data_50959 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50959 _Entry.Title ; Resonance assignment of Mg-bound CorA in DMPC ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-06-02 _Entry.Accession_date 2021-06-02 _Entry.Last_release_date 2021-06-02 _Entry.Original_release_date 2021-06-02 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 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 Tobias Schubeis . . . 0000-0003-2203-1126 50959 2 Marta Bonaccorsi . . . 0000-0001-6177-0701 50959 3 Guido Pintacuda . . . . 50959 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Centre de RMN a Tres hauts Champs (UMR 5280, CNRS / Ecole Normale Superieure de Lyon / Universite Claude Bernard Lyon 1)' . 50959 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50959 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 361 50959 '15N chemical shifts' 119 50959 '1H chemical shifts' 247 50959 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 . . 2022-02-28 2021-06-02 update BMRB 'update entry citation' 50959 1 . . 2021-07-07 2021-06-02 original author 'original release' 50959 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50959 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35129435 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Mg 2+-dependent conformational equilibria in CorA and an integrated view on transport regulation ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Elife _Citation.Journal_name_full eLife _Citation.Journal_volume 11 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 2050-084X _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 e71887 _Citation.Page_last e71887 _Citation.Year 2022 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 'Nicolai Tidemand' Johansen N. T. . . 50959 1 2 Marta Bonaccorsi M. . . . 50959 1 3 Tone Bengtsen T. . . . 50959 1 4 'Andreas Haahr' Larsen A. H. . . 50959 1 5 'Frederik Gronbak' Tidemand F. G. . . 50959 1 6 'Martin Cramer' Pedersen M. C. . . 50959 1 7 Pie Huda P. . . . 50959 1 8 Jens Berndtsson J. . . . 50959 1 9 Tamim Darwish T. . . . 50959 1 10 'Nageshewar Rao' Yepuri N. R. . . 50959 1 11 Anne Martel A. . . . 50959 1 12 'Thomas Gunther' Pomorski T. G. . . 50959 1 13 Andrea Bertarello A. . . . 50959 1 14 Mark Sansom M. . . . 50959 1 15 Mikaela Rapp M. . . . 50959 1 16 Ramon Crehuet R. . . . 50959 1 17 Tobias Schubeis T. . . . 50959 1 18 Kresten Lindorff-Larsen K. . . . 50959 1 19 Guido Pintacuda G. . . . 50959 1 20 Lise Arleth L. . . . 50959 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50959 _Assembly.ID 1 _Assembly.Name 'pentameric CorA in DMPC bilayers' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 1 _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 CorA 1 $entity_1 . . yes native no no . . . 50959 1 2 MG 2 $entity_MG . . no native no no . . . 50959 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50959 _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 ; MEEKRLSAKKGLPPGTLVYT GKYREDFEIEVMNYSIEEFR EFKTTDVESVLPFRDSSTPT WINITGIHRTDVVQRVGEFF GIHPLVLEDILNVHQRPKVE FFENYVFIVLKMFTYDKNLH ELESEQVSLILTKNCVLMFQ EKIGDVFDPVRERIRYNRGI IRKKRADYLLYSLIDALVDD YFVLLEKIDDEIDVLEEEVL ERPEKETVQRTHQLKRNLVE LRKTIWPLREVLSSLYRDVP PLIEKETVPYFRDVYDHTIQ IADTVETFRDIVSGLLDVYL SSVSNKTNEVMKVLTIIATI FMPLTFIAGIYGMNFEYMPE LRWKWGYPVVLAVMGVIAVI MVVYFKKKKWL ; _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 351 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 50959 1 2 . GLU . 50959 1 3 . GLU . 50959 1 4 . LYS . 50959 1 5 . ARG . 50959 1 6 . LEU . 50959 1 7 . SER . 50959 1 8 . ALA . 50959 1 9 . LYS . 50959 1 10 . LYS . 50959 1 11 . GLY . 50959 1 12 . LEU . 50959 1 13 . PRO . 50959 1 14 . PRO . 50959 1 15 . GLY . 50959 1 16 . THR . 50959 1 17 . LEU . 50959 1 18 . VAL . 50959 1 19 . TYR . 50959 1 20 . THR . 50959 1 21 . GLY . 50959 1 22 . LYS . 50959 1 23 . TYR . 50959 1 24 . ARG . 50959 1 25 . GLU . 50959 1 26 . ASP . 50959 1 27 . PHE . 50959 1 28 . GLU . 50959 1 29 . ILE . 50959 1 30 . GLU . 50959 1 31 . VAL . 50959 1 32 . MET . 50959 1 33 . ASN . 50959 1 34 . TYR . 50959 1 35 . SER . 50959 1 36 . ILE . 50959 1 37 . GLU . 50959 1 38 . GLU . 50959 1 39 . PHE . 50959 1 40 . ARG . 50959 1 41 . GLU . 50959 1 42 . PHE . 50959 1 43 . LYS . 50959 1 44 . THR . 50959 1 45 . THR . 50959 1 46 . ASP . 50959 1 47 . VAL . 50959 1 48 . GLU . 50959 1 49 . SER . 50959 1 50 . VAL . 50959 1 51 . LEU . 50959 1 52 . PRO . 50959 1 53 . PHE . 50959 1 54 . ARG . 50959 1 55 . ASP . 50959 1 56 . SER . 50959 1 57 . SER . 50959 1 58 . THR . 50959 1 59 . PRO . 50959 1 60 . THR . 50959 1 61 . TRP . 50959 1 62 . ILE . 50959 1 63 . ASN . 50959 1 64 . ILE . 50959 1 65 . THR . 50959 1 66 . GLY . 50959 1 67 . ILE . 50959 1 68 . HIS . 50959 1 69 . ARG . 50959 1 70 . THR . 50959 1 71 . ASP . 50959 1 72 . VAL . 50959 1 73 . VAL . 50959 1 74 . GLN . 50959 1 75 . ARG . 50959 1 76 . VAL . 50959 1 77 . GLY . 50959 1 78 . GLU . 50959 1 79 . PHE . 50959 1 80 . PHE . 50959 1 81 . GLY . 50959 1 82 . ILE . 50959 1 83 . HIS . 50959 1 84 . PRO . 50959 1 85 . LEU . 50959 1 86 . VAL . 50959 1 87 . LEU . 50959 1 88 . GLU . 50959 1 89 . ASP . 50959 1 90 . ILE . 50959 1 91 . LEU . 50959 1 92 . ASN . 50959 1 93 . VAL . 50959 1 94 . HIS . 50959 1 95 . GLN . 50959 1 96 . ARG . 50959 1 97 . PRO . 50959 1 98 . LYS . 50959 1 99 . VAL . 50959 1 100 . GLU . 50959 1 101 . PHE . 50959 1 102 . PHE . 50959 1 103 . GLU . 50959 1 104 . ASN . 50959 1 105 . TYR . 50959 1 106 . VAL . 50959 1 107 . PHE . 50959 1 108 . ILE . 50959 1 109 . VAL . 50959 1 110 . LEU . 50959 1 111 . LYS . 50959 1 112 . MET . 50959 1 113 . PHE . 50959 1 114 . THR . 50959 1 115 . TYR . 50959 1 116 . ASP . 50959 1 117 . LYS . 50959 1 118 . ASN . 50959 1 119 . LEU . 50959 1 120 . HIS . 50959 1 121 . GLU . 50959 1 122 . LEU . 50959 1 123 . GLU . 50959 1 124 . SER . 50959 1 125 . GLU . 50959 1 126 . GLN . 50959 1 127 . VAL . 50959 1 128 . SER . 50959 1 129 . LEU . 50959 1 130 . ILE . 50959 1 131 . LEU . 50959 1 132 . THR . 50959 1 133 . LYS . 50959 1 134 . ASN . 50959 1 135 . CYS . 50959 1 136 . VAL . 50959 1 137 . LEU . 50959 1 138 . MET . 50959 1 139 . PHE . 50959 1 140 . GLN . 50959 1 141 . GLU . 50959 1 142 . LYS . 50959 1 143 . ILE . 50959 1 144 . GLY . 50959 1 145 . ASP . 50959 1 146 . VAL . 50959 1 147 . PHE . 50959 1 148 . ASP . 50959 1 149 . PRO . 50959 1 150 . VAL . 50959 1 151 . ARG . 50959 1 152 . GLU . 50959 1 153 . ARG . 50959 1 154 . ILE . 50959 1 155 . ARG . 50959 1 156 . TYR . 50959 1 157 . ASN . 50959 1 158 . ARG . 50959 1 159 . GLY . 50959 1 160 . ILE . 50959 1 161 . ILE . 50959 1 162 . ARG . 50959 1 163 . LYS . 50959 1 164 . LYS . 50959 1 165 . ARG . 50959 1 166 . ALA . 50959 1 167 . ASP . 50959 1 168 . TYR . 50959 1 169 . LEU . 50959 1 170 . LEU . 50959 1 171 . TYR . 50959 1 172 . SER . 50959 1 173 . LEU . 50959 1 174 . ILE . 50959 1 175 . ASP . 50959 1 176 . ALA . 50959 1 177 . LEU . 50959 1 178 . VAL . 50959 1 179 . ASP . 50959 1 180 . ASP . 50959 1 181 . TYR . 50959 1 182 . PHE . 50959 1 183 . VAL . 50959 1 184 . LEU . 50959 1 185 . LEU . 50959 1 186 . GLU . 50959 1 187 . LYS . 50959 1 188 . ILE . 50959 1 189 . ASP . 50959 1 190 . ASP . 50959 1 191 . GLU . 50959 1 192 . ILE . 50959 1 193 . ASP . 50959 1 194 . VAL . 50959 1 195 . LEU . 50959 1 196 . GLU . 50959 1 197 . GLU . 50959 1 198 . GLU . 50959 1 199 . VAL . 50959 1 200 . LEU . 50959 1 201 . GLU . 50959 1 202 . ARG . 50959 1 203 . PRO . 50959 1 204 . GLU . 50959 1 205 . LYS . 50959 1 206 . GLU . 50959 1 207 . THR . 50959 1 208 . VAL . 50959 1 209 . GLN . 50959 1 210 . ARG . 50959 1 211 . THR . 50959 1 212 . HIS . 50959 1 213 . GLN . 50959 1 214 . LEU . 50959 1 215 . LYS . 50959 1 216 . ARG . 50959 1 217 . ASN . 50959 1 218 . LEU . 50959 1 219 . VAL . 50959 1 220 . GLU . 50959 1 221 . LEU . 50959 1 222 . ARG . 50959 1 223 . LYS . 50959 1 224 . THR . 50959 1 225 . ILE . 50959 1 226 . TRP . 50959 1 227 . PRO . 50959 1 228 . LEU . 50959 1 229 . ARG . 50959 1 230 . GLU . 50959 1 231 . VAL . 50959 1 232 . LEU . 50959 1 233 . SER . 50959 1 234 . SER . 50959 1 235 . LEU . 50959 1 236 . TYR . 50959 1 237 . ARG . 50959 1 238 . ASP . 50959 1 239 . VAL . 50959 1 240 . PRO . 50959 1 241 . PRO . 50959 1 242 . LEU . 50959 1 243 . ILE . 50959 1 244 . GLU . 50959 1 245 . LYS . 50959 1 246 . GLU . 50959 1 247 . THR . 50959 1 248 . VAL . 50959 1 249 . PRO . 50959 1 250 . TYR . 50959 1 251 . PHE . 50959 1 252 . ARG . 50959 1 253 . ASP . 50959 1 254 . VAL . 50959 1 255 . TYR . 50959 1 256 . ASP . 50959 1 257 . HIS . 50959 1 258 . THR . 50959 1 259 . ILE . 50959 1 260 . GLN . 50959 1 261 . ILE . 50959 1 262 . ALA . 50959 1 263 . ASP . 50959 1 264 . THR . 50959 1 265 . VAL . 50959 1 266 . GLU . 50959 1 267 . THR . 50959 1 268 . PHE . 50959 1 269 . ARG . 50959 1 270 . ASP . 50959 1 271 . ILE . 50959 1 272 . VAL . 50959 1 273 . SER . 50959 1 274 . GLY . 50959 1 275 . LEU . 50959 1 276 . LEU . 50959 1 277 . ASP . 50959 1 278 . VAL . 50959 1 279 . TYR . 50959 1 280 . LEU . 50959 1 281 . SER . 50959 1 282 . SER . 50959 1 283 . VAL . 50959 1 284 . SER . 50959 1 285 . ASN . 50959 1 286 . LYS . 50959 1 287 . THR . 50959 1 288 . ASN . 50959 1 289 . GLU . 50959 1 290 . VAL . 50959 1 291 . MET . 50959 1 292 . LYS . 50959 1 293 . VAL . 50959 1 294 . LEU . 50959 1 295 . THR . 50959 1 296 . ILE . 50959 1 297 . ILE . 50959 1 298 . ALA . 50959 1 299 . THR . 50959 1 300 . ILE . 50959 1 301 . PHE . 50959 1 302 . MET . 50959 1 303 . PRO . 50959 1 304 . LEU . 50959 1 305 . THR . 50959 1 306 . PHE . 50959 1 307 . ILE . 50959 1 308 . ALA . 50959 1 309 . GLY . 50959 1 310 . ILE . 50959 1 311 . TYR . 50959 1 312 . GLY . 50959 1 313 . MET . 50959 1 314 . ASN . 50959 1 315 . PHE . 50959 1 316 . GLU . 50959 1 317 . TYR . 50959 1 318 . MET . 50959 1 319 . PRO . 50959 1 320 . GLU . 50959 1 321 . LEU . 50959 1 322 . ARG . 50959 1 323 . TRP . 50959 1 324 . LYS . 50959 1 325 . TRP . 50959 1 326 . GLY . 50959 1 327 . TYR . 50959 1 328 . PRO . 50959 1 329 . VAL . 