data_50870 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50870 _Entry.Title ; NUDT9 - ADPR complex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-04-02 _Entry.Accession_date 2021-04-02 _Entry.Last_release_date 2021-04-05 _Entry.Original_release_date 2021-04-05 _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 'Backbone resonance assignments of NUDT9 (58-339) in complex with ADP-ribose' _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 Ellen Gattkowski . . . . 50870 2 Trevor Rutherford . J. . 0000-0001-7294-1668 50870 3 Franziska Moeckl . . . . 50870 4 Simon Sander . . . . 50870 5 Ralf Fliegert . . . . 50870 6 Henning Tidow . . . . 50870 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50870 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 747 50870 '15N chemical shifts' 231 50870 '1H chemical shifts' 231 50870 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 . . 2021-12-30 2021-04-02 update BMRB 'update entry citation' 50870 1 . . 2021-07-14 2021-04-02 original author 'original release' 50870 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50870 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34189846 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Analysis of ligand binding and resulting conformational changes in pyrophosphatase NUDT9 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS J.' _Citation.Journal_name_full . _Citation.Journal_volume 288 _Citation.Journal_issue 23 _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 6769 _Citation.Page_last 6782 _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 Ellen Gattkowski . . . . 50870 1 2 Trevor Rutherford . J. . . 50870 1 3 Franziska Moeckl . . . . 50870 1 4 Simon Sander . . . . 50870 1 5 Ralf Fliegert . . . . 50870 1 6 Henning Tidow . . . . 50870 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'pyrophosphatase, ADPR, conformational change, ligand, FRET sensor, TRPM2' 50870 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50870 _Assembly.ID 1 _Assembly.Name NUDT9-ADPR _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _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 32745 _Assembly.Enzyme_commission_number 3.6.1.13 _Assembly.Details 'NUDT9 in complex with ADPR' _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 NUDT9 1 $entity_1 . . yes native no no . . . 50870 1 2 ADPR 2 $entity_APR . . no native no no . . . 50870 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50870 _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 ; MENSHNKARTSPYPGSKVER SQVPNEKVGWLVEWQDYKPV EYTAVSVLAGPRWADPQISE SNFSPKFNEKDGHVERKSKN GLYEIENGRPRNPAGRTGLV GRGLLGRWGPNHAADPIITR WKRDSSGNKIMHPVSGKHIL QFVAIKRKDCGEWAIPGGMV DPGEKISATLKRILGEEALN SLQKTSAEKREIEEKLHKLF SQDHLVIYKGYVDDPRNTDN AWMETEAVNYHDETGEIMDN LMLEAGDDAGKVKWVDINDK LKLYASHSQFIKLVAEKRDA HWENLYFQ ; _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 288 _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_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'pyrophosphatase enzyme' 50870 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 58 MET . 50870 1 2 59 GLU . 50870 1 3 60 ASN . 50870 1 4 61 SER . 50870 1 5 62 HIS . 50870 1 6 63 ASN . 50870 1 7 64 LYS . 50870 1 8 65 ALA . 50870 1 9 66 ARG . 50870 1 10 67 THR . 50870 1 11 68 SER . 50870 1 12 69 PRO . 50870 1 13 70 TYR . 50870 1 14 71 PRO . 50870 1 15 72 GLY . 50870 1 16 73 SER . 50870 1 17 74 LYS . 50870 1 18 75 VAL . 50870 1 19 76 GLU . 50870 1 20 77 ARG . 50870 1 21 78 SER . 50870 1 22 79 GLN . 50870 1 23 80 VAL . 50870 1 24 81 PRO . 50870 1 25 82 ASN . 50870 1 26 83 GLU . 50870 1 27 84 LYS . 50870 1 28 85 VAL . 50870 1 29 86 GLY . 50870 1 30 87 TRP . 50870 1 31 88 LEU . 50870 1 32 89 VAL . 50870 1 33 90 GLU . 50870 1 34 91 TRP . 50870 1 35 92 GLN . 50870 1 36 93 ASP . 50870 1 37 94 TYR . 50870 1 38 95 LYS . 50870 1 39 96 PRO . 50870 1 40 97 VAL . 50870 1 41 98 GLU . 50870 1 42 99 TYR . 50870 1 43 100 THR . 50870 1 44 101 ALA . 50870 1 45 102 VAL . 50870 1 46 103 SER . 50870 1 47 104 VAL . 50870 1 48 105 LEU . 50870 1 49 106 ALA . 50870 1 50 107 GLY . 50870 1 51 108 PRO . 50870 1 52 109 ARG . 50870 1 53 110 TRP . 50870 1 54 111 ALA . 50870 1 55 112 ASP . 50870 1 56 113 PRO . 50870 1 57 114 GLN . 50870 1 58 115 ILE . 50870 1 59 116 SER . 50870 1 60 117 GLU . 50870 1 61 118 SER . 50870 1 62 119 ASN . 50870 1 63 120 PHE . 50870 1 64 121 SER . 50870 1 65 122 PRO . 50870 1 66 123 LYS . 50870 1 67 124 PHE . 50870 1 68 125 ASN . 50870 1 69 126 GLU . 50870 1 70 127 LYS . 50870 1 71 128 ASP . 50870 1 72 129 GLY . 50870 1 73 130 HIS . 50870 1 74 131 VAL . 50870 1 75 132 GLU . 50870 1 76 133 ARG . 50870 1 77 134 LYS . 50870 1 78 135 SER . 50870 1 79 136 LYS . 50870 1 80 137 ASN . 50870 1 81 138 GLY . 50870 1 82 139 LEU . 50870 1 83 140 TYR . 50870 1 84 141 GLU . 50870 1 85 142 ILE . 50870 1 86 143 GLU . 50870 1 87 144 ASN . 50870 1 88 145 GLY . 50870 1 89 146 ARG . 50870 1 90 147 PRO . 50870 1 91 148 ARG . 50870 1 92 149 ASN . 50870 1 93 150 PRO . 50870 1 94 151 ALA . 50870 1 95 152 GLY . 50870 1 96 153 ARG . 50870 1 97 154 THR . 50870 1 98 155 GLY . 50870 1 99 156 LEU . 50870 1 100 157 VAL . 50870 1 101 158 GLY . 50870 1 102 159 ARG . 50870 1 103 160 GLY . 50870 1 104 161 LEU . 50870 1 105 162 LEU . 50870 1 106 163 GLY . 50870 1 107 164 ARG . 50870 1 108 165 TRP . 50870 1 109 166 GLY . 50870 1 110 167 PRO . 50870 1 111 168 ASN . 50870 1 112 169 HIS . 50870 1 113 170 ALA . 50870 1 114 171 ALA . 50870 1 115 172 ASP . 50870 1 116 173 PRO . 50870 1 117 174 ILE . 50870 1 118 175 ILE . 50870 1 119 176 THR . 50870 1 120 177 ARG . 50870 1 121 178 TRP . 50870 1 122 179 LYS . 50870 1 123 180 ARG . 50870 1 124 181 ASP . 50870 1 125 182 SER . 50870 1 126 183 SER . 50870 1 127 184 GLY . 50870 1 128 185 ASN . 50870 1 129 186 LYS . 50870 1 130 187 ILE . 50870 1 131 188 MET . 50870 1 132 189 HIS . 50870 1 133 190 PRO . 50870 1 134 191 VAL . 50870 1 135 192 SER . 50870 1 136 193 GLY . 50870 1 137 194 LYS . 50870 1 138 195 HIS . 50870 1 139 196 ILE . 50870 1 140 197 LEU . 50870 1 141 198 GLN . 50870 1 142 199 PHE . 50870 1 143 200 VAL . 50870 1 144 201 ALA . 50870 1 145 202 ILE . 50870 1 146 203 LYS . 50870 1 147 204 ARG . 50870 1 148 205 LYS . 50870 1 149 206 ASP . 50870 1 150 207 CYS . 50870 1 151 208 GLY . 50870 1 152 209 GLU . 50870 1 153 210 TRP . 50870 1 154 211 ALA . 50870 1 155 212 ILE . 50870 1 156 213 PRO . 50870 1 157 214 GLY . 50870 1 158 215 GLY . 50870 1 159 216 MET . 50870 1 160 217 VAL . 50870 1 161 218 ASP . 50870 1 162 219 PRO . 50870 1 163 220 GLY . 50870 1 164 221 GLU . 50870 1 165 222 LYS . 50870 1 166 223 ILE . 50870 1 167 224 SER . 50870 1 168 225 ALA . 50870 1 169 226 THR . 50870 1 170 227 LEU . 50870 1 171 228 LYS . 50870 1 172 229 ARG . 50870 1 173 230 ILE . 50870 1 174 231 LEU . 50870 1 175 232 GLY . 50870 1 176 233 GLU . 50870 1 177 234 GLU . 50870 1 178 235 ALA . 50870 1 179 236 LEU . 50870 1 180 237 ASN . 50870 1 181 238 SER . 50870 1 182 239 LEU . 50870 1 183 240 GLN . 50870 1 184 241 LYS . 50870 1 185 242 THR . 50870 1 186 243 SER . 50870 1 187 244 ALA . 50870 1 188 245 GLU . 50870 1 189 246 LYS . 50870 1 190 247 ARG . 50870 1 191 248 GLU . 50870 1 192 249 ILE . 50870 1 193 250 GLU . 50870 1 194 251 GLU . 50870 1 195 252 LYS . 50870 1 196 253 LEU . 50870 1 197 254 HIS . 50870 1 198 255 LYS . 50870 1 199 256 LEU . 50870 1 200 257 PHE . 50870 1 201 258 SER . 50870 1 202 259 GLN . 50870 1 203 260 ASP . 50870 1 204 261 HIS . 50870 1 205 262 LEU . 50870 1 206 263 VAL . 50870 1 207 264 ILE . 50870 1 208 265 TYR . 50870 1 209 266 LYS . 50870 1 210 267 GLY . 50870 1 211 268 TYR . 50870 1 212 269 VAL . 50870 1 213 270 ASP . 50870 1 214 271 ASP . 50870 1 215 272 PRO . 50870 1 216 273 ARG . 50870 1 217 274 ASN . 50870 1 218 275 THR . 50870 1 219 276 ASP . 50870 1 220 277 ASN . 50870 1 221 278 ALA . 50870 1 222 279 TRP . 50870 1 223 280 MET . 50870 1 224 281 GLU . 50870 1 225 282 THR . 50870 1 226 283 GLU . 50870 1 227 284 ALA . 50870 1 228 285 VAL . 50870 1 229 286 ASN . 50870 1 230 287 TYR . 50870 1 231 288 HIS . 50870 1 232 289 ASP . 50870 1 233 290 GLU . 50870 1 234 291 THR . 50870 1 235 292 GLY . 50870 1 236 293 GLU . 50870 1 237 294 ILE . 50870 1 238 295 MET . 50870 1 239 296 ASP . 50870 1 240 297 ASN . 50870 1 241 298 LEU . 50870 1 242 299 MET . 50870 1 243 300 LEU . 50870 1 244 301 GLU . 50870 1 245 302 ALA . 50870 1 246 303 GLY . 50870 1 247 304 ASP . 50870 1 248 305 ASP . 50870 1 249 306 ALA . 50870 1 250 307 GLY . 50870 1 251 308 LYS . 50870 1 252 309 VAL . 50870 1 253 310 LYS . 50870 1 254 311 TRP . 50870 1 255 312 VAL . 50870 1 256 313 ASP . 50870 1 257 314 ILE . 50870 1 258 315 ASN . 50870 1 259 316 ASP . 50870 1 260 317 LYS . 50870 1 261 318 LEU . 50870 1 262 319 LYS . 50870 1 263 320 LEU . 50870 1 264 321 TYR . 50870 1 265 322 ALA . 50870 1 266 323 SER . 50870 1 267 324 HIS . 50870 1 268 325 SER . 50870 1 269 326 GLN . 50870 1 270 327 PHE . 50870 1 271 328 ILE . 50870 1 272 329 LYS . 50870 1 273 330 LEU . 50870 1 274 331 VAL . 50870 1 275 332 ALA . 50870 1 276 333 GLU . 50870 1 277 334 LYS . 50870 1 278 335 ARG . 50870 1 279 336 ASP . 50870 1 280 337 ALA . 50870 1 281 338 HIS . 50870 1 282 339 TRP . 50870 1 283 340 GLU . 50870 1 284 341 ASN . 50870 1 285 342 LEU . 50870 1 286 343 TYR . 50870 1 287 344 PHE . 50870 1 288 345 GLN . 50870 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 50870 1 . GLU 2 2 50870 1 . ASN 3 3 50870 1 . SER 4 4 50870 1 . HIS 5 5 50870 1 . ASN 6 6 50870 1 . LYS 7 7 50870 1 . ALA 8 8 50870 1 . ARG 9 9 50870 1 . THR 10 10 50870 1 . SER 11 11 50870 1 . PRO 12 12 50870 1 . TYR 13 13 50870 1 . PRO 14 14 50870 1 . GLY 15 15 50870 1 . SER 16 16 50870 1 . LYS 17 17 50870 1 . VAL 18 18 50870 1 . GLU 19 19 50870 1 . ARG 20 20 50870 1 . SER 21 21 50870 1 . GLN 22 22 50870 1 . VAL 23 23 50870 1 . PRO 24 24 50870 1 . ASN 25 25 50870 1 . GLU 26 26 50870 1 . LYS 27 27 50870 1 . VAL 28 28 50870 1 . GLY 29 29 50870 1 . TRP 30 30 50870 1 . LEU 31 31 50870 1 . VAL 32 32 50870 1 . GLU 33 33 50870 1 . TRP 34 34 50870 1 . GLN 35 35 50870 1 . ASP 36 36 50870 1 . TYR 37 37 50870 1 . LYS 38 38 50870 1 . PRO 39 39 50870 1 . VAL 40 40 50870 1 . GLU 41 41 50870 1 . TYR 42 42 50870 1 . THR 43 43 50870 1 . ALA 44 44 50870 1 . VAL 45 45 50870 1 . SER 46 46 50870 1 . VAL 47 47 50870 1 . LEU 48 48 50870 1 . ALA 49 49 50870 1 . GLY 50 50 50870 1 . PRO 51 51 50870 1 . ARG 52 52 50870 1 . TRP 53 53 50870 1 . ALA 54 54 50870 1 . ASP 55 55 50870 1 . PRO 56 56 50870 1 . GLN 57 57 50870 1 . ILE 58 58 50870 1 . SER 59 59 50870 1 . GLU 60 60 50870 1 . SER 61 61 50870 1 . ASN 62 62 50870 1 . PHE 63 63 50870 1 . SER 64 64 50870 1 . PRO 65 65 50870 1 . LYS 66 66 50870 1 . PHE 67 67 50870 1 . ASN 68 68 50870 1 . GLU 69 69 50870 1 . LYS 70 70 50870 1 . ASP 71 71 50870 1 . GLY 72 72 50870 1 . HIS 73 73 50870 1 . VAL 74 74 50870 1 . GLU 75 75 50870 1 . ARG 76 76 50870 1 . LYS 77 77 50870 1 . SER 78 78 50870 1 . LYS 79 79 50870 1 . ASN 80 80 50870 1 . GLY 81 81 50870 1 . LEU 82 82 50870 1 . TYR 83 83 50870 1 . GLU 84 84 50870 1 . ILE 85 85 50870 1 . GLU 86 86 50870 1 . ASN 87 87 50870 1 . GLY 88 88 50870 1 . ARG 89 89 50870 1 . PRO 90 90 50870 1 . ARG 91 91 50870 1 . ASN 92 92 50870 1 . PRO 93 93 50870 1 . ALA 94 94 50870 1 . GLY 95 95 50870 1 . ARG 96 96 50870 1 . THR 97 97 50870 1 . GLY 98 98 50870 1 . LEU 99 99 50870 1 . VAL 100 100 50870 1 . GLY 101 101 50870 1 . ARG 102 102 50870 1 . GLY 103 103 50870 1 . LEU 104 104 50870 1 . LEU 105 105 50870 1 . GLY 106 106 50870 1 . ARG 107 107 50870 1 . TRP 108 108 50870 1 . GLY 109 109 50870 1 . PRO 110 110 50870 1 . ASN 111 111 50870 1 . HIS 112 112 50870 1 . ALA 113 113 50870 1 . ALA 114 114 50870 1 . ASP 115 115 50870 1 . PRO 116 116 50870 1 . ILE 117 117 50870 1 . ILE 118 118 50870 1 . THR 119 119 50870 1 . ARG 120 120 50870 1 . TRP 121 121 50870 1 . LYS 122 122 50870 1 . ARG 123 123 50870 1 . ASP 124 124 50870 1 . SER 125 125 50870 1 . SER 126 126 50870 1 . GLY 127 127 50870 1 . ASN 128 128 50870 1 . LYS 129 129 50870 1 . ILE 130 130 50870 1 . MET 131 131 50870 1 . HIS 132 132 50870 1 . PRO 133 133 50870 1 . VAL 134 134 50870 1 . SER 135 135 50870 1 . GLY 136 136 50870 1 . LYS 137 137 50870 1 . HIS 138 138 50870 1 . ILE 139 139 50870 1 . LEU 140 140 50870 1 . GLN 141 141 50870 1 . PHE 142 142 50870 1 . VAL 143 143 50870 1 . ALA 144 144 50870 1 . ILE 145 145 50870 1 . LYS 146 146 50870 1 . ARG 147 147 50870 1 . LYS 148 148 50870 1 . ASP 149 149 50870 1 . CYS 150 150 50870 1 . GLY 151 151 50870 1 . GLU 152 152 50870 1 . TRP 153 153 50870 1 . ALA 154 154 50870 1 . ILE 155 155 50870 1 . PRO 156 156 50870 1 . GLY 157 157 50870 1 . GLY 158 158 50870 1 . MET 159 159 50870 1 . VAL 160 160 50870 1 . ASP 161 161 50870 1 . PRO 162 162 50870 1 . GLY 163 163 50870 1 . GLU 164 164 50870 1 . LYS 165 165 50870 1 . ILE 166 166 50870 1 . SER 167 167 50870 1 . ALA 168 168 50870 1 . THR 169 169 50870 1 . LEU 170 170 50870 1 . LYS 171 171 50870 1 . ARG 172 172 50870 1 . ILE 173 173 50870 1 . LEU 174 174 50870 1 . GLY 175 175 50870 1 . GLU 176 176 50870 1 . GLU 177 177 50870 1 . ALA 178 178 50870 1 . LEU 179 179 50870 1 . ASN 180 180 50870 1 . SER 181 181 50870 1 . LEU 182 182 50870 1 . GLN 183 183 50870 1 . LYS 184 184 50870 1 . THR 185 185 50870 1 . SER 186 186 50870 1 . ALA 187 187 50870 1 . GLU 188 188 50870 1 . LYS 189 189 50870 1 . ARG 190 190 50870 1 . GLU 191 191 50870 1 . ILE 192 192 50870 1 . GLU 193 193 50870 1 . GLU 194 194 50870 1 . LYS 195 195 50870 1 . LEU 196 196 50870 1 . HIS 197 197 50870 1 . LYS 198 198 50870 1 . LEU 199 199 50870 1 . PHE 200 200 50870 1 . SER 201 201 50870 1 . GLN 202 202 50870 1 . ASP 203 203 50870 1 . HIS 204 204 50870 1 . LEU 205 205 50870 1 . VAL 206 206 50870 1 . ILE 207 207 50870 1 . TYR 208 208 50870 1 . LYS 209 209 50870 1 . GLY 210 210 50870 1 . TYR 211 211 50870 1 . VAL 212 212 50870 1 . ASP 213 213 50870 1 . ASP 214 214 50870 1 . PRO 215 215 50870 1 . ARG 216 216 50870 1 . ASN 217 217 50870 1 . THR 218 218 50870 1 . ASP 219 219 50870 1 . ASN 220 220 50870 1 . ALA 221 221 50870 1 . TRP 222 222 50870 1 . MET 223 223 50870 1 . GLU 224 224 50870 1 . THR 225 225 50870 1 . GLU 226 226 50870 1 . ALA 227 227 50870 1 . VAL 228 228 50870 1 . ASN 229 229 50870 1 . TYR 230 230 50870 1 . HIS 231 231 50870 1 . ASP 232 232 50870 1 . GLU 233 233 50870 1 . THR 234 234 50870 1 . GLY 235 235 50870 1 . GLU 236 236 50870 1 . ILE 237 237 50870 1 . MET 238 238 50870 1 . ASP 239 239 50870 1 . ASN 240 240 50870 1 . LEU 241 241 50870 1 . MET 242 242 50870 1 . LEU 243 243 50870 1 . GLU 244 244 50870 1 . ALA 245 245 50870 1 . GLY 246 246 50870 1 . ASP 247 247 50870 1 . ASP 248 248 50870 1 . ALA 249 249 50870 1 . GLY 250 250 50870 1 . LYS 251 251 50870 1 . VAL 252 252 50870 1 . LYS 253 253 50870 1 . TRP 254 254 50870 1 . VAL 255 255 50870 1 . ASP 256 256 50870 1 . ILE 257 257 50870 1 . ASN 258 258 50870 1 . ASP 259 259 50870 1 . LYS 260 260 50870 1 . LEU 261 261 50870 1 . LYS 262 262 50870 1 . LEU 263 263 50870 1 . TYR 264 264 50870 1 . ALA 265 265 50870 1 . SER 266 266 50870 1 . HIS 267 267 50870 1 . SER 268 268 50870 1 . GLN 269 269 50870 1 . PHE 270 270 50870 1 . ILE 271 271 50870 1 . LYS 272 272 50870 1 . LEU 273 273 50870 1 . VAL 274 274 50870 1 . ALA 275 275 50870 1 . GLU 276 276 50870 1 . LYS 277 277 50870 1 . ARG 278 278 50870 1 . ASP 279 279 50870 1 . ALA 280 280 50870 1 . HIS 281 281 50870 1 . TRP 282 282 50870 1 . GLU 283 283 50870 1 . ASN 284 284 50870 1 . LEU 285 285 50870 1 . TYR 286 286 50870 1 . PHE 287 287 50870 1 . GLN 288 288 50870 1 stop_ save_ save_entity_APR _Entity.Sf_category entity _Entity.Sf_framecode entity_APR _Entity.Entry_ID 50870 _Entity.ID 2 _Entity.BMRB_code APR _Entity.Name entity_APR _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID APR _Entity.Nonpolymer_comp_label $chem_comp_APR _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 559.316 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID ADENOSINE-5-DIPHOSPHORIBOSE BMRB 50870 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID ADENOSINE-5-DIPHOSPHORIBOSE BMRB 50870 2 APR 'Three letter code' 50870 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 APR $chem_comp_APR 50870 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50870 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 50870 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 50870 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pET51b . . . 