data_51268 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51268 _Entry.Title ; Backbone chemical shift assignment of the SARS-CoV-2 receptor binding domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-01-12 _Entry.Accession_date 2022-01-12 _Entry.Last_release_date 2022-01-12 _Entry.Original_release_date 2022-01-12 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Robert Creutznacher . . . . 51268 2 Thomas Peters . . . . 51268 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51268 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 604 51268 '15N chemical shifts' 197 51268 '1H chemical shifts' 197 51268 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 . . 2022-08-15 2022-01-12 update BMRB 'update entry citation' 51268 1 . . 2022-07-14 2022-01-12 original author 'original release' 51268 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51268 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35830336 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; NMR Experiments Provide Insights into Ligand-Binding to the SARS-CoV-2 Spike Protein Receptor-Binding Domain ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full 'Journal of the American Chemical Society' _Citation.Journal_volume 144 _Citation.Journal_issue 29 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-5126 _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 13060 _Citation.Page_last 13065 _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 Robert Creutznacher R. . . . 51268 1 2 Thorben Maass T. . . . 51268 1 3 Barbora Veselkova B. . . . 51268 1 4 George Ssebyatika G. . . . 51268 1 5 Thomas Krey T. . . . 51268 1 6 Martin Empting M. . . . 51268 1 7 Norbert Tautz N. . . . 51268 1 8 Martin Frank M. . . . 51268 1 9 Knut Kolbel K. . . . 51268 1 10 Charlotte Uetrecht C. . . . 51268 1 11 Thomas Peters T. . . . 51268 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51268 _Assembly.ID 1 _Assembly.Name RBD _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 RBD 1 $entity_1 . . yes native no no . . . 51268 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 20 20 SG . 1 . 1 CYS 45 45 SG . . . 336 CYS SG . . . 361 CYS SG 51268 1 2 disulfide single . 1 . 1 CYS 63 63 SG . 1 . 1 CYS 116 116 SG . . . 379 CYS SG . . . 432 CYS SG 51268 1 3 disulfide single . 1 . 1 CYS 75 75 SG . 1 . 1 CYS 209 209 SG . . . 391 CYS SG . . . 525 CYS SG 51268 1 4 disulfide single . 1 . 1 CYS 164 164 SG . 1 . 1 CYS 172 172 SG . . . 480 CYS SG . . . 488 CYS SG 51268 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51268 _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 ; GPRVQPTESIVRFPNITNLC PFGEVFNATRFASVYAWNRK RISNCVADYSVLYNSASFST FKCYGVSPTKLNDLCFTNVY ADSFVIRGDEVRQIAPGQTG KIADYNYKLPDDFTGCVIAW NSNNLDSKVGGNYNYLYRLF RKSNLKPFERDISTEIYQAG STPCNGVEGFNCYFPLQSYG FQPTNGVGYQPYRVVVLSFE LLHAPATVCGPKKSTNLVKN KSVNF ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residues 1-2 ("GP") belong to a proteolytic cleavage site and are not present in the native SARS-CoV-2 spike protein.' _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 225 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment RBD _Entity.Mutation C538S _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_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes NCBI YP_009724390.1 . S . . . . . . . . . . . . . . 51268 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 317 GLY . 51268 1 2 318 PRO . 51268 1 3 319 ARG . 51268 1 4 320 VAL . 51268 1 5 321 GLN . 51268 1 6 322 PRO . 51268 1 7 323 THR . 51268 1 8 324 GLU . 51268 1 9 325 SER . 51268 1 10 326 ILE . 51268 1 11 327 VAL . 51268 1 12 328 ARG . 51268 1 13 329 PHE . 51268 1 14 330 PRO . 51268 1 15 331 ASN . 51268 1 16 332 ILE . 51268 1 17 333 THR . 51268 1 18 334 ASN . 51268 1 19 335 LEU . 51268 1 20 336 CYS . 51268 1 21 337 PRO . 51268 1 22 338 PHE . 51268 1 23 339 GLY . 51268 1 24 340 GLU . 51268 1 25 341 VAL . 51268 1 26 342 PHE . 51268 1 27 343 ASN . 51268 1 28 344 ALA . 51268 1 29 345 THR . 51268 1 30 346 ARG . 51268 1 31 347 PHE . 51268 1 32 348 ALA . 51268 1 33 349 SER . 51268 1 34 350 VAL . 51268 1 35 351 TYR . 51268 1 36 352 ALA . 51268 1 37 353 TRP . 51268 1 38 354 ASN . 51268 1 39 355 ARG . 51268 1 40 356 LYS . 51268 1 41 357 ARG . 51268 1 42 358 ILE . 51268 1 43 359 SER . 51268 1 44 360 ASN . 51268 1 45 361 CYS . 51268 1 46 362 VAL . 51268 1 47 363 ALA . 51268 1 48 364 ASP . 51268 1 49 365 TYR . 51268 1 50 366 SER . 51268 1 51 367 VAL . 51268 1 52 368 LEU . 51268 1 53 369 TYR . 51268 1 54 370 ASN . 51268 1 55 371 SER . 51268 1 56 372 ALA . 51268 1 57 373 SER . 51268 1 58 374 PHE . 51268 1 59 375 SER . 51268 1 60 376 THR . 51268 1 61 377 PHE . 51268 1 62 378 LYS . 51268 1 63 379 CYS . 51268 1 64 380 TYR . 51268 1 65 381 GLY . 51268 1 66 382 VAL . 51268 1 67 383 SER . 51268 1 68 384 PRO . 51268 1 69 385 THR . 51268 1 70 386 LYS . 51268 1 71 387 LEU . 51268 1 72 388 ASN . 51268 1 73 389 ASP . 51268 1 74 390 LEU . 51268 1 75 391 CYS . 51268 1 76 392 PHE . 51268 1 77 393 THR . 51268 1 78 394 ASN . 51268 1 79 395 VAL . 51268 1 80 396 TYR . 51268 1 81 397 ALA . 51268 1 82 398 ASP . 51268 1 83 399 SER . 51268 1 84 400 PHE . 51268 1 85 401 VAL . 51268 1 86 402 ILE . 51268 1 87 403 ARG . 51268 1 88 404 GLY . 51268 1 89 405 ASP . 51268 1 90 406 GLU . 51268 1 91 407 VAL . 51268 1 92 408 ARG . 51268 1 93 409 GLN . 51268 1 94 410 ILE . 51268 1 95 411 ALA . 51268 1 96 412 PRO . 51268 1 97 413 GLY . 51268 1 98 414 GLN . 51268 1 99 415 THR . 51268 1 100 416 GLY . 51268 1 101 417 LYS . 51268 1 102 418 ILE . 51268 1 103 419 ALA . 51268 1 104 420 ASP . 51268 1 105 421 TYR . 51268 1 106 422 ASN . 51268 1 107 423 TYR . 51268 1 108 424 LYS . 51268 1 109 425 LEU . 51268 1 110 426 PRO . 51268 1 111 427 ASP . 51268 1 112 428 ASP . 51268 1 113 429 PHE . 51268 1 114 430 THR . 51268 1 115 431 GLY . 51268 1 116 432 CYS . 51268 1 117 433 VAL . 51268 1 118 434 ILE . 51268 1 119 435 ALA . 51268 1 120 436 TRP . 51268 1 121 437 ASN . 51268 1 122 438 SER . 51268 1 123 439 ASN . 51268 1 124 440 ASN . 51268 1 125 441 LEU . 51268 1 126 442 ASP . 51268 1 127 443 SER . 51268 1 128 444 LYS . 51268 1 129 445 VAL . 51268 1 130 446 GLY . 51268 1 131 447 GLY . 51268 1 132 448 ASN . 51268 1 133 449 TYR . 51268 1 134 450 ASN . 51268 1 135 451 TYR . 51268 1 136 452 LEU . 51268 1 137 453 TYR . 51268 1 138 454 ARG . 51268 1 139 455 LEU . 51268 1 140 456 PHE . 51268 1 141 457 ARG . 51268 1 142 458 LYS . 51268 1 143 459 SER . 51268 1 144 460 ASN . 51268 1 145 461 LEU . 51268 1 146 462 LYS . 51268 1 147 463 PRO . 51268 1 148 464 PHE . 51268 1 149 465 GLU . 51268 1 150 466 ARG . 51268 1 151 467 ASP . 51268 1 152 468 ILE . 51268 1 153 469 SER . 51268 1 154 470 THR . 51268 1 155 471 GLU . 51268 1 156 472 ILE . 51268 1 157 473 TYR . 51268 1 158 474 GLN . 51268 1 159 475 ALA . 51268 1 160 476 GLY . 51268 1 161 477 SER . 51268 1 162 478 THR . 51268 1 163 479 PRO . 51268 1 164 480 CYS . 51268 1 165 481 ASN . 51268 1 166 482 GLY . 51268 1 167 483 VAL . 51268 1 168 484 GLU . 51268 1 169 485 GLY . 51268 1 170 486 PHE . 51268 1 171 487 ASN . 51268 1 172 488 CYS . 51268 1 173 489 TYR . 51268 1 174 490 PHE . 51268 1 175 491 PRO . 51268 1 176 492 LEU . 51268 1 177 493 GLN . 51268 1 178 494 SER . 51268 1 179 495 TYR . 51268 1 180 496 GLY . 51268 1 181 497 PHE . 51268 1 182 498 GLN . 51268 1 183 499 PRO . 51268 1 184 500 THR . 51268 1 185 501 ASN . 51268 1 186 502 GLY . 51268 1 187 503 VAL . 51268 1 188 504 GLY . 51268 1 189 505 TYR . 51268 1 190 506 GLN . 51268 1 191 507 PRO . 51268 1 192 508 TYR . 51268 1 193 509 ARG . 51268 1 194 510 VAL . 51268 1 195 511 VAL . 51268 1 196 512 VAL . 51268 1 197 513 LEU . 51268 1 198 514 SER . 51268 1 199 515 PHE . 51268 1 200 516 GLU . 51268 1 201 517 LEU . 51268 1 202 518 LEU . 51268 1 203 519 HIS . 51268 1 204 520 ALA . 51268 1 205 521 PRO . 51268 1 206 522 ALA . 51268 1 207 523 THR . 51268 1 208 524 VAL . 51268 1 209 525 CYS . 51268 1 210 526 GLY . 51268 1 211 527 PRO . 51268 1 212 528 LYS . 51268 1 213 529 LYS . 51268 1 214 530 SER . 51268 1 215 531 THR . 51268 1 216 532 ASN . 51268 1 217 533 LEU . 51268 1 218 534 VAL . 51268 1 219 535 LYS . 51268 1 220 536 ASN . 51268 1 221 537 LYS . 51268 1 222 538 SER . 51268 1 223 539 VAL . 51268 1 224 540 ASN . 51268 1 225 541 PHE . 51268 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 . GLY 1 1 51268 1 . PRO 2 2 51268 1 . ARG 3 3 51268 1 . VAL 4 4 51268 1 . GLN 5 5 51268 1 . PRO 6 6 51268 1 . THR 7 7 51268 1 . GLU 8 8 51268 1 . SER 9 9 51268 1 . ILE 10 10 51268 1 . VAL 11 11 51268 1 . ARG 12 12 51268 1 . PHE 13 13 51268 1 . PRO 14 14 51268 1 . ASN 15 15 51268 1 . ILE 16 16 51268 1 . THR 17 17 51268 1 . ASN 18 18 51268 1 . LEU 19 19 51268 1 . CYS 20 20 51268 1 . PRO 21 21 51268 1 . PHE 22 22 51268 1 . GLY 23 23 51268 1 . GLU 24 24 51268 1 . VAL 25 25 51268 1 . PHE 26 26 51268 1 . ASN 27 27 51268 1 . ALA 28 28 51268 1 . THR 29 29 51268 1 . ARG 30 30 51268 1 . PHE 31 31 51268 1 . ALA 32 32 51268 1 . SER 33 33 51268 1 . VAL 34 34 51268 1 . TYR 35 35 51268 1 . ALA 36 36 51268 1 . TRP 37 37 51268 1 . ASN 38 38 51268 1 . ARG 39 39 51268 1 . LYS 40 40 51268 1 . ARG 41 41 51268 1 . ILE 42 42 51268 1 . SER 43 43 51268 1 . ASN 44 44 51268 1 . CYS 45 45 51268 1 . VAL 46 46 51268 1 . ALA 47 47 51268 1 . ASP 48 48 51268 1 . TYR 49 49 51268 1 . SER 50 50 51268 1 . VAL 51 51 51268 1 . LEU 52 52 51268 1 . TYR 53 53 51268 1 . ASN 54 54 51268 1 . SER 55 55 51268 1 . ALA 56 56 51268 1 . SER 57 57 51268 1 . PHE 58 58 51268 1 . SER 59 59 51268 1 . THR 60 60 51268 1 . PHE 61 61 51268 1 . LYS 62 62 51268 1 . CYS 63 63 51268 1 . TYR 64 64 51268 1 . GLY 65 65 51268 1 . VAL 66 66 51268 1 . SER 67 67 51268 1 . PRO 68 68 51268 1 . THR 69 69 51268 1 . LYS 70 70 51268 1 . LEU 71 71 51268 1 . ASN 72 72 51268 1 . ASP 73 73 51268 1 . LEU 74 74 51268 1 . CYS 75 75 51268 1 . PHE 76 76 51268 1 . THR 77 77 51268 1 . ASN 78 78 51268 1 . VAL 79 79 51268 1 . TYR 80 80 51268 1 . ALA 81 81 51268 1 . ASP 82 82 51268 1 . SER 83 83 51268 1 . PHE 84 84 51268 1 . VAL 85 85 51268 1 . ILE 86 86 51268 1 . ARG 87 87 51268 1 . GLY 88 88 51268 1 . ASP 89 89 51268 1 . GLU 90 90 51268 1 . VAL 91 91 51268 1 . ARG 92 92 51268 1 . GLN 93 93 51268 1 . ILE 94 94 51268 1 . ALA 95 95 51268 1 . PRO 96 96 51268 1 . GLY 97 97 51268 1 . GLN 98 98 51268 1 . THR 99 99 51268 1 . GLY 100 100 51268 1 . LYS 101 101 51268 1 . ILE 102 102 51268 1 . ALA 103 103 51268 1 . ASP 104 104 51268 1 . TYR 105 105 51268 1 . ASN 106 106 51268 1 . TYR 107 107 51268 1 . LYS 108 108 51268 1 . LEU 109 109 51268 1 . PRO 110 110 51268 1 . ASP 111 111 51268 1 . ASP 112 112 51268 1 . PHE 113 113 51268 1 . THR 114 114 51268 1 . GLY 115 115 51268 1 . CYS 116 116 51268 1 . VAL 117 117 51268 1 . ILE 118 118 51268 1 . ALA 119 119 51268 1 . TRP 120 120 51268 1 . ASN 121 121 51268 1 . SER 122 122 51268 1 . ASN 123 123 51268 1 . ASN 124 124 51268 1 . LEU 125 125 51268 1 . ASP 126 126 51268 1 . SER 127 127 51268 1 . LYS 128 128 51268 1 . VAL 129 129 51268 1 . GLY 130 130 51268 1 . GLY 131 131 51268 1 . ASN 132 132 51268 1 . TYR 133 133 51268 1 . ASN 134 134 51268 1 . TYR 135 135 51268 1 . LEU 136 136 51268 1 . TYR 137 137 51268 1 . ARG 138 138 51268 1 . LEU 139 139 51268 1 . PHE 140 140 51268 1 . ARG 141 141 51268 1 . LYS 142 142 51268 1 . SER 143 143 51268 1 . ASN 144 144 51268 1 . LEU 145 145 51268 1 . LYS 146 146 51268 1 . PRO 147 147 51268 1 . PHE 148 148 51268 1 . GLU 149 149 51268 1 . ARG 150 150 51268 1 . ASP 151 151 51268 1 . ILE 152 152 51268 1 . SER 153 153 51268 1 . THR 154 154 51268 1 . GLU 155 155 51268 1 . ILE 156 156 51268 1 . TYR 157 157 51268 1 . GLN 158 158 51268 1 . ALA 159 159 51268 1 . GLY 160 160 51268 1 . SER 161 161 51268 1 . THR 162 162 51268 1 . PRO 163 163 51268 1 . CYS 164 164 51268 1 . ASN 165 165 51268 1 . GLY 166 166 51268 1 . VAL 167 167 51268 1 . GLU 168 168 51268 1 . GLY 169 169 51268 1 . PHE 170 170 51268 1 . ASN 171 171 51268 1 . CYS 172 172 51268 1 . TYR 173 173 51268 1 . PHE 174 174 51268 1 . PRO 175 175 51268 1 . LEU 176 176 51268 1 . GLN 177 177 51268 1 . SER 178 178 51268 1 . TYR 179 179 51268 1 . GLY 180 180 51268 1 . PHE 181 181 51268 1 . GLN 182 182 51268 1 . PRO 183 183 51268 1 . THR 184 184 51268 1 . ASN 185 185 51268 1 . GLY 186 186 51268 1 . VAL 187 187 51268 1 . GLY 188 188 51268 1 . TYR 189 189 51268 1 . GLN 190 190 51268 1 . PRO 191 191 51268 1 . TYR 192 192 51268 1 . ARG 193 193 51268 1 . VAL 194 194 51268 1 . VAL 195 195 51268 1 . VAL 196 196 51268 1 . LEU 197 197 51268 1 . SER 198 198 51268 1 . PHE 199 199 51268 1 . GLU 200 200 51268 1 . LEU 201 201 51268 1 . LEU 202 202 51268 1 . HIS 203 203 51268 1 . ALA 204 204 51268 1 . PRO 205 205 51268 1 . ALA 206 206 51268 1 . THR 207 207 51268 1 . VAL 208 208 51268 1 . CYS 209 209 51268 1 . GLY 210 210 51268 1 . PRO 211 211 51268 1 . LYS 212 212 51268 1 . LYS 213 213 51268 1 . SER 214 214 51268 1 . THR 215 215 51268 1 . ASN 216 216 51268 1 . LEU 217 217 51268 1 . VAL 218 218 51268 1 . LYS 219 219 51268 1 . ASN 220 220 51268 1 . LYS 221 221 51268 1 . SER 222 222 51268 1 . VAL 223 223 51268 1 . ASN 224 224 51268 1 . PHE 225 225 51268 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51268 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 2697049 organism . 