR H . 50780 1 605 . 1 . 1 190 190 THR C C 13 173.490 . . 1 . . 1089 . . 190 THR C . 50780 1 606 . 1 . 1 190 190 THR CA C 13 59.502 0.092 . 1 . . 2172 . . 190 THR CA . 50780 1 607 . 1 . 1 190 190 THR CB C 13 69.567 0.016 . 1 . . 2171 . . 190 THR CB . 50780 1 608 . 1 . 1 190 190 THR N N 15 117.668 0.037 . 1 . . 218 . . 190 THR N . 50780 1 609 . 1 . 1 191 191 ALA C C 13 176.871 . . 1 . . 1179 . . 191 ALA C . 50780 1 610 . 1 . 1 191 191 ALA CA C 13 52.801 0.103 . 1 . . 1748 . . 191 ALA CA . 50780 1 611 . 1 . 1 191 191 ALA CB C 13 16.950 . . 1 . . 1749 . . 191 ALA CB . 50780 1 612 . 1 . 1 192 192 GLN H H 1 7.827 0.009 . 1 . . 263 . . 192 GLN H . 50780 1 613 . 1 . 1 192 192 GLN C C 13 173.880 0.044 . 1 . . 1180 . . 192 GLN C . 50780 1 614 . 1 . 1 192 192 GLN CA C 13 54.891 0.083 . 1 . . 1609 . . 192 GLN CA . 50780 1 615 . 1 . 1 192 192 GLN CB C 13 30.943 0.107 . 1 . . 2186 . . 192 GLN CB . 50780 1 616 . 1 . 1 192 192 GLN N N 15 122.639 0.01 . 1 . . 264 . . 192 GLN N . 50780 1 617 . 1 . 1 193 193 ALA H H 1 8.396 0.012 . 1 . . 601 . . 193 ALA H . 50780 1 618 . 1 . 1 193 193 ALA C C 13 176.455 0.014 . 1 . . 1411 . . 193 ALA C . 50780 1 619 . 1 . 1 193 193 ALA CA C 13 51.098 0.079 . 1 . . 1611 . . 193 ALA CA . 50780 1 620 . 1 . 1 193 193 ALA CB C 13 20.403 0.058 . 1 . . 1610 . . 193 ALA CB . 50780 1 621 . 1 . 1 193 193 ALA N N 15 123.838 0.004 . 1 . . 602 . . 193 ALA N . 50780 1 622 . 1 . 1 194 194 ALA H H 1 8.559 0.023 . 1 . . 419 . . 194 ALA H . 50780 1 623 . 1 . 1 194 194 ALA C C 13 178.398 0.051 . 1 . . 1414 . . 194 ALA C . 50780 1 624 . 1 . 1 194 194 ALA CA C 13 50.990 0.131 . 1 . . 2253 . . 194 ALA CA . 50780 1 625 . 1 . 1 194 194 ALA CB C 13 20.254 0.035 . 1 . . 2254 . . 194 ALA CB . 50780 1 626 . 1 . 1 194 194 ALA N N 15 124.318 0.067 . 1 . . 420 . . 194 ALA N . 50780 1 627 . 1 . 1 195 195 GLY H H 1 9.235 0.04 . 1 . . 115 . . 195 GLY H . 50780 1 628 . 1 . 1 195 195 GLY C C 13 173.876 0.047 . 1 . . 922 . . 195 GLY C . 50780 1 629 . 1 . 1 195 195 GLY CA C 13 43.576 0.098 . 1 . . 1351 . . 195 GLY CA . 50780 1 630 . 1 . 1 195 195 GLY N N 15 108.285 0.121 . 1 . . 116 . . 195 GLY N . 50780 1 631 . 1 . 1 196 196 THR H H 1 8.344 0.009 . 1 . . 385 . . 196 THR H . 50780 1 632 . 1 . 1 196 196 THR C C 13 174.215 0.002 . 1 . . 3125 . . 196 THR C . 50780 1 633 . 1 . 1 196 196 THR CA C 13 63.718 0.088 . 1 . . 777 . . 196 THR CA . 50780 1 634 . 1 . 1 196 196 THR CB C 13 68.834 0.05 . 1 . . 776 . . 196 THR CB . 50780 1 635 . 1 . 1 196 196 THR N N 15 116.991 0.067 . 1 . . 386 . . 196 THR N . 50780 1 636 . 1 . 1 197 197 ASP H H 1 8.766 0.005 . 1 . . 41 . . 197 ASP H . 50780 1 637 . 1 . 1 197 197 ASP C C 13 175.594 0.015 . 1 . . 779 . . 197 ASP C . 50780 1 638 . 1 . 1 197 197 ASP CA C 13 52.870 0.084 . 1 . . 1484 . . 197 ASP CA . 50780 1 639 . 1 . 1 197 197 ASP CB C 13 41.635 0.048 . 1 . . 1482 . . 197 ASP CB . 50780 1 640 . 1 . 1 197 197 ASP N N 15 128.447 0.035 . 1 . . 42 . . 197 ASP N . 50780 1 641 . 1 . 1 198 198 THR H H 1 7.554 0.008 . 1 . . 463 . . 198 THR H . 50780 1 642 . 1 . 1 198 198 THR C C 13 173.039 0.021 . 1 . . 1485 . . 198 THR C . 50780 1 643 . 1 . 1 198 198 THR CA C 13 59.849 0.042 . 1 . . 1858 . . 198 THR CA . 50780 1 644 . 1 . 1 198 198 THR CB C 13 70.897 0.05 . 1 . . 1943 . . 198 THR CB . 50780 1 645 . 1 . 1 198 198 THR N N 15 114.734 0.063 . 1 . . 464 . . 198 THR N . 50780 1 646 . 1 . 1 199 199 THR H H 1 7.987 0.006 . 1 . . 397 . . 199 THR H . 50780 1 647 . 1 . 1 199 199 THR C C 13 174.443 0.013 . 1 . . 1379 . . 199 THR C . 50780 1 648 . 1 . 1 199 199 THR CA C 13 62.507 0.099 . 1 . . 2242 . . 199 THR CA . 50780 1 649 . 1 . 1 199 199 THR CB C 13 68.440 0.037 . 1 . . 3143 . . 199 THR CB . 50780 1 650 . 1 . 1 199 199 THR N N 15 116.947 0.027 . 1 . . 398 . . 199 THR N . 50780 1 651 . 1 . 1 200 200 ILE H H 1 9.818 0.014 . 1 . . 93 . . 200 ILE H . 50780 1 652 . 1 . 1 200 200 ILE C C 13 176.096 0.02 . 1 . . 872 . . 200 ILE C . 50780 1 653 . 1 . 1 200 200 ILE CA C 13 60.768 0.054 . 1 . . 2127 . . 200 ILE CA . 50780 1 654 . 1 . 1 200 200 ILE CB C 13 35.679 0.058 . 1 . . 2126 . . 200 ILE CB . 50780 1 655 . 1 . 1 200 200 ILE N N 15 128.810 0.028 . 1 . . 94 . . 200 ILE N . 50780 1 656 . 1 . 1 201 201 THR H H 1 7.831 0.003 . 1 . . 65 . . 201 THR H . 50780 1 657 . 1 . 1 201 201 THR CA C 13 60.777 0.084 . 1 . . 2117 . . 201 THR CA . 50780 1 658 . 1 . 1 201 201 THR CB C 13 66.250 0.004 . 1 . . 2116 . . 201 THR CB . 50780 1 659 . 1 . 1 201 201 THR N N 15 129.270 0.017 . 1 . . 66 . . 201 THR N . 50780 1 660 . 1 . 1 202 202 VAL H H 1 8.814 0.006 . 1 . . 499 . . 