50870 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_APR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_APR _Chem_comp.Entry_ID 50870 _Chem_comp.ID APR _Chem_comp.Provenance PDB _Chem_comp.Name ADENOSINE-5-DIPHOSPHORIBOSE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code APR _Chem_comp.PDB_code APR _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code APR _Chem_comp.Number_atoms_all 59 _Chem_comp.Number_atoms_nh 36 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 ; _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C15 H23 N5 O14 P2' _Chem_comp.Formula_weight 559.316 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1G9Q _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 ; InChI InChI 1.03 50870 APR Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O SMILES_CANONICAL CACTVS 3.341 50870 APR Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH](O)[CH](O)[CH]4O)[CH](O)[CH]3O SMILES CACTVS 3.341 50870 APR O=P(O)(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)OP(=O)(O)OCC4OC(O)C(O)C4O SMILES ACDLabs 10.04 50870 APR SRNWOUGRCWSEMX-KEOHHSTQSA-N InChIKey InChI 1.03 50870 APR c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)O)O)O)O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 50870 APR c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)O)O)O)O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50870 APR stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ; [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5R)-3,4,5-trihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) ; 'SYSTEMATIC NAME' ACDLabs 10.04 50870 APR ; [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [hydroxy-[[(2R,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 50870 APR stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N1 N1 N1 N1 . N . . N 0 . . . 1 Y N . . . . 57.304 . 21.677 . 3.126 . 2.348 -0.932 9.041 1 . 50870 APR C2 C2 C2 C2 . C . . N 0 . . . 1 Y N . . . . 58.333 . 20.780 . 2.780 . 1.265 -1.622 8.731 2 . 50870 APR N3 N3 N3 N3 . N . . N 0 . . . 1 Y N . . . . 58.815 . 19.783 . 3.523 . 0.592 -1.418 7.618 3 . 50870 APR C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . 58.161 . 19.655 . 4.774 . 0.984 -0.493 6.749 4 . 50870 APR C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . 57.100 . 20.441 . 5.267 . 2.128 0.271 7.035 5 . 50870 APR C6 C6 C6 C6 . C . . N 0 . . . 1 Y N . . . . 56.684 . 21.562 . 4.396 . 2.816 0.012 8.233 6 . 50870 APR N6 N6 N6 N6 . N . . N 0 . . . 1 N N . . . . 55.837 . 22.531 . 4.767 . 3.952 0.730 8.566 7 . 50870 APR N7 N7 N7 N7 . N . . N 0 . . . 1 Y N . . . . 56.714 . 19.987 . 6.521 . 2.307 1.124 5.999 8 . 50870 APR C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . 57.592 . 19.016 . 6.814 . 1.365 0.943 5.120 9 . 50870 APR N9 N9 N9 N9 . N . . N 0 . . . 1 Y N . . . . 58.523 . 18.831 . 5.825 . 0.523 -0.044 5.537 10 . 50870 APR C1' C1' C1' C1* . C . . R 0 . . . 1 N N . . . . 59.925 . 18.013 . 5.799 . -0.656 -0.537 4.822 11 . 50870 APR C2' C2' C2' C2* . C . . R 0 . . . 1 N N . . . . 60.873 . 18.577 . 6.883 . -1.902 0.290 5.207 12 . 50870 APR O2' O2' O2' O2* . O . . N 0 . . . 1 N N . . . . 62.159 . 18.740 . 6.323 . -2.672 -0.385 6.202 13 . 50870 APR C3' C3' C3' C3* . C . . S 0 . . . 1 N N . . . . 60.931 . 17.488 . 8.019 . -2.700 0.400 3.886 14 . 50870 APR O3' O3' O3' O3* . O . . N 0 . . . 1 N N . . . . 62.274 . 17.237 . 8.416 . -3.986 -0.206 4.025 15 . 50870 APR O4' O4' O4' O4* . O . . N 0 . . . 1 N N . . . . 59.714 . 16.695 . 6.161 . -0.502 -0.338 3.400 16 . 50870 APR C4' C4' C4' C4* . C . . R 0 . . . 1 N N . . . . 60.320 . 16.270 . 7.470 . -1.842 -0.377 2.863 17 . 50870 APR C5' C5' C5' C5* . C . . N 0 . . . 1 N N . . . . 59.249 . 15.847 . 8.393 . -1.888 0.307 1.496 18 . 50870 APR O5' O5' O5' O5* . O . . N 0 . . . 1 N N . . . . 58.071 . 15.548 . 7.636 . -1.032 -0.386 0.586 19 . 50870 APR PA PA PA PA . P . . S 0 . . . 1 N N . . . . 56.778 . 15.038 . 8.330 . -1.129 0.384 -0.823 20 . 50870 APR O1A O1A O1A O1A . O . . N 0 . . . 1 N N . . . . 56.709 . 13.669 . 8.178 . -0.686 1.786 -0.651 21 . 50870 APR O2A O2A O2A O2A . O . . N 0 . . . 1 N N . . . . 55.711 . 15.657 . 7.705 . -2.652 0.362 -1.343 22 . 50870 APR O3A O3A O3A O3A . O . . N 0 . . . 1 N N . . . . 56.727 . 15.443 . 9.983 . -0.183 -0.348 -1.901 23 . 50870 APR PB PB PB PB . P . . R 0 . . . 1 N N . . . . 56.585 . 16.854 . 10.752 . -0.328 0.470 -3.280 24 . 50870 APR O1B O1B O1B O1B . O . . N 0 . . . 1 N N . . . . 57.185 . 17.940 . 9.929 . 0.101 1.871 -3.069 25 . 50870 APR O2B O2B O2B O2B . O . . N 0 . . . 1 N N . . . . 57.257 . 16.795 . 12.071 . -1.865 0.447 -3.758 26 . 50870 APR O5D O5D O5D RO5* . O . . N 0 . . . 1 N N . . . . 54.938 . 17.195 . 10.904 . 0.595 -0.210 -4.408 27 . 50870 APR C5D C5D C5D RC5* . C . . N 0 . . . 1 N N . . . . 54.343 . 16.628 . 12.167 . 0.423 0.556 -5.601 28 . 50870 APR O4D O4D O4D RO4* . O . . N 0 . . . 1 N N . . . . 54.107 . 19.129 . 12.819 . 0.853 -1.385 -6.996 29 . 50870 APR O1D O1D O1D RO1* . O . . N 0 . . . 1 N N . . . . 52.862 . 20.438 . 11.386 . 0.208 -2.680 -8.863 30 . 50870 APR C1D C1D C1D RC1* . C . . R 0 . . . 1 N N . . . . 52.834 . 19.759 . 12.610 . 1.030 -1.602 -8.412 31 . 50870 APR O2D O2D O2D RO2* . O . . N 0 . . . 1 N N . . . . 50.542 . 19.075 . 13.137 . 1.185 -0.064 -10.319 32 . 50870 APR C2D C2D C2D RC2* . C . . R 0 . . . 1 N N . . . . 51.779 . 18.629 . 12.553 . 0.574 -0.261 -9.042 33 . 50870 APR O3D O3D O3D RO3* . O . . N 0 . . . 1 N N . . . . 51.951 . 17.595 . 14.816 . 2.341 1.326 -8.446 34 . 50870 APR C3D C3D C3D RC3* . C . . S 0 . . . 1 N N . . . . 52.364 . 17.465 . 13.367 . 1.096 0.775 -8.014 35 . 50870 APR C4D C4D C4D RC4* . C . . R 0 . . . 1 N N . . . . 53.842 . 17.623 . 13.261 . 1.279 -0.041 -6.720 36 . 50870 APR H2 H2 H2 H2 . H . . N 0 . . . 1 N N . . . . 58.826 . 20.870 . 1.797 . 0.918 -2.381 9.417 37 . 50870 APR H61 H61 H61 1H6 . H . . N 0 . . . 1 N N . . . . 55.391 . 22.448 . 5.680 . 4.416 0.544 9.397 38 . 50870 APR H62 H62 H62 2H6 . H . . N 0 . . . 1 N N . . . . 55.118 . 22.640 . 4.051 . 4.286 1.415 7.966 39 . 50870 APR H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . 57.553 . 18.439 . 7.753 . 1.265 1.493 4.196 40 . 50870 APR H'1 H'1 H'1 1H* . H . . N 0 . . . 1 N N . . . . 60.348 . 18.101 . 4.771 . -0.819 -1.592 5.042 41 . 50870 APR H'2 H'2 H'2 2H* . H . . N 0 . . . 1 N N . . . . 60.523 . 19.560 . 7.276 . -1.608 1.279 5.559 42 . 50870 APR HO'2 HO'2 HO'2 2HO* . H . . N 0 . . . 0 N N . . . . 62.741 . 19.086 . 6.988 . -3.464 0.149 6.354 43 . 50870 APR H'3 H'3 H'3 3H* . H . . N 0 . . . 1 N N . . . . 60.384 . 17.837 . 8.926 . -2.801 1.443 3.585 44 . 50870 APR HO'3 HO'3 HO'3 3HO* . H . . N 0 . . . 0 N N . . . . 62.309 . 16.580 . 9.101 . -4.474 0.319 4.673 45 . 50870 APR H'4 H'4 H'4 4H* . H . . N 0 . . . 1 N N . . . . 61.043 . 15.432 . 7.339 . -2.189 -1.407 2.782 46 . 50870 APR H5'1 H5'1 H5'1 1H5* . H . . N 0 . . . 0 N N . . . . 59.561 . 14.998 . 9.044 . -2.910 0.293 1.116 47 . 50870 APR H5'2 H5'2 H5'2 2H5* . H . . N 0 . . . 0 N N . . . . 59.058 . 16.598 . 9.194 . -1.552 1.340 1.595 48 . 50870 APR HOA2 HOA2 HOA2 2HOA . H . . N 0 . . . 0 N N . . . . 54.920 . 15.345 . 8.129 . -2.901 -0.566 -1.442 49 . 50870 APR HOB2 HOB2 HOB2 2HOB . H . . N 0 . . . 0 N N . . . . 57.173 . 17.625 . 12.523 . -2.105 -0.480 -3.884 50 . 50870 APR H5R1 H5R1 H5R1 1H5R . H . . N 0 . . . 0 N N . . . . 53.512 . 15.935 . 11.898 . -0.625 0.539 -5.897 51 . 50870 APR H5R2 H5R2 H5R2 2H5R . H . . N 0 . . . 0 N N . . . . 55.071 . 15.919 . 12.626 . 0.732 1.586 -5.418 52 . 50870 APR HOR1 HOR1 HOR1 1HOR . H . . N 0 . . . 0 N N . . . . 52.019 . 20.854 . 11.247 . 0.495 -3.469 -8.385 53 . 50870 APR HR'1 HR'1 HR'1 1HR* . H . . N 0 . . . 0 N N . . . . 52.595 . 20.484 . 13.422 . 2.078 -1.797 -8.642 54 . 50870 APR HOR2 HOR2 HOR2 2HOR . H . . N 0 . . . 0 N N . . . . 49.894 . 18.381 . 13.102 . 0.892 -0.792 -10.884 55 . 50870 APR HR'2 HR'2 HR'2 2HR* . H . . N 0 . . . 0 N N . . . . 51.559 . 18.323 . 11.503 . -0.512 -0.219 -9.122 56 . 50870 APR HOR3 HOR3 HOR3 3HOR . H . . N 0 . . . 0 N N . . . . 52.312 . 16.875 . 15.319 . 2.172 1.772 -9.288 57 . 50870 APR HR'3 HR'3 HR'3 3HR* . H . . N 0 . . . 0 N N . . . . 52.011 . 16.474 . 12.994 . 0.361 1.567 -7.864 58 . 50870 APR HR'4 HR'4 HR'4 4HR* . H . . N 0 . . . 0 N N . . . . 54.373 . 17.409 . 14.217 . 2.329 -0.038 -6.425 59 . 50870 APR stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N1 C2 Y N 1 . 50870 APR 2 . DOUB N1 C6 Y N 2 . 50870 APR 3 . DOUB C2 N3 Y N 3 . 50870 APR 4 . SING C2 H2 N N 4 . 50870 APR 5 . SING N3 C4 Y N 5 . 50870 APR 6 . DOUB C4 C5 Y N 6 . 50870 APR 7 . SING C4 N9 Y N 7 . 50870 APR 8 . SING C5 C6 Y N 8 . 50870 APR 9 . SING C5 N7 Y N 9 . 50870 APR 10 . SING C6 N6 N N 10 . 50870 APR 11 . SING N6 H61 N N 11 . 50870 APR 12 . SING N6 H62 N N 12 . 50870 APR 13 . DOUB N7 C8 Y N 13 . 50870 APR 14 . SING C8 N9 Y N 14 . 50870 APR 15 . SING C8 H8 N N 15 . 50870 APR 16 . SING N9 C1' N N 16 . 50870 APR 17 . SING C1' C2' N N 17 . 50870 APR 18 . SING C1' O4' N N 18 . 50870 APR 19 . SING C1' H'1 N N 19 . 50870 APR 20 . SING C2' O2' N N 20 . 50870 APR 21 . SING C2' C3' N N 21 . 50870 APR 22 . SING C2' H'2 N N 22 . 50870 APR 23 . SING O2' HO'2 N N 23 . 50870 APR 24 . SING C3' O3' N N 24 . 50870 APR 25 . SING C3' C4' N N 25 . 50870 APR 26 . SING C3' H'3 N N 26 . 50870 APR 27 . SING O3' HO'3 N N 27 . 50870 APR 28 . SING O4' C4' N N 28 . 50870 APR 29 . SING C4' C5' N N 29 . 50870 APR 30 . SING C4' H'4 N N 30 . 50870 APR 31 . SING C5' O5' N N 31 . 50870 APR 32 . SING C5' H5'1 N N 32 . 50870 APR 33 . SING C5' H5'2 N N 33 . 50870 APR 34 . SING O5' PA N N 34 . 50870 APR 35 . DOUB PA O1A N N 35 . 50870 APR 36 . SING PA O2A N N 36 . 50870 APR 37 . SING PA O3A N N 37 . 50870 APR 38 . SING O2A HOA2 N N 38 . 50870 APR 39 . SING O3A PB N N 39 . 50870 APR 40 . DOUB PB O1B N N 40 . 50870 APR 41 . SING PB O2B N N 41 . 50870 APR 42 . SING PB O5D N N 42 . 50870 APR 43 . SING O2B HOB2 N N 43 . 50870 APR 44 . SING O5D C5D N N 44 . 50870 APR 45 . SING C5D C4D N N 45 . 50870 APR 46 . SING C5D H5R1 N N 46 . 50870 APR 47 . SING C5D H5R2 N N 47 . 50870 APR 48 . SING O4D C1D N N 48 . 50870 APR 49 . SING O4D C4D N N 49 . 50870 APR 50 . SING O1D C1D N N 50 . 50870 APR 51 . SING O1D HOR1 N N 51 . 50870 APR 52 . SING C1D C2D N N 52 . 50870 APR 53 . SING C1D HR'1 N N 53 . 50870 APR 54 . SING O2D C2D N N 54 . 50870 APR 55 . SING O2D HOR2 N N 55 . 50870 APR 56 . SING C2D C3D N N 56 . 50870 APR 57 . SING C2D HR'2 N N 57 . 50870 APR 58 . SING O3D C3D N N 58 . 50870 APR 59 . SING O3D HOR3 N N 59 . 50870 APR 60 . SING C3D C4D N N 60 . 50870 APR 61 . SING C3D HR'3 N N 61 . 50870 APR 62 . SING C4D HR'4 N N 62 . 50870 APR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50870 _Sample.ID 1 _Sample.Name triple-labeled _Sample.Type solution _Sample.Sub_type . _Sample.Details '233 uM 2H/13C/15N labelled NUDT9 + 1 mM ADPR' _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 NUDT9 '[U-13C; U-15N; U-2H]' . . 1 $entity_1 . . 233 . . uM . . . . 50870 1 2 'ADP ribose' 'natural abundance' . . . . . . 1 . . mM . . . . 50870 1 3 D2O '[U-99% 2H]' . . . . . . 5 . . % . . . . 50870 1 4 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 50870 1 5 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 50870 1 6 'calcium chloride' 'natural abundance' . . . . . . 5 . . mM . . . . 50870 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 50870 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'triple labeled complex' _Sample_condition_list.Details '2H,13C,15N triple labelled NUDT9 + ADPR' 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' 174 . mM 50870 1 pH 7.5 . pH 50870 1 pressure 1 . atm 50870 1 temperature 298 . K 50870 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50870 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.6.0 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50870 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50870 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50870 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50870 _Software.ID 3 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version 1.3 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 50870 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 50870 _Software.ID 4 _Software.Type . _Software.Name MARS _Software.Version 1.1 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50870 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 50870 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker AV700' _NMR_spectrometer.Details 'TCI cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance II+' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 50870 _Experiment_list.ID 1 _Experiment_list.Details ; The experiments 2, 3, and 4 are TROSY version: 2 '3D trHNCACO'; 3 '3D trHNCA'; 4 '3D trHNCACB'. ; 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 BEST-TROSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50870 1 2 '3D trHNCACO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50870 1 3 '3D trHNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50870 1 4 '3D trHNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50870 1 5 '3D trHNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50870 1 6 '3D trHN(COCA)CB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50870 1 7 '3D trHN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50870 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 50870 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'externally referenced' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 external indirect 0.251449530 . . . . . 50870 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 external direct 1 . . . . . 50870 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 external indirect 0.101329118 . . . . . 50870 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 50870 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'backbone assignments' _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 BEST-TROSY' . . . 50870 1 2 '3D trHNCACO' . . . 50870 1 3 '3D trHNCA' . . . 50870 1 4 '3D trHNCACB' . . . 50870 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 3 $software_3 . . 50870 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 3 3 ASN C C 13 174.838 0.06 . 1 . . . . . 60 ASN C . 50870 1 2 . 1 . 1 3 3 ASN CA C 13 52.788 0.12 . 1 . . . . . 60 ASN CA . 50870 1 3 . 1 . 1 3 3 ASN CB C 13 38.608 0.12 . 1 . . . . . 60 ASN CB . 50870 1 4 . 1 . 1 4 4 SER H H 1 8.082 0.01 . 1 . . . . . 61 SER H . 50870 1 5 . 1 . 1 4 4 SER C C 13 174.312 0.06 . 1 . . . . . 61 SER C . 50870 1 6 . 1 . 1 4 4 SER CA C 13 57.521 0.12 . 1 . . . . . 61 SER CA . 50870 1 7 . 1 . 1 4 4 SER CB C 13 63.477 0.12 . 1 . . . . . 