data_50627 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50627 _Entry.Title ; Backbone chemical shift assignments for the D2 translational isoform of the human glucocorticoid receptor ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-12-09 _Entry.Accession_date 2020-12-09 _Entry.Last_release_date 2020-12-09 _Entry.Original_release_date 2020-12-09 _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 ; Assigned chemical shifts for the D2 translational isoform of the human glucocorticoid receptor, residues 331-525; includes the disordered NTD beginning at residue 331 (translation start site for D2 isoform), the DNA-binding domain (residues 420-501) and the disordered hinge (502-525). ; _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 Emily Grasso . M. . 0000-0003-0014-4365 50627 2 Ananya Majumdar . . . . 50627 3 James Wrabl . O. . . 50627 4 Dominique Frueh . P. . . 50627 5 Vincent Hilser . J. . . 50627 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Hilser group' . 50627 2 . 'Frueh group' . 50627 3 . 'Biomolecular NMR Center' . 50627 4 . 'Johns Hopkins University' . 50627 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50627 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 433 50627 '15N chemical shifts' 171 50627 '1H chemical shifts' 171 50627 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2021-06-18 2020-12-09 update BMRB 'update entry citation' 50627 1 . . 2021-05-07 2020-12-09 original author 'original release' 50627 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50603 'assignments for the isolated DBD of GR (420-501)' 50627 BMRB 50626 'assignments for the D3 translational isoform of GR (336-525)' 50627 BMRB 50628 'assignments for the D1 translational isoform of GR (316-525)' 50627 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50627 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33901472 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Conserved allosteric ensembles in a disordered protein using TROSY/Anti-TROSY R 2-filtered spectroscopy ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biophys. J.' _Citation.Journal_name_full . _Citation.Journal_volume 120 _Citation.Journal_issue 12 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 2498 _Citation.Page_last 2510 _Citation.Year 2021 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Emily Grasso . M. . . 50627 1 2 Ananya Majumdar . . . . 50627 1 3 James Wrabl . O. . . 50627 1 4 Dominique Frueh . P. . . 50627 1 5 Vincent Hilser . J. . . 50627 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50627 _Assembly.ID 1 _Assembly.Name 'D2DBD monomer' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 2 _Assembly.Non_standard_bonds yes _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 protein 1 $entity_1 . . yes native no no . 'polypeptide chain' . 50627 1 2 'zinc 1' 2 $entity_ZN . . no native no no . structural 'first zinc finger spans residues 421-441' 50627 1 3 'zinc 2' 2 $entity_ZN . . no native no no . structural 'second zinc finger spans residues 457-476' 50627 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 coordination single . 1 . 1 CYS 94 94 SG . 2 . 2 ZN 1 1 ZN . . . 421 C SG . . . Zn1 . Zn 50627 1 2 coordination single . 1 . 1 CYS 97 97 SG . 2 . 2 ZN 1 1 ZN . . . 424 C SG . . . Zn1 . Zn 50627 1 3 coordination single . 1 . 1 CYS 111 111 SG . 2 . 2 ZN 1 1 ZN . . . 438 C SG . . . Zn1 . Zn 50627 1 4 coordination single . 1 . 1 CYS 114 114 SG . 2 . 2 ZN 1 1 ZN . . . 441 C SG . . . Zn1 . Zn 50627 1 5 coordination single . 1 . 1 CYS 130 130 SG . 3 . 2 ZN 1 1 ZN . . . 457 C SG . . . Zn2 . Zn 50627 1 6 coordination single . 1 . 1 CYS 136 136 SG . 3 . 2 ZN 1 1 ZN . . . 463 C SG . . . Zn2 . Zn 50627 1 7 coordination single . 1 . 1 CYS 146 146 SG . 3 . 2 ZN 1 1 ZN . . . 473 C SG . . . Zn2 . Zn 50627 1 8 coordination single . 1 . 1 CYS 149 149 SG . 3 . 2 ZN 1 1 ZN . . . 476 C SG . . . Zn2 . Zn 50627 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'DNA binding' 50627 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50627 _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 ; GSHMYHYDMNTASLSQQQDQ KPIFNVIPPIPVGSENWNRC QGSGDDNLTSLGTLNFPGRT VFSNGYSSPSMRPDVSSPPS SSSTATTGPPPKLCLVCSDE ASGCHYGVLTCGSCKVFFKR AVEGQHNYLCAGRNDCIIDK IRRKNCPACRYRKCLQAGMN LEARKTKKKIKGIQQATTGV SQETSENPGNKTIVPATL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; The initial 3 amino acids remain after cleavage of N-terminal his tag; residue 331 is the initial M in the sequence. ; _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 198 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free and other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'DNA binding, transcription factor, stress response, zinc binding' 50627 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 1 328 GLY . 50627 1 2 329 SER . 50627 1 3 330 HIS . 50627 1 4 331 MET . 50627 1 5 332 TYR . 50627 1 6 333 HIS . 50627 1 7 334 TYR . 50627 1 8 335 ASP . 50627 1 9 336 MET . 50627 1 10 337 ASN . 50627 1 11 338 THR . 50627 1 12 339 ALA . 50627 1 13 340 SER . 50627 1 14 341 LEU . 50627 1 15 342 SER . 50627 1 16 343 GLN . 50627 1 17 344 GLN . 50627 1 18 345 GLN . 50627 1 19 346 ASP . 50627 1 20 347 GLN . 50627 1 21 348 LYS . 50627 1 22 349 PRO . 50627 1 23 350 ILE . 50627 1 24 351 PHE . 50627 1 25 352 ASN . 50627 1 26 353 VAL . 50627 1 27 354 ILE . 50627 1 28 355 PRO . 50627 1 29 356 PRO . 50627 1 30 357 ILE . 50627 1 31 358 PRO . 50627 1 32 359 VAL . 50627 1 33 360 GLY . 50627 1 34 361 SER . 50627 1 35 362 GLU . 50627 1 36 363 ASN . 50627 1 37 364 TRP . 50627 1 38 365 ASN . 50627 1 39 366 ARG . 50627 1 40 367 CYS . 50627 1 41 368 GLN . 50627 1 42 369 GLY . 50627 1 43 370 SER . 50627 1 44 371 GLY . 50627 1 45 372 ASP . 50627 1 46 373 ASP . 50627 1 47 374 ASN . 50627 1 48 375 LEU . 50627 1 49 376 THR . 50627 1 50 377 SER . 50627 1 51 378 LEU . 50627 1 52 379 GLY . 50627 1 53 380 THR . 50627 1 54 381 LEU . 50627 1 55 382 ASN . 50627 1 56 383 PHE . 50627 1 57 384 PRO . 50627 1 58 385 GLY . 50627 1 59 386 ARG . 50627 1 60 387 THR . 50627 1 61 388 VAL . 50627 1 62 389 PHE . 50627 1 63 390 SER . 50627 1 64 391 ASN . 50627 1 65 392 GLY . 50627 1 66 393 TYR . 50627 1 67 394 SER . 50627 1 68 395 SER . 50627 1 69 396 PRO . 50627 1 70 397 SER . 50627 1 71 398 MET . 50627 1 72 399 ARG . 50627 1 73 400 PRO . 50627 1 74 401 ASP . 50627 1 75 402 VAL . 50627 1 76 403 SER . 50627 1 77 404 SER . 50627 1 78 405 PRO . 50627 1 79 406 PRO . 50627 1 80 407 SER . 50627 1 81 408 SER . 50627 1 82 409 SER . 50627 1 83 410 SER . 50627 1 84 411 THR . 50627 1 85 412 ALA . 50627 1 86 413 THR . 50627 1 87 414 THR . 50627 1 88 415 GLY . 50627 1 89 416 PRO . 50627 1 90 417 PRO . 50627 1 91 418 PRO . 50627 1 92 419 LYS . 50627 1 93 420 LEU . 50627 1 94 421 CYS . 50627 1 95 422 LEU . 50627 1 96 423 VAL . 50627 1 97 424 CYS . 50627 1 98 425 SER . 50627 1 99 426 ASP . 50627 1 100 427 GLU . 50627 1 101 428 ALA . 50627 1 102 429 SER . 50627 1 103 430 GLY . 50627 1 104 431 CYS . 50627 1 105 432 HIS . 50627 1 106 433 TYR . 50627 1 107 434 GLY . 50627 1 108 435 VAL . 50627 1 109 436 LEU . 50627 1 110 437 THR . 50627 1 111 438 CYS . 50627 1 112 439 GLY . 50627 1 113 440 SER . 50627 1 114 441 CYS . 50627 1 115 442 LYS . 50627 1 116 443 VAL . 50627 1 117 444 PHE . 50627 1 118 445 PHE . 50627 1 119 446 LYS . 50627 1 120 447 ARG . 50627 1 121 448 ALA . 50627 1 122 449 VAL . 50627 1 123 450 GLU . 50627 1 124 451 GLY . 50627 1 125 452 GLN . 50627 1 126 453 HIS . 50627 1 127 454 ASN . 50627 1 128 455 TYR . 50627 1 129 456 LEU . 50627 1 130 457 CYS . 50627 1 131 458 ALA . 50627 1 132 459 GLY . 50627 1 133 460 ARG . 50627 1 134 461 ASN . 50627 1 135 462 ASP . 50627 1 136 463 CYS . 50627 1 137 464 ILE . 50627 1 138 465 ILE . 50627 1 139 466 ASP . 50627 1 140 467 LYS . 50627 1 141 468 ILE . 50627 1 142 469 ARG . 50627 1 143 470 ARG . 50627 1 144 471 LYS . 50627 1 145 472 ASN . 50627 1 146 473 CYS . 50627 1 147 474 PRO . 50627 1 148 475 ALA . 50627 1 149 476 CYS . 50627 1 150 477 ARG . 50627 1 151 478 TYR . 50627 1 152 479 ARG . 50627 1 153 480 LYS . 50627 1 154 481 CYS . 50627 1 155 482 LEU . 50627 1 156 483 GLN . 50627 1 157 484 ALA . 50627 1 158 485 GLY . 50627 1 159 486 MET . 50627 1 160 487 ASN . 50627 1 161 488 LEU . 50627 1 162 489 GLU . 50627 1 163 490 ALA . 50627 1 164 491 ARG . 50627 1 165 492 LYS . 50627 1 166 493 THR . 50627 1 167 494 LYS . 50627 1 168 495 LYS . 50627 1 169 496 LYS . 50627 1 170 497 ILE . 50627 1 171 498 LYS . 50627 1 172 499 GLY . 50627 1 173 500 ILE . 50627 1 174 501 GLN . 50627 1 175 502 GLN . 50627 1 176 503 ALA . 50627 1 177 504 THR . 50627 1 178 505 THR . 50627 1 179 506 GLY . 50627 1 180 507 VAL . 50627 1 181 508 SER . 50627 1 182 509 GLN . 50627 1 183 510 GLU . 50627 1 184 511 THR . 50627 1 185 512 SER . 50627 1 186 513 GLU . 50627 1 187 514 ASN . 50627 1 188 515 PRO . 50627 1 189 516 GLY . 50627 1 190 517 ASN . 50627 1 191 518 LYS . 50627 1 192 519 THR . 50627 1 193 520 ILE . 50627 1 194 521 VAL . 50627 1 195 522 PRO . 50627 1 196 523 ALA . 50627 1 197 524 THR . 50627 1 198 525 LEU . 