50959 1 330 . VAL . 50959 1 331 . LEU . 50959 1 332 . ALA . 50959 1 333 . VAL . 50959 1 334 . MET . 50959 1 335 . GLY . 50959 1 336 . VAL . 50959 1 337 . ILE . 50959 1 338 . ALA . 50959 1 339 . VAL . 50959 1 340 . ILE . 50959 1 341 . MET . 50959 1 342 . VAL . 50959 1 343 . VAL . 50959 1 344 . TYR . 50959 1 345 . PHE . 50959 1 346 . LYS . 50959 1 347 . LYS . 50959 1 348 . LYS . 50959 1 349 . LYS . 50959 1 350 . TRP . 50959 1 351 . LEU . 50959 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 50959 1 . GLU 2 2 50959 1 . GLU 3 3 50959 1 . LYS 4 4 50959 1 . ARG 5 5 50959 1 . LEU 6 6 50959 1 . SER 7 7 50959 1 . ALA 8 8 50959 1 . LYS 9 9 50959 1 . LYS 10 10 50959 1 . GLY 11 11 50959 1 . LEU 12 12 50959 1 . PRO 13 13 50959 1 . PRO 14 14 50959 1 . GLY 15 15 50959 1 . THR 16 16 50959 1 . LEU 17 17 50959 1 . VAL 18 18 50959 1 . TYR 19 19 50959 1 . THR 20 20 50959 1 . GLY 21 21 50959 1 . LYS 22 22 50959 1 . TYR 23 23 50959 1 . ARG 24 24 50959 1 . GLU 25 25 50959 1 . ASP 26 26 50959 1 . PHE 27 27 50959 1 . GLU 28 28 50959 1 . ILE 29 29 50959 1 . GLU 30 30 50959 1 . VAL 31 31 50959 1 . MET 32 32 50959 1 . ASN 33 33 50959 1 . TYR 34 34 50959 1 . SER 35 35 50959 1 . ILE 36 36 50959 1 . GLU 37 37 50959 1 . GLU 38 38 50959 1 . PHE 39 39 50959 1 . ARG 40 40 50959 1 . GLU 41 41 50959 1 . PHE 42 42 50959 1 . LYS 43 43 50959 1 . THR 44 44 50959 1 . THR 45 45 50959 1 . ASP 46 46 50959 1 . VAL 47 47 50959 1 . GLU 48 48 50959 1 . SER 49 49 50959 1 . VAL 50 50 50959 1 . LEU 51 51 50959 1 . PRO 52 52 50959 1 . PHE 53 53 50959 1 . ARG 54 54 50959 1 . ASP 55 55 50959 1 . SER 56 56 50959 1 . SER 57 57 50959 1 . THR 58 58 50959 1 . PRO 59 59 50959 1 . THR 60 60 50959 1 . TRP 61 61 50959 1 . ILE 62 62 50959 1 . ASN 63 63 50959 1 . ILE 64 64 50959 1 . THR 65 65 50959 1 . GLY 66 66 50959 1 . ILE 67 67 50959 1 . HIS 68 68 50959 1 . ARG 69 69 50959 1 . THR 70 70 50959 1 . ASP 71 71 50959 1 . VAL 72 72 50959 1 . VAL 73 73 50959 1 . GLN 74 74 50959 1 . ARG 75 75 50959 1 . VAL 76 76 50959 1 . GLY 77 77 50959 1 . GLU 78 78 50959 1 . PHE 79 79 50959 1 . PHE 80 80 50959 1 . GLY 81 81 50959 1 . ILE 82 82 50959 1 . HIS 83 83 50959 1 . PRO 84 84 50959 1 . LEU 85 85 50959 1 . VAL 86 86 50959 1 . LEU 87 87 50959 1 . GLU 88 88 50959 1 . ASP 89 89 50959 1 . ILE 90 90 50959 1 . LEU 91 91 50959 1 . ASN 92 92 50959 1 . VAL 93 93 50959 1 . HIS 94 94 50959 1 . GLN 95 95 50959 1 . ARG 96 96 50959 1 . PRO 97 97 50959 1 . LYS 98 98 50959 1 . VAL 99 99 50959 1 . GLU 100 100 50959 1 . PHE 101 101 50959 1 . PHE 102 102 50959 1 . GLU 103 103 50959 1 . ASN 104 104 50959 1 . TYR 105 105 50959 1 . VAL 106 106 50959 1 . PHE 107 107 50959 1 . ILE 108 108 50959 1 . VAL 109 109 50959 1 . LEU 110 110 50959 1 . LYS 111 111 50959 1 . MET 112 112 50959 1 . PHE 113 113 50959 1 . THR 114 114 50959 1 . TYR 115 115 50959 1 . ASP 116 116 50959 1 . LYS 117 117 50959 1 . ASN 118 118 50959 1 . LEU 119 119 50959 1 . HIS 120 120 50959 1 . GLU 121 121 50959 1 . LEU 122 122 50959 1 . GLU 123 123 50959 1 . SER 124 124 50959 1 . GLU 125 125 50959 1 . GLN 126 126 50959 1 . VAL 127 127 50959 1 . SER 128 128 50959 1 . LEU 129 129 50959 1 . ILE 130 130 50959 1 . LEU 131 131 50959 1 . THR 132 132 50959 1 . LYS 133 133 50959 1 . ASN 134 134 50959 1 . CYS 135 135 50959 1 . VAL 136 136 50959 1 . LEU 137 137 50959 1 . MET 138 138 50959 1 . PHE 139 139 50959 1 . GLN 140 140 50959 1 . GLU 141 141 50959 1 . LYS 142 142 50959 1 . ILE 143 143 50959 1 . GLY 144 144 50959 1 . ASP 145 145 50959 1 . VAL 146 146 50959 1 . PHE 147 147 50959 1 . ASP 148 148 50959 1 . PRO 149 149 50959 1 . VAL 150 150 50959 1 . ARG 151 151 50959 1 . GLU 152 152 50959 1 . ARG 153 153 50959 1 . ILE 154 154 50959 1 . ARG 155 155 50959 1 . TYR 156 156 50959 1 . ASN 157 157 50959 1 . ARG 158 158 50959 1 . GLY 159 159 50959 1 . ILE 160 160 50959 1 . ILE 161 161 50959 1 . ARG 162 162 50959 1 . LYS 163 163 50959 1 . LYS 164 164 50959 1 . ARG 165 165 50959 1 . ALA 166 166 50959 1 . ASP 167 167 50959 1 . TYR 168 168 50959 1 . LEU 169 169 50959 1 . LEU 170 170 50959 1 . TYR 171 171 50959 1 . SER 172 172 50959 1 . LEU 173 173 50959 1 . ILE 174 174 50959 1 . ASP 175 175 50959 1 . ALA 176 176 50959 1 . LEU 177 177 50959 1 . VAL 178 178 50959 1 . ASP 179 179 50959 1 . ASP 180 180 50959 1 . TYR 181 181 50959 1 . PHE 182 182 50959 1 . VAL 183 183 50959 1 . LEU 184 184 50959 1 . LEU 185 185 50959 1 . GLU 186 186 50959 1 . LYS 187 187 50959 1 . ILE 188 188 50959 1 . ASP 189 189 50959 1 . ASP 190 190 50959 1 . GLU 191 191 50959 1 . ILE 192 192 50959 1 . ASP 193 193 50959 1 . VAL 194 194 50959 1 . LEU 195 195 50959 1 . GLU 196 196 50959 1 . GLU 197 197 50959 1 . GLU 198 198 50959 1 . VAL 199 199 50959 1 . LEU 200 200 50959 1 . GLU 201 201 50959 1 . ARG 202 202 50959 1 . PRO 203 203 50959 1 . GLU 204 204 50959 1 . LYS 205 205 50959 1 . GLU 206 206 50959 1 . THR 207 207 50959 1 . VAL 208 208 50959 1 . GLN 209 209 50959 1 . ARG 210 210 50959 1 . THR 211 211 50959 1 . HIS 212 212 50959 1 . GLN 213 213 50959 1 . LEU 214 214 50959 1 . LYS 215 215 50959 1 . ARG 216 216 50959 1 . ASN 217 217 50959 1 . LEU 218 218 50959 1 . VAL 219 219 50959 1 . GLU 220 220 50959 1 . LEU 221 221 50959 1 . ARG 222 222 50959 1 . LYS 223 223 50959 1 . THR 224 224 50959 1 . ILE 225 225 50959 1 . TRP 226 226 50959 1 . PRO 227 227 50959 1 . LEU 228 228 50959 1 . ARG 229 229 50959 1 . GLU 230 230 50959 1 . VAL 231 231 50959 1 . LEU 232 232 50959 1 . SER 233 233 50959 1 . SER 234 234 50959 1 . LEU 235 235 50959 1 . TYR 236 236 50959 1 . ARG 237 237 50959 1 . ASP 238 238 50959 1 . VAL 239 239 50959 1 . PRO 240 240 50959 1 . PRO 241 241 50959 1 . LEU 242 242 50959 1 . ILE 243 243 50959 1 . GLU 244 244 50959 1 . LYS 245 245 50959 1 . GLU 246 246 50959 1 . THR 247 247 50959 1 . VAL 248 248 50959 1 . PRO 249 249 50959 1 . TYR 250 250 50959 1 . PHE 251 251 50959 1 . ARG 252 252 50959 1 . ASP 253 253 50959 1 . VAL 254 254 50959 1 . TYR 255 255 50959 1 . ASP 256 256 50959 1 . HIS 257 257 50959 1 . THR 258 258 50959 1 . ILE 259 259 50959 1 . GLN 260 260 50959 1 . ILE 261 261 50959 1 . ALA 262 262 50959 1 . ASP 263 263 50959 1 . THR 264 264 50959 1 . VAL 265 265 50959 1 . GLU 266 266 50959 1 . THR 267 267 50959 1 . PHE 268 268 50959 1 . ARG 269 269 50959 1 . ASP 270 270 50959 1 . ILE 271 271 50959 1 . VAL 272 272 50959 1 . SER 273 273 50959 1 . GLY 274 274 50959 1 . LEU 275 275 50959 1 . LEU 276 276 50959 1 . ASP 277 277 50959 1 . VAL 278 278 50959 1 . TYR 279 279 50959 1 . LEU 280 280 50959 1 . SER 281 281 50959 1 . SER 282 282 50959 1 . VAL 283 283 50959 1 . SER 284 284 50959 1 . ASN 285 285 50959 1 . LYS 286 286 50959 1 . THR 287 287 50959 1 . ASN 288 288 50959 1 . GLU 289 289 50959 1 . VAL 290 290 50959 1 . MET 291 291 50959 1 . LYS 292 292 50959 1 . VAL 293 293 50959 1 . LEU 294 294 50959 1 . THR 295 295 50959 1 . ILE 296 296 50959 1 . ILE 297 297 50959 1 . ALA 298 298 50959 1 . THR 299 299 50959 1 . ILE 300 300 50959 1 . PHE 301 301 50959 1 . MET 302 302 50959 1 . PRO 303 303 50959 1 . LEU 304 304 50959 1 . THR 305 305 50959 1 . PHE 306 306 50959 1 . ILE 307 307 50959 1 . ALA 308 308 50959 1 . GLY 309 309 50959 1 . ILE 310 310 50959 1 . TYR 311 311 50959 1 . GLY 312 312 50959 1 . MET 313 313 50959 1 . ASN 314 314 50959 1 . PHE 315 315 50959 1 . GLU 316 316 50959 1 . TYR 317 317 50959 1 . MET 318 318 50959 1 . PRO 319 319 50959 1 . GLU 320 320 50959 1 . LEU 321 321 50959 1 . ARG 322 322 50959 1 . TRP 323 323 50959 1 . LYS 324 324 50959 1 . TRP 325 325 50959 1 . GLY 326 326 50959 1 . TYR 327 327 50959 1 . PRO 328 328 50959 1 . VAL 329 329 50959 1 . VAL 330 330 50959 1 . LEU 331 331 50959 1 . ALA 332 332 50959 1 . VAL 333 333 50959 1 . MET 334 334 50959 1 . GLY 335 335 50959 1 . VAL 336 336 50959 1 . ILE 337 337 50959 1 . ALA 338 338 50959 1 . VAL 339 339 50959 1 . ILE 340 340 50959 1 . MET 341 341 50959 1 . VAL 342 342 50959 1 . VAL 343 343 50959 1 . TYR 344 344 50959 1 . PHE 345 345 50959 1 . LYS 346 346 50959 1 . LYS 347 347 50959 1 . LYS 348 348 50959 1 . LYS 349 349 50959 1 . TRP 350 350 50959 1 . LEU 351 351 50959 1 stop_ save_ save_entity_MG _Entity.Sf_category entity _Entity.Sf_framecode entity_MG _Entity.Entry_ID 50959 _Entity.ID 2 _Entity.BMRB_code MG _Entity.Name entity_MG _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 MG _Entity.Nonpolymer_comp_label $chem_comp_MG _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 24.305 _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 'MAGNESIUM ION' BMRB 50959 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'MAGNESIUM ION' BMRB 50959 2 MG 'Three letter code' 50959 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 MG $chem_comp_MG 50959 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 50959 _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 . 2336 organism . 'Thermotoga maritima' 'Thermotoga maritima' . . Bacteria . Thermotoga maritima . . . . . . . . . . . . . 50959 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 50959 _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 C41 . . plasmid . . pET15b . . . 50959 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_MG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MG _Chem_comp.Entry_ID 50959 _Chem_comp.ID MG _Chem_comp.Provenance PDB _Chem_comp.Name 'MAGNESIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code MG _Chem_comp.PDB_code MG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code MG _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Mg/q+2 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Mg _Chem_comp.Formula_weight 24.305 _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 . _Chem_comp.Processing_site PDBJ _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/Mg/q+2 InChI InChI 1.03 50959 MG JLVVSXFLKOJNIY-UHFFFAOYSA-N InChIKey InChI 1.03 50959 MG [Mg++] SMILES CACTVS 3.341 50959 MG [Mg++] SMILES_CANONICAL CACTVS 3.341 50959 MG [Mg+2] SMILES ACDLabs 10.04 50959 MG [Mg+2] SMILES 'OpenEye OEToolkits' 1.5.0 50959 MG [Mg+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50959 MG 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 magnesium 'SYSTEMATIC NAME' ACDLabs 10.04 50959 MG 'magnesium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 50959 MG 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 MG MG MG MG . MG . . N 2 . . . 