61 SER CB . 50870 1 8 . 1 . 1 4 4 SER N N 15 116.578 0.07 . 1 . . . . . 61 SER N . 50870 1 9 . 1 . 1 5 5 HIS H H 1 8.461 0.01 . 1 . . . . . 62 HIS H . 50870 1 10 . 1 . 1 5 5 HIS C C 13 174.626 0.06 . 1 . . . . . 62 HIS C . 50870 1 11 . 1 . 1 5 5 HIS CA C 13 55.194 0.12 . 1 . . . . . 62 HIS CA . 50870 1 12 . 1 . 1 5 5 HIS CB C 13 30.383 0.12 . 1 . . . . . 62 HIS CB . 50870 1 13 . 1 . 1 5 5 HIS N N 15 121.252 0.07 . 1 . . . . . 62 HIS N . 50870 1 14 . 1 . 1 6 6 ASN H H 1 9.403 0.01 . 1 . . . . . 63 ASN H . 50870 1 15 . 1 . 1 6 6 ASN C C 13 176.896 0.06 . 1 . . . . . 63 ASN C . 50870 1 16 . 1 . 1 6 6 ASN CA C 13 54.767 0.12 . 1 . . . . . 63 ASN CA . 50870 1 17 . 1 . 1 6 6 ASN CB C 13 41.285 0.12 . 1 . . . . . 63 ASN CB . 50870 1 18 . 1 . 1 6 6 ASN N N 15 121.913 0.07 . 1 . . . . . 63 ASN N . 50870 1 19 . 1 . 1 7 7 LYS H H 1 10.285 0.01 . 1 . . . . . 64 LYS H . 50870 1 20 . 1 . 1 7 7 LYS C C 13 180.813 0.06 . 1 . . . . . 64 LYS C . 50870 1 21 . 1 . 1 7 7 LYS CA C 13 58.433 0.12 . 1 . . . . . 64 LYS CA . 50870 1 22 . 1 . 1 7 7 LYS CB C 13 29.296 0.12 . 1 . . . . . 64 LYS CB . 50870 1 23 . 1 . 1 7 7 LYS N N 15 127.190 0.07 . 1 . . . . . 64 LYS N . 50870 1 24 . 1 . 1 8 8 ALA H H 1 9.454 0.01 . 1 . . . . . 65 ALA H . 50870 1 25 . 1 . 1 8 8 ALA C C 13 173.362 0.06 . 1 . . . . . 65 ALA C . 50870 1 26 . 1 . 1 8 8 ALA CA C 13 52.808 0.12 . 1 . . . . . 65 ALA CA . 50870 1 27 . 1 . 1 8 8 ALA CB C 13 18.084 0.12 . 1 . . . . . 65 ALA CB . 50870 1 28 . 1 . 1 8 8 ALA N N 15 123.931 0.07 . 1 . . . . . 65 ALA N . 50870 1 29 . 1 . 1 9 9 ARG H H 1 6.698 0.01 . 1 . . . . . 66 ARG H . 50870 1 30 . 1 . 1 9 9 ARG C C 13 176.513 0.06 . 1 . . . . . 66 ARG C . 50870 1 31 . 1 . 1 9 9 ARG CA C 13 54.456 0.12 . 1 . . . . . 66 ARG CA . 50870 1 32 . 1 . 1 9 9 ARG CB C 13 30.150 0.12 . 1 . . . . . 66 ARG CB . 50870 1 33 . 1 . 1 9 9 ARG N N 15 109.651 0.07 . 1 . . . . . 66 ARG N . 50870 1 34 . 1 . 1 10 10 THR H H 1 7.532 0.01 . 1 . . . . . 67 THR H . 50870 1 35 . 1 . 1 10 10 THR C C 13 173.423 0.06 . 1 . . . . . 67 THR C . 50870 1 36 . 1 . 1 10 10 THR CA C 13 64.524 0.12 . 1 . . . . . 67 THR CA . 50870 1 37 . 1 . 1 10 10 THR CB C 13 70.266 0.12 . 1 . . . . . 67 THR CB . 50870 1 38 . 1 . 1 10 10 THR N N 15 116.650 0.07 . 1 . . . . . 67 THR N . 50870 1 39 . 1 . 1 11 11 SER H H 1 8.474 0.01 . 1 . . . . . 68 SER H . 50870 1 40 . 1 . 1 11 11 SER C C 13 173.129 0.06 . 1 . . . . . 68 SER C . 50870 1 41 . 1 . 1 11 11 SER CA C 13 55.388 0.12 . 1 . . . . . 68 SER CA . 50870 1 42 . 1 . 1 11 11 SER CB C 13 65.223 0.12 . 1 . . . . . 68 SER CB . 50870 1 43 . 1 . 1 11 11 SER N N 15 121.457 0.07 . 1 . . . . . 68 SER N . 50870 1 44 . 1 . 1 14 14 PRO C C 13 174.927 0.06 . 1 . . . . . 71 PRO C . 50870 1 45 . 1 . 1 14 14 PRO CA C 13 64.369 0.12 . 1 . . . . . 71 PRO CA . 50870 1 46 . 1 . 1 14 14 PRO CB C 13 30.965 0.12 . 1 . . . . . 71 PRO CB . 50870 1 47 . 1 . 1 15 15 GLY H H 1 8.441 0.01 . 1 . . . . . 72 GLY H . 50870 1 48 . 1 . 1 15 15 GLY C C 13 173.902 0.06 . 1 . . . . . 72 GLY C . 50870 1 49 . 1 . 1 15 15 GLY CA C 13 45.320 0.12 . 1 . . . . . 72 GLY CA . 50870 1 50 . 1 . 1 15 15 GLY N N 15 110.185 0.07 . 1 . . . . . 72 GLY N . 50870 1 51 . 1 . 1 16 16 SER H H 1 8.369 0.01 . 1 . . . . . 73 SER H . 50870 1 52 . 1 . 1 16 16 SER C C 13 172.623 0.06 . 1 . . . . . 73 SER C . 50870 1 53 . 1 . 1 16 16 SER CA C 13 57.056 0.12 . 1 . . . . . 73 SER CA . 50870 1 54 . 1 . 1 16 16 SER CB C 13 68.132 0.12 . 1 . . . . . 73 SER CB . 50870 1 55 . 1 . 1 16 16 SER N N 15 117.714 0.07 . 1 . . . . . 73 SER N . 50870 1 56 . 1 . 1 17 17 LYS H H 1 8.477 0.01 . 1 . . . . . 74 LYS H . 50870 1 57 . 1 . 1 17 17 LYS C C 13 176.917 0.06 . 1 . . . . . 74 LYS C . 50870 1 58 . 1 . 1 17 17 LYS CA C 13 54.127 0.12 . 1 . . . . . 74 LYS CA . 50870 1 59 . 1 . 1 17 17 LYS CB C 13 30.965 0.12 . 1 . . . . . 74 LYS CB . 50870 1 60 . 1 . 1 17 17 LYS N N 15 117.565 0.07 . 1 . . . . . 74 LYS N . 50870 1 61 . 1 . 1 18 18 VAL H H 1 8.492 0.01 . 1 . . . . . 75 VAL H . 50870 1 62 . 1 . 1 18 18 VAL C C 13 174.859 0.06 . 1 . . . . . 75 VAL C . 50870 1 63 . 1 . 1 18 18 VAL CA C 13 63.166 0.12 . 1 . . . . . 75 VAL CA . 50870 1 64 . 1 . 1 18 18 VAL CB C 13 31.120 0.12 . 1 . . . . . 75 VAL CB . 50870 1 65 . 1 . 1 18 18 VAL N N 15 125.044 0.07 . 1 . . . . . 75 VAL N . 50870 1 66 . 1 . 1 19 19 GLU H H 1 8.174 0.01 . 1 . . . . . 76 GLU H . 50870 1 67 . 1 . 1 19 19 GLU C C 13 177.094 0.06 . 1 . . . . . 76 GLU C . 50870 1 68 . 1 . 1 19 19 GLU CA C 13 54.806 0.12 . 1 . . . . . 76 GLU CA . 50870 1 69 . 1 . 1 19 19 GLU CB C 13 29.025 0.12 . 1 . . . . . 76 GLU CB . 50870 1 70 . 1 . 1 19 19 GLU N N 15 127.424 0.07 . 1 . . . . . 76 GLU N . 50870 1 71 . 1 . 1 20 20 ARG H H 1 8.126 0.01 . 1 . . . . . 77 ARG H . 50870 1 72 . 1 . 1 20 20 ARG C C 13 178.188 0.06 . 1 . . . . . 77 ARG C . 50870 1 73 . 1 . 1 20 20 ARG CA C 13 55.620 0.12 . 1 . . . . . 77 ARG CA . 50870 1 74 . 1 . 1 20 20 ARG CB C 13 31.042 0.12 . 1 . . . . . 77 ARG CB . 50870 1 75 . 1 . 1 20 20 ARG N N 15 121.744 0.07 . 1 . . . . . 77 ARG N . 50870 1 76 . 1 . 1 21 21 SER H H 1 8.777 0.01 . 1 . . . . . 78 SER H . 50870 1 77 . 1 . 1 21 21 SER C C 13 174.148 0.06 . 1 . . . . . 78 SER C . 50870 1 78 . 1 . 1 21 21 SER CA C 13 58.996 0.12 . 1 . . . . . 78 SER CA . 50870 1 79 . 1 . 1 21 21 SER CB C 13 62.119 0.12 . 1 . . . . . 78 SER CB . 50870 1 80 . 1 . 1 21 21 SER N N 15 119.500 0.07 . 1 . . . . . 78 SER N . 50870 1 81 . 1 . 1 22 22 GLN H H 1 8.696 0.01 . 1 . . . . . 79 GLN H . 50870 1 82 . 1 . 1 22 22 GLN C C 13 176.329 0.06 . 1 . . . . . 79 GLN C . 50870 1 83 . 1 . 1 22 22 GLN CA C 13 56.959 0.12 . 1 . . . . . 79 GLN CA . 50870 1 84 . 1 . 1 22 22 GLN CB C 13 28.210 0.12 . 1 . . . . . 79 GLN CB . 50870 1 85 . 1 . 1 22 22 GLN N N 15 125.385 0.07 . 1 . . . . . 79 GLN N . 50870 1 86 . 1 . 1 23 23 VAL H H 1 8.616 0.01 . 1 . . . . . 80 VAL H . 50870 1 87 . 1 . 1 23 23 VAL C C 13 173.232 0.06 . 1 . . . . . 80 VAL C . 50870 1 88 . 1 . 1 23 23 VAL CA C 13 58.879 0.12 . 1 . . . . . 80 VAL CA . 50870 1 89 . 1 . 1 23 23 VAL CB C 13 33.370 0.12 . 1 . . . . . 80 VAL CB . 50870 1 90 . 1 . 1 23 23 VAL N N 15 126.365 0.07 . 1 . . . . . 80 VAL N . 50870 1 91 . 1 . 1 25 25 ASN C C 13 177.511 0.06 . 1 . . . . . 82 ASN C . 50870 1 92 . 1 . 1 25 25 ASN CA C 13 56.047 0.12 . 1 . . . . . 82 ASN CA . 50870 1 93 . 1 . 1 25 25 ASN CB C 13 36.940 0.12 . 1 . . . . . 82 ASN CB . 50870 1 94 . 1 . 1 26 26 GLU H H 1 9.402 0.01 . 1 . . . . . 83 GLU H . 50870 1 95 . 1 . 1 26 26 GLU C C 13 176.773 0.06 . 1 . . . . . 83 GLU C . 50870 1 96 . 1 . 1 26 26 GLU CA C 13 57.948 0.12 . 1 . . . . . 83 GLU CA . 50870 1 97 . 1 . 1 26 26 GLU CB C 13 27.473 0.12 . 1 . . . . . 83 GLU CB . 50870 1 98 . 1 . 1 26 26 GLU N N 15 116.631 0.07 . 1 . . . . . 83 GLU N . 50870 1 99 . 1 . 1 27 27 LYS H H 1 7.625 0.01 . 1 . . . . . 84 LYS H . 50870 1 100 . 1 . 1 27 27 LYS C C 13 174.558 0.06 . 1 . . . . . 84 LYS C . 50870 1 101 . 1 . 1 27 27 LYS CA C 13 53.719 0.12 . 1 . . . . . 84 LYS CA . 50870 1 102 . 1 . 1 27 27 LYS CB C 13 32.982 0.12 . 1 . . . . . 84 LYS CB . 50870 1 103 . 1 . 1 27 27 LYS N N 15 117.367 0.07 . 1 . . . . . 84 LYS N . 50870 1 104 . 1 . 1 28 28 VAL H H 1 6.873 0.01 . 1 . . . . . 85 VAL H . 50870 1 105 . 1 . 1 28 28 VAL C C 13 176.322 0.06 . 1 . . . . . 85 VAL C . 50870 1 106 . 1 . 1 28 28 VAL CA C 13 65.785 0.12 . 1 . . . . . 85 VAL CA . 50870 1 107 . 1 . 1 28 28 VAL CB C 13 31.585 0.12 . 1 . . . . . 85 VAL CB . 50870 1 108 . 1 . 1 28 28 VAL N N 15 120.789 0.07 . 1 . . . . . 85 VAL N . 50870 1 109 . 1 . 1 29 29 GLY H H 1 8.075 0.01 . 1 . . . . . 86 GLY H . 50870 1 110 . 1 . 1 29 29 GLY C C 13 175.570 0.06 . 1 . . . . . 86 GLY C . 50870 1 111 . 1 . 1 29 29 GLY CA C 13 45.688 0.12 . 1 . . . . . 86 GLY CA . 50870 1 112 . 1 . 1 29 29 GLY N N 15 103.708 0.07 . 1 . . . . . 86 GLY N . 50870 1 113 . 1 . 1 30 30 TRP H H 1 7.683 0.01 . 1 . . . . . 87 TRP H . 50870 1 114 . 1 . 1 30 30 TRP C C 13 177.245 0.06 . 1 . . . . . 87 TRP C . 50870 1 115 . 1 . 1 30 30 TRP CA C 13 58.569 0.12 . 1 . . . . . 87 TRP CA . 50870 1 116 . 1 . 1 30 30 TRP CB C 13 29.335 0.12 . 1 . . . . . 87 TRP CB . 50870 1 117 . 1 . 1 30 30 TRP N N 15 123.571 0.07 . 1 . . . . . 87 TRP N . 50870 1 118 . 1 . 1 31 31 LEU H H 1 8.017 0.01 . 1 . . . . . 88 LEU H . 50870 1 119 . 1 . 1 31 31 LEU C C 13 178.188 0.06 . 1 . . . . . 88 LEU C . 50870 1 120 . 1 . 1 31 31 LEU CA C 13 55.640 0.12 . 1 . . . . . 88 LEU CA . 50870 1 121 . 1 . 1 31 31 LEU CB C 13 40.354 0.12 . 1 . . . . . 88 LEU CB . 50870 1 122 . 1 . 1 31 31 LEU N N 15 115.930 0.07 . 1 . . . . . 88 LEU N . 50870 1 123 . 1 . 1 32 32 VAL H H 1 7.759 0.01 . 1 . . . . . 89 VAL H . 50870 1 124 . 1 . 1 32 32 VAL C C 13 175.160 0.06 . 1 . . . . . 89 VAL C . 50870 1 125 . 1 . 1 32 32 VAL CA C 13 62.138 0.12 . 1 . . . . . 89 VAL CA . 50870 1 126 . 1 . 1 32 32 VAL CB C 13 30.616 0.12 . 1 . . . . . 89 VAL CB . 50870 1 127 . 1 . 1 32 32 VAL N N 15 122.976 0.07 . 1 . . . . . 89 VAL N . 50870 1 128 . 1 . 1 33 33 GLU H H 1 8.498 0.01 . 1 . . . . . 90 GLU H . 50870 1 129 . 1 . 1 33 33 GLU C C 13 176.424 0.06 . 1 . . . . . 90 GLU C . 50870 1 130 . 1 . 1 33 33 GLU CA C 13 56.939 0.12 . 1 . . . . . 90 GLU CA . 50870 1 131 . 1 . 1 33 33 GLU CB C 13 29.219 0.12 . 1 . . . . . 90 GLU CB . 50870 1 132 . 1 . 1 33 33 GLU N N 15 129.548 0.07 . 1 . . . . . 90 GLU N . 50870 1 133 . 1 . 1 34 34 TRP H H 1 9.313 0.01 . 1 . . . . . 91 TRP H . 50870 1 134 . 1 . 1 34 34 TRP C C 13 175.720 0.06 . 1 . . . . . 91 TRP C . 50870 1 135 . 1 . 1 34 34 TRP CA C 13 53.855 0.12 . 1 . . . . . 91 TRP CA . 50870 1 136 . 1 . 1 34 34 TRP CB C 13 27.279 0.12 . 1 . . . . . 91 TRP CB . 50870 1 137 . 1 . 1 34 34 TRP N N 15 127.184 0.07 . 1 . . . . . 91 TRP N . 50870 1 138 . 1 . 1 35 35 GLN C C 13 177.033 0.06 . 1 . . . . . 92 GLN C . 50870 1 139 . 1 . 1 35 35 GLN CA C 13 58.879 0.12 . 1 . . . . . 92 GLN CA . 50870 1 140 . 1 . 1 35 35 GLN CB C 13 27.589 0.12 . 1 . . . . . 92 GLN CB . 50870 1 141 . 1 . 1 36 36 ASP H H 1 7.952 0.01 . 1 . . . . . 93 ASP H . 50870 1 142 . 1 . 1 36 36 ASP C C 13 174.250 0.06 . 1 . . . . . 93 ASP C . 50870 1 143 . 1 . 1 36 36 ASP CA C 13 52.963 0.12 . 1 . . . . . 93 ASP CA . 50870 1 144 . 1 . 1 36 36 ASP CB C 13 39.306 0.12 . 1 . . . . . 93 ASP CB . 50870 1 145 . 1 . 1 36 36 ASP N N 15 114.807 0.07 . 1 . . . . . 93 ASP N . 50870 1 146 . 1 . 1 37 37 TYR H H 1 6.226 0.01 . 1 . . . . . 94 TYR H . 50870 1 147 . 1 . 1 37 37 TYR C C 13 174.941 0.06 . 1 . . . . . 94 TYR C . 50870 1 148 . 1 . 1 37 37 TYR CA C 13 56.707 0.12 . 1 . . . . . 94 TYR CA . 50870 1 149 . 1 . 1 37 37 TYR CB C 13 36.940 0.12 . 1 . . . . . 94 TYR CB . 50870 1 150 . 1 . 1 37 37 TYR N N 15 121.241 0.07 . 1 . . . . . 94 TYR N . 50870 1 151 . 1 . 1 38 38 LYS H H 1 8.221 0.01 . 1 . . . . . 95 LYS H . 50870 1 152 . 1 . 1 38 38 LYS C C 13 172.343 0.06 . 1 . . . . . 95 LYS C . 50870 1 153 . 1 . 1 38 38 LYS CA C 13 52.691 0.12 . 1 . . . . . 95 LYS CA . 50870 1 154 . 1 . 1 38 38 LYS CB C 13 31.818 0.12 . 1 . . . . . 95 LYS CB . 50870 1 155 . 1 . 1 38 38 LYS N N 15 131.780 0.07 . 1 . . . . . 95 LYS N . 50870 1 156 . 1 . 1 39 39 PRO C C 13 175.754 0.06 . 1 . . . . . 96 PRO C . 50870 1 157 . 1 . 1 39 39 PRO CA C 13 61.750 0.12 . 1 . . . . . 96 PRO CA . 50870 1 158 . 1 . 1 39 39 PRO CB C 13 31.236 0.12 . 1 . . . . . 96 PRO CB . 50870 1 159 . 1 . 1 40 40 VAL H H 1 7.078 0.01 . 1 . . . . . 97 VAL H . 50870 1 160 . 1 . 1 40 40 VAL C C 13 173.970 0.06 . 1 . . . . . 97 VAL C . 50870 1 161 . 1 . 1 40 40 VAL CA C 13 60.936 0.12 . 1 . . . . . 97 VAL CA . 50870 1 162 . 1 . 1 40 40 VAL CB C 13 32.788 0.12 . 1 . . . . . 97 VAL CB . 50870 1 163 . 1 . 1 40 40 VAL N N 15 121.085 0.07 . 1 . . . . . 97 VAL N . 50870 1 164 . 1 . 1 41 41 GLU H H 1 8.380 0.01 . 1 . . . . . 98 GLU H . 50870 1 165 . 1 . 1 41 41 GLU C C 13 176.151 0.06 . 1 . . . . . 98 GLU C . 50870 1 166 . 1 . 1 41 41 GLU CA C 13 54.806 0.12 . 1 . . . . . 98 GLU CA . 50870 1 167 . 1 . 1 41 41 GLU CB C 13 29.723 0.12 . 1 . . . . . 98 GLU CB . 50870 1 168 . 1 . 1 41 41 GLU N N 15 127.033 0.07 . 1 . . . . . 98 GLU N . 50870 1 169 . 1 . 1 42 42 TYR H H 1 9.110 0.01 . 1 . . . . . 99 TYR H . 50870 1 170 . 1 . 1 42 42 TYR C C 13 173.574 0.06 . 1 . . . . . 99 TYR C . 50870 1 171 . 1 . 1 42 42 TYR CA C 13 58.821 0.12 . 1 . . . . . 99 TYR CA . 50870 1 172 . 1 . 1 42 42 TYR CB C 13 40.780 0.12 . 1 . . . . . 99 TYR CB . 50870 1 173 . 1 . 1 42 42 TYR N N 15 128.064 0.07 . 1 . . . . . 99 TYR N . 50870 1 174 . 1 . 1 43 43 THR H H 1 7.316 0.01 . 1 . . . . . 100 THR H . 50870 1 175 . 1 . 1 43 43 THR C C 13 170.573 0.06 . 1 . . . . . 100 THR C . 50870 1 176 . 1 . 1 43 43 THR CA C 13 61.867 0.12 . 1 . . . . . 100 THR CA . 50870 1 177 . 1 . 1 43 43 THR CB C 13 71.236 0.12 . 1 . . . . . 100 THR CB . 50870 1 178 . 1 . 1 43 43 THR N N 15 124.225 0.07 . 1 . . . . . 100 THR N . 50870 1 179 . 1 . 1 44 44 ALA H H 1 8.172 0.01 . 1 . . . . . 101 ALA H . 50870 1 180 . 1 . 1 44 44 ALA C C 13 179.254 0.06 . 1 . . . . . 101 ALA C . 50870 1 181 . 1 . 1 44 44 ALA CA C 13 51.411 0.12 . 1 . . . . . 101 ALA CA . 50870 1 182 . 1 . 1 44 44 ALA CB C 13 19.248 0.12 . 1 . . . . . 101 ALA CB . 50870 1 183 . 1 . 1 44 44 ALA N N 15 128.199 0.07 . 1 . . . . . 101 ALA N . 50870 1 184 . 1 . 1 45 45 VAL H H 1 8.696 0.01 . 1 . . . . . 102 VAL H . 50870 1 185 . 1 . 1 45 45 VAL C C 13 177.853 0.06 . 1 . . . . . 102 VAL C . 50870 1 186 . 1 . 1 45 45 VAL CA C 13 65.708 0.12 . 1 . . . . . 102 VAL CA . 50870 1 187 . 1 . 1 45 45 VAL CB C 13 30.810 0.12 . 1 . . . . . 102 VAL CB . 50870 1 188 . 1 . 1 45 45 VAL N N 15 121.164 0.07 . 1 . . . . . 102 VAL N . 50870 1 189 . 1 . 1 46 46 SER H H 1 7.905 0.01 . 1 . . . . . 103 SER H . 50870 1 190 . 1 . 1 46 46 SER C C 13 175.874 0.06 . 1 . . . . . 103 SER C . 50870 1 191 . 1 . 1 46 46 SER CA C 13 59.772 0.12 . 1 . . . . . 103 SER CA . 50870 1 192 . 1 . 1 46 46 SER CB C 13 61.343 0.12 . 1 . . . . . 103 SER CB . 50870 1 193 . 1 . 1 46 46 SER N N 15 112.551 0.07 . 1 . . . . . 103 SER N . 50870 1 194 . 1 . 1 47 47 VAL H H 1 6.738 0.01 . 1 . . . . . 104 VAL H . 50870 1 195 . 1 . 1 47 47 VAL C C 13 179.521 0.06 . 1 . . . . . 104 VAL C . 50870 1 196 . 1 . 1 47 47 VAL CA C 13 64.738 0.12 . 1 . . . . . 104 VAL CA . 50870 1 197 . 1 . 1 47 47 VAL CB C 13 31.508 0.12 . 1 . . . . . 104 VAL CB . 50870 1 198 . 1 . 1 47 47 VAL N N 15 122.472 0.07 . 1 . . . . . 104 VAL N . 50870 1 199 . 1 . 1 48 48 LEU H H 1 7.670 0.01 . 1 . . . . . 105 LEU H . 50870 1 200 . 1 . 1 48 48 LEU C C 13 177.703 0.06 . 1 . . . . . 105 LEU C . 50870 1 201 . 1 . 1 48 48 LEU CA C 13 56.183 0.12 . 1 . . . . . 105 LEU CA . 50870 1 202 . 1 . 1 48 48 LEU CB C 13 40.392 0.12 . 1 . . . . . 105 LEU CB . 50870 1 203 . 1 . 1 48 48 LEU N N 15 121.317 0.07 . 1 . . . . . 105 LEU N . 50870 1 204 . 1 . 1 49 49 ALA H H 1 7.369 0.01 . 1 . . . . . 106 ALA H . 50870 1 205 . 1 . 1 49 49 ALA C C 13 177.648 0.06 . 1 . . . . . 106 ALA C . 50870 1 206 . 1 . 1 49 49 ALA CA C 13 52.594 0.12 . 1 . . . . . 106 ALA CA . 50870 1 207 . 1 . 1 49 49 ALA CB C 13 17.425 0.12 . 1 . . . . . 106 ALA CB . 50870 1 208 . 1 . 1 49 49 ALA N N 15 119.275 0.07 . 1 . . . . . 106 ALA N . 50870 1 209 . 1 . 1 50 50 GLY H H 1 7.293 0.01 . 1 . . . . . 107 GLY H . 50870 1 210 . 1 . 1 50 50 GLY C C 13 171.810 0.06 . 1 . . . . . 107 GLY C . 50870 1 211 . 1 . 1 50 50 GLY CA C 13 47.318 0.12 . 1 . . . . . 107 GLY CA . 50870 1 212 . 1 . 1 50 50 GLY N N 15 106.534 0.07 . 1 . . . . . 107 GLY N . 50870 1 213 . 1 . 1 52 52 ARG C C 13 175.843 0.06 . 1 . . . . . 109 ARG C . 50870 1 214 . 1 . 1 52 52 ARG CA C 13 58.123 0.12 . 1 . . . . . 109 ARG CA . 50870 1 215 . 1 . 1 52 52 ARG CB C 13 28.947 0.12 . 