50627 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 50627 1 . SER 2 2 50627 1 . HIS 3 3 50627 1 . MET 4 4 50627 1 . TYR 5 5 50627 1 . HIS 6 6 50627 1 . TYR 7 7 50627 1 . ASP 8 8 50627 1 . MET 9 9 50627 1 . ASN 10 10 50627 1 . THR 11 11 50627 1 . ALA 12 12 50627 1 . SER 13 13 50627 1 . LEU 14 14 50627 1 . SER 15 15 50627 1 . GLN 16 16 50627 1 . GLN 17 17 50627 1 . GLN 18 18 50627 1 . ASP 19 19 50627 1 . GLN 20 20 50627 1 . LYS 21 21 50627 1 . PRO 22 22 50627 1 . ILE 23 23 50627 1 . PHE 24 24 50627 1 . ASN 25 25 50627 1 . VAL 26 26 50627 1 . ILE 27 27 50627 1 . PRO 28 28 50627 1 . PRO 29 29 50627 1 . ILE 30 30 50627 1 . PRO 31 31 50627 1 . VAL 32 32 50627 1 . GLY 33 33 50627 1 . SER 34 34 50627 1 . GLU 35 35 50627 1 . ASN 36 36 50627 1 . TRP 37 37 50627 1 . ASN 38 38 50627 1 . ARG 39 39 50627 1 . CYS 40 40 50627 1 . GLN 41 41 50627 1 . GLY 42 42 50627 1 . SER 43 43 50627 1 . GLY 44 44 50627 1 . ASP 45 45 50627 1 . ASP 46 46 50627 1 . ASN 47 47 50627 1 . LEU 48 48 50627 1 . THR 49 49 50627 1 . SER 50 50 50627 1 . LEU 51 51 50627 1 . GLY 52 52 50627 1 . THR 53 53 50627 1 . LEU 54 54 50627 1 . ASN 55 55 50627 1 . PHE 56 56 50627 1 . PRO 57 57 50627 1 . GLY 58 58 50627 1 . ARG 59 59 50627 1 . THR 60 60 50627 1 . VAL 61 61 50627 1 . PHE 62 62 50627 1 . SER 63 63 50627 1 . ASN 64 64 50627 1 . GLY 65 65 50627 1 . TYR 66 66 50627 1 . SER 67 67 50627 1 . SER 68 68 50627 1 . PRO 69 69 50627 1 . SER 70 70 50627 1 . MET 71 71 50627 1 . ARG 72 72 50627 1 . PRO 73 73 50627 1 . ASP 74 74 50627 1 . VAL 75 75 50627 1 . SER 76 76 50627 1 . SER 77 77 50627 1 . PRO 78 78 50627 1 . PRO 79 79 50627 1 . SER 80 80 50627 1 . SER 81 81 50627 1 . SER 82 82 50627 1 . SER 83 83 50627 1 . THR 84 84 50627 1 . ALA 85 85 50627 1 . THR 86 86 50627 1 . THR 87 87 50627 1 . GLY 88 88 50627 1 . PRO 89 89 50627 1 . PRO 90 90 50627 1 . PRO 91 91 50627 1 . LYS 92 92 50627 1 . LEU 93 93 50627 1 . CYS 94 94 50627 1 . LEU 95 95 50627 1 . VAL 96 96 50627 1 . CYS 97 97 50627 1 . SER 98 98 50627 1 . ASP 99 99 50627 1 . GLU 100 100 50627 1 . ALA 101 101 50627 1 . SER 102 102 50627 1 . GLY 103 103 50627 1 . CYS 104 104 50627 1 . HIS 105 105 50627 1 . TYR 106 106 50627 1 . GLY 107 107 50627 1 . VAL 108 108 50627 1 . LEU 109 109 50627 1 . THR 110 110 50627 1 . CYS 111 111 50627 1 . GLY 112 112 50627 1 . SER 113 113 50627 1 . CYS 114 114 50627 1 . LYS 115 115 50627 1 . VAL 116 116 50627 1 . PHE 117 117 50627 1 . PHE 118 118 50627 1 . LYS 119 119 50627 1 . ARG 120 120 50627 1 . ALA 121 121 50627 1 . VAL 122 122 50627 1 . GLU 123 123 50627 1 . GLY 124 124 50627 1 . GLN 125 125 50627 1 . HIS 126 126 50627 1 . ASN 127 127 50627 1 . TYR 128 128 50627 1 . LEU 129 129 50627 1 . CYS 130 130 50627 1 . ALA 131 131 50627 1 . GLY 132 132 50627 1 . ARG 133 133 50627 1 . ASN 134 134 50627 1 . ASP 135 135 50627 1 . CYS 136 136 50627 1 . ILE 137 137 50627 1 . ILE 138 138 50627 1 . ASP 139 139 50627 1 . LYS 140 140 50627 1 . ILE 141 141 50627 1 . ARG 142 142 50627 1 . ARG 143 143 50627 1 . LYS 144 144 50627 1 . ASN 145 145 50627 1 . CYS 146 146 50627 1 . PRO 147 147 50627 1 . ALA 148 148 50627 1 . CYS 149 149 50627 1 . ARG 150 150 50627 1 . TYR 151 151 50627 1 . ARG 152 152 50627 1 . LYS 153 153 50627 1 . CYS 154 154 50627 1 . LEU 155 155 50627 1 . GLN 156 156 50627 1 . ALA 157 157 50627 1 . GLY 158 158 50627 1 . MET 159 159 50627 1 . ASN 160 160 50627 1 . LEU 161 161 50627 1 . GLU 162 162 50627 1 . ALA 163 163 50627 1 . ARG 164 164 50627 1 . LYS 165 165 50627 1 . THR 166 166 50627 1 . LYS 167 167 50627 1 . LYS 168 168 50627 1 . LYS 169 169 50627 1 . ILE 170 170 50627 1 . LYS 171 171 50627 1 . GLY 172 172 50627 1 . ILE 173 173 50627 1 . GLN 174 174 50627 1 . GLN 175 175 50627 1 . ALA 176 176 50627 1 . THR 177 177 50627 1 . THR 178 178 50627 1 . GLY 179 179 50627 1 . VAL 180 180 50627 1 . SER 181 181 50627 1 . GLN 182 182 50627 1 . GLU 183 183 50627 1 . THR 184 184 50627 1 . SER 185 185 50627 1 . GLU 186 186 50627 1 . ASN 187 187 50627 1 . PRO 188 188 50627 1 . GLY 189 189 50627 1 . ASN 190 190 50627 1 . LYS 191 191 50627 1 . THR 192 192 50627 1 . ILE 193 193 50627 1 . VAL 194 194 50627 1 . PRO 195 195 50627 1 . ALA 196 196 50627 1 . THR 197 197 50627 1 . LEU 198 198 50627 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 50627 _Entity.ID 2 _Entity.BMRB_code ZN _Entity.Name entity_ZN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 65.409 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'ZINC ION' BMRB 50627 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 50627 2 ZN 'Three letter code' 50627 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 ZN $chem_comp_ZN 50627 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50627 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 50627 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 50627 _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 . . pj411 . . . 50627 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 50627 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZN _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Zn/q+2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Zn/q+2 InChI InChI 1.03 50627 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 50627 ZN [Zn++] SMILES CACTVS 3.341 50627 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 50627 ZN [Zn+2] SMILES ACDLabs 10.04 50627 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 50627 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50627 ZN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID zinc 'SYSTEMATIC NAME' ACDLabs 10.04 50627 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 50627 ZN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID ZN ZN ZN ZN . ZN . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 50627 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50627 _Sample.ID 1 _Sample.Name 'GR D2DBD' _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 150 uM {15N,13C}-D2DBD, 10% D2O, 20 mM Na2HPO4, pH 7.0, 100 mM NaCl, 5 mM TCEP; samples were thoroughly purged of oxygen under nitrogen and argon, stored in Shigemi tubes to minimize oxidation of zinc fingers. ; _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 'D2DBD monomer' '[U-13C; U-15N]' . . 1 $entity_1 . . 150 . . uM . . . . 50627 1 2 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 50627 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 50627 1 4 TCEP 'natural abundance' . . . . . . 5 . . mM . . . . 50627 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 50627 1 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 50627 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 50627 _Sample_condition_list.ID 1 _Sample_condition_list.Name GR_conditions _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' 0.16 . M 50627 1 pH 7.0 . pH 50627 1 pressure 1 . atm 50627 1 temperature 293 . K 50627 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50627 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 50627 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50627 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50627 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50627 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50627 3 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 50627 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'JHU Biomolecular NMR Facility 800 MHz magnet' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50627 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N TROSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50627 1 2 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50627 1 3 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50627 1 4 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50627 1 stop_ save_ save_computing_platform_1 _Computing_platform.Sf_category computing_platform _Computing_platform.Sf_framecode computing_platform_1 _Computing_platform.Entry_ID 50627 _Computing_platform.ID 1 _Computing_platform.Name NMRbox _Computing_platform.Reference_ID . _Computing_platform.Site . _Computing_platform.Site_reference_ID . _Computing_platform.Details 'Programs installed on NMRbox were used to process NUS data.' 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 50627 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name d2dbd_reference _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 methanol protons . . . . ppm 0 external indirect . . . . . . 50627 1 H 1 methanol protons . . . . ppm 0 external direct 1 . . . . . 50627 1 N 15 methanol protons . . . . ppm 0 external indirect . . . . . . 50627 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 50627 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name d2dbd_assignments _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N TROSY' . . . 50627 1 2 '3D HNCO' . . . 50627 1 3 '3D HNCA' . . . 50627 1 4 '3D HNCACB' . . . 50627 1 stop_ loop_ _Systematic_chem_shift_offset.Type _Systematic_chem_shift_offset.Atom_type _Systematic_chem_shift_offset.Atom_isotope_number _Systematic_chem_shift_offset.Val _Systematic_chem_shift_offset.Val_err _Systematic_chem_shift_offset.Entry_ID _Systematic_chem_shift_offset.Assigned_chem_shift_list_ID 'TROSY offset' 'amide nitrogens' . . . 50627 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 . . 50627 1 2 $software_2 . . 50627 1 3 $software_3 . . 50627 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 4 4 MET C C 13 175.533 0.00 . . . . . . . 331 MET C . 50627 1 2 . 1 . 1 5 5 TYR H H 1 8.249 0.00 . . . . . . . 332 TYR H . 50627 1 3 . 1 . 1 5 5 TYR CA C 13 57.576 0.00 . . . . . . . 332 TYR CA . 50627 1 4 . 1 . 1 5 5 TYR CB C 13 39.015 0.00 . . . . . . . 332 TYR CB . 50627 1 5 . 1 . 1 5 5 TYR N N 15 121.662 0.04 . . . . . . . 332 TYR N . 50627 1 6 . 1 . 1 6 6 HIS H H 1 8.101 0.00 . . . . . . . 333 HIS H . 50627 1 7 . 1 . 