'SARS coronavirus 2' SARS-CoV-2 . . Viruses . Betacoronavirus HCoV-SARS SARS-CoV-2 . . . . . . . . . . S . 51268 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 51268 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pMalC2x . . . 51268 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51268 _Sample.ID 1 _Sample.Name sample_1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'SARS-CoV-2 receptor binding domain' '[U-13C; U-15N; U-2H]' . . 1 $entity_1 . . 390 . . uM . . . . 51268 1 2 DSS [U-2H] . . . . . . 500 . . uM . . . . 51268 1 3 'sodium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 51268 1 4 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 51268 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 51268 _Sample_condition_list.ID 1 _Sample_condition_list.Name cond1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 30 . mM 51268 1 pH 6.2 . pH 51268 1 pressure 1 . atm 51268 1 temperature 310 . K 51268 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51268 _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' . 51268 1 'peak picking' . 51268 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51268 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.6 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51268 2 processing . 51268 2 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 51268 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance III HD' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 51268 _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 HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51268 1 2 '3D HNCACO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51268 1 3 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51268 1 4 '3D HN(CO)CA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51268 1 5 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51268 1 6 '3D HN(CO)CACB' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51268 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 51268 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _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 . . . . . 51268 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51268 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51268 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 51268 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name RBD_shifts _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 HNCO' . . . 51268 1 2 '3D HNCACO' . . . 51268 1 3 '3D HNCA' . . . 51268 1 4 '3D HN(CO)CA' . . . 51268 1 5 '3D HNCACB' . . . 51268 1 6 '3D HN(CO)CACB' . . . 51268 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 . . 51268 1 2 $software_2 . . 51268 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 3 3 ARG H H 1 8.362 0.004 . 1 . . . . . 319 ARG H . 51268 1 2 . 1 . 1 3 3 ARG C C 13 176.226 0.045 . 1 . . . . . 319 ARG C . 51268 1 3 . 1 . 1 3 3 ARG CA C 13 55.793 0.038 . 1 . . . . . 319 ARG CA . 51268 1 4 . 1 . 1 3 3 ARG CB C 13 29.747 0.037 . 1 . . . . . 319 ARG CB . 51268 1 5 . 1 . 1 3 3 ARG N N 15 122.392 0.027 . 1 . . . . . 319 ARG N . 51268 1 6 . 1 . 1 4 4 VAL H H 1 8.085 0.002 . 1 . . . . . 320 VAL H . 51268 1 7 . 1 . 1 4 4 VAL C C 13 175.810 0.010 . 1 . . . . . 320 VAL C . 51268 1 8 . 1 . 1 4 4 VAL CA C 13 61.509 0.044 . 1 . . . . . 320 VAL CA . 51268 1 9 . 1 . 1 4 4 VAL CB C 13 32.002 0.054 . 1 . . . . . 320 VAL CB . 51268 1 10 . 1 . 1 4 4 VAL N N 15 122.786 0.005 . 1 . . . . . 320 VAL N . 51268 1 11 . 1 . 1 5 5 GLN H H 1 8.374 0.002 . 1 . . . . . 321 GLN H . 51268 1 12 . 1 . 1 5 5 GLN C C 13 174.116 0.000 . 1 . . . . . 321 GLN C . 51268 1 13 . 1 . 1 5 5 GLN CA C 13 53.136 0.004 . 1 . . . . . 321 GLN CA . 51268 1 14 . 1 . 1 5 5 GLN CB C 13 28.272 0.000 . 1 . . . . . 321 GLN CB . 51268 1 15 . 1 . 1 5 5 GLN N N 15 126.076 0.011 . 1 . . . . . 321 GLN N . 51268 1 16 . 1 . 1 6 6 PRO C C 13 177.103 0.012 . 1 . . . . . 322 PRO C . 51268 1 17 . 1 . 1 6 6 PRO CA C 13 62.897 0.031 . 1 . . . . . 322 PRO CA . 51268 1 18 . 1 . 1 6 6 PRO CB C 13 31.294 0.040 . 1 . . . . . 322 PRO CB . 51268 1 19 . 1 . 1 7 7 THR H H 1 8.020 0.002 . 1 . . . . . 323 THR H . 51268 1 20 . 1 . 1 7 7 THR C C 13 174.611 0.018 . 1 . . . . . 323 THR C . 51268 1 21 . 1 . 1 7 7 THR CA C 13 61.682 0.025 . 1 . . . . . 323 THR CA . 51268 1 22 . 1 . 1 7 7 THR CB C 13 69.273 0.006 . 1 . . . . . 323 THR CB . 51268 1 23 . 1 . 1 7 7 THR N N 15 114.657 0.017 . 1 . . . . . 323 THR N . 51268 1 24 . 1 . 1 8 8 GLU H H 1 8.376 0.002 . 1 . . . . . 324 GLU H . 51268 1 25 . 1 . 1 8 8 GLU C C 13 176.214 0.016 . 1 . . . . . 324 GLU C . 51268 1 26 . 1 . 1 8 8 GLU CA C 13 56.015 0.065 . 1 . . . . . 324 GLU CA . 51268 1 27 . 1 . 1 8 8 GLU CB C 13 29.498 0.082 . 1 . . . . . 324 GLU CB . 51268 1 28 . 1 . 1 8 8 GLU N N 15 123.354 0.020 . 1 . . . . . 324 GLU N . 51268 1 29 . 1 . 1 9 9 SER H H 1 8.078 0.002 . 1 . . . . . 325 SER H . 51268 1 30 . 1 . 1 9 9 SER C C 13 174.062 0.013 . 1 . . . . . 325 SER C . 51268 1 31 . 1 . 1 9 9 SER CA C 13 57.790 0.040 . 1 . . . . . 325 SER CA . 51268 1 32 . 1 . 1 9 9 SER CB C 13 62.990 0.031 . 1 . . . . . 325 SER CB . 51268 1 33 . 1 . 1 9 9 SER N N 15 117.415 0.012 . 1 . . . . . 325 SER N . 51268 1 34 . 1 . 1 10 10 ILE H H 1 7.982 0.002 . 1 . . . . . 326 ILE H . 51268 1 35 . 1 . 1 10 10 ILE C C 13 175.583 0.013 . 1 . . . . . 326 ILE C . 51268 1 36 . 1 . 1 10 10 ILE CA C 13 60.303 0.023 . 1 . . . . . 326 ILE CA . 51268 1 37 . 1 . 1 10 10 ILE CB C 13 37.709 0.031 . 1 . . . . . 326 ILE CB . 51268 1 38 . 1 . 1 10 10 ILE N N 15 124.270 0.015 . 1 . . . . . 326 ILE N . 51268 1 39 . 1 . 1 11 11 VAL H H 1 7.760 0.004 . 1 . . . . . 327 VAL H . 51268 1 40 . 1 . 1 11 11 VAL C C 13 174.187 0.018 . 1 . . . . . 327 VAL C . 51268 1 41 . 1 . 1 11 11 VAL CA C 13 60.499 0.022 . 1 . . . . . 327 VAL CA . 51268 1 42 . 1 . 1 11 11 VAL CB C 13 32.808 0.016 . 1 . . . . . 327 VAL CB . 51268 1 43 . 1 . 1 11 11 VAL N N 15 120.425 0.039 . 1 . . . . . 327 VAL N . 51268 1 44 . 1 . 1 12 12 ARG H H 1 7.931 0.003 . 1 . . . . . 328 ARG H . 51268 1 45 . 1 . 1 12 12 ARG C C 13 175.061 0.016 . 1 . . . . . 328 ARG C . 51268 1 46 . 1 . 1 12 12 ARG CA C 13 54.538 0.038 . 1 . . . . . 328 ARG CA . 51268 1 47 . 1 . 1 12 12 ARG CB C 13 30.076 0.011 . 1 . . . . . 328 ARG CB . 51268 1 48 . 1 . 1 12 12 ARG N N 15 125.570 0.020 . 1 . . . . . 328 ARG N . 51268 1 49 . 1 . 1 13 13 PHE H H 1 8.380 0.004 . 1 . . . . . 329 PHE H . 51268 1 50 . 1 . 1 13 13 PHE C C 13 173.988 0.000 . 1 . . . . . 329 PHE C . 51268 1 51 . 1 . 1 13 13 PHE CB C 13 38.873 0.000 . 1 . . . . . 329 PHE CB . 51268 1 52 . 1 . 1 13 13 PHE N N 15 123.258 0.036 . 1 . . . . . 329 PHE N . 51268 1 53 . 1 . 1 15 15 ASN C C 13 174.832 0.012 . 1 . . . . . 331 ASN C . 51268 1 54 . 1 . 1 15 15 ASN CA C 13 52.881 0.051 . 1 . . . . . 331 ASN CA . 51268 1 55 . 1 . 1 15 15 ASN CB C 13 37.206 0.018 . 1 . . . . . 331 ASN CB . 51268 1 56 . 1 . 1 16 16 ILE H H 1 7.467 0.005 . 1 . . . . . 332 ILE H . 51268 1 57 . 1 . 1 16 16 ILE C C 13 176.195 0.017 . 1 . . . . . 332 ILE C . 51268 1 58 . 1 . 1 16 16 ILE CA C 13 60.158 0.026 . 1 . . . . . 332 ILE CA . 51268 1 59 . 1 . 1 16 16 ILE CB C 13 39.292 0.009 . 1 . . . . . 332 ILE CB . 51268 1 60 . 1 . 1 16 16 ILE N N 15 122.478 0.017 . 1 . . . . . 332 ILE N . 51268 1 61 . 1 . 1 17 17 THR H H 1 8.298 0.003 . 1 . . . . . 333 THR H . 51268 1 62 . 1 . 1 17 17 THR C C 13 174.410 0.028 . 1 . . . . . 333 THR C . 51268 1 63 . 1 . 1 17 17 THR CA C 13 63.210 0.065 . 1 . . . . . 333 THR CA . 51268 1 64 . 1 . 1 17 17 THR CB C 13 68.716 0.069 . 1 . . . . . 333 THR CB . 51268 1 65 . 1 . 1 17 17 THR N N 15 120.689 0.084 . 1 . . . . . 333 THR N . 51268 1 66 . 1 . 1 18 18 ASN H H 1 8.576 0.005 . 1 . . . . . 334 ASN H . 51268 1 67 . 1 . 1 18 18 ASN C C 13 174.304 0.000 . 1 . . . . . 334 ASN C . 51268 1 68 . 1 . 1 18 18 ASN CA C 13 53.193 0.061 . 1 . . . . . 334 ASN CA . 51268 1 69 . 1 . 1 18 18 ASN CB C 13 37.179 0.048 . 1 . . . . . 334 ASN CB . 51268 1 70 . 1 . 1 18 18 ASN N N 15 120.146 0.014 . 1 . . . . . 334 ASN N . 51268 1 71 . 1 . 1 19 19 LEU H H 1 7.537 0.007 . 1 . . . . . 335 LEU H . 51268 1 72 . 1 . 1 19 19 LEU C C 13 179.101 0.014 . 1 . . . . . 335 LEU C . 51268 1 73 . 1 . 1 19 19 LEU CA C 13 54.398 0.074 . 1 . . . . . 335 LEU CA . 51268 1 74 . 1 . 1 19 19 LEU CB C 13 41.498 0.027 . 1 . . . . . 335 LEU CB . 51268 1 75 . 1 . 1 19 19 LEU N N 15 120.952 0.021 . 1 . . . . . 335 LEU N . 51268 1 76 . 1 . 1 20 20 CYS H H 1 9.023 0.002 . 1 . . . . . 336 CYS H . 51268 1 77 . 1 . 1 20 20 CYS C C 13 175.173 0.000 . 1 . . . . . 336 CYS C . 51268 1 78 . 1 . 1 20 20 CYS CA C 13 52.270 0.003 . 1 . . . . . 336 CYS CA . 51268 1 79 . 1 . 1 20 20 CYS CB C 13 38.799 0.000 . 1 . . . . . 336 CYS CB . 51268 1 80 . 1 . 1 20 20 CYS N N 15 124.922 0.040 . 1 . . . . . 336 CYS N . 51268 1 81 . 1 . 1 21 21 PRO C C 13 176.365 0.014 . 1 . . . . . 337 PRO C . 51268 1 82 . 1 . 1 21 21 PRO CA C 13 63.218 0.033 . 1 . . . . . 337 PRO CA . 51268 1 83 . 1 . 1 21 21 PRO CB C 13 27.076 0.029 . 1 . . . . . 337 PRO CB . 51268 1 84 . 1 . 1 22 22 PHE H H 1 7.976 0.002 . 1 . . . . . 338 PHE H . 51268 1 85 . 1 . 1 22 22 PHE C C 13 179.363 0.015 . 1 . . . . . 338 PHE C . 51268 1 86 . 1 . 1 22 22 PHE CA C 13 59.504 0.044 . 1 . . . . . 338 PHE CA . 51268 1 87 . 1 . 1 22 22 PHE CB C 13 38.105 0.067 . 1 . . . . . 338 PHE CB . 51268 1 88 . 1 . 1 22 22 PHE N N 15 120.745 0.025 . 1 . . . . . 338 PHE N . 51268 1 89 . 1 . 1 23 23 GLY H H 1 9.296 0.004 . 1 . . . . . 339 GLY H . 51268 1 90 . 1 . 1 23 23 GLY C C 13 175.295 0.003 . 1 . . . . . 339 GLY C . 51268 1 91 . 1 . 1 23 23 GLY CA C 13 47.666 0.066 . 1 . . . . . 339 GLY CA . 51268 1 92 . 1 . 1 23 23 GLY N N 15 110.817 0.023 . 1 . . . . . 339 GLY N . 51268 1 93 . 1 . 1 24 24 GLU H H 1 7.530 0.002 . 1 . . . . . 340 GLU H . 51268 1 94 . 1 . 1 24 24 GLU C C 13 177.606 0.015 . 1 . . . . . 340 GLU C . 51268 1 95 . 1 . 1 24 24 GLU CA C 13 57.977 0.036 . 1 . . . . . 340 GLU CA . 51268 1 96 . 1 . 1 24 24 GLU CB C 13 29.036 0.063 . 1 . . . . . 340 GLU CB . 51268 1 97 . 1 . 1 24 24 GLU N N 15 119.156 0.051 . 1 . . . . . 340 GLU N . 51268 1 98 . 1 . 1 25 25 VAL H H 1 7.226 0.002 . 1 . . . . . 341 VAL H . 51268 1 99 . 1 . 1 25 25 VAL C C 13 177.705 0.025 . 1 . . . . . 341 VAL C . 51268 1 100 . 1 . 1 25 25 VAL CA C 13 63.408 0.056 . 1 . . . . . 341 VAL CA . 