1 . . . . . 109 ARG CB . 50870 1 216 . 1 . 1 53 53 TRP H H 1 6.146 0.01 . 1 . . . . . 110 TRP H . 50870 1 217 . 1 . 1 53 53 TRP C C 13 174.011 0.06 . 1 . . . . . 110 TRP C . 50870 1 218 . 1 . 1 53 53 TRP CA C 13 52.827 0.12 . 1 . . . . . 110 TRP CA . 50870 1 219 . 1 . 1 53 53 TRP CB C 13 29.025 0.12 . 1 . . . . . 110 TRP CB . 50870 1 220 . 1 . 1 53 53 TRP N N 15 112.698 0.07 . 1 . . . . . 110 TRP N . 50870 1 221 . 1 . 1 54 54 ALA H H 1 7.031 0.01 . 1 . . . . . 111 ALA H . 50870 1 222 . 1 . 1 54 54 ALA C C 13 177.539 0.06 . 1 . . . . . 111 ALA C . 50870 1 223 . 1 . 1 54 54 ALA CA C 13 48.928 0.12 . 1 . . . . . 111 ALA CA . 50870 1 224 . 1 . 1 54 54 ALA CB C 13 20.761 0.12 . 1 . . . . . 111 ALA CB . 50870 1 225 . 1 . 1 54 54 ALA N N 15 120.310 0.07 . 1 . . . . . 111 ALA N . 50870 1 226 . 1 . 1 55 55 ASP H H 1 7.873 0.01 . 1 . . . . . 112 ASP H . 50870 1 227 . 1 . 1 55 55 ASP C C 13 175.228 0.06 . 1 . . . . . 112 ASP C . 50870 1 228 . 1 . 1 55 55 ASP CA C 13 53.254 0.12 . 1 . . . . . 112 ASP CA . 50870 1 229 . 1 . 1 55 55 ASP CB C 13 42.177 0.12 . 1 . . . . . 112 ASP CB . 50870 1 230 . 1 . 1 55 55 ASP N N 15 120.135 0.07 . 1 . . . . . 112 ASP N . 50870 1 231 . 1 . 1 56 56 PRO C C 13 175.440 0.06 . 1 . . . . . 113 PRO C . 50870 1 232 . 1 . 1 56 56 PRO CA C 13 61.731 0.12 . 1 . . . . . 113 PRO CA . 50870 1 233 . 1 . 1 56 56 PRO CB C 13 30.460 0.12 . 1 . . . . . 113 PRO CB . 50870 1 234 . 1 . 1 57 57 GLN H H 1 8.399 0.01 . 1 . . . . . 114 GLN H . 50870 1 235 . 1 . 1 57 57 GLN C C 13 176.999 0.06 . 1 . . . . . 114 GLN C . 50870 1 236 . 1 . 1 57 57 GLN CA C 13 57.250 0.12 . 1 . . . . . 114 GLN CA . 50870 1 237 . 1 . 1 57 57 GLN CB C 13 29.296 0.12 . 1 . . . . . 114 GLN CB . 50870 1 238 . 1 . 1 57 57 GLN N N 15 116.903 0.07 . 1 . . . . . 114 GLN N . 50870 1 239 . 1 . 1 58 58 ILE H H 1 7.299 0.01 . 1 . . . . . 115 ILE H . 50870 1 240 . 1 . 1 58 58 ILE C C 13 175.604 0.06 . 1 . . . . . 115 ILE C . 50870 1 241 . 1 . 1 58 58 ILE CA C 13 61.110 0.12 . 1 . . . . . 115 ILE CA . 50870 1 242 . 1 . 1 58 58 ILE CB C 13 37.017 0.12 . 1 . . . . . 115 ILE CB . 50870 1 243 . 1 . 1 58 58 ILE N N 15 120.886 0.07 . 1 . . . . . 115 ILE N . 50870 1 244 . 1 . 1 59 59 SER H H 1 7.753 0.01 . 1 . . . . . 116 SER H . 50870 1 245 . 1 . 1 59 59 SER C C 13 174.743 0.06 . 1 . . . . . 116 SER C . 50870 1 246 . 1 . 1 59 59 SER CA C 13 57.657 0.12 . 1 . . . . . 116 SER CA . 50870 1 247 . 1 . 1 59 59 SER CB C 13 62.623 0.12 . 1 . . . . . 116 SER CB . 50870 1 248 . 1 . 1 59 59 SER N N 15 113.121 0.07 . 1 . . . . . 116 SER N . 50870 1 249 . 1 . 1 60 60 GLU H H 1 7.597 0.01 . 1 . . . . . 117 GLU H . 50870 1 250 . 1 . 1 60 60 GLU C C 13 177.833 0.06 . 1 . . . . . 117 GLU C . 50870 1 251 . 1 . 1 60 60 GLU CA C 13 56.901 0.12 . 1 . . . . . 117 GLU CA . 50870 1 252 . 1 . 1 60 60 GLU CB C 13 28.908 0.12 . 1 . . . . . 117 GLU CB . 50870 1 253 . 1 . 1 60 60 GLU N N 15 124.806 0.07 . 1 . . . . . 117 GLU N . 50870 1 254 . 1 . 1 61 61 SER H H 1 8.632 0.01 . 1 . . . . . 118 SER H . 50870 1 255 . 1 . 1 61 61 SER C C 13 175.854 0.06 . 1 . . . . . 118 SER C . 50870 1 256 . 1 . 1 61 61 SER CA C 13 60.257 0.12 . 1 . . . . . 118 SER CA . 50870 1 257 . 1 . 1 61 61 SER CB C 13 62.507 0.12 . 1 . . . . . 118 SER CB . 50870 1 258 . 1 . 1 61 61 SER N N 15 121.534 0.07 . 1 . . . . . 118 SER N . 50870 1 259 . 1 . 1 62 62 ASN H H 1 8.639 0.01 . 1 . . . . . 119 ASN H . 50870 1 260 . 1 . 1 62 62 ASN C C 13 174.254 0.06 . 1 . . . . . 119 ASN C . 50870 1 261 . 1 . 1 62 62 ASN CA C 13 53.390 0.12 . 1 . . . . . 119 ASN CA . 50870 1 262 . 1 . 1 62 62 ASN CB C 13 37.405 0.12 . 1 . . . . . 119 ASN CB . 50870 1 263 . 1 . 1 62 62 ASN N N 15 117.608 0.07 . 1 . . . . . 119 ASN N . 50870 1 264 . 1 . 1 63 63 PHE H H 1 7.732 0.01 . 1 . . . . . 120 PHE H . 50870 1 265 . 1 . 1 63 63 PHE C C 13 173.963 0.06 . 1 . . . . . 120 PHE C . 50870 1 266 . 1 . 1 63 63 PHE CA C 13 55.407 0.12 . 1 . . . . . 120 PHE CA . 50870 1 267 . 1 . 1 63 63 PHE CB C 13 38.491 0.12 . 1 . . . . . 120 PHE CB . 50870 1 268 . 1 . 1 63 63 PHE N N 15 122.041 0.07 . 1 . . . . . 120 PHE N . 50870 1 269 . 1 . 1 64 64 SER H H 1 8.709 0.01 . 1 . . . . . 121 SER H . 50870 1 270 . 1 . 1 64 64 SER CA C 13 53.487 0.12 . 1 . . . . . 121 SER CA . 50870 1 271 . 1 . 1 64 64 SER CB C 13 62.468 0.12 . 1 . . . . . 121 SER CB . 50870 1 272 . 1 . 1 64 64 SER N N 15 125.121 0.07 . 1 . . . . . 121 SER N . 50870 1 273 . 1 . 1 65 65 PRO C C 13 176.390 0.06 . 1 . . . . . 122 PRO C . 50870 1 274 . 1 . 1 65 65 PRO CA C 13 61.033 0.12 . 1 . . . . . 122 PRO CA . 50870 1 275 . 1 . 1 65 65 PRO CB C 13 29.452 0.12 . 1 . . . . . 122 PRO CB . 50870 1 276 . 1 . 1 66 66 LYS H H 1 7.874 0.01 . 1 . . . . . 123 LYS H . 50870 1 277 . 1 . 1 66 66 LYS C C 13 174.702 0.06 . 1 . . . . . 123 LYS C . 50870 1 278 . 1 . 1 66 66 LYS CA C 13 52.691 0.12 . 1 . . . . . 123 LYS CA . 50870 1 279 . 1 . 1 66 66 LYS CB C 13 29.452 0.12 . 1 . . . . . 123 LYS CB . 50870 1 280 . 1 . 1 66 66 LYS N N 15 124.405 0.07 . 1 . . . . . 123 LYS N . 50870 1 281 . 1 . 1 67 67 PHE H H 1 7.300 0.01 . 1 . . . . . 124 PHE H . 50870 1 282 . 1 . 1 67 67 PHE C C 13 175.932 0.06 . 1 . . . . . 124 PHE C . 50870 1 283 . 1 . 1 67 67 PHE CA C 13 59.500 0.12 . 1 . . . . . 124 PHE CA . 50870 1 284 . 1 . 1 67 67 PHE CB C 13 38.026 0.12 . 1 . . . . . 124 PHE CB . 50870 1 285 . 1 . 1 67 67 PHE N N 15 117.516 0.07 . 1 . . . . . 124 PHE N . 50870 1 286 . 1 . 1 68 68 ASN H H 1 7.776 0.01 . 1 . . . . . 125 ASN H . 50870 1 287 . 1 . 1 68 68 ASN C C 13 171.721 0.06 . 1 . . . . . 125 ASN C . 50870 1 288 . 1 . 1 68 68 ASN CA C 13 56.610 0.12 . 1 . . . . . 125 ASN CA . 50870 1 289 . 1 . 1 68 68 ASN CB C 13 36.823 0.12 . 1 . . . . . 125 ASN CB . 50870 1 290 . 1 . 1 68 68 ASN N N 15 107.042 0.07 . 1 . . . . . 125 ASN N . 50870 1 291 . 1 . 1 69 69 GLU H H 1 7.293 0.01 . 1 . . . . . 126 GLU H . 50870 1 292 . 1 . 1 69 69 GLU C C 13 174.408 0.06 . 1 . . . . . 126 GLU C . 50870 1 293 . 1 . 1 69 69 GLU CA C 13 54.844 0.12 . 1 . . . . . 126 GLU CA . 50870 1 294 . 1 . 1 69 69 GLU CB C 13 33.137 0.12 . 1 . . . . . 126 GLU CB . 50870 1 295 . 1 . 1 69 69 GLU N N 15 115.157 0.07 . 1 . . . . . 126 GLU N . 50870 1 296 . 1 . 1 70 70 LYS H H 1 8.423 0.01 . 1 . . . . . 127 LYS H . 50870 1 297 . 1 . 1 70 70 LYS C C 13 174.654 0.06 . 1 . . . . . 127 LYS C . 50870 1 298 . 1 . 1 70 70 LYS CA C 13 57.541 0.12 . 1 . . . . . 127 LYS CA . 50870 1 299 . 1 . 1 70 70 LYS CB C 13 31.081 0.12 . 1 . . . . . 127 LYS CB . 50870 1 300 . 1 . 1 70 70 LYS N N 15 121.207 0.07 . 1 . . . . . 127 LYS N . 50870 1 301 . 1 . 1 71 71 ASP H H 1 8.963 0.01 . 1 . . . . . 128 ASP H . 50870 1 302 . 1 . 1 71 71 ASP C C 13 176.233 0.06 . 1 . . . . . 128 ASP C . 50870 1 303 . 1 . 1 71 71 ASP CA C 13 50.810 0.12 . 1 . . . . . 128 ASP CA . 50870 1 304 . 1 . 1 71 71 ASP CB C 13 41.207 0.12 . 1 . . . . . 128 ASP CB . 50870 1 305 . 1 . 1 71 71 ASP N N 15 131.641 0.07 . 1 . . . . . 128 ASP N . 50870 1 306 . 1 . 1 72 72 GLY H H 1 8.534 0.01 . 1 . . . . . 129 GLY H . 50870 1 307 . 1 . 1 72 72 GLY C C 13 174.709 0.06 . 1 . . . . . 129 GLY C . 50870 1 308 . 1 . 1 72 72 GLY CA C 13 46.736 0.12 . 1 . . . . . 129 GLY CA . 50870 1 309 . 1 . 1 72 72 GLY N N 15 115.206 0.07 . 1 . . . . . 129 GLY N . 50870 1 310 . 1 . 1 73 73 HIS C C 13 175.057 0.06 . 1 . . . . . 130 HIS C . 50870 1 311 . 1 . 1 73 73 HIS CA C 13 56.183 0.12 . 1 . . . . . 130 HIS CA . 50870 1 312 . 1 . 1 73 73 HIS CB C 13 30.383 0.12 . 1 . . . . . 130 HIS CB . 50870 1 313 . 1 . 1 74 74 VAL H H 1 7.864 0.01 . 1 . . . . . 131 VAL H . 50870 1 314 . 1 . 1 74 74 VAL C C 13 174.626 0.06 . 1 . . . . . 131 VAL C . 50870 1 315 . 1 . 1 74 74 VAL CA C 13 61.906 0.12 . 1 . . . . . 131 VAL CA . 50870 1 316 . 1 . 1 74 74 VAL CB C 13 32.167 0.12 . 1 . . . . . 131 VAL CB . 50870 1 317 . 1 . 1 74 74 VAL N N 15 122.950 0.07 . 1 . . . . . 131 VAL N . 50870 1 318 . 1 . 1 75 75 GLU H H 1 9.019 0.01 . 1 . . . . . 132 GLU H . 50870 1 319 . 1 . 1 75 75 GLU C C 13 175.707 0.06 . 1 . . . . . 132 GLU C . 50870 1 320 . 1 . 1 75 75 GLU CA C 13 55.698 0.12 . 1 . . . . . 132 GLU CA . 50870 1 321 . 1 . 1 75 75 GLU CB C 13 28.521 0.12 . 1 . . . . . 132 GLU CB . 50870 1 322 . 1 . 1 75 75 GLU N N 15 130.328 0.07 . 1 . . . . . 132 GLU N . 50870 1 323 . 1 . 1 76 76 ARG H H 1 7.919 0.01 . 1 . . . . . 133 ARG H . 50870 1 324 . 1 . 1 76 76 ARG C C 13 178.222 0.06 . 1 . . . . . 133 ARG C . 50870 1 325 . 1 . 1 76 76 ARG CA C 13 55.000 0.12 . 1 . . . . . 133 ARG CA . 50870 1 326 . 1 . 1 76 76 ARG CB C 13 28.171 0.12 . 1 . . . . . 133 ARG CB . 50870 1 327 . 1 . 1 76 76 ARG N N 15 126.061 0.07 . 1 . . . . . 133 ARG N . 50870 1 328 . 1 . 1 77 77 LYS H H 1 8.953 0.01 . 1 . . . . . 134 LYS H . 50870 1 329 . 1 . 1 77 77 LYS C C 13 178.373 0.06 . 1 . . . . . 134 LYS C . 50870 1 330 . 1 . 1 77 77 LYS CA C 13 57.871 0.12 . 1 . . . . . 134 LYS CA . 50870 1 331 . 1 . 1 77 77 LYS CB C 13 31.042 0.12 . 1 . . . . . 134 LYS CB . 50870 1 332 . 1 . 1 77 77 LYS N N 15 124.476 0.07 . 1 . . . . . 134 LYS N . 50870 1 333 . 1 . 1 78 78 SER H H 1 9.677 0.01 . 1 . . . . . 135 SER H . 50870 1 334 . 1 . 1 78 78 SER C C 13 177.286 0.06 . 1 . . . . . 135 SER C . 50870 1 335 . 1 . 1 78 78 SER CA C 13 56.280 0.12 . 1 . . . . . 135 SER CA . 50870 1 336 . 1 . 1 78 78 SER CB C 13 63.632 0.12 . 1 . . . . . 135 SER CB . 50870 1 337 . 1 . 1 78 78 SER N N 15 120.016 0.07 . 1 . . . . . 135 SER N . 50870 1 338 . 1 . 1 79 79 LYS H H 1 11.332 0.01 . 1 . . . . . 136 LYS H . 50870 1 339 . 1 . 1 79 79 LYS C C 13 177.422 0.06 . 1 . . . . . 136 LYS C . 50870 1 340 . 1 . 1 79 79 LYS CA C 13 57.269 0.12 . 1 . . . . . 136 LYS CA . 50870 1 341 . 1 . 1 79 79 LYS CB C 13 31.624 0.12 . 1 . . . . . 136 LYS CB . 50870 1 342 . 1 . 1 79 79 LYS N N 15 130.544 0.07 . 1 . . . . . 136 LYS N . 50870 1 343 . 1 . 1 80 80 ASN H H 1 8.797 0.01 . 1 . . . . . 137 ASN H . 50870 1 344 . 1 . 1 80 80 ASN C C 13 174.196 0.06 . 1 . . . . . 137 ASN C . 50870 1 345 . 1 . 1 80 80 ASN CA C 13 53.506 0.12 . 1 . . . . . 137 ASN CA . 50870 1 346 . 1 . 1 80 80 ASN CB C 13 40.276 0.12 . 1 . . . . . 137 ASN CB . 50870 1 347 . 1 . 1 80 80 ASN N N 15 116.696 0.07 . 1 . . . . . 137 ASN N . 50870 1 348 . 1 . 1 81 81 GLY H H 1 7.363 0.01 . 1 . . . . . 138 GLY H . 50870 1 349 . 1 . 1 81 81 GLY C C 13 173.628 0.06 . 1 . . . . . 138 GLY C . 50870 1 350 . 1 . 1 81 81 GLY CA C 13 43.904 0.12 . 1 . . . . . 138 GLY CA . 50870 1 351 . 1 . 1 81 81 GLY N N 15 107.407 0.07 . 1 . . . . . 138 GLY N . 50870 1 352 . 1 . 1 82 82 LEU H H 1 8.353 0.01 . 1 . . . . . 139 LEU H . 50870 1 353 . 1 . 1 82 82 LEU C C 13 177.641 0.06 . 1 . . . . . 139 LEU C . 50870 1 354 . 1 . 1 82 82 LEU CA C 13 55.426 0.12 . 1 . . . . . 139 LEU CA . 50870 1 355 . 1 . 1 82 82 LEU CB C 13 42.100 0.12 . 1 . . . . . 139 LEU CB . 50870 1 356 . 1 . 1 82 82 LEU N N 15 122.001 0.07 . 1 . . . . . 139 LEU N . 50870 1 357 . 1 . 1 83 83 TYR H H 1 8.318 0.01 . 1 . . . . . 140 TYR H . 50870 1 358 . 1 . 1 83 83 TYR C C 13 175.877 0.06 . 1 . . . . . 140 TYR C . 50870 1 359 . 1 . 1 83 83 TYR CA C 13 53.933 0.12 . 1 . . . . . 140 TYR CA . 50870 1 360 . 1 . 1 83 83 TYR CB C 13 39.539 0.12 . 1 . . . . . 140 TYR CB . 50870 1 361 . 1 . 1 83 83 TYR N N 15 120.240 0.07 . 1 . . . . . 140 TYR N . 50870 1 362 . 1 . 1 84 84 GLU H H 1 9.284 0.01 . 1 . . . . . 141 GLU H . 50870 1 363 . 1 . 1 84 84 GLU C C 13 174.572 0.06 . 1 . . . . . 141 GLU C . 50870 1 364 . 1 . 1 84 84 GLU CA C 13 55.446 0.12 . 1 . . . . . 141 GLU CA . 50870 1 365 . 1 . 1 84 84 GLU CB C 13 30.460 0.12 . 1 . . . . . 141 GLU CB . 50870 1 366 . 1 . 1 84 84 GLU N N 15 122.519 0.07 . 1 . . . . . 141 GLU N . 50870 1 367 . 1 . 1 85 85 ILE H H 1 8.202 0.01 . 1 . . . . . 142 ILE H . 50870 1 368 . 1 . 1 85 85 ILE C C 13 175.802 0.06 . 1 . . . . . 142 ILE C . 50870 1 369 . 1 . 1 85 85 ILE CA C 13 58.511 0.12 . 1 . . . . . 142 ILE CA . 50870 1 370 . 1 . 1 85 85 ILE CB C 13 36.784 0.12 . 1 . . . . . 142 ILE CB . 50870 1 371 . 1 . 1 85 85 ILE N N 15 120.997 0.07 . 1 . . . . . 142 ILE N . 50870 1 372 . 1 . 1 86 86 GLU H H 1 8.720 0.01 . 1 . . . . . 143 GLU H . 50870 1 373 . 1 . 1 86 86 GLU C C 13 176.335 0.06 . 1 . . . . . 143 GLU C . 50870 1 374 . 1 . 1 86 86 GLU CA C 13 54.670 0.12 . 1 . . . . . 143 GLU CA . 50870 1 375 . 1 . 1 86 86 GLU CB C 13 31.198 0.12 . 1 . . . . . 143 GLU CB . 50870 1 376 . 1 . 1 86 86 GLU N N 15 127.862 0.07 . 1 . . . . . 143 GLU N . 50870 1 377 . 1 . 1 87 87 ASN C C 13 175.474 0.06 . 1 . . . . . 144 ASN C . 50870 1 378 . 1 . 1 87 87 ASN CA C 13 53.933 0.12 . 1 . . . . . 144 ASN CA . 50870 1 379 . 1 . 1 87 87 ASN CB C 13 36.784 0.12 . 1 . . . . . 144 ASN CB . 50870 1 380 . 1 . 1 88 88 GLY H H 1 8.433 0.01 . 1 . . . . . 145 GLY H . 50870 1 381 . 1 . 1 88 88 GLY C C 13 172.712 0.06 . 1 . . . . . 145 GLY C . 50870 1 382 . 1 . 1 88 88 GLY CA C 13 44.738 0.12 . 1 . . . . . 145 GLY CA . 50870 1 383 . 1 . 1 88 88 GLY N N 15 103.208 0.15 . 1 . . . . . 145 GLY N . 50870 1 384 . 1 . 1 89 89 ARG H H 1 7.412 0.01 . 1 . . . . . 146 ARG H . 50870 1 385 . 1 . 1 89 89 ARG C C 13 173.027 0.06 . 1 . . . . . 146 ARG C . 50870 1 386 . 1 . 1 89 89 ARG CA C 13 51.896 0.12 . 1 . . . . . 146 ARG CA . 50870 1 387 . 1 . 1 89 89 ARG CB C 13 32.051 0.12 . 1 . . . . . 146 ARG CB . 50870 1 388 . 1 . 1 89 89 ARG N N 15 115.940 0.15 . 1 . . . . . 146 ARG N . 50870 1 389 . 1 . 1 90 90 PRO C C 13 174.162 0.06 . 1 . . . . . 147 PRO C . 50870 1 390 . 1 . 1 90 90 PRO CA C 13 62.584 0.12 . 1 . . . . . 147 PRO CA . 50870 1 391 . 1 . 1 90 90 PRO CB C 13 32.323 0.12 . 1 . . . . . 147 PRO CB . 50870 1 392 . 1 . 1 91 91 ARG H H 1 8.225 0.01 . 1 . . . . . 148 ARG H . 50870 1 393 . 1 . 1 91 91 ARG C C 13 175.262 0.06 . 1 . . . . . 148 ARG C . 50870 1 394 . 1 . 1 91 91 ARG CA C 13 54.146 0.12 . 1 . . . . . 148 ARG CA . 50870 1 395 . 1 . 1 91 91 ARG CB C 13 32.090 0.12 . 1 . . . . . 148 ARG CB . 50870 1 396 . 1 . 1 91 91 ARG N N 15 122.011 0.07 . 1 . . . . . 148 ARG N . 50870 1 397 . 1 . 1 92 92 ASN H H 1 8.863 0.01 . 1 . . . . . 149 ASN H . 50870 1 398 . 1 . 1 92 92 ASN C C 13 174.442 0.06 . 1 . . . . . 149 ASN C . 50870 1 399 . 1 . 1 92 92 ASN CA C 13 50.693 0.12 . 1 . . . . . 149 ASN CA . 50870 1 400 . 1 . 1 92 92 ASN CB C 13 37.832 0.12 . 1 . . . . . 149 ASN CB . 50870 1 401 . 1 . 1 92 92 ASN N N 15 126.213 0.07 . 1 . . . . . 149 ASN N . 50870 1 402 . 1 . 1 93 93 PRO C C 13 177.327 0.06 . 1 . . . . . 150 PRO C . 50870 1 403 . 1 . 1 93 93 PRO CA C 13 63.574 0.12 . 1 . . . . . 150 PRO CA . 50870 1 404 . 1 . 1 93 93 PRO CB C 13 31.353 0.12 . 1 . . . . . 150 PRO CB . 50870 1 405 . 1 . 1 94 94 ALA H H 1 8.178 0.01 . 1 . . . . . 151 ALA H . 50870 1 406 . 1 . 1 94 94 ALA C C 13 177.299 0.06 . 1 . . . . . 151 ALA C . 50870 1 407 . 1 . 1 94 94 ALA CA C 13 51.857 0.12 . 1 . . . . . 151 ALA CA . 50870 1 408 . 1 . 1 94 94 ALA CB C 13 17.657 0.12 . 1 . . . . . 151 ALA CB . 50870 1 409 . 1 . 1 94 94 ALA N N 15 121.979 0.07 . 1 . . . . . 151 ALA N . 50870 1 410 . 1 . 1 95 95 GLY H H 1 7.031 0.01 . 1 . . . . . 152 GLY H . 50870 1 411 . 1 . 1 95 95 GLY C C 13 171.448 0.06 . 1 . . . . . 152 GLY C . 50870 1 412 . 1 . 1 95 95 GLY CA C 13 43.128 0.12 . 1 . . . . . 152 GLY CA . 50870 1 413 . 1 . 1 95 95 GLY N N 15 105.906 0.07 . 1 . . . . . 152 GLY N . 50870 1 414 . 1 . 1 96 96 ARG H H 1 8.244 0.01 . 1 . . . . . 153 ARG H . 50870 1 415 . 1 . 1 96 96 ARG C C 13 179.316 0.06 . 1 . . . . . 153 ARG C . 50870 1 416 . 1 . 1 96 96 ARG CA C 13 56.998 0.12 . 1 . . . . . 153 ARG CA . 50870 1 417 . 1 . 1 96 96 ARG CB C 13 31.314 0.12 . 1 . . . . . 153 ARG CB . 50870 1 418 . 1 . 1 96 96 ARG N N 15 115.674 0.07 . 1 . . . . . 153 ARG N . 