1 6 6 HIS C C 13 174.343 0.00 . . . . . . . 333 HIS C . 50627 1 8 . 1 . 1 6 6 HIS CA C 13 55.928 0.00 . . . . . . . 333 HIS CA . 50627 1 9 . 1 . 1 6 6 HIS CB C 13 30.782 0.00 . . . . . . . 333 HIS CB . 50627 1 10 . 1 . 1 6 6 HIS N N 15 122.311 0.00 . . . . . . . 333 HIS N . 50627 1 11 . 1 . 1 7 7 TYR H H 1 7.890 0.00 . . . . . . . 334 TYR H . 50627 1 12 . 1 . 1 7 7 TYR C C 13 175.008 0.00 . . . . . . . 334 TYR C . 50627 1 13 . 1 . 1 7 7 TYR CA C 13 57.760 0.00 . . . . . . . 334 TYR CA . 50627 1 14 . 1 . 1 7 7 TYR CB C 13 38.770 0.01 . . . . . . . 334 TYR CB . 50627 1 15 . 1 . 1 7 7 TYR N N 15 122.348 0.01 . . . . . . . 334 TYR N . 50627 1 16 . 1 . 1 8 8 ASP H H 1 8.253 0.00 . . . . . . . 335 ASP H . 50627 1 17 . 1 . 1 8 8 ASP C C 13 176.098 0.00 . . . . . . . 335 ASP C . 50627 1 18 . 1 . 1 8 8 ASP CA C 13 53.901 0.01 . . . . . . . 335 ASP CA . 50627 1 19 . 1 . 1 8 8 ASP CB C 13 41.341 0.01 . . . . . . . 335 ASP CB . 50627 1 20 . 1 . 1 8 8 ASP N N 15 122.920 0.01 . . . . . . . 335 ASP N . 50627 1 21 . 1 . 1 9 9 MET H H 1 8.254 0.00 . . . . . . . 336 MET H . 50627 1 22 . 1 . 1 9 9 MET C C 13 176.378 0.00 . . . . . . . 336 MET C . 50627 1 23 . 1 . 1 9 9 MET CA C 13 56.059 0.01 . . . . . . . 336 MET CA . 50627 1 24 . 1 . 1 9 9 MET CB C 13 32.346 0.12 . . . . . . . 336 MET CB . 50627 1 25 . 1 . 1 9 9 MET N N 15 121.748 0.02 . . . . . . . 336 MET N . 50627 1 26 . 1 . 1 10 10 ASN H H 1 8.477 0.00 . . . . . . . 337 ASN H . 50627 1 27 . 1 . 1 10 10 ASN C C 13 175.807 0.00 . . . . . . . 337 ASN C . 50627 1 28 . 1 . 1 10 10 ASN CA C 13 53.804 0.01 . . . . . . . 337 ASN CA . 50627 1 29 . 1 . 1 10 10 ASN CB C 13 38.695 0.00 . . . . . . . 337 ASN CB . 50627 1 30 . 1 . 1 10 10 ASN N N 15 119.568 0.04 . . . . . . . 337 ASN N . 50627 1 31 . 1 . 1 11 11 THR H H 1 7.968 0.00 . . . . . . . 338 THR H . 50627 1 32 . 1 . 1 11 11 THR C C 13 174.788 0.00 . . . . . . . 338 THR C . 50627 1 33 . 1 . 1 11 11 THR CA C 13 62.478 0.01 . . . . . . . 338 THR CA . 50627 1 34 . 1 . 1 11 11 THR CB C 13 69.497 0.03 . . . . . . . 338 THR CB . 50627 1 35 . 1 . 1 11 11 THR N N 15 114.614 0.02 . . . . . . . 338 THR N . 50627 1 36 . 1 . 1 12 12 ALA H H 1 8.186 0.00 . . . . . . . 339 ALA H . 50627 1 37 . 1 . 1 12 12 ALA C C 13 178.037 0.00 . . . . . . . 339 ALA C . 50627 1 38 . 1 . 1 12 12 ALA CA C 13 53.083 0.00 . . . . . . . 339 ALA CA . 50627 1 39 . 1 . 1 12 12 ALA CB C 13 18.909 0.05 . . . . . . . 339 ALA CB . 50627 1 40 . 1 . 1 12 12 ALA N N 15 126.502 0.01 . . . . . . . 339 ALA N . 50627 1 41 . 1 . 1 13 13 SER H H 1 8.129 0.00 . . . . . . . 340 SER H . 50627 1 42 . 1 . 1 13 13 SER C C 13 174.893 0.00 . . . . . . . 340 SER C . 50627 1 43 . 1 . 1 13 13 SER CA C 13 58.556 0.00 . . . . . . . 340 SER CA . 50627 1 44 . 1 . 1 13 13 SER CB C 13 63.663 0.00 . . . . . . . 340 SER CB . 50627 1 45 . 1 . 1 13 13 SER N N 15 114.945 0.01 . . . . . . . 340 SER N . 50627 1 46 . 1 . 1 14 14 LEU H H 1 8.149 0.02 . . . . . . . 341 LEU H . 50627 1 47 . 1 . 1 14 14 LEU C C 13 177.833 0.00 . . . . . . . 341 LEU C . 50627 1 48 . 1 . 1 14 14 LEU CA C 13 55.531 0.12 . . . . . . . 341 LEU CA . 50627 1 49 . 1 . 1 14 14 LEU CB C 13 42.144 0.04 . . . . . . . 341 LEU CB . 50627 1 50 . 1 . 1 14 14 LEU N N 15 124.154 0.09 . . . . . . . 341 LEU N . 50627 1 51 . 1 . 1 15 15 SER H H 1 8.172 0.00 . . . . . . . 342 SER H . 50627 1 52 . 1 . 1 15 15 SER C C 13 174.768 0.00 . . . . . . . 342 SER C . 50627 1 53 . 1 . 1 15 15 SER CA C 13 58.739 0.00 . . . . . . . 342 SER CA . 50627 1 54 . 1 . 1 15 15 SER CB C 13 63.649 0.03 . . . . . . . 342 SER CB . 50627 1 55 . 1 . 1 15 15 SER N N 15 116.130 0.01 . . . . . . . 342 SER N . 50627 1 56 . 1 . 1 16 16 GLN H H 1 8.227 0.00 . . . . . . . 343 GLN H . 50627 1 57 . 1 . 1 16 16 GLN C C 13 176.116 0.00 . . . . . . . 343 GLN C . 50627 1 58 . 1 . 1 16 16 GLN CA C 13 56.059 0.00 . . . . . . . 343 GLN CA . 50627 1 59 . 1 . 1 16 16 GLN CB C 13 29.220 0.00 . . . . . . . 343 GLN CB . 50627 1 60 . 1 . 1 16 16 GLN N N 15 122.149 0.03 . . . . . . . 343 GLN N . 50627 1 61 . 1 . 1 17 17 GLN H H 1 8.277 0.00 . . . . . . . 344 GLN H . 50627 1 62 . 1 . 1 17 17 GLN C C 13 176.208 0.00 . . . . . . . 344 GLN C . 50627 1 63 . 1 . 1 17 17 GLN CA C 13 56.111 0.00 . . . . . . . 344 GLN CA . 50627 1 64 . 1 . 1 17 17 GLN CB C 13 29.218 0.00 . . . . . . . 344 GLN CB . 50627 1 65 . 1 . 1 17 17 GLN N N 15 121.409 0.01 . . . . . . . 344 GLN N . 50627 1 66 . 1 . 1 18 18 GLN H H 1 8.380 0.00 . . . . . . . 345 GLN H . 50627 1 67 . 1 . 1 18 18 GLN C C 13 175.742 0.00 . . . . . . . 345 GLN C . 50627 1 68 . 1 . 1 18 18 GLN CA C 13 56.092 0.01 . . . . . . . 345 GLN CA . 50627 1 69 . 1 . 1 18 18 GLN CB C 13 29.323 0.03 . . . . . . . 345 GLN CB . 50627 1 70 . 1 . 1 18 18 GLN N N 15 121.628 0.01 . . . . . . . 345 GLN N . 50627 1 71 . 1 . 1 19 19 ASP H H 1 8.330 0.00 . . . . . . . 346 ASP H . 50627 1 72 . 1 . 1 19 19 ASP C C 13 176.017 0.00 . . . . . . . 346 ASP C . 50627 1 73 . 1 . 1 19 19 ASP CA C 13 54.521 0.00 . . . . . . . 346 ASP CA . 50627 1 74 . 1 . 1 19 19 ASP CB C 13 40.952 0.01 . . . . . . . 346 ASP CB . 50627 1 75 . 1 . 1 19 19 ASP N N 15 121.532 0.00 . . . . . . . 346 ASP N . 50627 1 76 . 1 . 1 20 20 GLN H H 1 8.175 0.00 . . . . . . . 347 GLN H . 50627 1 77 . 1 . 1 20 20 GLN C C 13 175.653 0.00 . . . . . . . 347 GLN C . 50627 1 78 . 1 . 1 20 20 GLN CA C 13 55.498 0.01 . . . . . . . 347 GLN CA . 50627 1 79 . 1 . 1 20 20 GLN CB C 13 29.346 0.01 . . . . . . . 347 GLN CB . 50627 1 80 . 1 . 1 20 20 GLN N N 15 120.452 0.01 . . . . . . . 347 GLN N . 50627 1 81 . 1 . 1 21 21 LYS H H 1 8.251 0.00 . . . . . . . 348 LYS H . 50627 1 82 . 1 . 1 21 21 LYS CA C 13 54.360 0.00 . . . . . . . 348 LYS CA . 50627 1 83 . 1 . 1 21 21 LYS CB C 13 32.211 0.00 . . . . . . . 348 LYS CB . 50627 1 84 . 1 . 1 21 21 LYS N N 15 124.457 0.01 . . . . . . . 348 LYS N . 50627 1 85 . 1 . 1 22 22 PRO C C 13 176.426 0.00 . . . . . . . 349 PRO C . 50627 1 86 . 1 . 1 22 22 PRO CA C 13 62.921 0.00 . . . . . . . 349 PRO CA . 50627 1 87 . 1 . 1 22 22 PRO CB C 13 32.019 0.00 . . . . . . . 349 PRO CB . 50627 1 88 . 1 . 1 23 23 ILE H H 1 8.065 0.00 . . . . . . . 350 ILE H . 50627 1 89 . 1 . 1 23 23 ILE C C 13 175.861 0.00 . . . . . . . 350 ILE C . 50627 1 90 . 1 . 1 23 23 ILE CA C 13 60.956 0.00 . . . . . . . 350 ILE CA . 50627 1 91 . 1 . 1 23 23 ILE CB C 13 38.879 0.00 . . . . . . . 350 ILE CB . 50627 1 92 . 1 . 1 23 23 ILE N N 15 121.040 0.00 . . . . . . . 350 ILE N . 50627 1 93 . 1 . 1 24 24 PHE H H 1 8.176 0.00 . . . . . . . 351 PHE H . 50627 1 94 . 1 . 1 24 24 PHE C C 13 175.044 0.00 . . . . . . . 351 PHE C . 50627 1 95 . 1 . 1 24 24 PHE CA C 13 57.166 0.02 . . . . . . . 351 PHE CA . 50627 1 96 . 1 . 1 24 24 PHE CB C 13 39.947 0.00 . . . . . . . 351 PHE CB . 50627 1 97 . 1 . 1 24 24 PHE N N 15 124.346 0.01 . . . . . . . 351 PHE N . 50627 1 98 . 1 . 1 25 25 ASN H H 1 8.334 0.01 . . . . . . . 352 ASN H . 50627 1 99 . 1 . 1 25 25 ASN CA C 13 53.052 0.00 . . . . . . . 352 ASN CA . 50627 1 100 . 1 . 1 25 25 ASN CB C 13 39.227 0.00 . . . . . . . 352 ASN CB . 50627 1 101 . 1 . 1 25 25 ASN N N 15 121.474 0.03 . . . . . . . 352 ASN N . 50627 1 102 . 1 . 1 26 26 VAL H H 1 8.021 0.00 . . . . . . . 353 VAL H . 50627 1 103 . 1 . 1 26 26 VAL C C 13 175.748 0.00 . . . . . . . 353 VAL C . 50627 1 104 . 1 . 1 26 26 VAL CA C 13 62.218 0.01 . . . . . . . 353 VAL CA . 50627 1 105 . 1 . 1 26 26 VAL CB C 13 32.774 0.00 . . . . . . . 353 VAL CB . 50627 1 106 . 1 . 1 26 26 VAL N N 15 121.353 0.01 . . . . . . . 353 VAL N . 50627 1 107 . 1 . 1 27 27 ILE H H 1 8.270 0.00 . . . . . . . 354 ILE H . 50627 1 108 . 1 . 1 27 27 ILE CA C 13 58.315 0.00 . . . . . . . 354 ILE CA . 50627 1 109 . 1 . 1 27 27 ILE CB C 13 38.338 0.00 . . . . . . . 354 ILE CB . 50627 1 110 . 1 . 1 27 27 ILE N N 15 127.837 0.01 . . . . . . . 354 ILE N . 50627 1 111 . 1 . 1 29 29 PRO C C 13 176.601 0.00 . . . . . . . 356 PRO C . 50627 1 112 . 1 . 1 29 29 PRO CA C 13 62.628 0.00 . . . . . . . 356 PRO CA . 50627 1 113 . 1 . 1 29 29 PRO CB C 13 31.933 0.00 . . . . . . . 356 PRO CB . 50627 1 114 . 1 . 1 30 30 ILE H H 1 8.042 0.00 . . . . . . . 357 ILE H . 50627 1 115 . 1 . 1 30 30 ILE CA C 13 58.612 0.00 . . . . . . . 357 ILE CA . 50627 1 116 . 1 . 1 30 30 ILE CB C 13 38.755 0.00 . . . . . . . 357 ILE CB . 50627 1 117 . 1 . 1 30 30 ILE N N 15 122.432 0.00 . . . . . . . 357 ILE N . 50627 1 118 . 1 . 1 32 32 VAL H H 1 8.268 0.00 . . . . . . . 359 VAL H . 50627 1 119 . 1 . 1 32 32 VAL C C 13 177.020 0.00 . . . . . . . 359 VAL C . 50627 1 120 . 1 . 1 32 32 VAL CA C 13 62.879 0.02 . . . . . . . 359 VAL CA . 50627 1 121 . 1 . 1 32 32 VAL CB C 13 32.278 0.00 . . . . . . . 359 VAL CB . 50627 1 122 . 1 . 1 32 32 VAL N N 15 122.225 0.01 . . . . . . . 359 VAL N . 50627 1 123 . 1 . 1 33 33 GLY H H 1 8.388 0.00 . . . . . . . 360 GLY H . 50627 1 124 . 1 . 1 33 33 GLY C C 13 174.427 0.00 . . . . . . . 360 GLY C . 50627 1 125 . 1 . 1 33 33 GLY CA C 13 45.247 0.01 . . . . . . . 360 GLY CA . 50627 1 126 . 1 . 1 33 33 GLY N N 15 113.765 0.01 . . . . . . . 360 GLY N . 50627 1 127 . 1 . 1 34 34 SER H H 1 8.045 0.00 . . . . . . . 361 SER H . 50627 1 128 . 1 . 1 34 34 SER C C 13 174.819 0.00 . . . . . . . 361 SER C . 50627 1 129 . 1 . 1 34 34 SER CA C 13 58.575 0.01 . . . . . . . 361 SER CA . 50627 1 130 . 1 . 1 34 34 SER CB C 13 63.743 0.02 . . . . . . . 361 SER CB . 50627 1 131 . 1 . 1 34 34 SER N N 15 116.088 0.01 . . . . . . . 361 SER N . 50627 1 132 . 1 . 1 35 35 GLU H H 1 8.727 0.00 . . . . . . . 