202 VAL H . 50780 1 661 . 1 . 1 202 202 VAL C C 13 174.391 . . 1 . . 1538 . . 202 VAL C . 50780 1 662 . 1 . 1 202 202 VAL CA C 13 64.730 0.057 . 1 . . 2275 . . 202 VAL CA . 50780 1 663 . 1 . 1 202 202 VAL CB C 13 29.883 0.075 . 1 . . 2276 . . 202 VAL CB . 50780 1 664 . 1 . 1 202 202 VAL N N 15 119.865 0.023 . 1 . . 500 . . 202 VAL N . 50780 1 665 . 1 . 1 207 207 TRP HE1 H 1 10.426 0.005 . 1 . . 411 . . 207 TRP HE1 . 50780 1 666 . 1 . 1 207 207 TRP NE1 N 15 130.206 0.028 . 1 . . 412 . . 207 TRP NE1 . 50780 1 667 . 1 . 1 213 213 ILE C C 13 177.329 . . 1 . . 725 . . 213 ILE C . 50780 1 668 . 1 . 1 213 213 ILE CA C 13 65.020 0.085 . 1 . . 727 . . 213 ILE CA . 50780 1 669 . 1 . 1 213 213 ILE CB C 13 37.153 0.033 . 1 . . 726 . . 213 ILE CB . 50780 1 670 . 1 . 1 214 214 ASN H H 1 7.609 0.086 . 1 . . 13 . . 214 ASN H . 50780 1 671 . 1 . 1 214 214 ASN C C 13 174.646 0.11 . 1 . . 728 . . 214 ASN C . 50780 1 672 . 1 . 1 214 214 ASN CA C 13 54.494 0.122 . 1 . . 729 . . 214 ASN CA . 50780 1 673 . 1 . 1 214 214 ASN CB C 13 39.824 0.058 . 1 . . 1594 . . 214 ASN CB . 50780 1 674 . 1 . 1 214 214 ASN N N 15 116.813 0.019 . 1 . . 14 . . 214 ASN N . 50780 1 675 . 1 . 1 215 215 GLY H H 1 7.808 0.02 . 1 . . 589 . . 215 GLY H . 50780 1 676 . 1 . 1 215 215 GLY C C 13 173.471 0.041 . 1 . . 1597 . . 215 GLY C . 50780 1 677 . 1 . 1 215 215 GLY CA C 13 45.614 0.106 . 1 . . 849 . . 215 GLY CA . 50780 1 678 . 1 . 1 215 215 GLY N N 15 107.370 0.149 . 1 . . 590 . . 215 GLY N . 50780 1 679 . 1 . 1 216 216 ASP H H 1 8.496 0.016 . 1 . . 77 . . 216 ASP H . 50780 1 680 . 1 . 1 216 216 ASP C C 13 173.752 0.019 . 1 . . 851 . . 216 ASP C . 50780 1 681 . 1 . 1 216 216 ASP CA C 13 53.469 0.057 . 1 . . 1621 . . 216 ASP CA . 50780 1 682 . 1 . 1 216 216 ASP CB C 13 40.913 0.069 . 1 . . 1619 . . 216 ASP CB . 50780 1 683 . 1 . 1 216 216 ASP N N 15 126.110 0.09 . 1 . . 78 . . 216 ASP N . 50780 1 684 . 1 . 1 217 217 ARG H H 1 7.901 0.008 . 1 . . 605 . . 217 ARG H . 50780 1 685 . 1 . 1 217 217 ARG C C 13 177.989 0.013 . 1 . . 1622 . . 217 ARG C . 50780 1 686 . 1 . 1 217 217 ARG CA C 13 54.345 0.054 . 1 . . 1692 . . 217 ARG CA . 50780 1 687 . 1 . 1 217 217 ARG CB C 13 31.369 0.056 . 1 . . 1693 . . 217 ARG CB . 50780 1 688 . 1 . 1 217 217 ARG N N 15 115.451 0.007 . 1 . . 606 . . 217 ARG N . 50780 1 689 . 1 . 1 218 218 TRP H H 1 7.399 0.015 . 1 . . 691 . . 218 TRP H . 50780 1 690 . 1 . 1 218 218 TRP HE1 H 1 10.142 0.012 . 1 . . 61 . . 218 TRP HE1 . 50780 1 691 . 1 . 1 218 218 TRP C C 13 175.532 . . 1 . . 1695 . . 218 TRP C . 50780 1 692 . 1 . 1 218 218 TRP CA C 13 58.308 0.066 . 1 . . 1696 . . 218 TRP CA . 50780 1 693 . 1 . 1 218 218 TRP CB C 13 27.980 0.091 . 1 . . 1694 . . 218 TRP CB . 50780 1 694 . 1 . 1 218 218 TRP N N 15 120.118 0.002 . 1 . . 692 . . 218 TRP N . 50780 1 695 . 1 . 1 218 218 TRP NE1 N 15 129.772 0.05 . 1 . . 62 . . 218 TRP NE1 . 50780 1 696 . 1 . 1 219 219 PHE C C 13 175.293 . . 1 . . 1358 . . 219 PHE C . 50780 1 697 . 1 . 1 219 219 PHE CA C 13 54.833 0.114 . 1 . . 1357 . . 219 PHE CA . 50780 1 698 . 1 . 1 219 219 PHE CB C 13 36.603 0.021 . 1 . . 1356 . . 219 PHE CB . 50780 1 699 . 1 . 1 220 220 LEU H H 1 6.478 0.009 . 1 . . 389 . . 220 LEU H . 50780 1 700 . 1 . 1 220 220 LEU C C 13 176.124 0.009 . 1 . . 1360 . . 220 LEU C . 50780 1 701 . 1 . 1 220 220 LEU CA C 13 54.766 0.046 . 1 . . 3507 . . 220 LEU CA . 50780 1 702 . 1 . 1 220 220 LEU CB C 13 40.115 0.054 . 1 . . 1359 . . 220 LEU CB . 50780 1 703 . 1 . 1 220 220 LEU N N 15 124.590 0.01 . 1 . . 390 . . 220 LEU N . 50780 1 704 . 1 . 1 221 221 ASN H H 1 8.315 0.014 . 1 . . 415 . . 221 ASN H . 50780 1 705 . 1 . 1 221 221 ASN C C 13 174.738 0.013 . 1 . . 1404 . . 221 ASN C . 50780 1 706 . 1 . 1 221 221 ASN CA C 13 51.814 0.1 . 1 . . 2252 . . 221 ASN CA . 50780 1 707 . 1 . 1 221 221 ASN CB C 13 40.020 0.022 . 1 . . 2251 . . 221 ASN CB . 50780 1 708 . 1 . 1 221 221 ASN N N 15 122.131 0.024 . 1 . . 416 . . 221 ASN N . 50780 1 709 . 1 . 1 222 222 ARG C C 13 176.042 0.033 . 1 . . 1055 . . 222 ARG C . 50780 1 710 . 1 . 1 222 222 ARG CA C 13 54.832 0.063 . 1 . . 1054 . . 222 ARG CA . 50780 1 711 . 1 . 1 222 222 ARG CB C 13 28.328 0.008 . 1 . . 1056 . . 222 ARG CB . 50780 1 712 . 1 . 1 223 223 PHE H H 1 7.774 0.005 . 1 . . 203 . . 223 PHE H . 50780 1 713 . 1 . 1 223 223 PHE C C 13 174.148 0.007 . 1 . . 1057 . . 223 PHE C . 50780 1 714 . 1 . 1 223 223 PHE CA C 13 55.916 0.06 . 1 . . 1477 . . 223 PHE CA . 50780 1 715 . 1 . 1 223 223 PHE CB C 13 38.985 0.032 . 1 . . 1478 . . 223 PHE CB . 50780 1 716 . 1 . 1 223 223 PHE N N 15 121.072 0.006 . 