0 N N . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 50959 MG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50959 _Sample.ID 1 _Sample.Name CorA _Sample.Type liposome _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system water _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 'pentameric CorA in DMPC bilayers' '[U-13C; U-15N]' . . 1 $entity_1 . . 1 . . mg . . . . 50959 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 50959 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Condition 1' _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 7.5 . pH 50959 1 temperature 300 . K 50959 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50959 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version 2.4 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50959 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 50959 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name erwin _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 1000 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 50959 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name felix _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50959 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D hCANH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50959 1 2 '3D hcoCAcoNH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50959 1 3 '3D hCONH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50959 1 4 '3D hCOcaNH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50959 1 5 '3D hcaCBcaNH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50959 1 6 '3D hcaCBcacoNH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50959 1 7 '3D HNCAHa' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50959 1 8 '3D hNcoCAHa' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50959 1 9 '3D hCOCAHa' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50959 1 10 '3D hCBCAHa' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50959 1 11 '3D HCCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50959 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 50959 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name water _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 50959 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 50959 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 50959 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 50959 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Mg-bound CorA in DMPC' _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 '3D hCANH' . . . 50959 1 2 '3D hcoCAcoNH' . . . 50959 1 3 '3D hCONH' . . . 50959 1 4 '3D hCOcaNH' . . . 50959 1 5 '3D hcaCBcaNH' . . . 50959 1 6 '3D hcaCBcacoNH' . . . 50959 1 7 '3D HNCAHa' . . . 50959 1 8 '3D hNcoCAHa' . . . 50959 1 9 '3D hCOCAHa' . . . 50959 1 10 '3D hCBCAHa' . . . 50959 1 11 '3D HCCH-TOCSY' . . . 50959 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 . . 50959 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 27 27 PHE H H 1 8.653 0.00361 . 1 . . . . . 27 F HN . 50959 1 2 . 1 . 1 27 27 PHE HA H 1 5.398 0.02431 . 1 . . . . . 27 F HA . 50959 1 3 . 1 . 1 27 27 PHE C C 13 173.233 0.01242 . 1 . . . . . 27 F C . 50959 1 4 . 1 . 1 27 27 PHE CA C 13 58.529 0.05581 . 1 . . . . . 27 F CA . 50959 1 5 . 1 . 1 27 27 PHE N N 15 120.483 0.09571 . 1 . . . . . 27 F N . 50959 1 6 . 1 . 1 28 28 GLU H H 1 8.104 0.03106 . 1 . . . . . 28 E HN . 50959 1 7 . 1 . 1 28 28 GLU HA H 1 3.468 0.01370 . 1 . . . . . 28 E HA . 50959 1 8 . 1 . 1 28 28 GLU HB2 H 1 1.805 0.01324 . 1 . . . . . 28 E HB2 . 50959 1 9 . 1 . 1 28 28 GLU C C 13 171.747 0.02963 . 1 . . . . . 28 E C . 50959 1 10 . 1 . 1 28 28 GLU CA C 13 56.013 0.03917 . 1 . . . . . 28 E CA . 50959 1 11 . 1 . 1 28 28 GLU CB C 13 33.143 0.06242 . 1 . . . . . 28 E CB . 50959 1 12 . 1 . 1 28 28 GLU CG C 13 35.170 0.01973 . 1 . . . . . 28 E CG . 50959 1 13 . 1 . 1 28 28 GLU N N 15 125.210 0.16388 . 1 . . . . . 28 E N . 50959 1 14 . 1 . 1 29 29 ILE H H 1 7.889 0.02179 . 1 . . . . . 29 I HN . 50959 1 15 . 1 . 1 29 29 ILE HA H 1 4.582 0.01712 . 1 . . . . . 29 I HA . 50959 1 16 . 1 . 1 29 29 ILE C C 13 173.476 0.06364 . 1 . . . . . 29 I C . 50959 1 17 . 1 . 1 29 29 ILE CA C 13 59.768 0.05847 . 1 . . . . . 29 I CA . 50959 1 18 . 1 . 1 29 29 ILE CB C 13 38.531 0.02731 . 1 . . . . . 29 I CB . 50959 1 19 . 1 . 1 29 29 ILE N N 15 120.542 0.20246 . 1 . . . . . 29 I N . 50959 1 20 . 1 . 1 30 30 GLU H H 1 8.677 0.02420 . 1 . . . . . 30 E HN . 50959 1 21 . 1 . 1 30 30 GLU HA H 1 4.676 0.04598 . 1 . . . . . 30 E HA . 50959 1 22 . 1 . 1 30 30 GLU C C 13 173.829 0.06423 . 1 . . . . . 30 E C . 50959 1 23 . 1 . 1 30 30 GLU CA C 13 53.624 0.08079 . 1 . . . . . 30 E CA . 50959 1 24 . 1 . 1 30 30 GLU CB C 13 33.290 0 . 1 . . . . . 30 E CB . 50959 1 25 . 1 . 1 30 30 GLU N N 15 127.821 0.18530 . 1 . . . . . 30 E N . 50959 1 26 . 1 . 1 31 31 VAL H H 1 8.419 0.03035 . 1 . . . . . 31 V HN . 50959 1 27 . 1 . 1 31 31 VAL HA H 1 4.312 0.01988 . 1 . . . . . 31 V HA . 50959 1 28 . 1 . 1 31 31 VAL HB H 1 1.545 0 . 1 . . . . . 31 V HB . 50959 1 29 . 1 . 1 31 31 VAL C C 13 174.529 0.03545 . 1 . . . . . 31 V C . 50959 1 30 . 1 . 1 31 31 VAL CA C 13 60.131 0.04006 . 1 . . . . . 31 V CA . 50959 1 31 . 1 . 1 31 31 VAL CB C 13 33.717 0.12664 . 1 . . . . . 31 V CB . 50959 1 32 . 1 . 1 31 31 VAL CG1 C 13 21.795 0 . 1 . . . . . 31 V CG1 . 50959 1 33 . 1 . 1 31 31 VAL N N 15 127.646 0.17972 . 1 . . . . . 31 V N . 50959 1 34 . 1 . 1 32 32 MET H H 1 8.245 0.02118 . 1 . . . . . 32 M HN . 50959 1 35 . 1 . 1 32 32 MET HA H 1 5.076 0.03824 . 1 . . . . . 32 M HA . 50959 1 36 . 1 . 1 32 32 MET C C 13 173.637 0.04801 . 1 . . . . . 32 M C . 50959 1 37 . 1 . 1 32 32 MET CA C 13 55.432 0.03659 . 1 . . . . . 32 M CA . 50959 1 38 . 1 . 1 32 32 MET CB C 13 36.677 0.06996 . 1 . . . . . 32 M CB . 50959 1 39 . 1 . 1 32 32 MET CG C 13 33.032 0 . 1 . . . . . 32 M CG . 50959 1 40 . 1 . 1 32 32 MET N N 15 121.268 0.14530 . 1 . . . . . 32 M N . 50959 1 41 . 1 . 1 33 33 ASN H H 1 9.007 0.02244 . 1 . . . . . 33 N HN . 50959 1 42 . 1 . 1 33 33 ASN HA H 1 5.608 0.02658 . 1 . . . . . 33 N HA . 50959 1 43 . 1 . 1 33 33 ASN C C 13 172.656 0.09038 . 1 . . . . . 33 N C . 50959 1 44 . 1 . 1 33 33 ASN CA C 13 52.051 0.01846 . 1 . . . . . 33 N CA . 50959 1 45 . 1 . 1 33 33 ASN CB C 13 44.311 0.03419 . 1 . . . . . 33 N CB . 50959 1 46 . 1 . 1 33 33 ASN N N 15 124.409 0.12073 . 1 . . . . . 33 N N . 50959 1 47 . 1 . 1 34 34 TYR H H 1 8.358 0.03045 . 1 . . . . . 34 Y HN . 50959 1 48 . 1 . 1 34 34 TYR HA H 1 5.323 0.01284 . 1 . . . . . 34 Y HA . 50959 1 49 . 1 . 1 34 34 TYR C C 13 170.647 0.05907 . 1 . . . . . 34 Y C . 50959 1 50 . 1 . 1 34 34 TYR CA C 13 56.457 0.05458 . 1 . . . . . 34 Y CA . 50959 1 51 . 1 . 1 34 34 TYR CB C 13 41.647 0.04881 . 1 . . . . . 34 Y CB . 50959 1 52 . 1 . 1 34 34 TYR N N 15 122.471 0.20120 . 1 . . . . . 34 Y N . 50959 1 53 . 1 . 1 35 35 SER H H 1 8.797 0.03571 . 1 . . . . . 35 S HN . 50959 1 54 . 1 . 1 35 35 SER HA H 1 4.864 0.02531 . 1 . . . . . 35 S HA . 50959 1 55 . 1 . 1 35 35 SER C C 13 175.498 0.08787 . 1 . . . . . 35 S C . 50959 1 56 . 1 . 1 35 35 SER CA C 13 56.108 0.09485 . 1 . . . . . 35 S CA . 50959 1 57 . 1 . 1 35 35 SER CB C 13 65.904 0.08864 . 1 . . . . . 35 S CB . 50959 1 58 . 1 . 1 35 35 SER N N 15 109.809 0.15898 . 1 . . . . . 35 S N . 50959 1 59 . 1 . 1 36 36 ILE H H 1 8.557 0.02395 . 1 . . . . . 36 I HN . 50959 1 60 . 1 . 1 36 36 ILE HA H 1 3.749 0.03315 . 1 . . . . . 36 I HA . 50959 1 61 . 1 . 1 36 36 ILE C C 13 176.436 0.03565 . 1 . . . . . 36 I C . 50959 1 62 . 1 . 1 36 36 ILE CA C 13 65.631 0.08470 . 1 . . . . . 36 I CA . 50959 1 63 . 1 . 1 36 36 ILE CB C 13 38.383 0.31482 . 1 . . . . . 36 I CB . 50959 1 64 . 1 . 1 36 36 ILE N N 15 120.299 0.06602 . 1 . . . . . 36 I N . 50959 1 65 . 1 . 1 37 37 GLU H H 1 8.777 0.02335 . 1 . . . . . 37 E HN . 50959 1 66 . 1 . 1 37 37 GLU CA C 13 58.099 0 . 1 . . . . . 37 E CA . 50959 1 67 . 1 . 1 37 37 GLU N N 15 119.092 0.12751 . 1 . . . . . 37 E N . 50959 1 68 . 1 . 1 39 39 PHE C C 13 172.638 0 . 1 . . . . . 39 F C . 50959 1 69 . 1 . 1 40 40 ARG H H 1 8.910 0.03421 . 1 . . . . . 40 R HN . 50959 1 70 . 1 . 1 40 40 ARG HA H 1 4.242 0.01883 . 1 . . . . . 40 R HA . 50959 1 71 . 1 . 1 40 40 ARG C C 13 172.898 0.13432 . 1 . . . . . 40 R C . 50959 1 72 . 1 . 1 40 40 ARG CA C 13 54.765 0.06880 . 1 . . . . . 40 R CA . 50959 1 73 . 1 . 1 40 40 ARG CB C 13 33.859 0.06138 . 1 . . . . . 40 R CB . 50959 1 74 . 1 . 1 40 40 ARG CG C 13 27.010 0 . 1 . . . . . 40 R CG . 50959 1 75 . 1 . 1 40 40 ARG N N 15 125.203 0.12210 . 1 . . . . . 40 R N . 50959 1 76 . 1 . 1 41 41 GLU H H 1 8.256 0.01558 . 1 . . . . . 41 E HN . 50959 1 77 . 1 . 1 41 41 GLU HA H 1 5.607 0.01870 . 1 . . . . . 41 E HA . 50959 1 78 . 1 . 1 41 41 GLU C C 13 174.757 0.07111 . 1 . . . . . 41 E C . 50959 1 79 . 1 . 1 41 41 GLU CA C 13 53.172 0.05243 . 1 . . . . . 41 E CA . 50959 1 80 . 1 . 1 41 41 GLU CB C 13 33.767 0.14679 . 1 . . . . . 41 E CB . 50959 1 81 . 1 . 1 41 41 GLU N N 15 120.986 0.04765 . 1 . . . . . 41 E N . 50959 1 82 . 1 . 1 42 42 PHE H H 1 8.285 0.03499 . 1 . . . . . 42 F HN . 50959 1 83 . 1 . 1 42 42 PHE HA H 1 4.760 0.03490 . 1 . . . . . 42 F HA . 50959 1 84 . 1 . 1 42 42 PHE C C 13 172.021 0.03309 . 1 . . . . . 42 F C . 50959 1 85 . 1 . 1 42 42 PHE CA C 13 56.863 0.03673 . 1 . . . . . 42 F CA . 50959 1 86 . 1 . 1 42 42 PHE CB C 13 39.992 0.11070 . 1 . . . . . 42 F CB . 50959 1 87 . 1 . 1 42 42 PHE N N 15 117.089 0.15962 . 1 . . . . . 42 F N . 50959 1 88 . 1 . 1 43 43 LYS H H 1 8.383 0.07816 . 1 . . . . . 43 K HN . 50959 1 89 . 1 . 