data_50385 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50385 _Entry.Title ; Proton solid-state NMR assignment of pRN1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-07-10 _Entry.Accession_date 2020-07-10 _Entry.Last_release_date 2020-07-10 _Entry.Original_release_date 2020-07-10 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solid-state _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Denis Lacabanne . . . . 50385 2 Julien Boudet . . . . 50385 3 'Alexander A.' Malar . . . . 50385 4 Pengzhi Wu . . . . 50385 5 Loic Salmon . . . . 50385 6 'Frederic H.-T.' Allain . . . . 50385 7 'Beat H.' Meier . . . . 50385 8 Thomas Wiegand . . . . 50385 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50385 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 169 50385 '15N chemical shifts' 172 50385 '1H chemical shifts' 303 50385 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 . . 2020-12-10 2020-07-10 update BMRB 'update entry citation' 50385 1 . . 2020-07-18 2020-07-10 original author 'original release' 50385 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50385 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33238710 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Protein Side-Chain-DNA Contacts Probed by Fast Magic-Angle Spinning NMR ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Phys. Chem. B' _Citation.Journal_name_full . _Citation.Journal_volume 124 _Citation.Journal_issue 49 _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 11089 _Citation.Page_last 11097 _Citation.Year 2020 _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 Denis Lacabanne . . . . 50385 1 2 Julien Boudet . . . . 50385 1 3 'Alexander A.' Malar . . . . 50385 1 4 Pengzhi Wu . . . . 50385 1 5 Riccardo Cadalbert . . . . 50385 1 6 Loic Salmon . . . . 50385 1 7 'Frederic H.-T.' Allain . . . . 50385 1 8 'Beat H.' Meier . . . . 50385 1 9 Thomas Wiegand . . . . 50385 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50385 _Assembly.ID 1 _Assembly.Name pRN1_ATP_DNA _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 . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 pRN1 1 $entity_1 . . yes native no no . . . 50385 1 2 ATP 2 $entity_ATP . . yes native no no . . . 50385 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50385 _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 ; MINKRSKVILHGNVKKTRRT GVYMISLDNSGNKDFSSNFS SERIRYAKWFLEHGFNIIPI DPESKKPVLKEWQKYSHEMP SDEEKQRFLKMIEEGYNYAI PGGQKGLVILDFESKEKLKA WIGESALEELCRKTLCTNTV HGGIHIYVLSNDIPPHKINP LFEENGKGIIDLQSYNSYVL GLGSCVNHLHCTTDKCPWKE QNYTTCYTLYNELKEISKVD LKSLLRFLAEKGKRLGITLS KTAKEWLEGKKEEEDTVVEF EELRKELVKRDSGKPVEKIK EEICTKSPPKLIKEIICENK TYADVNIDRSRGDWHVILYL MKHGVTDPDKILELLPRDSK AKENEKWNTQKYFVITLSKA WSVVKKYLEA ; _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 370 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state unknown _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 none _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 50385 1 2 . ILE . 50385 1 3 . ASN . 50385 1 4 . LYS . 50385 1 5 . ARG . 50385 1 6 . SER . 50385 1 7 . LYS . 50385 1 8 . VAL . 50385 1 9 . ILE . 50385 1 10 . LEU . 50385 1 11 . HIS . 50385 1 12 . GLY . 50385 1 13 . ASN . 50385 1 14 . VAL . 50385 1 15 . LYS . 50385 1 16 . LYS . 50385 1 17 . THR . 50385 1 18 . ARG . 50385 1 19 . ARG . 50385 1 20 . THR . 50385 1 21 . GLY . 50385 1 22 . VAL . 50385 1 23 . TYR . 50385 1 24 . MET . 50385 1 25 . ILE . 50385 1 26 . SER . 50385 1 27 . LEU . 50385 1 28 . ASP . 50385 1 29 . ASN . 50385 1 30 . SER . 50385 1 31 . GLY . 50385 1 32 . ASN . 50385 1 33 . LYS . 50385 1 34 . ASP . 50385 1 35 . PHE . 50385 1 36 . SER . 50385 1 37 . SER . 50385 1 38 . ASN . 50385 1 39 . PHE . 50385 1 40 . SER . 50385 1 41 . SER . 50385 1 42 . GLU . 50385 1 43 . ARG . 50385 1 44 . ILE . 50385 1 45 . ARG . 50385 1 46 . TYR . 50385 1 47 . ALA . 50385 1 48 . LYS . 50385 1 49 . TRP . 50385 1 50 . PHE . 50385 1 51 . LEU . 50385 1 52 . GLU . 50385 1 53 . HIS . 50385 1 54 . GLY . 50385 1 55 . PHE . 50385 1 56 . ASN . 50385 1 57 . ILE . 50385 1 58 . ILE . 50385 1 59 . PRO . 50385 1 60 . ILE . 50385 1 61 . ASP . 50385 1 62 . PRO . 50385 1 63 . GLU . 50385 1 64 . SER . 50385 1 65 . LYS . 50385 1 66 . LYS . 50385 1 67 . PRO . 50385 1 68 . VAL . 50385 1 69 . LEU . 50385 1 70 . LYS . 50385 1 71 . GLU . 50385 1 72 . TRP . 50385 1 73 . GLN . 50385 1 74 . LYS . 50385 1 75 . TYR . 50385 1 76 . SER . 50385 1 77 . HIS . 50385 1 78 . GLU . 50385 1 79 . MET . 50385 1 80 . PRO . 50385 1 81 . SER . 50385 1 82 . ASP . 50385 1 83 . GLU . 50385 1 84 . GLU . 50385 1 85 . LYS . 50385 1 86 . GLN . 50385 1 87 . ARG . 50385 1 88 . PHE . 50385 1 89 . LEU . 50385 1 90 . LYS . 50385 1 91 . MET . 50385 1 92 . ILE . 50385 1 93 . GLU . 50385 1 94 . GLU . 50385 1 95 . GLY . 50385 1 96 . TYR . 50385 1 97 . ASN . 50385 1 98 . TYR . 50385 1 99 . ALA . 50385 1 100 . ILE . 50385 1 101 . PRO . 50385 1 102 . GLY . 50385 1 103 . GLY . 50385 1 104 . GLN . 50385 1 105 . LYS . 50385 1 106 . GLY . 50385 1 107 . LEU . 50385 1 108 . VAL . 50385 1 109 . ILE . 50385 1 110 . LEU . 50385 1 111 . ASP . 50385 1 112 . PHE . 50385 1 113 . GLU . 50385 1 114 . SER . 50385 1 115 . LYS . 50385 1 116 . GLU . 50385 1 117 . LYS . 50385 1 118 . LEU . 50385 1 119 . LYS . 50385 1 120 . ALA . 50385 1 121 . TRP . 50385 1 122 . ILE . 50385 1 123 . GLY . 50385 1 124 . GLU . 50385 1 125 . SER . 50385 1 126 . ALA . 50385 1 127 . LEU . 50385 1 128 . GLU . 50385 1 129 . GLU . 50385 1 130 . LEU . 50385 1 131 . CYS . 50385 1 132 . ARG . 50385 1 133 . LYS . 50385 1 134 . THR . 50385 1 135 . LEU . 50385 1 136 . CYS . 50385 1 137 . THR . 50385 1 138 . ASN . 50385 1 139 . THR . 50385 1 140 . VAL . 50385 1 141 . HIS . 50385 1 142 . GLY . 50385 1 143 . GLY . 50385 1 144 . ILE . 50385 1 145 . HIS . 50385 1 146 . ILE . 50385 1 147 . TYR . 50385 1 148 . VAL . 50385 1 149 . LEU . 50385 1 150 . SER . 50385 1 151 . ASN . 50385 1 152 . ASP . 50385 1 153 . ILE . 50385 1 154 . PRO . 50385 1 155 . PRO . 50385 1 156 . HIS . 50385 1 157 . LYS . 50385 1 158 . ILE . 50385 1 159 . ASN . 50385 1 160 . PRO . 50385 1 161 . LEU . 50385 1 162 . PHE . 50385 1 163 . GLU . 50385 1 164 . GLU . 50385 1 165 . ASN . 50385 1 166 . GLY . 50385 1 167 . LYS . 50385 1 168 . GLY . 50385 1 169 . ILE . 50385 1 170 . ILE . 50385 1 171 . ASP . 50385 1 172 . LEU . 50385 1 173 . GLN . 50385 1 174 . SER . 50385 1 175 . TYR . 50385 1 176 . ASN . 50385 1 177 . SER . 50385 1 178 . TYR . 50385 1 179 . VAL . 50385 1 180 . LEU . 50385 1 181 . GLY . 50385 1 182 . LEU . 50385 1 183 . GLY . 50385 1 184 . SER . 50385 1 185 . CYS . 50385 1 186 . VAL . 50385 1 187 . ASN . 50385 1 188 . HIS . 50385 1 189 . LEU . 50385 1 190 . HIS . 50385 1 191 . CYS . 50385 1 192 . THR . 50385 1 193 . THR . 50385 1 194 . ASP . 50385 1 195 . LYS . 50385 1 196 . CYS . 50385 1 197 . PRO . 50385 1 198 . TRP . 50385 1 199 . LYS . 50385 1 200 . GLU . 50385 1 201 . GLN . 50385 1 202 . ASN . 50385 1 203 . TYR . 50385 1 204 . THR . 50385 1 205 . THR . 50385 1 206 . CYS . 50385 1 207 . TYR . 50385 1 208 . THR . 50385 1 209 . LEU . 50385 1 210 . TYR . 50385 1 211 . ASN . 50385 1 212 . GLU . 50385 1 213 . LEU . 50385 1 214 . LYS . 50385 1 215 . GLU . 50385 1 216 . ILE . 50385 1 217 . SER . 50385 1 218 . LYS . 50385 1 219 . VAL . 50385 1 220 . ASP . 50385 1 221 . LEU . 50385 1 222 . LYS . 50385 1 223 . SER . 50385 1 224 . LEU . 50385 1 225 . LEU . 50385 1 226 . ARG . 50385 1 227 . PHE . 50385 1 228 . LEU . 50385 1 229 . ALA . 50385 1 230 . GLU . 50385 1 231 . LYS . 50385 1 232 . GLY . 50385 1 233 . LYS . 50385 1 234 . ARG . 50385 1 235 . LEU . 50385 1 236 . GLY . 50385 1 237 . ILE . 50385 1 238 . THR . 50385 1 239 . LEU . 50385 1 240 . SER . 50385 1 241 . LYS . 50385 1 242 . THR . 50385 1 243 . ALA . 50385 1 244 . LYS . 50385 1 245 . GLU . 50385 1 246 . TRP . 50385 1 247 . LEU . 50385 1 248 . GLU . 50385 1 249 . GLY . 50385 1 250 . LYS . 50385 1 251 . LYS . 50385 1 252 . GLU . 50385 1 253 . GLU . 50385 1 254 . GLU . 50385 1 255 . ASP . 50385 1 256 . THR . 50385 1 257 . VAL . 50385 1 258 . VAL . 50385 1 259 . GLU . 50385 1 260 . PHE . 50385 1 261 . GLU . 50385 1 262 . GLU . 50385 1 263 . LEU . 50385 1 264 . ARG . 50385 1 265 . LYS . 50385 1 266 . GLU . 50385 1 267 . LEU . 50385 1 268 . VAL . 50385 1 269 . LYS . 50385 1 270 . ARG . 50385 1 271 . ASP . 50385 1 272 . SER . 50385 1 273 . GLY . 50385 1 274 . LYS . 50385 1 275 . PRO . 50385 1 276 . VAL . 50385 1 277 . GLU . 50385 1 278 . LYS . 50385 1 279 . ILE . 50385 1 280 . LYS . 50385 1 281 . GLU . 50385 1 282 . GLU . 50385 1 283 . ILE . 50385 1 284 . CYS . 50385 1 285 . THR . 50385 1 286 . LYS . 50385 1 287 . SER . 50385 1 288 . PRO . 50385 1 289 . PRO . 50385 1 290 . LYS . 50385 1 291 . LEU . 50385 1 292 . ILE . 50385 1 293 . LYS . 50385 1 294 . GLU . 50385 1 295 . ILE . 50385 1 296 . ILE . 50385 1 297 . CYS . 50385 1 298 . GLU . 50385 1 299 . ASN . 50385 1 300 . LYS . 50385 1 301 . THR . 50385 1 302 . TYR . 50385 1 303 . ALA . 50385 1 304 . ASP . 50385 1 305 . VAL . 50385 1 306 . ASN . 50385 1 307 . ILE . 50385 1 308 . ASP . 50385 1 309 . ARG . 50385 1 310 . SER . 50385 1 311 . ARG . 50385 1 312 . GLY . 50385 1 313 . ASP . 50385 1 314 . TRP . 50385 1 315 . HIS . 50385 1 316 . VAL . 50385 1 317 . ILE . 50385 1 318 . LEU . 50385 1 319 . TYR . 50385 1 320 . LEU . 50385 1 321 . MET . 50385 1 322 . LYS . 50385 1 323 . HIS . 50385 1 324 . GLY . 50385 1 325 . VAL . 50385 1 326 . THR . 50385 1 327 . ASP . 50385 1 328 . PRO . 50385 1 329 . ASP . 50385 1 330 . LYS . 50385 1 331 . ILE . 50385 1 332 . LEU . 50385 1 333 . GLU . 50385 1 334 . LEU . 50385 1 335 . LEU . 50385 1 336 . PRO . 50385 1 337 . ARG . 50385 1 338 . ASP . 50385 1 339 . SER . 50385 1 340 . LYS . 50385 1 341 . ALA . 50385 1 342 . LYS . 50385 1 343 . GLU . 50385 1 344 . ASN . 50385 1 345 . GLU . 50385 1 346 . LYS . 50385 1 347 . TRP . 50385 1 348 . ASN . 50385 1 349 . THR . 50385 1 350 . GLN . 50385 1 351 . LYS . 50385 1 352 . TYR . 50385 1 353 . PHE . 50385 1 354 . VAL . 50385 1 355 . ILE . 50385 1 356 . THR . 