1 . . 204 . . 223 PHE N . 50780 1 717 . 1 . 1 224 224 THR H H 1 8.062 0.004 . 1 . . 459 . . 224 THR H . 50780 1 718 . 1 . 1 224 224 THR C C 13 176.163 0.01 . 1 . . 1480 . . 224 THR C . 50780 1 719 . 1 . 1 224 224 THR CA C 13 61.093 0.137 . 1 . . 1945 . . 224 THR CA . 50780 1 720 . 1 . 1 224 224 THR CB C 13 70.254 0.017 . 1 . . 1944 . . 224 THR CB . 50780 1 721 . 1 . 1 224 224 THR N N 15 112.982 0.02 . 1 . . 460 . . 224 THR N . 50780 1 722 . 1 . 1 225 225 THR H H 1 7.801 0.019 . 1 . . 83 . . 225 THR H . 50780 1 723 . 1 . 1 225 225 THR C C 13 172.354 0.034 . 1 . . 859 . . 225 THR C . 50780 1 724 . 1 . 1 225 225 THR CA C 13 59.128 0.053 . 1 . . 708 . . 225 THR CA . 50780 1 725 . 1 . 1 225 225 THR CB C 13 69.560 0.093 . 1 . . 710 . . 225 THR CB . 50780 1 726 . 1 . 1 225 225 THR N N 15 117.426 0.018 . 1 . . 84 . . 225 THR N . 50780 1 727 . 1 . 1 226 226 THR H H 1 8.468 0.003 . 1 . . 3 . . 226 THR H . 50780 1 728 . 1 . 1 226 226 THR C C 13 175.570 0.006 . 1 . . 711 . . 226 THR C . 50780 1 729 . 1 . 1 226 226 THR CA C 13 59.558 0.074 . 1 . . 1156 . . 226 THR CA . 50780 1 730 . 1 . 1 226 226 THR CB C 13 71.650 0.051 . 1 . . 1157 . . 226 THR CB . 50780 1 731 . 1 . 1 226 226 THR N N 15 111.456 0.018 . 1 . . 4 . . 226 THR N . 50780 1 732 . 1 . 1 227 227 LEU H H 1 9.195 0.006 . 1 . . 253 . . 227 LEU H . 50780 1 733 . 1 . 1 227 227 LEU C C 13 178.588 0.052 . 1 . . 1159 . . 227 LEU C . 50780 1 734 . 1 . 1 227 227 LEU CA C 13 58.471 0.075 . 1 . . 1717 . . 227 LEU CA . 50780 1 735 . 1 . 1 227 227 LEU CB C 13 40.679 0.074 . 1 . . 1158 . . 227 LEU CB . 50780 1 736 . 1 . 1 227 227 LEU N N 15 124.119 0.014 . 1 . . 254 . . 227 LEU N . 50780 1 737 . 1 . 1 228 228 ASN H H 1 8.539 0.016 . 1 . . 301 . . 228 ASN H . 50780 1 738 . 1 . 1 228 228 ASN C C 13 177.877 0.022 . 1 . . 1225 . . 228 ASN C . 50780 1 739 . 1 . 1 228 228 ASN CA C 13 56.208 0.077 . 1 . . 1332 . . 228 ASN CA . 50780 1 740 . 1 . 1 228 228 ASN CB C 13 37.875 0.102 . 1 . . 2206 . . 228 ASN CB . 50780 1 741 . 1 . 1 228 228 ASN N N 15 115.390 0.056 . 1 . . 302 . . 228 ASN N . 50780 1 742 . 1 . 1 229 229 ASP H H 1 7.828 0.004 . 1 . . 373 . . 229 ASP H . 50780 1 743 . 1 . 1 229 229 ASP C C 13 179.061 0.016 . 1 . . 1335 . . 229 ASP C . 50780 1 744 . 1 . 1 229 229 ASP CA C 13 57.058 0.08 . 1 . . 1336 . . 229 ASP CA . 50780 1 745 . 1 . 1 229 229 ASP CB C 13 40.073 0.07 . 1 . . 1334 . . 229 ASP CB . 50780 1 746 . 1 . 1 229 229 ASP N N 15 119.068 0.014 . 1 . . 374 . . 229 ASP N . 50780 1 747 . 1 . 1 230 230 PHE H H 1 8.506 0.009 . 1 . . 437 . . 230 PHE H . 50780 1 748 . 1 . 1 230 230 PHE C C 13 176.709 0.013 . 1 . . 1444 . . 230 PHE C . 50780 1 749 . 1 . 1 230 230 PHE CA C 13 62.135 0.052 . 1 . . 1317 . . 230 PHE CA . 50780 1 750 . 1 . 1 230 230 PHE CB C 13 38.181 0.076 . 1 . . 1316 . . 230 PHE CB . 50780 1 751 . 1 . 1 230 230 PHE N N 15 120.365 0.029 . 1 . . 438 . . 230 PHE N . 50780 1 752 . 1 . 1 231 231 ASN H H 1 8.674 0.023 . 1 . . 363 . . 231 ASN H . 50780 1 753 . 1 . 1 231 231 ASN C C 13 177.851 0.022 . 1 . . 1319 . . 231 ASN C . 50780 1 754 . 1 . 1 231 231 ASN CA C 13 55.238 0.092 . 1 . . 1892 . . 231 ASN CA . 50780 1 755 . 1 . 1 231 231 ASN CB C 13 37.077 0.108 . 1 . . 1318 . . 231 ASN CB . 50780 1 756 . 1 . 1 231 231 ASN N N 15 118.872 0.066 . 1 . . 364 . . 231 ASN N . 50780 1 757 . 1 . 1 232 232 LEU H H 1 7.504 0.018 . 1 . . 561 . . 232 LEU H . 50780 1 758 . 1 . 1 232 232 LEU C C 13 179.700 0.048 . 1 . . 1586 . . 232 LEU C . 50780 1 759 . 1 . 1 232 232 LEU CA C 13 57.792 0.067 . 1 . . 1844 . . 232 LEU CA . 50780 1 760 . 1 . 1 232 232 LEU CB C 13 41.122 0.059 . 1 . . 1845 . . 232 LEU CB . 50780 1 761 . 1 . 1 232 232 LEU N N 15 120.236 0.043 . 1 . . 562 . . 232 LEU N . 50780 1 762 . 1 . 1 233 233 VAL H H 1 6.959 0.005 . 1 . . 341 . . 233 VAL H . 50780 1 763 . 1 . 1 233 233 VAL C C 13 177.506 0.017 . 1 . . 1278 . . 233 VAL C . 50780 1 764 . 1 . 1 233 233 VAL CA C 13 65.211 0.082 . 1 . . 2227 . . 233 VAL CA . 50780 1 765 . 1 . 1 233 233 VAL CB C 13 30.757 0.078 . 1 . . 2226 . . 233 VAL CB . 50780 1 766 . 1 . 1 233 233 VAL N N 15 119.282 0.182 . 1 . . 342 . . 233 VAL N . 50780 1 767 . 1 . 1 234 234 ALA H H 1 8.377 0.017 . 1 . . 643 . . 234 ALA H . 50780 1 768 . 1 . 1 234 234 ALA C C 13 180.333 0.015 . 1 . . 2417 . . 234 ALA C . 50780 1 769 . 1 . 1 234 234 ALA CA C 13 55.339 0.046 . 1 . . 1665 . . 234 ALA CA . 50780 1 770 . 1 . 1 234 234 ALA CB C 13 16.185 0.07 . 1 . . 1878 . . 234 ALA CB . 50780 1 771 . 1 . 1 234 234 ALA N N 15 122.034 0.084 . 1 . . 644 . . 234 ALA N . 50780 1 772 . 1 . 