1 43 43 LYS HA H 1 4.847 0.01078 . 1 . . . . . 43 K HA . 50959 1 90 . 1 . 1 43 43 LYS CA C 13 54.152 0.00944 . 1 . . . . . 43 K CA . 50959 1 91 . 1 . 1 43 43 LYS N N 15 118.217 0.16317 . 1 . . . . . 43 K N . 50959 1 92 . 1 . 1 44 44 THR H H 1 9.181 0.01482 . 1 . . . . . 44 T HN . 50959 1 93 . 1 . 1 44 44 THR HA H 1 4.830 0.02082 . 1 . . . . . 44 T HA . 50959 1 94 . 1 . 1 44 44 THR C C 13 171.679 0.03207 . 1 . . . . . 44 T C . 50959 1 95 . 1 . 1 44 44 THR CA C 13 60.015 0.03212 . 1 . . . . . 44 T CA . 50959 1 96 . 1 . 1 44 44 THR CB C 13 69.599 0.11509 . 1 . . . . . 44 T CB . 50959 1 97 . 1 . 1 44 44 THR CG2 C 13 19.758 0 . 1 . . . . . 44 T CG2 . 50959 1 98 . 1 . 1 44 44 THR N N 15 116.870 0.26165 . 1 . . . . . 44 T N . 50959 1 99 . 1 . 1 45 45 THR H H 1 7.957 0.02037 . 1 . . . . . 45 T HN . 50959 1 100 . 1 . 1 45 45 THR HA H 1 4.384 0.03074 . 1 . . . . . 45 T HA . 50959 1 101 . 1 . 1 45 45 THR HB H 1 4.755 0 . 1 . . . . . 45 T HB . 50959 1 102 . 1 . 1 45 45 THR C C 13 173.421 0.05934 . 1 . . . . . 45 T C . 50959 1 103 . 1 . 1 45 45 THR CA C 13 60.765 0.05895 . 1 . . . . . 45 T CA . 50959 1 104 . 1 . 1 45 45 THR CB C 13 69.113 0.15386 . 1 . . . . . 45 T CB . 50959 1 105 . 1 . 1 45 45 THR CG2 C 13 22.043 0 . 1 . . . . . 45 T CG2 . 50959 1 106 . 1 . 1 45 45 THR N N 15 112.112 0.19420 . 1 . . . . . 45 T N . 50959 1 107 . 1 . 1 46 46 ASP H H 1 8.853 0.03313 . 1 . . . . . 46 D HN . 50959 1 108 . 1 . 1 46 46 ASP HA H 1 4.899 0.02651 . 1 . . . . . 46 D HA . 50959 1 109 . 1 . 1 46 46 ASP C C 13 176.438 0.02950 . 1 . . . . . 46 D C . 50959 1 110 . 1 . 1 46 46 ASP CA C 13 52.263 0.03654 . 1 . . . . . 46 D CA . 50959 1 111 . 1 . 1 46 46 ASP CB C 13 41.421 0.10072 . 1 . . . . . 46 D CB . 50959 1 112 . 1 . 1 46 46 ASP N N 15 124.925 0.06951 . 1 . . . . . 46 D N . 50959 1 113 . 1 . 1 47 47 VAL H H 1 9.160 0.08835 . 1 . . . . . 47 V HN . 50959 1 114 . 1 . 1 47 47 VAL HA H 1 3.535 0.02770 . 1 . . . . . 47 V HA . 50959 1 115 . 1 . 1 47 47 VAL HG11 H 1 0.862 0.09540 . 1 . . . . . 47 V QG1 . 50959 1 116 . 1 . 1 47 47 VAL HG12 H 1 0.862 0.09540 . 1 . . . . . 47 V QG1 . 50959 1 117 . 1 . 1 47 47 VAL HG13 H 1 0.862 0.09540 . 1 . . . . . 47 V QG1 . 50959 1 118 . 1 . 1 47 47 VAL C C 13 176.316 0.02834 . 1 . . . . . 47 V C . 50959 1 119 . 1 . 1 47 47 VAL CA C 13 64.385 0.04185 . 1 . . . . . 47 V CA . 50959 1 120 . 1 . 1 47 47 VAL CB C 13 31.737 0.03412 . 1 . . . . . 47 V CB . 50959 1 121 . 1 . 1 47 47 VAL CG1 C 13 23.499 0.13257 . 1 . . . . . 47 V CG1 . 50959 1 122 . 1 . 1 47 47 VAL N N 15 127.276 0.03450 . 1 . . . . . 47 V N . 50959 1 123 . 1 . 1 48 48 GLU H H 1 8.031 0.02009 . 1 . . . . . 48 E HN . 50959 1 124 . 1 . 1 48 48 GLU HA H 1 3.731 0.02010 . 1 . . . . . 48 E HA . 50959 1 125 . 1 . 1 48 48 GLU C C 13 178.941 0.05873 . 1 . . . . . 48 E C . 50959 1 126 . 1 . 1 48 48 GLU CA C 13 58.446 0.08541 . 1 . . . . . 48 E CA . 50959 1 127 . 1 . 1 48 48 GLU CB C 13 28.347 0.09422 . 1 . . . . . 48 E CB . 50959 1 128 . 1 . 1 48 48 GLU CG C 13 36.184 0 . 1 . . . . . 48 E CG . 50959 1 129 . 1 . 1 48 48 GLU N N 15 118.972 0.11930 . 1 . . . . . 48 E N . 50959 1 130 . 1 . 1 49 49 SER H H 1 7.471 0.02442 . 1 . . . . . 49 S HN . 50959 1 131 . 1 . 1 49 49 SER HA H 1 4.212 0.02369 . 1 . . . . . 49 S HA . 50959 1 132 . 1 . 1 49 49 SER C C 13 174.608 0 . 1 . . . . . 49 S C . 50959 1 133 . 1 . 1 49 49 SER CA C 13 60.496 0.07962 . 1 . . . . . 49 S CA . 50959 1 134 . 1 . 1 49 49 SER CB C 13 64.207 0.06949 . 1 . . . . . 49 S CB . 50959 1 135 . 1 . 1 49 49 SER N N 15 111.787 0.10514 . 1 . . . . . 49 S N . 50959 1 136 . 1 . 1 54 54 ARG HA H 1 3.980 0.03358 . 1 . . . . . 54 R HA . 50959 1 137 . 1 . 1 54 54 ARG C C 13 177.297 0.02580 . 1 . . . . . 54 R C . 50959 1 138 . 1 . 1 54 54 ARG CA C 13 59.800 0.06619 . 1 . . . . . 54 R CA . 50959 1 139 . 1 . 1 54 54 ARG CB C 13 31.081 0 . 1 . . . . . 54 R CB . 50959 1 140 . 1 . 1 54 54 ARG N N 15 122.314 0 . 1 . . . . . 54 R N . 50959 1 141 . 1 . 1 55 55 ASP H H 1 6.999 0.02552 . 1 . . . . . 55 D HN . 50959 1 142 . 1 . 1 55 55 ASP HA H 1 4.756 0.01380 . 1 . . . . . 55 D HA . 50959 1 143 . 1 . 1 55 55 ASP C C 13 175.558 0.06574 . 1 . . . . . 55 D C . 50959 1 144 . 1 . 1 55 55 ASP CA C 13 53.155 0.08504 . 1 . . . . . 55 D CA . 50959 1 145 . 1 . 1 55 55 ASP CB C 13 41.255 0.05354 . 1 . . . . . 55 D CB . 50959 1 146 . 1 . 1 55 55 ASP N N 15 113.749 0.10767 . 1 . . . . . 55 D N . 50959 1 147 . 1 . 1 56 56 SER H H 1 7.377 0.02080 . 1 . . . . . 56 S HN . 50959 1 148 . 1 . 1 56 56 SER HA H 1 4.230 0.01812 . 1 . . . . . 56 S HA . 50959 1 149 . 1 . 1 56 56 SER CA C 13 58.510 0.08959 . 1 . . . . . 56 S CA . 50959 1 150 . 1 . 1 56 56 SER CB C 13 63.982 0 . 1 . . . . . 56 S CB . 50959 1 151 . 1 . 1 56 56 SER N N 15 115.215 0.06879 . 1 . . . . . 56 S N . 50959 1 152 . 1 . 1 57 57 SER H H 1 8.893 0.02844 . 1 . . . . . 57 S HN . 50959 1 153 . 1 . 1 57 57 SER HA H 1 4.395 0.01918 . 1 . . . . . 57 S HA . 50959 1 154 . 1 . 1 57 57 SER C C 13 174.284 0.12412 . 1 . . . . . 57 S C . 50959 1 155 . 1 . 1 57 57 SER CA C 13 59.887 0.05050 . 1 . . . . . 57 S CA . 50959 1 156 . 1 . 1 57 57 SER CB C 13 63.692 0.04657 . 1 . . . . . 57 S CB . 50959 1 157 . 1 . 1 57 57 SER N N 15 121.638 0.17302 . 1 . . . . . 57 S N . 50959 1 158 . 1 . 1 58 58 THR H H 1 7.870 0.02604 . 1 . . . . . 58 T HN . 50959 1 159 . 1 . 1 58 58 THR HA H 1 4.724 0.00721 . 1 . . . . . 58 T HA . 50959 1 160 . 1 . 1 58 58 THR HB H 1 4.644 0.01869 . 1 . . . . . 58 T HB . 50959 1 161 . 1 . 1 58 58 THR C C 13 171.786 0.06893 . 1 . . . . . 58 T C . 50959 1 162 . 1 . 1 58 58 THR CA C 13 57.972 0.03008 . 1 . . . . . 58 T CA . 50959 1 163 . 1 . 1 58 58 THR CB C 13 68.408 0.09342 . 1 . . . . . 58 T CB . 50959 1 164 . 1 . 1 58 58 THR CG2 C 13 22.804 0 . 1 . . . . . 58 T CG2 . 50959 1 165 . 1 . 1 58 58 THR N N 15 113.595 0.18237 . 1 . . . . . 58 T N . 50959 1 166 . 1 . 1 59 59 PRO HA H 1 4.721 0.00155 . 1 . . . . . 59 P HA . 50959 1 167 . 1 . 1 59 59 PRO C C 13 175.208 0.12598 . 1 . . . . . 59 P C . 50959 1 168 . 1 . 1 59 59 PRO CA C 13 63.370 0.01250 . 1 . . . . . 59 P CA . 50959 1 169 . 1 . 1 59 59 PRO CB C 13 31.834 0 . 1 . . . . . 59 P CB . 50959 1 170 . 1 . 1 60 60 THR H H 1 7.877 0.03553 . 1 . . . . . 60 T HN . 50959 1 171 . 1 . 1 60 60 THR HA H 1 5.074 0.04174 . 1 . . . . . 60 T HA . 50959 1 172 . 1 . 1 60 60 THR C C 13 171.933 0.08537 . 1 . . . . . 60 T C . 50959 1 173 . 1 . 1 60 60 THR CA C 13 61.833 0.06463 . 1 . . . . . 60 T CA . 50959 1 174 . 1 . 1 60 60 THR CB C 13 71.939 0.06332 . 1 . . . . . 60 T CB . 50959 1 175 . 1 . 1 60 60 THR CG2 C 13 22.154 0 . 1 . . . . . 60 T CG2 . 50959 1 176 . 1 . 1 60 60 THR N N 15 114.152 0.26689 . 1 . . . . . 60 T N . 50959 1 177 . 1 . 1 61 61 TRP H H 1 9.319 0.02242 . 1 . . . . . 61 W HN . 50959 1 178 . 1 . 1 61 61 TRP HA H 1 5.524 0.01933 . 1 . . . . . 61 W HA . 50959 1 179 . 1 . 1 61 61 TRP C C 13 174.459 0.05306 . 1 . . . . . 61 W C . 50959 1 180 . 1 . 1 61 61 TRP CA C 13 52.121 0.03699 . 1 . . . . . 61 W CA . 50959 1 181 . 1 . 1 61 61 TRP CB C 13 31.574 0.09692 . 1 . . . . . 61 W CB . 50959 1 182 . 1 . 1 61 61 TRP N N 15 128.227 0.13524 . 1 . . . . . 61 W N . 50959 1 183 . 1 . 1 62 62 ILE H H 1 9.014 0.01375 . 1 . . . . . 62 I HN . 50959 1 184 . 1 . 1 62 62 ILE HA H 1 4.119 0.02381 . 1 . . . . . 62 I HA . 50959 1 185 . 1 . 1 62 62 ILE C C 13 172.131 0.07051 . 1 . . . . . 62 I C . 50959 1 186 . 1 . 1 62 62 ILE CA C 13 60.753 0.03910 . 1 . . . . . 62 I CA . 50959 1 187 . 1 . 1 62 62 ILE CB C 13 39.384 0.18745 . 1 . . . . . 62 I CB . 50959 1 188 . 1 . 1 62 62 ILE N N 15 127.954 0.09584 . 1 . . . . . 62 I N . 50959 1 189 . 1 . 1 63 63 ASN H H 1 9.011 0.02178 . 1 . . . . . 63 N HN . 50959 1 190 . 1 . 1 63 63 ASN HA H 1 5.007 0.01509 . 1 . . . . . 63 N HA . 50959 1 191 . 1 . 1 63 63 ASN C C 13 173.716 0.05352 . 1 . . . . . 63 N C . 50959 1 192 . 1 . 1 63 63 ASN CA C 13 51.305 0.03344 . 1 . . . . . 63 N CA . 50959 1 193 . 1 . 1 63 63 ASN CB C 13 39.867 0.17393 . 1 . . . . . 63 N CB . 50959 1 194 . 1 . 1 63 63 ASN N N 15 126.566 0.15092 . 1 . . . . . 63 N N . 50959 1 195 . 1 . 1 64 64 ILE H H 1 9.245 0.02648 . 1 . . . . . 64 I HN . 50959 1 196 . 1 . 1 64 64 ILE HA H 1 3.753 0.01323 . 1 . . . . . 64 I HA . 50959 1 197 . 1 . 1 64 64 ILE C C 13 173.016 0.05971 . 1 . . . . . 64 I C . 50959 1 198 . 1 . 1 64 64 ILE CA C 13 61.610 0.02509 . 1 . . . . . 64 I CA . 50959 1 199 . 1 . 1 64 64 ILE CB C 13 38.003 0.14723 . 1 . . . . . 64 I CB . 50959 1 200 . 1 . 1 64 64 ILE N N 15 129.225 0.10478 . 1 . . . . . 64 I N . 50959 1 201 . 1 . 1 65 65 THR H H 1 8.540 0.03831 . 1 . . . . . 65 T HN . 50959 1 202 . 1 . 1 65 65 THR HA H 1 3.953 0.01017 . 1 . . . . . 65 T HA . 50959 1 203 . 1 . 1 65 65 THR C C 13 171.859 0.13499 . 1 . . . . . 65 T C . 50959 1 204 . 1 . 1 65 65 THR CA C 13 61.862 0.07882 . 1 . . . . . 65 T CA . 50959 1 205 . 1 . 1 65 65 THR CB C 13 68.328 0.05357 . 1 . . . . . 65 T CB . 50959 1 206 . 1 . 1 65 65 THR N N 15 123.860 0.14881 . 1 . . . . . 65 T N . 50959 1 207 . 1 . 1 66 66 GLY H H 1 7.982 0.02172 . 1 . . . . . 66 G HN . 50959 1 208 . 1 . 1 66 66 GLY HA2 H 1 4.862 0.02306 . 1 . . . . . 66 G HA1 . 50959 1 209 . 1 . 1 66 66 GLY C C 13 173.373 0.02938 . 1 . . . . . 66 G C . 50959 1 210 . 1 . 1 66 66 GLY CA C 13 46.177 0.03726 . 1 . . . . . 66 G CA . 50959 1 211 . 1 . 1 66 66 GLY N N 15 112.433 0.15036 . 1 . . . . . 66 G N . 50959 1 212 . 1 . 1 67 67 ILE H H 1 6.652 0.02979 . 1 . . . . . 67 I HN . 50959 1 213 . 1 . 1 67 67 ILE HA H 1 3.491 0.02244 . 1 . . . . . 67 I HA . 50959 1 214 . 1 . 1 67 67 ILE C C 13 172.615 0.06238 . 1 . . . . . 67 I C . 50959 1 215 . 1 . 1 67 67 ILE CA C 13 63.932 0.11388 . 1 . . . . . 67 I CA . 50959 1 216 . 1 . 1 67 67 ILE CB C 13 36.756 0.17593 . 1 . . . . . 67 I CB . 50959 1 217 . 1 . 1 67 67 ILE N N 15 114.452 0.10793 . 1 . . . . . 67 I N . 50959 1 218 . 1 . 1 68 68 HIS H H 1 7.206 0.02351 . 1 . . . . . 68 H HN . 50959 1 219 . 1 . 1 68 68 HIS HA H 1 3.816 0.03594 . 1 . . . . . 68 H HA . 50959 1 220 . 