362 GLU H . 50627 1 133 . 1 . 1 35 35 GLU C C 13 176.579 0.00 . . . . . . . 362 GLU C . 50627 1 134 . 1 . 1 35 35 GLU CA C 13 57.361 0.00 . . . . . . . 362 GLU CA . 50627 1 135 . 1 . 1 35 35 GLU CB C 13 29.516 0.00 . . . . . . . 362 GLU CB . 50627 1 136 . 1 . 1 35 35 GLU N N 15 123.024 0.01 . . . . . . . 362 GLU N . 50627 1 137 . 1 . 1 36 36 ASN H H 1 8.310 0.00 . . . . . . . 363 ASN H . 50627 1 138 . 1 . 1 36 36 ASN C C 13 175.304 0.00 . . . . . . . 363 ASN C . 50627 1 139 . 1 . 1 36 36 ASN CA C 13 53.566 0.07 . . . . . . . 363 ASN CA . 50627 1 140 . 1 . 1 36 36 ASN CB C 13 38.659 0.00 . . . . . . . 363 ASN CB . 50627 1 141 . 1 . 1 36 36 ASN N N 15 118.742 0.01 . . . . . . . 363 ASN N . 50627 1 142 . 1 . 1 37 37 TRP H H 1 7.861 0.00 . . . . . . . 364 TRP H . 50627 1 143 . 1 . 1 37 37 TRP C C 13 176.127 0.00 . . . . . . . 364 TRP C . 50627 1 144 . 1 . 1 37 37 TRP CA C 13 57.803 0.08 . . . . . . . 364 TRP CA . 50627 1 145 . 1 . 1 37 37 TRP CB C 13 29.201 0.01 . . . . . . . 364 TRP CB . 50627 1 146 . 1 . 1 37 37 TRP N N 15 121.479 0.01 . . . . . . . 364 TRP N . 50627 1 147 . 1 . 1 38 38 ASN H H 1 8.105 0.00 . . . . . . . 365 ASN H . 50627 1 148 . 1 . 1 38 38 ASN C C 13 175.123 0.00 . . . . . . . 365 ASN C . 50627 1 149 . 1 . 1 38 38 ASN CA C 13 53.294 0.00 . . . . . . . 365 ASN CA . 50627 1 150 . 1 . 1 38 38 ASN CB C 13 38.418 0.05 . . . . . . . 365 ASN CB . 50627 1 151 . 1 . 1 38 38 ASN N N 15 120.203 0.04 . . . . . . . 365 ASN N . 50627 1 152 . 1 . 1 39 39 ARG H H 1 7.951 0.00 . . . . . . . 366 ARG H . 50627 1 153 . 1 . 1 39 39 ARG C C 13 176.315 0.00 . . . . . . . 366 ARG C . 50627 1 154 . 1 . 1 39 39 ARG CA C 13 56.388 0.02 . . . . . . . 366 ARG CA . 50627 1 155 . 1 . 1 39 39 ARG CB C 13 30.588 0.00 . . . . . . . 366 ARG CB . 50627 1 156 . 1 . 1 39 39 ARG N N 15 121.168 0.01 . . . . . . . 366 ARG N . 50627 1 157 . 1 . 1 40 40 CYS H H 1 8.251 0.00 . . . . . . . 367 CYS H . 50627 1 158 . 1 . 1 40 40 CYS CA C 13 58.827 0.00 . . . . . . . 367 CYS CA . 50627 1 159 . 1 . 1 40 40 CYS CB C 13 27.779 0.00 . . . . . . . 367 CYS CB . 50627 1 160 . 1 . 1 40 40 CYS N N 15 120.102 0.02 . . . . . . . 367 CYS N . 50627 1 161 . 1 . 1 41 41 GLN H H 1 8.350 0.00 . . . . . . . 368 GLN H . 50627 1 162 . 1 . 1 41 41 GLN C C 13 176.371 0.00 . . . . . . . 368 GLN C . 50627 1 163 . 1 . 1 41 41 GLN CA C 13 56.120 0.00 . . . . . . . 368 GLN CA . 50627 1 164 . 1 . 1 41 41 GLN N N 15 122.852 0.00 . . . . . . . 368 GLN N . 50627 1 165 . 1 . 1 42 42 GLY H H 1 8.432 0.00 . . . . . . . 369 GLY H . 50627 1 166 . 1 . 1 42 42 GLY C C 13 174.127 0.00 . . . . . . . 369 GLY C . 50627 1 167 . 1 . 1 42 42 GLY CA C 13 45.242 0.02 . . . . . . . 369 GLY CA . 50627 1 168 . 1 . 1 42 42 GLY N N 15 111.027 0.01 . . . . . . . 369 GLY N . 50627 1 169 . 1 . 1 43 43 SER H H 1 8.274 0.00 . . . . . . . 370 SER H . 50627 1 170 . 1 . 1 43 43 SER C C 13 175.101 0.00 . . . . . . . 370 SER C . 50627 1 171 . 1 . 1 43 43 SER CA C 13 58.390 0.02 . . . . . . . 370 SER CA . 50627 1 172 . 1 . 1 43 43 SER CB C 13 64.032 0.00 . . . . . . . 370 SER CB . 50627 1 173 . 1 . 1 43 43 SER N N 15 116.132 0.02 . . . . . . . 370 SER N . 50627 1 174 . 1 . 1 44 44 GLY H H 1 8.472 0.00 . . . . . . . 371 GLY H . 50627 1 175 . 1 . 1 44 44 GLY C C 13 173.973 0.00 . . . . . . . 371 GLY C . 50627 1 176 . 1 . 1 44 44 GLY CA C 13 45.434 0.03 . . . . . . . 371 GLY CA . 50627 1 177 . 1 . 1 44 44 GLY N N 15 111.531 0.01 . . . . . . . 371 GLY N . 50627 1 178 . 1 . 1 45 45 ASP H H 1 8.169 0.00 . . . . . . . 372 ASP H . 50627 1 179 . 1 . 1 45 45 ASP C C 13 176.186 0.00 . . . . . . . 372 ASP C . 50627 1 180 . 1 . 1 45 45 ASP CA C 13 54.369 0.00 . . . . . . . 372 ASP CA . 50627 1 181 . 1 . 1 45 45 ASP CB C 13 41.239 0.00 . . . . . . . 372 ASP CB . 50627 1 182 . 1 . 1 45 45 ASP N N 15 120.938 0.01 . . . . . . . 372 ASP N . 50627 1 183 . 1 . 1 46 46 ASP H H 1 8.304 0.00 . . . . . . . 373 ASP H . 50627 1 184 . 1 . 1 46 46 ASP C C 13 176.208 0.00 . . . . . . . 373 ASP C . 50627 1 185 . 1 . 1 46 46 ASP CA C 13 54.585 0.03 . . . . . . . 373 ASP CA . 50627 1 186 . 1 . 1 46 46 ASP CB C 13 40.944 0.03 . . . . . . . 373 ASP CB . 50627 1 187 . 1 . 1 46 46 ASP N N 15 121.060 0.00 . . . . . . . 373 ASP N . 50627 1 188 . 1 . 1 47 47 ASN H H 1 8.340 0.00 . . . . . . . 374 ASN H . 50627 1 189 . 1 . 1 47 47 ASN C C 13 175.487 0.00 . . . . . . . 374 ASN C . 50627 1 190 . 1 . 1 47 47 ASN CA C 13 53.644 0.00 . . . . . . . 374 ASN CA . 50627 1 191 . 1 . 1 47 47 ASN CB C 13 38.654 0.00 . . . . . . . 374 ASN CB . 50627 1 192 . 1 . 1 47 47 ASN N N 15 118.806 0.01 . . . . . . . 374 ASN N . 50627 1 193 . 1 . 1 48 48 LEU H H 1 8.155 0.00 . . . . . . . 375 LEU H . 50627 1 194 . 1 . 1 48 48 LEU C C 13 178.059 0.00 . . . . . . . 375 LEU C . 50627 1 195 . 1 . 1 48 48 LEU CA C 13 55.758 0.00 . . . . . . . 375 LEU CA . 50627 1 196 . 1 . 1 48 48 LEU CB C 13 42.095 0.00 . . . . . . . 375 LEU CB . 50627 1 197 . 1 . 1 48 48 LEU N N 15 121.928 0.00 . . . . . . . 375 LEU N . 50627 1 198 . 1 . 1 49 49 THR H H 1 8.078 0.00 . . . . . . . 376 THR H . 50627 1 199 . 1 . 1 49 49 THR CA C 13 62.379 0.02 . . . . . . . 376 THR CA . 50627 1 200 . 1 . 1 49 49 THR CB C 13 69.801 0.00 . . . . . . . 376 THR CB . 50627 1 201 . 1 . 1 49 49 THR N N 15 114.189 0.01 . . . . . . . 376 THR N . 50627 1 202 . 1 . 1 50 50 SER H H 1 8.195 0.01 . . . . . . . 377 SER H . 50627 1 203 . 1 . 1 50 50 SER C C 13 174.735 0.00 . . . . . . . 377 SER C . 50627 1 204 . 1 . 1 50 50 SER N N 15 118.123 0.03 . . . . . . . 377 SER N . 50627 1 205 . 1 . 1 51 51 LEU H H 1 8.136 0.00 . . . . . . . 378 LEU H . 50627 1 206 . 1 . 1 51 51 LEU C C 13 178.033 0.00 . . . . . . . 378 LEU C . 50627 1 207 . 1 . 1 51 51 LEU CA C 13 55.580 0.05 . . . . . . . 378 LEU CA . 50627 1 208 . 1 . 1 51 51 LEU CB C 13 42.168 0.01 . . . . . . . 378 LEU CB . 50627 1 209 . 1 . 1 51 51 LEU N N 15 124.105 0.02 . . . . . . . 378 LEU N . 50627 1 210 . 1 . 1 52 52 GLY H H 1 8.277 0.00 . . . . . . . 379 GLY H . 50627 1 211 . 1 . 1 52 52 GLY C C 13 174.389 0.00 . . . . . . . 379 GLY C . 50627 1 212 . 1 . 1 52 52 GLY CA C 13 45.523 0.04 . . . . . . . 379 GLY CA . 50627 1 213 . 1 . 1 52 52 GLY N N 15 109.317 0.01 . . . . . . . 379 GLY N . 50627 1 214 . 1 . 1 53 53 THR H H 1 7.896 0.00 . . . . . . . 380 THR H . 50627 1 215 . 1 . 1 53 53 THR C C 13 174.794 0.00 . . . . . . . 380 THR C . 50627 1 216 . 1 . 1 53 53 THR CA C 13 61.925 0.00 . . . . . . . 380 THR CA . 50627 1 217 . 1 . 1 53 53 THR CB C 13 69.811 0.01 . . . . . . . 380 THR CB . 50627 1 218 . 1 . 1 53 53 THR N N 15 113.871 0.01 . . . . . . . 380 THR N . 50627 1 219 . 1 . 1 54 54 LEU H H 1 8.139 0.00 . . . . . . . 381 LEU H . 50627 1 220 . 1 . 1 54 54 LEU C C 13 176.706 0.00 . . . . . . . 381 LEU C . 50627 1 221 . 1 . 1 54 54 LEU CA C 13 55.427 0.12 . . . . . . . 381 LEU CA . 50627 1 222 . 1 . 1 54 54 LEU CB C 13 42.154 0.00 . . . . . . . 381 LEU CB . 50627 1 223 . 1 . 1 54 54 LEU N N 15 124.131 0.03 . . . . . . . 381 LEU N . 50627 1 224 . 1 . 1 55 55 ASN H H 1 8.186 0.00 . . . . . . . 382 ASN H . 50627 1 225 . 1 . 1 55 55 ASN C C 13 174.117 0.00 . . . . . . . 382 ASN C . 50627 1 226 . 1 . 1 55 55 ASN CA C 13 52.986 0.00 . . . . . . . 382 ASN CA . 50627 1 227 . 1 . 1 55 55 ASN CB C 13 39.130 0.00 . . . . . . . 382 ASN CB . 50627 1 228 . 1 . 1 55 55 ASN N N 15 119.218 0.02 . . . . . . . 382 ASN N . 50627 1 229 . 1 . 1 56 56 PHE H H 1 8.032 0.00 . . . . . . . 383 PHE H . 50627 1 230 . 1 . 1 56 56 PHE CA C 13 55.579 0.00 . . . . . . . 383 PHE CA . 50627 1 231 . 1 . 1 56 56 PHE CB C 13 39.190 0.00 . . . . . . . 383 PHE CB . 50627 1 232 . 1 . 1 56 56 PHE N N 15 121.854 0.01 . . . . . . . 383 PHE N . 50627 1 233 . 1 . 1 57 57 PRO C C 13 177.421 0.00 . . . . . . . 384 PRO C . 50627 1 234 . 1 . 1 57 57 PRO CA C 13 63.647 0.00 . . . . . . . 384 PRO CA . 50627 1 235 . 1 . 1 58 58 GLY H H 1 8.145 0.00 . . . . . . . 385 GLY H . 50627 1 236 . 1 . 1 58 58 GLY C C 13 173.986 0.00 . . . . . . . 385 GLY C . 50627 1 237 . 1 . 1 58 58 GLY CA C 13 45.257 0.01 . . . . . . . 385 GLY CA . 50627 1 238 . 1 . 1 58 58 GLY N N 15 109.448 0.02 . . . . . . . 385 GLY N . 50627 1 239 . 1 . 1 59 59 ARG H H 1 8.001 0.00 . . . . . . . 386 ARG H . 50627 1 240 . 1 . 1 59 59 ARG C C 13 176.283 0.00 . . . . . . . 386 ARG C . 50627 1 241 . 1 . 1 59 59 ARG CA C 13 56.198 0.01 . . . . . . . 386 ARG CA . 50627 1 242 . 1 . 1 59 59 ARG CB C 13 30.884 0.00 . . . . . . . 386 ARG CB . 50627 1 243 . 1 . 1 59 59 ARG N N 15 120.943 0.00 . . . . . . . 386 ARG N . 50627 1 244 . 1 . 1 60 60 THR H H 1 8.230 0.00 . . . . . . . 387 THR H . 50627 1 245 . 1 . 1 60 60 THR C C 13 174.146 0.00 . . . . . . . 387 THR C . 50627 1 246 . 1 . 1 60 60 THR CA C 13 61.903 0.00 . . . . . . . 387 THR CA . 50627 1 247 . 1 . 1 60 60 THR CB C 13 69.843 0.03 . . . . . . . 387 THR CB . 50627 1 248 . 1 . 1 60 60 THR N N 15 116.789 0.02 . . . . . . . 387 THR N . 50627 1 249 . 1 . 1 61 61 VAL H H 1 8.038 0.00 . . . . . . . 388 VAL H . 50627 1 250 . 1 . 1 61 61 VAL C C 13 175.576 0.00 . . . . . . . 388 VAL C . 50627 1 251 . 1 . 1 61 61 VAL CA C 13 62.066 0.02 . . . . . . . 388 VAL CA . 50627 1 252 . 1 . 1 61 61 VAL CB C 13 32.850 0.04 . . . . . . . 388 VAL CB . 50627 1 253 . 1 . 1 61 61 VAL N N 15 122.887 0.01 . . . . . . . 388 VAL N . 50627 1 254 . 1 . 1 62 62 PHE H H 1 8.294 0.00 . . . . . . . 389 PHE H . 50627 1 255 . 1 . 1 62 62 PHE C C 13 175.003 0.00 . . . . . . . 389 PHE C . 50627 1 256 . 1 . 1 62 62 PHE CA C 13 57.544 0.00 . . . . . . . 