1 235 235 MET H H 1 7.917 0.008 . 1 . . 479 . . 235 MET H . 50780 1 773 . 1 . 1 235 235 MET C C 13 179.476 0.02 . 1 . . 2413 . . 235 MET C . 50780 1 774 . 1 . 1 235 235 MET CA C 13 58.514 0.05 . 1 . . 2006 . . 235 MET CA . 50780 1 775 . 1 . 1 235 235 MET CB C 13 32.131 0.059 . 1 . . 2007 . . 235 MET CB . 50780 1 776 . 1 . 1 235 235 MET N N 15 114.497 0.024 . 1 . . 480 . . 235 MET N . 50780 1 777 . 1 . 1 236 236 LYS H H 1 7.379 0.002 . 1 . . 2004 . . 236 LYS H . 50780 1 778 . 1 . 1 236 236 LYS C C 13 177.165 0.011 . 1 . . 2437 . . 236 LYS C . 50780 1 779 . 1 . 1 236 236 LYS CA C 13 58.003 0.066 . 1 . . 2357 . . 236 LYS CA . 50780 1 780 . 1 . 1 236 236 LYS CB C 13 31.002 0.038 . 1 . . 1253 . . 236 LYS CB . 50780 1 781 . 1 . 1 236 236 LYS N N 15 120.293 0.063 . 1 . . 2003 . . 236 LYS N . 50780 1 782 . 1 . 1 237 237 TYR H H 1 7.418 0.017 . 1 . . 321 . . 237 TYR H . 50780 1 783 . 1 . 1 237 237 TYR C C 13 174.850 0.051 . 1 . . 2010 . . 237 TYR C . 50780 1 784 . 1 . 1 237 237 TYR CA C 13 57.941 0.081 . 1 . . 2011 . . 237 TYR CA . 50780 1 785 . 1 . 1 237 237 TYR CB C 13 38.046 0.024 . 1 . . 2012 . . 237 TYR CB . 50780 1 786 . 1 . 1 237 237 TYR N N 15 116.442 0.119 . 1 . . 322 . . 237 TYR N . 50780 1 787 . 1 . 1 238 238 ASN H H 1 7.900 0.009 . 1 . . 2009 . . 238 ASN H . 50780 1 788 . 1 . 1 238 238 ASN C C 13 173.534 . . 1 . . 2438 . . 238 ASN C . 50780 1 789 . 1 . 1 238 238 ASN CA C 13 54.620 0.143 . 1 . . 2359 . . 238 ASN CA . 50780 1 790 . 1 . 1 238 238 ASN CB C 13 36.269 0.011 . 1 . . 2358 . . 238 ASN CB . 50780 1 791 . 1 . 1 238 238 ASN N N 15 116.034 0.121 . 1 . . 2008 . . 238 ASN N . 50780 1 792 . 1 . 1 239 239 TYR H H 1 8.244 0.003 . 1 . . 2014 . . 239 TYR H . 50780 1 793 . 1 . 1 239 239 TYR C C 13 175.936 0.0 . 1 . . 2439 . . 239 TYR C . 50780 1 794 . 1 . 1 239 239 TYR CA C 13 57.367 0.15 . 1 . . 2360 . . 239 TYR CA . 50780 1 795 . 1 . 1 239 239 TYR CB C 13 36.762 0.074 . 1 . . 2361 . . 239 TYR CB . 50780 1 796 . 1 . 1 239 239 TYR N N 15 120.977 0.106 . 1 . . 2013 . . 239 TYR N . 50780 1 797 . 1 . 1 241 241 PRO C C 13 176.006 . . 1 . . 928 . . 241 PRO C . 50780 1 798 . 1 . 1 241 241 PRO CA C 13 62.769 0.02 . 1 . . 927 . . 241 PRO CA . 50780 1 799 . 1 . 1 241 241 PRO CB C 13 30.948 0.01 . 1 . . 926 . . 241 PRO CB . 50780 1 800 . 1 . 1 242 242 LEU H H 1 9.552 0.005 . 1 . . 121 . . 242 LEU H . 50780 1 801 . 1 . 1 242 242 LEU C C 13 178.207 0.039 . 1 . . 929 . . 242 LEU C . 50780 1 802 . 1 . 1 242 242 LEU CA C 13 53.130 0.088 . 1 . . 1073 . . 242 LEU CA . 50780 1 803 . 1 . 1 242 242 LEU CB C 13 44.212 0.067 . 1 . . 1072 . . 242 LEU CB . 50780 1 804 . 1 . 1 242 242 LEU N N 15 125.144 0.016 . 1 . . 122 . . 242 LEU N . 50780 1 805 . 1 . 1 243 243 THR H H 1 10.118 0.004 . 1 . . 211 . . 243 THR H . 50780 1 806 . 1 . 1 243 243 THR C C 13 175.756 0.006 . 1 . . 1075 . . 243 THR C . 50780 1 807 . 1 . 1 243 243 THR CA C 13 59.279 0.089 . 1 . . 1076 . . 243 THR CA . 50780 1 808 . 1 . 1 243 243 THR CB C 13 71.466 0.067 . 1 . . 2541 . . 243 THR CB . 50780 1 809 . 1 . 1 243 243 THR N N 15 119.415 0.011 . 1 . . 212 . . 243 THR N . 50780 1 810 . 1 . 1 244 244 GLN H H 1 8.927 0.009 . 1 . . 273 . . 244 GLN H . 50780 1 811 . 1 . 1 244 244 GLN C C 13 177.348 0.02 . 1 . . 1195 . . 244 GLN C . 50780 1 812 . 1 . 1 244 244 GLN CA C 13 57.684 0.065 . 1 . . 2191 . . 244 GLN CA . 50780 1 813 . 1 . 1 244 244 GLN CB C 13 27.060 0.126 . 1 . . 1907 . . 244 GLN CB . 50780 1 814 . 1 . 1 244 244 GLN N N 15 119.906 0.02 . 1 . . 274 . . 244 GLN N . 50780 1 815 . 1 . 1 245 245 ASP H H 1 7.783 0.004 . 1 . . 645 . . 245 ASP H . 50780 1 816 . 1 . 1 245 245 ASP C C 13 178.946 0.013 . 1 . . 1667 . . 245 ASP C . 50780 1 817 . 1 . 1 245 245 ASP CA C 13 56.984 0.155 . 1 . . 2310 . . 245 ASP CA . 50780 1 818 . 1 . 1 245 245 ASP CB C 13 39.416 0.045 . 1 . . 732 . . 245 ASP CB . 50780 1 819 . 1 . 1 245 245 ASP N N 15 117.530 0.003 . 1 . . 646 . . 245 ASP N . 50780 1 820 . 1 . 1 246 246 HIS H H 1 7.301 0.008 . 1 . . 17 . . 246 HIS H . 50780 1 821 . 1 . 1 246 246 HIS C C 13 177.310 0.038 . 1 . . 733 . . 246 HIS C . 50780 1 822 . 1 . 1 246 246 HIS CA C 13 58.476 0.05 . 1 . . 1565 . . 246 HIS CA . 50780 1 823 . 1 . 1 246 246 HIS CB C 13 32.040 0.09 . 1 . . 1567 . . 246 HIS CB . 50780 1 824 . 1 . 1 246 246 HIS N N 15 119.590 0.082 . 1 . . 18 . . 246 HIS N . 50780 1 825 . 1 . 1 247 247 VAL H H 1 7.570 0.018 . 1 . . 535 . . 247 VAL H . 50780 1 826 . 1 . 1 247 247 VAL C C 13 179.407 0.028 . 1 . . 1568 . . 247 VAL C . 50780 1 827 . 1 . 1 247 247 VAL CA C 13 66.574 0.056 . 1 . . 1286 . . 247 VAL CA . 50780 1 828 . 