50870 1 419 . 1 . 1 97 97 THR H H 1 10.174 0.01 . 1 . . . . . 154 THR H . 50870 1 420 . 1 . 1 97 97 THR C C 13 177.122 0.06 . 1 . . . . . 154 THR C . 50870 1 421 . 1 . 1 97 97 THR CA C 13 61.401 0.12 . 1 . . . . . 154 THR CA . 50870 1 422 . 1 . 1 97 97 THR CB C 13 70.499 0.12 . 1 . . . . . 154 THR CB . 50870 1 423 . 1 . 1 97 97 THR N N 15 111.783 0.07 . 1 . . . . . 154 THR N . 50870 1 424 . 1 . 1 98 98 GLY C C 13 173.239 0.06 . 1 . . . . . 155 GLY C . 50870 1 425 . 1 . 1 98 98 GLY CA C 13 45.785 0.12 . 1 . . . . . 155 GLY CA . 50870 1 426 . 1 . 1 99 99 LEU H H 1 7.746 0.01 . 1 . . . . . 156 LEU H . 50870 1 427 . 1 . 1 99 99 LEU C C 13 174.606 0.06 . 1 . . . . . 156 LEU C . 50870 1 428 . 1 . 1 99 99 LEU CA C 13 54.631 0.12 . 1 . . . . . 156 LEU CA . 50870 1 429 . 1 . 1 99 99 LEU CB C 13 47.570 0.12 . 1 . . . . . 156 LEU CB . 50870 1 430 . 1 . 1 99 99 LEU N N 15 125.058 0.07 . 1 . . . . . 156 LEU N . 50870 1 431 . 1 . 1 100 100 VAL H H 1 9.548 0.01 . 1 . . . . . 157 VAL H . 50870 1 432 . 1 . 1 100 100 VAL C C 13 175.891 0.06 . 1 . . . . . 157 VAL C . 50870 1 433 . 1 . 1 100 100 VAL CA C 13 59.636 0.12 . 1 . . . . . 157 VAL CA . 50870 1 434 . 1 . 1 100 100 VAL CB C 13 33.797 0.12 . 1 . . . . . 157 VAL CB . 50870 1 435 . 1 . 1 100 100 VAL N N 15 121.091 0.07 . 1 . . . . . 157 VAL N . 50870 1 436 . 1 . 1 101 101 GLY H H 1 8.706 0.01 . 1 . . . . . 158 GLY H . 50870 1 437 . 1 . 1 101 101 GLY C C 13 174.647 0.06 . 1 . . . . . 158 GLY C . 50870 1 438 . 1 . 1 101 101 GLY CA C 13 43.496 0.12 . 1 . . . . . 158 GLY CA . 50870 1 439 . 1 . 1 101 101 GLY N N 15 104.997 0.07 . 1 . . . . . 158 GLY N . 50870 1 440 . 1 . 1 102 102 ARG H H 1 7.298 0.01 . 1 . . . . . 159 ARG H . 50870 1 441 . 1 . 1 102 102 ARG C C 13 175.925 0.06 . 1 . . . . . 159 ARG C . 50870 1 442 . 1 . 1 102 102 ARG CA C 13 56.222 0.12 . 1 . . . . . 159 ARG CA . 50870 1 443 . 1 . 1 102 102 ARG CB C 13 31.857 0.12 . 1 . . . . . 159 ARG CB . 50870 1 444 . 1 . 1 102 102 ARG N N 15 118.187 0.07 . 1 . . . . . 159 ARG N . 50870 1 445 . 1 . 1 103 103 GLY H H 1 8.818 0.01 . 1 . . . . . 160 GLY H . 50870 1 446 . 1 . 1 103 103 GLY C C 13 175.002 0.06 . 1 . . . . . 160 GLY C . 50870 1 447 . 1 . 1 103 103 GLY CA C 13 45.669 0.12 . 1 . . . . . 160 GLY CA . 50870 1 448 . 1 . 1 103 103 GLY N N 15 108.837 0.07 . 1 . . . . . 160 GLY N . 50870 1 449 . 1 . 1 104 104 LEU H H 1 9.289 0.01 . 1 . . . . . 161 LEU H . 50870 1 450 . 1 . 1 104 104 LEU C C 13 176.127 0.06 . 1 . . . . . 161 LEU C . 50870 1 451 . 1 . 1 104 104 LEU CA C 13 55.174 0.12 . 1 . . . . . 161 LEU CA . 50870 1 452 . 1 . 1 104 104 LEU CB C 13 44.117 0.12 . 1 . . . . . 161 LEU CB . 50870 1 453 . 1 . 1 104 104 LEU N N 15 128.734 0.07 . 1 . . . . . 161 LEU N . 50870 1 454 . 1 . 1 105 105 LEU H H 1 8.640 0.01 . 1 . . . . . 162 LEU H . 50870 1 455 . 1 . 1 105 105 LEU C C 13 175.679 0.06 . 1 . . . . . 162 LEU C . 50870 1 456 . 1 . 1 105 105 LEU CA C 13 54.359 0.12 . 1 . . . . . 162 LEU CA . 50870 1 457 . 1 . 1 105 105 LEU CB C 13 39.345 0.12 . 1 . . . . . 162 LEU CB . 50870 1 458 . 1 . 1 105 105 LEU N N 15 121.804 0.07 . 1 . . . . . 162 LEU N . 50870 1 459 . 1 . 1 106 106 GLY H H 1 9.430 0.01 . 1 . . . . . 163 GLY H . 50870 1 460 . 1 . 1 106 106 GLY C C 13 176.452 0.06 . 1 . . . . . 163 GLY C . 50870 1 461 . 1 . 1 106 106 GLY CA C 13 46.542 0.12 . 1 . . . . . 163 GLY CA . 50870 1 462 . 1 . 1 106 106 GLY N N 15 106.205 0.07 . 1 . . . . . 163 GLY N . 50870 1 463 . 1 . 1 107 107 ARG H H 1 9.918 0.01 . 1 . . . . . 164 ARG H . 50870 1 464 . 1 . 1 107 107 ARG C C 13 177.286 0.06 . 1 . . . . . 164 ARG C . 50870 1 465 . 1 . 1 107 107 ARG CA C 13 51.527 0.12 . 1 . . . . . 164 ARG CA . 50870 1 466 . 1 . 1 107 107 ARG CB C 13 28.676 0.12 . 1 . . . . . 164 ARG CB . 50870 1 467 . 1 . 1 107 107 ARG N N 15 122.752 0.07 . 1 . . . . . 164 ARG N . 50870 1 468 . 1 . 1 108 108 TRP H H 1 8.403 0.01 . 1 . . . . . 165 TRP H . 50870 1 469 . 1 . 1 108 108 TRP C C 13 175.789 0.06 . 1 . . . . . 165 TRP C . 50870 1 470 . 1 . 1 108 108 TRP CA C 13 57.036 0.12 . 1 . . . . . 165 TRP CA . 50870 1 471 . 1 . 1 108 108 TRP CB C 13 29.684 0.12 . 1 . . . . . 165 TRP CB . 50870 1 472 . 1 . 1 108 108 TRP N N 15 122.108 0.07 . 1 . . . . . 165 TRP N . 50870 1 473 . 1 . 1 109 109 GLY H H 1 9.243 0.01 . 1 . . . . . 166 GLY H . 50870 1 474 . 1 . 1 109 109 GLY C C 13 169.752 0.06 . 1 . . . . . 166 GLY C . 50870 1 475 . 1 . 1 109 109 GLY CA C 13 41.382 0.12 . 1 . . . . . 166 GLY CA . 50870 1 476 . 1 . 1 109 109 GLY N N 15 113.779 0.07 . 1 . . . . . 166 GLY N . 50870 1 477 . 1 . 1 110 110 PRO C C 13 175.016 0.06 . 1 . . . . . 167 PRO C . 50870 1 478 . 1 . 1 110 110 PRO CA C 13 61.828 0.12 . 1 . . . . . 167 PRO CA . 50870 1 479 . 1 . 1 110 110 PRO CB C 13 30.732 0.12 . 1 . . . . . 167 PRO CB . 50870 1 480 . 1 . 1 111 111 ASN H H 1 8.611 0.01 . 1 . . . . . 168 ASN H . 50870 1 481 . 1 . 1 111 111 ASN C C 13 173.184 0.06 . 1 . . . . . 168 ASN C . 50870 1 482 . 1 . 1 111 111 ASN CA C 13 52.361 0.12 . 1 . . . . . 168 ASN CA . 50870 1 483 . 1 . 1 111 111 ASN CB C 13 40.548 0.12 . 1 . . . . . 168 ASN CB . 50870 1 484 . 1 . 1 111 111 ASN N N 15 122.689 0.07 . 1 . . . . . 168 ASN N . 50870 1 485 . 1 . 1 112 112 HIS H H 1 7.889 0.01 . 1 . . . . . 169 HIS H . 50870 1 486 . 1 . 1 112 112 HIS C C 13 175.495 0.06 . 1 . . . . . 169 HIS C . 50870 1 487 . 1 . 1 112 112 HIS CA C 13 58.802 0.12 . 1 . . . . . 169 HIS CA . 50870 1 488 . 1 . 1 112 112 HIS CB C 13 31.935 0.12 . 1 . . . . . 169 HIS CB . 50870 1 489 . 1 . 1 112 112 HIS N N 15 120.576 0.07 . 1 . . . . . 169 HIS N . 50870 1 490 . 1 . 1 113 113 ALA H H 1 9.368 0.01 . 1 . . . . . 170 ALA H . 50870 1 491 . 1 . 1 113 113 ALA C C 13 174.845 0.06 . 1 . . . . . 170 ALA C . 50870 1 492 . 1 . 1 113 113 ALA CA C 13 49.995 0.12 . 1 . . . . . 170 ALA CA . 50870 1 493 . 1 . 1 113 113 ALA CB C 13 22.429 0.12 . 1 . . . . . 170 ALA CB . 50870 1 494 . 1 . 1 113 113 ALA N N 15 128.377 0.07 . 1 . . . . . 170 ALA N . 50870 1 495 . 1 . 1 114 114 ALA H H 1 8.531 0.01 . 1 . . . . . 171 ALA H . 50870 1 496 . 1 . 1 114 114 ALA C C 13 175.672 0.06 . 1 . . . . . 171 ALA C . 50870 1 497 . 1 . 1 114 114 ALA CA C 13 51.139 0.12 . 1 . . . . . 171 ALA CA . 50870 1 498 . 1 . 1 114 114 ALA CB C 13 22.274 0.12 . 1 . . . . . 171 ALA CB . 50870 1 499 . 1 . 1 114 114 ALA N N 15 120.048 0.07 . 1 . . . . . 171 ALA N . 50870 1 500 . 1 . 1 115 115 ASP H H 1 7.941 0.01 . 1 . . . . . 172 ASP H . 50870 1 501 . 1 . 1 115 115 ASP C C 13 173.095 0.06 . 1 . . . . . 172 ASP C . 50870 1 502 . 1 . 1 115 115 ASP CA C 13 52.478 0.12 . 1 . . . . . 172 ASP CA . 50870 1 503 . 1 . 1 115 115 ASP CB C 13 44.544 0.12 . 1 . . . . . 172 ASP CB . 50870 1 504 . 1 . 1 115 115 ASP N N 15 120.505 0.07 . 1 . . . . . 172 ASP N . 50870 1 505 . 1 . 1 122 122 LYS C C 13 176.363 0.06 . 1 . . . . . 179 LYS C . 50870 1 506 . 1 . 1 122 122 LYS CA C 13 56.920 0.12 . 1 . . . . . 179 LYS CA . 50870 1 507 . 1 . 1 122 122 LYS CB C 13 33.331 0.12 . 1 . . . . . 179 LYS CB . 50870 1 508 . 1 . 1 123 123 ARG H H 1 8.318 0.01 . 1 . . . . . 180 ARG H . 50870 1 509 . 1 . 1 123 123 ARG C C 13 176.807 0.06 . 1 . . . . . 180 ARG C . 50870 1 510 . 1 . 1 123 123 ARG CA C 13 53.700 0.12 . 1 . . . . . 180 ARG CA . 50870 1 511 . 1 . 1 123 123 ARG CB C 13 34.069 0.12 . 1 . . . . . 180 ARG CB . 50870 1 512 . 1 . 1 123 123 ARG N N 15 126.136 0.07 . 1 . . . . . 180 ARG N . 50870 1 513 . 1 . 1 124 124 ASP H H 1 8.503 0.01 . 1 . . . . . 181 ASP H . 50870 1 514 . 1 . 1 124 124 ASP C C 13 178.468 0.06 . 1 . . . . . 181 ASP C . 50870 1 515 . 1 . 1 124 124 ASP CA C 13 51.838 0.12 . 1 . . . . . 181 ASP CA . 50870 1 516 . 1 . 1 124 124 ASP CB C 13 40.548 0.12 . 1 . . . . . 181 ASP CB . 50870 1 517 . 1 . 1 124 124 ASP N N 15 120.838 0.15 . 1 . . . . . 181 ASP N . 50870 1 518 . 1 . 1 125 125 SER C C 13 175.672 0.06 . 1 . . . . . 182 SER C . 50870 1 519 . 1 . 1 125 125 SER CA C 13 60.664 0.12 . 1 . . . . . 182 SER CA . 50870 1 520 . 1 . 1 125 125 SER CB C 13 62.196 0.12 . 1 . . . . . 182 SER CB . 50870 1 521 . 1 . 1 126 126 SER H H 1 8.125 0.01 . 1 . . . . . 183 SER H . 50870 1 522 . 1 . 1 126 126 SER C C 13 174.059 0.06 . 1 . . . . . 183 SER C . 50870 1 523 . 1 . 1 126 126 SER CA C 13 58.162 0.12 . 1 . . . . . 183 SER CA . 50870 1 524 . 1 . 1 126 126 SER CB C 13 63.399 0.12 . 1 . . . . . 183 SER CB . 50870 1 525 . 1 . 1 126 126 SER N N 15 117.753 0.07 . 1 . . . . . 183 SER N . 50870 1 526 . 1 . 1 127 127 GLY H H 1 8.029 0.01 . 1 . . . . . 184 GLY H . 50870 1 527 . 1 . 1 127 127 GLY C C 13 174.524 0.06 . 1 . . . . . 184 GLY C . 50870 1 528 . 1 . 1 127 127 GLY CA C 13 44.835 0.12 . 1 . . . . . 184 GLY CA . 50870 1 529 . 1 . 1 127 127 GLY N N 15 109.152 0.07 . 1 . . . . . 184 GLY N . 50870 1 530 . 1 . 1 128 128 ASN H H 1 8.488 0.01 . 1 . . . . . 185 ASN H . 50870 1 531 . 1 . 1 128 128 ASN C C 13 175.495 0.06 . 1 . . . . . 185 ASN C . 50870 1 532 . 1 . 1 128 128 ASN CA C 13 52.536 0.12 . 1 . . . . . 185 ASN CA . 50870 1 533 . 1 . 1 128 128 ASN CB C 13 38.685 0.12 . 1 . . . . . 185 ASN CB . 50870 1 534 . 1 . 1 128 128 ASN N N 15 122.412 0.07 . 1 . . . . . 185 ASN N . 50870 1 535 . 1 . 1 129 129 LYS H H 1 8.395 0.01 . 1 . . . . . 186 LYS H . 50870 1 536 . 1 . 1 129 129 LYS C C 13 176.500 0.06 . 1 . . . . . 186 LYS C . 50870 1 537 . 1 . 1 129 129 LYS CA C 13 57.095 0.12 . 1 . . . . . 186 LYS CA . 50870 1 538 . 1 . 1 129 129 LYS CB C 13 32.051 0.12 . 1 . . . . . 186 LYS CB . 50870 1 539 . 1 . 1 129 129 LYS N N 15 120.804 0.07 . 1 . . . . . 186 LYS N . 50870 1 540 . 1 . 1 130 130 ILE H H 1 8.425 0.01 . 1 . . . . . 187 ILE H . 50870 1 541 . 1 . 1 130 130 ILE C C 13 174.941 0.06 . 1 . . . . . 187 ILE C . 50870 1 542 . 1 . 1 130 130 ILE CA C 13 60.567 0.12 . 1 . . . . . 187 ILE CA . 50870 1 543 . 1 . 1 130 130 ILE CB C 13 38.957 0.12 . 1 . . . . . 187 ILE CB . 50870 1 544 . 1 . 1 130 130 ILE N N 15 123.917 0.07 . 1 . . . . . 187 ILE N . 50870 1 545 . 1 . 1 131 131 MET H H 1 8.694 0.01 . 1 . . . . . 188 MET H . 50870 1 546 . 1 . 1 131 131 MET C C 13 175.358 0.06 . 1 . . . . . 188 MET C . 50870 1 547 . 1 . 1 131 131 MET CA C 13 54.010 0.12 . 1 . . . . . 188 MET CA . 50870 1 548 . 1 . 1 131 131 MET CB C 13 33.991 0.12 . 1 . . . . . 188 MET CB . 50870 1 549 . 1 . 1 131 131 MET N N 15 127.529 0.07 . 1 . . . . . 188 MET N . 50870 1 550 . 1 . 1 132 132 HIS H H 1 9.096 0.01 . 1 . . . . . 189 HIS H . 50870 1 551 . 1 . 1 132 132 HIS C C 13 176.288 0.06 . 1 . . . . . 189 HIS C . 50870 1 552 . 1 . 1 132 132 HIS CA C 13 56.358 0.12 . 1 . . . . . 189 HIS CA . 50870 1 553 . 1 . 1 132 132 HIS CB C 13 30.887 0.12 . 1 . . . . . 189 HIS CB . 50870 1 554 . 1 . 1 132 132 HIS N N 15 130.094 0.07 . 1 . . . . . 189 HIS N . 50870 1 555 . 1 . 1 133 133 PRO C C 13 177.375 0.06 . 1 . . . . . 190 PRO C . 50870 1 556 . 1 . 1 133 133 PRO CA C 13 64.059 0.12 . 1 . . . . . 190 PRO CA . 50870 1 557 . 1 . 1 133 133 PRO CB C 13 31.469 0.12 . 1 . . . . . 190 PRO CB . 50870 1 558 . 1 . 1 134 134 VAL H H 1 9.496 0.01 . 1 . . . . . 191 VAL H . 50870 1 559 . 1 . 1 134 134 VAL C C 13 177.662 0.06 . 1 . . . . . 191 VAL C . 50870 1 560 . 1 . 1 134 134 VAL CA C 13 63.729 0.12 . 1 . . . . . 191 VAL CA . 50870 1 561 . 1 . 1 134 134 VAL CB C 13 32.167 0.12 . 1 . . . . . 191 VAL CB . 50870 1 562 . 1 . 1 134 134 VAL N N 15 121.252 0.07 . 1 . . . . . 191 VAL N . 50870 1 563 . 1 . 1 135 135 SER H H 1 8.398 0.01 . 1 . . . . . 192 SER H . 50870 1 564 . 1 . 1 135 135 SER C C 13 177.108 0.06 . 1 . . . . . 192 SER C . 50870 1 565 . 1 . 1 135 135 SER CA C 13 59.442 0.12 . 1 . . . . . 192 SER CA . 50870 1 566 . 1 . 1 135 135 SER CB C 13 63.322 0.12 . 1 . . . . . 192 SER CB . 50870 1 567 . 1 . 1 135 135 SER N N 15 115.202 0.07 . 1 . . . . . 192 SER N . 50870 1 568 . 1 . 1 136 136 GLY H H 1 8.045 0.01 . 1 . . . . . 193 GLY H . 50870 1 569 . 1 . 1 136 136 GLY C C 13 173.382 0.06 . 1 . . . . . 193 GLY C . 50870 1 570 . 1 . 1 136 136 GLY CA C 13 45.843 0.12 . 1 . . . . . 193 GLY CA . 50870 1 571 . 1 . 1 136 136 GLY N N 15 109.860 0.07 . 1 . . . . . 193 GLY N . 50870 1 572 . 1 . 1 137 137 LYS H H 1 8.045 0.01 . 1 . . . . . 194 LYS H . 50870 1 573 . 1 . 1 137 137 LYS C C 13 176.691 0.06 . 1 . . . . . 194 LYS C . 50870 1 574 . 1 . 1 137 137 LYS CA C 13 54.088 0.12 . 1 . . . . . 194 LYS CA . 50870 1 575 . 1 . 1 137 137 LYS CB C 13 33.758 0.12 . 1 . . . . . 194 LYS CB . 50870 1 576 . 1 . 1 137 137 LYS N N 15 118.953 0.07 . 1 . . . . . 194 LYS N . 50870 1 577 . 1 . 1 138 138 HIS H H 1 9.039 0.01 . 1 . . . . . 195 HIS H . 50870 1 578 . 1 . 1 138 138 HIS C C 13 175.713 0.06 . 1 . . . . . 195 HIS C . 50870 1 579 . 1 . 1 138 138 HIS CA C 13 57.483 0.12 . 1 . . . . . 195 HIS CA . 50870 1 580 . 1 . 1 138 138 HIS CB C 13 30.926 0.12 . 1 . . . . . 195 HIS CB . 50870 1 581 . 1 . 1 138 138 HIS N N 15 121.646 0.07 . 1 . . . . . 195 HIS N . 50870 1 582 . 1 . 1 148 148 LYS C C 13 178.291 0.06 . 1 . . . . . 205 LYS C . 50870 1 583 . 1 . 1 148 148 LYS CA C 13 58.918 0.12 . 1 . . . . . 205 LYS CA . 50870 1 584 . 1 . 1 148 148 LYS CB C 13 31.935 0.12 . 1 . . . . . 205 LYS CB . 50870 1 585 . 1 . 1 149 149 ASP H H 1 8.496 0.01 . 1 . . . . . 206 ASP H . 50870 1 586 . 1 . 1 149 149 ASP C C 13 178.373 0.06 . 1 . . . . . 206 ASP C . 50870 1 587 . 1 . 1 149 149 ASP CA C 13 56.028 0.12 . 1 . . . . . 206 ASP CA . 50870 1 588 . 1 . 1 149 149 ASP CB C 13 37.677 0.12 . 1 . . . . . 206 ASP CB . 50870 1 589 . 1 . 1 149 149 ASP N N 15 118.088 0.07 . 1 . . . . . 206 ASP N . 50870 1 590 . 1 . 1 150 150 CYS H H 1 8.331 0.01 . 1 . . . . . 207 CYS H . 50870 1 591 . 1 . 1 150 150 CYS C C 13 175.768 0.06 . 1 . . . . . 207 CYS C . 50870 1 592 . 1 . 1 150 150 CYS CA C 13 55.756 0.12 . 1 . . . . . 207 CYS CA . 50870 1 593 . 1 . 1 150 150 CYS CB C 13 30.344 0.12 . 1 . . . . . 207 CYS CB . 50870 1 594 . 1 . 1 150 150 CYS N N 15 113.443 0.07 . 1 . . . . . 207 CYS N . 50870 1 595 . 1 . 1 151 151 GLY H H 1 7.761 0.01 . 1 . . . . . 208 GLY H . 50870 1 596 . 1 . 1 151 151 GLY C C 13 172.890 0.06 . 1 . . . . . 208 GLY C . 50870 1 597 . 1 . 1 151 151 GLY CA C 13 46.464 0.12 . 1 . . . . . 208 GLY CA . 50870 1 598 . 1 . 1 151 151 GLY N N 15 113.109 0.07 . 1 . . . . . 208 GLY N . 50870 1 599 . 1 . 1 152 152 GLU H H 1 6.741 0.01 . 1 . . . . . 209 GLU H . 50870 1 600 . 1 . 1 152 152 GLU C C 13 176.377 0.06 . 1 . . . . . 209 GLU C . 50870 1 601 . 1 . 1 152 152 GLU CA C 13 55.213 0.12 . 1 . . . . . 209 GLU CA . 50870 1 602 . 1 . 1 152 152 GLU CB C 13 31.353 0.12 . 1 . . . . . 209 GLU CB . 50870 1 603 . 1 . 1 152 152 GLU N N 15 117.875 0.07 . 1 . . . . . 209 GLU N . 50870 1 604 . 1 . 1 153 153 TRP H H 1 8.962 0.01 . 1 . . . . . 210 TRP H . 50870 1 605 . 1 . 1 153 153 TRP C C 13 175.960 0.06 . 1 . . . . . 210 TRP C . 50870 1 606 . 1 . 1 153 153 TRP CA C 13 57.347 0.12 . 1 . . . . . 210 TRP CA . 50870 1 607 . 1 . 1 153 153 TRP CB C 13 28.908 0.12 . 1 . . . . . 210 TRP CB . 50870 1 608 . 1 . 1 153 153 TRP N N 15 124.479 0.07 . 1 . . . . . 210 TRP N . 50870 1 609 . 1 . 1 154 154 ALA H H 1 9.920 0.01 . 1 . . . . . 211 ALA H . 50870 1 610 . 1 . 1 154 154 ALA C C 13 176.691 0.06 . 1 . . . . . 211 ALA C . 50870 1 611 . 1 . 1 154 154 ALA CA C 13 50.635 0.12 . 1 . . . . . 211 ALA CA . 50870 1 612 . 1 . 1 154 154 ALA CB C 13 24.641 0.12 . 1 . . . . . 211 ALA CB . 50870 1 613 . 1 . 1 154 154 ALA N N 15 123.359 0.07 . 1 . . . . . 211 ALA N . 50870 1 614 . 1 . 1 155 155 ILE H H 1 10.534 0.01 . 1 . . . . . 212 ILE H . 50870 1 615 . 1 . 1 155 155 ILE C C 13 174.996 0.06 . 1 . . . . . 212 ILE C . 50870 1 616 . 1 . 1 155 155 ILE CA C 13 60.780 0.12 . 1 . . . . . 212 ILE CA . 50870 1 617 . 1 . 1 155 155 ILE CB C 13 38.724 0.12 . 