1 . 1 68 68 HIS C C 13 177.856 0.19067 . 1 . . . . . 68 H C . 50959 1 221 . 1 . 1 68 68 HIS CA C 13 57.361 0.15771 . 1 . . . . . 68 H CA . 50959 1 222 . 1 . 1 68 68 HIS N N 15 114.140 0.13129 . 1 . . . . . 68 H N . 50959 1 223 . 1 . 1 69 69 ARG H H 1 6.764 0.03983 . 1 . . . . . 69 R HN . 50959 1 224 . 1 . 1 69 69 ARG HA H 1 4.371 0.01756 . 1 . . . . . 69 R HA . 50959 1 225 . 1 . 1 69 69 ARG C C 13 176.606 0.05848 . 1 . . . . . 69 R C . 50959 1 226 . 1 . 1 69 69 ARG CA C 13 51.740 0.11015 . 1 . . . . . 69 R CA . 50959 1 227 . 1 . 1 69 69 ARG CB C 13 24.029 0.23485 . 1 . . . . . 69 R CB . 50959 1 228 . 1 . 1 69 69 ARG N N 15 121.839 0.24582 . 1 . . . . . 69 R N . 50959 1 229 . 1 . 1 70 70 THR H H 1 7.934 0.02834 . 1 . . . . . 70 T HN . 50959 1 230 . 1 . 1 70 70 THR HA H 1 3.568 0.02268 . 1 . . . . . 70 T HA . 50959 1 231 . 1 . 1 70 70 THR C C 13 175.506 0.07417 . 1 . . . . . 70 T C . 50959 1 232 . 1 . 1 70 70 THR CA C 13 65.429 0.05187 . 1 . . . . . 70 T CA . 50959 1 233 . 1 . 1 70 70 THR CB C 13 67.845 0.14913 . 1 . . . . . 70 T CB . 50959 1 234 . 1 . 1 70 70 THR N N 15 118.436 0.13754 . 1 . . . . . 70 T N . 50959 1 235 . 1 . 1 71 71 ASP H H 1 9.098 0.03549 . 1 . . . . . 71 D HN . 50959 1 236 . 1 . 1 71 71 ASP HA H 1 4.165 0.01917 . 1 . . . . . 71 D HA . 50959 1 237 . 1 . 1 71 71 ASP C C 13 178.613 0.04741 . 1 . . . . . 71 D C . 50959 1 238 . 1 . 1 71 71 ASP CA C 13 55.880 0.04277 . 1 . . . . . 71 D CA . 50959 1 239 . 1 . 1 71 71 ASP CB C 13 38.747 0.11343 . 1 . . . . . 71 D CB . 50959 1 240 . 1 . 1 71 71 ASP N N 15 120.108 0.17412 . 1 . . . . . 71 D N . 50959 1 241 . 1 . 1 72 72 VAL H H 1 7.117 0.05099 . 1 . . . . . 72 V HN . 50959 1 242 . 1 . 1 72 72 VAL HA H 1 3.502 0.01741 . 1 . . . . . 72 V HA . 50959 1 243 . 1 . 1 72 72 VAL C C 13 177.226 0.01999 . 1 . . . . . 72 V C . 50959 1 244 . 1 . 1 72 72 VAL CA C 13 66.090 0.05000 . 1 . . . . . 72 V CA . 50959 1 245 . 1 . 1 72 72 VAL CB C 13 31.319 0.15080 . 1 . . . . . 72 V CB . 50959 1 246 . 1 . 1 72 72 VAL N N 15 123.595 0.16248 . 1 . . . . . 72 V N . 50959 1 247 . 1 . 1 73 73 VAL H H 1 6.978 0.01070 . 1 . . . . . 73 V HN . 50959 1 248 . 1 . 1 73 73 VAL HA H 1 3.316 0.03479 . 1 . . . . . 73 V HA . 50959 1 249 . 1 . 1 73 73 VAL C C 13 177.554 0 . 1 . . . . . 73 V C . 50959 1 250 . 1 . 1 73 73 VAL CA C 13 67.545 0.12883 . 1 . . . . . 73 V CA . 50959 1 251 . 1 . 1 73 73 VAL CB C 13 31.246 0 . 1 . . . . . 73 V CB . 50959 1 252 . 1 . 1 73 73 VAL N N 15 118.997 0.14900 . 1 . . . . . 73 V N . 50959 1 253 . 1 . 1 74 74 GLN H H 1 8.359 0.00888 . 1 . . . . . 74 Q HN . 50959 1 254 . 1 . 1 74 74 GLN HA H 1 3.648 0.00501 . 1 . . . . . 74 Q HA . 50959 1 255 . 1 . 1 74 74 GLN C C 13 177.482 0.08196 . 1 . . . . . 74 Q C . 50959 1 256 . 1 . 1 74 74 GLN CA C 13 59.851 0.02167 . 1 . . . . . 74 Q CA . 50959 1 257 . 1 . 1 74 74 GLN CB C 13 28.176 0.02630 . 1 . . . . . 74 Q CB . 50959 1 258 . 1 . 1 74 74 GLN N N 15 118.510 0.07614 . 1 . . . . . 74 Q N . 50959 1 259 . 1 . 1 75 75 ARG H H 1 7.660 0.00975 . 1 . . . . . 75 R HN . 50959 1 260 . 1 . 1 75 75 ARG HA H 1 4.116 0 . 1 . . . . . 75 R HA . 50959 1 261 . 1 . 1 75 75 ARG CA C 13 58.194 0.06745 . 1 . . . . . 75 R CA . 50959 1 262 . 1 . 1 75 75 ARG N N 15 119.873 0.15524 . 1 . . . . . 75 R N . 50959 1 263 . 1 . 1 76 76 VAL H H 1 8.314 0.01849 . 1 . . . . . 76 V HN . 50959 1 264 . 1 . 1 76 76 VAL HA H 1 3.611 0.00947 . 1 . . . . . 76 V HA . 50959 1 265 . 1 . 1 76 76 VAL C C 13 177.922 0.03066 . 1 . . . . . 76 V C . 50959 1 266 . 1 . 1 76 76 VAL CA C 13 66.651 0.06400 . 1 . . . . . 76 V CA . 50959 1 267 . 1 . 1 76 76 VAL CB C 13 31.424 0.10548 . 1 . . . . . 76 V CB . 50959 1 268 . 1 . 1 76 76 VAL N N 15 118.085 0.17940 . 1 . . . . . 76 V N . 50959 1 269 . 1 . 1 77 77 GLY H H 1 8.613 0.04272 . 1 . . . . . 77 G HN . 50959 1 270 . 1 . 1 77 77 GLY HA2 H 1 3.509 0.14024 . 1 . . . . . 77 G HA1 . 50959 1 271 . 1 . 1 77 77 GLY HA3 H 1 3.656 0.00844 . 1 . . . . . 77 G HA2 . 50959 1 272 . 1 . 1 77 77 GLY C C 13 174.974 0.04233 . 1 . . . . . 77 G C . 50959 1 273 . 1 . 1 77 77 GLY CA C 13 47.816 0.09439 . 1 . . . . . 77 G CA . 50959 1 274 . 1 . 1 77 77 GLY N N 15 106.339 0.23731 . 1 . . . . . 77 G N . 50959 1 275 . 1 . 1 78 78 GLU H H 1 8.585 0.03884 . 1 . . . . . 78 E HN . 50959 1 276 . 1 . 1 78 78 GLU HA H 1 4.069 0.01221 . 1 . . . . . 78 E HA . 50959 1 277 . 1 . 1 78 78 GLU C C 13 179.742 0.03655 . 1 . . . . . 78 E C . 50959 1 278 . 1 . 1 78 78 GLU CA C 13 58.948 0.09792 . 1 . . . . . 78 E CA . 50959 1 279 . 1 . 1 78 78 GLU CB C 13 29.301 0.03016 . 1 . . . . . 78 E CB . 50959 1 280 . 1 . 1 78 78 GLU N N 15 121.362 0.18898 . 1 . . . . . 78 E N . 50959 1 281 . 1 . 1 79 79 PHE H H 1 8.211 0.05027 . 1 . . . . . 79 F HN . 50959 1 282 . 1 . 1 79 79 PHE HA H 1 4.149 0.00680 . 1 . . . . . 79 F HA . 50959 1 283 . 1 . 1 79 79 PHE C C 13 177.596 0.03866 . 1 . . . . . 79 F C . 50959 1 284 . 1 . 1 79 79 PHE CA C 13 61.947 0.05198 . 1 . . . . . 79 F CA . 50959 1 285 . 1 . 1 79 79 PHE CB C 13 40.671 0.13925 . 1 . . . . . 79 F CB . 50959 1 286 . 1 . 1 79 79 PHE N N 15 121.288 0.10887 . 1 . . . . . 79 F N . 50959 1 287 . 1 . 1 80 80 PHE H H 1 8.585 0.03917 . 1 . . . . . 80 F HN . 50959 1 288 . 1 . 1 80 80 PHE HA H 1 3.996 0.01596 . 1 . . . . . 80 F HA . 50959 1 289 . 1 . 1 80 80 PHE C C 13 175.029 0.07496 . 1 . . . . . 80 F C . 50959 1 290 . 1 . 1 80 80 PHE CA C 13 59.287 0.05608 . 1 . . . . . 80 F CA . 50959 1 291 . 1 . 1 80 80 PHE CB C 13 38.765 0 . 1 . . . . . 80 F CB . 50959 1 292 . 1 . 1 80 80 PHE N N 15 114.143 0.10488 . 1 . . . . . 80 F N . 50959 1 293 . 1 . 1 81 81 GLY H H 1 7.509 0.01195 . 1 . . . . . 81 G HN . 50959 1 294 . 1 . 1 81 81 GLY HA2 H 1 3.691 0.00971 . 1 . . . . . 81 G HA1 . 50959 1 295 . 1 . 1 81 81 GLY HA3 H 1 3.857 0.05374 . 1 . . . . . 81 G HA2 . 50959 1 296 . 1 . 1 81 81 GLY C C 13 174.188 0.00966 . 1 . . . . . 81 G C . 50959 1 297 . 1 . 1 81 81 GLY CA C 13 46.994 0.06088 . 1 . . . . . 81 G CA . 50959 1 298 . 1 . 1 81 81 GLY N N 15 109.707 0.09961 . 1 . . . . . 81 G N . 50959 1 299 . 1 . 1 82 82 ILE H H 1 8.339 0.00458 . 1 . . . . . 82 I HN . 50959 1 300 . 1 . 1 82 82 ILE HA H 1 3.356 0.01279 . 1 . . . . . 82 I HA . 50959 1 301 . 1 . 1 82 82 ILE C C 13 174.497 0.02651 . 1 . . . . . 82 I C . 50959 1 302 . 1 . 1 82 82 ILE CA C 13 58.748 0.03629 . 1 . . . . . 82 I CA . 50959 1 303 . 1 . 1 82 82 ILE CB C 13 36.708 0.17923 . 1 . . . . . 82 I CB . 50959 1 304 . 1 . 1 82 82 ILE N N 15 120.336 0.12077 . 1 . . . . . 82 I N . 50959 1 305 . 1 . 1 83 83 HIS H H 1 7.411 0.02574 . 1 . . . . . 83 H HN . 50959 1 306 . 1 . 1 83 83 HIS N N 15 128.193 0.10450 . 1 . . . . . 83 H N . 50959 1 307 . 1 . 1 106 106 VAL H H 1 9.007 0.02657 . 1 . . . . . 106 V HN . 50959 1 308 . 1 . 1 106 106 VAL HA H 1 4.677 0.02782 . 1 . . . . . 106 V HA . 50959 1 309 . 1 . 1 106 106 VAL HG11 H 1 0.962 0.13189 . 1 . . . . . 106 V QG1 . 50959 1 310 . 1 . 1 106 106 VAL HG12 H 1 0.962 0.13189 . 1 . . . . . 106 V QG1 . 50959 1 311 . 1 . 1 106 106 VAL HG13 H 1 0.962 0.13189 . 1 . . . . . 106 V QG1 . 50959 1 312 . 1 . 1 106 106 VAL C C 13 173.627 0.06592 . 1 . . . . . 106 V C . 50959 1 313 . 1 . 1 106 106 VAL CA C 13 61.232 0.08567 . 1 . . . . . 106 V CA . 50959 1 314 . 1 . 1 106 106 VAL CB C 13 31.771 0.10184 . 1 . . . . . 106 V CB . 50959 1 315 . 1 . 1 106 106 VAL CG1 C 13 22.387 0.01506 . 1 . . . . . 106 V CG1 . 50959 1 316 . 1 . 1 106 106 VAL N N 15 114.537 0 . 1 . . . . . 106 V N . 50959 1 317 . 1 . 1 107 107 PHE H H 1 9.074 0.02894 . 1 . . . . . 107 F HN . 50959 1 318 . 1 . 1 107 107 PHE HA H 1 5.926 0.02659 . 1 . . . . . 107 F HA . 50959 1 319 . 1 . 1 107 107 PHE C C 13 172.659 0.06005 . 1 . . . . . 107 F C . 50959 1 320 . 1 . 1 107 107 PHE CA C 13 54.231 0.03044 . 1 . . . . . 107 F CA . 50959 1 321 . 1 . 1 107 107 PHE CB C 13 42.834 0.09075 . 1 . . . . . 107 F CB . 50959 1 322 . 1 . 1 107 107 PHE N N 15 128.070 0.14670 . 1 . . . . . 107 F N . 50959 1 323 . 1 . 1 108 108 ILE H H 1 9.281 0.02414 . 1 . . . . . 108 I HN . 50959 1 324 . 1 . 1 108 108 ILE HA H 1 4.675 0.01906 . 1 . . . . . 108 I HA . 50959 1 325 . 1 . 1 108 108 ILE C C 13 173.203 0.08662 . 1 . . . . . 108 I C . 50959 1 326 . 1 . 1 108 108 ILE CA C 13 59.640 0.04021 . 1 . . . . . 108 I CA . 50959 1 327 . 1 . 1 108 108 ILE CB C 13 43.140 0.14489 . 1 . . . . . 108 I CB . 50959 1 328 . 1 . 1 108 108 ILE CG2 C 13 18.405 0 . 1 . . . . . 108 I CG2 . 50959 1 329 . 1 . 1 108 108 ILE N N 15 128.262 0.25508 . 1 . . . . . 108 I N . 50959 1 330 . 1 . 1 109 109 VAL H H 1 8.235 0.01353 . 1 . . . . . 109 V HN . 50959 1 331 . 1 . 1 109 109 VAL HA H 1 4.218 0.01357 . 1 . . . . . 109 V HA . 50959 1 332 . 1 . 1 109 109 VAL C C 13 174.216 0.06605 . 1 . . . . . 109 V C . 50959 1 333 . 1 . 1 109 109 VAL CA C 13 62.046 0.07710 . 1 . . . . . 109 V CA . 50959 1 334 . 1 . 1 109 109 VAL CB C 13 33.831 0.17285 . 1 . . . . . 109 V CB . 50959 1 335 . 1 . 1 109 109 VAL CG1 C 13 21.596 0.08343 . 1 . . . . . 109 V CG1 . 50959 1 336 . 1 . 1 109 109 VAL N N 15 126.148 0.16310 . 1 . . . . . 109 V N . 50959 1 337 . 1 . 1 110 110 LEU H H 1 8.659 0.04662 . 1 . . . . . 110 L HN . 50959 1 338 . 1 . 1 110 110 LEU HA H 1 4.614 0.01242 . 1 . . . . . 110 L HA . 50959 1 339 . 1 . 1 110 110 LEU C C 13 175.033 0.02417 . 1 . . . . . 110 L C . 50959 1 340 . 1 . 1 110 110 LEU CA C 13 52.537 0.06803 . 1 . . . . . 110 L CA . 50959 1 341 . 1 . 1 110 110 LEU CB C 13 46.460 0.16692 . 1 . . . . . 110 L CB . 50959 1 342 . 1 . 1 110 110 LEU CG C 13 26.749 0 . 1 . . . . . 110 L CG . 50959 1 343 . 1 . 1 110 110 LEU N N 15 122.106 0.16406 . 1 . . . . . 110 L N . 50959 1 344 . 1 . 1 127 127 VAL C C 13 173.698 0 . 1 . . . . . 127 V C . 50959 1 345 . 1 . 1 128 128 SER H H 1 8.526 0.02552 . 1 . . . . . 128 S HN . 50959 1 346 . 1 . 1 128 128 SER HA H 1 5.655 0.02327 . 1 . . . . . 128 S HA . 50959 1 347 . 1 . 1 128 128 SER C C 13 173.537 0.10153 . 1 . . . . . 128 S C . 50959 1 348 . 1 . 1 128 128 SER CA C 13 57.751 0.13313 . 1 . . . . . 128 S CA . 