1 . 1 247 247 VAL CB C 13 30.176 0.039 . 1 . . 1285 . . 247 VAL CB . 50780 1 829 . 1 . 1 247 247 VAL N N 15 118.454 0.04 . 1 . . 536 . . 247 VAL N . 50780 1 830 . 1 . 1 248 248 ASP H H 1 8.271 0.007 . 1 . . 345 . . 248 ASP H . 50780 1 831 . 1 . 1 248 248 ASP C C 13 180.933 0.0 . 1 . . 1289 . . 248 ASP C . 50780 1 832 . 1 . 1 248 248 ASP CA C 13 57.334 0.068 . 1 . . 1288 . . 248 ASP CA . 50780 1 833 . 1 . 1 248 248 ASP CB C 13 39.569 0.093 . 1 . . 1287 . . 248 ASP CB . 50780 1 834 . 1 . 1 248 248 ASP N N 15 120.000 0.015 . 1 . . 346 . . 248 ASP N . 50780 1 835 . 1 . 1 250 250 LEU C C 13 176.548 . . 1 . . 3526 . . 250 LEU C . 50780 1 836 . 1 . 1 250 250 LEU CA C 13 54.710 . . 1 . . 3524 . . 250 LEU CA . 50780 1 837 . 1 . 1 250 250 LEU CB C 13 41.719 . . 1 . . 3525 . . 250 LEU CB . 50780 1 838 . 1 . 1 251 251 GLY H H 1 7.799 0.005 . 1 . . 219 . . 251 GLY H . 50780 1 839 . 1 . 1 251 251 GLY C C 13 174.031 0.114 . 1 . . 1093 . . 251 GLY C . 50780 1 840 . 1 . 1 251 251 GLY CA C 13 48.119 0.012 . 1 . . 1094 . . 251 GLY CA . 50780 1 841 . 1 . 1 251 251 GLY N N 15 108.616 0.029 . 1 . . 220 . . 251 GLY N . 50780 1 842 . 1 . 1 252 252 PRO C C 13 179.785 0.027 . 1 . . 963 . . 252 PRO C . 50780 1 843 . 1 . 1 252 252 PRO CA C 13 65.519 0.095 . 1 . . 1787 . . 252 PRO CA . 50780 1 844 . 1 . 1 252 252 PRO CB C 13 31.188 0.0 . 1 . . 3245 . . 252 PRO CB . 50780 1 845 . 1 . 1 253 253 LEU H H 1 7.304 0.014 . 1 . . 145 . . 253 LEU H . 50780 1 846 . 1 . 1 253 253 LEU C C 13 179.441 0.034 . 1 . . 964 . . 253 LEU C . 50780 1 847 . 1 . 1 253 253 LEU CA C 13 56.828 0.109 . 1 . . 2141 . . 253 LEU CA . 50780 1 848 . 1 . 1 253 253 LEU CB C 13 39.598 0.035 . 1 . . 1937 . . 253 LEU CB . 50780 1 849 . 1 . 1 253 253 LEU N N 15 118.036 0.069 . 1 . . 146 . . 253 LEU N . 50780 1 850 . 1 . 1 254 254 SER H H 1 7.757 0.005 . 1 . . 1934 . . 254 SER H . 50780 1 851 . 1 . 1 254 254 SER C C 13 177.594 0.023 . 1 . . 2424 . . 254 SER C . 50780 1 852 . 1 . 1 254 254 SER CA C 13 62.428 . . 1 . . 3436 . . 254 SER CA . 50780 1 853 . 1 . 1 254 254 SER CB C 13 62.402 . . 1 . . 3435 . . 254 SER CB . 50780 1 854 . 1 . 1 254 254 SER N N 15 117.668 0.024 . 1 . . 1935 . . 254 SER N . 50780 1 855 . 1 . 1 255 255 ALA H H 1 8.510 0.006 . 1 . . 381 . . 255 ALA H . 50780 1 856 . 1 . 1 255 255 ALA C C 13 180.148 0.035 . 1 . . 1347 . . 255 ALA C . 50780 1 857 . 1 . 1 255 255 ALA CA C 13 54.259 0.253 . 1 . . 1744 . . 255 ALA CA . 50780 1 858 . 1 . 1 255 255 ALA CB C 13 17.180 0.068 . 1 . . 1745 . . 255 ALA CB . 50780 1 859 . 1 . 1 255 255 ALA N N 15 123.914 0.053 . 1 . . 382 . . 255 ALA N . 50780 1 860 . 1 . 1 256 256 GLN H H 1 7.662 0.027 . 1 . . 339 . . 256 GLN H . 50780 1 861 . 1 . 1 256 256 GLN C C 13 177.638 0.026 . 1 . . 1276 . . 256 GLN C . 50780 1 862 . 1 . 1 256 256 GLN CA C 13 58.195 0.069 . 1 . . 2225 . . 256 GLN CA . 50780 1 863 . 1 . 1 256 256 GLN CB C 13 28.161 0.047 . 1 . . 1743 . . 256 GLN CB . 50780 1 864 . 1 . 1 256 256 GLN N N 15 116.605 0.014 . 1 . . 340 . . 256 GLN N . 50780 1 865 . 1 . 1 257 257 THR H H 1 7.375 0.005 . 1 . . 87 . . 257 THR H . 50780 1 866 . 1 . 1 257 257 THR C C 13 176.017 0.039 . 1 . . 866 . . 257 THR C . 50780 1 867 . 1 . 1 257 257 THR CA C 13 62.068 0.039 . 1 . . 2122 . . 257 THR CA . 50780 1 868 . 1 . 1 257 257 THR CB C 13 71.716 0.024 . 1 . . 903 . . 257 THR CB . 50780 1 869 . 1 . 1 257 257 THR N N 15 103.528 0.084 . 1 . . 88 . . 257 THR N . 50780 1 870 . 1 . 1 258 258 GLY H H 1 8.072 0.004 . 1 . . 107 . . 258 GLY H . 50780 1 871 . 1 . 1 258 258 GLY C C 13 173.665 0.02 . 1 . . 904 . . 258 GLY C . 50780 1 872 . 1 . 1 258 258 GLY CA C 13 45.600 0.055 . 1 . . 1561 . . 258 GLY CA . 50780 1 873 . 1 . 1 258 258 GLY N N 15 111.939 0.036 . 1 . . 108 . . 258 GLY N . 50780 1 874 . 1 . 1 259 259 ILE H H 1 7.532 0.022 . 1 . . 531 . . 259 ILE H . 50780 1 875 . 1 . 1 259 259 ILE C C 13 176.889 0.012 . 1 . . 1564 . . 259 ILE C . 50780 1 876 . 1 . 1 259 259 ILE CA C 13 58.726 0.079 . 1 . . 1563 . . 259 ILE CA . 50780 1 877 . 1 . 1 259 259 ILE CB C 13 37.777 0.063 . 1 . . 2281 . . 259 ILE CB . 50780 1 878 . 1 . 1 259 259 ILE N N 15 120.585 0.039 . 1 . . 532 . . 259 ILE N . 50780 1 879 . 1 . 1 260 260 ALA H H 1 9.405 0.009 . 1 . . 407 . . 260 ALA H . 50780 1 880 . 1 . 1 260 260 ALA C C 13 178.194 0.022 . 1 . . 1391 . . 260 ALA C . 50780 1 881 . 1 . 1 260 260 ALA CA C 13 52.246 0.049 . 1 . . 1267 . . 260 ALA CA . 50780 1 882 . 1 . 1 260 260 ALA CB C 13 17.734 0.099 . 1 . . 1266 . . 260 ALA CB . 50780 1 883 . 1 . 1 260 260 ALA N N 15 136.180 0.037 . 1 . . 408 . . 260 ALA N . 50780 1 884 . 