50385 1 357 . LEU . 50385 1 358 . SER . 50385 1 359 . LYS . 50385 1 360 . ALA . 50385 1 361 . TRP . 50385 1 362 . SER . 50385 1 363 . VAL . 50385 1 364 . VAL . 50385 1 365 . LYS . 50385 1 366 . LYS . 50385 1 367 . TYR . 50385 1 368 . LEU . 50385 1 369 . GLU . 50385 1 370 . ALA . 50385 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 50385 1 . ILE 2 2 50385 1 . ASN 3 3 50385 1 . LYS 4 4 50385 1 . ARG 5 5 50385 1 . SER 6 6 50385 1 . LYS 7 7 50385 1 . VAL 8 8 50385 1 . ILE 9 9 50385 1 . LEU 10 10 50385 1 . HIS 11 11 50385 1 . GLY 12 12 50385 1 . ASN 13 13 50385 1 . VAL 14 14 50385 1 . LYS 15 15 50385 1 . LYS 16 16 50385 1 . THR 17 17 50385 1 . ARG 18 18 50385 1 . ARG 19 19 50385 1 . THR 20 20 50385 1 . GLY 21 21 50385 1 . VAL 22 22 50385 1 . TYR 23 23 50385 1 . MET 24 24 50385 1 . ILE 25 25 50385 1 . SER 26 26 50385 1 . LEU 27 27 50385 1 . ASP 28 28 50385 1 . ASN 29 29 50385 1 . SER 30 30 50385 1 . GLY 31 31 50385 1 . ASN 32 32 50385 1 . LYS 33 33 50385 1 . ASP 34 34 50385 1 . PHE 35 35 50385 1 . SER 36 36 50385 1 . SER 37 37 50385 1 . ASN 38 38 50385 1 . PHE 39 39 50385 1 . SER 40 40 50385 1 . SER 41 41 50385 1 . GLU 42 42 50385 1 . ARG 43 43 50385 1 . ILE 44 44 50385 1 . ARG 45 45 50385 1 . TYR 46 46 50385 1 . ALA 47 47 50385 1 . LYS 48 48 50385 1 . TRP 49 49 50385 1 . PHE 50 50 50385 1 . LEU 51 51 50385 1 . GLU 52 52 50385 1 . HIS 53 53 50385 1 . GLY 54 54 50385 1 . PHE 55 55 50385 1 . ASN 56 56 50385 1 . ILE 57 57 50385 1 . ILE 58 58 50385 1 . PRO 59 59 50385 1 . ILE 60 60 50385 1 . ASP 61 61 50385 1 . PRO 62 62 50385 1 . GLU 63 63 50385 1 . SER 64 64 50385 1 . LYS 65 65 50385 1 . LYS 66 66 50385 1 . PRO 67 67 50385 1 . VAL 68 68 50385 1 . LEU 69 69 50385 1 . LYS 70 70 50385 1 . GLU 71 71 50385 1 . TRP 72 72 50385 1 . GLN 73 73 50385 1 . LYS 74 74 50385 1 . TYR 75 75 50385 1 . SER 76 76 50385 1 . HIS 77 77 50385 1 . GLU 78 78 50385 1 . MET 79 79 50385 1 . PRO 80 80 50385 1 . SER 81 81 50385 1 . ASP 82 82 50385 1 . GLU 83 83 50385 1 . GLU 84 84 50385 1 . LYS 85 85 50385 1 . GLN 86 86 50385 1 . ARG 87 87 50385 1 . PHE 88 88 50385 1 . LEU 89 89 50385 1 . LYS 90 90 50385 1 . MET 91 91 50385 1 . ILE 92 92 50385 1 . GLU 93 93 50385 1 . GLU 94 94 50385 1 . GLY 95 95 50385 1 . TYR 96 96 50385 1 . ASN 97 97 50385 1 . TYR 98 98 50385 1 . ALA 99 99 50385 1 . ILE 100 100 50385 1 . PRO 101 101 50385 1 . GLY 102 102 50385 1 . GLY 103 103 50385 1 . GLN 104 104 50385 1 . LYS 105 105 50385 1 . GLY 106 106 50385 1 . LEU 107 107 50385 1 . VAL 108 108 50385 1 . ILE 109 109 50385 1 . LEU 110 110 50385 1 . ASP 111 111 50385 1 . PHE 112 112 50385 1 . GLU 113 113 50385 1 . SER 114 114 50385 1 . LYS 115 115 50385 1 . GLU 116 116 50385 1 . LYS 117 117 50385 1 . LEU 118 118 50385 1 . LYS 119 119 50385 1 . ALA 120 120 50385 1 . TRP 121 121 50385 1 . ILE 122 122 50385 1 . GLY 123 123 50385 1 . GLU 124 124 50385 1 . SER 125 125 50385 1 . ALA 126 126 50385 1 . LEU 127 127 50385 1 . GLU 128 128 50385 1 . GLU 129 129 50385 1 . LEU 130 130 50385 1 . CYS 131 131 50385 1 . ARG 132 132 50385 1 . LYS 133 133 50385 1 . THR 134 134 50385 1 . LEU 135 135 50385 1 . CYS 136 136 50385 1 . THR 137 137 50385 1 . ASN 138 138 50385 1 . THR 139 139 50385 1 . VAL 140 140 50385 1 . HIS 141 141 50385 1 . GLY 142 142 50385 1 . GLY 143 143 50385 1 . ILE 144 144 50385 1 . HIS 145 145 50385 1 . ILE 146 146 50385 1 . TYR 147 147 50385 1 . VAL 148 148 50385 1 . LEU 149 149 50385 1 . SER 150 150 50385 1 . ASN 151 151 50385 1 . ASP 152 152 50385 1 . ILE 153 153 50385 1 . PRO 154 154 50385 1 . PRO 155 155 50385 1 . HIS 156 156 50385 1 . LYS 157 157 50385 1 . ILE 158 158 50385 1 . ASN 159 159 50385 1 . PRO 160 160 50385 1 . LEU 161 161 50385 1 . PHE 162 162 50385 1 . GLU 163 163 50385 1 . GLU 164 164 50385 1 . ASN 165 165 50385 1 . GLY 166 166 50385 1 . LYS 167 167 50385 1 . GLY 168 168 50385 1 . ILE 169 169 50385 1 . ILE 170 170 50385 1 . ASP 171 171 50385 1 . LEU 172 172 50385 1 . GLN 173 173 50385 1 . SER 174 174 50385 1 . TYR 175 175 50385 1 . ASN 176 176 50385 1 . SER 177 177 50385 1 . TYR 178 178 50385 1 . VAL 179 179 50385 1 . LEU 180 180 50385 1 . GLY 181 181 50385 1 . LEU 182 182 50385 1 . GLY 183 183 50385 1 . SER 184 184 50385 1 . CYS 185 185 50385 1 . VAL 186 186 50385 1 . ASN 187 187 50385 1 . HIS 188 188 50385 1 . LEU 189 189 50385 1 . HIS 190 190 50385 1 . CYS 191 191 50385 1 . THR 192 192 50385 1 . THR 193 193 50385 1 . ASP 194 194 50385 1 . LYS 195 195 50385 1 . CYS 196 196 50385 1 . PRO 197 197 50385 1 . TRP 198 198 50385 1 . LYS 199 199 50385 1 . GLU 200 200 50385 1 . GLN 201 201 50385 1 . ASN 202 202 50385 1 . TYR 203 203 50385 1 . THR 204 204 50385 1 . THR 205 205 50385 1 . CYS 206 206 50385 1 . TYR 207 207 50385 1 . THR 208 208 50385 1 . LEU 209 209 50385 1 . TYR 210 210 50385 1 . ASN 211 211 50385 1 . GLU 212 212 50385 1 . LEU 213 213 50385 1 . LYS 214 214 50385 1 . GLU 215 215 50385 1 . ILE 216 216 50385 1 . SER 217 217 50385 1 . LYS 218 218 50385 1 . VAL 219 219 50385 1 . ASP 220 220 50385 1 . LEU 221 221 50385 1 . LYS 222 222 50385 1 . SER 223 223 50385 1 . LEU 224 224 50385 1 . LEU 225 225 50385 1 . ARG 226 226 50385 1 . PHE 227 227 50385 1 . LEU 228 228 50385 1 . ALA 229 229 50385 1 . GLU 230 230 50385 1 . LYS 231 231 50385 1 . GLY 232 232 50385 1 . LYS 233 233 50385 1 . ARG 234 234 50385 1 . LEU 235 235 50385 1 . GLY 236 236 50385 1 . ILE 237 237 50385 1 . THR 238 238 50385 1 . LEU 239 239 50385 1 . SER 240 240 50385 1 . LYS 241 241 50385 1 . THR 242 242 50385 1 . ALA 243 243 50385 1 . LYS 244 244 50385 1 . GLU 245 245 50385 1 . TRP 246 246 50385 1 . LEU 247 247 50385 1 . GLU 248 248 50385 1 . GLY 249 249 50385 1 . LYS 250 250 50385 1 . LYS 251 251 50385 1 . GLU 252 252 50385 1 . GLU 253 253 50385 1 . GLU 254 254 50385 1 . ASP 255 255 50385 1 . THR 256 256 50385 1 . VAL 257 257 50385 1 . VAL 258 258 50385 1 . GLU 259 259 50385 1 . PHE 260 260 50385 1 . GLU 261 261 50385 1 . GLU 262 262 50385 1 . LEU 263 263 50385 1 . ARG 264 264 50385 1 . LYS 265 265 50385 1 . GLU 266 266 50385 1 . LEU 267 267 50385 1 . VAL 268 268 50385 1 . LYS 269 269 50385 1 . ARG 270 270 50385 1 . ASP 271 271 50385 1 . SER 272 272 50385 1 . GLY 273 273 50385 1 . LYS 274 274 50385 1 . PRO 275 275 50385 1 . VAL 276 276 50385 1 . GLU 277 277 50385 1 . LYS 278 278 50385 1 . ILE 279 279 50385 1 . LYS 280 280 50385 1 . GLU 281 281 50385 1 . GLU 282 282 50385 1 . ILE 283 283 50385 1 . CYS 284 284 50385 1 . THR 285 285 50385 1 . LYS 286 286 50385 1 . SER 287 287 50385 1 . PRO 288 288 50385 1 . PRO 289 289 50385 1 . LYS 290 290 50385 1 . LEU 291 291 50385 1 . ILE 292 292 50385 1 . LYS 293 293 50385 1 . GLU 294 294 50385 1 . ILE 295 295 50385 1 . ILE 296 296 50385 1 . CYS 297 297 50385 1 . GLU 298 298 50385 1 . ASN 299 299 50385 1 . LYS 300 300 50385 1 . THR 301 301 50385 1 . TYR 302 302 50385 1 . ALA 303 303 50385 1 . ASP 304 304 50385 1 . VAL 305 305 50385 1 . ASN 306 306 50385 1 . ILE 307 307 50385 1 . ASP 308 308 50385 1 . ARG 309 309 50385 1 . SER 310 310 50385 1 . ARG 311 311 50385 1 . GLY 312 312 50385 1 . ASP 313 313 50385 1 . TRP 314 314 50385 1 . HIS 315 315 50385 1 . VAL 316 316 50385 1 . ILE 317 317 50385 1 . LEU 318 318 50385 1 . TYR 319 319 50385 1 . LEU 320 320 50385 1 . MET 321 321 50385 1 . LYS 322 322 50385 1 . HIS 323 323 50385 1 . GLY 324 324 50385 1 . VAL 325 325 50385 1 . THR 326 326 50385 1 . ASP 327 327 50385 1 . PRO 328 328 50385 1 . ASP 329 329 50385 1 . LYS 330 330 50385 1 . ILE 331 331 50385 1 . LEU 332 332 50385 1 . GLU 333 333 50385 1 . LEU 334 334 50385 1 . LEU 335 335 50385 1 . PRO 336 336 50385 1 . ARG 337 337 50385 1 . ASP 338 338 50385 1 . SER 339 339 50385 1 . LYS 340 340 50385 1 . ALA 341 341 50385 1 . LYS 342 342 50385 1 . GLU 343 343 50385 1 . ASN 344 344 50385 1 . GLU 345 345 50385 1 . LYS 346 346 50385 1 . TRP 347 347 50385 1 . ASN 348 348 50385 1 . THR 349 349 50385 1 . GLN 350 350 50385 1 . LYS 351 351 50385 1 . TYR 352 352 50385 1 . PHE 353 353 50385 1 . VAL 354 354 50385 1 . ILE 355 355 50385 1 . THR 356 356 50385 1 . LEU 357 357 50385 1 . SER 358 358 50385 1 . LYS 359 359 50385 1 . ALA 360 360 50385 1 . TRP 361 361 50385 1 . SER 362 362 50385 1 . VAL 363 363 50385 1 . VAL 364 364 50385 1 . LYS 365 365 50385 1 . LYS 366 366 50385 1 . TYR 367 367 50385 1 . LEU 368 368 50385 1 . GLU 369 369 50385 1 . ALA 370 370 50385 1 stop_ save_ save_entity_ATP _Entity.Sf_category entity _Entity.Sf_framecode entity_ATP _Entity.Entry_ID 50385 _Entity.ID 2 _Entity.BMRB_code ATP _Entity.Name entity_ATP _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 ATP _Entity.Nonpolymer_comp_label $chem_comp_ATP _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _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 507.181 _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'-TRIPHOSPHATE BMRB 50385 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID ADENOSINE-5'-TRIPHOSPHATE BMRB 50385 2 ATP 'Three letter code' 50385 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 ATP $chem_comp_ATP 50385 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 50385 _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 . 43080 organism . 'Sulfolobus islandicus' 'Sulfolobus islandicus' . . Archaea . Sulfolobus islandicus . . . . . . . . . . . . . 50385 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 50385 _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 . . pET28 . . . 