51268 1 101 . 1 . 1 25 25 VAL CB C 13 31.622 0.035 . 1 . . . . . 341 VAL CB . 51268 1 102 . 1 . 1 25 25 VAL N N 15 117.349 0.021 . 1 . . . . . 341 VAL N . 51268 1 103 . 1 . 1 26 26 PHE H H 1 7.990 0.003 . 1 . . . . . 342 PHE H . 51268 1 104 . 1 . 1 26 26 PHE C C 13 176.193 0.019 . 1 . . . . . 342 PHE C . 51268 1 105 . 1 . 1 26 26 PHE CA C 13 62.292 0.034 . 1 . . . . . 342 PHE CA . 51268 1 106 . 1 . 1 26 26 PHE CB C 13 39.465 0.041 . 1 . . . . . 342 PHE CB . 51268 1 107 . 1 . 1 26 26 PHE N N 15 114.117 0.038 . 1 . . . . . 342 PHE N . 51268 1 108 . 1 . 1 27 27 ASN H H 1 8.157 0.002 . 1 . . . . . 343 ASN H . 51268 1 109 . 1 . 1 27 27 ASN C C 13 175.019 0.018 . 1 . . . . . 343 ASN C . 51268 1 110 . 1 . 1 27 27 ASN CA C 13 52.284 0.040 . 1 . . . . . 343 ASN CA . 51268 1 111 . 1 . 1 27 27 ASN CB C 13 37.973 0.030 . 1 . . . . . 343 ASN CB . 51268 1 112 . 1 . 1 27 27 ASN N N 15 112.557 0.024 . 1 . . . . . 343 ASN N . 51268 1 113 . 1 . 1 28 28 ALA H H 1 6.733 0.002 . 1 . . . . . 344 ALA H . 51268 1 114 . 1 . 1 28 28 ALA C C 13 178.140 0.019 . 1 . . . . . 344 ALA C . 51268 1 115 . 1 . 1 28 28 ALA CA C 13 52.668 0.046 . 1 . . . . . 344 ALA CA . 51268 1 116 . 1 . 1 28 28 ALA CB C 13 18.666 0.043 . 1 . . . . . 344 ALA CB . 51268 1 117 . 1 . 1 28 28 ALA N N 15 123.222 0.013 . 1 . . . . . 344 ALA N . 51268 1 118 . 1 . 1 29 29 THR H H 1 8.499 0.003 . 1 . . . . . 345 THR H . 51268 1 119 . 1 . 1 29 29 THR C C 13 175.608 0.004 . 1 . . . . . 345 THR C . 51268 1 120 . 1 . 1 29 29 THR CA C 13 65.360 0.039 . 1 . . . . . 345 THR CA . 51268 1 121 . 1 . 1 29 29 THR CB C 13 68.458 0.110 . 1 . . . . . 345 THR CB . 51268 1 122 . 1 . 1 29 29 THR N N 15 117.160 0.036 . 1 . . . . . 345 THR N . 51268 1 123 . 1 . 1 30 30 ARG H H 1 8.104 0.002 . 1 . . . . . 346 ARG H . 51268 1 124 . 1 . 1 30 30 ARG C C 13 174.328 0.015 . 1 . . . . . 346 ARG C . 51268 1 125 . 1 . 1 30 30 ARG CA C 13 54.876 0.017 . 1 . . . . . 346 ARG CA . 51268 1 126 . 1 . 1 30 30 ARG CB C 13 31.538 0.039 . 1 . . . . . 346 ARG CB . 51268 1 127 . 1 . 1 30 30 ARG N N 15 121.690 0.017 . 1 . . . . . 346 ARG N . 51268 1 128 . 1 . 1 31 31 PHE H H 1 7.880 0.002 . 1 . . . . . 347 PHE H . 51268 1 129 . 1 . 1 31 31 PHE C C 13 175.196 0.011 . 1 . . . . . 347 PHE C . 51268 1 130 . 1 . 1 31 31 PHE CA C 13 55.537 0.084 . 1 . . . . . 347 PHE CA . 51268 1 131 . 1 . 1 31 31 PHE CB C 13 43.453 0.029 . 1 . . . . . 347 PHE CB . 51268 1 132 . 1 . 1 31 31 PHE N N 15 127.562 0.006 . 1 . . . . . 347 PHE N . 51268 1 133 . 1 . 1 32 32 ALA H H 1 8.470 0.002 . 1 . . . . . 348 ALA H . 51268 1 134 . 1 . 1 32 32 ALA C C 13 178.994 0.016 . 1 . . . . . 348 ALA C . 51268 1 135 . 1 . 1 32 32 ALA CA C 13 51.703 0.022 . 1 . . . . . 348 ALA CA . 51268 1 136 . 1 . 1 32 32 ALA CB C 13 20.394 0.035 . 1 . . . . . 348 ALA CB . 51268 1 137 . 1 . 1 32 32 ALA N N 15 122.634 0.009 . 1 . . . . . 348 ALA N . 51268 1 138 . 1 . 1 33 33 SER H H 1 8.113 0.002 . 1 . . . . . 349 SER H . 51268 1 139 . 1 . 1 33 33 SER C C 13 177.130 0.030 . 1 . . . . . 349 SER C . 51268 1 140 . 1 . 1 33 33 SER CA C 13 59.817 0.042 . 1 . . . . . 349 SER CA . 51268 1 141 . 1 . 1 33 33 SER CB C 13 65.062 0.043 . 1 . . . . . 349 SER CB . 51268 1 142 . 1 . 1 33 33 SER N N 15 114.682 0.020 . 1 . . . . . 349 SER N . 51268 1 143 . 1 . 1 34 34 VAL H H 1 9.425 0.003 . 1 . . . . . 350 VAL H . 51268 1 144 . 1 . 1 34 34 VAL C C 13 175.329 0.006 . 1 . . . . . 350 VAL C . 51268 1 145 . 1 . 1 34 34 VAL CA C 13 64.438 0.030 . 1 . . . . . 350 VAL CA . 51268 1 146 . 1 . 1 34 34 VAL CB C 13 29.563 0.015 . 1 . . . . . 350 VAL CB . 51268 1 147 . 1 . 1 34 34 VAL N N 15 124.198 0.012 . 1 . . . . . 350 VAL N . 51268 1 148 . 1 . 1 35 35 TYR H H 1 6.582 0.002 . 1 . . . . . 351 TYR H . 51268 1 149 . 1 . 1 35 35 TYR C C 13 173.717 0.006 . 1 . . . . . 351 TYR C . 51268 1 150 . 1 . 1 35 35 TYR CA C 13 59.578 0.023 . 1 . . . . . 351 TYR CA . 51268 1 151 . 1 . 1 35 35 TYR CB C 13 37.299 0.059 . 1 . . . . . 351 TYR CB . 51268 1 152 . 1 . 1 35 35 TYR N N 15 117.740 0.013 . 1 . . . . . 351 TYR N . 51268 1 153 . 1 . 1 36 36 ALA H H 1 6.168 0.002 . 1 . . . . . 352 ALA H . 51268 1 154 . 1 . 1 36 36 ALA C C 13 176.292 0.019 . 1 . . . . . 352 ALA C . 51268 1 155 . 1 . 1 36 36 ALA CA C 13 47.530 0.031 . 1 . . . . . 352 ALA CA . 51268 1 156 . 1 . 1 36 36 ALA CB C 13 16.846 0.037 . 1 . . . . . 352 ALA CB . 51268 1 157 . 1 . 1 36 36 ALA N N 15 124.659 0.017 . 1 . . . . . 352 ALA N . 51268 1 158 . 1 . 1 37 37 TRP H H 1 6.500 0.002 . 1 . . . . . 353 TRP H . 51268 1 159 . 1 . 1 37 37 TRP C C 13 175.826 0.009 . 1 . . . . . 353 TRP C . 51268 1 160 . 1 . 1 37 37 TRP CA C 13 55.838 0.047 . 1 . . . . . 353 TRP CA . 51268 1 161 . 1 . 1 37 37 TRP CB C 13 28.761 0.087 . 1 . . . . . 353 TRP CB . 51268 1 162 . 1 . 1 37 37 TRP N N 15 118.938 0.016 . 1 . . . . . 353 TRP N . 51268 1 163 . 1 . 1 38 38 ASN H H 1 7.922 0.001 . 1 . . . . . 354 ASN H . 51268 1 164 . 1 . 1 38 38 ASN C C 13 173.881 0.010 . 1 . . . . . 354 ASN C . 51268 1 165 . 1 . 1 38 38 ASN CA C 13 52.723 0.061 . 1 . . . . . 354 ASN CA . 51268 1 166 . 1 . 1 38 38 ASN CB C 13 41.437 0.064 . 1 . . . . . 354 ASN CB . 51268 1 167 . 1 . 1 38 38 ASN N N 15 121.693 0.012 . 1 . . . . . 354 ASN N . 51268 1 168 . 1 . 1 39 39 ARG H H 1 7.957 0.002 . 1 . . . . . 355 ARG H . 51268 1 169 . 1 . 1 39 39 ARG C C 13 175.005 0.022 . 1 . . . . . 355 ARG C . 51268 1 170 . 1 . 1 39 39 ARG CA C 13 55.508 0.069 . 1 . . . . . 355 ARG CA . 51268 1 171 . 1 . 1 39 39 ARG CB C 13 33.483 0.091 . 1 . . . . . 355 ARG CB . 51268 1 172 . 1 . 1 39 39 ARG N N 15 122.858 0.008 . 1 . . . . . 355 ARG N . 51268 1 173 . 1 . 1 40 40 LYS H H 1 8.946 0.002 . 1 . . . . . 356 LYS H . 51268 1 174 . 1 . 1 40 40 LYS C C 13 174.775 0.022 . 1 . . . . . 356 LYS C . 51268 1 175 . 1 . 1 40 40 LYS CA C 13 53.759 0.030 . 1 . . . . . 356 LYS CA . 51268 1 176 . 1 . 1 40 40 LYS CB C 13 34.866 0.026 . 1 . . . . . 356 LYS CB . 51268 1 177 . 1 . 1 40 40 LYS N N 15 130.185 0.010 . 1 . . . . . 356 LYS N . 51268 1 178 . 1 . 1 41 41 ARG H H 1 8.785 0.002 . 1 . . . . . 357 ARG H . 51268 1 179 . 1 . 1 41 41 ARG C C 13 174.533 0.014 . 1 . . . . . 357 ARG C . 51268 1 180 . 1 . 1 41 41 ARG CA C 13 55.948 0.059 . 1 . . . . . 357 ARG CA . 51268 1 181 . 1 . 1 41 41 ARG CB C 13 30.055 0.035 . 1 . . . . . 357 ARG CB . 51268 1 182 . 1 . 1 41 41 ARG N N 15 128.042 0.011 . 1 . . . . . 357 ARG N . 51268 1 183 . 1 . 1 42 42 ILE H H 1 9.124 0.002 . 1 . . . . . 358 ILE H . 51268 1 184 . 1 . 1 42 42 ILE C C 13 173.378 0.017 . 1 . . . . . 358 ILE C . 51268 1 185 . 1 . 1 42 42 ILE CA C 13 59.620 0.013 . 1 . . . . . 358 ILE CA . 51268 1 186 . 1 . 1 42 42 ILE CB C 13 37.417 0.022 . 1 . . . . . 358 ILE CB . 51268 1 187 . 1 . 1 42 42 ILE N N 15 132.319 0.013 . 1 . . . . . 358 ILE N . 51268 1 188 . 1 . 1 43 43 SER H H 1 7.927 0.002 . 1 . . . . . 359 SER H . 51268 1 189 . 1 . 1 43 43 SER C C 13 172.686 0.012 . 1 . . . . . 359 SER C . 51268 1 190 . 1 . 1 43 43 SER CA C 13 56.916 0.057 . 1 . . . . . 359 SER CA . 51268 1 191 . 1 . 1 43 43 SER CB C 13 65.621 0.031 . 1 . . . . . 359 SER CB . 51268 1 192 . 1 . 1 43 43 SER N N 15 118.859 0.016 . 1 . . . . . 359 SER N . 51268 1 193 . 1 . 1 44 44 ASN H H 1 8.010 0.003 . 1 . . . . . 360 ASN H . 51268 1 194 . 1 . 1 44 44 ASN C C 13 173.673 0.006 . 1 . . . . . 360 ASN C . 51268 1 195 . 1 . 1 44 44 ASN CA C 13 54.369 0.046 . 1 . . . . . 360 ASN CA . 51268 1 196 . 1 . 1 44 44 ASN CB C 13 36.814 0.007 . 1 . . . . . 360 ASN CB . 51268 1 197 . 1 . 1 44 44 ASN N N 15 119.461 0.066 . 1 . . . . . 360 ASN N . 51268 1 198 . 1 . 1 45 45 CYS H H 1 8.207 0.007 . 1 . . . . . 361 CYS H . 51268 1 199 . 1 . 1 45 45 CYS C C 13 171.069 0.008 . 1 . . . . . 361 CYS C . 51268 1 200 . 1 . 1 45 45 CYS CA C 13 54.623 0.023 . 1 . . . . . 361 CYS CA . 51268 1 201 . 1 . 1 45 45 CYS CB C 13 43.430 0.037 . 1 . . . . . 361 CYS CB . 51268 1 202 . 1 . 1 45 45 CYS N N 15 113.051 0.016 . 1 . . . . . 361 CYS N . 51268 1 203 . 1 . 1 46 46 VAL H H 1 8.398 0.002 . 1 . . . . . 362 VAL H . 51268 1 204 . 1 . 1 46 46 VAL C C 13 174.121 0.010 . 1 . . . . . 362 VAL C . 51268 1 205 . 1 . 1 46 46 VAL CA C 13 60.381 0.018 . 1 . . . . . 362 VAL CA . 51268 1 206 . 1 . 1 46 46 VAL CB C 13 32.162 0.000 . 1 . . . . . 362 VAL CB . 51268 1 207 . 1 . 1 46 46 VAL N N 15 119.663 0.030 . 1 . . . . . 362 VAL N . 51268 1 208 . 1 . 1 47 47 ALA H H 1 8.523 0.005 . 1 . . . . . 363 ALA H . 51268 1 209 . 1 . 1 47 47 ALA C C 13 173.769 0.005 . 1 . . . . . 363 ALA C . 51268 1 210 . 1 . 1 47 47 ALA CA C 13 49.929 0.024 . 1 . . . . . 363 ALA CA . 51268 1 211 . 1 . 1 47 47 ALA CB C 13 20.947 0.076 . 1 . . . . . 363 ALA CB . 51268 1 212 . 1 . 1 47 47 ALA N N 15 132.804 0.017 . 1 . . . . . 363 ALA N . 51268 1 213 . 1 . 1 48 48 ASP H H 1 7.157 0.009 . 1 . . . . . 364 ASP H . 51268 1 214 . 1 . 1 48 48 ASP C C 13 177.084 0.019 . 1 . . . . . 364 ASP C . 51268 1 215 . 1 . 1 48 48 ASP CA C 13 51.854 0.060 . 1 . . . . . 364 ASP CA . 51268 1 216 . 1 . 1 48 48 ASP CB C 13 40.458 0.049 . 1 . . . . . 364 ASP CB . 51268 1 217 . 1 . 1 48 48 ASP N N 15 117.279 0.051 . 1 . . . . . 364 ASP N . 51268 1 218 . 1 . 1 49 49 TYR H H 1 9.048 0.006 . 1 . . . . . 365 TYR H . 51268 1 219 . 1 . 1 49 49 TYR C C 13 177.637 0.011 . 1 . . . . . 365 TYR C . 51268 1 220 . 1 . 1 49 49 TYR CA C 13 60.164 0.017 . 1 . . . . . 365 TYR CA . 51268 1 221 . 1 . 1 49 49 TYR CB C 13 37.687 0.012 . 1 . . . . . 365 TYR CB . 51268 1 222 . 1 . 1 49 49 TYR N N 15 123.273 0.016 . 1 . . . . . 365 TYR N . 51268 1 223 . 1 . 1 50 50 SER H H 1 8.553 0.001 . 1 . . . . . 366 SER H . 51268 1 224 . 1 . 1 50 50 SER C C 13 176.046 0.000 . 1 . . . . . 366 SER C . 51268 1 225 . 1 . 1 50 50 SER CA C 13 61.428 0.055 . 1 . . . . . 366 SER CA . 51268 1 226 . 1 . 1 50 50 SER N N 15 118.514 0.022 . 1 . . . . . 366 SER N . 51268 1 227 . 1 . 1 51 51 VAL H H 1 6.859 0.007 . 1 . . . . . 367 VAL H . 51268 1 228 . 1 . 1 51 51 VAL C C 13 176.802 0.019 . 1 . . . . . 367 VAL C . 51268 1 229 . 1 . 1 51 51 VAL CA C 13 63.484 0.022 . 1 . . . . . 367 VAL CA . 51268 1 230 . 1 . 1 51 51 VAL CB C 13 30.535 0.016 . 1 . . . . . 367 VAL CB . 51268 1 231 . 1 . 1 51 51 VAL N N 15 118.915 0.020 . 1 . . . . . 367 VAL N . 51268 1 232 . 1 . 1 52 52 LEU H H 1 7.019 0.004 . 1 . . . . . 368 LEU H . 51268 1 233 . 1 . 1 52 52 LEU C C 13 177.446 0.014 . 1 . . . . . 368 LEU C . 51268 1 234 . 1 . 1 52 52 LEU CA C 13 55.792 0.037 . 1 . . . . . 368 LEU CA . 51268 1 235 . 1 . 1 52 52 LEU CB C 13 40.936 0.058 . 1 . . . . . 368 LEU CB . 51268 1 236 . 1 . 1 52 52 LEU N N 15 116.430 0.020 . 1 . . . . . 368 LEU N . 51268 1 237 . 1 . 1 53 53 TYR H H 1 7.431 0.002 . 1 . . . . . 369 TYR H . 51268 1 238 . 1 . 1 53 53 TYR C C 13 176.423 0.020 . 1 . . . . . 369 TYR C . 51268 1 239 . 1 . 1 53 53 TYR CA C 13 58.557 0.046 . 1 . . . . . 369 TYR CA . 51268 1 240 . 1 . 1 53 53 TYR CB C 13 36.773 0.005 . 1 . . . . . 369 TYR CB . 51268 1 241 . 1 . 1 53 53 TYR N N 15 115.123 0.021 . 1 . . . . . 369 TYR N . 51268 1 242 . 1 . 1 54 54 ASN H H 1 7.546 0.002 . 1 . . . . . 370 ASN H . 51268 1 243 . 1 . 1 54 54 ASN C C 13 175.451 0.009 . 1 . . . . . 370 ASN C . 51268 1 244 . 1 . 1 54 54 ASN CA C 13 52.641 0.070 . 1 . . . . . 370 ASN CA . 51268 1 245 . 1 . 1 54 54 ASN CB C 13 37.844 0.052 . 1 . . . . . 370 ASN CB . 51268 1 246 . 1 . 1 54 54 ASN N N 15 116.694 0.008 . 1 . . . . . 370 ASN N . 51268 1 247 . 1 . 1 55 55 SER H H 1 7.178 0.004 . 1 . . . . . 371 SER H . 51268 1 248 . 1 . 1 55 55 SER C C 13 175.312 0.018 . 1 . . . . . 371 SER C . 51268 1 249 . 1 . 1 55 55 SER CA C 13 58.400 0.060 . 1 . . . . . 371 SER CA . 51268 1 250 . 1 . 1 55 55 SER CB C 13 62.931 0.011 . 1 . . . . . 371 SER CB . 51268 1 251 . 1 . 1 55 55 SER N N 15 115.088 0.008 . 1 . . . . . 371 SER N . 51268 1 252 . 1 . 1 56 56 ALA H H 1 8.309 0.004 . 1 . . . . . 372 ALA H . 