1 . 1 261 261 VAL H H 1 8.892 0.011 . 1 . . 333 . . 261 VAL H . 50780 1 885 . 1 . 1 261 261 VAL C C 13 179.444 0.049 . 1 . . 1270 . . 261 VAL C . 50780 1 886 . 1 . 1 261 261 VAL CA C 13 66.067 0.076 . 1 . . 1269 . . 261 VAL CA . 50780 1 887 . 1 . 1 261 261 VAL CB C 13 30.702 0.037 . 1 . . 1722 . . 261 VAL CB . 50780 1 888 . 1 . 1 261 261 VAL N N 15 124.813 0.013 . 1 . . 334 . . 261 VAL N . 50780 1 889 . 1 . 1 262 262 LEU H H 1 8.832 0.019 . 1 . . 337 . . 262 LEU H . 50780 1 890 . 1 . 1 262 262 LEU C C 13 179.271 0.041 . 1 . . 1274 . . 262 LEU C . 50780 1 891 . 1 . 1 262 262 LEU CA C 13 57.649 0.08 . 1 . . 976 . . 262 LEU CA . 50780 1 892 . 1 . 1 262 262 LEU CB C 13 38.760 0.066 . 1 . . 2224 . . 262 LEU CB . 50780 1 893 . 1 . 1 262 262 LEU N N 15 117.249 0.051 . 1 . . 338 . . 262 LEU N . 50780 1 894 . 1 . 1 263 263 ASP H H 1 6.973 0.008 . 1 . . 155 . . 263 ASP H . 50780 1 895 . 1 . 1 263 263 ASP C C 13 179.196 . . 1 . . 975 . . 263 ASP C . 50780 1 896 . 1 . 1 263 263 ASP CA C 13 56.687 0.042 . 1 . . 977 . . 263 ASP CA . 50780 1 897 . 1 . 1 263 263 ASP CB C 13 38.660 0.054 . 1 . . 2387 . . 263 ASP CB . 50780 1 898 . 1 . 1 263 263 ASP N N 15 121.293 0.015 . 1 . . 156 . . 263 ASP N . 50780 1 899 . 1 . 1 265 265 CYS C C 13 176.331 . . 1 . . 1133 . . 265 CYS C . 50780 1 900 . 1 . 1 265 265 CYS CA C 13 63.807 0.041 . 1 . . 1131 . . 265 CYS CA . 50780 1 901 . 1 . 1 265 265 CYS CB C 13 25.279 0.019 . 1 . . 1132 . . 265 CYS CB . 50780 1 902 . 1 . 1 266 266 ALA H H 1 7.721 0.005 . 1 . . 237 . . 266 ALA H . 50780 1 903 . 1 . 1 266 266 ALA C C 13 180.566 0.018 . 1 . . 1136 . . 266 ALA C . 50780 1 904 . 1 . 1 266 266 ALA CA C 13 55.057 0.028 . 1 . . 1135 . . 266 ALA CA . 50780 1 905 . 1 . 1 266 266 ALA CB C 13 17.244 0.045 . 1 . . 1134 . . 266 ALA CB . 50780 1 906 . 1 . 1 266 266 ALA N N 15 123.776 0.019 . 1 . . 238 . . 266 ALA N . 50780 1 907 . 1 . 1 267 267 SER H H 1 7.719 0.042 . 1 . . 1939 . . 267 SER H . 50780 1 908 . 1 . 1 267 267 SER C C 13 174.823 . . 1 . . 2425 . . 267 SER C . 50780 1 909 . 1 . 1 267 267 SER CA C 13 61.608 0.007 . 1 . . 2332 . . 267 SER CA . 50780 1 910 . 1 . 1 267 267 SER CB C 13 62.669 0.021 . 1 . . 2333 . . 267 SER CB . 50780 1 911 . 1 . 1 267 267 SER N N 15 116.894 0.094 . 1 . . 1938 . . 267 SER N . 50780 1 912 . 1 . 1 268 268 LEU C C 13 176.905 . . 1 . . 1153 . . 268 LEU C . 50780 1 913 . 1 . 1 268 268 LEU CA C 13 57.339 0.142 . 1 . . 1825 . . 268 LEU CA . 50780 1 914 . 1 . 1 268 268 LEU CB C 13 39.713 . . 1 . . 2540 . . 268 LEU CB . 50780 1 915 . 1 . 1 269 269 LYS H H 1 8.785 0.01 . 1 . . 251 . . 269 LYS H . 50780 1 916 . 1 . 1 269 269 LYS C C 13 177.295 0.04 . 1 . . 1154 . . 269 LYS C . 50780 1 917 . 1 . 1 269 269 LYS CA C 13 59.812 0.085 . 1 . . 1419 . . 269 LYS CA . 50780 1 918 . 1 . 1 269 269 LYS CB C 13 31.834 0.039 . 1 . . 1418 . . 269 LYS CB . 50780 1 919 . 1 . 1 269 269 LYS N N 15 119.417 0.02 . 1 . . 252 . . 269 LYS N . 50780 1 920 . 1 . 1 270 270 GLU H H 1 7.138 0.01 . 1 . . 421 . . 270 GLU H . 50780 1 921 . 1 . 1 270 270 GLU C C 13 178.927 0.026 . 1 . . 1421 . . 270 GLU C . 50780 1 922 . 1 . 1 270 270 GLU CA C 13 58.680 0.076 . 1 . . 1823 . . 270 GLU CA . 50780 1 923 . 1 . 1 270 270 GLU CB C 13 28.594 0.034 . 1 . . 1824 . . 270 GLU CB . 50780 1 924 . 1 . 1 270 270 GLU N N 15 116.946 0.016 . 1 . . 422 . . 270 GLU N . 50780 1 925 . 1 . 1 271 271 LEU H H 1 7.666 0.009 . 1 . . 249 . . 271 LEU H . 50780 1 926 . 1 . 1 271 271 LEU C C 13 180.434 0.032 . 1 . . 1152 . . 271 LEU C . 50780 1 927 . 1 . 1 271 271 LEU CA C 13 57.295 0.025 . 1 . . 2185 . . 271 LEU CA . 50780 1 928 . 1 . 1 271 271 LEU CB C 13 41.264 0.007 . 1 . . 2184 . . 271 LEU CB . 50780 1 929 . 1 . 1 271 271 LEU N N 15 120.726 0.073 . 1 . . 250 . . 271 LEU N . 50780 1 930 . 1 . 1 272 272 LEU C C 13 177.774 0.043 . 1 . . 3432 . . 272 LEU C . 50780 1 931 . 1 . 1 272 272 LEU CA C 13 56.690 0.053 . 1 . . 3431 . . 272 LEU CA . 50780 1 932 . 1 . 1 272 272 LEU CB C 13 39.757 0.053 . 1 . . 3430 . . 272 LEU CB . 50780 1 933 . 1 . 1 273 273 GLN H H 1 7.426 0.015 . 1 . . 551 . . 273 GLN H . 50780 1 934 . 1 . 1 273 273 GLN C C 13 177.744 0.019 . 1 . . 1582 . . 273 GLN C . 50780 1 935 . 1 . 1 273 273 GLN CA C 13 57.746 0.039 . 1 . . 754 . . 273 GLN CA . 50780 1 936 . 1 . 1 273 273 GLN CB C 13 29.311 0.081 . 1 . . 756 . . 273 GLN CB . 50780 1 937 . 1 . 1 273 273 GLN N N 15 113.562 0.017 . 1 . . 552 . . 273 GLN N . 50780 1 938 . 1 . 1 274 274 ASN H H 1 8.350 0.014 . 1 . . 29 . . 274 ASN H . 50780 1 939 . 1 . 1 274 274 ASN C C 13 176.748 0.022 . 1 . . 757 . . 274 ASN C . 