50385 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ATP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ATP _Chem_comp.Entry_ID 50385 _Chem_comp.ID ATP _Chem_comp.Provenance PDB _Chem_comp.Name ADENOSINE-5'-TRIPHOSPHATE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ATP _Chem_comp.PDB_code ATP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ATP _Chem_comp.Number_atoms_all 47 _Chem_comp.Number_atoms_nh 31 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H16 N5 O13 P3' _Chem_comp.Formula_weight 507.181 _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 1B0U _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 ; InChI InChI 1.03 50385 ATP Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O SMILES_CANONICAL CACTVS 3.341 50385 ATP Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O SMILES CACTVS 3.341 50385 ATP O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O SMILES ACDLabs 10.04 50385 ATP ZKHQWZAMYRWXGA-KQYNXXCUSA-N InChIKey InChI 1.03 50385 ATP c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 50385 ATP c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50385 ATP 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-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 50385 ATP "adenosine 5'-(tetrahydrogen triphosphate)" 'SYSTEMATIC NAME' ACDLabs 10.04 50385 ATP 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 PG PG PG PG . P . . N 0 . . . 1 no no . . . . 46.107 . 45.182 . 56.950 . 1.200 -0.226 -6.850 1 . 50385 ATP O1G O1G O1G O1G . O . . N 0 . . . 1 no no . . . . 45.779 . 46.330 . 56.052 . 1.740 1.140 -6.672 2 . 50385 ATP O2G O2G O2G O2G . O . . N 0 . . . 1 no no . . . . 47.382 . 44.497 . 56.626 . 2.123 -1.036 -7.891 3 . 50385 ATP O3G O3G O3G O3G . O . . N 0 . . . 1 no no . . . . 45.972 . 45.530 . 58.375 . -0.302 -0.139 -7.421 4 . 50385 ATP PB PB PB PB . P . . R 0 . . . 1 no no . . . . 43.911 . 43.740 . 55.655 . 0.255 -0.130 -4.446 5 . 50385 ATP O1B O1B O1B O1B . O . . N 0 . . . 1 no no . . . . 42.975 . 42.722 . 55.986 . 0.810 1.234 -4.304 6 . 50385 ATP O2B O2B O2B O2B . O . . N 0 . . . 1 no no . . . . 43.603 . 44.767 . 54.678 . -1.231 -0.044 -5.057 7 . 50385 ATP O3B O3B O3B O3B . O . . N 0 . . . 1 no no . . . . 45.041 . 44.015 . 56.738 . 1.192 -0.990 -5.433 8 . 50385 ATP PA PA PA PA . P . . R 0 . . . 1 no no . . . . 45.228 . 42.669 . 53.257 . -0.745 0.068 -2.071 9 . 50385 ATP O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 46.380 . 43.396 . 52.788 . -2.097 0.143 -2.669 10 . 50385 ATP O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 44.183 . 42.190 . 52.351 . -0.125 1.549 -1.957 11 . 50385 ATP O3A O3A O3A O3A . O . . N 0 . . . 1 no no . . . . 44.917 . 42.716 . 54.789 . 0.203 -0.840 -3.002 12 . 50385 ATP O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . 46.172 . 41.568 . 53.302 . -0.844 -0.587 -0.604 13 . 50385 ATP C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . 46.609 . 40.422 . 53.542 . -1.694 0.260 0.170 14 . 50385 ATP C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . 46.520 . 38.989 . 53.364 . -1.831 -0.309 1.584 15 . 50385 ATP O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . 46.785 . 38.908 . 51.948 . -0.542 -0.355 2.234 16 . 50385 ATP C3' C3' C3' C3* . C . . S 0 . . . 1 no no . . . . 47.808 . 38.874 . 54.112 . -2.683 0.630 2.465 17 . 50385 ATP O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . 47.713 . 38.357 . 55.423 . -4.033 0.165 2.534 18 . 50385 ATP C2' C2' C2' C2* . C . . R 0 . . . 1 no no . . . . 48.719 . 38.116 . 53.139 . -2.011 0.555 3.856 19 . 50385 ATP O2' O2' O2' O2* . O . . N 0 . . . 1 no no . . . . 48.632 . 36.737 . 53.425 . -2.926 0.043 4.827 20 . 50385 ATP C1' C1' C1' C1* . C . . R 0 . . . 1 no no . . . . 48.133 . 38.409 . 51.721 . -0.830 -0.418 3.647 21 . 50385 ATP N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . 48.846 . 39.464 . 50.986 . 0.332 0.015 4.425 22 . 50385 ATP C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 48.616 . 40.842 . 50.945 . 1.302 0.879 4.012 23 . 50385 ATP N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . 49.425 . 41.489 . 50.165 . 2.184 1.042 4.955 24 . 50385 ATP C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 50.232 . 40.470 . 49.664 . 1.833 0.300 6.033 25 . 50385 ATP C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 51.308 . 40.466 . 48.731 . 2.391 0.077 7.303 26 . 50385 ATP N6 N6 N6 N6 . N . . N 0 . . . 1 no no . . . . 51.721 . 41.568 . 48.129 . 3.564 0.706 7.681 27 . 50385 ATP N1 N1 N1 N1 . N . . N 0 . . . 1 yes no . . . . 51.912 . 39.274 . 48.447 . 1.763 -0.747 8.135 28 . 50385 ATP C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 51.493 . 38.151 . 49.029 . 0.644 -1.352 7.783 29 . 50385 ATP N3 N3 N3 N3 . N . . N 0 . . . 1 yes no . . . . 50.491 . 38.016 . 49.900 . 0.088 -1.178 6.602 30 . 50385 ATP C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 49.892 . 39.253 . 50.171 . 0.644 -0.371 5.704 31 . 50385 ATP HOG2 HOG2 HOG2 2HOG . H . . N 0 . . . 0 no no . . . . 47.590 . 43.767 . 57.197 . 2.100 -0.546 -8.725 32 . 50385 ATP HOG3 HOG3 HOG3 3HOG . H . . N 0 . . . 0 no no . . . . 46.180 . 44.800 . 58.946 . -0.616 -1.048 -7.522 33 . 50385 ATP HOB2 HOB2 HOB2 2HOB . H . . N 0 . . . 0 no no . . . . 44.228 . 45.447 . 54.456 . -1.554 -0.952 -5.132 34 . 50385 ATP HOA2 HOA2 HOA2 2HOA . H . . N 0 . . . 0 no no . . . . 43.423 . 41.710 . 52.660 . 0.752 1.455 -1.563 35 . 50385 ATP H5'1 H5'1 H5'1 1H5* . H . . N 0 . . . 0 no no . . . . 47.666 . 40.570 . 53.221 . -2.678 0.312 -0.296 36 . 50385 ATP H5'2 H5'2 H5'2 2H5* . H . . N 0 . . . 0 no no . . . . 46.587 . 40.459 . 54.656 . -1.263 1.259 0.221 37 . 50385 ATP H4' H4' H4' H4* . H . . N 0 . . . 1 no no . . . . 45.665 . 38.327 . 53.639 . -2.275 -1.304 1.550 38 . 50385 ATP H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . 48.234 . 39.870 . 54.375 . -2.651 1.649 2.078 39 . 50385 ATP HO3' HO3' HO3' *HO3 . H . . N 0 . . . 0 no no . . . . 48.532 . 38.283 . 55.898 . -4.515 0.788 3.094 40 . 50385 ATP H2' H2' H2' H2* . H . . N 0 . . . 1 no no . . . . 49.788 . 38.422 . 53.212 . -1.646 1.537 4.157 41 . 50385 ATP HO2' HO2' HO2' *HO2 . H . . N 0 . . . 0 no no . . . . 49.196 . 36.267 . 52.822 . -3.667 0.662 4.867 42 . 50385 ATP H1' H1' H1' H1* . H . . N 0 . . . 1 no no . . . . 48.203 . 37.474 . 51.117 . -1.119 -1.430 3.931 43 . 50385 ATP H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 47.836 . 41.390 . 51.499 . 1.334 1.357 3.044 44 . 50385 ATP HN61 HN61 HN61 1HN6 . H . . N 0 . . . 0 no no . . . . 52.491 . 41.565 . 47.460 . 3.938 0.548 8.562 45 . 50385 ATP HN62 HN62 HN62 2HN6 . H . . N 0 . . . 0 no no . . . . 51.940 . 42.252 . 48.852 . 4.015 1.303 7.064 46 . 50385 ATP H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 52.036 . 37.229 . 48.759 . 0.166 -2.014 8.490 47 . 50385 ATP stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB PG O1G no N 1 . 50385 ATP 2 . SING PG O2G no N 2 . 50385 ATP 3 . SING PG O3G no N 3 . 50385 ATP 4 . SING PG O3B no N 4 . 50385 ATP 5 . SING O2G HOG2 no N 5 . 50385 ATP 6 . SING O3G HOG3 no N 6 . 50385 ATP 7 . DOUB PB O1B no N 7 . 50385 ATP 8 . SING PB O2B no N 8 . 50385 ATP 9 . SING PB O3B no N 9 . 50385 ATP 10 . SING PB O3A no N 10 . 50385 ATP 11 . SING O2B HOB2 no N 11 . 50385 ATP 12 . DOUB PA O1A no N 12 . 50385 ATP 13 . SING PA O2A no N 13 . 50385 ATP 14 . SING PA O3A no N 14 . 50385 ATP 15 . SING PA O5' no N 15 . 50385 ATP 16 . SING O2A HOA2 no N 16 . 50385 ATP 17 . SING O5' C5' no N 17 . 50385 ATP 18 . SING C5' C4' no N 18 . 50385 ATP 19 . SING C5' H5'1 no N 19 . 50385 ATP 20 . SING C5' H5'2 no N 20 . 50385 ATP 21 . SING C4' O4' no N 21 . 50385 ATP 22 . SING C4' C3' no N 22 . 50385 ATP 23 . SING C4' H4' no N 23 . 50385 ATP 24 . SING O4' C1' no N 24 . 50385 ATP 25 . SING C3' O3' no N 25 . 50385 ATP 26 . SING C3' C2' no N 26 . 50385 ATP 27 . SING C3' H3' no N 27 . 50385 ATP 28 . SING O3' HO3' no N 28 . 50385 ATP 29 . SING C2' O2' no N 29 . 50385 ATP 30 . SING C2' C1' no N 30 . 50385 ATP 31 . SING C2' H2' no N 31 . 50385 ATP 32 . SING O2' HO2' no N 32 . 50385 ATP 33 . SING C1' N9 no N 33 . 50385 ATP 34 . SING C1' H1' no N 34 . 50385 ATP 35 . SING N9 C8 yes N 35 . 50385 ATP 36 . SING N9 C4 yes N 36 . 50385 ATP 37 . DOUB C8 N7 yes N 37 . 50385 ATP 38 . SING C8 H8 no N 38 . 50385 ATP 39 . SING N7 C5 yes N 39 . 50385 ATP 40 . SING C5 C6 yes N 40 . 50385 ATP 41 . DOUB C5 C4 yes N 41 . 50385 ATP 42 . SING C6 N6 no N 42 . 50385 ATP 43 . DOUB C6 N1 yes N 43 . 50385 ATP 44 . SING N6 HN61 no N 44 . 50385 ATP 45 . SING N6 HN62 no N 45 . 50385 ATP 46 . SING N1 C2 yes N 46 . 50385 ATP 47 . DOUB C2 N3 yes N 47 . 50385 ATP 48 . SING C2 H2 no N 48 . 50385 ATP 49 . SING N3 C4 yes N 49 . 50385 ATP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50385 _Sample.ID 1 _Sample.Name pRN1 _Sample.Type solid _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system none _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 pRN1 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 400 . . mg/mL . . . . 50385 1 2 ATP 'natural abundance' . . . . . . 400 . . mg/mL . . . . 50385 1 3 DNA 'natural abundance' . . . . . . 400 . . mg/uL . . . . 50385 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 50385 _Sample_condition_list.ID 1 _Sample_condition_list.Name conditions_pRN1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7 . pH 50385 1 temperature 298 . K 50385 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50385 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 50385 1 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 50385 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '850 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 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 50385 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50385 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50385 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50385 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 50385 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name IUPAC _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 internal indirect . . . . . . 50385 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 50385 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect . . . . . . 50385 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 50385 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name pRN1-HBD-Prim_Pol _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 HSQC' . . . 50385 1 2 '3D HNCA' . . . 50385 1 3 '2D 1H-13C HSQC' . . . 50385 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50385 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 47 47 ALA H H 1 8.441 0.003 . 1 . . . . . 47 ALA H . 50385 1 2 . 1 . 1 47 47 ALA HA H 1 3.807 0.000 . 1 . . . . . 47 ALA HA . 