51268 1 253 . 1 . 1 56 56 ALA C C 13 177.997 0.010 . 1 . . . . . 372 ALA C . 51268 1 254 . 1 . 1 56 56 ALA CA C 13 52.039 0.038 . 1 . . . . . 372 ALA CA . 51268 1 255 . 1 . 1 56 56 ALA CB C 13 17.981 0.023 . 1 . . . . . 372 ALA CB . 51268 1 256 . 1 . 1 56 56 ALA N N 15 128.679 0.019 . 1 . . . . . 372 ALA N . 51268 1 257 . 1 . 1 57 57 SER H H 1 7.825 0.002 . 1 . . . . . 373 SER H . 51268 1 258 . 1 . 1 57 57 SER C C 13 173.927 0.009 . 1 . . . . . 373 SER C . 51268 1 259 . 1 . 1 57 57 SER CA C 13 59.172 0.039 . 1 . . . . . 373 SER CA . 51268 1 260 . 1 . 1 57 57 SER CB C 13 62.532 0.029 . 1 . . . . . 373 SER CB . 51268 1 261 . 1 . 1 57 57 SER N N 15 113.514 0.012 . 1 . . . . . 373 SER N . 51268 1 262 . 1 . 1 58 58 PHE H H 1 6.944 0.006 . 1 . . . . . 374 PHE H . 51268 1 263 . 1 . 1 58 58 PHE C C 13 175.735 0.015 . 1 . . . . . 374 PHE C . 51268 1 264 . 1 . 1 58 58 PHE CA C 13 56.248 0.024 . 1 . . . . . 374 PHE CA . 51268 1 265 . 1 . 1 58 58 PHE CB C 13 37.863 0.019 . 1 . . . . . 374 PHE CB . 51268 1 266 . 1 . 1 58 58 PHE N N 15 119.228 0.023 . 1 . . . . . 374 PHE N . 51268 1 267 . 1 . 1 59 59 SER H H 1 9.021 0.001 . 1 . . . . . 375 SER H . 51268 1 268 . 1 . 1 59 59 SER C C 13 175.751 0.008 . 1 . . . . . 375 SER C . 51268 1 269 . 1 . 1 59 59 SER CA C 13 59.070 0.037 . 1 . . . . . 375 SER CA . 51268 1 270 . 1 . 1 59 59 SER CB C 13 62.990 0.003 . 1 . . . . . 375 SER CB . 51268 1 271 . 1 . 1 59 59 SER N N 15 119.348 0.016 . 1 . . . . . 375 SER N . 51268 1 272 . 1 . 1 60 60 THR H H 1 8.076 0.002 . 1 . . . . . 376 THR H . 51268 1 273 . 1 . 1 60 60 THR C C 13 172.426 0.011 . 1 . . . . . 376 THR C . 51268 1 274 . 1 . 1 60 60 THR CA C 13 62.838 0.040 . 1 . . . . . 376 THR CA . 51268 1 275 . 1 . 1 60 60 THR CB C 13 71.676 0.042 . 1 . . . . . 376 THR CB . 51268 1 276 . 1 . 1 60 60 THR N N 15 119.342 0.022 . 1 . . . . . 376 THR N . 51268 1 277 . 1 . 1 61 61 PHE H H 1 8.609 0.002 . 1 . . . . . 377 PHE H . 51268 1 278 . 1 . 1 61 61 PHE C C 13 174.252 0.012 . 1 . . . . . 377 PHE C . 51268 1 279 . 1 . 1 61 61 PHE CA C 13 57.318 0.033 . 1 . . . . . 377 PHE CA . 51268 1 280 . 1 . 1 61 61 PHE CB C 13 38.733 0.018 . 1 . . . . . 377 PHE CB . 51268 1 281 . 1 . 1 61 61 PHE N N 15 128.703 0.012 . 1 . . . . . 377 PHE N . 51268 1 282 . 1 . 1 62 62 LYS H H 1 8.948 0.002 . 1 . . . . . 378 LYS H . 51268 1 283 . 1 . 1 62 62 LYS C C 13 174.872 0.018 . 1 . . . . . 378 LYS C . 51268 1 284 . 1 . 1 62 62 LYS CA C 13 54.908 0.036 . 1 . . . . . 378 LYS CA . 51268 1 285 . 1 . 1 62 62 LYS CB C 13 34.830 0.026 . 1 . . . . . 378 LYS CB . 51268 1 286 . 1 . 1 62 62 LYS N N 15 128.608 0.013 . 1 . . . . . 378 LYS N . 51268 1 287 . 1 . 1 63 63 CYS H H 1 8.810 0.002 . 1 . . . . . 379 CYS H . 51268 1 288 . 1 . 1 63 63 CYS C C 13 172.671 0.017 . 1 . . . . . 379 CYS C . 51268 1 289 . 1 . 1 63 63 CYS CA C 13 55.147 0.053 . 1 . . . . . 379 CYS CA . 51268 1 290 . 1 . 1 63 63 CYS CB C 13 46.960 0.023 . 1 . . . . . 379 CYS CB . 51268 1 291 . 1 . 1 63 63 CYS N N 15 121.239 0.009 . 1 . . . . . 379 CYS N . 51268 1 292 . 1 . 1 64 64 TYR H H 1 9.491 0.002 . 1 . . . . . 380 TYR H . 51268 1 293 . 1 . 1 64 64 TYR C C 13 175.779 0.014 . 1 . . . . . 380 TYR C . 51268 1 294 . 1 . 1 64 64 TYR CA C 13 57.244 0.040 . 1 . . . . . 380 TYR CA . 51268 1 295 . 1 . 1 64 64 TYR CB C 13 39.725 0.065 . 1 . . . . . 380 TYR CB . 51268 1 296 . 1 . 1 64 64 TYR N N 15 122.202 0.016 . 1 . . . . . 380 TYR N . 51268 1 297 . 1 . 1 65 65 GLY H H 1 8.792 0.002 . 1 . . . . . 381 GLY H . 51268 1 298 . 1 . 1 65 65 GLY C C 13 172.944 0.018 . 1 . . . . . 381 GLY C . 51268 1 299 . 1 . 1 65 65 GLY CA C 13 45.961 0.035 . 1 . . . . . 381 GLY CA . 51268 1 300 . 1 . 1 65 65 GLY N N 15 111.839 0.016 . 1 . . . . . 381 GLY N . 51268 1 301 . 1 . 1 66 66 VAL H H 1 7.143 0.002 . 1 . . . . . 382 VAL H . 51268 1 302 . 1 . 1 66 66 VAL C C 13 173.351 0.015 . 1 . . . . . 382 VAL C . 51268 1 303 . 1 . 1 66 66 VAL CA C 13 58.818 0.019 . 1 . . . . . 382 VAL CA . 51268 1 304 . 1 . 1 66 66 VAL CB C 13 33.935 0.051 . 1 . . . . . 382 VAL CB . 51268 1 305 . 1 . 1 66 66 VAL N N 15 114.379 0.013 . 1 . . . . . 382 VAL N . 51268 1 306 . 1 . 1 67 67 SER H H 1 7.912 0.003 . 1 . . . . . 383 SER H . 51268 1 307 . 1 . 1 67 67 SER C C 13 174.605 0.000 . 1 . . . . . 383 SER C . 51268 1 308 . 1 . 1 67 67 SER CA C 13 53.912 0.074 . 1 . . . . . 383 SER CA . 51268 1 309 . 1 . 1 67 67 SER CB C 13 63.126 0.000 . 1 . . . . . 383 SER CB . 51268 1 310 . 1 . 1 67 67 SER N N 15 118.992 0.040 . 1 . . . . . 383 SER N . 51268 1 311 . 1 . 1 68 68 PRO C C 13 177.344 0.018 . 1 . . . . . 384 PRO C . 51268 1 312 . 1 . 1 68 68 PRO CA C 13 64.440 0.018 . 1 . . . . . 384 PRO CA . 51268 1 313 . 1 . 1 68 68 PRO CB C 13 30.813 0.000 . 1 . . . . . 384 PRO CB . 51268 1 314 . 1 . 1 69 69 THR H H 1 7.199 0.004 . 1 . . . . . 385 THR H . 51268 1 315 . 1 . 1 69 69 THR C C 13 175.888 0.019 . 1 . . . . . 385 THR C . 51268 1 316 . 1 . 1 69 69 THR CA C 13 62.806 0.032 . 1 . . . . . 385 THR CA . 51268 1 317 . 1 . 1 69 69 THR CB C 13 67.886 0.048 . 1 . . . . . 385 THR CB . 51268 1 318 . 1 . 1 69 69 THR N N 15 104.996 0.024 . 1 . . . . . 385 THR N . 51268 1 319 . 1 . 1 70 70 LYS H H 1 7.394 0.002 . 1 . . . . . 386 LYS H . 51268 1 320 . 1 . 1 70 70 LYS C C 13 177.480 0.014 . 1 . . . . . 386 LYS C . 51268 1 321 . 1 . 1 70 70 LYS CA C 13 54.834 0.042 . 1 . . . . . 386 LYS CA . 51268 1 322 . 1 . 1 70 70 LYS CB C 13 32.204 0.050 . 1 . . . . . 386 LYS CB . 51268 1 323 . 1 . 1 70 70 LYS N N 15 121.168 0.012 . 1 . . . . . 386 LYS N . 51268 1 324 . 1 . 1 71 71 LEU H H 1 6.908 0.002 . 1 . . . . . 387 LEU H . 51268 1 325 . 1 . 1 71 71 LEU C C 13 178.124 0.015 . 1 . . . . . 387 LEU C . 51268 1 326 . 1 . 1 71 71 LEU CA C 13 57.981 0.058 . 1 . . . . . 387 LEU CA . 51268 1 327 . 1 . 1 71 71 LEU CB C 13 40.494 0.085 . 1 . . . . . 387 LEU CB . 51268 1 328 . 1 . 1 71 71 LEU N N 15 119.019 0.019 . 1 . . . . . 387 LEU N . 51268 1 329 . 1 . 1 72 72 ASN H H 1 8.236 0.003 . 1 . . . . . 388 ASN H . 51268 1 330 . 1 . 1 72 72 ASN C C 13 175.977 0.010 . 1 . . . . . 388 ASN C . 51268 1 331 . 1 . 1 72 72 ASN CA C 13 54.514 0.050 . 1 . . . . . 388 ASN CA . 51268 1 332 . 1 . 1 72 72 ASN CB C 13 37.303 0.051 . 1 . . . . . 388 ASN CB . 51268 1 333 . 1 . 1 72 72 ASN N N 15 114.610 0.012 . 1 . . . . . 388 ASN N . 51268 1 334 . 1 . 1 73 73 ASP H H 1 7.952 0.003 . 1 . . . . . 389 ASP H . 51268 1 335 . 1 . 1 73 73 ASP C C 13 175.509 0.007 . 1 . . . . . 389 ASP C . 51268 1 336 . 1 . 1 73 73 ASP CA C 13 54.222 0.018 . 1 . . . . . 389 ASP CA . 51268 1 337 . 1 . 1 73 73 ASP CB C 13 41.749 0.163 . 1 . . . . . 389 ASP CB . 51268 1 338 . 1 . 1 73 73 ASP N N 15 119.464 0.028 . 1 . . . . . 389 ASP N . 51268 1 339 . 1 . 1 74 74 LEU H H 1 7.171 0.003 . 1 . . . . . 390 LEU H . 51268 1 340 . 1 . 1 74 74 LEU C C 13 177.331 0.023 . 1 . . . . . 390 LEU C . 51268 1 341 . 1 . 1 74 74 LEU CA C 13 53.908 0.046 . 1 . . . . . 390 LEU CA . 51268 1 342 . 1 . 1 74 74 LEU CB C 13 44.105 0.019 . 1 . . . . . 390 LEU CB . 51268 1 343 . 1 . 1 74 74 LEU N N 15 119.834 0.043 . 1 . . . . . 390 LEU N . 51268 1 344 . 1 . 1 75 75 CYS H H 1 7.712 0.006 . 1 . . . . . 391 CYS H . 51268 1 345 . 1 . 1 75 75 CYS C C 13 172.614 0.014 . 1 . . . . . 391 CYS C . 51268 1 346 . 1 . 1 75 75 CYS CA C 13 55.331 0.036 . 1 . . . . . 391 CYS CA . 51268 1 347 . 1 . 1 75 75 CYS CB C 13 47.876 0.001 . 1 . . . . . 391 CYS CB . 51268 1 348 . 1 . 1 75 75 CYS N N 15 117.609 0.014 . 1 . . . . . 391 CYS N . 51268 1 349 . 1 . 1 76 76 PHE H H 1 8.979 0.005 . 1 . . . . . 392 PHE H . 51268 1 350 . 1 . 1 76 76 PHE C C 13 175.245 0.009 . 1 . . . . . 392 PHE C . 51268 1 351 . 1 . 1 76 76 PHE CA C 13 56.508 0.056 . 1 . . . . . 392 PHE CA . 51268 1 352 . 1 . 1 76 76 PHE CB C 13 42.491 0.039 . 1 . . . . . 392 PHE CB . 51268 1 353 . 1 . 1 76 76 PHE N N 15 118.734 0.032 . 1 . . . . . 392 PHE N . 51268 1 354 . 1 . 1 77 77 THR H H 1 9.096 0.002 . 1 . . . . . 393 THR H . 51268 1 355 . 1 . 1 77 77 THR C C 13 174.212 0.000 . 1 . . . . . 393 THR C . 51268 1 356 . 1 . 1 77 77 THR CA C 13 66.465 0.019 . 1 . . . . . 393 THR CA . 51268 1 357 . 1 . 1 77 77 THR CB C 13 68.814 0.092 . 1 . . . . . 393 THR CB . 51268 1 358 . 1 . 1 77 77 THR N N 15 119.029 0.026 . 1 . . . . . 393 THR N . 51268 1 359 . 1 . 1 78 78 ASN H H 1 7.837 0.004 . 1 . . . . . 394 ASN H . 51268 1 360 . 1 . 1 78 78 ASN C C 13 172.444 0.009 . 1 . . . . . 394 ASN C . 51268 1 361 . 1 . 1 78 78 ASN CA C 13 52.772 0.054 . 1 . . . . . 394 ASN CA . 51268 1 362 . 1 . 1 78 78 ASN CB C 13 43.462 0.022 . 1 . . . . . 394 ASN CB . 51268 1 363 . 1 . 1 78 78 ASN N N 15 114.655 0.023 . 1 . . . . . 394 ASN N . 51268 1 364 . 1 . 1 79 79 VAL H H 1 8.337 0.009 . 1 . . . . . 395 VAL H . 51268 1 365 . 1 . 1 79 79 VAL C C 13 173.669 0.006 . 1 . . . . . 395 VAL C . 51268 1 366 . 1 . 1 79 79 VAL CA C 13 60.437 0.056 . 1 . . . . . 395 VAL CA . 51268 1 367 . 1 . 1 79 79 VAL CB C 13 34.257 0.041 . 1 . . . . . 395 VAL CB . 51268 1 368 . 1 . 1 79 79 VAL N N 15 120.793 0.026 . 1 . . . . . 395 VAL N . 51268 1 369 . 1 . 1 80 80 TYR H H 1 8.628 0.001 . 1 . . . . . 396 TYR H . 51268 1 370 . 1 . 1 80 80 TYR C C 13 174.201 0.015 . 1 . . . . . 396 TYR C . 51268 1 371 . 1 . 1 80 80 TYR CA C 13 56.021 0.053 . 1 . . . . . 396 TYR CA . 51268 1 372 . 1 . 1 80 80 TYR CB C 13 38.888 0.015 . 1 . . . . . 396 TYR CB . 51268 1 373 . 1 . 1 80 80 TYR N N 15 124.460 0.014 . 1 . . . . . 396 TYR N . 51268 1 374 . 1 . 1 81 81 ALA H H 1 8.997 0.003 . 1 . . . . . 397 ALA H . 51268 1 375 . 1 . 1 81 81 ALA C C 13 175.622 0.011 . 1 . . . . . 397 ALA C . 51268 1 376 . 1 . 1 81 81 ALA CA C 13 49.200 0.037 . 1 . . . . . 397 ALA CA . 51268 1 377 . 1 . 1 81 81 ALA CB C 13 20.188 0.025 . 1 . . . . . 397 ALA CB . 51268 1 378 . 1 . 1 81 81 ALA N N 15 124.463 0.009 . 1 . . . . . 397 ALA N . 51268 1 379 . 1 . 1 82 82 ASP H H 1 9.494 0.002 . 1 . . . . . 398 ASP H . 51268 1 380 . 1 . 1 82 82 ASP C C 13 175.732 0.033 . 1 . . . . . 398 ASP C . 51268 1 381 . 1 . 1 82 82 ASP CA C 13 52.059 0.043 . 1 . . . . . 398 ASP CA . 51268 1 382 . 1 . 1 82 82 ASP CB C 13 41.432 0.038 . 1 . . . . . 398 ASP CB . 51268 1 383 . 1 . 1 82 82 ASP N N 15 131.502 0.005 . 1 . . . . . 398 ASP N . 51268 1 384 . 1 . 1 83 83 SER H H 1 8.887 0.002 . 1 . . . . . 399 SER H . 51268 1 385 . 1 . 1 83 83 SER C C 13 174.044 0.012 . 1 . . . . . 399 SER C . 51268 1 386 . 1 . 1 83 83 SER CA C 13 56.202 0.065 . 1 . . . . . 399 SER CA . 51268 1 387 . 1 . 1 83 83 SER CB C 13 66.028 0.018 . 1 . . . . . 399 SER CB . 51268 1 388 . 1 . 1 83 83 SER N N 15 113.438 0.009 . 1 . . . . . 399 SER N . 51268 1 389 . 1 . 1 84 84 PHE H H 1 7.706 0.002 . 1 . . . . . 400 PHE H . 51268 1 390 . 1 . 1 84 84 PHE C C 13 172.967 0.012 . 1 . . . . . 400 PHE C . 51268 1 391 . 1 . 1 84 84 PHE CA C 13 56.757 0.043 . 1 . . . . . 400 PHE CA . 51268 1 392 . 1 . 1 84 84 PHE CB C 13 38.508 0.033 . 1 . . . . . 400 PHE CB . 51268 1 393 . 1 . 1 84 84 PHE N N 15 115.196 0.008 . 1 . . . . . 400 PHE N . 51268 1 394 . 1 . 1 85 85 VAL H H 1 7.213 0.001 . 1 . . . . . 401 VAL H . 51268 1 395 . 1 . 1 85 85 VAL C C 13 175.434 0.013 . 1 . . . . . 401 VAL C . 51268 1 396 . 1 . 1 85 85 VAL CA C 13 60.891 0.046 . 1 . . . . . 401 VAL CA . 51268 1 397 . 1 . 1 85 85 VAL CB C 13 34.014 0.071 . 1 . . . . . 401 VAL CB . 51268 1 398 . 1 . 1 85 85 VAL N N 15 119.886 0.010 . 1 . . . . . 401 VAL N . 51268 1 399 . 1 . 1 86 86 ILE H H 1 7.988 0.002 . 1 . . . . . 402 ILE H . 51268 1 400 . 1 . 1 86 86 ILE C C 13 174.471 0.017 . 1 . . . . . 402 ILE C . 51268 1 401 . 1 . 1 86 86 ILE CA C 13 59.296 0.037 . 1 . . . . . 402 ILE CA . 51268 1 402 . 1 . 1 86 86 ILE CB C 13 40.443 0.050 . 1 . . . . . 402 ILE CB . 51268 1 403 . 1 . 1 86 86 ILE N N 15 120.107 0.020 . 1 . . . . . 402 ILE N . 51268 1 404 . 1 . 1 87 87 ARG H H 1 7.483 0.001 . 1 . . . . . 403 ARG H . 