389 PHE CA . 50627 1 257 . 1 . 1 62 62 PHE CB C 13 39.695 0.00 . . . . . . . 389 PHE CB . 50627 1 258 . 1 . 1 62 62 PHE N N 15 124.422 0.01 . . . . . . . 389 PHE N . 50627 1 259 . 1 . 1 63 63 SER H H 1 8.190 0.00 . . . . . . . 390 SER H . 50627 1 260 . 1 . 1 63 63 SER CA C 13 58.556 0.00 . . . . . . . 390 SER CA . 50627 1 261 . 1 . 1 63 63 SER CB C 13 63.695 0.00 . . . . . . . 390 SER CB . 50627 1 262 . 1 . 1 63 63 SER N N 15 118.105 0.01 . . . . . . . 390 SER N . 50627 1 263 . 1 . 1 64 64 ASN C C 13 175.554 0.00 . . . . . . . 391 ASN C . 50627 1 264 . 1 . 1 65 65 GLY H H 1 8.241 0.01 . . . . . . . 392 GLY H . 50627 1 265 . 1 . 1 65 65 GLY C C 13 173.790 0.00 . . . . . . . 392 GLY C . 50627 1 266 . 1 . 1 65 65 GLY CA C 13 45.328 0.04 . . . . . . . 392 GLY CA . 50627 1 267 . 1 . 1 65 65 GLY N N 15 109.072 0.02 . . . . . . . 392 GLY N . 50627 1 268 . 1 . 1 66 66 TYR H H 1 7.972 0.00 . . . . . . . 393 TYR H . 50627 1 269 . 1 . 1 66 66 TYR C C 13 175.661 0.00 . . . . . . . 393 TYR C . 50627 1 270 . 1 . 1 66 66 TYR CA C 13 57.980 0.00 . . . . . . . 393 TYR CA . 50627 1 271 . 1 . 1 66 66 TYR CB C 13 38.978 0.00 . . . . . . . 393 TYR CB . 50627 1 272 . 1 . 1 66 66 TYR N N 15 120.585 0.00 . . . . . . . 393 TYR N . 50627 1 273 . 1 . 1 67 67 SER H H 1 8.090 0.00 . . . . . . . 394 SER H . 50627 1 274 . 1 . 1 67 67 SER C C 13 173.586 0.00 . . . . . . . 394 SER C . 50627 1 275 . 1 . 1 67 67 SER CA C 13 57.904 0.00 . . . . . . . 394 SER CA . 50627 1 276 . 1 . 1 67 67 SER N N 15 118.391 0.02 . . . . . . . 394 SER N . 50627 1 277 . 1 . 1 68 68 SER H H 1 8.152 0.00 . . . . . . . 395 SER H . 50627 1 278 . 1 . 1 68 68 SER CA C 13 56.292 0.00 . . . . . . . 395 SER CA . 50627 1 279 . 1 . 1 68 68 SER CB C 13 63.710 0.00 . . . . . . . 395 SER CB . 50627 1 280 . 1 . 1 68 68 SER N N 15 119.118 0.02 . . . . . . . 395 SER N . 50627 1 281 . 1 . 1 69 69 PRO C C 13 176.988 0.00 . . . . . . . 396 PRO C . 50627 1 282 . 1 . 1 69 69 PRO CA C 13 63.592 0.00 . . . . . . . 396 PRO CA . 50627 1 283 . 1 . 1 70 70 SER H H 1 8.220 0.00 . . . . . . . 397 SER H . 50627 1 284 . 1 . 1 70 70 SER C C 13 174.491 0.00 . . . . . . . 397 SER C . 50627 1 285 . 1 . 1 70 70 SER CA C 13 58.507 0.00 . . . . . . . 397 SER CA . 50627 1 286 . 1 . 1 70 70 SER CB C 13 63.678 0.00 . . . . . . . 397 SER CB . 50627 1 287 . 1 . 1 70 70 SER N N 15 115.453 0.03 . . . . . . . 397 SER N . 50627 1 288 . 1 . 1 71 71 MET H H 1 8.179 0.00 . . . . . . . 398 MET H . 50627 1 289 . 1 . 1 71 71 MET C C 13 175.715 0.00 . . . . . . . 398 MET C . 50627 1 290 . 1 . 1 71 71 MET CA C 13 55.228 0.02 . . . . . . . 398 MET CA . 50627 1 291 . 1 . 1 71 71 MET CB C 13 32.822 0.00 . . . . . . . 398 MET CB . 50627 1 292 . 1 . 1 71 71 MET N N 15 122.390 0.02 . . . . . . . 398 MET N . 50627 1 293 . 1 . 1 72 72 ARG H H 1 8.188 0.00 . . . . . . . 399 ARG H . 50627 1 294 . 1 . 1 72 72 ARG CA C 13 53.855 0.00 . . . . . . . 399 ARG CA . 50627 1 295 . 1 . 1 72 72 ARG CB C 13 30.277 0.00 . . . . . . . 399 ARG CB . 50627 1 296 . 1 . 1 72 72 ARG N N 15 123.594 0.01 . . . . . . . 399 ARG N . 50627 1 297 . 1 . 1 73 73 PRO C C 13 176.446 0.00 . . . . . . . 400 PRO C . 50627 1 298 . 1 . 1 73 73 PRO CA C 13 63.195 0.00 . . . . . . . 400 PRO CA . 50627 1 299 . 1 . 1 73 73 PRO CB C 13 32.030 0.00 . . . . . . . 400 PRO CB . 50627 1 300 . 1 . 1 74 74 ASP H H 1 8.433 0.00 . . . . . . . 401 ASP H . 50627 1 301 . 1 . 1 74 74 ASP C C 13 176.348 0.00 . . . . . . . 401 ASP C . 50627 1 302 . 1 . 1 74 74 ASP CA C 13 54.145 0.00 . . . . . . . 401 ASP CA . 50627 1 303 . 1 . 1 74 74 ASP CB C 13 40.912 0.00 . . . . . . . 401 ASP CB . 50627 1 304 . 1 . 1 74 74 ASP N N 15 120.655 0.01 . . . . . . . 401 ASP N . 50627 1 305 . 1 . 1 75 75 VAL H H 1 7.986 0.00 . . . . . . . 402 VAL H . 50627 1 306 . 1 . 1 75 75 VAL C C 13 176.105 0.00 . . . . . . . 402 VAL C . 50627 1 307 . 1 . 1 75 75 VAL CA C 13 62.013 0.01 . . . . . . . 402 VAL CA . 50627 1 308 . 1 . 1 75 75 VAL CB C 13 32.582 0.00 . . . . . . . 402 VAL CB . 50627 1 309 . 1 . 1 75 75 VAL N N 15 120.151 0.00 . . . . . . . 402 VAL N . 50627 1 310 . 1 . 1 76 76 SER H H 1 8.352 0.00 . . . . . . . 403 SER H . 50627 1 311 . 1 . 1 76 76 SER CA C 13 58.408 0.00 . . . . . . . 403 SER CA . 50627 1 312 . 1 . 1 76 76 SER CB C 13 63.830 0.00 . . . . . . . 403 SER CB . 50627 1 313 . 1 . 1 76 76 SER N N 15 119.636 0.01 . . . . . . . 403 SER N . 50627 1 314 . 1 . 1 79 79 PRO C C 13 177.066 0.00 . . . . . . . 406 PRO C . 50627 1 315 . 1 . 1 79 79 PRO CA C 13 63.063 0.00 . . . . . . . 406 PRO CA . 50627 1 316 . 1 . 1 80 80 SER H H 1 8.434 0.00 . . . . . . . 407 SER H . 50627 1 317 . 1 . 1 80 80 SER CA C 13 58.342 0.00 . . . . . . . 407 SER CA . 50627 1 318 . 1 . 1 80 80 SER N N 15 116.568 0.02 . . . . . . . 407 SER N . 50627 1 319 . 1 . 1 83 83 SER C C 13 174.773 0.00 . . . . . . . 410 SER C . 50627 1 320 . 1 . 1 84 84 THR H H 1 8.123 0.00 . . . . . . . 411 THR H . 50627 1 321 . 1 . 1 84 84 THR C C 13 174.360 0.00 . . . . . . . 411 THR C . 50627 1 322 . 1 . 1 84 84 THR CA C 13 61.808 0.02 . . . . . . . 411 THR CA . 50627 1 323 . 1 . 1 84 84 THR N N 15 116.260 0.00 . . . . . . . 411 THR N . 50627 1 324 . 1 . 1 85 85 ALA H H 1 8.225 0.00 . . . . . . . 412 ALA H . 50627 1 325 . 1 . 1 85 85 ALA C C 13 177.936 0.00 . . . . . . . 412 ALA C . 50627 1 326 . 1 . 1 85 85 ALA CA C 13 52.639 0.01 . . . . . . . 412 ALA CA . 50627 1 327 . 1 . 1 85 85 ALA CB C 13 19.374 0.00 . . . . . . . 412 ALA CB . 50627 1 328 . 1 . 1 85 85 ALA N N 15 126.975 0.00 . . . . . . . 412 ALA N . 50627 1 329 . 1 . 1 86 86 THR H H 1 8.176 0.00 . . . . . . . 413 THR H . 50627 1 330 . 1 . 1 86 86 THR CA C 13 61.680 0.00 . . . . . . . 413 THR CA . 50627 1 331 . 1 . 1 86 86 THR CB C 13 69.839 0.00 . . . . . . . 413 THR CB . 50627 1 332 . 1 . 1 86 86 THR N N 15 113.935 0.02 . . . . . . . 413 THR N . 50627 1 333 . 1 . 1 87 87 THR C C 13 174.644 0.00 . . . . . . . 414 THR C . 50627 1 334 . 1 . 1 87 87 THR CA C 13 61.619 0.00 . . . . . . . 414 THR CA . 50627 1 335 . 1 . 1 87 87 THR CB C 13 69.795 0.00 . . . . . . . 414 THR CB . 50627 1 336 . 1 . 1 88 88 GLY H H 1 8.192 0.00 . . . . . . . 415 GLY H . 50627 1 337 . 1 . 1 88 88 GLY CA C 13 44.422 0.00 . . . . . . . 415 GLY CA . 50627 1 338 . 1 . 1 88 88 GLY N N 15 111.950 0.03 . . . . . . . 415 GLY N . 50627 1 339 . 1 . 1 91 91 PRO C C 13 176.612 0.00 . . . . . . . 418 PRO C . 50627 1 340 . 1 . 1 91 91 PRO CA C 13 62.743 0.00 . . . . . . . 418 PRO CA . 50627 1 341 . 1 . 1 91 91 PRO CB C 13 32.235 0.00 . . . . . . . 418 PRO CB . 50627 1 342 . 1 . 1 92 92 LYS H H 1 8.479 0.00 . . . . . . . 419 LYS H . 50627 1 343 . 1 . 1 92 92 LYS C C 13 175.503 0.00 . . . . . . . 419 LYS C . 50627 1 344 . 1 . 1 92 92 LYS CA C 13 55.469 0.03 . . . . . . . 419 LYS CA . 50627 1 345 . 1 . 1 92 92 LYS CB C 13 32.988 0.03 . . . . . . . 419 LYS CB . 50627 1 346 . 1 . 1 92 92 LYS N N 15 121.982 0.01 . . . . . . . 419 LYS N . 50627 1 347 . 1 . 1 93 93 LEU H H 1 7.902 0.00 . . . . . . . 420 LEU H . 50627 1 348 . 1 . 1 93 93 LEU C C 13 175.682 0.00 . . . . . . . 420 LEU C . 50627 1 349 . 1 . 1 93 93 LEU CA C 13 53.388 0.02 . . . . . . . 420 LEU CA . 50627 1 350 . 1 . 1 93 93 LEU N N 15 122.652 0.01 . . . . . . . 420 LEU N . 50627 1 351 . 1 . 1 94 94 CYS H H 1 9.341 0.00 . . . . . . . 421 CYS H . 50627 1 352 . 1 . 1 94 94 CYS C C 13 178.157 0.00 . . . . . . . 421 CYS C . 50627 1 353 . 1 . 1 94 94 CYS CA C 13 59.109 0.02 . . . . . . . 421 CYS CA . 50627 1 354 . 1 . 1 94 94 CYS N N 15 122.047 0.01 . . . . . . . 421 CYS N . 50627 1 355 . 1 . 1 95 95 LEU H H 1 8.701 0.00 . . . . . . . 422 LEU H . 50627 1 356 . 1 . 1 95 95 LEU C C 13 176.502 0.00 . . . . . . . 422 LEU C . 50627 1 357 . 1 . 1 95 95 LEU CA C 13 57.248 0.01 . . . . . . . 422 LEU CA . 50627 1 358 . 1 . 1 95 95 LEU N N 15 132.965 0.02 . . . . . . . 422 LEU N . 50627 1 359 . 1 . 1 96 96 VAL H H 1 9.019 0.00 . . . . . . . 423 VAL H . 50627 1 360 . 1 . 1 96 96 VAL C C 13 176.087 0.00 . . . . . . . 423 VAL C . 50627 1 361 . 1 . 1 96 96 VAL CA C 13 65.796 0.04 . . . . . . . 423 VAL CA . 50627 1 362 . 1 . 1 96 96 VAL N N 15 122.261 0.01 . . . . . . . 423 VAL N . 50627 1 363 . 1 . 1 97 97 CYS H H 1 8.450 0.00 . . . . . . . 424 CYS H . 50627 1 364 . 1 . 1 97 97 CYS C C 13 175.377 0.00 . . . . . . . 424 CYS C . 50627 1 365 . 1 . 1 97 97 CYS CA C 13 58.338 0.00 . . . . . . . 424 CYS CA . 50627 1 366 . 1 . 1 97 97 CYS N N 15 118.302 0.01 . . . . . . . 424 CYS N . 50627 1 367 . 1 . 1 98 98 SER H H 1 7.747 0.00 . . . . . . . 425 SER H . 50627 1 368 . 1 . 1 98 98 SER C C 13 172.777 0.00 . . . . . . . 425 SER C . 50627 1 369 . 1 . 1 98 98 SER CA C 13 61.361 0.00 . . . . . . . 425 SER CA . 50627 1 370 . 1 . 1 98 98 SER N N 15 112.898 0.00 . . . . . . . 425 SER N . 50627 1 371 . 1 . 1 99 99 ASP H H 1 8.705 0.00 . . . . . . . 426 ASP H . 50627 1 372 . 1 . 1 99 99 ASP C C 13 174.511 0.00 . . . . . . . 426 ASP C . 50627 1 373 . 1 . 1 99 99 ASP CA C 13 53.325 0.00 . . . . . . . 426 ASP CA . 50627 1 374 . 1 . 1 99 99 ASP N N 15 120.721 0.01 . . . . . . . 426 ASP N . 50627 1 375 . 1 . 1 100 100 GLU H H 1 8.851 0.00 . . . . . . . 427 GLU H . 50627 1 376 . 1 . 1 100 100 GLU C C 13 176.351 0.00 . . . . . . . 427 GLU C . 50627 1 377 . 1 . 1 100 100 GLU CA C 13 58.025 0.01 . . . . . . . 427 GLU CA . 50627 1 378 . 1 . 1 100 100 GLU N N 15 122.511 0.01 . . . . . . . 427 GLU N . 50627 1 379 . 1 . 1 101 101 ALA H H 1 8.547 0.00 . . . . . . . 428 ALA H . 50627 1 380 . 1 . 1 101 101 ALA C C 13 177.032 0.00 . . . . . . . 