50385 1 3 . 1 . 1 47 47 ALA CA C 13 56.850 0.005 . 1 . . . . . 47 ALA CA . 50385 1 4 . 1 . 1 47 47 ALA N N 15 123.067 0.011 . 1 . . . . . 47 ALA N . 50385 1 5 . 1 . 1 48 48 LYS H H 1 8.475 0.001 . 1 . . . . . 48 LYS H . 50385 1 6 . 1 . 1 48 48 LYS HA H 1 3.917 0.000 . 1 . . . . . 48 LYS HA . 50385 1 7 . 1 . 1 48 48 LYS CA C 13 60.632 0.005 . 1 . . . . . 48 LYS CA . 50385 1 8 . 1 . 1 48 48 LYS N N 15 114.974 0.009 . 1 . . . . . 48 LYS N . 50385 1 9 . 1 . 1 49 49 TRP H H 1 8.113 0.000 . 1 . . . . . 49 TRP H . 50385 1 10 . 1 . 1 49 49 TRP HA H 1 4.425 0.000 . 1 . . . . . 49 TRP HA . 50385 1 11 . 1 . 1 49 49 TRP CA C 13 62.516 0.007 . 1 . . . . . 49 TRP CA . 50385 1 12 . 1 . 1 49 49 TRP N N 15 121.686 0.015 . 1 . . . . . 49 TRP N . 50385 1 13 . 1 . 1 50 50 PHE H H 1 8.756 0.001 . 1 . . . . . 50 PHE H . 50385 1 14 . 1 . 1 50 50 PHE HA H 1 4.078 0.000 . 1 . . . . . 50 PHE HA . 50385 1 15 . 1 . 1 50 50 PHE CA C 13 65.579 0.002 . 1 . . . . . 50 PHE CA . 50385 1 16 . 1 . 1 50 50 PHE N N 15 120.765 0.020 . 1 . . . . . 50 PHE N . 50385 1 17 . 1 . 1 51 51 LEU H H 1 8.196 0.003 . 1 . . . . . 51 LEU H . 50385 1 18 . 1 . 1 51 51 LEU HA H 1 4.179 0.000 . 1 . . . . . 51 LEU HA . 50385 1 19 . 1 . 1 51 51 LEU CA C 13 58.260 0.003 . 1 . . . . . 51 LEU CA . 50385 1 20 . 1 . 1 51 51 LEU N N 15 121.145 0.008 . 1 . . . . . 51 LEU N . 50385 1 21 . 1 . 1 52 52 GLU H H 1 9.212 0.006 . 1 . . . . . 52 GLU H . 50385 1 22 . 1 . 1 52 52 GLU HA H 1 4.670 0.000 . 1 . . . . . 52 GLU HA . 50385 1 23 . 1 . 1 52 52 GLU CA C 13 58.376 0.006 . 1 . . . . . 52 GLU CA . 50385 1 24 . 1 . 1 52 52 GLU N N 15 120.780 0.012 . 1 . . . . . 52 GLU N . 50385 1 25 . 1 . 1 53 53 HIS H H 1 7.537 0.005 . 1 . . . . . 53 HIS H . 50385 1 26 . 1 . 1 53 53 HIS HA H 1 4.199 0.000 . 1 . . . . . 53 HIS HA . 50385 1 27 . 1 . 1 53 53 HIS CA C 13 57.139 0.002 . 1 . . . . . 53 HIS CA . 50385 1 28 . 1 . 1 53 53 HIS N N 15 114.547 0.027 . 1 . . . . . 53 HIS N . 50385 1 29 . 1 . 1 54 54 GLY H H 1 7.898 0.000 . 1 . . . . . 54 GLY H . 50385 1 30 . 1 . 1 54 54 GLY HA2 H 1 3.665 0.000 . 2 . . . . . 54 GLY HA2 . 50385 1 31 . 1 . 1 54 54 GLY HA3 H 1 4.409 0.000 . 2 . . . . . 54 GLY HA3 . 50385 1 32 . 1 . 1 54 54 GLY CA C 13 45.885 0.000 . 1 . . . . . 54 GLY CA . 50385 1 33 . 1 . 1 54 54 GLY N N 15 106.381 0.016 . 1 . . . . . 54 GLY N . 50385 1 34 . 1 . 1 55 55 PHE H H 1 8.209 0.004 . 1 . . . . . 55 PHE H . 50385 1 35 . 1 . 1 55 55 PHE HA H 1 4.513 0.000 . 1 . . . . . 55 PHE HA . 50385 1 36 . 1 . 1 55 55 PHE CA C 13 57.806 0.008 . 1 . . . . . 55 PHE CA . 50385 1 37 . 1 . 1 55 55 PHE N N 15 117.946 0.022 . 1 . . . . . 55 PHE N . 50385 1 38 . 1 . 1 56 56 ASN H H 1 10.429 0.019 . 1 . . . . . 56 ASN H . 50385 1 39 . 1 . 1 56 56 ASN HA H 1 4.772 0.000 . 1 . . . . . 56 ASN HA . 50385 1 40 . 1 . 1 56 56 ASN CA C 13 53.285 0.013 . 1 . . . . . 56 ASN CA . 50385 1 41 . 1 . 1 56 56 ASN N N 15 120.194 0.016 . 1 . . . . . 56 ASN N . 50385 1 42 . 1 . 1 57 57 ILE H H 1 7.600 0.006 . 1 . . . . . 57 ILE H . 50385 1 43 . 1 . 1 57 57 ILE HA H 1 5.234 0.000 . 1 . . . . . 57 ILE HA . 50385 1 44 . 1 . 1 57 57 ILE CA C 13 58.539 0.006 . 1 . . . . . 57 ILE CA . 50385 1 45 . 1 . 1 57 57 ILE N N 15 109.483 0.035 . 1 . . . . . 57 ILE N . 50385 1 46 . 1 . 1 61 61 ASP H H 1 8.153 0.000 . 1 . . . . . 61 ASP H . 50385 1 47 . 1 . 1 61 61 ASP CA C 13 52.268 0.000 . 1 . . . . . 61 ASP CA . 50385 1 48 . 1 . 1 61 61 ASP N N 15 129.193 0.019 . 1 . . . . . 61 ASP N . 50385 1 49 . 1 . 1 68 68 VAL H H 1 7.407 0.001 . 1 . . . . . 68 VAL H . 50385 1 50 . 1 . 1 68 68 VAL HA H 1 3.950 0.002 . 1 . . . . . 68 VAL HA . 50385 1 51 . 1 . 1 68 68 VAL CA C 13 62.996 0.072 . 1 . . . . . 68 VAL CA . 50385 1 52 . 1 . 1 68 68 VAL N N 15 116.595 0.025 . 1 . . . . . 68 VAL N . 50385 1 53 . 1 . 1 69 69 LEU H H 1 7.027 0.000 . 1 . . . . . 69 LEU H . 50385 1 54 . 1 . 1 69 69 LEU N N 15 117.816 0.000 . 1 . . . . . 69 LEU N . 50385 1 55 . 1 . 1 87 87 ARG H H 1 7.804 0.000 . 1 . . . . . 87 ARG H . 50385 1 56 . 1 . 1 87 87 ARG CA C 13 59.506 0.174 . 1 . . . . . 87 ARG CA . 50385 1 57 . 1 . 1 87 87 ARG N N 15 121.683 0.017 . 1 . . . . . 87 ARG N . 50385 1 58 . 1 . 1 88 88 PHE H H 1 8.447 0.002 . 1 . . . . . 88 PHE H . 50385 1 59 . 1 . 1 88 88 PHE HA H 1 4.275 0.000 . 1 . . . . . 88 PHE HA . 50385 1 60 . 1 . 1 88 88 PHE CA C 13 57.467 0.001 . 1 . . . . . 88 PHE CA . 50385 1 61 . 1 . 1 88 88 PHE N N 15 119.121 0.038 . 1 . . . . . 88 PHE N . 50385 1 62 . 1 . 1 89 89 LEU H H 1 8.116 0.004 . 1 . . . . . 89 LEU H . 50385 1 63 . 1 . 1 89 89 LEU HA H 1 4.024 0.000 . 1 . . . . . 89 LEU HA . 50385 1 64 . 1 . 1 89 89 LEU CA C 13 58.810 0.005 . 1 . . . . . 89 LEU CA . 50385 1 65 . 1 . 1 89 89 LEU N N 15 119.158 0.010 . 1 . . . . . 89 LEU N . 50385 1 66 . 1 . 1 90 90 LYS H H 1 7.768 0.015 . 1 . . . . . 90 LYS H . 50385 1 67 . 1 . 1 90 90 LYS HA H 1 4.178 0.000 . 1 . . . . . 90 LYS HA . 50385 1 68 . 1 . 1 90 90 LYS CA C 13 59.306 0.022 . 1 . . . . . 90 LYS CA . 50385 1 69 . 1 . 1 90 90 LYS N N 15 121.726 0.032 . 1 . . . . . 90 LYS N . 50385 1 70 . 1 . 1 91 91 MET H H 1 7.701 0.002 . 1 . . . . . 91 MET H . 50385 1 71 . 1 . 1 91 91 MET HA H 1 3.798 0.000 . 1 . . . . . 91 MET HA . 50385 1 72 . 1 . 1 91 91 MET CA C 13 59.374 0.009 . 1 . . . . . 91 MET CA . 50385 1 73 . 1 . 1 91 91 MET N N 15 117.043 0.024 . 1 . . . . . 91 MET N . 50385 1 74 . 1 . 1 92 92 ILE H H 1 8.108 0.000 . 1 . . . . . 92 ILE H . 50385 1 75 . 1 . 1 92 92 ILE HA H 1 3.637 0.000 . 1 . . . . . 92 ILE HA . 50385 1 76 . 1 . 1 92 92 ILE CA C 13 65.243 0.007 . 1 . . . . . 92 ILE CA . 50385 1 77 . 1 . 1 92 92 ILE N N 15 121.847 0.061 . 1 . . . . . 92 ILE N . 50385 1 78 . 1 . 1 93 93 GLU H H 1 8.751 0.006 . 1 . . . . . 93 GLU H . 50385 1 79 . 1 . 1 93 93 GLU HA H 1 3.933 0.000 . 1 . . . . . 93 GLU HA . 50385 1 80 . 1 . 1 93 93 GLU CA C 13 59.734 0.020 . 1 . . . . . 93 GLU CA . 50385 1 81 . 1 . 1 93 93 GLU N N 15 123.734 0.024 . 1 . . . . . 93 GLU N . 50385 1 82 . 1 . 1 94 94 GLU H H 1 7.933 0.000 . 1 . . . . . 94 GLU H . 50385 1 83 . 1 . 1 94 94 GLU HA H 1 4.293 0.000 . 1 . . . . . 94 GLU HA . 50385 1 84 . 1 . 1 94 94 GLU CA C 13 57.003 0.004 . 1 . . . . . 94 GLU CA . 50385 1 85 . 1 . 1 94 94 GLU N N 15 116.658 0.008 . 1 . . . . . 94 GLU N . 50385 1 86 . 1 . 1 95 95 GLY H H 1 7.694 0.004 . 1 . . . . . 95 GLY H . 50385 1 87 . 1 . 1 95 95 GLY CA C 13 45.582 0.032 . 1 . . . . . 95 GLY CA . 50385 1 88 . 1 . 1 95 95 GLY N N 15 105.442 0.058 . 1 . . . . . 95 GLY N . 50385 1 89 . 1 . 1 96 96 TYR H H 1 8.748 0.000 . 1 . . . . . 96 TYR H . 50385 1 90 . 1 . 1 96 96 TYR N N 15 122.584 0.000 . 1 . . . . . 96 TYR N . 50385 1 91 . 1 . 1 97 97 ASN H H 1 7.545 0.000 . 1 . . . . . 97 ASN H . 50385 1 92 . 1 . 1 97 97 ASN HA H 1 5.069 0.000 . 1 . . . . . 97 ASN HA . 50385 1 93 . 1 . 1 97 97 ASN CA C 13 51.656 0.011 . 1 . . . . . 97 ASN CA . 50385 1 94 . 1 . 1 97 97 ASN N N 15 116.540 0.011 . 1 . . . . . 97 ASN N . 50385 1 95 . 1 . 1 98 98 TYR H H 1 7.595 0.000 . 1 . . . . . 98 TYR H . 50385 1 96 . 1 . 1 98 98 TYR HA H 1 5.254 0.000 . 1 . . . . . 98 TYR HA . 50385 1 97 . 1 . 1 98 98 TYR CA C 13 56.384 0.009 . 1 . . . . . 98 TYR CA . 50385 1 98 . 1 . 1 98 98 TYR N N 15 113.009 0.019 . 1 . . . . . 98 TYR N . 50385 1 99 . 1 . 1 99 99 ALA H H 1 8.806 0.002 . 1 . . . . . 99 ALA H . 50385 1 100 . 1 . 1 99 99 ALA HA H 1 4.759 0.000 . 1 . . . . . 99 ALA HA . 50385 1 101 . 1 . 1 99 99 ALA CA C 13 49.131 0.034 . 1 . . . . . 99 ALA CA . 50385 1 102 . 1 . 1 99 99 ALA N N 15 120.123 0.021 . 1 . . . . . 99 ALA N . 50385 1 103 . 1 . 1 102 102 GLY H H 1 8.406 0.002 . 1 . . . . . 102 GLY H . 50385 1 104 . 1 . 1 102 102 GLY CA C 13 43.365 0.004 . 1 . . . . . 102 GLY CA . 50385 1 105 . 1 . 1 102 102 GLY N N 15 106.042 0.013 . 1 . . . . . 102 GLY N . 50385 1 106 . 1 . 1 106 106 GLY H H 1 8.223 0.004 . 1 . . . . . 106 GLY H . 50385 1 107 . 1 . 1 106 106 GLY CA C 13 46.048 0.009 . 1 . . . . . 106 GLY CA . 50385 1 108 . 1 . 1 106 106 GLY N N 15 106.370 0.006 . 1 . . . . . 106 GLY N . 50385 1 109 . 1 . 1 107 107 LEU H H 1 7.700 0.001 . 1 . . . . . 107 LEU H . 50385 1 110 . 1 . 1 107 107 LEU N N 15 121.295 0.004 . 1 . . . . . 107 LEU N . 50385 1 111 . 1 . 1 108 108 VAL H H 1 9.478 0.001 . 1 . . . . . 108 VAL H . 50385 1 112 . 1 . 1 108 108 VAL HA H 1 3.914 0.000 . 1 . . . . . 108 VAL HA . 50385 1 113 . 1 . 1 108 108 VAL CA C 13 59.669 0.000 . 1 . . . . . 108 VAL CA . 50385 1 114 . 1 . 1 108 108 VAL N N 15 124.236 0.066 . 1 . . . . . 108 VAL N . 50385 1 115 . 1 . 1 109 109 ILE H H 1 7.879 0.002 . 1 . . . . . 109 ILE H . 50385 1 116 . 1 . 1 109 109 ILE HA H 1 3.854 0.000 . 1 . . . . . 109 ILE HA . 50385 1 117 . 1 . 1 109 109 ILE CA C 13 60.346 0.005 . 1 . . . . . 109 ILE CA . 50385 1 118 . 1 . 1 109 109 ILE N N 15 119.738 0.022 . 1 . . . . . 109 ILE N . 50385 1 119 . 1 . 1 110 110 LEU H H 1 9.224 0.001 . 1 . . . . . 110 LEU H . 50385 1 120 . 1 . 1 110 110 LEU HA H 1 4.295 0.000 . 1 . . . . . 110 LEU HA . 50385 1 121 . 1 . 1 110 110 LEU CA C 13 55.264 0.005 . 1 . . . . . 110 LEU CA . 50385 1 122 . 1 . 1 110 110 LEU N N 15 128.282 0.009 . 1 . . . . . 110 LEU N . 50385 1 123 . 1 . 1 111 111 ASP H H 1 8.372 0.008 . 1 . . . . . 111 ASP H . 50385 1 124 . 1 . 1 111 111 ASP HA H 1 4.705 0.000 . 1 . . . . . 111 ASP HA . 50385 1 125 . 1 . 1 111 111 ASP CA C 13 52.937 0.021 . 1 . . . . . 111 ASP CA . 50385 1 126 . 1 . 1 111 111 ASP N N 15 124.836 0.015 . 1 . . . . . 111 ASP N . 50385 1 127 . 1 . 1 112 112 PHE H H 1 9.510 0.101 . 1 . . . . . 112 PHE H . 50385 1 128 . 1 . 1 112 112 PHE CA C 13 57.836 0.002 . 1 . . . . . 112 PHE CA . 50385 1 129 . 1 . 1 112 112 PHE N N 15 124.766 0.045 . 1 . . . . . 112 PHE N . 50385 1 130 . 1 . 1 114 114 SER H H 1 8.641 0.001 . 1 . . . . . 114 SER H . 50385 1 131 . 1 . 1 114 114 SER HA H 1 5.031 0.000 . 1 . . . . . 114 SER HA . 50385 1 132 . 1 . 1 114 114 SER CA C 13 55.310 0.064 . 1 . . . . . 114 SER CA . 50385 1 133 . 1 . 1 114 114 SER N N 15 110.096 0.335 . 1 . . . . . 114 SER N . 50385 1 134 . 1 . 1 115 115 LYS H H 1 9.350 0.000 . 1 . . . . . 115 LYS H . 50385 1 135 . 1 . 1 115 115 LYS HA H 1 3.859 0.000 . 