51268 1 405 . 1 . 1 87 87 ARG C C 13 178.982 0.021 . 1 . . . . . 403 ARG C . 51268 1 406 . 1 . 1 87 87 ARG CA C 13 54.395 0.025 . 1 . . . . . 403 ARG CA . 51268 1 407 . 1 . 1 87 87 ARG CB C 13 31.658 0.023 . 1 . . . . . 403 ARG CB . 51268 1 408 . 1 . 1 87 87 ARG N N 15 116.021 0.017 . 1 . . . . . 403 ARG N . 51268 1 409 . 1 . 1 88 88 GLY H H 1 8.421 0.002 . 1 . . . . . 404 GLY H . 51268 1 410 . 1 . 1 88 88 GLY C C 13 176.880 0.020 . 1 . . . . . 404 GLY C . 51268 1 411 . 1 . 1 88 88 GLY CA C 13 49.755 0.031 . 1 . . . . . 404 GLY CA . 51268 1 412 . 1 . 1 88 88 GLY N N 15 108.269 0.020 . 1 . . . . . 404 GLY N . 51268 1 413 . 1 . 1 89 89 ASP H H 1 8.828 0.002 . 1 . . . . . 405 ASP H . 51268 1 414 . 1 . 1 89 89 ASP C C 13 176.945 0.025 . 1 . . . . . 405 ASP C . 51268 1 415 . 1 . 1 89 89 ASP CA C 13 55.389 0.066 . 1 . . . . . 405 ASP CA . 51268 1 416 . 1 . 1 89 89 ASP CB C 13 39.380 0.040 . 1 . . . . . 405 ASP CB . 51268 1 417 . 1 . 1 89 89 ASP N N 15 120.200 0.012 . 1 . . . . . 405 ASP N . 51268 1 418 . 1 . 1 90 90 GLU H H 1 7.852 0.001 . 1 . . . . . 406 GLU H . 51268 1 419 . 1 . 1 90 90 GLU C C 13 177.590 0.014 . 1 . . . . . 406 GLU C . 51268 1 420 . 1 . 1 90 90 GLU CA C 13 55.627 0.067 . 1 . . . . . 406 GLU CA . 51268 1 421 . 1 . 1 90 90 GLU CB C 13 29.876 0.031 . 1 . . . . . 406 GLU CB . 51268 1 422 . 1 . 1 90 90 GLU N N 15 117.505 0.010 . 1 . . . . . 406 GLU N . 51268 1 423 . 1 . 1 91 91 VAL H H 1 7.134 0.002 . 1 . . . . . 407 VAL H . 51268 1 424 . 1 . 1 91 91 VAL C C 13 178.666 0.021 . 1 . . . . . 407 VAL C . 51268 1 425 . 1 . 1 91 91 VAL CA C 13 66.235 0.080 . 1 . . . . . 407 VAL CA . 51268 1 426 . 1 . 1 91 91 VAL CB C 13 30.221 0.069 . 1 . . . . . 407 VAL CB . 51268 1 427 . 1 . 1 91 91 VAL N N 15 124.100 0.015 . 1 . . . . . 407 VAL N . 51268 1 428 . 1 . 1 92 92 ARG H H 1 7.921 0.002 . 1 . . . . . 408 ARG H . 51268 1 429 . 1 . 1 92 92 ARG C C 13 176.277 0.021 . 1 . . . . . 408 ARG C . 51268 1 430 . 1 . 1 92 92 ARG CB C 13 28.303 0.030 . 1 . . . . . 408 ARG CB . 51268 1 431 . 1 . 1 92 92 ARG N N 15 117.572 0.020 . 1 . . . . . 408 ARG N . 51268 1 432 . 1 . 1 93 93 GLN H H 1 7.686 0.001 . 1 . . . . . 409 GLN H . 51268 1 433 . 1 . 1 93 93 GLN C C 13 176.077 0.017 . 1 . . . . . 409 GLN C . 51268 1 434 . 1 . 1 93 93 GLN CA C 13 57.065 0.054 . 1 . . . . . 409 GLN CA . 51268 1 435 . 1 . 1 93 93 GLN CB C 13 28.300 0.055 . 1 . . . . . 409 GLN CB . 51268 1 436 . 1 . 1 93 93 GLN N N 15 115.799 0.007 . 1 . . . . . 409 GLN N . 51268 1 437 . 1 . 1 94 94 ILE H H 1 7.736 0.002 . 1 . . . . . 410 ILE H . 51268 1 438 . 1 . 1 94 94 ILE C C 13 172.560 0.017 . 1 . . . . . 410 ILE C . 51268 1 439 . 1 . 1 94 94 ILE CA C 13 56.052 0.053 . 1 . . . . . 410 ILE CA . 51268 1 440 . 1 . 1 94 94 ILE CB C 13 30.081 0.069 . 1 . . . . . 410 ILE CB . 51268 1 441 . 1 . 1 94 94 ILE N N 15 122.602 0.031 . 1 . . . . . 410 ILE N . 51268 1 442 . 1 . 1 95 95 ALA H H 1 7.321 0.001 . 1 . . . . . 411 ALA H . 51268 1 443 . 1 . 1 95 95 ALA C C 13 173.691 0.000 . 1 . . . . . 411 ALA C . 51268 1 444 . 1 . 1 95 95 ALA CA C 13 49.721 0.001 . 1 . . . . . 411 ALA CA . 51268 1 445 . 1 . 1 95 95 ALA CB C 13 18.839 0.000 . 1 . . . . . 411 ALA CB . 51268 1 446 . 1 . 1 95 95 ALA N N 15 121.626 0.024 . 1 . . . . . 411 ALA N . 51268 1 447 . 1 . 1 96 96 PRO C C 13 178.072 0.012 . 1 . . . . . 412 PRO C . 51268 1 448 . 1 . 1 96 96 PRO CA C 13 62.769 0.043 . 1 . . . . . 412 PRO CA . 51268 1 449 . 1 . 1 96 96 PRO CB C 13 31.090 0.033 . 1 . . . . . 412 PRO CB . 51268 1 450 . 1 . 1 97 97 GLY H H 1 9.504 0.002 . 1 . . . . . 413 GLY H . 51268 1 451 . 1 . 1 97 97 GLY C C 13 174.712 0.019 . 1 . . . . . 413 GLY C . 51268 1 452 . 1 . 1 97 97 GLY CA C 13 45.842 0.035 . 1 . . . . . 413 GLY CA . 51268 1 453 . 1 . 1 97 97 GLY N N 15 112.992 0.009 . 1 . . . . . 413 GLY N . 51268 1 454 . 1 . 1 98 98 GLN H H 1 6.906 0.002 . 1 . . . . . 414 GLN H . 51268 1 455 . 1 . 1 98 98 GLN C C 13 174.170 0.015 . 1 . . . . . 414 GLN C . 51268 1 456 . 1 . 1 98 98 GLN CA C 13 54.092 0.043 . 1 . . . . . 414 GLN CA . 51268 1 457 . 1 . 1 98 98 GLN CB C 13 29.587 0.015 . 1 . . . . . 414 GLN CB . 51268 1 458 . 1 . 1 98 98 GLN N N 15 117.597 0.011 . 1 . . . . . 414 GLN N . 51268 1 459 . 1 . 1 99 99 THR H H 1 7.627 0.001 . 1 . . . . . 415 THR H . 51268 1 460 . 1 . 1 99 99 THR C C 13 172.391 0.010 . 1 . . . . . 415 THR C . 51268 1 461 . 1 . 1 99 99 THR CA C 13 59.203 0.081 . 1 . . . . . 415 THR CA . 51268 1 462 . 1 . 1 99 99 THR CB C 13 70.971 0.021 . 1 . . . . . 415 THR CB . 51268 1 463 . 1 . 1 99 99 THR N N 15 109.458 0.013 . 1 . . . . . 415 THR N . 51268 1 464 . 1 . 1 100 100 GLY H H 1 7.310 0.002 . 1 . . . . . 416 GLY H . 51268 1 465 . 1 . 1 100 100 GLY C C 13 173.604 0.009 . 1 . . . . . 416 GLY C . 51268 1 466 . 1 . 1 100 100 GLY CA C 13 43.053 0.040 . 1 . . . . . 416 GLY CA . 51268 1 467 . 1 . 1 100 100 GLY N N 15 109.711 0.008 . 1 . . . . . 416 GLY N . 51268 1 468 . 1 . 1 101 101 LYS H H 1 8.455 0.001 . 1 . . . . . 417 LYS H . 51268 1 469 . 1 . 1 101 101 LYS C C 13 180.149 0.021 . 1 . . . . . 417 LYS C . 51268 1 470 . 1 . 1 101 101 LYS CA C 13 59.122 0.060 . 1 . . . . . 417 LYS CA . 51268 1 471 . 1 . 1 101 101 LYS CB C 13 31.236 0.074 . 1 . . . . . 417 LYS CB . 51268 1 472 . 1 . 1 101 101 LYS N N 15 116.759 0.011 . 1 . . . . . 417 LYS N . 51268 1 473 . 1 . 1 102 102 ILE H H 1 8.347 0.002 . 1 . . . . . 418 ILE H . 51268 1 474 . 1 . 1 102 102 ILE C C 13 177.747 0.014 . 1 . . . . . 418 ILE C . 51268 1 475 . 1 . 1 102 102 ILE CA C 13 61.033 0.040 . 1 . . . . . 418 ILE CA . 51268 1 476 . 1 . 1 102 102 ILE CB C 13 33.453 0.041 . 1 . . . . . 418 ILE CB . 51268 1 477 . 1 . 1 102 102 ILE N N 15 117.431 0.016 . 1 . . . . . 418 ILE N . 51268 1 478 . 1 . 1 103 103 ALA H H 1 7.651 0.002 . 1 . . . . . 419 ALA H . 51268 1 479 . 1 . 1 103 103 ALA C C 13 177.252 0.014 . 1 . . . . . 419 ALA C . 51268 1 480 . 1 . 1 103 103 ALA CA C 13 53.501 0.028 . 1 . . . . . 419 ALA CA . 51268 1 481 . 1 . 1 103 103 ALA CB C 13 17.481 0.095 . 1 . . . . . 419 ALA CB . 51268 1 482 . 1 . 1 103 103 ALA N N 15 125.192 0.012 . 1 . . . . . 419 ALA N . 51268 1 483 . 1 . 1 104 104 ASP H H 1 8.594 0.002 . 1 . . . . . 420 ASP H . 51268 1 484 . 1 . 1 104 104 ASP C C 13 178.128 0.014 . 1 . . . . . 420 ASP C . 51268 1 485 . 1 . 1 104 104 ASP CA C 13 55.741 0.031 . 1 . . . . . 420 ASP CA . 51268 1 486 . 1 . 1 104 104 ASP CB C 13 38.920 0.057 . 1 . . . . . 420 ASP CB . 51268 1 487 . 1 . 1 104 104 ASP N N 15 110.368 0.016 . 1 . . . . . 420 ASP N . 51268 1 488 . 1 . 1 105 105 TYR H H 1 6.814 0.002 . 1 . . . . . 421 TYR H . 51268 1 489 . 1 . 1 105 105 TYR C C 13 175.635 0.010 . 1 . . . . . 421 TYR C . 51268 1 490 . 1 . 1 105 105 TYR CA C 13 53.325 0.034 . 1 . . . . . 421 TYR CA . 51268 1 491 . 1 . 1 105 105 TYR CB C 13 38.884 0.063 . 1 . . . . . 421 TYR CB . 51268 1 492 . 1 . 1 105 105 TYR N N 15 111.816 0.023 . 1 . . . . . 421 TYR N . 51268 1 493 . 1 . 1 106 106 ASN H H 1 8.083 0.003 . 1 . . . . . 422 ASN H . 51268 1 494 . 1 . 1 106 106 ASN C C 13 171.701 0.007 . 1 . . . . . 422 ASN C . 51268 1 495 . 1 . 1 106 106 ASN CA C 13 56.607 0.050 . 1 . . . . . 422 ASN CA . 51268 1 496 . 1 . 1 106 106 ASN CB C 13 43.883 0.059 . 1 . . . . . 422 ASN CB . 51268 1 497 . 1 . 1 106 106 ASN N N 15 118.544 0.056 . 1 . . . . . 422 ASN N . 51268 1 498 . 1 . 1 107 107 TYR C C 13 171.023 0.009 . 1 . . . . . 423 TYR C . 51268 1 499 . 1 . 1 107 107 TYR CA C 13 58.705 0.035 . 1 . . . . . 423 TYR CA . 51268 1 500 . 1 . 1 107 107 TYR CB C 13 38.400 0.045 . 1 . . . . . 423 TYR CB . 51268 1 501 . 1 . 1 108 108 LYS H H 1 8.233 0.002 . 1 . . . . . 424 LYS H . 51268 1 502 . 1 . 1 108 108 LYS C C 13 174.127 0.012 . 1 . . . . . 424 LYS C . 51268 1 503 . 1 . 1 108 108 LYS CA C 13 52.765 0.037 . 1 . . . . . 424 LYS CA . 51268 1 504 . 1 . 1 108 108 LYS CB C 13 33.166 0.029 . 1 . . . . . 424 LYS CB . 51268 1 505 . 1 . 1 108 108 LYS N N 15 130.240 0.008 . 1 . . . . . 424 LYS N . 51268 1 506 . 1 . 1 109 109 LEU H H 1 7.156 0.002 . 1 . . . . . 425 LEU H . 51268 1 507 . 1 . 1 109 109 LEU C C 13 174.928 0.000 . 1 . . . . . 425 LEU C . 51268 1 508 . 1 . 1 109 109 LEU CA C 13 50.483 0.015 . 1 . . . . . 425 LEU CA . 51268 1 509 . 1 . 1 109 109 LEU CB C 13 41.300 0.000 . 1 . . . . . 425 LEU CB . 51268 1 510 . 1 . 1 109 109 LEU N N 15 125.126 0.010 . 1 . . . . . 425 LEU N . 51268 1 511 . 1 . 1 110 110 PRO C C 13 176.452 0.015 . 1 . . . . . 426 PRO C . 51268 1 512 . 1 . 1 110 110 PRO CA C 13 61.289 0.043 . 1 . . . . . 426 PRO CA . 51268 1 513 . 1 . 1 110 110 PRO CB C 13 31.052 0.034 . 1 . . . . . 426 PRO CB . 51268 1 514 . 1 . 1 111 111 ASP H H 1 8.575 0.002 . 1 . . . . . 427 ASP H . 51268 1 515 . 1 . 1 111 111 ASP C C 13 176.966 0.018 . 1 . . . . . 427 ASP C . 51268 1 516 . 1 . 1 111 111 ASP CA C 13 56.728 0.053 . 1 . . . . . 427 ASP CA . 51268 1 517 . 1 . 1 111 111 ASP CB C 13 39.596 0.061 . 1 . . . . . 427 ASP CB . 51268 1 518 . 1 . 1 111 111 ASP N N 15 119.367 0.008 . 1 . . . . . 427 ASP N . 51268 1 519 . 1 . 1 112 112 ASP H H 1 8.097 0.002 . 1 . . . . . 428 ASP H . 51268 1 520 . 1 . 1 112 112 ASP C C 13 174.648 0.023 . 1 . . . . . 428 ASP C . 51268 1 521 . 1 . 1 112 112 ASP CA C 13 51.927 0.034 . 1 . . . . . 428 ASP CA . 51268 1 522 . 1 . 1 112 112 ASP CB C 13 38.340 0.038 . 1 . . . . . 428 ASP CB . 51268 1 523 . 1 . 1 112 112 ASP N N 15 117.144 0.021 . 1 . . . . . 428 ASP N . 51268 1 524 . 1 . 1 113 113 PHE H H 1 6.860 0.001 . 1 . . . . . 429 PHE H . 51268 1 525 . 1 . 1 113 113 PHE C C 13 174.209 0.012 . 1 . . . . . 429 PHE C . 51268 1 526 . 1 . 1 113 113 PHE CA C 13 57.120 0.053 . 1 . . . . . 429 PHE CA . 51268 1 527 . 1 . 1 113 113 PHE CB C 13 40.324 0.038 . 1 . . . . . 429 PHE CB . 51268 1 528 . 1 . 1 113 113 PHE N N 15 119.635 0.011 . 1 . . . . . 429 PHE N . 51268 1 529 . 1 . 1 114 114 THR H H 1 7.732 0.002 . 1 . . . . . 430 THR H . 51268 1 530 . 1 . 1 114 114 THR C C 13 173.225 0.013 . 1 . . . . . 430 THR C . 51268 1 531 . 1 . 1 114 114 THR CA C 13 59.686 0.051 . 1 . . . . . 430 THR CA . 51268 1 532 . 1 . 1 114 114 THR CB C 13 69.495 0.023 . 1 . . . . . 430 THR CB . 51268 1 533 . 1 . 1 114 114 THR N N 15 124.412 0.012 . 1 . . . . . 430 THR N . 51268 1 534 . 1 . 1 115 115 GLY H H 1 8.128 0.002 . 1 . . . . . 431 GLY H . 51268 1 535 . 1 . 1 115 115 GLY C C 13 172.721 0.015 . 1 . . . . . 431 GLY C . 51268 1 536 . 1 . 1 115 115 GLY CA C 13 45.862 0.040 . 1 . . . . . 431 GLY CA . 51268 1 537 . 1 . 1 115 115 GLY N N 15 111.905 0.009 . 1 . . . . . 431 GLY N . 51268 1 538 . 1 . 1 116 116 CYS H H 1 9.176 0.002 . 1 . . . . . 432 CYS H . 51268 1 539 . 1 . 1 116 116 CYS C C 13 171.217 0.009 . 1 . . . . . 432 CYS C . 51268 1 540 . 1 . 1 116 116 CYS CA C 13 55.436 0.046 . 1 . . . . . 432 CYS CA . 51268 1 541 . 1 . 1 116 116 CYS CB C 13 50.478 0.030 . 1 . . . . . 432 CYS CB . 51268 1 542 . 1 . 1 116 116 CYS N N 15 115.731 0.008 . 1 . . . . . 432 CYS N . 51268 1 543 . 1 . 1 117 117 VAL H H 1 9.659 0.003 . 1 . . . . . 433 VAL H . 51268 1 544 . 1 . 1 117 117 VAL C C 13 173.658 0.007 . 1 . . . . . 433 VAL C . 51268 1 545 . 1 . 1 117 117 VAL CA C 13 62.786 0.057 . 1 . . . . . 433 VAL CA . 51268 1 546 . 1 . 1 117 117 VAL CB C 13 33.067 0.021 . 1 . . . . . 433 VAL CB . 51268 1 547 . 1 . 1 117 117 VAL N N 15 125.535 0.015 . 1 . . . . . 433 VAL N . 51268 1 548 . 1 . 1 118 118 ILE H H 1 8.820 0.003 . 1 . . . . . 434 ILE H . 51268 1 549 . 1 . 1 118 118 ILE C C 13 173.986 0.008 . 1 . . . . . 434 ILE C . 51268 1 550 . 1 . 1 118 118 ILE CA C 13 59.591 0.053 . 1 . . . . . 434 ILE CA . 51268 1 551 . 1 . 1 118 118 ILE CB C 13 40.047 0.042 . 1 . . . . . 434 ILE CB . 51268 1 552 . 1 . 1 118 118 ILE N N 15 129.689 0.018 . 1 . . . . . 434 ILE N . 51268 1 553 . 1 . 1 119 119 ALA H H 1 8.763 0.002 . 1 . . . . . 435 ALA H . 51268 1 554 . 1 . 1 119 119 ALA C C 13 177.391 0.015 . 