50780 1 940 . 1 . 1 274 274 ASN CA C 13 53.426 0.039 . 1 . . 1648 . . 274 ASN CA . 50780 1 941 . 1 . 1 274 274 ASN CB C 13 39.979 0.051 . 1 . . 1649 . . 274 ASN CB . 50780 1 942 . 1 . 1 274 274 ASN N N 15 114.381 0.018 . 1 . . 30 . . 274 ASN N . 50780 1 943 . 1 . 1 275 275 GLY H H 1 7.664 0.014 . 1 . . 633 . . 275 GLY H . 50780 1 944 . 1 . 1 275 275 GLY C C 13 172.956 0.014 . 1 . . 1651 . . 275 GLY C . 50780 1 945 . 1 . 1 275 275 GLY CA C 13 44.371 0.036 . 1 . . 1967 . . 275 GLY CA . 50780 1 946 . 1 . 1 275 275 GLY N N 15 109.326 0.016 . 1 . . 634 . . 275 GLY N . 50780 1 947 . 1 . 1 276 276 MET H H 1 8.509 0.004 . 1 . . 1965 . . 276 MET H . 50780 1 948 . 1 . 1 276 276 MET C C 13 177.815 0.007 . 1 . . 2430 . . 276 MET C . 50780 1 949 . 1 . 1 276 276 MET CA C 13 56.425 0.058 . 1 . . 1833 . . 276 MET CA . 50780 1 950 . 1 . 1 276 276 MET CB C 13 32.759 0.065 . 1 . . 2342 . . 276 MET CB . 50780 1 951 . 1 . 1 276 276 MET N N 15 115.250 0.035 . 1 . . 1964 . . 276 MET N . 50780 1 952 . 1 . 1 277 277 ASN H H 1 8.961 0.005 . 1 . . 295 . . 277 ASN H . 50780 1 953 . 1 . 1 277 277 ASN C C 13 175.181 0.011 . 1 . . 1217 . . 277 ASN C . 50780 1 954 . 1 . 1 277 277 ASN CA C 13 53.706 0.062 . 1 . . 1528 . . 277 ASN CA . 50780 1 955 . 1 . 1 277 277 ASN CB C 13 37.477 0.08 . 1 . . 1529 . . 277 ASN CB . 50780 1 956 . 1 . 1 277 277 ASN N N 15 118.163 0.017 . 1 . . 296 . . 277 ASN N . 50780 1 957 . 1 . 1 278 278 GLY H H 1 8.486 0.004 . 1 . . 491 . . 278 GLY H . 50780 1 958 . 1 . 1 278 278 GLY C C 13 174.420 0.012 . 1 . . 1531 . . 278 GLY C . 50780 1 959 . 1 . 1 278 278 GLY CA C 13 45.221 0.039 . 1 . . 1600 . . 278 GLY CA . 50780 1 960 . 1 . 1 278 278 GLY N N 15 105.242 0.024 . 1 . . 492 . . 278 GLY N . 50780 1 961 . 1 . 1 279 279 ARG H H 1 7.258 0.006 . 1 . . 595 . . 279 ARG H . 50780 1 962 . 1 . 1 279 279 ARG C C 13 174.785 0.022 . 1 . . 1602 . . 279 ARG C . 50780 1 963 . 1 . 1 279 279 ARG CA C 13 54.805 0.046 . 1 . . 1539 . . 279 ARG CA . 50780 1 964 . 1 . 1 279 279 ARG CB C 13 30.589 0.047 . 1 . . 1541 . . 279 ARG CB . 50780 1 965 . 1 . 1 279 279 ARG N N 15 120.555 0.015 . 1 . . 596 . . 279 ARG N . 50780 1 966 . 1 . 1 280 280 THR H H 1 7.687 0.007 . 1 . . 501 . . 280 THR H . 50780 1 967 . 1 . 1 280 280 THR C C 13 175.383 0.032 . 1 . . 1544 . . 280 THR C . 50780 1 968 . 1 . 1 280 280 THR CA C 13 59.412 0.043 . 1 . . 1543 . . 280 THR CA . 50780 1 969 . 1 . 1 280 280 THR CB C 13 72.276 0.004 . 1 . . 1542 . . 280 THR CB . 50780 1 970 . 1 . 1 280 280 THR N N 15 106.543 0.016 . 1 . . 502 . . 280 THR N . 50780 1 971 . 1 . 1 282 282 LEU C C 13 177.988 . . 1 . . 1657 . . 282 LEU C . 50780 1 972 . 1 . 1 282 282 LEU CA C 13 54.858 0.038 . 1 . . 1655 . . 282 LEU CA . 50780 1 973 . 1 . 1 282 282 LEU CB C 13 39.350 . . 1 . . 1656 . . 282 LEU CB . 50780 1 974 . 1 . 1 283 283 GLY H H 1 8.898 0.006 . 1 . . 639 . . 283 GLY H . 50780 1 975 . 1 . 1 283 283 GLY C C 13 173.913 . . 1 . . 1659 . . 283 GLY C . 50780 1 976 . 1 . 1 283 283 GLY CA C 13 45.130 0.042 . 1 . . 1658 . . 283 GLY CA . 50780 1 977 . 1 . 1 283 283 GLY N N 15 103.713 0.026 . 1 . . 640 . . 283 GLY N . 50780 1 978 . 1 . 1 286 286 LEU C C 13 175.847 0.029 . 1 . . 1689 . . 286 LEU C . 50780 1 979 . 1 . 1 286 286 LEU CA C 13 52.853 0.004 . 1 . . 1720 . . 286 LEU CA . 50780 1 980 . 1 . 1 286 286 LEU CB C 13 43.348 0.04 . 1 . . 1721 . . 286 LEU CB . 50780 1 981 . 1 . 1 287 287 LEU H H 1 8.034 0.008 . 1 . . 683 . . 287 LEU H . 50780 1 982 . 1 . 1 287 287 LEU C C 13 175.864 . . 1 . . 3517 . . 287 LEU C . 50780 1 983 . 1 . 1 287 287 LEU CA C 13 54.748 0.049 . 1 . . 2315 . . 287 LEU CA . 50780 1 984 . 1 . 1 287 287 LEU CB C 13 39.157 0.079 . 1 . . 2314 . . 287 LEU CB . 50780 1 985 . 1 . 1 287 287 LEU N N 15 119.834 0.022 . 1 . . 684 . . 287 LEU N . 50780 1 986 . 1 . 1 288 288 GLU C C 13 175.590 0.006 . 1 . . 1608 . . 288 GLU C . 50780 1 987 . 1 . 1 288 288 GLU CA C 13 51.943 0.037 . 1 . . 3186 . . 288 GLU CA . 50780 1 988 . 1 . 1 288 288 GLU CB C 13 29.580 . . 1 . . 3304 . . 288 GLU CB . 50780 1 989 . 1 . 1 289 289 ASP H H 1 7.657 0.007 . 1 . . 599 . . 289 ASP H . 50780 1 990 . 1 . 1 289 289 ASP CA C 13 54.910 0.061 . 1 . . 2297 . . 289 ASP CA . 50780 1 991 . 1 . 1 289 289 ASP CB C 13 43.430 0.072 . 1 . . 2296 . . 289 ASP CB . 50780 1 992 . 1 . 1 289 289 ASP N N 15 122.747 0.14 . 1 . . 600 . . 289 ASP N . 50780 1 993 . 1 . 1 292 292 THR H H 1 8.698 0.013 . 1 . . 45 . . 292 THR H . 50780 1 994 . 1 . 1 292 292 THR C C 13 175.340 0.021 . 1 . . 783 . . 292 THR C . 50780 1 995 . 1 . 1 292 292 THR CA C 13 59.669 0.038 . 1 . . 