428 ALA C . 50627 1 381 . 1 . 1 101 101 ALA CA C 13 51.720 0.01 . . . . . . . 428 ALA CA . 50627 1 382 . 1 . 1 101 101 ALA N N 15 126.581 0.02 . . . . . . . 428 ALA N . 50627 1 383 . 1 . 1 102 102 SER H H 1 9.121 0.00 . . . . . . . 429 SER H . 50627 1 384 . 1 . 1 102 102 SER C C 13 174.772 0.00 . . . . . . . 429 SER C . 50627 1 385 . 1 . 1 102 102 SER CA C 13 57.277 0.00 . . . . . . . 429 SER CA . 50627 1 386 . 1 . 1 102 102 SER N N 15 115.394 0.01 . . . . . . . 429 SER N . 50627 1 387 . 1 . 1 103 103 GLY H H 1 7.650 0.00 . . . . . . . 430 GLY H . 50627 1 388 . 1 . 1 103 103 GLY CA C 13 44.591 0.02 . . . . . . . 430 GLY CA . 50627 1 389 . 1 . 1 103 103 GLY N N 15 109.701 0.01 . . . . . . . 430 GLY N . 50627 1 390 . 1 . 1 105 105 HIS H H 1 8.700 0.00 . . . . . . . 432 HIS H . 50627 1 391 . 1 . 1 105 105 HIS C C 13 174.127 0.00 . . . . . . . 432 HIS C . 50627 1 392 . 1 . 1 105 105 HIS N N 15 127.219 0.00 . . . . . . . 432 HIS N . 50627 1 393 . 1 . 1 106 106 TYR H H 1 8.909 0.00 . . . . . . . 433 TYR H . 50627 1 394 . 1 . 1 106 106 TYR C C 13 175.312 0.00 . . . . . . . 433 TYR C . 50627 1 395 . 1 . 1 106 106 TYR CA C 13 58.491 0.00 . . . . . . . 433 TYR CA . 50627 1 396 . 1 . 1 106 106 TYR N N 15 119.807 0.03 . . . . . . . 433 TYR N . 50627 1 397 . 1 . 1 107 107 GLY H H 1 8.207 0.00 . . . . . . . 434 GLY H . 50627 1 398 . 1 . 1 107 107 GLY C C 13 174.767 0.00 . . . . . . . 434 GLY C . 50627 1 399 . 1 . 1 107 107 GLY CA C 13 44.754 0.00 . . . . . . . 434 GLY CA . 50627 1 400 . 1 . 1 107 107 GLY N N 15 101.724 0.01 . . . . . . . 434 GLY N . 50627 1 401 . 1 . 1 108 108 VAL H H 1 7.530 0.00 . . . . . . . 435 VAL H . 50627 1 402 . 1 . 1 108 108 VAL C C 13 174.424 0.00 . . . . . . . 435 VAL C . 50627 1 403 . 1 . 1 108 108 VAL CA C 13 60.399 0.01 . . . . . . . 435 VAL CA . 50627 1 404 . 1 . 1 108 108 VAL N N 15 119.256 0.01 . . . . . . . 435 VAL N . 50627 1 405 . 1 . 1 109 109 LEU H H 1 8.303 0.00 . . . . . . . 436 LEU H . 50627 1 406 . 1 . 1 109 109 LEU C C 13 175.020 0.00 . . . . . . . 436 LEU C . 50627 1 407 . 1 . 1 109 109 LEU CA C 13 56.189 0.00 . . . . . . . 436 LEU CA . 50627 1 408 . 1 . 1 109 109 LEU N N 15 128.766 0.02 . . . . . . . 436 LEU N . 50627 1 409 . 1 . 1 110 110 THR H H 1 8.527 0.00 . . . . . . . 437 THR H . 50627 1 410 . 1 . 1 110 110 THR C C 13 175.326 0.00 . . . . . . . 437 THR C . 50627 1 411 . 1 . 1 110 110 THR CA C 13 59.385 0.00 . . . . . . . 437 THR CA . 50627 1 412 . 1 . 1 110 110 THR N N 15 117.017 0.01 . . . . . . . 437 THR N . 50627 1 413 . 1 . 1 111 111 CYS H H 1 9.209 0.00 . . . . . . . 438 CYS H . 50627 1 414 . 1 . 1 111 111 CYS CA C 13 57.754 0.00 . . . . . . . 438 CYS CA . 50627 1 415 . 1 . 1 111 111 CYS N N 15 118.098 0.01 . . . . . . . 438 CYS N . 50627 1 416 . 1 . 1 112 112 GLY H H 1 9.029 0.00 . . . . . . . 439 GLY H . 50627 1 417 . 1 . 1 112 112 GLY N N 15 108.568 0.00 . . . . . . . 439 GLY N . 50627 1 418 . 1 . 1 112 112 GLY C C 13 175.621 0.00 . . . . . . . 439 GLY C . 50627 1 419 . 1 . 1 112 112 GLY CA C 13 47.150 0.00 . . . . . . . 439 GLY CA . 50627 1 420 . 1 . 1 113 113 SER H H 1 8.044 0.00 . . . . . . . 440 SER H . 50627 1 421 . 1 . 1 113 113 SER C C 13 179.308 0.00 . . . . . . . 440 SER C . 50627 1 422 . 1 . 1 113 113 SER CA C 13 61.332 0.00 . . . . . . . 440 SER CA . 50627 1 423 . 1 . 1 113 113 SER N N 15 117.517 0.01 . . . . . . . 440 SER N . 50627 1 424 . 1 . 1 114 114 CYS H H 1 9.552 0.00 . . . . . . . 441 CYS H . 50627 1 425 . 1 . 1 114 114 CYS C C 13 176.880 0.00 . . . . . . . 441 CYS C . 50627 1 426 . 1 . 1 114 114 CYS CA C 13 65.547 0.02 . . . . . . . 441 CYS CA . 50627 1 427 . 1 . 1 114 114 CYS N N 15 126.101 0.01 . . . . . . . 441 CYS N . 50627 1 428 . 1 . 1 115 115 LYS H H 1 7.718 0.00 . . . . . . . 442 LYS H . 50627 1 429 . 1 . 1 115 115 LYS C C 13 177.240 0.00 . . . . . . . 442 LYS C . 50627 1 430 . 1 . 1 115 115 LYS CA C 13 60.913 0.03 . . . . . . . 442 LYS CA . 50627 1 431 . 1 . 1 115 115 LYS N N 15 120.141 0.01 . . . . . . . 442 LYS N . 50627 1 432 . 1 . 1 116 116 VAL H H 1 7.509 0.00 . . . . . . . 443 VAL H . 50627 1 433 . 1 . 1 116 116 VAL C C 13 177.803 0.00 . . . . . . . 443 VAL C . 50627 1 434 . 1 . 1 116 116 VAL CA C 13 65.995 0.01 . . . . . . . 443 VAL CA . 50627 1 435 . 1 . 1 116 116 VAL N N 15 117.294 0.03 . . . . . . . 443 VAL N . 50627 1 436 . 1 . 1 117 117 PHE H H 1 8.362 0.00 . . . . . . . 444 PHE H . 50627 1 437 . 1 . 1 117 117 PHE C C 13 176.993 0.00 . . . . . . . 444 PHE C . 50627 1 438 . 1 . 1 117 117 PHE CA C 13 61.267 0.03 . . . . . . . 444 PHE CA . 50627 1 439 . 1 . 1 117 117 PHE N N 15 121.150 0.02 . . . . . . . 444 PHE N . 50627 1 440 . 1 . 1 118 118 PHE H H 1 8.659 0.00 . . . . . . . 445 PHE H . 50627 1 441 . 1 . 1 118 118 PHE C C 13 175.563 0.00 . . . . . . . 445 PHE C . 50627 1 442 . 1 . 1 118 118 PHE CA C 13 62.376 0.03 . . . . . . . 445 PHE CA . 50627 1 443 . 1 . 1 118 118 PHE N N 15 121.415 0.01 . . . . . . . 445 PHE N . 50627 1 444 . 1 . 1 119 119 LYS H H 1 7.785 0.00 . . . . . . . 446 LYS H . 50627 1 445 . 1 . 1 119 119 LYS C C 13 177.942 0.00 . . . . . . . 446 LYS C . 50627 1 446 . 1 . 1 119 119 LYS CA C 13 59.889 0.01 . . . . . . . 446 LYS CA . 50627 1 447 . 1 . 1 119 119 LYS N N 15 118.267 0.01 . . . . . . . 446 LYS N . 50627 1 448 . 1 . 1 120 120 ARG H H 1 7.841 0.00 . . . . . . . 447 ARG H . 50627 1 449 . 1 . 1 120 120 ARG C C 13 179.177 0.00 . . . . . . . 447 ARG C . 50627 1 450 . 1 . 1 120 120 ARG CA C 13 58.730 0.03 . . . . . . . 447 ARG CA . 50627 1 451 . 1 . 1 120 120 ARG N N 15 115.900 0.01 . . . . . . . 447 ARG N . 50627 1 452 . 1 . 1 121 121 ALA H H 1 7.764 0.00 . . . . . . . 448 ALA H . 50627 1 453 . 1 . 1 121 121 ALA C C 13 179.714 0.00 . . . . . . . 448 ALA C . 50627 1 454 . 1 . 1 121 121 ALA CA C 13 54.401 0.00 . . . . . . . 448 ALA CA . 50627 1 455 . 1 . 1 121 121 ALA N N 15 123.376 0.00 . . . . . . . 448 ALA N . 50627 1 456 . 1 . 1 122 122 VAL H H 1 7.873 0.00 . . . . . . . 449 VAL H . 50627 1 457 . 1 . 1 122 122 VAL C C 13 179.893 0.00 . . . . . . . 449 VAL C . 50627 1 458 . 1 . 1 122 122 VAL CA C 13 65.142 0.00 . . . . . . . 449 VAL CA . 50627 1 459 . 1 . 1 122 122 VAL N N 15 116.903 0.02 . . . . . . . 449 VAL N . 50627 1 460 . 1 . 1 123 123 GLU H H 1 8.153 0.00 . . . . . . . 450 GLU H . 50627 1 461 . 1 . 1 123 123 GLU C C 13 178.345 0.00 . . . . . . . 450 GLU C . 50627 1 462 . 1 . 1 123 123 GLU CA C 13 58.697 0.01 . . . . . . . 450 GLU CA . 50627 1 463 . 1 . 1 123 123 GLU N N 15 120.177 0.02 . . . . . . . 450 GLU N . 50627 1 464 . 1 . 1 124 124 GLY H H 1 7.522 0.00 . . . . . . . 451 GLY H . 50627 1 465 . 1 . 1 124 124 GLY C C 13 172.955 0.00 . . . . . . . 451 GLY C . 50627 1 466 . 1 . 1 124 124 GLY CA C 13 44.775 0.01 . . . . . . . 451 GLY CA . 50627 1 467 . 1 . 1 124 124 GLY N N 15 105.331 0.02 . . . . . . . 451 GLY N . 50627 1 468 . 1 . 1 125 125 GLN H H 1 7.518 0.00 . . . . . . . 452 GLN H . 50627 1 469 . 1 . 1 125 125 GLN C C 13 175.318 0.00 . . . . . . . 452 GLN C . 50627 1 470 . 1 . 1 125 125 GLN CA C 13 55.894 0.00 . . . . . . . 452 GLN CA . 50627 1 471 . 1 . 1 125 125 GLN N N 15 117.423 0.00 . . . . . . . 452 GLN N . 50627 1 472 . 1 . 1 126 126 HIS H H 1 7.689 0.00 . . . . . . . 453 HIS H . 50627 1 473 . 1 . 1 126 126 HIS CA C 13 55.806 0.00 . . . . . . . 453 HIS CA . 50627 1 474 . 1 . 1 126 126 HIS N N 15 117.605 0.01 . . . . . . . 453 HIS N . 50627 1 475 . 1 . 1 127 127 ASN C C 13 173.937 0.00 . . . . . . . 454 ASN C . 50627 1 476 . 1 . 1 127 127 ASN CA C 13 52.058 0.00 . . . . . . . 454 ASN CA . 50627 1 477 . 1 . 1 128 128 TYR H H 1 8.040 0.00 . . . . . . . 455 TYR H . 50627 1 478 . 1 . 1 128 128 TYR C C 13 175.545 0.00 . . . . . . . 455 TYR C . 50627 1 479 . 1 . 1 128 128 TYR CA C 13 56.214 0.00 . . . . . . . 455 TYR CA . 50627 1 480 . 1 . 1 128 128 TYR N N 15 121.798 0.03 . . . . . . . 455 TYR N . 50627 1 481 . 1 . 1 129 129 LEU H H 1 8.756 0.00 . . . . . . . 456 LEU H . 50627 1 482 . 1 . 1 129 129 LEU C C 13 176.260 0.00 . . . . . . . 456 LEU C . 50627 1 483 . 1 . 1 129 129 LEU CA C 13 53.612 0.00 . . . . . . . 456 LEU CA . 50627 1 484 . 1 . 1 129 129 LEU N N 15 123.706 0.01 . . . . . . . 456 LEU N . 50627 1 485 . 1 . 1 130 130 CYS H H 1 8.990 0.00 . . . . . . . 457 CYS H . 50627 1 486 . 1 . 1 130 130 CYS C C 13 176.082 0.00 . . . . . . . 457 CYS C . 50627 1 487 . 1 . 1 130 130 CYS CA C 13 60.047 0.01 . . . . . . . 457 CYS CA . 50627 1 488 . 1 . 1 130 130 CYS N N 15 130.612 0.03 . . . . . . . 457 CYS N . 50627 1 489 . 1 . 1 131 131 ALA H H 1 9.438 0.00 . . . . . . . 458 ALA H . 50627 1 490 . 1 . 1 131 131 ALA C C 13 177.399 0.00 . . . . . . . 458 ALA C . 50627 1 491 . 1 . 1 131 131 ALA CA C 13 53.148 0.03 . . . . . . . 458 ALA CA . 50627 1 492 . 1 . 1 131 131 ALA N N 15 133.911 0.02 . . . . . . . 458 ALA N . 50627 1 493 . 1 . 1 132 132 GLY H H 1 9.791 0.00 . . . . . . . 459 GLY H . 50627 1 494 . 1 . 1 132 132 GLY C C 13 173.933 0.00 . . . . . . . 459 GLY C . 50627 1 495 . 1 . 1 132 132 GLY CA C 13 44.803 0.00 . . . . . . . 459 GLY CA . 50627 1 496 . 1 . 1 132 132 GLY N N 15 116.138 0.00 . . . . . . . 459 GLY N . 50627 1 497 . 1 . 1 133 133 ARG H H 1 8.752 0.00 . . . . . . . 460 ARG H . 50627 1 498 . 1 . 1 133 133 ARG C C 13 175.123 0.00 . . . . . . . 460 ARG C . 50627 1 499 . 1 . 1 133 133 ARG CA C 13 54.434 0.03 . . . . . . . 460 ARG CA . 50627 1 500 . 1 . 1 133 133 ARG N N 15 127.397 0.01 . . . . . . . 460 ARG N . 50627 1 501 . 1 . 1 134 134 ASN H H 1 9.190 0.00 . . . . . . . 