1 . . . . . 435 ALA C . 51268 1 555 . 1 . 1 119 119 ALA CA C 13 50.160 0.020 . 1 . . . . . 435 ALA CA . 51268 1 556 . 1 . 1 119 119 ALA CB C 13 24.080 0.015 . 1 . . . . . 435 ALA CB . 51268 1 557 . 1 . 1 119 119 ALA N N 15 125.265 0.013 . 1 . . . . . 435 ALA N . 51268 1 558 . 1 . 1 120 120 TRP H H 1 8.913 0.002 . 1 . . . . . 436 TRP H . 51268 1 559 . 1 . 1 120 120 TRP C C 13 171.919 0.005 . 1 . . . . . 436 TRP C . 51268 1 560 . 1 . 1 120 120 TRP CA C 13 56.534 0.033 . 1 . . . . . 436 TRP CA . 51268 1 561 . 1 . 1 120 120 TRP CB C 13 32.982 0.032 . 1 . . . . . 436 TRP CB . 51268 1 562 . 1 . 1 120 120 TRP N N 15 119.274 0.021 . 1 . . . . . 436 TRP N . 51268 1 563 . 1 . 1 121 121 ASN H H 1 8.292 0.002 . 1 . . . . . 437 ASN H . 51268 1 564 . 1 . 1 121 121 ASN C C 13 175.785 0.015 . 1 . . . . . 437 ASN C . 51268 1 565 . 1 . 1 121 121 ASN CA C 13 53.570 0.033 . 1 . . . . . 437 ASN CA . 51268 1 566 . 1 . 1 121 121 ASN CB C 13 38.797 0.045 . 1 . . . . . 437 ASN CB . 51268 1 567 . 1 . 1 121 121 ASN N N 15 121.661 0.014 . 1 . . . . . 437 ASN N . 51268 1 568 . 1 . 1 122 122 SER H H 1 9.126 0.002 . 1 . . . . . 438 SER H . 51268 1 569 . 1 . 1 122 122 SER C C 13 176.575 0.027 . 1 . . . . . 438 SER C . 51268 1 570 . 1 . 1 122 122 SER CA C 13 56.444 0.007 . 1 . . . . . 438 SER CA . 51268 1 571 . 1 . 1 122 122 SER CB C 13 61.522 0.032 . 1 . . . . . 438 SER CB . 51268 1 572 . 1 . 1 122 122 SER N N 15 125.163 0.010 . 1 . . . . . 438 SER N . 51268 1 573 . 1 . 1 123 123 ASN H H 1 8.562 0.002 . 1 . . . . . 439 ASN H . 51268 1 574 . 1 . 1 123 123 ASN C C 13 176.528 0.018 . 1 . . . . . 439 ASN C . 51268 1 575 . 1 . 1 123 123 ASN CA C 13 56.824 0.038 . 1 . . . . . 439 ASN CA . 51268 1 576 . 1 . 1 123 123 ASN CB C 13 39.200 0.090 . 1 . . . . . 439 ASN CB . 51268 1 577 . 1 . 1 123 123 ASN N N 15 124.633 0.013 . 1 . . . . . 439 ASN N . 51268 1 578 . 1 . 1 124 124 ASN H H 1 8.441 0.001 . 1 . . . . . 440 ASN H . 51268 1 579 . 1 . 1 124 124 ASN C C 13 175.017 0.014 . 1 . . . . . 440 ASN C . 51268 1 580 . 1 . 1 124 124 ASN CA C 13 54.953 0.048 . 1 . . . . . 440 ASN CA . 51268 1 581 . 1 . 1 124 124 ASN CB C 13 36.565 0.022 . 1 . . . . . 440 ASN CB . 51268 1 582 . 1 . 1 124 124 ASN N N 15 112.433 0.012 . 1 . . . . . 440 ASN N . 51268 1 583 . 1 . 1 125 125 LEU H H 1 7.428 0.001 . 1 . . . . . 441 LEU H . 51268 1 584 . 1 . 1 125 125 LEU C C 13 178.239 0.027 . 1 . . . . . 441 LEU C . 51268 1 585 . 1 . 1 125 125 LEU CA C 13 55.572 0.073 . 1 . . . . . 441 LEU CA . 51268 1 586 . 1 . 1 125 125 LEU CB C 13 43.690 0.038 . 1 . . . . . 441 LEU CB . 51268 1 587 . 1 . 1 125 125 LEU N N 15 118.644 0.024 . 1 . . . . . 441 LEU N . 51268 1 588 . 1 . 1 126 126 ASP H H 1 8.246 0.002 . 1 . . . . . 442 ASP H . 51268 1 589 . 1 . 1 126 126 ASP C C 13 175.704 0.008 . 1 . . . . . 442 ASP C . 51268 1 590 . 1 . 1 126 126 ASP CA C 13 55.483 0.035 . 1 . . . . . 442 ASP CA . 51268 1 591 . 1 . 1 126 126 ASP CB C 13 42.644 0.052 . 1 . . . . . 442 ASP CB . 51268 1 592 . 1 . 1 126 126 ASP N N 15 115.250 0.020 . 1 . . . . . 442 ASP N . 51268 1 593 . 1 . 1 127 127 SER H H 1 7.252 0.001 . 1 . . . . . 443 SER H . 51268 1 594 . 1 . 1 127 127 SER C C 13 173.475 0.009 . 1 . . . . . 443 SER C . 51268 1 595 . 1 . 1 127 127 SER CA C 13 57.427 0.046 . 1 . . . . . 443 SER CA . 51268 1 596 . 1 . 1 127 127 SER CB C 13 63.835 0.010 . 1 . . . . . 443 SER CB . 51268 1 597 . 1 . 1 127 127 SER N N 15 114.953 0.018 . 1 . . . . . 443 SER N . 51268 1 598 . 1 . 1 128 128 LYS H H 1 7.510 0.002 . 1 . . . . . 444 LYS H . 51268 1 599 . 1 . 1 128 128 LYS C C 13 176.581 0.024 . 1 . . . . . 444 LYS C . 51268 1 600 . 1 . 1 128 128 LYS CA C 13 54.613 0.030 . 1 . . . . . 444 LYS CA . 51268 1 601 . 1 . 1 128 128 LYS CB C 13 35.157 0.027 . 1 . . . . . 444 LYS CB . 51268 1 602 . 1 . 1 128 128 LYS N N 15 119.658 0.019 . 1 . . . . . 444 LYS N . 51268 1 603 . 1 . 1 129 129 VAL H H 1 8.724 0.002 . 1 . . . . . 445 VAL H . 51268 1 604 . 1 . 1 129 129 VAL C C 13 177.325 0.000 . 1 . . . . . 445 VAL C . 51268 1 605 . 1 . 1 129 129 VAL CA C 13 64.926 0.035 . 1 . . . . . 445 VAL CA . 51268 1 606 . 1 . 1 129 129 VAL CB C 13 30.395 0.000 . 1 . . . . . 445 VAL CB . 51268 1 607 . 1 . 1 129 129 VAL N N 15 126.285 0.053 . 1 . . . . . 445 VAL N . 51268 1 608 . 1 . 1 130 130 GLY H H 1 8.837 0.002 . 1 . . . . . 446 GLY H . 51268 1 609 . 1 . 1 130 130 GLY C C 13 174.341 0.020 . 1 . . . . . 446 GLY C . 51268 1 610 . 1 . 1 130 130 GLY CA C 13 44.974 0.035 . 1 . . . . . 446 GLY CA . 51268 1 611 . 1 . 1 130 130 GLY N N 15 117.195 0.034 . 1 . . . . . 446 GLY N . 51268 1 612 . 1 . 1 131 131 GLY H H 1 8.225 0.001 . 1 . . . . . 447 GLY H . 51268 1 613 . 1 . 1 131 131 GLY C C 13 172.770 0.027 . 1 . . . . . 447 GLY C . 51268 1 614 . 1 . 1 131 131 GLY CA C 13 44.276 0.043 . 1 . . . . . 447 GLY CA . 51268 1 615 . 1 . 1 131 131 GLY N N 15 109.809 0.004 . 1 . . . . . 447 GLY N . 51268 1 616 . 1 . 1 132 132 ASN H H 1 8.129 0.002 . 1 . . . . . 448 ASN H . 51268 1 617 . 1 . 1 132 132 ASN C C 13 175.935 0.018 . 1 . . . . . 448 ASN C . 51268 1 618 . 1 . 1 132 132 ASN CA C 13 51.802 0.032 . 1 . . . . . 448 ASN CA . 51268 1 619 . 1 . 1 132 132 ASN CB C 13 38.077 0.019 . 1 . . . . . 448 ASN CB . 51268 1 620 . 1 . 1 132 132 ASN N N 15 121.219 0.042 . 1 . . . . . 448 ASN N . 51268 1 621 . 1 . 1 133 133 TYR H H 1 8.760 0.008 . 1 . . . . . 449 TYR H . 51268 1 622 . 1 . 1 133 133 TYR CA C 13 55.884 0.000 . 1 . . . . . 449 TYR CA . 51268 1 623 . 1 . 1 133 133 TYR N N 15 125.135 0.086 . 1 . . . . . 449 TYR N . 51268 1 624 . 1 . 1 135 135 TYR H H 1 7.847 0.007 . 1 . . . . . 451 TYR H . 51268 1 625 . 1 . 1 135 135 TYR C C 13 175.926 0.016 . 1 . . . . . 451 TYR C . 51268 1 626 . 1 . 1 135 135 TYR CA C 13 58.539 0.017 . 1 . . . . . 451 TYR CA . 51268 1 627 . 1 . 1 135 135 TYR CB C 13 38.521 0.062 . 1 . . . . . 451 TYR CB . 51268 1 628 . 1 . 1 135 135 TYR N N 15 118.363 0.055 . 1 . . . . . 451 TYR N . 51268 1 629 . 1 . 1 136 136 LEU H H 1 8.991 0.002 . 1 . . . . . 452 LEU H . 51268 1 630 . 1 . 1 136 136 LEU C C 13 176.323 0.034 . 1 . . . . . 452 LEU C . 51268 1 631 . 1 . 1 136 136 LEU CA C 13 53.937 0.045 . 1 . . . . . 452 LEU CA . 51268 1 632 . 1 . 1 136 136 LEU CB C 13 46.275 0.060 . 1 . . . . . 452 LEU CB . 51268 1 633 . 1 . 1 136 136 LEU N N 15 124.289 0.040 . 1 . . . . . 452 LEU N . 51268 1 634 . 1 . 1 137 137 TYR H H 1 8.467 0.002 . 1 . . . . . 453 TYR H . 51268 1 635 . 1 . 1 137 137 TYR C C 13 172.064 0.008 . 1 . . . . . 453 TYR C . 51268 1 636 . 1 . 1 137 137 TYR CA C 13 55.300 0.061 . 1 . . . . . 453 TYR CA . 51268 1 637 . 1 . 1 137 137 TYR CB C 13 40.423 0.027 . 1 . . . . . 453 TYR CB . 51268 1 638 . 1 . 1 137 137 TYR N N 15 116.016 0.030 . 1 . . . . . 453 TYR N . 51268 1 639 . 1 . 1 138 138 ARG H H 1 10.721 0.003 . 1 . . . . . 454 ARG H . 51268 1 640 . 1 . 1 138 138 ARG C C 13 175.615 0.011 . 1 . . . . . 454 ARG C . 51268 1 641 . 1 . 1 138 138 ARG CA C 13 56.275 0.048 . 1 . . . . . 454 ARG CA . 51268 1 642 . 1 . 1 138 138 ARG CB C 13 29.251 0.043 . 1 . . . . . 454 ARG CB . 51268 1 643 . 1 . 1 138 138 ARG N N 15 124.747 0.013 . 1 . . . . . 454 ARG N . 51268 1 644 . 1 . 1 139 139 LEU H H 1 8.267 0.002 . 1 . . . . . 455 LEU H . 51268 1 645 . 1 . 1 139 139 LEU C C 13 173.800 0.006 . 1 . . . . . 455 LEU C . 51268 1 646 . 1 . 1 139 139 LEU CA C 13 54.638 0.034 . 1 . . . . . 455 LEU CA . 51268 1 647 . 1 . 1 139 139 LEU CB C 13 43.768 0.016 . 1 . . . . . 455 LEU CB . 51268 1 648 . 1 . 1 139 139 LEU N N 15 127.295 0.019 . 1 . . . . . 455 LEU N . 51268 1 649 . 1 . 1 140 140 PHE H H 1 6.414 0.001 . 1 . . . . . 456 PHE H . 51268 1 650 . 1 . 1 140 140 PHE C C 13 174.007 0.011 . 1 . . . . . 456 PHE C . 51268 1 651 . 1 . 1 140 140 PHE CA C 13 54.609 0.020 . 1 . . . . . 456 PHE CA . 51268 1 652 . 1 . 1 140 140 PHE CB C 13 41.906 0.059 . 1 . . . . . 456 PHE CB . 51268 1 653 . 1 . 1 140 140 PHE N N 15 113.003 0.009 . 1 . . . . . 456 PHE N . 51268 1 654 . 1 . 1 141 141 ARG H H 1 6.994 0.001 . 1 . . . . . 457 ARG H . 51268 1 655 . 1 . 1 141 141 ARG C C 13 174.324 0.015 . 1 . . . . . 457 ARG C . 51268 1 656 . 1 . 1 141 141 ARG CA C 13 55.799 0.072 . 1 . . . . . 457 ARG CA . 51268 1 657 . 1 . 1 141 141 ARG CB C 13 32.574 0.043 . 1 . . . . . 457 ARG CB . 51268 1 658 . 1 . 1 141 141 ARG N N 15 121.130 0.011 . 1 . . . . . 457 ARG N . 51268 1 659 . 1 . 1 142 142 LYS H H 1 8.835 0.002 . 1 . . . . . 458 LYS H . 51268 1 660 . 1 . 1 142 142 LYS C C 13 175.799 0.009 . 1 . . . . . 458 LYS C . 51268 1 661 . 1 . 1 142 142 LYS CA C 13 58.267 0.067 . 1 . . . . . 458 LYS CA . 51268 1 662 . 1 . 1 142 142 LYS CB C 13 32.062 0.000 . 1 . . . . . 458 LYS CB . 51268 1 663 . 1 . 1 142 142 LYS N N 15 123.808 0.020 . 1 . . . . . 458 LYS N . 51268 1 664 . 1 . 1 143 143 SER H H 1 7.244 0.002 . 1 . . . . . 459 SER H . 51268 1 665 . 1 . 1 143 143 SER C C 13 173.749 0.006 . 1 . . . . . 459 SER C . 51268 1 666 . 1 . 1 143 143 SER CA C 13 56.165 0.025 . 1 . . . . . 459 SER CA . 51268 1 667 . 1 . 1 143 143 SER CB C 13 64.984 0.032 . 1 . . . . . 459 SER CB . 51268 1 668 . 1 . 1 143 143 SER N N 15 109.712 0.009 . 1 . . . . . 459 SER N . 51268 1 669 . 1 . 1 144 144 ASN H H 1 8.725 0.002 . 1 . . . . . 460 ASN H . 51268 1 670 . 1 . 1 144 144 ASN C C 13 177.107 0.016 . 1 . . . . . 460 ASN C . 51268 1 671 . 1 . 1 144 144 ASN CA C 13 52.696 0.031 . 1 . . . . . 460 ASN CA . 51268 1 672 . 1 . 1 144 144 ASN CB C 13 36.943 0.060 . 1 . . . . . 460 ASN CB . 51268 1 673 . 1 . 1 144 144 ASN N N 15 122.887 0.009 . 1 . . . . . 460 ASN N . 51268 1 674 . 1 . 1 145 145 LEU H H 1 8.904 0.001 . 1 . . . . . 461 LEU H . 51268 1 675 . 1 . 1 145 145 LEU C C 13 178.600 0.025 . 1 . . . . . 461 LEU C . 51268 1 676 . 1 . 1 145 145 LEU CA C 13 54.822 0.028 . 1 . . . . . 461 LEU CA . 51268 1 677 . 1 . 1 145 145 LEU CB C 13 42.138 0.044 . 1 . . . . . 461 LEU CB . 51268 1 678 . 1 . 1 145 145 LEU N N 15 122.172 0.018 . 1 . . . . . 461 LEU N . 51268 1 679 . 1 . 1 146 146 LYS H H 1 8.873 0.002 . 1 . . . . . 462 LYS H . 51268 1 680 . 1 . 1 146 146 LYS C C 13 173.820 0.000 . 1 . . . . . 462 LYS C . 51268 1 681 . 1 . 1 146 146 LYS CA C 13 54.344 0.060 . 1 . . . . . 462 LYS CA . 51268 1 682 . 1 . 1 146 146 LYS CB C 13 29.586 0.000 . 1 . . . . . 462 LYS CB . 51268 1 683 . 1 . 1 146 146 LYS N N 15 122.529 0.010 . 1 . . . . . 462 LYS N . 51268 1 684 . 1 . 1 147 147 PRO C C 13 177.384 0.005 . 1 . . . . . 463 PRO C . 51268 1 685 . 1 . 1 147 147 PRO CA C 13 62.861 0.042 . 1 . . . . . 463 PRO CA . 51268 1 686 . 1 . 1 147 147 PRO CB C 13 29.713 0.076 . 1 . . . . . 463 PRO CB . 51268 1 687 . 1 . 1 148 148 PHE H H 1 8.314 0.002 . 1 . . . . . 464 PHE H . 51268 1 688 . 1 . 1 148 148 PHE C C 13 173.856 0.006 . 1 . . . . . 464 PHE C . 51268 1 689 . 1 . 1 148 148 PHE CA C 13 58.584 0.055 . 1 . . . . . 464 PHE CA . 51268 1 690 . 1 . 1 148 148 PHE CB C 13 35.048 0.040 . 1 . . . . . 464 PHE CB . 51268 1 691 . 1 . 1 148 148 PHE N N 15 117.412 0.007 . 1 . . . . . 464 PHE N . 51268 1 692 . 1 . 1 149 149 GLU H H 1 8.061 0.002 . 1 . . . . . 465 GLU H . 51268 1 693 . 1 . 1 149 149 GLU C C 13 175.498 0.010 . 1 . . . . . 465 GLU C . 51268 1 694 . 1 . 1 149 149 GLU CA C 13 56.330 0.042 . 1 . . . . . 465 GLU CA . 51268 1 695 . 1 . 1 149 149 GLU CB C 13 30.579 0.044 . 1 . . . . . 465 GLU CB . 51268 1 696 . 1 . 1 149 149 GLU N N 15 122.011 0.014 . 1 . . . . . 465 GLU N . 51268 1 697 . 1 . 1 150 150 ARG H H 1 8.483 0.002 . 1 . . . . . 466 ARG H . 51268 1 698 . 1 . 1 150 150 ARG C C 13 174.717 0.018 . 1 . . . . . 466 ARG C . 51268 1 699 . 1 . 1 150 150 ARG CA C 13 54.506 0.032 . 1 . . . . . 466 ARG CA . 51268 1 700 . 1 . 1 150 150 ARG CB C 13 33.054 0.033 . 1 . . . . . 466 ARG CB . 51268 1 701 . 1 . 1 150 150 ARG N N 15 128.324 0.013 . 1 . . . . . 466 ARG N . 51268 1 702 . 1 . 1 151 151 ASP H H 1 8.996 0.002 . 1 . . . . . 