1 . . . . . 115 LYS HA . 50385 1 136 . 1 . 1 115 115 LYS CA C 13 60.074 0.019 . 1 . . . . . 115 LYS CA . 50385 1 137 . 1 . 1 115 115 LYS N N 15 131.081 0.049 . 1 . . . . . 115 LYS N . 50385 1 138 . 1 . 1 122 122 ILE H H 1 8.302 0.004 . 1 . . . . . 122 ILE H . 50385 1 139 . 1 . 1 122 122 ILE HA H 1 4.483 0.000 . 1 . . . . . 122 ILE HA . 50385 1 140 . 1 . 1 122 122 ILE CA C 13 61.457 0.104 . 1 . . . . . 122 ILE CA . 50385 1 141 . 1 . 1 122 122 ILE N N 15 106.279 0.011 . 1 . . . . . 122 ILE N . 50385 1 142 . 1 . 1 123 123 GLY H H 1 7.524 0.000 . 1 . . . . . 123 GLY H . 50385 1 143 . 1 . 1 123 123 GLY HA2 H 1 4.296 0.270 . 1 . . . . . 123 GLY HA2 . 50385 1 144 . 1 . 1 123 123 GLY CA C 13 44.863 0.022 . 1 . . . . . 123 GLY CA . 50385 1 145 . 1 . 1 123 123 GLY N N 15 112.824 0.042 . 1 . . . . . 123 GLY N . 50385 1 146 . 1 . 1 124 124 GLU H H 1 8.702 0.004 . 1 . . . . . 124 GLU H . 50385 1 147 . 1 . 1 124 124 GLU CA C 13 60.155 0.010 . 1 . . . . . 124 GLU CA . 50385 1 148 . 1 . 1 124 124 GLU N N 15 120.845 0.056 . 1 . . . . . 124 GLU N . 50385 1 149 . 1 . 1 125 125 SER H H 1 8.766 0.012 . 1 . . . . . 125 SER H . 50385 1 150 . 1 . 1 125 125 SER HA H 1 4.274 0.000 . 1 . . . . . 125 SER HA . 50385 1 151 . 1 . 1 125 125 SER CA C 13 62.146 0.083 . 1 . . . . . 125 SER CA . 50385 1 152 . 1 . 1 125 125 SER N N 15 114.440 0.191 . 1 . . . . . 125 SER N . 50385 1 153 . 1 . 1 126 126 ALA H H 1 8.140 0.004 . 1 . . . . . 126 ALA H . 50385 1 154 . 1 . 1 126 126 ALA HA H 1 4.159 0.000 . 1 . . . . . 126 ALA HA . 50385 1 155 . 1 . 1 126 126 ALA CA C 13 54.724 0.007 . 1 . . . . . 126 ALA CA . 50385 1 156 . 1 . 1 126 126 ALA N N 15 124.723 0.026 . 1 . . . . . 126 ALA N . 50385 1 157 . 1 . 1 143 143 GLY H H 1 8.936 0.000 . 1 . . . . . 143 GLY H . 50385 1 158 . 1 . 1 143 143 GLY HA2 H 1 4.034 0.000 . 1 . . . . . 143 GLY HA2 . 50385 1 159 . 1 . 1 143 143 GLY CA C 13 44.537 0.009 . 1 . . . . . 143 GLY CA . 50385 1 160 . 1 . 1 143 143 GLY N N 15 111.073 0.016 . 1 . . . . . 143 GLY N . 50385 1 161 . 1 . 1 144 144 ILE H H 1 8.826 0.000 . 1 . . . . . 144 ILE H . 50385 1 162 . 1 . 1 144 144 ILE HA H 1 4.107 0.000 . 1 . . . . . 144 ILE HA . 50385 1 163 . 1 . 1 144 144 ILE CA C 13 60.363 0.001 . 1 . . . . . 144 ILE CA . 50385 1 164 . 1 . 1 144 144 ILE N N 15 118.980 0.012 . 1 . . . . . 144 ILE N . 50385 1 165 . 1 . 1 145 145 HIS H H 1 9.240 0.005 . 1 . . . . . 145 HIS H . 50385 1 166 . 1 . 1 145 145 HIS HA H 1 5.873 0.000 . 1 . . . . . 145 HIS HA . 50385 1 167 . 1 . 1 145 145 HIS CA C 13 52.300 0.090 . 1 . . . . . 145 HIS CA . 50385 1 168 . 1 . 1 145 145 HIS N N 15 126.751 0.154 . 1 . . . . . 145 HIS N . 50385 1 169 . 1 . 1 146 146 ILE H H 1 9.037 0.001 . 1 . . . . . 146 ILE H . 50385 1 170 . 1 . 1 146 146 ILE CA C 13 61.838 0.004 . 1 . . . . . 146 ILE CA . 50385 1 171 . 1 . 1 146 146 ILE N N 15 122.358 0.015 . 1 . . . . . 146 ILE N . 50385 1 172 . 1 . 1 147 147 TYR H H 1 8.959 0.001 . 1 . . . . . 147 TYR H . 50385 1 173 . 1 . 1 147 147 TYR HA H 1 4.764 0.000 . 1 . . . . . 147 TYR HA . 50385 1 174 . 1 . 1 147 147 TYR CA C 13 57.453 0.059 . 1 . . . . . 147 TYR CA . 50385 1 175 . 1 . 1 147 147 TYR N N 15 130.214 0.084 . 1 . . . . . 147 TYR N . 50385 1 176 . 1 . 1 148 148 VAL H H 1 8.886 0.008 . 1 . . . . . 148 VAL H . 50385 1 177 . 1 . 1 148 148 VAL HA H 1 4.929 0.000 . 1 . . . . . 148 VAL HA . 50385 1 178 . 1 . 1 148 148 VAL CA C 13 59.767 0.009 . 1 . . . . . 148 VAL CA . 50385 1 179 . 1 . 1 148 148 VAL N N 15 115.357 0.045 . 1 . . . . . 148 VAL N . 50385 1 180 . 1 . 1 149 149 LEU H H 1 8.466 0.005 . 1 . . . . . 149 LEU H . 50385 1 181 . 1 . 1 149 149 LEU HA H 1 5.410 0.000 . 1 . . . . . 149 LEU HA . 50385 1 182 . 1 . 1 149 149 LEU CA C 13 52.485 0.048 . 1 . . . . . 149 LEU CA . 50385 1 183 . 1 . 1 149 149 LEU N N 15 118.510 0.019 . 1 . . . . . 149 LEU N . 50385 1 184 . 1 . 1 150 150 SER H H 1 9.062 0.017 . 1 . . . . . 150 SER H . 50385 1 185 . 1 . 1 150 150 SER HA H 1 4.995 0.000 . 1 . . . . . 150 SER HA . 50385 1 186 . 1 . 1 150 150 SER CA C 13 57.239 0.002 . 1 . . . . . 150 SER CA . 50385 1 187 . 1 . 1 150 150 SER N N 15 112.653 0.128 . 1 . . . . . 150 SER N . 50385 1 188 . 1 . 1 162 162 PHE H H 1 7.108 0.003 . 1 . . . . . 162 PHE H . 50385 1 189 . 1 . 1 162 162 PHE HA H 1 5.479 0.000 . 1 . . . . . 162 PHE HA . 50385 1 190 . 1 . 1 162 162 PHE CA C 13 56.151 0.027 . 1 . . . . . 162 PHE CA . 50385 1 191 . 1 . 1 162 162 PHE N N 15 109.202 0.032 . 1 . . . . . 162 PHE N . 50385 1 192 . 1 . 1 163 163 GLU H H 1 9.566 0.002 . 1 . . . . . 163 GLU H . 50385 1 193 . 1 . 1 163 163 GLU HA H 1 5.182 0.000 . 1 . . . . . 163 GLU HA . 50385 1 194 . 1 . 1 163 163 GLU CA C 13 53.823 0.171 . 1 . . . . . 163 GLU CA . 50385 1 195 . 1 . 1 163 163 GLU N N 15 119.081 0.023 . 1 . . . . . 163 GLU N . 50385 1 196 . 1 . 1 164 164 GLU H H 1 9.035 0.003 . 1 . . . . . 164 GLU H . 50385 1 197 . 1 . 1 164 164 GLU HA H 1 4.580 0.000 . 1 . . . . . 164 GLU HA . 50385 1 198 . 1 . 1 164 164 GLU CA C 13 55.085 0.000 . 1 . . . . . 164 GLU CA . 50385 1 199 . 1 . 1 164 164 GLU N N 15 120.749 0.024 . 1 . . . . . 164 GLU N . 50385 1 200 . 1 . 1 165 165 ASN H H 1 9.678 0.022 . 1 . . . . . 165 ASN H . 50385 1 201 . 1 . 1 165 165 ASN HA H 1 4.375 0.000 . 1 . . . . . 165 ASN HA . 50385 1 202 . 1 . 1 165 165 ASN CA C 13 54.608 0.004 . 1 . . . . . 165 ASN CA . 50385 1 203 . 1 . 1 165 165 ASN N N 15 128.108 0.039 . 1 . . . . . 165 ASN N . 50385 1 204 . 1 . 1 166 166 GLY H H 1 8.794 0.011 . 1 . . . . . 166 GLY H . 50385 1 205 . 1 . 1 166 166 GLY HA2 H 1 4.112 0.000 . 1 . . . . . 166 GLY HA2 . 50385 1 206 . 1 . 1 166 166 GLY CA C 13 45.405 0.097 . 1 . . . . . 166 GLY CA . 50385 1 207 . 1 . 1 166 166 GLY N N 15 103.107 0.107 . 1 . . . . . 166 GLY N . 50385 1 208 . 1 . 1 167 167 LYS H H 1 7.710 0.004 . 1 . . . . . 167 LYS H . 50385 1 209 . 1 . 1 167 167 LYS HA H 1 4.152 0.000 . 1 . . . . . 167 LYS HA . 50385 1 210 . 1 . 1 167 167 LYS CA C 13 54.312 0.003 . 1 . . . . . 167 LYS CA . 50385 1 211 . 1 . 1 167 167 LYS N N 15 120.551 0.013 . 1 . . . . . 167 LYS N . 50385 1 212 . 1 . 1 168 168 GLY H H 1 9.064 0.000 . 1 . . . . . 168 GLY H . 50385 1 213 . 1 . 1 168 168 GLY CA C 13 46.978 0.015 . 1 . . . . . 168 GLY CA . 50385 1 214 . 1 . 1 168 168 GLY N N 15 111.545 0.008 . 1 . . . . . 168 GLY N . 50385 1 215 . 1 . 1 169 169 ILE H H 1 8.168 0.002 . 1 . . . . . 169 ILE H . 50385 1 216 . 1 . 1 169 169 ILE HA H 1 4.023 0.000 . 1 . . . . . 169 ILE HA . 50385 1 217 . 1 . 1 169 169 ILE CA C 13 61.090 0.018 . 1 . . . . . 169 ILE CA . 50385 1 218 . 1 . 1 169 169 ILE N N 15 115.910 0.044 . 1 . . . . . 169 ILE N . 50385 1 219 . 1 . 1 170 170 ILE H H 1 7.270 0.000 . 1 . . . . . 170 ILE H . 50385 1 220 . 1 . 1 170 170 ILE CA C 13 59.502 0.006 . 1 . . . . . 170 ILE CA . 50385 1 221 . 1 . 1 170 170 ILE N N 15 120.207 0.047 . 1 . . . . . 170 ILE N . 50385 1 222 . 1 . 1 171 171 ASP H H 1 8.276 0.004 . 1 . . . . . 171 ASP H . 50385 1 223 . 1 . 1 171 171 ASP HA H 1 4.812 0.000 . 1 . . . . . 171 ASP HA . 50385 1 224 . 1 . 1 171 171 ASP CA C 13 53.554 0.032 . 1 . . . . . 171 ASP CA . 50385 1 225 . 1 . 1 171 171 ASP N N 15 127.737 0.098 . 1 . . . . . 171 ASP N . 50385 1 226 . 1 . 1 172 172 LEU H H 1 8.851 0.001 . 1 . . . . . 172 LEU H . 50385 1 227 . 1 . 1 172 172 LEU HA H 1 4.839 0.000 . 1 . . . . . 172 LEU HA . 50385 1 228 . 1 . 1 172 172 LEU CA C 13 54.155 0.081 . 1 . . . . . 172 LEU CA . 50385 1 229 . 1 . 1 172 172 LEU N N 15 123.364 0.014 . 1 . . . . . 172 LEU N . 50385 1 230 . 1 . 1 173 173 GLN H H 1 9.063 0.002 . 1 . . . . . 173 GLN H . 50385 1 231 . 1 . 1 173 173 GLN CA C 13 54.956 0.003 . 1 . . . . . 173 GLN CA . 50385 1 232 . 1 . 1 173 173 GLN N N 15 125.369 0.009 . 1 . . . . . 173 GLN N . 50385 1 233 . 1 . 1 174 174 SER H H 1 6.737 0.002 . 1 . . . . . 174 SER H . 50385 1 234 . 1 . 1 174 174 SER HA H 1 4.653 0.000 . 1 . . . . . 174 SER HA . 50385 1 235 . 1 . 1 174 174 SER CA C 13 54.446 0.067 . 1 . . . . . 174 SER CA . 50385 1 236 . 1 . 1 174 174 SER N N 15 116.805 0.136 . 1 . . . . . 174 SER N . 50385 1 237 . 1 . 1 175 175 TYR H H 1 8.191 0.002 . 1 . . . . . 175 TYR H . 50385 1 238 . 1 . 1 175 175 TYR CA C 13 60.487 0.000 . 1 . . . . . 175 TYR CA . 50385 1 239 . 1 . 1 175 175 TYR N N 15 120.807 0.009 . 1 . . . . . 175 TYR N . 50385 1 240 . 1 . 1 177 177 SER H H 1 8.217 0.000 . 1 . . . . . 177 SER H . 50385 1 241 . 1 . 1 177 177 SER HA H 1 5.080 0.000 . 1 . . . . . 177 SER HA . 50385 1 242 . 1 . 1 177 177 SER CA C 13 57.608 0.006 . 1 . . . . . 177 SER CA . 50385 1 243 . 1 . 1 177 177 SER N N 15 110.786 0.068 . 1 . . . . . 177 SER N . 50385 1 244 . 1 . 1 178 178 TYR H H 1 7.577 0.007 . 1 . . . . . 178 TYR H . 50385 1 245 . 1 . 1 178 178 TYR CA C 13 56.447 0.001 . 1 . . . . . 178 TYR CA . 50385 1 246 . 1 . 1 178 178 TYR N N 15 115.271 0.021 . 1 . . . . . 178 TYR N . 50385 1 247 . 1 . 1 179 179 VAL H H 1 7.329 0.000 . 1 . . . . . 179 VAL H . 50385 1 248 . 1 . 1 179 179 VAL HA H 1 4.521 0.000 . 1 . . . . . 179 VAL HA . 50385 1 249 . 1 . 1 179 179 VAL CA C 13 58.493 0.080 . 1 . . . . . 179 VAL CA . 50385 1 250 . 1 . 1 179 179 VAL N N 15 108.441 0.061 . 1 . . . . . 179 VAL N . 50385 1 251 . 1 . 1 181 181 GLY CA C 13 43.207 0.000 . 1 . . . . . 181 GLY CA . 50385 1 252 . 1 . 1 181 181 GLY N N 15 101.809 0.000 . 1 . . . . . 181 GLY N . 50385 1 253 . 1 . 1 203 203 TYR H H 1 8.126 0.011 . 1 . . . . . 203 TYR H . 50385 1 254 . 1 . 1 203 203 TYR HA H 1 4.076 0.000 . 1 . . . . . 203 TYR HA . 50385 1 255 . 1 . 1 203 203 TYR CA C 13 58.255 0.008 . 1 . . . . . 203 TYR CA . 50385 1 256 . 1 . 1 203 203 TYR N N 15 128.810 0.047 . 1 . . . . . 203 TYR N . 50385 1 257 . 1 . 1 212 212 GLU H H 1 9.997 0.006 . 1 . . . . . 212 GLU H . 50385 1 258 . 1 . 1 212 212 GLU CA C 13 61.707 0.001 . 1 . . . . . 212 GLU CA . 50385 1 259 . 1 . 1 212 212 GLU N N 15 124.669 0.008 . 1 . . . . . 212 GLU N . 50385 1 260 . 1 . 1 216 216 ILE H H 1 8.325 0.004 . 1 . . . . . 216 ILE H . 50385 1 261 . 1 . 1 216 216 ILE HA H 1 3.988 0.000 . 1 . . . . . 216 ILE HA . 50385 1 262 . 1 . 1 216 216 ILE CA C 13 62.688 0.012 . 1 . . . . . 216 ILE CA . 