461 ASN H . 50627 1 502 . 1 . 1 134 134 ASN C C 13 174.523 0.00 . . . . . . . 461 ASN C . 50627 1 503 . 1 . 1 134 134 ASN CA C 13 55.072 0.01 . . . . . . . 461 ASN CA . 50627 1 504 . 1 . 1 134 134 ASN N N 15 118.823 0.02 . . . . . . . 461 ASN N . 50627 1 505 . 1 . 1 135 135 ASP H H 1 8.109 0.00 . . . . . . . 462 ASP H . 50627 1 506 . 1 . 1 135 135 ASP C C 13 175.942 0.00 . . . . . . . 462 ASP C . 50627 1 507 . 1 . 1 135 135 ASP CA C 13 52.714 0.00 . . . . . . . 462 ASP CA . 50627 1 508 . 1 . 1 135 135 ASP N N 15 116.859 0.01 . . . . . . . 462 ASP N . 50627 1 509 . 1 . 1 136 136 CYS H H 1 8.335 0.00 . . . . . . . 463 CYS H . 50627 1 510 . 1 . 1 136 136 CYS C C 13 175.648 0.00 . . . . . . . 463 CYS C . 50627 1 511 . 1 . 1 136 136 CYS CA C 13 61.441 0.00 . . . . . . . 463 CYS CA . 50627 1 512 . 1 . 1 136 136 CYS N N 15 124.491 0.01 . . . . . . . 463 CYS N . 50627 1 513 . 1 . 1 137 137 ILE H H 1 8.268 0.00 . . . . . . . 464 ILE H . 50627 1 514 . 1 . 1 137 137 ILE C C 13 174.900 0.00 . . . . . . . 464 ILE C . 50627 1 515 . 1 . 1 137 137 ILE CA C 13 61.226 0.06 . . . . . . . 464 ILE CA . 50627 1 516 . 1 . 1 137 137 ILE N N 15 123.332 0.03 . . . . . . . 464 ILE N . 50627 1 517 . 1 . 1 138 138 ILE H H 1 8.507 0.00 . . . . . . . 465 ILE H . 50627 1 518 . 1 . 1 138 138 ILE C C 13 172.886 0.00 . . . . . . . 465 ILE C . 50627 1 519 . 1 . 1 138 138 ILE CA C 13 57.546 0.00 . . . . . . . 465 ILE CA . 50627 1 520 . 1 . 1 138 138 ILE N N 15 128.522 0.02 . . . . . . . 465 ILE N . 50627 1 521 . 1 . 1 139 139 ASP H H 1 6.505 0.00 . . . . . . . 466 ASP H . 50627 1 522 . 1 . 1 139 139 ASP C C 13 177.019 0.00 . . . . . . . 466 ASP C . 50627 1 523 . 1 . 1 139 139 ASP CA C 13 51.913 0.00 . . . . . . . 466 ASP CA . 50627 1 524 . 1 . 1 139 139 ASP N N 15 125.476 0.02 . . . . . . . 466 ASP N . 50627 1 525 . 1 . 1 140 140 LYS H H 1 8.424 0.00 . . . . . . . 467 LYS H . 50627 1 526 . 1 . 1 140 140 LYS C C 13 176.701 0.00 . . . . . . . 467 LYS C . 50627 1 527 . 1 . 1 140 140 LYS CA C 13 60.451 0.00 . . . . . . . 467 LYS CA . 50627 1 528 . 1 . 1 140 140 LYS N N 15 119.211 0.01 . . . . . . . 467 LYS N . 50627 1 529 . 1 . 1 141 141 ILE H H 1 7.456 0.00 . . . . . . . 468 ILE H . 50627 1 530 . 1 . 1 141 141 ILE C C 13 178.672 0.00 . . . . . . . 468 ILE C . 50627 1 531 . 1 . 1 141 141 ILE CA C 13 62.323 0.00 . . . . . . . 468 ILE CA . 50627 1 532 . 1 . 1 141 141 ILE N N 15 115.249 0.01 . . . . . . . 468 ILE N . 50627 1 533 . 1 . 1 142 142 ARG H H 1 8.487 0.00 . . . . . . . 469 ARG H . 50627 1 534 . 1 . 1 142 142 ARG C C 13 178.586 0.00 . . . . . . . 469 ARG C . 50627 1 535 . 1 . 1 142 142 ARG CA C 13 57.326 0.00 . . . . . . . 469 ARG CA . 50627 1 536 . 1 . 1 142 142 ARG N N 15 119.000 0.01 . . . . . . . 469 ARG N . 50627 1 537 . 1 . 1 143 143 ARG H H 1 8.175 0.00 . . . . . . . 470 ARG H . 50627 1 538 . 1 . 1 143 143 ARG C C 13 175.338 0.00 . . . . . . . 470 ARG C . 50627 1 539 . 1 . 1 143 143 ARG CA C 13 59.140 0.01 . . . . . . . 470 ARG CA . 50627 1 540 . 1 . 1 143 143 ARG N N 15 119.053 0.04 . . . . . . . 470 ARG N . 50627 1 541 . 1 . 1 144 144 LYS H H 1 7.659 0.00 . . . . . . . 471 LYS H . 50627 1 542 . 1 . 1 144 144 LYS C C 13 177.067 0.00 . . . . . . . 471 LYS C . 50627 1 543 . 1 . 1 144 144 LYS CA C 13 57.281 0.00 . . . . . . . 471 LYS CA . 50627 1 544 . 1 . 1 144 144 LYS N N 15 116.834 0.01 . . . . . . . 471 LYS N . 50627 1 545 . 1 . 1 145 145 ASN H H 1 7.911 0.00 . . . . . . . 472 ASN H . 50627 1 546 . 1 . 1 145 145 ASN C C 13 175.620 0.00 . . . . . . . 472 ASN C . 50627 1 547 . 1 . 1 145 145 ASN CA C 13 55.023 0.00 . . . . . . . 472 ASN CA . 50627 1 548 . 1 . 1 145 145 ASN N N 15 116.724 0.02 . . . . . . . 472 ASN N . 50627 1 549 . 1 . 1 146 146 CYS H H 1 6.691 0.01 . . . . . . . 473 CYS H . 50627 1 550 . 1 . 1 146 146 CYS N N 15 116.385 0.02 . . . . . . . 473 CYS N . 50627 1 551 . 1 . 1 147 147 PRO C C 13 177.539 0.00 . . . . . . . 474 PRO C . 50627 1 552 . 1 . 1 147 147 PRO CA C 13 64.477 0.00 . . . . . . . 474 PRO CA . 50627 1 553 . 1 . 1 148 148 ALA H H 1 7.925 0.00 . . . . . . . 475 ALA H . 50627 1 554 . 1 . 1 148 148 ALA C C 13 180.589 0.00 . . . . . . . 475 ALA C . 50627 1 555 . 1 . 1 148 148 ALA CA C 13 56.217 0.00 . . . . . . . 475 ALA CA . 50627 1 556 . 1 . 1 148 148 ALA N N 15 120.496 0.01 . . . . . . . 475 ALA N . 50627 1 557 . 1 . 1 149 149 CYS H H 1 9.658 0.00 . . . . . . . 476 CYS H . 50627 1 558 . 1 . 1 149 149 CYS C C 13 178.210 0.00 . . . . . . . 476 CYS C . 50627 1 559 . 1 . 1 149 149 CYS CA C 13 64.997 0.05 . . . . . . . 476 CYS CA . 50627 1 560 . 1 . 1 149 149 CYS N N 15 123.404 0.01 . . . . . . . 476 CYS N . 50627 1 561 . 1 . 1 150 150 ARG H H 1 8.431 0.00 . . . . . . . 477 ARG H . 50627 1 562 . 1 . 1 150 150 ARG C C 13 177.866 0.00 . . . . . . . 477 ARG C . 50627 1 563 . 1 . 1 150 150 ARG CA C 13 60.148 0.04 . . . . . . . 477 ARG CA . 50627 1 564 . 1 . 1 150 150 ARG N N 15 122.493 0.01 . . . . . . . 477 ARG N . 50627 1 565 . 1 . 1 151 151 TYR H H 1 9.280 0.00 . . . . . . . 478 TYR H . 50627 1 566 . 1 . 1 151 151 TYR C C 13 176.981 0.00 . . . . . . . 478 TYR C . 50627 1 567 . 1 . 1 151 151 TYR CA C 13 62.000 0.00 . . . . . . . 478 TYR CA . 50627 1 568 . 1 . 1 151 151 TYR N N 15 121.512 0.02 . . . . . . . 478 TYR N . 50627 1 569 . 1 . 1 152 152 ARG H H 1 8.325 0.00 . . . . . . . 479 ARG H . 50627 1 570 . 1 . 1 152 152 ARG C C 13 178.810 0.00 . . . . . . . 479 ARG C . 50627 1 571 . 1 . 1 152 152 ARG CA C 13 59.910 0.00 . . . . . . . 479 ARG CA . 50627 1 572 . 1 . 1 152 152 ARG N N 15 119.419 0.01 . . . . . . . 479 ARG N . 50627 1 573 . 1 . 1 153 153 LYS H H 1 8.065 0.00 . . . . . . . 480 LYS H . 50627 1 574 . 1 . 1 153 153 LYS C C 13 179.305 0.00 . . . . . . . 480 LYS C . 50627 1 575 . 1 . 1 153 153 LYS CA C 13 59.809 0.01 . . . . . . . 480 LYS CA . 50627 1 576 . 1 . 1 153 153 LYS N N 15 120.292 0.00 . . . . . . . 480 LYS N . 50627 1 577 . 1 . 1 154 154 CYS H H 1 8.429 0.00 . . . . . . . 481 CYS H . 50627 1 578 . 1 . 1 154 154 CYS C C 13 176.871 0.00 . . . . . . . 481 CYS C . 50627 1 579 . 1 . 1 154 154 CYS CA C 13 63.814 0.00 . . . . . . . 481 CYS CA . 50627 1 580 . 1 . 1 154 154 CYS N N 15 119.879 0.02 . . . . . . . 481 CYS N . 50627 1 581 . 1 . 1 155 155 LEU H H 1 7.913 0.00 . . . . . . . 482 LEU H . 50627 1 582 . 1 . 1 155 155 LEU C C 13 182.264 0.00 . . . . . . . 482 LEU C . 50627 1 583 . 1 . 1 155 155 LEU CA C 13 57.619 0.00 . . . . . . . 482 LEU CA . 50627 1 584 . 1 . 1 155 155 LEU N N 15 119.324 0.02 . . . . . . . 482 LEU N . 50627 1 585 . 1 . 1 156 156 GLN H H 1 8.796 0.00 . . . . . . . 483 GLN H . 50627 1 586 . 1 . 1 156 156 GLN C C 13 177.778 0.00 . . . . . . . 483 GLN C . 50627 1 587 . 1 . 1 156 156 GLN CA C 13 58.641 0.02 . . . . . . . 483 GLN CA . 50627 1 588 . 1 . 1 156 156 GLN N N 15 122.527 0.01 . . . . . . . 483 GLN N . 50627 1 589 . 1 . 1 157 157 ALA H H 1 7.985 0.00 . . . . . . . 484 ALA H . 50627 1 590 . 1 . 1 157 157 ALA C C 13 176.692 0.00 . . . . . . . 484 ALA C . 50627 1 591 . 1 . 1 157 157 ALA CA C 13 52.940 0.00 . . . . . . . 484 ALA CA . 50627 1 592 . 1 . 1 157 157 ALA N N 15 119.835 0.02 . . . . . . . 484 ALA N . 50627 1 593 . 1 . 1 158 158 GLY H H 1 7.421 0.00 . . . . . . . 485 GLY H . 50627 1 594 . 1 . 1 158 158 GLY C C 13 175.110 0.00 . . . . . . . 485 GLY C . 50627 1 595 . 1 . 1 158 158 GLY CA C 13 44.319 0.00 . . . . . . . 485 GLY CA . 50627 1 596 . 1 . 1 158 158 GLY N N 15 102.284 0.02 . . . . . . . 485 GLY N . 50627 1 597 . 1 . 1 159 159 MET H H 1 7.599 0.00 . . . . . . . 486 MET H . 50627 1 598 . 1 . 1 159 159 MET C C 13 175.772 0.00 . . . . . . . 486 MET C . 50627 1 599 . 1 . 1 159 159 MET CA C 13 57.825 0.01 . . . . . . . 486 MET CA . 50627 1 600 . 1 . 1 159 159 MET N N 15 120.740 0.01 . . . . . . . 486 MET N . 50627 1 601 . 1 . 1 160 160 ASN H H 1 8.513 0.00 . . . . . . . 487 ASN H . 50627 1 602 . 1 . 1 160 160 ASN C C 13 174.288 0.00 . . . . . . . 487 ASN C . 50627 1 603 . 1 . 1 160 160 ASN CA C 13 53.150 0.02 . . . . . . . 487 ASN CA . 50627 1 604 . 1 . 1 160 160 ASN N N 15 118.499 0.00 . . . . . . . 487 ASN N . 50627 1 605 . 1 . 1 161 161 LEU H H 1 9.030 0.00 . . . . . . . 488 LEU H . 50627 1 606 . 1 . 1 161 161 LEU C C 13 177.298 0.00 . . . . . . . 488 LEU C . 50627 1 607 . 1 . 1 161 161 LEU CA C 13 56.535 0.00 . . . . . . . 488 LEU CA . 50627 1 608 . 1 . 1 161 161 LEU N N 15 125.616 0.01 . . . . . . . 488 LEU N . 50627 1 609 . 1 . 1 162 162 GLU H H 1 8.421 0.00 . . . . . . . 489 GLU H . 50627 1 610 . 1 . 1 162 162 GLU C C 13 176.227 0.00 . . . . . . . 489 GLU C . 50627 1 611 . 1 . 1 162 162 GLU CA C 13 56.660 0.02 . . . . . . . 489 GLU CA . 50627 1 612 . 1 . 1 162 162 GLU CB C 13 29.821 0.00 . . . . . . . 489 GLU CB . 50627 1 613 . 1 . 1 162 162 GLU N N 15 120.346 0.04 . . . . . . . 489 GLU N . 50627 1 614 . 1 . 1 163 163 ALA H H 1 8.106 0.00 . . . . . . . 490 ALA H . 50627 1 615 . 1 . 1 163 163 ALA C C 13 177.638 0.00 . . . . . . . 490 ALA C . 50627 1 616 . 1 . 1 163 163 ALA CA C 13 52.784 0.01 . . . . . . . 490 ALA CA . 50627 1 617 . 1 . 1 163 163 ALA CB C 13 18.592 0.00 . . . . . . . 490 ALA CB . 50627 1 618 . 1 . 1 163 163 ALA N N 15 124.822 0.01 . . . . . . . 490 ALA N . 50627 1 619 . 1 . 1 164 164 ARG H H 1 8.368 0.00 . . . . . . . 491 ARG H . 50627 1 620 . 1 . 1 164 164 ARG CA C 13 56.269 0.00 . . . . . . . 491 ARG CA . 50627 1 621 . 1 . 1 164 164 ARG N N 15 120.251 0.02 . . . . . . . 491 ARG N . 50627 1 622 . 1 . 1 165 165 LYS H H 1 8.333 0.00 . . . . . . . 492 LYS H . 