50959 1 349 . 1 . 1 128 128 SER CB C 13 66.193 0.13338 . 1 . . . . . 128 S CB . 50959 1 350 . 1 . 1 128 128 SER N N 15 121.294 0.17181 . 1 . . . . . 128 S N . 50959 1 351 . 1 . 1 129 129 LEU H H 1 9.770 0.03273 . 1 . . . . . 129 L HN . 50959 1 352 . 1 . 1 129 129 LEU HA H 1 5.743 0.02018 . 1 . . . . . 129 L HA . 50959 1 353 . 1 . 1 129 129 LEU C C 13 175.586 0.02922 . 1 . . . . . 129 L C . 50959 1 354 . 1 . 1 129 129 LEU CA C 13 53.606 0.09149 . 1 . . . . . 129 L CA . 50959 1 355 . 1 . 1 129 129 LEU CB C 13 46.158 0.07632 . 1 . . . . . 129 L CB . 50959 1 356 . 1 . 1 129 129 LEU CG C 13 26.687 0 . 1 . . . . . 129 L CG . 50959 1 357 . 1 . 1 129 129 LEU N N 15 123.019 0.17034 . 1 . . . . . 129 L N . 50959 1 358 . 1 . 1 130 130 ILE H H 1 9.463 0.03072 . 1 . . . . . 130 I HN . 50959 1 359 . 1 . 1 130 130 ILE HA H 1 5.534 0.02509 . 1 . . . . . 130 I HA . 50959 1 360 . 1 . 1 130 130 ILE HB H 1 1.312 0 . 1 . . . . . 130 I HB . 50959 1 361 . 1 . 1 130 130 ILE C C 13 175.128 0.02183 . 1 . . . . . 130 I C . 50959 1 362 . 1 . 1 130 130 ILE CA C 13 59.048 0.08713 . 1 . . . . . 130 I CA . 50959 1 363 . 1 . 1 130 130 ILE CB C 13 41.755 0.14587 . 1 . . . . . 130 I CB . 50959 1 364 . 1 . 1 130 130 ILE CG2 C 13 17.541 0 . 1 . . . . . 130 I CG2 . 50959 1 365 . 1 . 1 130 130 ILE N N 15 120.741 0.17521 . 1 . . . . . 130 I N . 50959 1 366 . 1 . 1 131 131 LEU H H 1 8.755 0.03104 . 1 . . . . . 131 L HN . 50959 1 367 . 1 . 1 131 131 LEU HA H 1 5.363 0.02202 . 1 . . . . . 131 L HA . 50959 1 368 . 1 . 1 131 131 LEU C C 13 175.448 0 . 1 . . . . . 131 L C . 50959 1 369 . 1 . 1 131 131 LEU CA C 13 53.499 0.04849 . 1 . . . . . 131 L CA . 50959 1 370 . 1 . 1 131 131 LEU CB C 13 45.301 0.15431 . 1 . . . . . 131 L CB . 50959 1 371 . 1 . 1 131 131 LEU N N 15 128.852 0.17449 . 1 . . . . . 131 L N . 50959 1 372 . 1 . 1 135 135 CYS HA H 1 4.051 0 . 1 . . . . . 135 C HA . 50959 1 373 . 1 . 1 135 135 CYS C C 13 174.067 0.12134 . 1 . . . . . 135 C C . 50959 1 374 . 1 . 1 135 135 CYS CA C 13 57.356 0.06710 . 1 . . . . . 135 C CA . 50959 1 375 . 1 . 1 136 136 VAL H H 1 8.674 0.02660 . 1 . . . . . 136 V HN . 50959 1 376 . 1 . 1 136 136 VAL HA H 1 4.863 0.04155 . 1 . . . . . 136 V HA . 50959 1 377 . 1 . 1 136 136 VAL C C 13 175.441 0.05633 . 1 . . . . . 136 V C . 50959 1 378 . 1 . 1 136 136 VAL CA C 13 62.211 0.06955 . 1 . . . . . 136 V CA . 50959 1 379 . 1 . 1 136 136 VAL CB C 13 33.447 0.09716 . 1 . . . . . 136 V CB . 50959 1 380 . 1 . 1 136 136 VAL CG1 C 13 21.775 0 . 1 . . . . . 136 V CG1 . 50959 1 381 . 1 . 1 136 136 VAL N N 15 119.353 0.09012 . 1 . . . . . 136 V N . 50959 1 382 . 1 . 1 137 137 LEU H H 1 9.369 0.03820 . 1 . . . . . 137 L HN . 50959 1 383 . 1 . 1 137 137 LEU HA H 1 4.621 0.02249 . 1 . . . . . 137 L HA . 50959 1 384 . 1 . 1 137 137 LEU C C 13 173.772 0.03782 . 1 . . . . . 137 L C . 50959 1 385 . 1 . 1 137 137 LEU CA C 13 53.247 0.08423 . 1 . . . . . 137 L CA . 50959 1 386 . 1 . 1 137 137 LEU CB C 13 43.549 0.09275 . 1 . . . . . 137 L CB . 50959 1 387 . 1 . 1 137 137 LEU CG C 13 27.571 0 . 1 . . . . . 137 L CG . 50959 1 388 . 1 . 1 137 137 LEU N N 15 127.145 0.09482 . 1 . . . . . 137 L N . 50959 1 389 . 1 . 1 138 138 MET H H 1 9.192 0.01387 . 1 . . . . . 138 M HN . 50959 1 390 . 1 . 1 138 138 MET HA H 1 5.311 0.02682 . 1 . . . . . 138 M HA . 50959 1 391 . 1 . 1 138 138 MET HB2 H 1 2.071 0 . 1 . . . . . 138 M HB2 . 50959 1 392 . 1 . 1 138 138 MET C C 13 172.250 0.01852 . 1 . . . . . 138 M C . 50959 1 393 . 1 . 1 138 138 MET CA C 13 52.996 0.06374 . 1 . . . . . 138 M CA . 50959 1 394 . 1 . 1 138 138 MET CB C 13 37.750 0.14214 . 1 . . . . . 138 M CB . 50959 1 395 . 1 . 1 138 138 MET CG C 13 32.446 0.10781 . 1 . . . . . 138 M CG . 50959 1 396 . 1 . 1 138 138 MET N N 15 125.013 0.12073 . 1 . . . . . 138 M N . 50959 1 397 . 1 . 1 139 139 PHE H H 1 9.156 0.02922 . 1 . . . . . 139 F HN . 50959 1 398 . 1 . 1 139 139 PHE HA H 1 5.390 0.02242 . 1 . . . . . 139 F HA . 50959 1 399 . 1 . 1 139 139 PHE C C 13 177.007 0 . 1 . . . . . 139 F C . 50959 1 400 . 1 . 1 139 139 PHE CA C 13 55.662 0.09413 . 1 . . . . . 139 F CA . 50959 1 401 . 1 . 1 139 139 PHE CB C 13 41.041 0.06477 . 1 . . . . . 139 F CB . 50959 1 402 . 1 . 1 139 139 PHE N N 15 123.452 0.10142 . 1 . . . . . 139 F N . 50959 1 403 . 1 . 1 142 142 LYS C C 13 176.145 0.06163 . 1 . . . . . 142 K C . 50959 1 404 . 1 . 1 143 143 ILE H H 1 8.780 0.04764 . 1 . . . . . 143 I HN . 50959 1 405 . 1 . 1 143 143 ILE HA H 1 3.478 0.01706 . 1 . . . . . 143 I HA . 50959 1 406 . 1 . 1 143 143 ILE C C 13 176.242 0.02595 . 1 . . . . . 143 I C . 50959 1 407 . 1 . 1 143 143 ILE CA C 13 63.121 0.03974 . 1 . . . . . 143 I CA . 50959 1 408 . 1 . 1 143 143 ILE CB C 13 37.649 0.25824 . 1 . . . . . 143 I CB . 50959 1 409 . 1 . 1 143 143 ILE N N 15 123.640 0.17315 . 1 . . . . . 143 I N . 50959 1 410 . 1 . 1 144 144 GLY H H 1 8.306 0.02839 . 1 . . . . . 144 G HN . 50959 1 411 . 1 . 1 144 144 GLY HA2 H 1 4.280 0.00341 . 1 . . . . . 144 G HA1 . 50959 1 412 . 1 . 1 144 144 GLY C C 13 172.997 0.03178 . 1 . . . . . 144 G C . 50959 1 413 . 1 . 1 144 144 GLY CA C 13 44.738 0.05877 . 1 . . . . . 144 G CA . 50959 1 414 . 1 . 1 144 144 GLY N N 15 119.070 0.21088 . 1 . . . . . 144 G N . 50959 1 415 . 1 . 1 145 145 ASP H H 1 8.330 0.01419 . 1 . . . . . 145 D HN . 50959 1 416 . 1 . 1 145 145 ASP HA H 1 4.603 0.02508 . 1 . . . . . 145 D HA . 50959 1 417 . 1 . 1 145 145 ASP C C 13 175.950 0 . 1 . . . . . 145 D C . 50959 1 418 . 1 . 1 145 145 ASP CA C 13 53.488 0.04349 . 1 . . . . . 145 D CA . 50959 1 419 . 1 . 1 145 145 ASP CB C 13 42.846 0.21801 . 1 . . . . . 145 D CB . 50959 1 420 . 1 . 1 145 145 ASP N N 15 122.973 0.20247 . 1 . . . . . 145 D N . 50959 1 421 . 1 . 1 149 149 PRO HA H 1 4.268 0.00355 . 1 . . . . . 149 P HA . 50959 1 422 . 1 . 1 149 149 PRO C C 13 179.395 0.03477 . 1 . . . . . 149 P C . 50959 1 423 . 1 . 1 149 149 PRO CA C 13 66.357 0.06790 . 1 . . . . . 149 P CA . 50959 1 424 . 1 . 1 149 149 PRO CB C 13 32.153 0.19104 . 1 . . . . . 149 P CB . 50959 1 425 . 1 . 1 150 150 VAL H H 1 7.112 0.04720 . 1 . . . . . 150 V HN . 50959 1 426 . 1 . 1 150 150 VAL HA H 1 3.291 0.02303 . 1 . . . . . 150 V HA . 50959 1 427 . 1 . 1 150 150 VAL C C 13 177.092 0.00240 . 1 . . . . . 150 V C . 50959 1 428 . 1 . 1 150 150 VAL CA C 13 66.204 0.05874 . 1 . . . . . 150 V CA . 50959 1 429 . 1 . 1 150 150 VAL CB C 13 31.375 0.18208 . 1 . . . . . 150 V CB . 50959 1 430 . 1 . 1 150 150 VAL N N 15 115.319 0.25077 . 1 . . . . . 150 V N . 50959 1 431 . 1 . 1 151 151 ARG H H 1 7.633 0.02599 . 1 . . . . . 151 R HN . 50959 1 432 . 1 . 1 151 151 ARG HA H 1 3.747 0.01762 . 1 . . . . . 151 R HA . 50959 1 433 . 1 . 1 151 151 ARG C C 13 178.611 0.03475 . 1 . . . . . 151 R C . 50959 1 434 . 1 . 1 151 151 ARG CA C 13 60.681 0.08489 . 1 . . . . . 151 R CA . 50959 1 435 . 1 . 1 151 151 ARG CB C 13 29.640 0.16578 . 1 . . . . . 151 R CB . 50959 1 436 . 1 . 1 151 151 ARG N N 15 118.016 0.20296 . 1 . . . . . 151 R N . 50959 1 437 . 1 . 1 152 152 GLU H H 1 8.358 0.03682 . 1 . . . . . 152 E HN . 50959 1 438 . 1 . 1 152 152 GLU HA H 1 3.740 0.01712 . 1 . . . . . 152 E HA . 50959 1 439 . 1 . 1 152 152 GLU C C 13 178.012 0.04313 . 1 . . . . . 152 E C . 50959 1 440 . 1 . 1 152 152 GLU CA C 13 59.275 0.16425 . 1 . . . . . 152 E CA . 50959 1 441 . 1 . 1 152 152 GLU CB C 13 29.828 0.05836 . 1 . . . . . 152 E CB . 50959 1 442 . 1 . 1 152 152 GLU N N 15 115.537 0.11592 . 1 . . . . . 152 E N . 50959 1 443 . 1 . 1 153 153 ARG H H 1 7.435 0.01762 . 1 . . . . . 153 R HN . 50959 1 444 . 1 . 1 153 153 ARG CA C 13 49.263 0 . 1 . . . . . 153 R CA . 50959 1 445 . 1 . 1 153 153 ARG CB C 13 29.729 0 . 1 . . . . . 153 R CB . 50959 1 446 . 1 . 1 153 153 ARG N N 15 118.160 0.03051 . 1 . . . . . 153 R N . 50959 1 447 . 1 . 1 164 164 LYS H H 1 7.081 0.000043 . 1 . . . . . 164 K HN . 50959 1 448 . 1 . 1 164 164 LYS HA H 1 4.613 0.01314 . 1 . . . . . 164 K HA . 50959 1 449 . 1 . 1 164 164 LYS CA C 13 52.868 0.07378 . 1 . . . . . 164 K CA . 50959 1 450 . 1 . 1 164 164 LYS CB C 13 34.735 0 . 1 . . . . . 164 K CB . 50959 1 451 . 1 . 1 164 164 LYS N N 15 119.336 0.11175 . 1 . . . . . 164 K N . 50959 1 452 . 1 . 1 165 165 ARG H H 1 8.613 0.02425 . 1 . . . . . 165 R HN . 50959 1 453 . 1 . 1 165 165 ARG HA H 1 4.553 0.01100 . 1 . . . . . 165 R HA . 50959 1 454 . 1 . 1 165 165 ARG C C 13 178.649 0.02682 . 1 . . . . . 165 R C . 50959 1 455 . 1 . 1 165 165 ARG CA C 13 56.068 0.07152 . 1 . . . . . 165 R CA . 50959 1 456 . 1 . 1 165 165 ARG CB C 13 30.280 0.12309 . 1 . . . . . 165 R CB . 50959 1 457 . 1 . 1 165 165 ARG N N 15 118.180 0.08147 . 1 . . . . . 165 R N . 50959 1 458 . 1 . 1 166 166 ALA H H 1 9.143 0.01759 . 1 . . . . . 166 A HN . 50959 1 459 . 1 . 1 166 166 ALA HA H 1 4.005 0.01656 . 1 . . . . . 166 A HA . 50959 1 460 . 1 . 1 166 166 ALA C C 13 177.285 0.03242 . 1 . . . . . 166 A C . 50959 1 461 . 1 . 1 166 166 ALA CA C 13 55.320 0.08309 . 1 . . . . . 166 A CA . 50959 1 462 . 1 . 1 166 166 ALA CB C 13 17.696 0.10612 . 1 . . . . . 166 A CB . 50959 1 463 . 1 . 1 166 166 ALA N N 15 123.159 0.18300 . 1 . . . . . 166 A N . 50959 1 464 . 1 . 1 167 167 ASP H H 1 9.148 0.03200 . 1 . . . . . 167 D HN . 50959 1 465 . 1 . 1 167 167 ASP HA H 1 4.194 0.00954 . 1 . . . . . 167 D HA . 50959 1 466 . 1 . 1 167 167 ASP C C 13 177.463 0.06051 . 1 . . . . . 167 D C . 50959 1 467 . 1 . 1 167 167 ASP CA C 13 56.947 0.05635 . 1 . . . . . 167 D CA . 50959 1 468 . 1 . 1 167 167 ASP CB C 13 40.385 0.14091 . 1 . . . . . 167 D CB . 50959 1 469 . 1 . 1 167 167 ASP N N 15 117.016 0.11900 . 1 . . . . . 167 D N . 50959 1 470 . 1 . 1 168 168 TYR H H 1 7.571 0.01795 . 1 . . . . . 168 Y HN . 50959 1 471 . 1 . 1 168 168 TYR HA H 1 3.957 0.02013 . 1 . . . . . 168 Y HA . 50959 1 472 . 1 . 1 168 168 TYR C C 13 178.468 0.04203 . 1 . . . . . 168 Y C . 50959 1 473 . 1 . 1 168 168 TYR CA C 13 61.217 0.03656 . 1 . . . . . 168 Y CA . 50959 1 474 . 1 . 1 168 168 TYR CB C 13 39.457 0.16997 . 1 . . . . . 168 Y CB . 