50385 1 263 . 1 . 1 216 216 ILE N N 15 122.205 0.056 . 1 . . . . . 216 ILE N . 50385 1 264 . 1 . 1 217 217 SER H H 1 8.769 0.006 . 1 . . . . . 217 SER H . 50385 1 265 . 1 . 1 217 217 SER HA H 1 4.599 0.000 . 1 . . . . . 217 SER HA . 50385 1 266 . 1 . 1 217 217 SER CA C 13 58.170 0.009 . 1 . . . . . 217 SER CA . 50385 1 267 . 1 . 1 217 217 SER N N 15 124.607 0.120 . 1 . . . . . 217 SER N . 50385 1 268 . 1 . 1 218 218 LYS H H 1 8.484 0.005 . 1 . . . . . 218 LYS H . 50385 1 269 . 1 . 1 218 218 LYS HA H 1 5.228 0.000 . 1 . . . . . 218 LYS HA . 50385 1 270 . 1 . 1 218 218 LYS CA C 13 55.803 0.006 . 1 . . . . . 218 LYS CA . 50385 1 271 . 1 . 1 218 218 LYS N N 15 123.368 0.021 . 1 . . . . . 218 LYS N . 50385 1 272 . 1 . 1 221 221 LEU H H 1 7.951 0.060 . 1 . . . . . 221 LEU H . 50385 1 273 . 1 . 1 221 221 LEU CA C 13 58.954 0.146 . 1 . . . . . 221 LEU CA . 50385 1 274 . 1 . 1 221 221 LEU N N 15 130.615 0.202 . 1 . . . . . 221 LEU N . 50385 1 275 . 1 . 1 222 222 LYS H H 1 8.853 0.020 . 1 . . . . . 222 LYS H . 50385 1 276 . 1 . 1 222 222 LYS HA H 1 3.938 0.000 . 1 . . . . . 222 LYS HA . 50385 1 277 . 1 . 1 222 222 LYS CA C 13 62.267 0.028 . 1 . . . . . 222 LYS CA . 50385 1 278 . 1 . 1 222 222 LYS N N 15 118.154 0.067 . 1 . . . . . 222 LYS N . 50385 1 279 . 1 . 1 223 223 SER H H 1 7.874 0.001 . 1 . . . . . 223 SER H . 50385 1 280 . 1 . 1 223 223 SER HA H 1 4.268 0.000 . 1 . . . . . 223 SER HA . 50385 1 281 . 1 . 1 223 223 SER CA C 13 62.270 0.009 . 1 . . . . . 223 SER CA . 50385 1 282 . 1 . 1 223 223 SER N N 15 114.777 0.040 . 1 . . . . . 223 SER N . 50385 1 283 . 1 . 1 224 224 LEU H H 1 8.170 0.012 . 1 . . . . . 224 LEU H . 50385 1 284 . 1 . 1 224 224 LEU HA H 1 4.265 0.000 . 1 . . . . . 224 LEU HA . 50385 1 285 . 1 . 1 224 224 LEU CA C 13 58.798 0.000 . 1 . . . . . 224 LEU CA . 50385 1 286 . 1 . 1 224 224 LEU N N 15 124.140 0.041 . 1 . . . . . 224 LEU N . 50385 1 287 . 1 . 1 227 227 PHE H H 1 8.281 0.002 . 1 . . . . . 227 PHE H . 50385 1 288 . 1 . 1 227 227 PHE HA H 1 4.462 0.000 . 1 . . . . . 227 PHE HA . 50385 1 289 . 1 . 1 227 227 PHE CA C 13 61.276 0.002 . 1 . . . . . 227 PHE CA . 50385 1 290 . 1 . 1 227 227 PHE N N 15 123.761 0.016 . 1 . . . . . 227 PHE N . 50385 1 291 . 1 . 1 228 228 LEU H H 1 8.415 0.004 . 1 . . . . . 228 LEU H . 50385 1 292 . 1 . 1 228 228 LEU CA C 13 58.045 0.005 . 1 . . . . . 228 LEU CA . 50385 1 293 . 1 . 1 228 228 LEU N N 15 118.948 0.017 . 1 . . . . . 228 LEU N . 50385 1 294 . 1 . 1 229 229 ALA H H 1 8.750 0.003 . 1 . . . . . 229 ALA H . 50385 1 295 . 1 . 1 229 229 ALA CA C 13 55.442 0.014 . 1 . . . . . 229 ALA CA . 50385 1 296 . 1 . 1 229 229 ALA N N 15 124.047 0.034 . 1 . . . . . 229 ALA N . 50385 1 297 . 1 . 1 230 230 GLU H H 1 8.142 0.000 . 1 . . . . . 230 GLU H . 50385 1 298 . 1 . 1 230 230 GLU HA H 1 4.817 0.000 . 1 . . . . . 230 GLU HA . 50385 1 299 . 1 . 1 230 230 GLU CA C 13 59.645 0.010 . 1 . . . . . 230 GLU CA . 50385 1 300 . 1 . 1 230 230 GLU N N 15 122.075 0.018 . 1 . . . . . 230 GLU N . 50385 1 301 . 1 . 1 231 231 LYS H H 1 8.057 0.002 . 1 . . . . . 231 LYS H . 50385 1 302 . 1 . 1 231 231 LYS HA H 1 4.236 0.000 . 1 . . . . . 231 LYS HA . 50385 1 303 . 1 . 1 231 231 LYS CA C 13 56.719 0.003 . 1 . . . . . 231 LYS CA . 50385 1 304 . 1 . 1 231 231 LYS N N 15 116.395 0.028 . 1 . . . . . 231 LYS N . 50385 1 305 . 1 . 1 232 232 GLY H H 1 8.316 0.025 . 1 . . . . . 232 GLY H . 50385 1 306 . 1 . 1 232 232 GLY HA2 H 1 3.278 0.000 . 2 . . . . . 232 GLY HA2 . 50385 1 307 . 1 . 1 232 232 GLY HA3 H 1 3.586 0.000 . 2 . . . . . 232 GLY HA3 . 50385 1 308 . 1 . 1 232 232 GLY CA C 13 46.763 0.052 . 1 . . . . . 232 GLY CA . 50385 1 309 . 1 . 1 232 232 GLY N N 15 104.043 0.169 . 1 . . . . . 232 GLY N . 50385 1 310 . 1 . 1 233 233 LYS H H 1 7.434 0.002 . 1 . . . . . 233 LYS H . 50385 1 311 . 1 . 1 233 233 LYS HA H 1 4.515 0.000 . 1 . . . . . 233 LYS HA . 50385 1 312 . 1 . 1 233 233 LYS CA C 13 60.582 0.010 . 1 . . . . . 233 LYS CA . 50385 1 313 . 1 . 1 233 233 LYS N N 15 122.297 0.006 . 1 . . . . . 233 LYS N . 50385 1 314 . 1 . 1 235 235 LEU H H 1 6.976 0.004 . 1 . . . . . 235 LEU H . 50385 1 315 . 1 . 1 235 235 LEU CA C 13 56.051 0.002 . 1 . . . . . 235 LEU CA . 50385 1 316 . 1 . 1 235 235 LEU N N 15 121.623 0.003 . 1 . . . . . 235 LEU N . 50385 1 317 . 1 . 1 236 236 GLY H H 1 7.655 0.003 . 1 . . . . . 236 GLY H . 50385 1 318 . 1 . 1 236 236 GLY HA2 H 1 4.107 0.000 . 2 . . . . . 236 GLY HA2 . 50385 1 319 . 1 . 1 236 236 GLY HA3 H 1 3.775 0.000 . 2 . . . . . 236 GLY HA3 . 50385 1 320 . 1 . 1 236 236 GLY CA C 13 46.125 0.000 . 1 . . . . . 236 GLY CA . 50385 1 321 . 1 . 1 236 236 GLY N N 15 106.835 0.017 . 1 . . . . . 236 GLY N . 50385 1 322 . 1 . 1 237 237 ILE H H 1 7.511 0.008 . 1 . . . . . 237 ILE H . 50385 1 323 . 1 . 1 237 237 ILE HA H 1 4.512 0.000 . 1 . . . . . 237 ILE HA . 50385 1 324 . 1 . 1 237 237 ILE CA C 13 60.905 0.001 . 1 . . . . . 237 ILE CA . 50385 1 325 . 1 . 1 237 237 ILE N N 15 122.453 0.033 . 1 . . . . . 237 ILE N . 50385 1 326 . 1 . 1 238 238 THR H H 1 9.015 0.011 . 1 . . . . . 238 THR H . 50385 1 327 . 1 . 1 238 238 THR HA H 1 4.792 0.000 . 1 . . . . . 238 THR HA . 50385 1 328 . 1 . 1 238 238 THR CA C 13 59.468 0.002 . 1 . . . . . 238 THR CA . 50385 1 329 . 1 . 1 238 238 THR N N 15 117.800 0.055 . 1 . . . . . 238 THR N . 50385 1 330 . 1 . 1 239 239 LEU H H 1 9.010 0.001 . 1 . . . . . 239 LEU H . 50385 1 331 . 1 . 1 239 239 LEU HA H 1 4.126 0.000 . 1 . . . . . 239 LEU HA . 50385 1 332 . 1 . 1 239 239 LEU CA C 13 55.044 0.012 . 1 . . . . . 239 LEU CA . 50385 1 333 . 1 . 1 239 239 LEU N N 15 125.112 0.017 . 1 . . . . . 239 LEU N . 50385 1 334 . 1 . 1 240 240 SER H H 1 7.993 0.001 . 1 . . . . . 240 SER H . 50385 1 335 . 1 . 1 240 240 SER HA H 1 4.275 0.000 . 1 . . . . . 240 SER HA . 50385 1 336 . 1 . 1 240 240 SER CA C 13 57.207 0.018 . 1 . . . . . 240 SER CA . 50385 1 337 . 1 . 1 240 240 SER N N 15 118.655 0.003 . 1 . . . . . 240 SER N . 50385 1 338 . 1 . 1 241 241 LYS H H 1 9.106 0.002 . 1 . . . . . 241 LYS H . 50385 1 339 . 1 . 1 241 241 LYS HA H 1 3.984 0.000 . 1 . . . . . 241 LYS HA . 50385 1 340 . 1 . 1 241 241 LYS CA C 13 60.575 0.016 . 1 . . . . . 241 LYS CA . 50385 1 341 . 1 . 1 241 241 LYS N N 15 123.254 0.009 . 1 . . . . . 241 LYS N . 50385 1 342 . 1 . 1 242 242 THR H H 1 8.405 0.002 . 1 . . . . . 242 THR H . 50385 1 343 . 1 . 1 242 242 THR HA H 1 4.068 0.000 . 1 . . . . . 242 THR HA . 50385 1 344 . 1 . 1 242 242 THR CA C 13 65.911 0.017 . 1 . . . . . 242 THR CA . 50385 1 345 . 1 . 1 242 242 THR N N 15 112.991 0.014 . 1 . . . . . 242 THR N . 50385 1 346 . 1 . 1 243 243 ALA H H 1 7.766 0.007 . 1 . . . . . 243 ALA H . 50385 1 347 . 1 . 1 243 243 ALA HA H 1 4.142 0.000 . 1 . . . . . 243 ALA HA . 50385 1 348 . 1 . 1 243 243 ALA CA C 13 55.887 0.028 . 1 . . . . . 243 ALA CA . 50385 1 349 . 1 . 1 243 243 ALA N N 15 124.992 0.027 . 1 . . . . . 243 ALA N . 50385 1 350 . 1 . 1 244 244 LYS H H 1 8.681 0.004 . 1 . . . . . 244 LYS H . 50385 1 351 . 1 . 1 244 244 LYS HA H 1 3.486 0.000 . 1 . . . . . 244 LYS HA . 50385 1 352 . 1 . 1 244 244 LYS CA C 13 60.461 0.000 . 1 . . . . . 244 LYS CA . 50385 1 353 . 1 . 1 244 244 LYS N N 15 118.572 0.062 . 1 . . . . . 244 LYS N . 50385 1 354 . 1 . 1 245 245 GLU H H 1 8.118 0.001 . 1 . . . . . 245 GLU H . 50385 1 355 . 1 . 1 245 245 GLU CA C 13 59.422 0.002 . 1 . . . . . 245 GLU CA . 50385 1 356 . 1 . 1 245 245 GLU N N 15 117.521 0.018 . 1 . . . . . 245 GLU N . 50385 1 357 . 1 . 1 246 246 TRP H H 1 7.905 0.001 . 1 . . . . . 246 TRP H . 50385 1 358 . 1 . 1 246 246 TRP HA H 1 3.860 0.000 . 1 . . . . . 246 TRP HA . 50385 1 359 . 1 . 1 246 246 TRP CA C 13 60.417 0.011 . 1 . . . . . 246 TRP CA . 50385 1 360 . 1 . 1 246 246 TRP N N 15 120.441 0.014 . 1 . . . . . 246 TRP N . 50385 1 361 . 1 . 1 263 263 LEU H H 1 7.854 0.004 . 1 . . . . . 263 LEU H . 50385 1 362 . 1 . 1 263 263 LEU HA H 1 4.285 0.000 . 1 . . . . . 263 LEU HA . 50385 1 363 . 1 . 1 263 263 LEU CA C 13 57.872 0.007 . 1 . . . . . 263 LEU CA . 50385 1 364 . 1 . 1 263 263 LEU N N 15 122.513 0.031 . 1 . . . . . 263 LEU N . 50385 1 365 . 1 . 1 264 264 ARG H H 1 8.610 0.001 . 1 . . . . . 264 ARG H . 50385 1 366 . 1 . 1 264 264 ARG CA C 13 60.505 0.009 . 1 . . . . . 264 ARG CA . 50385 1 367 . 1 . 1 264 264 ARG N N 15 119.329 0.007 . 1 . . . . . 264 ARG N . 50385 1 368 . 1 . 1 265 265 LYS H H 1 7.286 0.003 . 1 . . . . . 265 LYS H . 50385 1 369 . 1 . 1 265 265 LYS CA C 13 59.822 0.004 . 1 . . . . . 265 LYS CA . 50385 1 370 . 1 . 1 265 265 LYS N N 15 115.795 0.009 . 1 . . . . . 265 LYS N . 50385 1 371 . 1 . 1 266 266 GLU H H 1 7.544 0.003 . 1 . . . . . 266 GLU H . 50385 1 372 . 1 . 1 266 266 GLU CA C 13 57.865 0.005 . 1 . . . . . 266 GLU CA . 50385 1 373 . 1 . 1 266 266 GLU N N 15 119.608 0.004 . 1 . . . . . 266 GLU N . 50385 1 374 . 1 . 1 267 267 LEU H H 1 8.230 0.001 . 1 . . . . . 267 LEU H . 50385 1 375 . 1 . 1 267 267 LEU CA C 13 57.276 0.004 . 1 . . . . . 267 LEU CA . 50385 1 376 . 1 . 1 267 267 LEU N N 15 118.826 0.002 . 1 . . . . . 267 LEU N . 50385 1 377 . 1 . 1 268 268 VAL H H 1 8.514 0.003 . 1 . . . . . 268 VAL H . 50385 1 378 . 1 . 1 268 268 VAL CA C 13 67.248 0.006 . 1 . . . . . 268 VAL CA . 50385 1 379 . 1 . 1 268 268 VAL N N 15 118.428 0.014 . 1 . . . . . 268 VAL N . 50385 1 380 . 1 . 1 269 269 LYS H H 1 7.258 0.009 . 1 . . . . . 269 LYS H . 50385 1 381 . 1 . 1 269 269 LYS HA H 1 4.017 0.000 . 1 . . . . . 269 LYS HA . 50385 1 382 . 1 . 1 269 269 LYS CA C 13 58.928 0.006 . 1 . . . . . 269 LYS CA . 50385 1 383 . 1 . 1 269 269 LYS N N 15 119.028 0.029 . 1 . . . . . 269 LYS N . 50385 1 384 . 1 . 1 270 270 ARG H H 1 7.220 0.000 . 1 . . . . . 270 ARG H . 50385 1 385 . 1 . 1 270 270 ARG CA C 13 55.112 0.081 . 1 . . . . . 270 ARG CA . 50385 1 386 . 1 . 1 270 270 ARG N N 15 115.497 0.006 . 1 . . . . . 270 ARG N . 50385 1 387 . 1 . 1 271 271 ASP H H 1 6.927 0.000 . 1 . . . . . 271 ASP H . 50385 1 388 . 1 . 1 271 271 ASP HA H 1 4.770 0.000 . 1 . . . . . 271 ASP HA . 50385 1 389 . 1 . 1 271 271 ASP CA C 13 56.031 0.003 . 1 . . . . . 271 ASP CA . 50385 1 390 . 1 . 