1 . . . . . 212 ILE CB . 50870 1 618 . 1 . 1 155 155 ILE N N 15 125.658 0.07 . 1 . . . . . 212 ILE N . 50870 1 619 . 1 . 1 156 156 PRO C C 13 172.500 0.06 . 1 . . . . . 213 PRO C . 50870 1 620 . 1 . 1 156 156 PRO CA C 13 62.487 0.12 . 1 . . . . . 213 PRO CA . 50870 1 621 . 1 . 1 156 156 PRO CB C 13 29.025 0.12 . 1 . . . . . 213 PRO CB . 50870 1 622 . 1 . 1 157 157 GLY H H 1 7.122 0.01 . 1 . . . . . 214 GLY H . 50870 1 623 . 1 . 1 157 157 GLY C C 13 174.032 0.06 . 1 . . . . . 214 GLY C . 50870 1 624 . 1 . 1 157 157 GLY CA C 13 44.796 0.12 . 1 . . . . . 214 GLY CA . 50870 1 625 . 1 . 1 157 157 GLY N N 15 104.839 0.07 . 1 . . . . . 214 GLY N . 50870 1 626 . 1 . 1 158 158 GLY H H 1 8.372 0.01 . 1 . . . . . 215 GLY H . 50870 1 627 . 1 . 1 158 158 GLY C C 13 170.552 0.06 . 1 . . . . . 215 GLY C . 50870 1 628 . 1 . 1 158 158 GLY CA C 13 44.951 0.12 . 1 . . . . . 215 GLY CA . 50870 1 629 . 1 . 1 158 158 GLY N N 15 106.905 0.07 . 1 . . . . . 215 GLY N . 50870 1 630 . 1 . 1 159 159 MET H H 1 8.924 0.01 . 1 . . . . . 216 MET H . 50870 1 631 . 1 . 1 159 159 MET C C 13 177.252 0.06 . 1 . . . . . 216 MET C . 50870 1 632 . 1 . 1 159 159 MET CA C 13 54.146 0.12 . 1 . . . . . 216 MET CA . 50870 1 633 . 1 . 1 159 159 MET CB C 13 29.840 0.12 . 1 . . . . . 216 MET CB . 50870 1 634 . 1 . 1 159 159 MET N N 15 118.479 0.07 . 1 . . . . . 216 MET N . 50870 1 635 . 1 . 1 160 160 VAL H H 1 8.337 0.01 . 1 . . . . . 217 VAL H . 50870 1 636 . 1 . 1 160 160 VAL C C 13 176.698 0.06 . 1 . . . . . 217 VAL C . 50870 1 637 . 1 . 1 160 160 VAL CA C 13 62.216 0.12 . 1 . . . . . 217 VAL CA . 50870 1 638 . 1 . 1 160 160 VAL CB C 13 31.935 0.12 . 1 . . . . . 217 VAL CB . 50870 1 639 . 1 . 1 160 160 VAL N N 15 122.148 0.07 . 1 . . . . . 217 VAL N . 50870 1 640 . 1 . 1 161 161 ASP H H 1 8.111 0.01 . 1 . . . . . 218 ASP H . 50870 1 641 . 1 . 1 161 161 ASP C C 13 174.709 0.06 . 1 . . . . . 218 ASP C . 50870 1 642 . 1 . 1 161 161 ASP CA C 13 52.148 0.12 . 1 . . . . . 218 ASP CA . 50870 1 643 . 1 . 1 161 161 ASP CB C 13 39.811 0.12 . 1 . . . . . 218 ASP CB . 50870 1 644 . 1 . 1 161 161 ASP N N 15 130.418 0.07 . 1 . . . . . 218 ASP N . 50870 1 645 . 1 . 1 163 163 GLY C C 13 174.073 0.06 . 1 . . . . . 220 GLY C . 50870 1 646 . 1 . 1 163 163 GLY CA C 13 45.048 0.12 . 1 . . . . . 220 GLY CA . 50870 1 647 . 1 . 1 164 164 GLU H H 1 7.878 0.01 . 1 . . . . . 221 GLU H . 50870 1 648 . 1 . 1 164 164 GLU C C 13 176.937 0.06 . 1 . . . . . 221 GLU C . 50870 1 649 . 1 . 1 164 164 GLU CA C 13 55.543 0.12 . 1 . . . . . 221 GLU CA . 50870 1 650 . 1 . 1 164 164 GLU CB C 13 31.120 0.12 . 1 . . . . . 221 GLU CB . 50870 1 651 . 1 . 1 164 164 GLU N N 15 122.782 0.07 . 1 . . . . . 221 GLU N . 50870 1 652 . 1 . 1 165 165 LYS H H 1 8.489 0.01 . 1 . . . . . 222 LYS H . 50870 1 653 . 1 . 1 165 165 LYS C C 13 178.762 0.06 . 1 . . . . . 222 LYS C . 50870 1 654 . 1 . 1 165 165 LYS CA C 13 55.426 0.12 . 1 . . . . . 222 LYS CA . 50870 1 655 . 1 . 1 165 165 LYS CB C 13 32.284 0.12 . 1 . . . . . 222 LYS CB . 50870 1 656 . 1 . 1 165 165 LYS N N 15 125.199 0.07 . 1 . . . . . 222 LYS N . 50870 1 657 . 1 . 1 166 166 ILE H H 1 8.609 0.01 . 1 . . . . . 223 ILE H . 50870 1 658 . 1 . 1 166 166 ILE C C 13 176.739 0.06 . 1 . . . . . 223 ILE C . 50870 1 659 . 1 . 1 166 166 ILE CA C 13 62.487 0.12 . 1 . . . . . 223 ILE CA . 50870 1 660 . 1 . 1 166 166 ILE CB C 13 36.474 0.12 . 1 . . . . . 223 ILE CB . 50870 1 661 . 1 . 1 166 166 ILE N N 15 124.529 0.07 . 1 . . . . . 223 ILE N . 50870 1 662 . 1 . 1 167 167 SER H H 1 8.058 0.01 . 1 . . . . . 224 SER H . 50870 1 663 . 1 . 1 167 167 SER C C 13 176.407 0.06 . 1 . . . . . 224 SER C . 50870 1 664 . 1 . 1 167 167 SER CA C 13 61.149 0.12 . 1 . . . . . 224 SER CA . 50870 1 665 . 1 . 1 167 167 SER N N 15 114.739 0.07 . 1 . . . . . 224 SER N . 50870 1 666 . 1 . 1 168 168 ALA H H 1 7.140 0.01 . 1 . . . . . 225 ALA H . 50870 1 667 . 1 . 1 168 168 ALA C C 13 180.506 0.06 . 1 . . . . . 225 ALA C . 50870 1 668 . 1 . 1 168 168 ALA CA C 13 54.165 0.12 . 1 . . . . . 225 ALA CA . 50870 1 669 . 1 . 1 168 168 ALA CB C 13 17.541 0.12 . 1 . . . . . 225 ALA CB . 50870 1 670 . 1 . 1 168 168 ALA N N 15 124.908 0.07 . 1 . . . . . 225 ALA N . 50870 1 671 . 1 . 1 169 169 THR H H 1 8.248 0.01 . 1 . . . . . 226 THR H . 50870 1 672 . 1 . 1 169 169 THR C C 13 176.315 0.06 . 1 . . . . . 226 THR C . 50870 1 673 . 1 . 1 169 169 THR CA C 13 66.930 0.12 . 1 . . . . . 226 THR CA . 50870 1 674 . 1 . 1 169 169 THR CB C 13 68.132 0.12 . 1 . . . . . 226 THR CB . 50870 1 675 . 1 . 1 169 169 THR N N 15 119.101 0.07 . 1 . . . . . 226 THR N . 50870 1 676 . 1 . 1 170 170 LEU H H 1 8.311 0.01 . 1 . . . . . 227 LEU H . 50870 1 677 . 1 . 1 170 170 LEU C C 13 177.142 0.06 . 1 . . . . . 227 LEU C . 50870 1 678 . 1 . 1 170 170 LEU CA C 13 58.239 0.12 . 1 . . . . . 227 LEU CA . 50870 1 679 . 1 . 1 170 170 LEU CB C 13 41.712 0.12 . 1 . . . . . 227 LEU CB . 50870 1 680 . 1 . 1 170 170 LEU N N 15 118.684 0.07 . 1 . . . . . 227 LEU N . 50870 1 681 . 1 . 1 171 171 LYS H H 1 6.831 0.01 . 1 . . . . . 228 LYS H . 50870 1 682 . 1 . 1 171 171 LYS C C 13 178.660 0.06 . 1 . . . . . 228 LYS C . 50870 1 683 . 1 . 1 171 171 LYS CA C 13 58.957 0.12 . 1 . . . . . 228 LYS CA . 50870 1 684 . 1 . 1 171 171 LYS CB C 13 31.508 0.12 . 1 . . . . . 228 LYS CB . 50870 1 685 . 1 . 1 171 171 LYS N N 15 116.692 0.07 . 1 . . . . . 228 LYS N . 50870 1 686 . 1 . 1 172 172 ARG H H 1 7.923 0.01 . 1 . . . . . 229 ARG H . 50870 1 687 . 1 . 1 172 172 ARG C C 13 178.619 0.06 . 1 . . . . . 229 ARG C . 50870 1 688 . 1 . 1 172 172 ARG CA C 13 59.151 0.12 . 1 . . . . . 229 ARG CA . 50870 1 689 . 1 . 1 172 172 ARG CB C 13 28.986 0.12 . 1 . . . . . 229 ARG CB . 50870 1 690 . 1 . 1 172 172 ARG N N 15 121.459 0.07 . 1 . . . . . 229 ARG N . 50870 1 691 . 1 . 1 173 173 ILE H H 1 8.508 0.01 . 1 . . . . . 230 ILE H . 50870 1 692 . 1 . 1 173 173 ILE C C 13 178.086 0.06 . 1 . . . . . 230 ILE C . 50870 1 693 . 1 . 1 173 173 ILE CA C 13 63.147 0.12 . 1 . . . . . 230 ILE CA . 50870 1 694 . 1 . 1 173 173 ILE CB C 13 36.746 0.12 . 1 . . . . . 230 ILE CB . 50870 1 695 . 1 . 1 173 173 ILE N N 15 119.003 0.07 . 1 . . . . . 230 ILE N . 50870 1 696 . 1 . 1 174 174 LEU H H 1 7.639 0.01 . 1 . . . . . 231 LEU H . 50870 1 697 . 1 . 1 174 174 LEU C C 13 179.548 0.06 . 1 . . . . . 231 LEU C . 50870 1 698 . 1 . 1 174 174 LEU CA C 13 57.483 0.12 . 1 . . . . . 231 LEU CA . 50870 1 699 . 1 . 1 174 174 LEU CB C 13 41.013 0.12 . 1 . . . . . 231 LEU CB . 50870 1 700 . 1 . 1 174 174 LEU N N 15 118.675 0.07 . 1 . . . . . 231 LEU N . 50870 1 701 . 1 . 1 175 175 GLY H H 1 7.927 0.01 . 1 . . . . . 232 GLY H . 50870 1 702 . 1 . 1 175 175 GLY C C 13 175.543 0.06 . 1 . . . . . 232 GLY C . 50870 1 703 . 1 . 1 175 175 GLY CA C 13 46.833 0.12 . 1 . . . . . 232 GLY CA . 50870 1 704 . 1 . 1 175 175 GLY N N 15 103.871 0.07 . 1 . . . . . 232 GLY N . 50870 1 705 . 1 . 1 176 176 GLU H H 1 8.390 0.01 . 1 . . . . . 233 GLU H . 50870 1 706 . 1 . 1 176 176 GLU C C 13 179.278 0.06 . 1 . . . . . 233 GLU C . 50870 1 707 . 1 . 1 176 176 GLU CA C 13 59.132 0.12 . 1 . . . . . 233 GLU CA . 50870 1 708 . 1 . 1 176 176 GLU CB C 13 29.723 0.12 . 1 . . . . . 233 GLU CB . 50870 1 709 . 1 . 1 176 176 GLU N N 15 119.978 0.07 . 1 . . . . . 233 GLU N . 50870 1 710 . 1 . 1 177 177 GLU H H 1 8.379 0.01 . 1 . . . . . 234 GLU H . 50870 1 711 . 1 . 1 177 177 GLU C C 13 176.670 0.06 . 1 . . . . . 234 GLU C . 50870 1 712 . 1 . 1 177 177 GLU CA C 13 58.588 0.12 . 1 . . . . . 234 GLU CA . 50870 1 713 . 1 . 1 177 177 GLU CB C 13 29.180 0.12 . 1 . . . . . 234 GLU CB . 50870 1 714 . 1 . 1 177 177 GLU N N 15 115.355 0.07 . 1 . . . . . 234 GLU N . 50870 1 715 . 1 . 1 180 180 ASN C C 13 177.108 0.06 . 1 . . . . . 237 ASN C . 50870 1 716 . 1 . 1 180 180 ASN CA C 13 53.215 0.12 . 1 . . . . . 237 ASN CA . 50870 1 717 . 1 . 1 180 180 ASN CB C 13 36.086 0.12 . 1 . . . . . 237 ASN CB . 50870 1 718 . 1 . 1 181 181 SER H H 1 8.588 0.01 . 1 . . . . . 238 SER H . 50870 1 719 . 1 . 1 181 181 SER C C 13 176.315 0.06 . 1 . . . . . 238 SER C . 50870 1 720 . 1 . 1 181 181 SER CA C 13 61.227 0.12 . 1 . . . . . 238 SER CA . 50870 1 721 . 1 . 1 181 181 SER CB C 13 62.158 0.12 . 1 . . . . . 238 SER CB . 50870 1 722 . 1 . 1 181 181 SER N N 15 113.764 0.07 . 1 . . . . . 238 SER N . 50870 1 723 . 1 . 1 182 182 LEU H H 1 8.233 0.01 . 1 . . . . . 239 LEU H . 50870 1 724 . 1 . 1 182 182 LEU C C 13 179.125 0.06 . 1 . . . . . 239 LEU C . 50870 1 725 . 1 . 1 182 182 LEU CA C 13 56.687 0.12 . 1 . . . . . 239 LEU CA . 50870 1 726 . 1 . 1 182 182 LEU CB C 13 40.548 0.12 . 1 . . . . . 239 LEU CB . 50870 1 727 . 1 . 1 182 182 LEU N N 15 120.091 0.07 . 1 . . . . . 239 LEU N . 50870 1 728 . 1 . 1 183 183 GLN H H 1 7.498 0.01 . 1 . . . . . 240 GLN H . 50870 1 729 . 1 . 1 183 183 GLN C C 13 175.611 0.06 . 1 . . . . . 240 GLN C . 50870 1 730 . 1 . 1 183 183 GLN CA C 13 54.262 0.12 . 1 . . . . . 240 GLN CA . 50870 1 731 . 1 . 1 183 183 GLN CB C 13 27.822 0.12 . 1 . . . . . 240 GLN CB . 50870 1 732 . 1 . 1 183 183 GLN N N 15 116.361 0.07 . 1 . . . . . 240 GLN N . 50870 1 733 . 1 . 1 184 184 LYS H H 1 7.028 0.01 . 1 . . . . . 241 LYS H . 50870 1 734 . 1 . 1 184 184 LYS C C 13 177.081 0.06 . 1 . . . . . 241 LYS C . 50870 1 735 . 1 . 1 184 184 LYS CA C 13 53.603 0.12 . 1 . . . . . 241 LYS CA . 50870 1 736 . 1 . 1 184 184 LYS CB C 13 32.594 0.12 . 1 . . . . . 241 LYS CB . 50870 1 737 . 1 . 1 184 184 LYS N N 15 119.420 0.07 . 1 . . . . . 241 LYS N . 50870 1 738 . 1 . 1 185 185 THR H H 1 8.890 0.01 . 1 . . . . . 242 THR H . 50870 1 739 . 1 . 1 185 185 THR C C 13 175.693 0.06 . 1 . . . . . 242 THR C . 50870 1 740 . 1 . 1 185 185 THR CA C 13 61.013 0.12 . 1 . . . . . 242 THR CA . 50870 1 741 . 1 . 1 185 185 THR CB C 13 70.848 0.12 . 1 . . . . . 242 THR CB . 50870 1 742 . 1 . 1 185 185 THR N N 15 112.443 0.07 . 1 . . . . . 242 THR N . 50870 1 743 . 1 . 1 187 187 ALA H H 1 8.396 0.01 . 1 . . . . . 244 ALA H . 50870 1 744 . 1 . 1 187 187 ALA C C 13 180.772 0.06 . 1 . . . . . 244 ALA C . 50870 1 745 . 1 . 1 187 187 ALA CA C 13 54.903 0.12 . 1 . . . . . 244 ALA CA . 50870 1 746 . 1 . 1 187 187 ALA CB C 13 17.696 0.12 . 1 . . . . . 244 ALA CB . 50870 1 747 . 1 . 1 187 187 ALA N N 15 124.036 0.07 . 1 . . . . . 244 ALA N . 50870 1 748 . 1 . 1 188 188 GLU H H 1 7.636 0.01 . 1 . . . . . 245 GLU H . 50870 1 749 . 1 . 1 188 188 GLU C C 13 180.109 0.06 . 1 . . . . . 245 GLU C . 50870 1 750 . 1 . 1 188 188 GLU CA C 13 58.472 0.12 . 1 . . . . . 245 GLU CA . 50870 1 751 . 1 . 1 188 188 GLU CB C 13 30.228 0.12 . 1 . . . . . 245 GLU CB . 50870 1 752 . 1 . 1 188 188 GLU N N 15 119.775 0.07 . 1 . . . . . 245 GLU N . 50870 1 753 . 1 . 1 189 189 LYS H H 1 8.821 0.01 . 1 . . . . . 246 LYS H . 50870 1 754 . 1 . 1 189 189 LYS C C 13 178.742 0.06 . 1 . . . . . 246 LYS C . 50870 1 755 . 1 . 1 189 189 LYS CA C 13 59.869 0.12 . 1 . . . . . 246 LYS CA . 50870 1 756 . 1 . 1 189 189 LYS CB C 13 31.818 0.12 . 1 . . . . . 246 LYS CB . 50870 1 757 . 1 . 1 189 189 LYS N N 15 120.639 0.07 . 1 . . . . . 246 LYS N . 50870 1 758 . 1 . 1 190 190 ARG H H 1 7.787 0.01 . 1 . . . . . 247 ARG H . 50870 1 759 . 1 . 1 190 190 ARG C C 13 178.632 0.06 . 1 . . . . . 247 ARG C . 50870 1 760 . 1 . 1 190 190 ARG CA C 13 58.918 0.12 . 1 . . . . . 247 ARG CA . 50870 1 761 . 1 . 1 190 190 ARG CB C 13 28.753 0.12 . 1 . . . . . 247 ARG CB . 50870 1 762 . 1 . 1 190 190 ARG N N 15 119.986 0.07 . 1 . . . . . 247 ARG N . 50870 1 763 . 1 . 1 191 191 GLU H H 1 7.472 0.01 . 1 . . . . . 248 GLU H . 50870 1 764 . 1 . 1 191 191 GLU C C 13 179.275 0.06 . 1 . . . . . 248 GLU C . 50870 1 765 . 1 . 1 191 191 GLU CA C 13 58.996 0.12 . 1 . . . . . 248 GLU CA . 50870 1 766 . 1 . 1 191 191 GLU CB C 13 28.792 0.12 . 1 . . . . . 248 GLU CB . 50870 1 767 . 1 . 1 191 191 GLU N N 15 119.925 0.07 . 1 . . . . . 248 GLU N . 50870 1 768 . 1 . 1 192 192 ILE H H 1 7.900 0.01 . 1 . . . . . 249 ILE H . 50870 1 769 . 1 . 1 192 192 ILE C C 13 177.621 0.06 . 1 . . . . . 249 ILE C . 50870 1 770 . 1 . 1 192 192 ILE CA C 13 65.436 0.12 . 1 . . . . . 249 ILE CA . 50870 1 771 . 1 . 1 192 192 ILE CB C 13 37.560 0.12 . 1 . . . . . 249 ILE CB . 50870 1 772 . 1 . 1 192 192 ILE N N 15 120.267 0.07 . 1 . . . . . 249 ILE N . 50870 1 773 . 1 . 1 193 193 GLU H H 1 8.329 0.01 . 1 . . . . . 250 GLU H . 50870 1 774 . 1 . 1 193 193 GLU C C 13 179.378 0.06 . 1 . . . . . 250 GLU C . 50870 1 775 . 1 . 1 193 193 GLU CA C 13 59.287 0.12 . 1 . . . . . 250 GLU CA . 50870 1 776 . 1 . 1 193 193 GLU CB C 13 28.210 0.12 . 1 . . . . . 250 GLU CB . 50870 1 777 . 1 . 1 193 193 GLU N N 15 119.687 0.07 . 1 . . . . . 250 GLU N . 50870 1 778 . 1 . 1 194 194 GLU H H 1 8.050 0.01 . 1 . . . . . 251 GLU H . 50870 1 779 . 1 . 1 194 194 GLU C C 13 179.931 0.06 . 1 . . . . . 251 GLU C . 50870 1 780 . 1 . 1 194 194 GLU CA C 13 59.132 0.12 . 1 . . . . . 251 GLU CA . 50870 1 781 . 1 . 1 194 194 GLU CB C 13 28.637 0.12 . 1 . . . . . 251 GLU CB . 50870 1 782 . 1 . 1 194 194 GLU N N 15 119.943 0.07 . 1 . . . . . 251 GLU N . 50870 1 783 . 1 . 1 195 195 LYS H H 1 7.915 0.01 . 1 . . . . . 252 LYS H . 50870 1 784 . 1 . 1 195 195 LYS C C 13 179.378 0.06 . 1 . . . . . 252 LYS C . 50870 1 785 . 1 . 1 195 195 LYS CA C 13 59.035 0.12 . 1 . . . . . 252 LYS CA . 50870 1 786 . 1 . 1 195 195 LYS CB C 13 31.896 0.12 . 1 . . . . . 252 LYS CB . 50870 1 787 . 1 . 1 195 195 LYS N N 15 120.646 0.07 . 1 . . . . . 252 LYS N . 50870 1 788 . 1 . 1 196 196 LEU H H 1 8.760 0.01 . 1 . . . . . 253 LEU H . 50870 1 789 . 1 . 1 196 196 LEU C C 13 179.200 0.06 . 1 . . . . . 253 LEU C . 50870 1 790 . 1 . 1 196 196 LEU CA C 13 57.036 0.12 . 1 . . . . . 253 LEU CA . 50870 1 791 . 1 . 1 196 196 LEU CB C 13 40.082 0.12 . 1 . . . . . 253 LEU CB . 50870 1 792 . 1 . 1 196 196 LEU N N 15 118.125 0.07 . 1 . . . . . 253 LEU N . 50870 1 793 . 1 . 1 197 197 HIS H H 1 8.522 0.01 . 1 . . . . . 254 HIS H . 50870 1 794 . 1 . 1 197 197 HIS C C 13 178.735 0.06 . 1 . . . . . 254 HIS C . 50870 1 795 . 1 . 1 197 197 HIS CA C 13 59.675 0.12 . 1 . . . . . 254 HIS CA . 50870 1 796 . 1 . 1 197 197 HIS CB C 13 29.413 0.12 . 1 . . . . . 254 HIS CB . 50870 1 797 . 1 . 1 197 197 HIS N N 15 120.214 0.07 . 1 . . . . . 254 HIS N . 50870 1 798 . 1 . 1 198 198 LYS H H 1 7.505 0.01 . 1 . . . . . 255 LYS H . 50870 1 799 . 1 . 1 198 198 LYS C C 13 179.391 0.06 . 1 . . . . . 255 LYS C . 50870 1 800 . 1 . 1 198 198 LYS CA C 13 59.054 0.12 . 1 . . . . . 255 LYS CA . 50870 1 801 . 1 . 1 198 198 LYS CB C 13 31.275 0.12 . 1 . . . . . 255 LYS CB . 50870 1 802 . 1 . 1 198 198 LYS N N 15 119.395 0.07 . 1 . . . . . 255 LYS N . 50870 1 803 . 1 . 1 199 199 LEU H H 1 7.982 0.01 . 1 . . . . . 256 LEU H . 50870 1 804 . 1 . 1 199 199 LEU C C 13 178.051 0.06 . 1 . . . . . 256 LEU C . 50870 1 805 . 1 . 1 199 199 LEU CA C 13 57.929 0.12 . 1 . . . . . 256 LEU CA . 50870 1 806 . 1 . 1 199 199 LEU CB C 13 41.401 0.12 . 1 . . . . . 256 LEU CB . 50870 1 807 . 1 . 1 199 199 LEU N N 15 121.283 0.07 . 1 . . . . . 256 LEU N . 50870 1 808 . 1 . 1 200 200 PHE H H 1 8.344 0.01 . 1 . . . . . 257 PHE H . 50870 1 809 . 1 . 1 200 200 PHE C C 13 176.199 0.06 . 1 . . . . . 257 PHE C . 50870 1 810 . 1 . 1 200 200 PHE CA C 13 59.112 0.12 . 1 . . . . . 257 PHE CA . 50870 1 811 . 1 . 1 200 200 PHE CB C 13 36.823 0.12 . 1 . . . . . 257 PHE CB . 50870 1 812 . 1 . 1 200 200 PHE N N 15 113.937 0.07 . 1 . . . . . 257 PHE N . 50870 1 813 . 1 . 1 201 201 SER H H 1 7.485 0.01 . 1 . . . . . 258 SER H . 50870 1 814 . 1 . 1 201 201 SER C C 13 174.859 0.06 . 1 . . . . . 258 SER C . 50870 1 815 . 1 . 1 201 201 SER CA C 13 58.841 0.12 . 1 . . . . . 258 SER CA . 50870 1 816 . 