467 ASP H . 51268 1 703 . 1 . 1 151 151 ASP C C 13 176.168 0.017 . 1 . . . . . 467 ASP C . 51268 1 704 . 1 . 1 151 151 ASP CA C 13 52.219 0.033 . 1 . . . . . 467 ASP CA . 51268 1 705 . 1 . 1 151 151 ASP CB C 13 41.837 0.059 . 1 . . . . . 467 ASP CB . 51268 1 706 . 1 . 1 151 151 ASP N N 15 128.644 0.012 . 1 . . . . . 467 ASP N . 51268 1 707 . 1 . 1 152 152 ILE H H 1 8.544 0.001 . 1 . . . . . 468 ILE H . 51268 1 708 . 1 . 1 152 152 ILE C C 13 176.201 0.000 . 1 . . . . . 468 ILE C . 51268 1 709 . 1 . 1 152 152 ILE CA C 13 59.560 0.024 . 1 . . . . . 468 ILE CA . 51268 1 710 . 1 . 1 152 152 ILE CB C 13 36.838 0.028 . 1 . . . . . 468 ILE CB . 51268 1 711 . 1 . 1 152 152 ILE N N 15 117.746 0.011 . 1 . . . . . 468 ILE N . 51268 1 712 . 1 . 1 153 153 SER H H 1 8.618 0.002 . 1 . . . . . 469 SER H . 51268 1 713 . 1 . 1 153 153 SER C C 13 175.872 0.011 . 1 . . . . . 469 SER C . 51268 1 714 . 1 . 1 153 153 SER CA C 13 59.203 0.037 . 1 . . . . . 469 SER CA . 51268 1 715 . 1 . 1 153 153 SER CB C 13 63.912 0.023 . 1 . . . . . 469 SER CB . 51268 1 716 . 1 . 1 153 153 SER N N 15 120.460 0.011 . 1 . . . . . 469 SER N . 51268 1 717 . 1 . 1 154 154 THR H H 1 8.764 0.002 . 1 . . . . . 470 THR H . 51268 1 718 . 1 . 1 154 154 THR C C 13 173.594 0.006 . 1 . . . . . 470 THR C . 51268 1 719 . 1 . 1 154 154 THR CA C 13 59.343 0.057 . 1 . . . . . 470 THR CA . 51268 1 720 . 1 . 1 154 154 THR CB C 13 68.135 0.039 . 1 . . . . . 470 THR CB . 51268 1 721 . 1 . 1 154 154 THR N N 15 113.704 0.007 . 1 . . . . . 470 THR N . 51268 1 722 . 1 . 1 155 155 GLU H H 1 8.100 0.002 . 1 . . . . . 471 GLU H . 51268 1 723 . 1 . 1 155 155 GLU C C 13 176.477 0.023 . 1 . . . . . 471 GLU C . 51268 1 724 . 1 . 1 155 155 GLU CA C 13 55.397 0.036 . 1 . . . . . 471 GLU CA . 51268 1 725 . 1 . 1 155 155 GLU CB C 13 29.591 0.039 . 1 . . . . . 471 GLU CB . 51268 1 726 . 1 . 1 155 155 GLU N N 15 122.820 0.016 . 1 . . . . . 471 GLU N . 51268 1 727 . 1 . 1 156 156 ILE H H 1 8.261 0.002 . 1 . . . . . 472 ILE H . 51268 1 728 . 1 . 1 156 156 ILE C C 13 175.502 0.008 . 1 . . . . . 472 ILE C . 51268 1 729 . 1 . 1 156 156 ILE CA C 13 59.977 0.033 . 1 . . . . . 472 ILE CA . 51268 1 730 . 1 . 1 156 156 ILE CB C 13 34.834 0.037 . 1 . . . . . 472 ILE CB . 51268 1 731 . 1 . 1 156 156 ILE N N 15 123.789 0.009 . 1 . . . . . 472 ILE N . 51268 1 732 . 1 . 1 157 157 TYR H H 1 9.132 0.002 . 1 . . . . . 473 TYR H . 51268 1 733 . 1 . 1 157 157 TYR C C 13 173.104 0.022 . 1 . . . . . 473 TYR C . 51268 1 734 . 1 . 1 157 157 TYR CA C 13 57.666 0.024 . 1 . . . . . 473 TYR CA . 51268 1 735 . 1 . 1 157 157 TYR CB C 13 38.392 0.019 . 1 . . . . . 473 TYR CB . 51268 1 736 . 1 . 1 157 157 TYR N N 15 130.260 0.009 . 1 . . . . . 473 TYR N . 51268 1 737 . 1 . 1 158 158 GLN H H 1 7.796 0.002 . 1 . . . . . 474 GLN H . 51268 1 738 . 1 . 1 158 158 GLN C C 13 173.373 0.014 . 1 . . . . . 474 GLN C . 51268 1 739 . 1 . 1 158 158 GLN CA C 13 54.389 0.063 . 1 . . . . . 474 GLN CA . 51268 1 740 . 1 . 1 158 158 GLN CB C 13 27.711 0.026 . 1 . . . . . 474 GLN CB . 51268 1 741 . 1 . 1 158 158 GLN N N 15 130.462 0.007 . 1 . . . . . 474 GLN N . 51268 1 742 . 1 . 1 159 159 ALA H H 1 8.108 0.004 . 1 . . . . . 475 ALA H . 51268 1 743 . 1 . 1 159 159 ALA C C 13 177.668 0.010 . 1 . . . . . 475 ALA C . 51268 1 744 . 1 . 1 159 159 ALA CA C 13 51.719 0.065 . 1 . . . . . 475 ALA CA . 51268 1 745 . 1 . 1 159 159 ALA CB C 13 18.955 0.076 . 1 . . . . . 475 ALA CB . 51268 1 746 . 1 . 1 159 159 ALA N N 15 130.172 0.012 . 1 . . . . . 475 ALA N . 51268 1 747 . 1 . 1 160 160 GLY H H 1 7.590 0.002 . 1 . . . . . 476 GLY H . 51268 1 748 . 1 . 1 160 160 GLY C C 13 174.297 0.000 . 1 . . . . . 476 GLY C . 51268 1 749 . 1 . 1 160 160 GLY CA C 13 43.780 0.007 . 1 . . . . . 476 GLY CA . 51268 1 750 . 1 . 1 160 160 GLY N N 15 107.818 0.017 . 1 . . . . . 476 GLY N . 51268 1 751 . 1 . 1 162 162 THR H H 1 7.452 0.002 . 1 . . . . . 478 THR H . 51268 1 752 . 1 . 1 162 162 THR N N 15 117.951 0.007 . 1 . . . . . 478 THR N . 51268 1 753 . 1 . 1 163 163 PRO C C 13 177.517 0.006 . 1 . . . . . 479 PRO C . 51268 1 754 . 1 . 1 163 163 PRO CA C 13 62.085 0.006 . 1 . . . . . 479 PRO CA . 51268 1 755 . 1 . 1 163 163 PRO CB C 13 31.243 0.092 . 1 . . . . . 479 PRO CB . 51268 1 756 . 1 . 1 164 164 CYS H H 1 8.395 0.002 . 1 . . . . . 480 CYS H . 51268 1 757 . 1 . 1 164 164 CYS C C 13 176.034 0.017 . 1 . . . . . 480 CYS C . 51268 1 758 . 1 . 1 164 164 CYS CA C 13 54.754 0.033 . 1 . . . . . 480 CYS CA . 51268 1 759 . 1 . 1 164 164 CYS CB C 13 39.413 0.039 . 1 . . . . . 480 CYS CB . 51268 1 760 . 1 . 1 164 164 CYS N N 15 119.917 0.007 . 1 . . . . . 480 CYS N . 51268 1 761 . 1 . 1 165 165 ASN H H 1 8.689 0.002 . 1 . . . . . 481 ASN H . 51268 1 762 . 1 . 1 165 165 ASN C C 13 175.307 0.006 . 1 . . . . . 481 ASN C . 51268 1 763 . 1 . 1 165 165 ASN CA C 13 53.575 0.055 . 1 . . . . . 481 ASN CA . 51268 1 764 . 1 . 1 165 165 ASN CB C 13 37.289 0.031 . 1 . . . . . 481 ASN CB . 51268 1 765 . 1 . 1 165 165 ASN N N 15 117.780 0.012 . 1 . . . . . 481 ASN N . 51268 1 766 . 1 . 1 166 166 GLY H H 1 8.195 0.002 . 1 . . . . . 482 GLY H . 51268 1 767 . 1 . 1 166 166 GLY C C 13 173.693 0.008 . 1 . . . . . 482 GLY C . 51268 1 768 . 1 . 1 166 166 GLY CA C 13 45.473 0.035 . 1 . . . . . 482 GLY CA . 51268 1 769 . 1 . 1 166 166 GLY N N 15 103.201 0.008 . 1 . . . . . 482 GLY N . 51268 1 770 . 1 . 1 167 167 VAL H H 1 7.386 0.002 . 1 . . . . . 483 VAL H . 51268 1 771 . 1 . 1 167 167 VAL C C 13 175.068 0.015 . 1 . . . . . 483 VAL C . 51268 1 772 . 1 . 1 167 167 VAL CA C 13 60.280 0.060 . 1 . . . . . 483 VAL CA . 51268 1 773 . 1 . 1 167 167 VAL CB C 13 33.892 0.068 . 1 . . . . . 483 VAL CB . 51268 1 774 . 1 . 1 167 167 VAL N N 15 118.873 0.010 . 1 . . . . . 483 VAL N . 51268 1 775 . 1 . 1 168 168 GLU H H 1 8.335 0.002 . 1 . . . . . 484 GLU H . 51268 1 776 . 1 . 1 168 168 GLU C C 13 176.447 0.020 . 1 . . . . . 484 GLU C . 51268 1 777 . 1 . 1 168 168 GLU CA C 13 56.057 0.045 . 1 . . . . . 484 GLU CA . 51268 1 778 . 1 . 1 168 168 GLU CB C 13 30.243 0.047 . 1 . . . . . 484 GLU CB . 51268 1 779 . 1 . 1 168 168 GLU N N 15 124.172 0.012 . 1 . . . . . 484 GLU N . 51268 1 780 . 1 . 1 169 169 GLY H H 1 8.678 0.002 . 1 . . . . . 485 GLY H . 51268 1 781 . 1 . 1 169 169 GLY C C 13 173.464 0.005 . 1 . . . . . 485 GLY C . 51268 1 782 . 1 . 1 169 169 GLY CA C 13 44.798 0.045 . 1 . . . . . 485 GLY CA . 51268 1 783 . 1 . 1 169 169 GLY N N 15 110.360 0.012 . 1 . . . . . 485 GLY N . 51268 1 784 . 1 . 1 170 170 PHE H H 1 8.597 0.003 . 1 . . . . . 486 PHE H . 51268 1 785 . 1 . 1 170 170 PHE C C 13 176.568 0.022 . 1 . . . . . 486 PHE C . 51268 1 786 . 1 . 1 170 170 PHE CA C 13 59.126 0.049 . 1 . . . . . 486 PHE CA . 51268 1 787 . 1 . 1 170 170 PHE CB C 13 37.451 0.022 . 1 . . . . . 486 PHE CB . 51268 1 788 . 1 . 1 170 170 PHE N N 15 125.991 0.023 . 1 . . . . . 486 PHE N . 51268 1 789 . 1 . 1 171 171 ASN H H 1 8.183 0.002 . 1 . . . . . 487 ASN H . 51268 1 790 . 1 . 1 171 171 ASN C C 13 173.015 0.014 . 1 . . . . . 487 ASN C . 51268 1 791 . 1 . 1 171 171 ASN CA C 13 53.682 0.100 . 1 . . . . . 487 ASN CA . 51268 1 792 . 1 . 1 171 171 ASN CB C 13 36.881 0.067 . 1 . . . . . 487 ASN CB . 51268 1 793 . 1 . 1 171 171 ASN N N 15 120.358 0.020 . 1 . . . . . 487 ASN N . 51268 1 794 . 1 . 1 172 172 CYS H H 1 7.229 0.002 . 1 . . . . . 488 CYS H . 51268 1 795 . 1 . 1 172 172 CYS C C 13 173.941 0.004 . 1 . . . . . 488 CYS C . 51268 1 796 . 1 . 1 172 172 CYS CA C 13 55.919 0.054 . 1 . . . . . 488 CYS CA . 51268 1 797 . 1 . 1 172 172 CYS CB C 13 44.200 0.067 . 1 . . . . . 488 CYS CB . 51268 1 798 . 1 . 1 172 172 CYS N N 15 120.604 0.005 . 1 . . . . . 488 CYS N . 51268 1 799 . 1 . 1 173 173 TYR H H 1 8.388 0.001 . 1 . . . . . 489 TYR H . 51268 1 800 . 1 . 1 173 173 TYR C C 13 176.303 0.015 . 1 . . . . . 489 TYR C . 51268 1 801 . 1 . 1 173 173 TYR CA C 13 55.006 0.042 . 1 . . . . . 489 TYR CA . 51268 1 802 . 1 . 1 173 173 TYR CB C 13 40.744 0.034 . 1 . . . . . 489 TYR CB . 51268 1 803 . 1 . 1 173 173 TYR N N 15 121.448 0.055 . 1 . . . . . 489 TYR N . 51268 1 804 . 1 . 1 174 174 PHE H H 1 9.580 0.002 . 1 . . . . . 490 PHE H . 51268 1 805 . 1 . 1 174 174 PHE C C 13 177.191 0.000 . 1 . . . . . 490 PHE C . 51268 1 806 . 1 . 1 174 174 PHE CA C 13 56.931 0.005 . 1 . . . . . 490 PHE CA . 51268 1 807 . 1 . 1 174 174 PHE CB C 13 38.501 0.000 . 1 . . . . . 490 PHE CB . 51268 1 808 . 1 . 1 174 174 PHE N N 15 129.465 0.006 . 1 . . . . . 490 PHE N . 51268 1 809 . 1 . 1 175 175 PRO C C 13 174.712 0.000 . 1 . . . . . 491 PRO C . 51268 1 810 . 1 . 1 175 175 PRO CA C 13 65.016 0.011 . 1 . . . . . 491 PRO CA . 51268 1 811 . 1 . 1 175 175 PRO CB C 13 32.035 0.000 . 1 . . . . . 491 PRO CB . 51268 1 812 . 1 . 1 176 176 LEU H H 1 5.979 0.002 . 1 . . . . . 492 LEU H . 51268 1 813 . 1 . 1 176 176 LEU C C 13 175.368 0.009 . 1 . . . . . 492 LEU C . 51268 1 814 . 1 . 1 176 176 LEU CA C 13 52.046 0.072 . 1 . . . . . 492 LEU CA . 51268 1 815 . 1 . 1 176 176 LEU CB C 13 42.857 0.026 . 1 . . . . . 492 LEU CB . 51268 1 816 . 1 . 1 176 176 LEU N N 15 116.822 0.020 . 1 . . . . . 492 LEU N . 51268 1 817 . 1 . 1 177 177 GLN H H 1 8.473 0.002 . 1 . . . . . 493 GLN H . 51268 1 818 . 1 . 1 177 177 GLN C C 13 173.096 0.012 . 1 . . . . . 493 GLN C . 51268 1 819 . 1 . 1 177 177 GLN CA C 13 52.805 0.076 . 1 . . . . . 493 GLN CA . 51268 1 820 . 1 . 1 177 177 GLN CB C 13 31.914 0.030 . 1 . . . . . 493 GLN CB . 51268 1 821 . 1 . 1 177 177 GLN N N 15 121.533 0.012 . 1 . . . . . 493 GLN N . 51268 1 822 . 1 . 1 178 178 SER H H 1 8.407 0.003 . 1 . . . . . 494 SER H . 51268 1 823 . 1 . 1 178 178 SER C C 13 177.312 0.016 . 1 . . . . . 494 SER C . 51268 1 824 . 1 . 1 178 178 SER CA C 13 57.016 0.076 . 1 . . . . . 494 SER CA . 51268 1 825 . 1 . 1 178 178 SER CB C 13 63.954 0.021 . 1 . . . . . 494 SER CB . 51268 1 826 . 1 . 1 178 178 SER N N 15 116.231 0.015 . 1 . . . . . 494 SER N . 51268 1 827 . 1 . 1 179 179 TYR H H 1 8.416 0.003 . 1 . . . . . 495 TYR H . 51268 1 828 . 1 . 1 179 179 TYR C C 13 177.784 0.014 . 1 . . . . . 495 TYR C . 51268 1 829 . 1 . 1 179 179 TYR CA C 13 60.777 0.088 . 1 . . . . . 495 TYR CA . 51268 1 830 . 1 . 1 179 179 TYR CB C 13 38.219 0.075 . 1 . . . . . 495 TYR CB . 51268 1 831 . 1 . 1 179 179 TYR N N 15 124.578 0.032 . 1 . . . . . 495 TYR N . 51268 1 832 . 1 . 1 180 180 GLY H H 1 7.943 0.004 . 1 . . . . . 496 GLY H . 51268 1 833 . 1 . 1 180 180 GLY C C 13 175.321 0.008 . 1 . . . . . 496 GLY C . 51268 1 834 . 1 . 1 180 180 GLY CA C 13 46.489 0.010 . 1 . . . . . 496 GLY CA . 51268 1 835 . 1 . 1 180 180 GLY N N 15 106.607 0.030 . 1 . . . . . 496 GLY N . 51268 1 836 . 1 . 1 181 181 PHE H H 1 6.892 0.006 . 1 . . . . . 497 PHE H . 51268 1 837 . 1 . 1 181 181 PHE C C 13 176.323 0.029 . 1 . . . . . 497 PHE C . 51268 1 838 . 1 . 1 181 181 PHE CA C 13 58.850 0.050 . 1 . . . . . 497 PHE CA . 51268 1 839 . 1 . 1 181 181 PHE CB C 13 38.805 0.010 . 1 . . . . . 497 PHE CB . 51268 1 840 . 1 . 1 181 181 PHE N N 15 117.546 0.028 . 1 . . . . . 497 PHE N . 51268 1 841 . 1 . 1 182 182 GLN H H 1 7.730 0.002 . 1 . . . . . 498 GLN H . 51268 1 842 . 1 . 1 182 182 GLN C C 13 175.439 0.000 . 1 . . . . . 498 GLN C . 51268 1 843 . 1 . 1 182 182 GLN CA C 13 53.079 0.015 . 1 . . . . . 498 GLN CA . 51268 1 844 . 1 . 1 182 182 GLN CB C 13 29.936 0.000 . 1 . . . . . 498 GLN CB . 51268 1 845 . 1 . 1 182 182 GLN N N 15 123.109 0.018 . 1 . . . . . 498 GLN N . 51268 1 846 . 1 . 1 183 183 PRO C C 13 176.909 0.013 . 1 . . . . . 499 PRO C . 51268 1 847 . 1 . 1 183 183 PRO CA C 13 64.328 0.010 . 1 . . . . . 499 PRO CA . 51268 1 848 . 1 . 1 183 183 PRO CB C 13 30.941 0.000 . 1 . . . . . 499 PRO CB . 51268 1 849 . 1 . 1 184 184 THR H H 1 7.012 0.002 . 1 . . . . . 500 THR H . 51268 1 850 . 1 . 1 184 184 THR C C 13 174.758 0.034 . 1 . . . . . 500 THR C . 