2094 . . 292 THR CA . 50780 1 996 . 1 . 1 292 292 THR CB C 13 68.742 0.003 . 1 . . 2111 . . 292 THR CB . 50780 1 997 . 1 . 1 292 292 THR N N 15 110.382 0.022 . 1 . . 46 . . 292 THR N . 50780 1 998 . 1 . 1 293 293 PRO C C 13 177.814 . . 1 . . 1259 . . 293 PRO C . 50780 1 999 . 1 . 1 293 293 PRO CA C 13 65.902 0.01 . 1 . . 1839 . . 293 PRO CA . 50780 1 1000 . 1 . 1 293 293 PRO CB C 13 30.794 . . 1 . . 3293 . . 293 PRO CB . 50780 1 1001 . 1 . 1 294 294 PHE H H 1 7.621 0.017 . 1 . . 325 . . 294 PHE H . 50780 1 1002 . 1 . 1 294 294 PHE C C 13 177.607 . . 1 . . 2410 . . 294 PHE C . 50780 1 1003 . 1 . 1 294 294 PHE CA C 13 59.646 0.144 . 1 . . 2217 . . 294 PHE CA . 50780 1 1004 . 1 . 1 294 294 PHE CB C 13 37.618 0.054 . 1 . . 2216 . . 294 PHE CB . 50780 1 1005 . 1 . 1 294 294 PHE N N 15 115.739 0.017 . 1 . . 326 . . 294 PHE N . 50780 1 1006 . 1 . 1 296 296 VAL C C 13 180.998 . . 1 . . 3439 . . 296 VAL C . 50780 1 1007 . 1 . 1 296 296 VAL CA C 13 57.290 0.086 . 1 . . 3440 . . 296 VAL CA . 50780 1 1008 . 1 . 1 296 296 VAL CB C 13 29.364 . . 1 . . 3441 . . 296 VAL CB . 50780 1 1009 . 1 . 1 297 297 VAL H H 1 8.020 0.003 . 1 . . 257 . . 297 VAL H . 50780 1 1010 . 1 . 1 297 297 VAL C C 13 176.997 0.134 . 1 . . 1169 . . 297 VAL C . 50780 1 1011 . 1 . 1 297 297 VAL CA C 13 64.032 0.031 . 1 . . 1170 . . 297 VAL CA . 50780 1 1012 . 1 . 1 297 297 VAL CB C 13 37.050 0.0 . 1 . . 1168 . . 297 VAL CB . 50780 1 1013 . 1 . 1 297 297 VAL N N 15 120.690 0.009 . 1 . . 258 . . 297 VAL N . 50780 1 1014 . 1 . 1 298 298 ARG C C 13 177.874 . . 1 . . 924 . . 298 ARG C . 50780 1 1015 . 1 . 1 298 298 ARG CA C 13 59.078 0.154 . 1 . . 1782 . . 298 ARG CA . 50780 1 1016 . 1 . 1 299 299 GLN H H 1 7.539 0.019 . 1 . . 119 . . 299 GLN H . 50780 1 1017 . 1 . 1 299 299 GLN C C 13 177.563 . . 1 . . 925 . . 299 GLN C . 50780 1 1018 . 1 . 1 299 299 GLN CA C 13 57.443 0.076 . 1 . . 2133 . . 299 GLN CA . 50780 1 1019 . 1 . 1 299 299 GLN CB C 13 28.831 0.084 . 1 . . 2132 . . 299 GLN CB . 50780 1 1020 . 1 . 1 299 299 GLN N N 15 115.874 0.113 . 1 . . 120 . . 299 GLN N . 50780 1 1021 . 1 . 1 300 300 CYS C C 13 174.877 . . 1 . . 768 . . 300 CYS C . 50780 1 1022 . 1 . 1 301 301 SER H H 1 7.977 0.026 . 1 . . 37 . . 301 SER H . 50780 1 1023 . 1 . 1 301 301 SER C C 13 174.580 0.029 . 1 . . 769 . . 301 SER C . 50780 1 1024 . 1 . 1 301 301 SER CA C 13 58.640 0.086 . 1 . . 2108 . . 301 SER CA . 50780 1 1025 . 1 . 1 301 301 SER CB C 13 63.401 0.024 . 1 . . 3124 . . 301 SER CB . 50780 1 1026 . 1 . 1 301 301 SER N N 15 114.244 0.092 . 1 . . 38 . . 301 SER N . 50780 1 1027 . 1 . 1 302 302 GLY H H 1 7.695 0.019 . 1 . . 361 . . 302 GLY H . 50780 1 1028 . 1 . 1 302 302 GLY C C 13 173.637 0.039 . 1 . . 1314 . . 302 GLY C . 50780 1 1029 . 1 . 1 302 302 GLY CA C 13 45.545 0.131 . 1 . . 1353 . . 302 GLY CA . 50780 1 1030 . 1 . 1 302 302 GLY N N 15 111.173 0.125 . 1 . . 362 . . 302 GLY N . 50780 1 1031 . 1 . 1 303 303 VAL H H 1 7.486 0.01 . 1 . . 387 . . 303 VAL H . 50780 1 1032 . 1 . 1 303 303 VAL C C 13 175.884 0.095 . 1 . . 1355 . . 303 VAL C . 50780 1 1033 . 1 . 1 303 303 VAL CA C 13 62.317 0.086 . 1 . . 1183 . . 303 VAL CA . 50780 1 1034 . 1 . 1 303 303 VAL CB C 13 31.686 0.07 . 1 . . 1182 . . 303 VAL CB . 50780 1 1035 . 1 . 1 303 303 VAL N N 15 119.134 0.056 . 1 . . 388 . . 303 VAL N . 50780 1 1036 . 1 . 1 304 304 THR H H 1 7.942 0.012 . 1 . . 265 . . 304 THR H . 50780 1 1037 . 1 . 1 304 304 THR C C 13 173.663 0.016 . 1 . . 1184 . . 304 THR C . 50780 1 1038 . 1 . 1 304 304 THR CA C 13 60.467 0.123 . 1 . . 1185 . . 304 THR CA . 50780 1 1039 . 1 . 1 304 304 THR CB C 13 70.337 0.091 . 1 . . 1730 . . 304 THR CB . 50780 1 1040 . 1 . 1 304 304 THR N N 15 117.427 0.032 . 1 . . 266 . . 304 THR N . 50780 1 1041 . 1 . 1 305 305 PHE H H 1 8.098 0.029 . 1 . . 261 . . 305 PHE H . 50780 1 1042 . 1 . 1 305 305 PHE C C 13 174.615 0.03 . 1 . . 1178 . . 305 PHE C . 50780 1 1043 . 1 . 1 305 305 PHE CA C 13 57.145 0.079 . 1 . . 860 . . 305 PHE CA . 50780 1 1044 . 1 . 1 305 305 PHE CB C 13 39.384 0.146 . 1 . . 862 . . 305 PHE CB . 50780 1 1045 . 1 . 1 305 305 PHE N N 15 121.626 0.056 . 1 . . 262 . . 305 PHE N . 50780 1 1046 . 1 . 1 306 306 GLN H H 1 7.759 0.009 . 1 . . 85 . . 306 GLN H . 50780 1 1047 . 1 . 1 306 306 GLN C C 13 180.344 0.029 . 1 . . 864 . . 306 GLN C . 50780 1 1048 . 1 . 1 306 306 GLN CA C 13 56.960 0.108 . 1 . . 2121 . . 306 GLN CA . 50780 1 1049 . 1 . 1 306 306 GLN CB C 13 29.969 0.034 . 1 . . 863 . . 306 GLN CB . 50780 1 1050 . 1 . 1 306 306 GLN N N 15 126.326 0.037 . 1 . . 86 . . 306 GLN N . 50780 1 stop_ save_