1 . 1 201 201 SER CB C 13 63.166 0.12 . 1 . . . . . 258 SER CB . 50870 1 817 . 1 . 1 201 201 SER N N 15 114.632 0.07 . 1 . . . . . 258 SER N . 50870 1 818 . 1 . 1 202 202 GLN H H 1 7.400 0.01 . 1 . . . . . 259 GLN H . 50870 1 819 . 1 . 1 202 202 GLN C C 13 175.214 0.06 . 1 . . . . . 259 GLN C . 50870 1 820 . 1 . 1 202 202 GLN CA C 13 55.000 0.12 . 1 . . . . . 259 GLN CA . 50870 1 821 . 1 . 1 202 202 GLN CB C 13 29.723 0.12 . 1 . . . . . 259 GLN CB . 50870 1 822 . 1 . 1 202 202 GLN N N 15 120.503 0.07 . 1 . . . . . 259 GLN N . 50870 1 823 . 1 . 1 203 203 ASP H H 1 8.405 0.01 . 1 . . . . . 260 ASP H . 50870 1 824 . 1 . 1 203 203 ASP C C 13 174.729 0.06 . 1 . . . . . 260 ASP C . 50870 1 825 . 1 . 1 203 203 ASP CA C 13 55.058 0.12 . 1 . . . . . 260 ASP CA . 50870 1 826 . 1 . 1 203 203 ASP CB C 13 40.548 0.12 . 1 . . . . . 260 ASP CB . 50870 1 827 . 1 . 1 203 203 ASP N N 15 120.144 0.07 . 1 . . . . . 260 ASP N . 50870 1 828 . 1 . 1 204 204 HIS H H 1 7.843 0.01 . 1 . . . . . 261 HIS H . 50870 1 829 . 1 . 1 204 204 HIS C C 13 173.710 0.06 . 1 . . . . . 261 HIS C . 50870 1 830 . 1 . 1 204 204 HIS CA C 13 54.068 0.12 . 1 . . . . . 261 HIS CA . 50870 1 831 . 1 . 1 204 204 HIS CB C 13 30.848 0.12 . 1 . . . . . 261 HIS CB . 50870 1 832 . 1 . 1 204 204 HIS N N 15 119.381 0.07 . 1 . . . . . 261 HIS N . 50870 1 833 . 1 . 1 205 205 LEU H H 1 7.948 0.01 . 1 . . . . . 262 LEU H . 50870 1 834 . 1 . 1 205 205 LEU C C 13 176.226 0.06 . 1 . . . . . 262 LEU C . 50870 1 835 . 1 . 1 205 205 LEU CA C 13 52.885 0.12 . 1 . . . . . 262 LEU CA . 50870 1 836 . 1 . 1 205 205 LEU CB C 13 44.621 0.12 . 1 . . . . . 262 LEU CB . 50870 1 837 . 1 . 1 205 205 LEU N N 15 119.781 0.07 . 1 . . . . . 262 LEU N . 50870 1 838 . 1 . 1 206 206 VAL H H 1 9.094 0.01 . 1 . . . . . 263 VAL H . 50870 1 839 . 1 . 1 206 206 VAL C C 13 175.426 0.06 . 1 . . . . . 263 VAL C . 50870 1 840 . 1 . 1 206 206 VAL CA C 13 64.098 0.12 . 1 . . . . . 263 VAL CA . 50870 1 841 . 1 . 1 206 206 VAL CB C 13 29.956 0.12 . 1 . . . . . 263 VAL CB . 50870 1 842 . 1 . 1 206 206 VAL N N 15 127.757 0.07 . 1 . . . . . 263 VAL N . 50870 1 843 . 1 . 1 207 207 ILE H H 1 8.566 0.01 . 1 . . . . . 264 ILE H . 50870 1 844 . 1 . 1 207 207 ILE C C 13 174.989 0.06 . 1 . . . . . 264 ILE C . 50870 1 845 . 1 . 1 207 207 ILE CA C 13 58.685 0.12 . 1 . . . . . 264 ILE CA . 50870 1 846 . 1 . 1 207 207 ILE CB C 13 36.202 0.12 . 1 . . . . . 264 ILE CB . 50870 1 847 . 1 . 1 207 207 ILE N N 15 129.916 0.07 . 1 . . . . . 264 ILE N . 50870 1 848 . 1 . 1 208 208 TYR H H 1 7.530 0.01 . 1 . . . . . 265 TYR H . 50870 1 849 . 1 . 1 208 208 TYR C C 13 172.213 0.06 . 1 . . . . . 265 TYR C . 50870 1 850 . 1 . 1 208 208 TYR CA C 13 57.929 0.12 . 1 . . . . . 265 TYR CA . 50870 1 851 . 1 . 1 208 208 TYR CB C 13 41.091 0.12 . 1 . . . . . 265 TYR CB . 50870 1 852 . 1 . 1 208 208 TYR N N 15 118.091 0.07 . 1 . . . . . 265 TYR N . 50870 1 853 . 1 . 1 209 209 LYS H H 1 7.247 0.01 . 1 . . . . . 266 LYS H . 50870 1 854 . 1 . 1 209 209 LYS C C 13 174.456 0.06 . 1 . . . . . 266 LYS C . 50870 1 855 . 1 . 1 209 209 LYS CA C 13 53.971 0.12 . 1 . . . . . 266 LYS CA . 50870 1 856 . 1 . 1 209 209 LYS CB C 13 35.116 0.12 . 1 . . . . . 266 LYS CB . 50870 1 857 . 1 . 1 209 209 LYS N N 15 125.818 0.07 . 1 . . . . . 266 LYS N . 50870 1 858 . 1 . 1 210 210 GLY H H 1 8.854 0.01 . 1 . . . . . 267 GLY H . 50870 1 859 . 1 . 1 210 210 GLY C C 13 173.034 0.06 . 1 . . . . . 267 GLY C . 50870 1 860 . 1 . 1 210 210 GLY CA C 13 43.496 0.12 . 1 . . . . . 267 GLY CA . 50870 1 861 . 1 . 1 210 210 GLY N N 15 106.821 0.07 . 1 . . . . . 267 GLY N . 50870 1 862 . 1 . 1 211 211 TYR H H 1 8.689 0.01 . 1 . . . . . 268 TYR H . 50870 1 863 . 1 . 1 211 211 TYR C C 13 175.378 0.06 . 1 . . . . . 268 TYR C . 50870 1 864 . 1 . 1 211 211 TYR CA C 13 60.819 0.12 . 1 . . . . . 268 TYR CA . 50870 1 865 . 1 . 1 211 211 TYR CB C 13 39.849 0.12 . 1 . . . . . 268 TYR CB . 50870 1 866 . 1 . 1 211 211 TYR N N 15 121.889 0.07 . 1 . . . . . 268 TYR N . 50870 1 867 . 1 . 1 212 212 VAL H H 1 8.179 0.01 . 1 . . . . . 269 VAL H . 50870 1 868 . 1 . 1 212 212 VAL C C 13 173.485 0.06 . 1 . . . . . 269 VAL C . 50870 1 869 . 1 . 1 212 212 VAL CA C 13 61.227 0.12 . 1 . . . . . 269 VAL CA . 50870 1 870 . 1 . 1 212 212 VAL CB C 13 33.487 0.12 . 1 . . . . . 269 VAL CB . 50870 1 871 . 1 . 1 212 212 VAL N N 15 130.862 0.07 . 1 . . . . . 269 VAL N . 50870 1 872 . 1 . 1 213 213 ASP H H 1 7.411 0.01 . 1 . . . . . 270 ASP H . 50870 1 873 . 1 . 1 213 213 ASP C C 13 171.441 0.06 . 1 . . . . . 270 ASP C . 50870 1 874 . 1 . 1 213 213 ASP CA C 13 52.691 0.12 . 1 . . . . . 270 ASP CA . 50870 1 875 . 1 . 1 213 213 ASP CB C 13 38.802 0.12 . 1 . . . . . 270 ASP CB . 50870 1 876 . 1 . 1 213 213 ASP N N 15 125.824 0.07 . 1 . . . . . 270 ASP N . 50870 1 877 . 1 . 1 214 214 ASP H H 1 7.040 0.01 . 1 . . . . . 271 ASP H . 50870 1 878 . 1 . 1 214 214 ASP C C 13 174.319 0.06 . 1 . . . . . 271 ASP C . 50870 1 879 . 1 . 1 214 214 ASP CA C 13 49.199 0.12 . 1 . . . . . 271 ASP CA . 50870 1 880 . 1 . 1 214 214 ASP CB C 13 45.358 0.12 . 1 . . . . . 271 ASP CB . 50870 1 881 . 1 . 1 214 214 ASP N N 15 126.935 0.07 . 1 . . . . . 271 ASP N . 50870 1 882 . 1 . 1 215 215 PRO C C 13 174.640 0.06 . 1 . . . . . 272 PRO C . 50870 1 883 . 1 . 1 215 215 PRO CA C 13 63.302 0.12 . 1 . . . . . 272 PRO CA . 50870 1 884 . 1 . 1 215 215 PRO CB C 13 30.771 0.12 . 1 . . . . . 272 PRO CB . 50870 1 885 . 1 . 1 216 216 ARG H H 1 9.331 0.01 . 1 . . . . . 273 ARG H . 50870 1 886 . 1 . 1 216 216 ARG C C 13 178.578 0.06 . 1 . . . . . 273 ARG C . 50870 1 887 . 1 . 1 216 216 ARG CA C 13 54.844 0.12 . 1 . . . . . 273 ARG CA . 50870 1 888 . 1 . 1 216 216 ARG CB C 13 30.266 0.12 . 1 . . . . . 273 ARG CB . 50870 1 889 . 1 . 1 216 216 ARG N N 15 114.851 0.07 . 1 . . . . . 273 ARG N . 50870 1 890 . 1 . 1 217 217 ASN H H 1 8.298 0.01 . 1 . . . . . 274 ASN H . 50870 1 891 . 1 . 1 217 217 ASN C C 13 175.262 0.06 . 1 . . . . . 274 ASN C . 50870 1 892 . 1 . 1 217 217 ASN CA C 13 54.127 0.12 . 1 . . . . . 274 ASN CA . 50870 1 893 . 1 . 1 217 217 ASN CB C 13 38.259 0.12 . 1 . . . . . 274 ASN CB . 50870 1 894 . 1 . 1 217 217 ASN N N 15 120.930 0.07 . 1 . . . . . 274 ASN N . 50870 1 895 . 1 . 1 218 218 THR H H 1 10.235 0.01 . 1 . . . . . 275 THR H . 50870 1 896 . 1 . 1 218 218 THR C C 13 175.543 0.06 . 1 . . . . . 275 THR C . 50870 1 897 . 1 . 1 218 218 THR CA C 13 59.325 0.12 . 1 . . . . . 275 THR CA . 50870 1 898 . 1 . 1 218 218 THR CB C 13 71.818 0.12 . 1 . . . . . 275 THR CB . 50870 1 899 . 1 . 1 218 218 THR N N 15 113.279 0.07 . 1 . . . . . 275 THR N . 50870 1 900 . 1 . 1 219 219 ASP H H 1 9.755 0.01 . 1 . . . . . 276 ASP H . 50870 1 901 . 1 . 1 219 219 ASP C C 13 177.525 0.06 . 1 . . . . . 276 ASP C . 50870 1 902 . 1 . 1 219 219 ASP CA C 13 57.366 0.12 . 1 . . . . . 276 ASP CA . 50870 1 903 . 1 . 1 219 219 ASP CB C 13 40.354 0.12 . 1 . . . . . 276 ASP CB . 50870 1 904 . 1 . 1 219 219 ASP N N 15 118.809 0.07 . 1 . . . . . 276 ASP N . 50870 1 905 . 1 . 1 220 220 ASN H H 1 9.159 0.01 . 1 . . . . . 277 ASN H . 50870 1 906 . 1 . 1 220 220 ASN C C 13 173.023 0.06 . 1 . . . . . 277 ASN C . 50870 1 907 . 1 . 1 220 220 ASN CA C 13 52.070 0.12 . 1 . . . . . 277 ASN CA . 50870 1 908 . 1 . 1 220 220 ASN CB C 13 43.923 0.12 . 1 . . . . . 277 ASN CB . 50870 1 909 . 1 . 1 220 220 ASN N N 15 113.277 0.07 . 1 . . . . . 277 ASN N . 50870 1 910 . 1 . 1 221 221 ALA H H 1 8.129 0.01 . 1 . . . . . 278 ALA H . 50870 1 911 . 1 . 1 221 221 ALA C C 13 173.929 0.06 . 1 . . . . . 278 ALA C . 50870 1 912 . 1 . 1 221 221 ALA CA C 13 51.488 0.12 . 1 . . . . . 278 ALA CA . 50870 1 913 . 1 . 1 221 221 ALA CB C 13 22.003 0.12 . 1 . . . . . 278 ALA CB . 50870 1 914 . 1 . 1 221 221 ALA N N 15 125.556 0.07 . 1 . . . . . 278 ALA N . 50870 1 915 . 1 . 1 222 222 TRP H H 1 7.752 0.01 . 1 . . . . . 279 TRP H . 50870 1 916 . 1 . 1 222 222 TRP C C 13 173.540 0.06 . 1 . . . . . 279 TRP C . 50870 1 917 . 1 . 1 222 222 TRP CA C 13 56.804 0.12 . 1 . . . . . 279 TRP CA . 50870 1 918 . 1 . 1 222 222 TRP CB C 13 31.275 0.12 . 1 . . . . . 279 TRP CB . 50870 1 919 . 1 . 1 222 222 TRP N N 15 119.250 0.07 . 1 . . . . . 279 TRP N . 50870 1 920 . 1 . 1 223 223 MET H H 1 8.117 0.01 . 1 . . . . . 280 MET H . 50870 1 921 . 1 . 1 223 223 MET C C 13 176.848 0.06 . 1 . . . . . 280 MET C . 50870 1 922 . 1 . 1 223 223 MET CA C 13 52.090 0.12 . 1 . . . . . 280 MET CA . 50870 1 923 . 1 . 1 223 223 MET CB C 13 30.926 0.12 . 1 . . . . . 280 MET CB . 50870 1 924 . 1 . 1 223 223 MET N N 15 120.027 0.07 . 1 . . . . . 280 MET N . 50870 1 925 . 1 . 1 224 224 GLU H H 1 8.503 0.01 . 1 . . . . . 281 GLU H . 50870 1 926 . 1 . 1 224 224 GLU C C 13 174.797 0.06 . 1 . . . . . 281 GLU C . 50870 1 927 . 1 . 1 224 224 GLU CA C 13 55.135 0.12 . 1 . . . . . 281 GLU CA . 50870 1 928 . 1 . 1 224 224 GLU CB C 13 33.525 0.12 . 1 . . . . . 281 GLU CB . 50870 1 929 . 1 . 1 224 224 GLU N N 15 120.073 0.07 . 1 . . . . . 281 GLU N . 50870 1 930 . 1 . 1 225 225 THR H H 1 8.845 0.01 . 1 . . . . . 282 THR H . 50870 1 931 . 1 . 1 225 225 THR C C 13 173.799 0.06 . 1 . . . . . 282 THR C . 50870 1 932 . 1 . 1 225 225 THR CA C 13 58.045 0.12 . 1 . . . . . 282 THR CA . 50870 1 933 . 1 . 1 225 225 THR CB C 13 70.499 0.12 . 1 . . . . . 282 THR CB . 50870 1 934 . 1 . 1 225 225 THR N N 15 113.942 0.07 . 1 . . . . . 282 THR N . 50870 1 935 . 1 . 1 226 226 GLU H H 1 7.366 0.01 . 1 . . . . . 283 GLU H . 50870 1 936 . 1 . 1 226 226 GLU C C 13 173.492 0.06 . 1 . . . . . 283 GLU C . 50870 1 937 . 1 . 1 226 226 GLU CA C 13 56.881 0.12 . 1 . . . . . 283 GLU CA . 50870 1 938 . 1 . 1 226 226 GLU CB C 13 30.228 0.12 . 1 . . . . . 283 GLU CB . 50870 1 939 . 1 . 1 226 226 GLU N N 15 123.897 0.07 . 1 . . . . . 283 GLU N . 50870 1 940 . 1 . 1 227 227 ALA C C 13 176.452 0.06 . 1 . . . . . 284 ALA C . 50870 1 941 . 1 . 1 227 227 ALA CA C 13 49.529 0.12 . 1 . . . . . 284 ALA CA . 50870 1 942 . 1 . 1 227 227 ALA CB C 13 18.278 0.12 . 1 . . . . . 284 ALA CB . 50870 1 943 . 1 . 1 228 228 VAL H H 1 8.049 0.01 . 1 . . . . . 285 VAL H . 50870 1 944 . 1 . 1 228 228 VAL C C 13 173.444 0.06 . 1 . . . . . 285 VAL C . 50870 1 945 . 1 . 1 228 228 VAL CA C 13 60.489 0.12 . 1 . . . . . 285 VAL CA . 50870 1 946 . 1 . 1 228 228 VAL CB C 13 34.922 0.12 . 1 . . . . . 285 VAL CB . 50870 1 947 . 1 . 1 228 228 VAL N N 15 123.748 0.07 . 1 . . . . . 285 VAL N . 50870 1 948 . 1 . 1 229 229 ASN H H 1 9.261 0.01 . 1 . . . . . 286 ASN H . 50870 1 949 . 1 . 1 229 229 ASN C C 13 173.519 0.06 . 1 . . . . . 286 ASN C . 50870 1 950 . 1 . 1 229 229 ASN CA C 13 50.286 0.12 . 1 . . . . . 286 ASN CA . 50870 1 951 . 1 . 1 229 229 ASN CB C 13 43.263 0.12 . 1 . . . . . 286 ASN CB . 50870 1 952 . 1 . 1 229 229 ASN N N 15 125.149 0.07 . 1 . . . . . 286 ASN N . 50870 1 953 . 1 . 1 230 230 TYR C C 13 172.726 0.06 . 1 . . . . . 287 TYR C . 50870 1 954 . 1 . 1 230 230 TYR CA C 13 57.909 0.12 . 1 . . . . . 287 TYR CA . 50870 1 955 . 1 . 1 230 230 TYR CB C 13 38.996 0.12 . 1 . . . . . 287 TYR CB . 50870 1 956 . 1 . 1 231 231 HIS H H 1 8.484 0.01 . 1 . . . . . 288 HIS H . 50870 1 957 . 1 . 1 231 231 HIS C C 13 173.874 0.06 . 1 . . . . . 288 HIS C . 50870 1 958 . 1 . 1 231 231 HIS CA C 13 54.204 0.12 . 1 . . . . . 288 HIS CA . 50870 1 959 . 1 . 1 231 231 HIS CB C 13 34.767 0.12 . 1 . . . . . 288 HIS CB . 50870 1 960 . 1 . 1 231 231 HIS N N 15 123.845 0.07 . 1 . . . . . 288 HIS N . 50870 1 961 . 1 . 1 232 232 ASP H H 1 8.137 0.01 . 1 . . . . . 289 ASP H . 50870 1 962 . 1 . 1 232 232 ASP C C 13 175.296 0.06 . 1 . . . . . 289 ASP C . 50870 1 963 . 1 . 1 232 232 ASP CA C 13 51.100 0.12 . 1 . . . . . 289 ASP CA . 50870 1 964 . 1 . 1 232 232 ASP CB C 13 40.858 0.12 . 1 . . . . . 289 ASP CB . 50870 1 965 . 1 . 1 232 232 ASP N N 15 127.385 0.07 . 1 . . . . . 289 ASP N . 50870 1 966 . 1 . 1 233 233 GLU H H 1 8.339 0.01 . 1 . . . . . 290 GLU H . 50870 1 967 . 1 . 1 233 233 GLU C C 13 176.130 0.06 . 1 . . . . . 290 GLU C . 50870 1 968 . 1 . 1 233 233 GLU CA C 13 58.045 0.12 . 1 . . . . . 290 GLU CA . 50870 1 969 . 1 . 1 233 233 GLU CB C 13 29.413 0.12 . 1 . . . . . 290 GLU CB . 50870 1 970 . 1 . 1 233 233 GLU N N 15 125.131 0.07 . 1 . . . . . 290 GLU N . 50870 1 971 . 1 . 1 234 234 THR H H 1 7.885 0.01 . 1 . . . . . 291 THR H . 50870 1 972 . 1 . 1 234 234 THR C C 13 176.923 0.06 . 1 . . . . . 291 THR C . 50870 1 973 . 1 . 1 234 234 THR CA C 13 61.324 0.12 . 1 . . . . . 291 THR CA . 50870 1 974 . 1 . 1 234 234 THR CB C 13 70.227 0.12 . 1 . . . . . 291 THR CB . 50870 1 975 . 1 . 1 234 234 THR N N 15 103.878 0.07 . 1 . . . . . 291 THR N . 50870 1 976 . 1 . 1 235 235 GLY H H 1 8.193 0.01 . 1 . . . . . 292 GLY H . 50870 1 977 . 1 . 1 235 235 GLY C C 13 174.380 0.06 . 1 . . . . . 292 GLY C . 50870 1 978 . 1 . 1 235 235 GLY CA C 13 45.649 0.12 . 1 . . . . . 292 GLY CA . 50870 1 979 . 1 . 1 235 235 GLY N N 15 113.551 0.07 . 1 . . . . . 292 GLY N . 50870 1 980 . 1 . 1 236 236 GLU H H 1 7.949 0.01 . 1 . . . . . 293 GLU H . 50870 1 981 . 1 . 1 236 236 GLU C C 13 177.710 0.06 . 1 . . . . . 293 GLU C . 50870 1 982 . 1 . 1 236 236 GLU CA C 13 58.065 0.12 . 1 . . . . . 293 GLU CA . 50870 1 983 . 1 . 1 236 236 GLU CB C 13 29.723 0.12 . 1 . . . . . 293 GLU CB . 50870 1 984 . 1 . 1 236 236 GLU N N 15 118.542 0.07 . 1 . . . . . 293 GLU N . 50870 1 985 . 1 . 1 237 237 ILE H H 1 8.879 0.01 . 1 . . . . . 294 ILE H . 50870 1 986 . 1 . 1 237 237 ILE C C 13 178.516 0.06 . 1 . . . . . 294 ILE C . 50870 1 987 . 1 . 1 237 237 ILE CA C 13 63.729 0.12 . 1 . . . . . 294 ILE CA . 50870 1 988 . 1 . 1 237 237 ILE CB C 13 37.715 0.12 . 1 . . . . . 294 ILE CB . 50870 1 989 . 1 . 1 237 237 ILE N N 15 120.837 0.07 . 1 . . . . . 294 ILE N . 50870 1 990 . 1 . 1 238 238 MET H H 1 8.948 0.01 . 1 . . . . . 295 MET H . 50870 1 991 . 1 . 1 238 238 MET C C 13 178.940 0.06 . 1 . . . . . 295 MET C . 50870 1 992 . 1 . 1 238 238 MET CA C 13 54.631 0.12 . 1 . . . . . 295 MET CA . 50870 1 993 . 1 . 1 238 238 MET CB C 13 30.422 0.12 . 1 . . . . . 295 MET CB . 50870 1 994 . 1 . 1 238 238 MET N N 15 115.451 0.07 . 1 . . . . . 295 MET N . 50870 1 995 . 1 . 1 239 239 ASP H H 1 8.019 0.01 . 1 . . . . . 296 ASP H . 50870 1 996 . 1 . 1 239 239 ASP C C 13 177.081 0.06 . 1 . . . . . 296 ASP C . 50870 1 997 . 1 . 1 239 239 ASP CA C 13 56.862 0.12 . 1 . . . . . 296 ASP CA . 50870 1 998 . 1 . 1 239 239 ASP CB C 13 39.578 0.12 . 1 . . . . . 296 ASP CB . 50870 1 999 . 1 . 1 239 239 ASP N N 15 121.016 0.07 . 1 . . . . . 296 ASP N . 50870 1 1000 . 1 . 1 240 240 ASN H H 1 7.833 0.01 . 1 . . . . . 297 ASN H . 50870 1 1001 . 1 . 1 240 240 ASN C C 13 174.360 0.06 . 1 . . . . . 297 ASN C . 50870 1 1002 . 1 . 1 240 240 ASN CA C 13 52.594 0.12 . 1 . . . . . 297 ASN CA . 50870 1 1003 . 1 . 1 240 240 ASN CB C 13 38.685 0.12 . 1 . . . . . 297 ASN CB . 50870 1 1004 . 1 . 1 240 240 ASN N N 15 115.059 0.07 . 1 . . . . . 297 ASN N . 50870 1 1005 . 1 . 1 241 241 LEU H H 1 7.185 0.01 . 1 . . . . . 298 LEU H . 50870 1 1006 . 1 . 1 241 241 LEU C C 13 175.522 0.06 . 1 . . . . . 298 LEU C . 50870 1 1007 . 1 . 1 241 241 LEU CA C 13 54.185 0.12 . 1 . . . . . 298 LEU CA . 50870 1 1008 . 1 . 1 241 241 LEU CB C 13 42.100 0.12 . 1 . . . . . 298 LEU CB . 50870 1 1009 . 1 . 1 241 241 LEU N N 15 121.510 0.07 . 1 . . . . . 298 LEU N . 50870 1 1010 . 1 . 1 242 242 MET H H 1 8.717 0.01 . 1 . . . . . 299 MET H . 50870 1 1011 . 1 . 1 242 242 MET C C 13 174.941 0.06 . 1 . . . . . 299 MET C . 50870 1 1012 . 1 . 1 242 242 MET CA C 13 54.379 0.12 . 1 . . . . . 299 MET CA . 50870 1 1013 . 1 . 1 242 242 MET CB C 13 31.120 0.12 . 1 . . . . . 299 MET CB . 50870 1 1014 . 1 . 