50959 1 475 . 1 . 1 168 168 TYR N N 15 123.973 0.11846 . 1 . . . . . 168 Y N . 50959 1 476 . 1 . 1 169 169 LEU H H 1 7.317 0.03446 . 1 . . . . . 169 L HN . 50959 1 477 . 1 . 1 169 169 LEU HA H 1 3.742 0.00561 . 1 . . . . . 169 L HA . 50959 1 478 . 1 . 1 169 169 LEU C C 13 177.212 0.05648 . 1 . . . . . 169 L C . 50959 1 479 . 1 . 1 169 169 LEU CA C 13 58.487 0.10620 . 1 . . . . . 169 L CA . 50959 1 480 . 1 . 1 169 169 LEU CB C 13 38.577 0.09315 . 1 . . . . . 169 L CB . 50959 1 481 . 1 . 1 169 169 LEU N N 15 125.630 0.18922 . 1 . . . . . 169 L N . 50959 1 482 . 1 . 1 170 170 LEU H H 1 8.054 0.01275 . 1 . . . . . 170 L HN . 50959 1 483 . 1 . 1 170 170 LEU C C 13 177.951 0.05236 . 1 . . . . . 170 L C . 50959 1 484 . 1 . 1 170 170 LEU CA C 13 58.755 0.06329 . 1 . . . . . 170 L CA . 50959 1 485 . 1 . 1 170 170 LEU CB C 13 40.960 0.04500 . 1 . . . . . 170 L CB . 50959 1 486 . 1 . 1 170 170 LEU N N 15 118.561 0.10128 . 1 . . . . . 170 L N . 50959 1 487 . 1 . 1 171 171 TYR H H 1 7.710 0.03691 . 1 . . . . . 171 Y HN . 50959 1 488 . 1 . 1 171 171 TYR CA C 13 57.957 0 . 1 . . . . . 171 Y CA . 50959 1 489 . 1 . 1 171 171 TYR N N 15 120.922 0.05747 . 1 . . . . . 171 Y N . 50959 1 490 . 1 . 1 175 175 ASP H H 1 8.593 0 . 1 . . . . . 175 D HN . 50959 1 491 . 1 . 1 175 175 ASP HA H 1 4.320 0.02123 . 1 . . . . . 175 D HA . 50959 1 492 . 1 . 1 175 175 ASP C C 13 179.967 0 . 1 . . . . . 175 D C . 50959 1 493 . 1 . 1 175 175 ASP CA C 13 57.164 0.09658 . 1 . . . . . 175 D CA . 50959 1 494 . 1 . 1 175 175 ASP CB C 13 40.342 0 . 1 . . . . . 175 D CB . 50959 1 495 . 1 . 1 175 175 ASP N N 15 118.175 0.04612 . 1 . . . . . 175 D N . 50959 1 496 . 1 . 1 176 176 ALA H H 1 7.412 0.04569 . 1 . . . . . 176 A HN . 50959 1 497 . 1 . 1 176 176 ALA HA H 1 4.063 0.02554 . 1 . . . . . 176 A HA . 50959 1 498 . 1 . 1 176 176 ALA C C 13 180.112 0.02471 . 1 . . . . . 176 A C . 50959 1 499 . 1 . 1 176 176 ALA CA C 13 54.947 0.03888 . 1 . . . . . 176 A CA . 50959 1 500 . 1 . 1 176 176 ALA CB C 13 17.589 0.01684 . 1 . . . . . 176 A CB . 50959 1 501 . 1 . 1 176 176 ALA N N 15 119.552 0.17443 . 1 . . . . . 176 A N . 50959 1 502 . 1 . 1 177 177 LEU N N 15 120.336 0 . 1 . . . . . 177 L N . 50959 1 503 . 1 . 1 243 243 ILE H H 1 7.782 0.01243 . 1 . . . . . 243 I HN . 50959 1 504 . 1 . 1 243 243 ILE HA H 1 4.244 0.01440 . 1 . . . . . 243 I HA . 50959 1 505 . 1 . 1 243 243 ILE C C 13 175.611 0.06262 . 1 . . . . . 243 I C . 50959 1 506 . 1 . 1 243 243 ILE CA C 13 59.828 0.16722 . 1 . . . . . 243 I CA . 50959 1 507 . 1 . 1 243 243 ILE CB C 13 38.665 0 . 1 . . . . . 243 I CB . 50959 1 508 . 1 . 1 243 243 ILE N N 15 119.455 0.24619 . 1 . . . . . 243 I N . 50959 1 509 . 1 . 1 244 244 GLU H H 1 8.752 0.01445 . 1 . . . . . 244 E HN . 50959 1 510 . 1 . 1 244 244 GLU HA H 1 4.185 0.01131 . 1 . . . . . 244 E HA . 50959 1 511 . 1 . 1 244 244 GLU C C 13 178.931 0.08502 . 1 . . . . . 244 E C . 50959 1 512 . 1 . 1 244 244 GLU CA C 13 56.225 0.06074 . 1 . . . . . 244 E CA . 50959 1 513 . 1 . 1 244 244 GLU CB C 13 29.649 0.05118 . 1 . . . . . 244 E CB . 50959 1 514 . 1 . 1 244 244 GLU CG C 13 36.301 0 . 1 . . . . . 244 E CG . 50959 1 515 . 1 . 1 244 244 GLU N N 15 125.817 0.21504 . 1 . . . . . 244 E N . 50959 1 516 . 1 . 1 245 245 LYS H H 1 8.664 0.02187 . 1 . . . . . 245 K HN . 50959 1 517 . 1 . 1 245 245 LYS HA H 1 3.818 0 . 1 . . . . . 245 K HA . 50959 1 518 . 1 . 1 245 245 LYS C C 13 180.549 0 . 1 . . . . . 245 K C . 50959 1 519 . 1 . 1 245 245 LYS CA C 13 60.342 0.27358 . 1 . . . . . 245 K CA . 50959 1 520 . 1 . 1 245 245 LYS N N 15 122.367 0.08791 . 1 . . . . . 245 K N . 50959 1 521 . 1 . 1 246 246 GLU H H 1 8.709 0.03433 . 1 . . . . . 246 E HN . 50959 1 522 . 1 . 1 246 246 GLU HA H 1 4.192 0.01625 . 1 . . . . . 246 E HA . 50959 1 523 . 1 . 1 246 246 GLU C C 13 177.053 0.01315 . 1 . . . . . 246 E C . 50959 1 524 . 1 . 1 246 246 GLU CA C 13 58.751 0.04290 . 1 . . . . . 246 E CA . 50959 1 525 . 1 . 1 246 246 GLU N N 15 115.819 0.20461 . 1 . . . . . 246 E N . 50959 1 526 . 1 . 1 247 247 THR H H 1 8.133 0.02284 . 1 . . . . . 247 T HN . 50959 1 527 . 1 . 1 247 247 THR HA H 1 4.389 0.00843 . 1 . . . . . 247 T HA . 50959 1 528 . 1 . 1 247 247 THR C C 13 174.926 0 . 1 . . . . . 247 T C . 50959 1 529 . 1 . 1 247 247 THR CA C 13 62.821 0.04304 . 1 . . . . . 247 T CA . 50959 1 530 . 1 . 1 247 247 THR CB C 13 68.017 0.15237 . 1 . . . . . 247 T CB . 50959 1 531 . 1 . 1 248 248 VAL HA H 1 3.882 0.000 . 1 . . . . . 248 V HA . 50959 1 532 . 1 . 1 248 248 VAL C C 13 174.504 0 . 1 . . . . . 248 V C . 50959 1 533 . 1 . 1 248 248 VAL CB C 13 29.861 0.000 . 1 . . . . . 248 V CB . 50959 1 534 . 1 . 1 261 261 ILE H H 1 8.399 0.000 . 1 . . . . . 261 I HN . 50959 1 535 . 1 . 1 261 261 ILE C C 13 177.257 0.000 . 1 . . . . . 261 I C . 50959 1 536 . 1 . 1 261 261 ILE CA C 13 64.947 0.000 . 1 . . . . . 261 I CA . 50959 1 537 . 1 . 1 261 261 ILE CB C 13 37.202 0.000 . 1 . . . . . 261 I CB . 50959 1 538 . 1 . 1 261 261 ILE N N 15 121.365 0.000 . 1 . . . . . 261 I N . 50959 1 539 . 1 . 1 262 262 ALA H H 1 8.268 0.000 . 1 . . . . . 262 A HN . 50959 1 540 . 1 . 1 262 262 ALA C C 13 179.111 0.000 . 1 . . . . . 262 A C . 50959 1 541 . 1 . 1 262 262 ALA CA C 13 55.239 0.000 . 1 . . . . . 262 A CA . 50959 1 542 . 1 . 1 262 262 ALA CB C 13 16.442 0.000 . 1 . . . . . 262 A CB . 50959 1 543 . 1 . 1 262 262 ALA N N 15 123.210 0.000 . 1 . . . . . 262 A N . 50959 1 544 . 1 . 1 263 263 ASP H H 1 8.788 0.000 . 1 . . . . . 263 D HN . 50959 1 545 . 1 . 1 263 263 ASP C C 13 180.097 0.000 . 1 . . . . . 263 D C . 50959 1 546 . 1 . 1 263 263 ASP CA C 13 56.812 0.000 . 1 . . . . . 263 D CA . 50959 1 547 . 1 . 1 263 263 ASP CB C 13 39.712 0.000 . 1 . . . . . 263 D CB . 50959 1 548 . 1 . 1 263 263 ASP N N 15 117.880 0.000 . 1 . . . . . 263 D N . 50959 1 549 . 1 . 1 264 264 THR H H 1 8.074 0.000 . 1 . . . . . 264 T HN . 50959 1 550 . 1 . 1 264 264 THR CA C 13 56.762 0.000 . 1 . . . . . 264 T CA . 50959 1 551 . 1 . 1 264 264 THR N N 15 118.176 0.000 . 1 . . . . . 264 T N . 50959 1 552 . 1 . 1 265 265 VAL H H 1 8.249 0.000 . 1 . . . . . 265 V HN . 50959 1 553 . 1 . 1 265 265 VAL C C 13 177.390 0.000 . 1 . . . . . 265 V C . 50959 1 554 . 1 . 1 265 265 VAL CA C 13 65.921 0.000 . 1 . . . . . 265 V CA . 50959 1 555 . 1 . 1 265 265 VAL CB C 13 30.399 0.000 . 1 . . . . . 265 V CB . 50959 1 556 . 1 . 1 265 265 VAL N N 15 121.051 0.000 . 1 . . . . . 265 V N . 50959 1 557 . 1 . 1 266 266 GLU H H 1 7.790 0.000 . 1 . . . . . 266 E HN . 50959 1 558 . 1 . 1 266 266 GLU C C 13 179.689 0.000 . 1 . . . . . 266 E C . 50959 1 559 . 1 . 1 266 266 GLU CA C 13 58.785 0.000 . 1 . . . . . 266 E CA . 50959 1 560 . 1 . 1 266 266 GLU CB C 13 28.090 0.000 . 1 . . . . . 266 E CB . 50959 1 561 . 1 . 1 266 266 GLU N N 15 121.662 0.000 . 1 . . . . . 266 E N . 50959 1 562 . 1 . 1 267 267 THR H H 1 7.843 0.000 . 1 . . . . . 267 T HN . 50959 1 563 . 1 . 1 267 267 THR CA C 13 66.036 0.000 . 1 . . . . . 267 T CA . 50959 1 564 . 1 . 1 267 267 THR N N 15 114.755 0.000 . 1 . . . . . 267 T N . 50959 1 565 . 1 . 1 298 298 ALA H H 1 8.882 0.03000 . 1 . . . . . 298 A HN . 50959 1 566 . 1 . 1 298 298 ALA HA H 1 4.254 0.02354 . 1 . . . . . 298 A HA . 50959 1 567 . 1 . 1 298 298 ALA HB1 H 1 2.129 0.15497 . 1 . . . . . 298 A HB# . 50959 1 568 . 1 . 1 298 298 ALA HB2 H 1 2.129 0.15497 . 1 . . . . . 298 A HB# . 50959 1 569 . 1 . 1 298 298 ALA HB3 H 1 2.129 0.15497 . 1 . . . . . 298 A HB# . 50959 1 570 . 1 . 1 298 298 ALA C C 13 179.577 0 . 1 . . . . . 298 A C . 50959 1 571 . 1 . 1 298 298 ALA CA C 13 55.751 0.08988 . 1 . . . . . 298 A CA . 50959 1 572 . 1 . 1 298 298 ALA CB C 13 18.635 0.17263 . 1 . . . . . 298 A CB . 50959 1 573 . 1 . 1 298 298 ALA N N 15 121.371 0 . 1 . . . . . 298 A N . 50959 1 574 . 1 . 1 305 305 THR H H 1 8.296 0.02414 . 1 . . . . . 305 T HN . 50959 1 575 . 1 . 1 305 305 THR HA H 1 4.074 0.01354 . 1 . . . . . 305 T HA . 50959 1 576 . 1 . 1 305 305 THR C C 13 176.751 0.08419 . 1 . . . . . 305 T C . 50959 1 577 . 1 . 1 305 305 THR CA C 13 67.776 0.05612 . 1 . . . . . 305 T CA . 50959 1 578 . 1 . 1 305 305 THR CB C 13 68.750 0.13087 . 1 . . . . . 305 T CB . 50959 1 579 . 1 . 1 305 305 THR N N 15 116.249 0.12560 . 1 . . . . . 305 T N . 50959 1 580 . 1 . 1 306 306 PHE H H 1 7.788 0.02682 . 1 . . . . . 306 F HN . 50959 1 581 . 1 . 1 306 306 PHE HA H 1 4.449 0.02002 . 1 . . . . . 306 F HA . 50959 1 582 . 1 . 1 306 306 PHE C C 13 175.355 0.01844 . 1 . . . . . 306 F C . 50959 1 583 . 1 . 1 306 306 PHE CA C 13 60.931 0.05296 . 1 . . . . . 306 F CA . 50959 1 584 . 1 . 1 306 306 PHE CB C 13 39.568 0 . 1 . . . . . 306 F CB . 50959 1 585 . 1 . 1 306 306 PHE N N 15 124.167 0.10520 . 1 . . . . . 306 F N . 50959 1 586 . 1 . 1 307 307 ILE H H 1 7.828 0.03588 . 1 . . . . . 307 I HN . 50959 1 587 . 1 . 1 307 307 ILE HA H 1 3.057 0.01217 . 1 . . . . . 307 I HA . 50959 1 588 . 1 . 1 307 307 ILE C C 13 177.065 0.04713 . 1 . . . . . 307 I C . 50959 1 589 . 1 . 1 307 307 ILE CA C 13 65.969 0.12779 . 1 . . . . . 307 I CA . 50959 1 590 . 1 . 1 307 307 ILE CB C 13 37.739 0.09365 . 1 . . . . . 307 I CB . 50959 1 591 . 1 . 1 307 307 ILE N N 15 119.575 0.12570 . 1 . . . . . 307 I N . 50959 1 592 . 1 . 1 308 308 ALA H H 1 7.787 0.02723 . 1 . . . . . 308 A HN . 50959 1 593 . 1 . 1 308 308 ALA HA H 1 4.334 0.02231 . 1 . . . . . 308 A HA . 50959 1 594 . 1 . 1 308 308 ALA C C 13 181.074 0.05691 . 1 . . . . . 308 A C . 50959 1 595 . 1 . 1 308 308 ALA CA C 13 54.859 0.02418 . 1 . . . . . 308 A CA . 50959 1 596 . 1 . 1 308 308 ALA CB C 13 16.020 0.16492 . 1 . . . . . 308 A CB . 50959 1 597 . 1 . 1 308 308 ALA N N 15 118.550 0.16784 . 1 . . . . . 308 A N . 50959 1 598 . 1 . 1 309 309 GLY H H 1 8.248 0.06045 . 1 . . . . . 309 G HN . 50959 1 599 . 1 . 1 309 309 GLY HA2 H 1 3.610 0.01186 . 1 . . . . . 309 G HA1 . 50959 1 600 . 1 . 1 309 309 GLY HA3 H 1 3.511 0.01661 . 1 . . . . . 309 G HA2 . 50959 1 601 . 1 . 1 309 309 GLY C C 13 177.518 0.06615 . 1 . . . . . 309 G C . 