1 271 271 ASP N N 15 121.680 0.075 . 1 . . . . . 271 ASP N . 50385 1 391 . 1 . 1 272 272 SER H H 1 8.925 0.000 . 1 . . . . . 272 SER H . 50385 1 392 . 1 . 1 272 272 SER HA H 1 4.248 0.000 . 1 . . . . . 272 SER HA . 50385 1 393 . 1 . 1 272 272 SER CA C 13 59.917 0.003 . 1 . . . . . 272 SER CA . 50385 1 394 . 1 . 1 272 272 SER N N 15 118.577 0.009 . 1 . . . . . 272 SER N . 50385 1 395 . 1 . 1 273 273 GLY H H 1 8.997 0.000 . 1 . . . . . 273 GLY H . 50385 1 396 . 1 . 1 273 273 GLY HA2 H 1 3.943 0.225 . 1 . . . . . 273 GLY HA2 . 50385 1 397 . 1 . 1 273 273 GLY CA C 13 45.959 0.013 . 1 . . . . . 273 GLY CA . 50385 1 398 . 1 . 1 273 273 GLY N N 15 111.355 0.009 . 1 . . . . . 273 GLY N . 50385 1 399 . 1 . 1 274 274 LYS H H 1 7.740 0.000 . 1 . . . . . 274 LYS H . 50385 1 400 . 1 . 1 274 274 LYS HA H 1 4.698 0.000 . 1 . . . . . 274 LYS HA . 50385 1 401 . 1 . 1 274 274 LYS CA C 13 54.525 0.002 . 1 . . . . . 274 LYS CA . 50385 1 402 . 1 . 1 274 274 LYS N N 15 120.592 0.007 . 1 . . . . . 274 LYS N . 50385 1 403 . 1 . 1 275 275 PRO CA C 13 61.812 0.000 . 1 . . . . . 275 PRO CA . 50385 1 404 . 1 . 1 275 275 PRO N N 15 133.480 0.000 . 1 . . . . . 275 PRO N . 50385 1 405 . 1 . 1 276 276 VAL H H 1 9.036 0.006 . 1 . . . . . 276 VAL H . 50385 1 406 . 1 . 1 276 276 VAL HA H 1 3.617 0.000 . 1 . . . . . 276 VAL HA . 50385 1 407 . 1 . 1 276 276 VAL CA C 13 67.592 0.012 . 1 . . . . . 276 VAL CA . 50385 1 408 . 1 . 1 276 276 VAL N N 15 122.373 0.004 . 1 . . . . . 276 VAL N . 50385 1 409 . 1 . 1 277 277 GLU H H 1 9.333 0.001 . 1 . . . . . 277 GLU H . 50385 1 410 . 1 . 1 277 277 GLU HA H 1 4.016 0.000 . 1 . . . . . 277 GLU HA . 50385 1 411 . 1 . 1 277 277 GLU CA C 13 60.080 0.005 . 1 . . . . . 277 GLU CA . 50385 1 412 . 1 . 1 277 277 GLU N N 15 117.563 0.008 . 1 . . . . . 277 GLU N . 50385 1 413 . 1 . 1 278 278 LYS H H 1 7.020 0.002 . 1 . . . . . 278 LYS H . 50385 1 414 . 1 . 1 278 278 LYS HA H 1 4.264 0.000 . 1 . . . . . 278 LYS HA . 50385 1 415 . 1 . 1 278 278 LYS CA C 13 57.352 0.037 . 1 . . . . . 278 LYS CA . 50385 1 416 . 1 . 1 278 278 LYS N N 15 118.941 0.057 . 1 . . . . . 278 LYS N . 50385 1 417 . 1 . 1 279 279 ILE CA C 13 66.217 0.000 . 1 . . . . . 279 ILE CA . 50385 1 418 . 1 . 1 279 279 ILE N N 15 121.091 0.000 . 1 . . . . . 279 ILE N . 50385 1 419 . 1 . 1 280 280 LYS H H 1 8.215 0.001 . 1 . . . . . 280 LYS H . 50385 1 420 . 1 . 1 280 280 LYS HA H 1 3.811 0.000 . 1 . . . . . 280 LYS HA . 50385 1 421 . 1 . 1 280 280 LYS CA C 13 58.316 0.006 . 1 . . . . . 280 LYS CA . 50385 1 422 . 1 . 1 280 280 LYS N N 15 116.599 0.079 . 1 . . . . . 280 LYS N . 50385 1 423 . 1 . 1 281 281 GLU H H 1 7.405 0.004 . 1 . . . . . 281 GLU H . 50385 1 424 . 1 . 1 281 281 GLU HA H 1 3.966 0.000 . 1 . . . . . 281 GLU HA . 50385 1 425 . 1 . 1 281 281 GLU CA C 13 59.640 0.003 . 1 . . . . . 281 GLU CA . 50385 1 426 . 1 . 1 281 281 GLU N N 15 118.106 0.003 . 1 . . . . . 281 GLU N . 50385 1 427 . 1 . 1 282 282 GLU H H 1 8.453 0.001 . 1 . . . . . 282 GLU H . 50385 1 428 . 1 . 1 282 282 GLU HA H 1 3.940 0.000 . 1 . . . . . 282 GLU HA . 50385 1 429 . 1 . 1 282 282 GLU CA C 13 59.556 0.010 . 1 . . . . . 282 GLU CA . 50385 1 430 . 1 . 1 282 282 GLU N N 15 119.277 0.014 . 1 . . . . . 282 GLU N . 50385 1 431 . 1 . 1 283 283 ILE H H 1 8.399 0.000 . 1 . . . . . 283 ILE H . 50385 1 432 . 1 . 1 283 283 ILE HA H 1 3.740 0.000 . 1 . . . . . 283 ILE HA . 50385 1 433 . 1 . 1 283 283 ILE CA C 13 64.911 0.004 . 1 . . . . . 283 ILE CA . 50385 1 434 . 1 . 1 283 283 ILE N N 15 117.027 0.103 . 1 . . . . . 283 ILE N . 50385 1 435 . 1 . 1 284 284 CYS H H 1 8.387 0.008 . 1 . . . . . 284 CYS H . 50385 1 436 . 1 . 1 284 284 CYS HA H 1 4.295 0.000 . 1 . . . . . 284 CYS HA . 50385 1 437 . 1 . 1 284 284 CYS CA C 13 58.061 0.025 . 1 . . . . . 284 CYS CA . 50385 1 438 . 1 . 1 284 284 CYS N N 15 113.427 0.184 . 1 . . . . . 284 CYS N . 50385 1 439 . 1 . 1 285 285 THR H H 1 7.679 0.001 . 1 . . . . . 285 THR H . 50385 1 440 . 1 . 1 285 285 THR HA H 1 4.480 0.000 . 1 . . . . . 285 THR HA . 50385 1 441 . 1 . 1 285 285 THR CA C 13 62.510 0.082 . 1 . . . . . 285 THR CA . 50385 1 442 . 1 . 1 285 285 THR N N 15 109.546 0.002 . 1 . . . . . 285 THR N . 50385 1 443 . 1 . 1 286 286 LYS H H 1 7.045 0.001 . 1 . . . . . 286 LYS H . 50385 1 444 . 1 . 1 286 286 LYS HA H 1 4.662 0.000 . 1 . . . . . 286 LYS HA . 50385 1 445 . 1 . 1 286 286 LYS CA C 13 55.275 0.017 . 1 . . . . . 286 LYS CA . 50385 1 446 . 1 . 1 286 286 LYS N N 15 122.383 0.017 . 1 . . . . . 286 LYS N . 50385 1 447 . 1 . 1 287 287 SER H H 1 8.342 0.000 . 1 . . . . . 287 SER H . 50385 1 448 . 1 . 1 287 287 SER HA H 1 4.321 0.000 . 1 . . . . . 287 SER HA . 50385 1 449 . 1 . 1 287 287 SER CA C 13 56.788 0.011 . 1 . . . . . 287 SER CA . 50385 1 450 . 1 . 1 287 287 SER N N 15 114.069 0.031 . 1 . . . . . 287 SER N . 50385 1 451 . 1 . 1 294 294 GLU H H 1 8.168 0.001 . 1 . . . . . 294 GLU H . 50385 1 452 . 1 . 1 294 294 GLU HA H 1 3.975 0.000 . 1 . . . . . 294 GLU HA . 50385 1 453 . 1 . 1 294 294 GLU CA C 13 59.439 0.001 . 1 . . . . . 294 GLU CA . 50385 1 454 . 1 . 1 294 294 GLU N N 15 117.539 0.003 . 1 . . . . . 294 GLU N . 50385 1 455 . 1 . 1 295 295 ILE H H 1 8.169 0.000 . 1 . . . . . 295 ILE H . 50385 1 456 . 1 . 1 295 295 ILE HA H 1 3.642 0.000 . 1 . . . . . 295 ILE HA . 50385 1 457 . 1 . 1 295 295 ILE CA C 13 61.066 0.006 . 1 . . . . . 295 ILE CA . 50385 1 458 . 1 . 1 295 295 ILE N N 15 116.278 0.021 . 1 . . . . . 295 ILE N . 50385 1 459 . 1 . 1 296 296 ILE H H 1 8.671 0.005 . 1 . . . . . 296 ILE H . 50385 1 460 . 1 . 1 296 296 ILE HA H 1 4.111 0.000 . 1 . . . . . 296 ILE HA . 50385 1 461 . 1 . 1 296 296 ILE CA C 13 62.880 0.000 . 1 . . . . . 296 ILE CA . 50385 1 462 . 1 . 1 296 296 ILE N N 15 115.953 0.016 . 1 . . . . . 296 ILE N . 50385 1 463 . 1 . 1 297 297 CYS H H 1 7.476 0.001 . 1 . . . . . 297 CYS H . 50385 1 464 . 1 . 1 297 297 CYS HA H 1 4.741 0.000 . 1 . . . . . 297 CYS HA . 50385 1 465 . 1 . 1 297 297 CYS CA C 13 56.175 0.003 . 1 . . . . . 297 CYS CA . 50385 1 466 . 1 . 1 297 297 CYS N N 15 115.930 0.003 . 1 . . . . . 297 CYS N . 50385 1 467 . 1 . 1 298 298 GLU H H 1 7.555 0.005 . 1 . . . . . 298 GLU H . 50385 1 468 . 1 . 1 298 298 GLU HA H 1 4.530 0.000 . 1 . . . . . 298 GLU HA . 50385 1 469 . 1 . 1 298 298 GLU CA C 13 55.514 0.317 . 1 . . . . . 298 GLU CA . 50385 1 470 . 1 . 1 298 298 GLU N N 15 115.447 0.029 . 1 . . . . . 298 GLU N . 50385 1 471 . 1 . 1 299 299 ASN H H 1 7.062 0.000 . 1 . . . . . 299 ASN H . 50385 1 472 . 1 . 1 299 299 ASN HA H 1 4.591 0.000 . 1 . . . . . 299 ASN HA . 50385 1 473 . 1 . 1 299 299 ASN CA C 13 54.670 0.024 . 1 . . . . . 299 ASN CA . 50385 1 474 . 1 . 1 299 299 ASN N N 15 113.530 0.007 . 1 . . . . . 299 ASN N . 50385 1 475 . 1 . 1 300 300 LYS H H 1 8.093 0.000 . 1 . . . . . 300 LYS H . 50385 1 476 . 1 . 1 300 300 LYS HA H 1 4.542 0.000 . 1 . . . . . 300 LYS HA . 50385 1 477 . 1 . 1 300 300 LYS CA C 13 56.023 0.001 . 1 . . . . . 300 LYS CA . 50385 1 478 . 1 . 1 300 300 LYS N N 15 117.314 0.001 . 1 . . . . . 300 LYS N . 50385 1 479 . 1 . 1 301 301 THR H H 1 8.459 0.003 . 1 . . . . . 301 THR H . 50385 1 480 . 1 . 1 301 301 THR HA H 1 4.288 0.000 . 1 . . . . . 301 THR HA . 50385 1 481 . 1 . 1 301 301 THR CA C 13 59.576 0.064 . 1 . . . . . 301 THR CA . 50385 1 482 . 1 . 1 301 301 THR N N 15 108.287 0.047 . 1 . . . . . 301 THR N . 50385 1 483 . 1 . 1 302 302 TYR H H 1 9.758 0.008 . 1 . . . . . 302 TYR H . 50385 1 484 . 1 . 1 302 302 TYR HA H 1 4.496 0.000 . 1 . . . . . 302 TYR HA . 50385 1 485 . 1 . 1 302 302 TYR CA C 13 60.143 0.011 . 1 . . . . . 302 TYR CA . 50385 1 486 . 1 . 1 302 302 TYR N N 15 122.324 0.031 . 1 . . . . . 302 TYR N . 50385 1 487 . 1 . 1 303 303 ALA H H 1 8.912 0.000 . 1 . . . . . 303 ALA H . 50385 1 488 . 1 . 1 303 303 ALA HA H 1 4.164 0.000 . 1 . . . . . 303 ALA HA . 50385 1 489 . 1 . 1 303 303 ALA CA C 13 54.903 0.005 . 1 . . . . . 303 ALA CA . 50385 1 490 . 1 . 1 303 303 ALA N N 15 121.396 0.054 . 1 . . . . . 303 ALA N . 50385 1 491 . 1 . 1 304 304 ASP H H 1 7.982 0.000 . 1 . . . . . 304 ASP H . 50385 1 492 . 1 . 1 304 304 ASP HA H 1 4.346 0.000 . 1 . . . . . 304 ASP HA . 50385 1 493 . 1 . 1 304 304 ASP CA C 13 57.120 0.000 . 1 . . . . . 304 ASP CA . 50385 1 494 . 1 . 1 304 304 ASP N N 15 117.360 0.016 . 1 . . . . . 304 ASP N . 50385 1 495 . 1 . 1 305 305 VAL H H 1 7.463 0.010 . 1 . . . . . 305 VAL H . 50385 1 496 . 1 . 1 305 305 VAL HA H 1 4.377 0.000 . 1 . . . . . 305 VAL HA . 50385 1 497 . 1 . 1 305 305 VAL CA C 13 60.637 0.007 . 1 . . . . . 305 VAL CA . 50385 1 498 . 1 . 1 305 305 VAL N N 15 110.973 0.083 . 1 . . . . . 305 VAL N . 50385 1 499 . 1 . 1 306 306 ASN H H 1 8.097 0.013 . 1 . . . . . 306 ASN H . 50385 1 500 . 1 . 1 306 306 ASN HA H 1 4.480 0.000 . 1 . . . . . 306 ASN HA . 50385 1 501 . 1 . 1 306 306 ASN CA C 13 54.245 0.025 . 1 . . . . . 306 ASN CA . 50385 1 502 . 1 . 1 306 306 ASN N N 15 117.687 0.047 . 1 . . . . . 306 ASN N . 50385 1 503 . 1 . 1 307 307 ILE H H 1 7.825 0.005 . 1 . . . . . 307 ILE H . 50385 1 504 . 1 . 1 307 307 ILE CA C 13 59.330 0.009 . 1 . . . . . 307 ILE CA . 50385 1 505 . 1 . 1 307 307 ILE N N 15 118.993 0.022 . 1 . . . . . 307 ILE N . 50385 1 506 . 1 . 1 308 308 ASP H H 1 7.919 0.013 . 1 . . . . . 308 ASP H . 50385 1 507 . 1 . 1 308 308 ASP HA H 1 4.557 0.000 . 1 . . . . . 308 ASP HA . 50385 1 508 . 1 . 1 308 308 ASP CA C 13 54.263 0.004 . 1 . . . . . 308 ASP CA . 50385 1 509 . 1 . 1 308 308 ASP N N 15 123.729 0.043 . 1 . . . . . 308 ASP N . 50385 1 510 . 1 . 1 309 309 ARG H H 1 9.264 0.019 . 1 . . . . . 309 ARG H . 50385 1 511 . 1 . 1 309 309 ARG CA C 13 57.480 0.003 . 1 . . . . . 309 ARG CA . 50385 1 512 . 1 . 1 309 309 ARG N N 15 119.994 0.108 . 1 . . . . . 309 ARG N . 50385 1 513 . 1 . 1 310 310 SER H H 1 9.748 0.004 . 1 . . . . . 310 SER H . 50385 1 514 . 1 . 1 310 310 SER HA H 1 4.814 0.000 . 1 . . . . . 310 SER HA . 50385 1 515 . 1 . 1 310 310 SER CA C 13 60.212 0.028 . 1 . . . . . 310 SER CA . 50385 1 516 . 1 . 1 310 310 SER N N 15 113.930 0.016 . 1 . . . . . 310 SER N . 50385 1 517 . 1 . 1 311 311 ARG H H 1 8.033 0.041 . 1 . . . . . 