1 242 242 MET N N 15 126.085 0.07 . 1 . . . . . 299 MET N . 50870 1 1015 . 1 . 1 243 243 LEU H H 1 8.088 0.01 . 1 . . . . . 300 LEU H . 50870 1 1016 . 1 . 1 243 243 LEU C C 13 177.238 0.06 . 1 . . . . . 300 LEU C . 50870 1 1017 . 1 . 1 243 243 LEU CA C 13 54.553 0.12 . 1 . . . . . 300 LEU CA . 50870 1 1018 . 1 . 1 243 243 LEU CB C 13 40.354 0.12 . 1 . . . . . 300 LEU CB . 50870 1 1019 . 1 . 1 243 243 LEU N N 15 124.475 0.07 . 1 . . . . . 300 LEU N . 50870 1 1020 . 1 . 1 244 244 GLU H H 1 8.636 0.01 . 1 . . . . . 301 GLU H . 50870 1 1021 . 1 . 1 244 244 GLU C C 13 172.842 0.06 . 1 . . . . . 301 GLU C . 50870 1 1022 . 1 . 1 244 244 GLU CA C 13 56.183 0.12 . 1 . . . . . 301 GLU CA . 50870 1 1023 . 1 . 1 244 244 GLU CB C 13 31.857 0.12 . 1 . . . . . 301 GLU CB . 50870 1 1024 . 1 . 1 244 244 GLU N N 15 125.223 0.07 . 1 . . . . . 301 GLU N . 50870 1 1025 . 1 . 1 245 245 ALA H H 1 8.068 0.01 . 1 . . . . . 302 ALA H . 50870 1 1026 . 1 . 1 245 245 ALA C C 13 178.106 0.06 . 1 . . . . . 302 ALA C . 50870 1 1027 . 1 . 1 245 245 ALA CA C 13 51.896 0.12 . 1 . . . . . 302 ALA CA . 50870 1 1028 . 1 . 1 245 245 ALA CB C 13 17.812 0.12 . 1 . . . . . 302 ALA CB . 50870 1 1029 . 1 . 1 245 245 ALA N N 15 127.937 0.07 . 1 . . . . . 302 ALA N . 50870 1 1030 . 1 . 1 246 246 GLY H H 1 8.087 0.01 . 1 . . . . . 303 GLY H . 50870 1 1031 . 1 . 1 246 246 GLY C C 13 173.587 0.06 . 1 . . . . . 303 GLY C . 50870 1 1032 . 1 . 1 246 246 GLY CA C 13 44.195 0.12 . 1 . . . . . 303 GLY CA . 50870 1 1033 . 1 . 1 246 246 GLY N N 15 108.618 0.07 . 1 . . . . . 303 GLY N . 50870 1 1034 . 1 . 1 247 247 ASP H H 1 8.470 0.01 . 1 . . . . . 304 ASP H . 50870 1 1035 . 1 . 1 247 247 ASP C C 13 175.877 0.06 . 1 . . . . . 304 ASP C . 50870 1 1036 . 1 . 1 247 247 ASP CA C 13 55.582 0.12 . 1 . . . . . 304 ASP CA . 50870 1 1037 . 1 . 1 247 247 ASP CB C 13 40.392 0.12 . 1 . . . . . 304 ASP CB . 50870 1 1038 . 1 . 1 247 247 ASP N N 15 118.840 0.07 . 1 . . . . . 304 ASP N . 50870 1 1039 . 1 . 1 248 248 ASP H H 1 8.673 0.01 . 1 . . . . . 305 ASP H . 50870 1 1040 . 1 . 1 248 248 ASP C C 13 174.886 0.06 . 1 . . . . . 305 ASP C . 50870 1 1041 . 1 . 1 248 248 ASP CA C 13 53.971 0.12 . 1 . . . . . 305 ASP CA . 50870 1 1042 . 1 . 1 248 248 ASP CB C 13 38.918 0.12 . 1 . . . . . 305 ASP CB . 50870 1 1043 . 1 . 1 248 248 ASP N N 15 118.736 0.07 . 1 . . . . . 305 ASP N . 50870 1 1044 . 1 . 1 249 249 ALA H H 1 8.242 0.01 . 1 . . . . . 306 ALA H . 50870 1 1045 . 1 . 1 249 249 ALA C C 13 176.575 0.06 . 1 . . . . . 306 ALA C . 50870 1 1046 . 1 . 1 249 249 ALA CA C 13 50.906 0.12 . 1 . . . . . 306 ALA CA . 50870 1 1047 . 1 . 1 249 249 ALA CB C 13 20.179 0.12 . 1 . . . . . 306 ALA CB . 50870 1 1048 . 1 . 1 249 249 ALA N N 15 125.225 0.07 . 1 . . . . . 306 ALA N . 50870 1 1049 . 1 . 1 250 250 GLY H H 1 8.965 0.01 . 1 . . . . . 307 GLY H . 50870 1 1050 . 1 . 1 250 250 GLY C C 13 173.943 0.06 . 1 . . . . . 307 GLY C . 50870 1 1051 . 1 . 1 250 250 GLY CA C 13 44.796 0.12 . 1 . . . . . 307 GLY CA . 50870 1 1052 . 1 . 1 250 250 GLY N N 15 108.611 0.07 . 1 . . . . . 307 GLY N . 50870 1 1053 . 1 . 1 255 255 VAL C C 13 174.975 0.06 . 1 . . . . . 312 VAL C . 50870 1 1054 . 1 . 1 255 255 VAL CA C 13 60.431 0.12 . 1 . . . . . 312 VAL CA . 50870 1 1055 . 1 . 1 255 255 VAL CB C 13 33.409 0.12 . 1 . . . . . 312 VAL CB . 50870 1 1056 . 1 . 1 256 256 ASP H H 1 8.363 0.01 . 1 . . . . . 313 ASP H . 50870 1 1057 . 1 . 1 256 256 ASP C C 13 176.274 0.06 . 1 . . . . . 313 ASP C . 50870 1 1058 . 1 . 1 256 256 ASP CA C 13 54.301 0.12 . 1 . . . . . 313 ASP CA . 50870 1 1059 . 1 . 1 256 256 ASP CB C 13 39.461 0.12 . 1 . . . . . 313 ASP CB . 50870 1 1060 . 1 . 1 256 256 ASP N N 15 126.945 0.07 . 1 . . . . . 313 ASP N . 50870 1 1061 . 1 . 1 257 257 ILE H H 1 9.172 0.01 . 1 . . . . . 314 ILE H . 50870 1 1062 . 1 . 1 257 257 ILE C C 13 176.048 0.06 . 1 . . . . . 314 ILE C . 50870 1 1063 . 1 . 1 257 257 ILE CA C 13 64.195 0.12 . 1 . . . . . 314 ILE CA . 50870 1 1064 . 1 . 1 257 257 ILE CB C 13 36.513 0.12 . 1 . . . . . 314 ILE CB . 50870 1 1065 . 1 . 1 257 257 ILE N N 15 123.644 0.07 . 1 . . . . . 314 ILE N . 50870 1 1066 . 1 . 1 258 258 ASN H H 1 7.037 0.01 . 1 . . . . . 315 ASN H . 50870 1 1067 . 1 . 1 258 258 ASN C C 13 172.965 0.06 . 1 . . . . . 315 ASN C . 50870 1 1068 . 1 . 1 258 258 ASN CA C 13 52.594 0.12 . 1 . . . . . 315 ASN CA . 50870 1 1069 . 1 . 1 258 258 ASN CB C 13 39.772 0.12 . 1 . . . . . 315 ASN CB . 50870 1 1070 . 1 . 1 258 258 ASN N N 15 117.987 0.07 . 1 . . . . . 315 ASN N . 50870 1 1071 . 1 . 1 259 259 ASP H H 1 7.675 0.01 . 1 . . . . . 316 ASP H . 50870 1 1072 . 1 . 1 259 259 ASP C C 13 176.623 0.06 . 1 . . . . . 316 ASP C . 50870 1 1073 . 1 . 1 259 259 ASP CA C 13 54.204 0.12 . 1 . . . . . 316 ASP CA . 50870 1 1074 . 1 . 1 259 259 ASP CB C 13 38.453 0.12 . 1 . . . . . 316 ASP CB . 50870 1 1075 . 1 . 1 259 259 ASP N N 15 117.758 0.07 . 1 . . . . . 316 ASP N . 50870 1 1076 . 1 . 1 260 260 LYS H H 1 7.891 0.01 . 1 . . . . . 317 LYS H . 50870 1 1077 . 1 . 1 260 260 LYS C C 13 177.094 0.06 . 1 . . . . . 317 LYS C . 50870 1 1078 . 1 . 1 260 260 LYS CA C 13 54.127 0.12 . 1 . . . . . 317 LYS CA . 50870 1 1079 . 1 . 1 260 260 LYS CB C 13 30.732 0.12 . 1 . . . . . 317 LYS CB . 50870 1 1080 . 1 . 1 260 260 LYS N N 15 119.978 0.07 . 1 . . . . . 317 LYS N . 50870 1 1081 . 1 . 1 261 261 LEU H H 1 6.963 0.01 . 1 . . . . . 318 LEU H . 50870 1 1082 . 1 . 1 261 261 LEU C C 13 176.664 0.06 . 1 . . . . . 318 LEU C . 50870 1 1083 . 1 . 1 261 261 LEU CA C 13 55.388 0.12 . 1 . . . . . 318 LEU CA . 50870 1 1084 . 1 . 1 261 261 LEU CB C 13 42.177 0.12 . 1 . . . . . 318 LEU CB . 50870 1 1085 . 1 . 1 261 261 LEU N N 15 121.039 0.07 . 1 . . . . . 318 LEU N . 50870 1 1086 . 1 . 1 262 262 LYS H H 1 8.567 0.01 . 1 . . . . . 319 LYS H . 50870 1 1087 . 1 . 1 262 262 LYS C C 13 175.625 0.06 . 1 . . . . . 319 LYS C . 50870 1 1088 . 1 . 1 262 262 LYS CA C 13 54.922 0.12 . 1 . . . . . 319 LYS CA . 50870 1 1089 . 1 . 1 262 262 LYS CB C 13 31.585 0.12 . 1 . . . . . 319 LYS CB . 50870 1 1090 . 1 . 1 262 262 LYS N N 15 128.569 0.07 . 1 . . . . . 319 LYS N . 50870 1 1091 . 1 . 1 263 263 LEU H H 1 8.171 0.01 . 1 . . . . . 320 LEU H . 50870 1 1092 . 1 . 1 263 263 LEU C C 13 175.836 0.06 . 1 . . . . . 320 LEU C . 50870 1 1093 . 1 . 1 263 263 LEU CA C 13 52.245 0.12 . 1 . . . . . 320 LEU CA . 50870 1 1094 . 1 . 1 263 263 LEU CB C 13 47.454 0.12 . 1 . . . . . 320 LEU CB . 50870 1 1095 . 1 . 1 263 263 LEU N N 15 123.337 0.07 . 1 . . . . . 320 LEU N . 50870 1 1096 . 1 . 1 264 264 TYR H H 1 8.926 0.01 . 1 . . . . . 321 TYR H . 50870 1 1097 . 1 . 1 264 264 TYR C C 13 173.608 0.06 . 1 . . . . . 321 TYR C . 50870 1 1098 . 1 . 1 264 264 TYR CA C 13 56.648 0.12 . 1 . . . . . 321 TYR CA . 50870 1 1099 . 1 . 1 264 264 TYR CB C 13 40.742 0.12 . 1 . . . . . 321 TYR CB . 50870 1 1100 . 1 . 1 264 264 TYR N N 15 120.571 0.07 . 1 . . . . . 321 TYR N . 50870 1 1101 . 1 . 1 265 265 ALA H H 1 7.716 0.01 . 1 . . . . . 322 ALA H . 50870 1 1102 . 1 . 1 265 265 ALA C C 13 176.561 0.06 . 1 . . . . . 322 ALA C . 50870 1 1103 . 1 . 1 265 265 ALA CA C 13 52.361 0.12 . 1 . . . . . 322 ALA CA . 50870 1 1104 . 1 . 1 265 265 ALA CB C 13 16.455 0.12 . 1 . . . . . 322 ALA CB . 50870 1 1105 . 1 . 1 265 265 ALA N N 15 124.269 0.07 . 1 . . . . . 322 ALA N . 50870 1 1106 . 1 . 1 266 266 SER H H 1 6.139 0.01 . 1 . . . . . 323 SER H . 50870 1 1107 . 1 . 1 266 266 SER C C 13 174.606 0.06 . 1 . . . . . 323 SER C . 50870 1 1108 . 1 . 1 266 266 SER CA C 13 55.776 0.12 . 1 . . . . . 323 SER CA . 50870 1 1109 . 1 . 1 266 266 SER CB C 13 60.955 0.12 . 1 . . . . . 323 SER CB . 50870 1 1110 . 1 . 1 266 266 SER N N 15 112.399 0.07 . 1 . . . . . 323 SER N . 50870 1 1111 . 1 . 1 267 267 HIS H H 1 8.613 0.01 . 1 . . . . . 324 HIS H . 50870 1 1112 . 1 . 1 267 267 HIS C C 13 178.448 0.06 . 1 . . . . . 324 HIS C . 50870 1 1113 . 1 . 1 267 267 HIS CA C 13 58.414 0.12 . 1 . . . . . 324 HIS CA . 50870 1 1114 . 1 . 1 267 267 HIS CB C 13 32.206 0.12 . 1 . . . . . 324 HIS CB . 50870 1 1115 . 1 . 1 267 267 HIS N N 15 121.527 0.07 . 1 . . . . . 324 HIS N . 50870 1 1116 . 1 . 1 268 268 SER H H 1 9.497 0.01 . 1 . . . . . 325 SER H . 50870 1 1117 . 1 . 1 268 268 SER C C 13 176.076 0.06 . 1 . . . . . 325 SER C . 50870 1 1118 . 1 . 1 268 268 SER CA C 13 62.875 0.12 . 1 . . . . . 325 SER CA . 50870 1 1119 . 1 . 1 268 268 SER CB C 13 61.653 0.12 . 1 . . . . . 325 SER CB . 50870 1 1120 . 1 . 1 268 268 SER N N 15 116.058 0.07 . 1 . . . . . 325 SER N . 50870 1 1121 . 1 . 1 269 269 GLN H H 1 7.505 0.01 . 1 . . . . . 326 GLN H . 50870 1 1122 . 1 . 1 269 269 GLN C C 13 178.209 0.06 . 1 . . . . . 326 GLN C . 50870 1 1123 . 1 . 1 269 269 GLN CA C 13 57.851 0.12 . 1 . . . . . 326 GLN CA . 50870 1 1124 . 1 . 1 269 269 GLN CB C 13 26.464 0.12 . 1 . . . . . 326 GLN CB . 50870 1 1125 . 1 . 1 269 269 GLN N N 15 120.803 0.07 . 1 . . . . . 326 GLN N . 50870 1 1126 . 1 . 1 270 270 PHE H H 1 6.740 0.01 . 1 . . . . . 327 PHE H . 50870 1 1127 . 1 . 1 270 270 PHE C C 13 177.846 0.06 . 1 . . . . . 327 PHE C . 50870 1 1128 . 1 . 1 270 270 PHE CA C 13 55.679 0.12 . 1 . . . . . 327 PHE CA . 50870 1 1129 . 1 . 1 270 270 PHE CB C 13 35.310 0.12 . 1 . . . . . 327 PHE CB . 50870 1 1130 . 1 . 1 270 270 PHE N N 15 118.690 0.07 . 1 . . . . . 327 PHE N . 50870 1 1131 . 1 . 1 271 271 ILE C C 13 176.917 0.06 . 1 . . . . . 328 ILE C . 50870 1 1132 . 1 . 1 271 271 ILE CA C 13 61.867 0.12 . 1 . . . . . 328 ILE CA . 50870 1 1133 . 1 . 1 272 272 LYS H H 1 7.510 0.01 . 1 . . . . . 329 LYS H . 50870 1 1134 . 1 . 1 272 272 LYS C C 13 178.222 0.06 . 1 . . . . . 329 LYS C . 50870 1 1135 . 1 . 1 272 272 LYS CA C 13 59.345 0.12 . 1 . . . . . 329 LYS CA . 50870 1 1136 . 1 . 1 272 272 LYS CB C 13 31.469 0.12 . 1 . . . . . 329 LYS CB . 50870 1 1137 . 1 . 1 272 272 LYS N N 15 123.138 0.07 . 1 . . . . . 329 LYS N . 50870 1 1138 . 1 . 1 273 273 LEU H H 1 6.796 0.01 . 1 . . . . . 330 LEU H . 50870 1 1139 . 1 . 1 273 273 LEU C C 13 179.644 0.06 . 1 . . . . . 330 LEU C . 50870 1 1140 . 1 . 1 273 273 LEU CA C 13 57.133 0.12 . 1 . . . . . 330 LEU CA . 50870 1 1141 . 1 . 1 273 273 LEU CB C 13 41.595 0.12 . 1 . . . . . 330 LEU CB . 50870 1 1142 . 1 . 1 273 273 LEU N N 15 116.868 0.07 . 1 . . . . . 330 LEU N . 50870 1 1143 . 1 . 1 275 275 ALA C C 13 179.672 0.06 . 1 . . . . . 332 ALA C . 50870 1 1144 . 1 . 1 275 275 ALA CA C 13 55.077 0.12 . 1 . . . . . 332 ALA CA . 50870 1 1145 . 1 . 1 275 275 ALA CB C 13 16.377 0.12 . 1 . . . . . 332 ALA CB . 50870 1 1146 . 1 . 1 276 276 GLU H H 1 7.935 0.01 . 1 . . . . . 333 GLU H . 50870 1 1147 . 1 . 1 276 276 GLU C C 13 180.745 0.06 . 1 . . . . . 333 GLU C . 50870 1 1148 . 1 . 1 276 276 GLU CA C 13 58.782 0.12 . 1 . . . . . 333 GLU CA . 50870 1 1149 . 1 . 1 276 276 GLU CB C 13 28.753 0.12 . 1 . . . . . 333 GLU CB . 50870 1 1150 . 1 . 1 276 276 GLU N N 15 117.088 0.07 . 1 . . . . . 333 GLU N . 50870 1 1151 . 1 . 1 277 277 LYS H H 1 8.146 0.01 . 1 . . . . . 334 LYS H . 50870 1 1152 . 1 . 1 277 277 LYS C C 13 178.626 0.06 . 1 . . . . . 334 LYS C . 50870 1 1153 . 1 . 1 277 277 LYS CA C 13 57.715 0.12 . 1 . . . . . 334 LYS CA . 50870 1 1154 . 1 . 1 277 277 LYS CB C 13 31.198 0.12 . 1 . . . . . 334 LYS CB . 50870 1 1155 . 1 . 1 277 277 LYS N N 15 119.358 0.07 . 1 . . . . . 334 LYS N . 50870 1 1156 . 1 . 1 278 278 ARG H H 1 7.763 0.01 . 1 . . . . . 335 ARG H . 50870 1 1157 . 1 . 1 278 278 ARG C C 13 174.428 0.06 . 1 . . . . . 335 ARG C . 50870 1 1158 . 1 . 1 278 278 ARG CA C 13 54.767 0.12 . 1 . . . . . 335 ARG CA . 50870 1 1159 . 1 . 1 278 278 ARG CB C 13 27.977 0.12 . 1 . . . . . 335 ARG CB . 50870 1 1160 . 1 . 1 278 278 ARG N N 15 115.147 0.07 . 1 . . . . . 335 ARG N . 50870 1 1161 . 1 . 1 279 279 ASP H H 1 7.769 0.01 . 1 . . . . . 336 ASP H . 50870 1 1162 . 1 . 1 279 279 ASP C C 13 173.765 0.06 . 1 . . . . . 336 ASP C . 50870 1 1163 . 1 . 1 279 279 ASP CA C 13 54.786 0.12 . 1 . . . . . 336 ASP CA . 50870 1 1164 . 1 . 1 279 279 ASP CB C 13 38.918 0.12 . 1 . . . . . 336 ASP CB . 50870 1 1165 . 1 . 1 279 279 ASP N N 15 120.877 0.07 . 1 . . . . . 336 ASP N . 50870 1 1166 . 1 . 1 280 280 ALA H H 1 8.709 0.01 . 1 . . . . . 337 ALA H . 50870 1 1167 . 1 . 1 280 280 ALA C C 13 176.322 0.06 . 1 . . . . . 337 ALA C . 50870 1 1168 . 1 . 1 280 280 ALA CA C 13 49.529 0.12 . 1 . . . . . 337 ALA CA . 50870 1 1169 . 1 . 1 280 280 ALA CB C 13 23.593 0.12 . 1 . . . . . 337 ALA CB . 50870 1 1170 . 1 . 1 280 280 ALA N N 15 119.192 0.07 . 1 . . . . . 337 ALA N . 50870 1 1171 . 1 . 1 281 281 HIS H H 1 8.709 0.01 . 1 . . . . . 338 HIS H . 50870 1 1172 . 1 . 1 281 281 HIS C C 13 173.998 0.06 . 1 . . . . . 338 HIS C . 50870 1 1173 . 1 . 1 281 281 HIS CA C 13 59.422 0.12 . 1 . . . . . 338 HIS CA . 50870 1 1174 . 1 . 1 281 281 HIS CB C 13 30.460 0.12 . 1 . . . . . 338 HIS CB . 50870 1 1175 . 1 . 1 281 281 HIS N N 15 118.987 0.07 . 1 . . . . . 338 HIS N . 50870 1 1176 . 1 . 1 282 282 TRP H H 1 7.664 0.01 . 1 . . . . . 339 TRP H . 50870 1 1177 . 1 . 1 282 282 TRP C C 13 172.357 0.06 . 1 . . . . . 339 TRP C . 50870 1 1178 . 1 . 1 282 282 TRP CA C 13 58.006 0.12 . 1 . . . . . 339 TRP CA . 50870 1 1179 . 1 . 1 282 282 TRP N N 15 123.697 0.07 . 1 . . . . . 339 TRP N . 50870 1 1180 . 1 . 1 283 283 GLU H H 1 7.917 0.01 . 1 . . . . . 340 GLU H . 50870 1 1181 . 1 . 1 283 283 GLU C C 13 175.727 0.06 . 1 . . . . . 340 GLU C . 50870 1 1182 . 1 . 1 283 283 GLU CA C 13 54.418 0.12 . 1 . . . . . 340 GLU CA . 50870 1 1183 . 1 . 1 283 283 GLU CB C 13 31.042 0.12 . 1 . . . . . 340 GLU CB . 50870 1 1184 . 1 . 1 283 283 GLU N N 15 116.786 0.07 . 1 . . . . . 340 GLU N . 50870 1 1185 . 1 . 1 284 284 ASN H H 1 8.609 0.01 . 1 . . . . . 341 ASN H . 50870 1 1186 . 1 . 1 284 284 ASN C C 13 174.811 0.06 . 1 . . . . . 341 ASN C . 50870 1 1187 . 1 . 1 284 284 ASN CA C 13 53.021 0.12 . 1 . . . . . 341 ASN CA . 50870 1 1188 . 1 . 1 284 284 ASN CB C 13 37.638 0.12 . 1 . . . . . 341 ASN CB . 50870 1 1189 . 1 . 1 284 284 ASN N N 15 123.418 0.07 . 1 . . . . . 341 ASN N . 50870 1 1190 . 1 . 1 285 285 LEU H H 1 7.852 0.01 . 1 . . . . . 342 LEU H . 50870 1 1191 . 1 . 1 285 285 LEU C C 13 176.035 0.06 . 1 . . . . . 342 LEU C . 50870 1 1192 . 1 . 1 285 285 LEU CA C 13 54.612 0.12 . 1 . . . . . 342 LEU CA . 50870 1 1193 . 1 . 1 285 285 LEU CB C 13 42.100 0.12 . 1 . . . . . 342 LEU CB . 50870 1 1194 . 1 . 1 285 285 LEU N N 15 121.770 0.07 . 1 . . . . . 342 LEU N . 50870 1 1195 . 1 . 1 286 286 TYR H H 1 7.979 0.01 . 1 . . . . . 343 TYR H . 50870 1 1196 . 1 . 1 286 286 TYR C C 13 175.194 0.06 . 1 . . . . . 343 TYR C . 50870 1 1197 . 1 . 1 286 286 TYR CA C 13 57.133 0.12 . 1 . . . . . 343 TYR CA . 50870 1 1198 . 1 . 1 286 286 TYR CB C 13 38.220 0.12 . 1 . . . . . 343 TYR CB . 50870 1 1199 . 1 . 1 286 286 TYR N N 15 121.064 0.07 . 1 . . . . . 343 TYR N . 50870 1 1200 . 1 . 1 287 287 PHE H H 1 8.022 0.01 . 1 . . . . . 344 PHE H . 50870 1 1201 . 1 . 1 287 287 PHE C C 13 174.428 0.06 . 1 . . . . . 344 PHE C . 50870 1 1202 . 1 . 1 287 287 PHE CA C 13 57.327 0.12 . 1 . . . . . 344 PHE CA . 50870 1 1203 . 1 . 1 287 287 PHE CB C 13 39.073 0.12 . 1 . . . . . 344 PHE CB . 50870 1 1204 . 1 . 1 287 287 PHE N N 15 123.282 0.07 . 1 . . . . . 344 PHE N . 50870 1 1205 . 1 . 1 288 288 GLN H H 1 7.653 0.01 . 1 . . . . . 345 GLN H . 50870 1 1206 . 1 . 1 288 288 GLN C C 13 180.171 0.06 . 1 . . . . . 345 GLN C . 50870 1 1207 . 1 . 1 288 288 GLN CA C 13 56.959 0.12 . 1 . . . . . 345 GLN CA . 50870 1 1208 . 1 . 1 288 288 GLN CB C 13 29.801 0.12 . 1 . . . . . 345 GLN CB . 50870 1 1209 . 1 . 1 288 288 GLN N N 15 126.913 0.07 . 1 . . . . . 345 GLN N . 50870 1 stop_ save_