50959 1 602 . 1 . 1 309 309 GLY CA C 13 47.315 0.17603 . 1 . . . . . 309 G CA . 50959 1 603 . 1 . 1 309 309 GLY N N 15 108.485 0.18791 . 1 . . . . . 309 G N . 50959 1 604 . 1 . 1 310 310 ILE H H 1 8.108 0.02464 . 1 . . . . . 310 I HN . 50959 1 605 . 1 . 1 310 310 ILE HA H 1 3.405 0.03029 . 1 . . . . . 310 I HA . 50959 1 606 . 1 . 1 310 310 ILE C C 13 177.793 0.01328 . 1 . . . . . 310 I C . 50959 1 607 . 1 . 1 310 310 ILE CA C 13 64.620 0.08953 . 1 . . . . . 310 I CA . 50959 1 608 . 1 . 1 310 310 ILE CB C 13 36.416 0.12446 . 1 . . . . . 310 I CB . 50959 1 609 . 1 . 1 310 310 ILE N N 15 126.107 0.17077 . 1 . . . . . 310 I N . 50959 1 610 . 1 . 1 311 311 TYR H H 1 6.618 0.02329 . 1 . . . . . 311 Y HN . 50959 1 611 . 1 . 1 311 311 TYR HA H 1 4.161 0.02560 . 1 . . . . . 311 Y HA . 50959 1 612 . 1 . 1 311 311 TYR C C 13 175.214 0.04499 . 1 . . . . . 311 Y C . 50959 1 613 . 1 . 1 311 311 TYR CA C 13 61.165 0.04195 . 1 . . . . . 311 Y CA . 50959 1 614 . 1 . 1 311 311 TYR CB C 13 37.632 0.00383 . 1 . . . . . 311 Y CB . 50959 1 615 . 1 . 1 311 311 TYR N N 15 113.029 0.09690 . 1 . . . . . 311 Y N . 50959 1 616 . 1 . 1 312 312 GLY H H 1 7.637 0.02254 . 1 . . . . . 312 G HN . 50959 1 617 . 1 . 1 312 312 GLY HA2 H 1 4.387 0.02998 . 1 . . . . . 312 G HA1 . 50959 1 618 . 1 . 1 312 312 GLY C C 13 174.486 0.01761 . 1 . . . . . 312 G C . 50959 1 619 . 1 . 1 312 312 GLY CA C 13 44.505 0.03302 . 1 . . . . . 312 G CA . 50959 1 620 . 1 . 1 312 312 GLY N N 15 107.457 0.22861 . 1 . . . . . 312 G N . 50959 1 621 . 1 . 1 313 313 MET H H 1 7.345 0.01428 . 1 . . . . . 313 M HN . 50959 1 622 . 1 . 1 313 313 MET HA H 1 3.852 0.02595 . 1 . . . . . 313 M HA . 50959 1 623 . 1 . 1 313 313 MET C C 13 176.767 0.06547 . 1 . . . . . 313 M C . 50959 1 624 . 1 . 1 313 313 MET CA C 13 57.857 0.11293 . 1 . . . . . 313 M CA . 50959 1 625 . 1 . 1 313 313 MET CB C 13 34.270 0.16947 . 1 . . . . . 313 M CB . 50959 1 626 . 1 . 1 313 313 MET N N 15 119.563 0.14410 . 1 . . . . . 313 M N . 50959 1 627 . 1 . 1 314 314 ASN H H 1 8.023 0.01016 . 1 . . . . . 314 N HN . 50959 1 628 . 1 . 1 314 314 ASN HA H 1 4.863 0.02742 . 1 . . . . . 314 N HA . 50959 1 629 . 1 . 1 314 314 ASN C C 13 174.996 0.04734 . 1 . . . . . 314 N C . 50959 1 630 . 1 . 1 314 314 ASN CA C 13 53.377 0.05954 . 1 . . . . . 314 N CA . 50959 1 631 . 1 . 1 314 314 ASN CB C 13 39.725 0.08941 . 1 . . . . . 314 N CB . 50959 1 632 . 1 . 1 314 314 ASN N N 15 114.211 0.08257 . 1 . . . . . 314 N N . 50959 1 633 . 1 . 1 315 315 PHE H H 1 6.554 0.03510 . 1 . . . . . 315 F HN . 50959 1 634 . 1 . 1 315 315 PHE HA H 1 4.643 0.02220 . 1 . . . . . 315 F HA . 50959 1 635 . 1 . 1 315 315 PHE C C 13 175.479 0.04226 . 1 . . . . . 315 F C . 50959 1 636 . 1 . 1 315 315 PHE CA C 13 61.192 0.10454 . 1 . . . . . 315 F CA . 50959 1 637 . 1 . 1 315 315 PHE CB C 13 35.229 0 . 1 . . . . . 315 F CB . 50959 1 638 . 1 . 1 315 315 PHE N N 15 117.577 0.12566 . 1 . . . . . 315 F N . 50959 1 639 . 1 . 1 316 316 GLU H H 1 6.785 0.02225 . 1 . . . . . 316 E HN . 50959 1 640 . 1 . 1 316 316 GLU HA H 1 3.912 0.03975 . 1 . . . . . 316 E HA . 50959 1 641 . 1 . 1 316 316 GLU C C 13 174.422 0.03792 . 1 . . . . . 316 E C . 50959 1 642 . 1 . 1 316 316 GLU CA C 13 58.529 0.04931 . 1 . . . . . 316 E CA . 50959 1 643 . 1 . 1 316 316 GLU N N 15 119.538 0.15863 . 1 . . . . . 316 E N . 50959 1 644 . 1 . 1 328 328 PRO HA H 1 4.213 0.00194 . 1 . . . . . 328 P HA . 50959 1 645 . 1 . 1 328 328 PRO C C 13 179.603 0 . 1 . . . . . 328 P C . 50959 1 646 . 1 . 1 328 328 PRO CA C 13 65.384 0.02045 . 1 . . . . . 328 P CA . 50959 1 647 . 1 . 1 328 328 PRO CB C 13 31.003 0 . 1 . . . . . 328 P CB . 50959 1 648 . 1 . 1 329 329 VAL H H 1 7.391 0.01306 . 1 . . . . . 329 V HN . 50959 1 649 . 1 . 1 329 329 VAL HA H 1 3.463 0.03504 . 1 . . . . . 329 V HA . 50959 1 650 . 1 . 1 329 329 VAL C C 13 176.777 0.01645 . 1 . . . . . 329 V C . 50959 1 651 . 1 . 1 329 329 VAL CA C 13 67.597 0.08322 . 1 . . . . . 329 V CA . 50959 1 652 . 1 . 1 329 329 VAL CB C 13 30.866 0.13277 . 1 . . . . . 329 V CB . 50959 1 653 . 1 . 1 329 329 VAL N N 15 114.477 0.24601 . 1 . . . . . 329 V N . 50959 1 654 . 1 . 1 330 330 VAL H H 1 7.903 0.03068 . 1 . . . . . 330 V HN . 50959 1 655 . 1 . 1 330 330 VAL HA H 1 3.670 0.01315 . 1 . . . . . 330 V HA . 50959 1 656 . 1 . 1 330 330 VAL C C 13 178.822 0 . 1 . . . . . 330 V C . 50959 1 657 . 1 . 1 330 330 VAL CA C 13 66.929 0.10011 . 1 . . . . . 330 V CA . 50959 1 658 . 1 . 1 330 330 VAL CB C 13 30.440 0 . 1 . . . . . 330 V CB . 50959 1 659 . 1 . 1 330 330 VAL N N 15 121.246 0.12209 . 1 . . . . . 330 V N . 50959 1 660 . 1 . 1 331 331 LEU H H 1 7.587 0.00615 . 1 . . . . . 331 L HN . 50959 1 661 . 1 . 1 331 331 LEU HA H 1 4.049 0.00335 . 1 . . . . . 331 L HA . 50959 1 662 . 1 . 1 331 331 LEU C C 13 178.941 0.17772 . 1 . . . . . 331 L C . 50959 1 663 . 1 . 1 331 331 LEU CA C 13 57.976 0.16599 . 1 . . . . . 331 L CA . 50959 1 664 . 1 . 1 331 331 LEU CB C 13 42.000 0.06985 . 1 . . . . . 331 L CB . 50959 1 665 . 1 . 1 331 331 LEU N N 15 120.212 0.16724 . 1 . . . . . 331 L N . 50959 1 666 . 1 . 1 332 332 ALA H H 1 8.035 0.02209 . 1 . . . . . 332 A HN . 50959 1 667 . 1 . 1 332 332 ALA HA H 1 3.874 0.01929 . 1 . . . . . 332 A HA . 50959 1 668 . 1 . 1 332 332 ALA C C 13 179.129 0.07141 . 1 . . . . . 332 A C . 50959 1 669 . 1 . 1 332 332 ALA CA C 13 55.328 0.04910 . 1 . . . . . 332 A CA . 50959 1 670 . 1 . 1 332 332 ALA CB C 13 18.019 0 . 1 . . . . . 332 A CB . 50959 1 671 . 1 . 1 332 332 ALA N N 15 120.693 0.22261 . 1 . . . . . 332 A N . 50959 1 672 . 1 . 1 333 333 VAL H H 1 8.464 0.01911 . 1 . . . . . 333 V HN . 50959 1 673 . 1 . 1 333 333 VAL HA H 1 3.267 0.05082 . 1 . . . . . 333 V HA . 50959 1 674 . 1 . 1 333 333 VAL C C 13 177.660 0.00858 . 1 . . . . . 333 V C . 50959 1 675 . 1 . 1 333 333 VAL CA C 13 67.533 0.08066 . 1 . . . . . 333 V CA . 50959 1 676 . 1 . 1 333 333 VAL CB C 13 31.370 0 . 1 . . . . . 333 V CB . 50959 1 677 . 1 . 1 333 333 VAL N N 15 118.336 0.08984 . 1 . . . . . 333 V N . 50959 1 678 . 1 . 1 334 334 MET H H 1 8.514 0.02098 . 1 . . . . . 334 M HN . 50959 1 679 . 1 . 1 334 334 MET HA H 1 3.724 0.03200 . 1 . . . . . 334 M HA . 50959 1 680 . 1 . 1 334 334 MET C C 13 177.612 0.00250 . 1 . . . . . 334 M C . 50959 1 681 . 1 . 1 334 334 MET CA C 13 60.436 0.08302 . 1 . . . . . 334 M CA . 50959 1 682 . 1 . 1 334 334 MET CB C 13 32.407 0 . 1 . . . . . 334 M CB . 50959 1 683 . 1 . 1 334 334 MET N N 15 118.236 0.18132 . 1 . . . . . 334 M N . 50959 1 684 . 1 . 1 335 335 GLY H H 1 8.592 0.01673 . 1 . . . . . 335 G HN . 50959 1 685 . 1 . 1 335 335 GLY CA C 13 47.763 0.11629 . 1 . . . . . 335 G CA . 50959 1 686 . 1 . 1 335 335 GLY N N 15 105.506 0.23100 . 1 . . . . . 335 G N . 50959 1 687 . 1 . 1 336 336 VAL H H 1 8.538 0.01126 . 1 . . . . . 336 V HN . 50959 1 688 . 1 . 1 336 336 VAL HA H 1 3.407 0.00593 . 1 . . . . . 336 V HA . 50959 1 689 . 1 . 1 336 336 VAL C C 13 177.473 0.000998 . 1 . . . . . 336 V C . 50959 1 690 . 1 . 1 336 336 VAL CA C 13 67.333 0.04974 . 1 . . . . . 336 V CA . 50959 1 691 . 1 . 1 336 336 VAL CB C 13 29.127 0 . 1 . . . . . 336 V CB . 50959 1 692 . 1 . 1 336 336 VAL N N 15 121.393 0.11223 . 1 . . . . . 336 V N . 50959 1 693 . 1 . 1 337 337 ILE H H 1 8.247 0.00972 . 1 . . . . . 337 I HN . 50959 1 694 . 1 . 1 337 337 ILE HA H 1 3.391 0.01501 . 1 . . . . . 337 I HA . 50959 1 695 . 1 . 1 337 337 ILE C C 13 177.073 0.06509 . 1 . . . . . 337 I C . 50959 1 696 . 1 . 1 337 337 ILE CA C 13 66.202 0.08114 . 1 . . . . . 337 I CA . 50959 1 697 . 1 . 1 337 337 ILE CB C 13 37.602 0 . 1 . . . . . 337 I CB . 50959 1 698 . 1 . 1 337 337 ILE N N 15 119.200 0.06659 . 1 . . . . . 337 I N . 50959 1 699 . 1 . 1 338 338 ALA H H 1 7.999 0.04821 . 1 . . . . . 338 A HN . 50959 1 700 . 1 . 1 338 338 ALA HA H 1 3.758 0.01595 . 1 . . . . . 338 A HA . 50959 1 701 . 1 . 1 338 338 ALA C C 13 178.945 0.09059 . 1 . . . . . 338 A C . 50959 1 702 . 1 . 1 338 338 ALA CA C 13 55.826 0.04726 . 1 . . . . . 338 A CA . 50959 1 703 . 1 . 1 338 338 ALA CB C 13 18.115 0.16672 . 1 . . . . . 338 A CB . 50959 1 704 . 1 . 1 338 338 ALA N N 15 120.139 0.14729 . 1 . . . . . 338 A N . 50959 1 705 . 1 . 1 339 339 VAL H H 1 8.125 0.03036 . 1 . . . . . 339 V HN . 50959 1 706 . 1 . 1 339 339 VAL HA H 1 3.360 0.01571 . 1 . . . . . 339 V HA . 50959 1 707 . 1 . 1 339 339 VAL C C 13 177.452 0.07715 . 1 . . . . . 339 V C . 50959 1 708 . 1 . 1 339 339 VAL CA C 13 67.429 0.03540 . 1 . . . . . 339 V CA . 50959 1 709 . 1 . 1 339 339 VAL CB C 13 31.416 0 . 1 . . . . . 339 V CB . 50959 1 710 . 1 . 1 339 339 VAL N N 15 115.861 0.18437 . 1 . . . . . 339 V N . 50959 1 711 . 1 . 1 340 340 ILE H H 1 8.201 0 . 1 . . . . . 340 I HN . 50959 1 712 . 1 . 1 340 340 ILE N N 15 119.084 0.04977 . 1 . . . . . 340 I N . 50959 1 713 . 1 . 1 341 341 MET HA H 1 4.162 0.05206 . 1 . . . . . 341 M HA . 50959 1 714 . 1 . 1 341 341 MET C C 13 176.931 0.05738 . 1 . . . . . 341 M C . 50959 1 715 . 1 . 1 341 341 MET CA C 13 58.730 0.09040 . 1 . . . . . 341 M CA . 50959 1 716 . 1 . 1 341 341 MET CB C 13 29.409 0.06323 . 1 . . . . . 341 M CB . 50959 1 717 . 1 . 1 342 342 VAL H H 1 8.196 0.06554 . 1 . . . . . 342 V HN . 50959 1 718 . 1 . 1 342 342 VAL HA H 1 3.624 0.01809 . 1 . . . . . 342 V HA . 50959 1 719 . 1 . 1 342 342 VAL C C 13 177.300 0.05985 . 1 . . . . . 342 V C . 50959 1 720 . 1 . 1 342 342 VAL CA C 13 66.102 0.10032 . 1 . . . . . 342 V CA . 50959 1 721 . 1 . 1 342 342 VAL CB C 13 31.277 0.05572 . 1 . . . . . 342 V CB . 50959 1 722 . 1 . 1 342 342 VAL N N 15 121.670 0.11297 . 1 . . . . . 342 V N . 50959 1 723 . 1 . 1 343 343 VAL H H 1 7.145 0.01273 . 1 . . . . . 343 V HN . 50959 1 724 . 1 . 1 343 343 VAL HA H 1 3.297 0.01853 . 1 . . . . . 343 V HA . 50959 1 725 . 1 . 1 343 343 VAL CA C 13 67.656 0.03986 . 1 . . . . . 343 V CA . 50959 1 726 . 1 . 1 343 343 VAL CB C 13 31.326 0 . 1 . . . . . 343 V CB . 50959 1 727 . 1 . 1 343 343 VAL N N 15 119.049 0.05348 . 1 . . . . . 343 V N . 50959 1 stop_ save_