311 ARG H . 50385 1 518 . 1 . 1 311 311 ARG HA H 1 4.340 0.000 . 1 . . . . . 311 ARG HA . 50385 1 519 . 1 . 1 311 311 ARG CA C 13 60.798 0.138 . 1 . . . . . 311 ARG CA . 50385 1 520 . 1 . 1 311 311 ARG N N 15 129.103 0.008 . 1 . . . . . 311 ARG N . 50385 1 521 . 1 . 1 312 312 GLY H H 1 8.116 0.034 . 1 . . . . . 312 GLY H . 50385 1 522 . 1 . 1 312 312 GLY HA2 H 1 2.990 0.184 . 1 . . . . . 312 GLY HA2 . 50385 1 523 . 1 . 1 312 312 GLY CA C 13 48.661 0.092 . 1 . . . . . 312 GLY CA . 50385 1 524 . 1 . 1 312 312 GLY N N 15 110.159 0.289 . 1 . . . . . 312 GLY N . 50385 1 525 . 1 . 1 313 313 ASP H H 1 8.726 0.007 . 1 . . . . . 313 ASP H . 50385 1 526 . 1 . 1 313 313 ASP HA H 1 4.556 0.000 . 1 . . . . . 313 ASP HA . 50385 1 527 . 1 . 1 313 313 ASP CA C 13 57.559 0.004 . 1 . . . . . 313 ASP CA . 50385 1 528 . 1 . 1 313 313 ASP N N 15 120.222 0.016 . 1 . . . . . 313 ASP N . 50385 1 529 . 1 . 1 314 314 TRP H H 1 8.095 0.000 . 1 . . . . . 314 TRP H . 50385 1 530 . 1 . 1 314 314 TRP HA H 1 3.864 0.000 . 1 . . . . . 314 TRP HA . 50385 1 531 . 1 . 1 314 314 TRP CA C 13 60.457 0.001 . 1 . . . . . 314 TRP CA . 50385 1 532 . 1 . 1 314 314 TRP N N 15 118.297 0.015 . 1 . . . . . 314 TRP N . 50385 1 533 . 1 . 1 315 315 HIS H H 1 8.393 0.000 . 1 . . . . . 315 HIS H . 50385 1 534 . 1 . 1 315 315 HIS HA H 1 3.979 0.000 . 1 . . . . . 315 HIS HA . 50385 1 535 . 1 . 1 315 315 HIS CA C 13 60.089 0.014 . 1 . . . . . 315 HIS CA . 50385 1 536 . 1 . 1 315 315 HIS N N 15 112.262 0.012 . 1 . . . . . 315 HIS N . 50385 1 537 . 1 . 1 316 316 VAL H H 1 8.880 0.004 . 1 . . . . . 316 VAL H . 50385 1 538 . 1 . 1 316 316 VAL HA H 1 3.624 0.000 . 1 . . . . . 316 VAL HA . 50385 1 539 . 1 . 1 316 316 VAL CA C 13 67.474 0.005 . 1 . . . . . 316 VAL CA . 50385 1 540 . 1 . 1 316 316 VAL N N 15 121.194 0.001 . 1 . . . . . 316 VAL N . 50385 1 541 . 1 . 1 317 317 ILE H H 1 8.876 0.003 . 1 . . . . . 317 ILE H . 50385 1 542 . 1 . 1 317 317 ILE HA H 1 3.463 0.000 . 1 . . . . . 317 ILE HA . 50385 1 543 . 1 . 1 317 317 ILE CA C 13 67.318 0.050 . 1 . . . . . 317 ILE CA . 50385 1 544 . 1 . 1 317 317 ILE N N 15 119.469 0.020 . 1 . . . . . 317 ILE N . 50385 1 545 . 1 . 1 318 318 LEU H H 1 8.115 0.002 . 1 . . . . . 318 LEU H . 50385 1 546 . 1 . 1 318 318 LEU HA H 1 3.499 0.000 . 1 . . . . . 318 LEU HA . 50385 1 547 . 1 . 1 318 318 LEU CA C 13 58.838 0.003 . 1 . . . . . 318 LEU CA . 50385 1 548 . 1 . 1 318 318 LEU N N 15 118.816 0.027 . 1 . . . . . 318 LEU N . 50385 1 549 . 1 . 1 324 324 GLY H H 1 7.815 0.000 . 1 . . . . . 324 GLY H . 50385 1 550 . 1 . 1 324 324 GLY CA C 13 46.173 0.001 . 1 . . . . . 324 GLY CA . 50385 1 551 . 1 . 1 324 324 GLY N N 15 106.878 0.003 . 1 . . . . . 324 GLY N . 50385 1 552 . 1 . 1 325 325 VAL H H 1 8.272 0.000 . 1 . . . . . 325 VAL H . 50385 1 553 . 1 . 1 325 325 VAL HA H 1 4.440 0.000 . 1 . . . . . 325 VAL HA . 50385 1 554 . 1 . 1 325 325 VAL CA C 13 61.066 0.001 . 1 . . . . . 325 VAL CA . 50385 1 555 . 1 . 1 325 325 VAL N N 15 123.816 0.004 . 1 . . . . . 325 VAL N . 50385 1 556 . 1 . 1 326 326 THR H H 1 8.067 0.005 . 1 . . . . . 326 THR H . 50385 1 557 . 1 . 1 326 326 THR HA H 1 4.369 0.000 . 1 . . . . . 326 THR HA . 50385 1 558 . 1 . 1 326 326 THR CA C 13 60.733 0.089 . 1 . . . . . 326 THR CA . 50385 1 559 . 1 . 1 326 326 THR N N 15 110.443 0.005 . 1 . . . . . 326 THR N . 50385 1 560 . 1 . 1 327 327 ASP H H 1 7.626 0.001 . 1 . . . . . 327 ASP H . 50385 1 561 . 1 . 1 327 327 ASP HA H 1 4.175 0.000 . 1 . . . . . 327 ASP HA . 50385 1 562 . 1 . 1 327 327 ASP CA C 13 51.567 0.009 . 1 . . . . . 327 ASP CA . 50385 1 563 . 1 . 1 327 327 ASP N N 15 120.820 0.024 . 1 . . . . . 327 ASP N . 50385 1 564 . 1 . 1 328 328 PRO CA C 13 65.069 0.000 . 1 . . . . . 328 PRO CA . 50385 1 565 . 1 . 1 328 328 PRO N N 15 138.518 0.000 . 1 . . . . . 328 PRO N . 50385 1 566 . 1 . 1 330 330 LYS H H 1 7.565 0.001 . 1 . . . . . 330 LYS H . 50385 1 567 . 1 . 1 330 330 LYS HA H 1 3.974 0.000 . 1 . . . . . 330 LYS HA . 50385 1 568 . 1 . 1 330 330 LYS CA C 13 59.807 0.003 . 1 . . . . . 330 LYS CA . 50385 1 569 . 1 . 1 330 330 LYS N N 15 120.894 0.120 . 1 . . . . . 330 LYS N . 50385 1 570 . 1 . 1 331 331 ILE H H 1 7.861 0.000 . 1 . . . . . 331 ILE H . 50385 1 571 . 1 . 1 331 331 ILE HA H 1 3.385 0.000 . 1 . . . . . 331 ILE HA . 50385 1 572 . 1 . 1 331 331 ILE CA C 13 66.321 0.024 . 1 . . . . . 331 ILE CA . 50385 1 573 . 1 . 1 331 331 ILE N N 15 116.561 0.043 . 1 . . . . . 331 ILE N . 50385 1 574 . 1 . 1 332 332 LEU H H 1 8.130 0.001 . 1 . . . . . 332 LEU H . 50385 1 575 . 1 . 1 332 332 LEU HA H 1 3.832 0.000 . 1 . . . . . 332 LEU HA . 50385 1 576 . 1 . 1 332 332 LEU CA C 13 58.370 0.000 . 1 . . . . . 332 LEU CA . 50385 1 577 . 1 . 1 332 332 LEU N N 15 116.165 0.005 . 1 . . . . . 332 LEU N . 50385 1 578 . 1 . 1 333 333 GLU H H 1 7.154 0.000 . 1 . . . . . 333 GLU H . 50385 1 579 . 1 . 1 333 333 GLU HA H 1 3.989 0.000 . 1 . . . . . 333 GLU HA . 50385 1 580 . 1 . 1 333 333 GLU CA C 13 58.562 0.031 . 1 . . . . . 333 GLU CA . 50385 1 581 . 1 . 1 333 333 GLU N N 15 115.301 0.008 . 1 . . . . . 333 GLU N . 50385 1 582 . 1 . 1 334 334 LEU H H 1 7.523 0.005 . 1 . . . . . 334 LEU H . 50385 1 583 . 1 . 1 334 334 LEU HA H 1 4.156 0.000 . 1 . . . . . 334 LEU HA . 50385 1 584 . 1 . 1 334 334 LEU CA C 13 55.752 0.005 . 1 . . . . . 334 LEU CA . 50385 1 585 . 1 . 1 334 334 LEU N N 15 118.619 0.014 . 1 . . . . . 334 LEU N . 50385 1 586 . 1 . 1 335 335 LEU H H 1 7.292 0.001 . 1 . . . . . 335 LEU H . 50385 1 587 . 1 . 1 335 335 LEU HA H 1 4.478 0.000 . 1 . . . . . 335 LEU HA . 50385 1 588 . 1 . 1 335 335 LEU CA C 13 52.910 0.054 . 1 . . . . . 335 LEU CA . 50385 1 589 . 1 . 1 335 335 LEU N N 15 119.328 0.026 . 1 . . . . . 335 LEU N . 50385 1 590 . 1 . 1 336 336 PRO CA C 13 62.389 0.000 . 1 . . . . . 336 PRO CA . 50385 1 591 . 1 . 1 336 336 PRO N N 15 132.097 0.000 . 1 . . . . . 336 PRO N . 50385 1 592 . 1 . 1 337 337 ARG H H 1 8.689 0.000 . 1 . . . . . 337 ARG H . 50385 1 593 . 1 . 1 337 337 ARG HA H 1 3.981 0.000 . 1 . . . . . 337 ARG HA . 50385 1 594 . 1 . 1 337 337 ARG CA C 13 58.381 0.001 . 1 . . . . . 337 ARG CA . 50385 1 595 . 1 . 1 337 337 ARG N N 15 115.794 0.032 . 1 . . . . . 337 ARG N . 50385 1 596 . 1 . 1 338 338 ASP H H 1 8.028 0.001 . 1 . . . . . 338 ASP H . 50385 1 597 . 1 . 1 338 338 ASP HA H 1 4.758 0.000 . 1 . . . . . 338 ASP HA . 50385 1 598 . 1 . 1 338 338 ASP CA C 13 51.788 0.075 . 1 . . . . . 338 ASP CA . 50385 1 599 . 1 . 1 338 338 ASP N N 15 112.137 0.007 . 1 . . . . . 338 ASP N . 50385 1 600 . 1 . 1 339 339 SER H H 1 7.700 0.001 . 1 . . . . . 339 SER H . 50385 1 601 . 1 . 1 339 339 SER HA H 1 4.566 0.000 . 1 . . . . . 339 SER HA . 50385 1 602 . 1 . 1 339 339 SER CA C 13 59.899 0.005 . 1 . . . . . 339 SER CA . 50385 1 603 . 1 . 1 339 339 SER N N 15 112.552 0.009 . 1 . . . . . 339 SER N . 50385 1 604 . 1 . 1 341 341 ALA H H 1 8.497 0.001 . 1 . . . . . 341 ALA H . 50385 1 605 . 1 . 1 341 341 ALA HA H 1 4.462 0.000 . 1 . . . . . 341 ALA HA . 50385 1 606 . 1 . 1 341 341 ALA CA C 13 52.343 0.002 . 1 . . . . . 341 ALA CA . 50385 1 607 . 1 . 1 341 341 ALA N N 15 118.405 0.027 . 1 . . . . . 341 ALA N . 50385 1 608 . 1 . 1 353 353 PHE H H 1 9.013 0.003 . 1 . . . . . 353 PHE H . 50385 1 609 . 1 . 1 353 353 PHE CA C 13 59.409 0.000 . 1 . . . . . 353 PHE CA . 50385 1 610 . 1 . 1 353 353 PHE N N 15 124.753 0.001 . 1 . . . . . 353 PHE N . 50385 1 611 . 1 . 1 355 355 ILE CA C 13 64.406 0.000 . 1 . . . . . 355 ILE CA . 50385 1 612 . 1 . 1 355 355 ILE N N 15 119.904 0.000 . 1 . . . . . 355 ILE N . 50385 1 613 . 1 . 1 356 356 THR H H 1 7.718 0.004 . 1 . . . . . 356 THR H . 50385 1 614 . 1 . 1 356 356 THR HA H 1 4.072 0.000 . 1 . . . . . 356 THR HA . 50385 1 615 . 1 . 1 356 356 THR CA C 13 67.450 0.047 . 1 . . . . . 356 THR CA . 50385 1 616 . 1 . 1 356 356 THR N N 15 117.652 0.135 . 1 . . . . . 356 THR N . 50385 1 617 . 1 . 1 357 357 LEU H H 1 8.738 0.003 . 1 . . . . . 357 LEU H . 50385 1 618 . 1 . 1 357 357 LEU HA H 1 3.529 0.000 . 1 . . . . . 357 LEU HA . 50385 1 619 . 1 . 1 357 357 LEU CA C 13 58.108 0.014 . 1 . . . . . 357 LEU CA . 50385 1 620 . 1 . 1 357 357 LEU N N 15 119.141 0.047 . 1 . . . . . 357 LEU N . 50385 1 621 . 1 . 1 358 358 SER H H 1 8.385 0.002 . 1 . . . . . 358 SER H . 50385 1 622 . 1 . 1 358 358 SER HA H 1 4.106 0.000 . 1 . . . . . 358 SER HA . 50385 1 623 . 1 . 1 358 358 SER CA C 13 62.042 0.017 . 1 . . . . . 358 SER CA . 50385 1 624 . 1 . 1 358 358 SER N N 15 112.939 0.008 . 1 . . . . . 358 SER N . 50385 1 625 . 1 . 1 359 359 LYS H H 1 8.499 0.001 . 1 . . . . . 359 LYS H . 50385 1 626 . 1 . 1 359 359 LYS HA H 1 4.017 0.000 . 1 . . . . . 359 LYS HA . 50385 1 627 . 1 . 1 359 359 LYS CA C 13 59.986 0.005 . 1 . . . . . 359 LYS CA . 50385 1 628 . 1 . 1 359 359 LYS N N 15 121.789 0.048 . 1 . . . . . 359 LYS N . 50385 1 629 . 1 . 1 360 360 ALA H H 1 8.714 0.000 . 1 . . . . . 360 ALA H . 50385 1 630 . 1 . 1 360 360 ALA HA H 1 3.476 0.000 . 1 . . . . . 360 ALA HA . 50385 1 631 . 1 . 1 360 360 ALA CA C 13 55.399 0.005 . 1 . . . . . 360 ALA CA . 50385 1 632 . 1 . 1 360 360 ALA N N 15 123.707 0.012 . 1 . . . . . 360 ALA N . 50385 1 633 . 1 . 1 361 361 TRP H H 1 8.532 0.001 . 1 . . . . . 361 TRP H . 50385 1 634 . 1 . 1 361 361 TRP HA H 1 4.747 0.000 . 1 . . . . . 361 TRP HA . 50385 1 635 . 1 . 1 361 361 TRP CA C 13 58.637 0.002 . 1 . . . . . 361 TRP CA . 50385 1 636 . 1 . 1 361 361 TRP N N 15 118.212 0.065 . 1 . . . . . 361 TRP N . 50385 1 637 . 1 . 1 362 362 SER H H 1 7.756 0.000 . 1 . . . . . 362 SER H . 50385 1 638 . 1 . 1 362 362 SER HA H 1 3.862 0.000 . 1 . . . . . 362 SER HA . 50385 1 639 . 1 . 1 362 362 SER CA C 13 62.246 0.000 . 1 . . . . . 362 SER CA . 50385 1 640 . 1 . 1 362 362 SER N N 15 112.465 0.001 . 1 . . . . . 362 SER N . 50385 1 641 . 1 . 1 363 363 VAL H H 1 7.321 0.000 . 1 . . . . . 363 VAL H . 50385 1 642 . 1 . 1 363 363 VAL HA H 1 3.660 0.000 . 1 . . . . . 363 VAL HA . 50385 1 643 . 1 . 1 363 363 VAL CA C 13 66.052 0.012 . 1 . . . . . 363 VAL CA . 50385 1 644 . 1 . 1 363 363 VAL N N 15 120.167 0.006 . 1 . . . . . 363 VAL N . 50385 1 stop_ save_