51268 1 851 . 1 . 1 184 184 THR CA C 13 60.572 0.085 . 1 . . . . . 500 THR CA . 51268 1 852 . 1 . 1 184 184 THR CB C 13 68.257 0.027 . 1 . . . . . 500 THR CB . 51268 1 853 . 1 . 1 184 184 THR N N 15 104.367 0.027 . 1 . . . . . 500 THR N . 51268 1 854 . 1 . 1 185 185 ASN H H 1 7.521 0.002 . 1 . . . . . 501 ASN H . 51268 1 855 . 1 . 1 185 185 ASN C C 13 176.114 0.017 . 1 . . . . . 501 ASN C . 51268 1 856 . 1 . 1 185 185 ASN CA C 13 52.855 0.047 . 1 . . . . . 501 ASN CA . 51268 1 857 . 1 . 1 185 185 ASN CB C 13 38.735 0.033 . 1 . . . . . 501 ASN CB . 51268 1 858 . 1 . 1 185 185 ASN N N 15 122.031 0.026 . 1 . . . . . 501 ASN N . 51268 1 859 . 1 . 1 186 186 GLY H H 1 8.646 0.001 . 1 . . . . . 502 GLY H . 51268 1 860 . 1 . 1 186 186 GLY C C 13 175.933 0.009 . 1 . . . . . 502 GLY C . 51268 1 861 . 1 . 1 186 186 GLY CA C 13 44.602 0.022 . 1 . . . . . 502 GLY CA . 51268 1 862 . 1 . 1 186 186 GLY N N 15 108.410 0.011 . 1 . . . . . 502 GLY N . 51268 1 863 . 1 . 1 187 187 VAL H H 1 8.388 0.002 . 1 . . . . . 503 VAL H . 51268 1 864 . 1 . 1 187 187 VAL C C 13 177.859 0.008 . 1 . . . . . 503 VAL C . 51268 1 865 . 1 . 1 187 187 VAL CA C 13 66.250 0.059 . 1 . . . . . 503 VAL CA . 51268 1 866 . 1 . 1 187 187 VAL CB C 13 30.900 0.042 . 1 . . . . . 503 VAL CB . 51268 1 867 . 1 . 1 187 187 VAL N N 15 120.452 0.033 . 1 . . . . . 503 VAL N . 51268 1 868 . 1 . 1 188 188 GLY H H 1 8.622 0.003 . 1 . . . . . 504 GLY H . 51268 1 869 . 1 . 1 188 188 GLY C C 13 174.353 0.018 . 1 . . . . . 504 GLY C . 51268 1 870 . 1 . 1 188 188 GLY CA C 13 45.547 0.036 . 1 . . . . . 504 GLY CA . 51268 1 871 . 1 . 1 188 188 GLY N N 15 107.340 0.011 . 1 . . . . . 504 GLY N . 51268 1 872 . 1 . 1 189 189 TYR H H 1 8.062 0.002 . 1 . . . . . 505 TYR H . 51268 1 873 . 1 . 1 189 189 TYR C C 13 175.623 0.012 . 1 . . . . . 505 TYR C . 51268 1 874 . 1 . 1 189 189 TYR CA C 13 56.637 0.059 . 1 . . . . . 505 TYR CA . 51268 1 875 . 1 . 1 189 189 TYR CB C 13 38.386 0.026 . 1 . . . . . 505 TYR CB . 51268 1 876 . 1 . 1 189 189 TYR N N 15 117.445 0.020 . 1 . . . . . 505 TYR N . 51268 1 877 . 1 . 1 190 190 GLN H H 1 7.468 0.002 . 1 . . . . . 506 GLN H . 51268 1 878 . 1 . 1 190 190 GLN C C 13 172.654 0.000 . 1 . . . . . 506 GLN C . 51268 1 879 . 1 . 1 190 190 GLN CA C 13 53.857 0.013 . 1 . . . . . 506 GLN CA . 51268 1 880 . 1 . 1 190 190 GLN CB C 13 27.059 0.000 . 1 . . . . . 506 GLN CB . 51268 1 881 . 1 . 1 190 190 GLN N N 15 123.363 0.027 . 1 . . . . . 506 GLN N . 51268 1 882 . 1 . 1 191 191 PRO C C 13 174.530 0.000 . 1 . . . . . 507 PRO C . 51268 1 883 . 1 . 1 191 191 PRO CA C 13 62.415 0.031 . 1 . . . . . 507 PRO CA . 51268 1 884 . 1 . 1 191 191 PRO CB C 13 28.003 0.056 . 1 . . . . . 507 PRO CB . 51268 1 885 . 1 . 1 192 192 TYR H H 1 8.682 0.002 . 1 . . . . . 508 TYR H . 51268 1 886 . 1 . 1 192 192 TYR C C 13 174.430 0.000 . 1 . . . . . 508 TYR C . 51268 1 887 . 1 . 1 192 192 TYR CA C 13 55.797 0.037 . 1 . . . . . 508 TYR CA . 51268 1 888 . 1 . 1 192 192 TYR CB C 13 39.049 0.019 . 1 . . . . . 508 TYR CB . 51268 1 889 . 1 . 1 192 192 TYR N N 15 121.320 0.020 . 1 . . . . . 508 TYR N . 51268 1 890 . 1 . 1 193 193 ARG H H 1 7.297 0.001 . 1 . . . . . 509 ARG H . 51268 1 891 . 1 . 1 193 193 ARG C C 13 173.746 0.011 . 1 . . . . . 509 ARG C . 51268 1 892 . 1 . 1 193 193 ARG CA C 13 55.116 0.111 . 1 . . . . . 509 ARG CA . 51268 1 893 . 1 . 1 193 193 ARG CB C 13 29.098 0.069 . 1 . . . . . 509 ARG CB . 51268 1 894 . 1 . 1 193 193 ARG N N 15 121.954 0.016 . 1 . . . . . 509 ARG N . 51268 1 895 . 1 . 1 194 194 VAL H H 1 7.890 0.002 . 1 . . . . . 510 VAL H . 51268 1 896 . 1 . 1 194 194 VAL C C 13 174.814 0.016 . 1 . . . . . 510 VAL C . 51268 1 897 . 1 . 1 194 194 VAL CA C 13 59.202 0.019 . 1 . . . . . 510 VAL CA . 51268 1 898 . 1 . 1 194 194 VAL CB C 13 32.912 0.042 . 1 . . . . . 510 VAL CB . 51268 1 899 . 1 . 1 194 194 VAL N N 15 120.641 0.033 . 1 . . . . . 510 VAL N . 51268 1 900 . 1 . 1 195 195 VAL H H 1 8.992 0.002 . 1 . . . . . 511 VAL H . 51268 1 901 . 1 . 1 195 195 VAL C C 13 174.171 0.012 . 1 . . . . . 511 VAL C . 51268 1 902 . 1 . 1 195 195 VAL CA C 13 59.504 0.091 . 1 . . . . . 511 VAL CA . 51268 1 903 . 1 . 1 195 195 VAL CB C 13 34.192 0.040 . 1 . . . . . 511 VAL CB . 51268 1 904 . 1 . 1 195 195 VAL N N 15 123.934 0.015 . 1 . . . . . 511 VAL N . 51268 1 905 . 1 . 1 196 196 VAL H H 1 9.213 0.002 . 1 . . . . . 512 VAL H . 51268 1 906 . 1 . 1 196 196 VAL C C 13 177.315 0.015 . 1 . . . . . 512 VAL C . 51268 1 907 . 1 . 1 196 196 VAL CA C 13 60.112 0.110 . 1 . . . . . 512 VAL CA . 51268 1 908 . 1 . 1 196 196 VAL CB C 13 33.238 0.051 . 1 . . . . . 512 VAL CB . 51268 1 909 . 1 . 1 196 196 VAL N N 15 127.155 0.010 . 1 . . . . . 512 VAL N . 51268 1 910 . 1 . 1 197 197 LEU H H 1 9.278 0.002 . 1 . . . . . 513 LEU H . 51268 1 911 . 1 . 1 197 197 LEU C C 13 175.249 0.008 . 1 . . . . . 513 LEU C . 51268 1 912 . 1 . 1 197 197 LEU CA C 13 51.838 0.081 . 1 . . . . . 513 LEU CA . 51268 1 913 . 1 . 1 197 197 LEU CB C 13 42.875 0.029 . 1 . . . . . 513 LEU CB . 51268 1 914 . 1 . 1 197 197 LEU N N 15 128.648 0.011 . 1 . . . . . 513 LEU N . 51268 1 915 . 1 . 1 198 198 SER H H 1 9.003 0.002 . 1 . . . . . 514 SER H . 51268 1 916 . 1 . 1 198 198 SER C C 13 173.125 0.015 . 1 . . . . . 514 SER C . 51268 1 917 . 1 . 1 198 198 SER CA C 13 57.091 0.071 . 1 . . . . . 514 SER CA . 51268 1 918 . 1 . 1 198 198 SER CB C 13 64.678 0.034 . 1 . . . . . 514 SER CB . 51268 1 919 . 1 . 1 198 198 SER N N 15 117.712 0.019 . 1 . . . . . 514 SER N . 51268 1 920 . 1 . 1 199 199 PHE H H 1 7.574 0.003 . 1 . . . . . 515 PHE H . 51268 1 921 . 1 . 1 199 199 PHE C C 13 174.567 0.024 . 1 . . . . . 515 PHE C . 51268 1 922 . 1 . 1 199 199 PHE CA C 13 55.484 0.032 . 1 . . . . . 515 PHE CA . 51268 1 923 . 1 . 1 199 199 PHE CB C 13 38.448 0.037 . 1 . . . . . 515 PHE CB . 51268 1 924 . 1 . 1 199 199 PHE N N 15 122.595 0.019 . 1 . . . . . 515 PHE N . 51268 1 925 . 1 . 1 200 200 GLU H H 1 8.269 0.002 . 1 . . . . . 516 GLU H . 51268 1 926 . 1 . 1 200 200 GLU C C 13 174.594 0.022 . 1 . . . . . 516 GLU C . 51268 1 927 . 1 . 1 200 200 GLU CA C 13 55.373 0.054 . 1 . . . . . 516 GLU CA . 51268 1 928 . 1 . 1 200 200 GLU CB C 13 32.554 0.021 . 1 . . . . . 516 GLU CB . 51268 1 929 . 1 . 1 200 200 GLU N N 15 124.763 0.018 . 1 . . . . . 516 GLU N . 51268 1 930 . 1 . 1 201 201 LEU H H 1 9.019 0.002 . 1 . . . . . 517 LEU H . 51268 1 931 . 1 . 1 201 201 LEU C C 13 175.311 0.015 . 1 . . . . . 517 LEU C . 51268 1 932 . 1 . 1 201 201 LEU CA C 13 54.081 0.057 . 1 . . . . . 517 LEU CA . 51268 1 933 . 1 . 1 201 201 LEU CB C 13 42.696 0.057 . 1 . . . . . 517 LEU CB . 51268 1 934 . 1 . 1 201 201 LEU N N 15 131.537 0.017 . 1 . . . . . 517 LEU N . 51268 1 935 . 1 . 1 202 202 LEU H H 1 8.435 0.002 . 1 . . . . . 518 LEU H . 51268 1 936 . 1 . 1 202 202 LEU C C 13 176.650 0.000 . 1 . . . . . 518 LEU C . 51268 1 937 . 1 . 1 202 202 LEU CA C 13 53.010 0.021 . 1 . . . . . 518 LEU CA . 51268 1 938 . 1 . 1 202 202 LEU N N 15 125.171 0.013 . 1 . . . . . 518 LEU N . 51268 1 939 . 1 . 1 205 205 PRO C C 13 176.001 0.000 . 1 . . . . . 521 PRO C . 51268 1 940 . 1 . 1 205 205 PRO CA C 13 63.213 0.000 . 1 . . . . . 521 PRO CA . 51268 1 941 . 1 . 1 206 206 ALA H H 1 8.376 0.003 . 1 . . . . . 522 ALA H . 51268 1 942 . 1 . 1 206 206 ALA C C 13 177.592 0.017 . 1 . . . . . 522 ALA C . 51268 1 943 . 1 . 1 206 206 ALA CA C 13 51.999 0.076 . 1 . . . . . 522 ALA CA . 51268 1 944 . 1 . 1 206 206 ALA CB C 13 18.199 0.028 . 1 . . . . . 522 ALA CB . 51268 1 945 . 1 . 1 206 206 ALA N N 15 126.237 0.019 . 1 . . . . . 522 ALA N . 51268 1 946 . 1 . 1 207 207 THR H H 1 7.749 0.004 . 1 . . . . . 523 THR H . 51268 1 947 . 1 . 1 207 207 THR C C 13 174.219 0.014 . 1 . . . . . 523 THR C . 51268 1 948 . 1 . 1 207 207 THR CA C 13 61.744 0.035 . 1 . . . . . 523 THR CA . 51268 1 949 . 1 . 1 207 207 THR CB C 13 70.400 0.079 . 1 . . . . . 523 THR CB . 51268 1 950 . 1 . 1 207 207 THR N N 15 110.591 0.024 . 1 . . . . . 523 THR N . 51268 1 951 . 1 . 1 208 208 VAL H H 1 8.276 0.009 . 1 . . . . . 524 VAL H . 51268 1 952 . 1 . 1 208 208 VAL C C 13 176.810 0.031 . 1 . . . . . 524 VAL C . 51268 1 953 . 1 . 1 208 208 VAL CA C 13 61.248 0.088 . 1 . . . . . 524 VAL CA . 51268 1 954 . 1 . 1 208 208 VAL CB C 13 32.566 0.002 . 1 . . . . . 524 VAL CB . 51268 1 955 . 1 . 1 208 208 VAL N N 15 123.576 0.041 . 1 . . . . . 524 VAL N . 51268 1 956 . 1 . 1 209 209 CYS H H 1 7.986 0.004 . 1 . . . . . 525 CYS H . 51268 1 957 . 1 . 1 209 209 CYS C C 13 173.976 0.009 . 1 . . . . . 525 CYS C . 51268 1 958 . 1 . 1 209 209 CYS CA C 13 54.465 0.029 . 1 . . . . . 525 CYS CA . 51268 1 959 . 1 . 1 209 209 CYS CB C 13 47.391 0.052 . 1 . . . . . 525 CYS CB . 51268 1 960 . 1 . 1 209 209 CYS N N 15 125.585 0.014 . 1 . . . . . 525 CYS N . 51268 1 961 . 1 . 1 210 210 GLY H H 1 7.841 0.007 . 1 . . . . . 526 GLY H . 51268 1 962 . 1 . 1 210 210 GLY C C 13 172.700 0.000 . 1 . . . . . 526 GLY C . 51268 1 963 . 1 . 1 210 210 GLY CA C 13 44.426 0.007 . 1 . . . . . 526 GLY CA . 51268 1 964 . 1 . 1 210 210 GLY N N 15 107.240 0.032 . 1 . . . . . 526 GLY N . 51268 1 965 . 1 . 1 217 217 LEU H H 1 7.896 0.003 . 1 . . . . . 533 LEU H . 51268 1 966 . 1 . 1 217 217 LEU C C 13 177.175 0.020 . 1 . . . . . 533 LEU C . 51268 1 967 . 1 . 1 217 217 LEU CA C 13 55.058 0.039 . 1 . . . . . 533 LEU CA . 51268 1 968 . 1 . 1 217 217 LEU CB C 13 41.454 0.000 . 1 . . . . . 533 LEU CB . 51268 1 969 . 1 . 1 217 217 LEU N N 15 122.461 0.007 . 1 . . . . . 533 LEU N . 51268 1 970 . 1 . 1 218 218 VAL H H 1 7.834 0.002 . 1 . . . . . 534 VAL H . 51268 1 971 . 1 . 1 218 218 VAL C C 13 176.103 0.020 . 1 . . . . . 534 VAL C . 51268 1 972 . 1 . 1 218 218 VAL CA C 13 61.992 0.057 . 1 . . . . . 534 VAL CA . 51268 1 973 . 1 . 1 218 218 VAL CB C 13 31.721 0.010 . 1 . . . . . 534 VAL CB . 51268 1 974 . 1 . 1 218 218 VAL N N 15 121.265 0.024 . 1 . . . . . 534 VAL N . 51268 1 975 . 1 . 1 219 219 LYS H H 1 8.160 0.002 . 1 . . . . . 535 LYS H . 51268 1 976 . 1 . 1 219 219 LYS C C 13 176.178 0.000 . 1 . . . . . 535 LYS C . 51268 1 977 . 1 . 1 219 219 LYS CA C 13 55.842 0.071 . 1 . . . . . 535 LYS CA . 51268 1 978 . 1 . 1 219 219 LYS N N 15 125.242 0.028 . 1 . . . . . 535 LYS N . 51268 1 979 . 1 . 1 222 222 SER H H 1 8.207 0.002 . 1 . . . . . 538 SER H . 51268 1 980 . 1 . 1 222 222 SER C C 13 174.281 0.007 . 1 . . . . . 538 SER C . 51268 1 981 . 1 . 1 222 222 SER CA C 13 57.989 0.051 . 1 . . . . . 538 SER CA . 51268 1 982 . 1 . 1 222 222 SER CB C 13 63.133 0.079 . 1 . . . . . 538 SER CB . 51268 1 983 . 1 . 1 222 222 SER N N 15 117.493 0.037 . 1 . . . . . 538 SER N . 51268 1 984 . 1 . 1 223 223 VAL H H 1 7.857 0.002 . 1 . . . . . 539 VAL H . 51268 1 985 . 1 . 1 223 223 VAL C C 13 175.416 0.014 . 1 . . . . . 539 VAL C . 51268 1 986 . 1 . 1 223 223 VAL CA C 13 61.502 0.050 . 1 . . . . . 539 VAL CA . 51268 1 987 . 1 . 1 223 223 VAL CB C 13 32.053 0.099 . 1 . . . . . 539 VAL CB . 51268 1 988 . 1 . 1 223 223 VAL N N 15 120.629 0.020 . 1 . . . . . 539 VAL N . 51268 1 989 . 1 . 1 224 224 ASN H H 1 8.149 0.002 . 1 . . . . . 540 ASN H . 51268 1 990 . 1 . 1 224 224 ASN C C 13 173.626 0.004 . 1 . . . . . 540 ASN C . 51268 1 991 . 1 . 1 224 224 ASN CA C 13 52.892 0.026 . 1 . . . . . 540 ASN CA . 51268 1 992 . 1 . 1 224 224 ASN CB C 13 38.786 0.020 . 1 . . . . . 540 ASN CB . 51268 1 993 . 1 . 1 224 224 ASN N N 15 122.039 0.018 . 1 . . . . . 540 ASN N . 51268 1 994 . 1 . 1 225 225 PHE H H 1 7.525 0.002 . 1 . . . . . 541 PHE H . 51268 1 995 . 1 . 1 225 225 PHE C C 13 180.036 0.000 . 1 . . . . . 541 PHE C . 51268 1 996 . 1 . 1 225 225 PHE CA C 13 58.734 0.027 . 1 . . . . . 541 PHE CA . 51268 1 997 . 1 . 1 225 225 PHE CB C 13 39.320 0.000 . 1 . . . . . 541 PHE CB . 51268 1 998 . 1 . 1 225 225 PHE N N 15 125.776 0.014 . 1 . . . . . 541 PHE N . 51268 1 stop_ save_