50627 1 623 . 1 . 1 165 165 LYS CA C 13 56.420 0.00 . . . . . . . 492 LYS CA . 50627 1 624 . 1 . 1 165 165 LYS N N 15 123.096 0.00 . . . . . . . 492 LYS N . 50627 1 625 . 1 . 1 166 166 THR H H 1 8.088 0.01 . . . . . . . 493 THR H . 50627 1 626 . 1 . 1 166 166 THR C C 13 174.318 0.00 . . . . . . . 493 THR C . 50627 1 627 . 1 . 1 166 166 THR N N 15 116.296 0.00 . . . . . . . 493 THR N . 50627 1 628 . 1 . 1 167 167 LYS H H 1 8.359 0.00 . . . . . . . 494 LYS H . 50627 1 629 . 1 . 1 167 167 LYS C C 13 176.382 0.00 . . . . . . . 494 LYS C . 50627 1 630 . 1 . 1 167 167 LYS CA C 13 56.218 0.00 . . . . . . . 494 LYS CA . 50627 1 631 . 1 . 1 167 167 LYS N N 15 124.920 0.01 . . . . . . . 494 LYS N . 50627 1 632 . 1 . 1 168 168 LYS H H 1 8.304 0.00 . . . . . . . 495 LYS H . 50627 1 633 . 1 . 1 168 168 LYS C C 13 176.339 0.00 . . . . . . . 495 LYS C . 50627 1 634 . 1 . 1 168 168 LYS CA C 13 56.277 0.00 . . . . . . . 495 LYS CA . 50627 1 635 . 1 . 1 168 168 LYS CB C 13 33.139 0.00 . . . . . . . 495 LYS CB . 50627 1 636 . 1 . 1 168 168 LYS N N 15 123.937 0.02 . . . . . . . 495 LYS N . 50627 1 637 . 1 . 1 169 169 LYS H H 1 8.388 0.00 . . . . . . . 496 LYS H . 50627 1 638 . 1 . 1 169 169 LYS C C 13 176.311 0.00 . . . . . . . 496 LYS C . 50627 1 639 . 1 . 1 169 169 LYS CA C 13 56.205 0.01 . . . . . . . 496 LYS CA . 50627 1 640 . 1 . 1 169 169 LYS CB C 13 32.957 0.05 . . . . . . . 496 LYS CB . 50627 1 641 . 1 . 1 169 169 LYS N N 15 124.393 0.02 . . . . . . . 496 LYS N . 50627 1 642 . 1 . 1 170 170 ILE H H 1 8.220 0.00 . . . . . . . 497 ILE H . 50627 1 643 . 1 . 1 170 170 ILE C C 13 176.075 0.00 . . . . . . . 497 ILE C . 50627 1 644 . 1 . 1 170 170 ILE CA C 13 60.834 0.01 . . . . . . . 497 ILE CA . 50627 1 645 . 1 . 1 170 170 ILE CB C 13 38.766 0.06 . . . . . . . 497 ILE CB . 50627 1 646 . 1 . 1 170 170 ILE N N 15 123.846 0.01 . . . . . . . 497 ILE N . 50627 1 647 . 1 . 1 171 171 LYS H H 1 8.422 0.00 . . . . . . . 498 LYS H . 50627 1 648 . 1 . 1 171 171 LYS C C 13 176.792 0.00 . . . . . . . 498 LYS C . 50627 1 649 . 1 . 1 171 171 LYS CA C 13 56.538 0.00 . . . . . . . 498 LYS CA . 50627 1 650 . 1 . 1 171 171 LYS CB C 13 33.077 0.00 . . . . . . . 498 LYS CB . 50627 1 651 . 1 . 1 171 171 LYS N N 15 126.797 0.03 . . . . . . . 498 LYS N . 50627 1 652 . 1 . 1 172 172 GLY H H 1 8.379 0.00 . . . . . . . 499 GLY H . 50627 1 653 . 1 . 1 172 172 GLY C C 13 173.895 0.00 . . . . . . . 499 GLY C . 50627 1 654 . 1 . 1 172 172 GLY CA C 13 45.096 0.00 . . . . . . . 499 GLY CA . 50627 1 655 . 1 . 1 172 172 GLY N N 15 111.017 0.02 . . . . . . . 499 GLY N . 50627 1 656 . 1 . 1 173 173 ILE H H 1 8.002 0.00 . . . . . . . 500 ILE H . 50627 1 657 . 1 . 1 173 173 ILE C C 13 176.393 0.00 . . . . . . . 500 ILE C . 50627 1 658 . 1 . 1 173 173 ILE CA C 13 61.052 0.02 . . . . . . . 500 ILE CA . 50627 1 659 . 1 . 1 173 173 ILE CB C 13 38.892 0.05 . . . . . . . 500 ILE CB . 50627 1 660 . 1 . 1 173 173 ILE N N 15 120.541 0.01 . . . . . . . 500 ILE N . 50627 1 661 . 1 . 1 174 174 GLN H H 1 8.498 0.00 . . . . . . . 501 GLN H . 50627 1 662 . 1 . 1 174 174 GLN C C 13 175.727 0.00 . . . . . . . 501 GLN C . 50627 1 663 . 1 . 1 174 174 GLN CA C 13 55.754 0.00 . . . . . . . 501 GLN CA . 50627 1 664 . 1 . 1 174 174 GLN CB C 13 29.324 0.00 . . . . . . . 501 GLN CB . 50627 1 665 . 1 . 1 174 174 GLN N N 15 125.295 0.02 . . . . . . . 501 GLN N . 50627 1 666 . 1 . 1 175 175 GLN H H 1 8.421 0.00 . . . . . . . 502 GLN H . 50627 1 667 . 1 . 1 175 175 GLN C C 13 175.591 0.00 . . . . . . . 502 GLN C . 50627 1 668 . 1 . 1 175 175 GLN CA C 13 55.727 0.00 . . . . . . . 502 GLN CA . 50627 1 669 . 1 . 1 175 175 GLN CB C 13 29.523 0.00 . . . . . . . 502 GLN CB . 50627 1 670 . 1 . 1 175 175 GLN N N 15 123.029 0.02 . . . . . . . 502 GLN N . 50627 1 671 . 1 . 1 176 176 ALA H H 1 8.430 0.00 . . . . . . . 503 ALA H . 50627 1 672 . 1 . 1 176 176 ALA C C 13 177.949 0.00 . . . . . . . 503 ALA C . 50627 1 673 . 1 . 1 176 176 ALA CA C 13 52.594 0.02 . . . . . . . 503 ALA CA . 50627 1 674 . 1 . 1 176 176 ALA CB C 13 19.354 0.00 . . . . . . . 503 ALA CB . 50627 1 675 . 1 . 1 176 176 ALA N N 15 126.265 0.01 . . . . . . . 503 ALA N . 50627 1 676 . 1 . 1 177 177 THR H H 1 8.224 0.00 . . . . . . . 504 THR H . 50627 1 677 . 1 . 1 177 177 THR C C 13 174.790 0.00 . . . . . . . 504 THR C . 50627 1 678 . 1 . 1 177 177 THR CA C 13 61.665 0.00 . . . . . . . 504 THR CA . 50627 1 679 . 1 . 1 177 177 THR CB C 13 69.755 0.00 . . . . . . . 504 THR CB . 50627 1 680 . 1 . 1 177 177 THR N N 15 114.019 0.02 . . . . . . . 504 THR N . 50627 1 681 . 1 . 1 178 178 THR H H 1 8.113 0.00 . . . . . . . 505 THR H . 50627 1 682 . 1 . 1 178 178 THR C C 13 174.967 0.00 . . . . . . . 505 THR C . 50627 1 683 . 1 . 1 178 178 THR CA C 13 61.801 0.06 . . . . . . . 505 THR CA . 50627 1 684 . 1 . 1 178 178 THR CB C 13 69.797 0.00 . . . . . . . 505 THR CB . 50627 1 685 . 1 . 1 178 178 THR N N 15 116.249 0.01 . . . . . . . 505 THR N . 50627 1 686 . 1 . 1 179 179 GLY H H 1 8.394 0.00 . . . . . . . 506 GLY H . 50627 1 687 . 1 . 1 179 179 GLY C C 13 173.968 0.00 . . . . . . . 506 GLY C . 50627 1 688 . 1 . 1 179 179 GLY CA C 13 45.224 0.02 . . . . . . . 506 GLY CA . 50627 1 689 . 1 . 1 179 179 GLY N N 15 111.836 0.01 . . . . . . . 506 GLY N . 50627 1 690 . 1 . 1 180 180 VAL H H 1 7.974 0.00 . . . . . . . 507 VAL H . 50627 1 691 . 1 . 1 180 180 VAL C C 13 176.348 0.00 . . . . . . . 507 VAL C . 50627 1 692 . 1 . 1 180 180 VAL CA C 13 62.073 0.00 . . . . . . . 507 VAL CA . 50627 1 693 . 1 . 1 180 180 VAL CB C 13 32.884 0.00 . . . . . . . 507 VAL CB . 50627 1 694 . 1 . 1 180 180 VAL N N 15 119.617 0.00 . . . . . . . 507 VAL N . 50627 1 695 . 1 . 1 181 181 SER H H 1 8.441 0.00 . . . . . . . 508 SER H . 50627 1 696 . 1 . 1 181 181 SER C C 13 174.564 0.00 . . . . . . . 508 SER C . 50627 1 697 . 1 . 1 181 181 SER CA C 13 58.227 0.01 . . . . . . . 508 SER CA . 50627 1 698 . 1 . 1 181 181 SER CB C 13 63.666 0.00 . . . . . . . 508 SER CB . 50627 1 699 . 1 . 1 181 181 SER N N 15 120.327 0.01 . . . . . . . 508 SER N . 50627 1 700 . 1 . 1 182 182 GLN H H 1 8.498 0.00 . . . . . . . 509 GLN H . 50627 1 701 . 1 . 1 182 182 GLN C C 13 175.954 0.00 . . . . . . . 509 GLN C . 50627 1 702 . 1 . 1 182 182 GLN CA C 13 55.840 0.00 . . . . . . . 509 GLN CA . 50627 1 703 . 1 . 1 182 182 GLN CB C 13 29.469 0.00 . . . . . . . 509 GLN CB . 50627 1 704 . 1 . 1 182 182 GLN N N 15 123.193 0.01 . . . . . . . 509 GLN N . 50627 1 705 . 1 . 1 183 183 GLU H H 1 8.468 0.00 . . . . . . . 510 GLU H . 50627 1 706 . 1 . 1 183 183 GLU C C 13 176.770 0.00 . . . . . . . 510 GLU C . 50627 1 707 . 1 . 1 183 183 GLU CA C 13 56.779 0.01 . . . . . . . 510 GLU CA . 50627 1 708 . 1 . 1 183 183 GLU CB C 13 30.115 0.06 . . . . . . . 510 GLU CB . 50627 1 709 . 1 . 1 183 183 GLU N N 15 122.623 0.01 . . . . . . . 510 GLU N . 50627 1 710 . 1 . 1 184 184 THR H H 1 8.207 0.00 . . . . . . . 511 THR H . 50627 1 711 . 1 . 1 184 184 THR C C 13 174.591 0.00 . . . . . . . 511 THR C . 50627 1 712 . 1 . 1 184 184 THR CA C 13 61.671 0.01 . . . . . . . 511 THR CA . 50627 1 713 . 1 . 1 184 184 THR CB C 13 69.780 0.00 . . . . . . . 511 THR CB . 50627 1 714 . 1 . 1 184 184 THR N N 15 115.583 0.01 . . . . . . . 511 THR N . 50627 1 715 . 1 . 1 185 185 SER H H 1 8.310 0.00 . . . . . . . 512 SER H . 50627 1 716 . 1 . 1 185 185 SER C C 13 174.404 0.00 . . . . . . . 512 SER C . 50627 1 717 . 1 . 1 185 185 SER CA C 13 58.454 0.01 . . . . . . . 512 SER CA . 50627 1 718 . 1 . 1 185 185 SER CB C 13 63.709 0.02 . . . . . . . 512 SER CB . 50627 1 719 . 1 . 1 185 185 SER N N 15 118.518 0.03 . . . . . . . 512 SER N . 50627 1 720 . 1 . 1 186 186 GLU H H 1 8.372 0.00 . . . . . . . 513 GLU H . 50627 1 721 . 1 . 1 186 186 GLU C C 13 175.836 0.00 . . . . . . . 513 GLU C . 50627 1 722 . 1 . 1 186 186 GLU CA C 13 56.471 0.02 . . . . . . . 513 GLU CA . 50627 1 723 . 1 . 1 186 186 GLU CB C 13 30.338 0.00 . . . . . . . 513 GLU CB . 50627 1 724 . 1 . 1 186 186 GLU N N 15 122.824 0.02 . . . . . . . 513 GLU N . 50627 1 725 . 1 . 1 187 187 ASN H H 1 8.401 0.00 . . . . . . . 514 ASN H . 50627 1 726 . 1 . 1 187 187 ASN CA C 13 51.274 0.00 . . . . . . . 514 ASN CA . 50627 1 727 . 1 . 1 187 187 ASN CB C 13 38.863 0.00 . . . . . . . 514 ASN CB . 50627 1 728 . 1 . 1 187 187 ASN N N 15 120.814 0.01 . . . . . . . 514 ASN N . 50627 1 729 . 1 . 1 188 188 PRO C C 13 177.607 0.00 . . . . . . . 515 PRO C . 50627 1 730 . 1 . 1 188 188 PRO CA C 13 63.818 0.00 . . . . . . . 515 PRO CA . 50627 1 731 . 1 . 1 189 189 GLY H H 1 8.411 0.00 . . . . . . . 516 GLY H . 50627 1 732 . 1 . 1 189 189 GLY C C 13 174.027 0.00 . . . . . . . 516 GLY C . 50627 1 733 . 1 . 1 189 189 GLY CA C 13 45.329 0.01 . . . . . . . 516 GLY CA . 50627 1 734 . 1 . 1 189 189 GLY N N 15 108.792 0.01 . . . . . . . 516 GLY N . 50627 1 735 . 1 . 1 190 190 ASN H H 1 8.134 0.00 . . . . . . . 517 ASN H . 50627 1 736 . 1 . 1 190 190 ASN C C 13 175.252 0.00 . . . . . . . 517 ASN C . 50627 1 737 . 1 . 1 190 190 ASN CA C 13 53.203 0.02 . . . . . . . 517 ASN CA . 50627 1 738 . 1 . 1 190 190 ASN CB C 13 38.628 0.00 . . . . . . . 517 ASN CB . 50627 1 739 . 1 . 1 190 190 ASN N N 15 119.101 0.04 . . . . . . . 517 ASN N . 50627 1 740 . 1 . 1 191 191 LYS H H 1 8.203 0.00 . . . . . . . 518 LYS H . 50627 1 741 . 1 . 1 191 191 LYS C C 13 176.573 0.00 . . . . . . . 518 LYS C . 50627 1 742 . 1 . 1 191 191 LYS CA C 13 56.252 0.02 . . . . . . . 518 LYS CA . 50627 1 743 . 1 . 1 191 191 LYS CB C 13 32.877 0.03 . . . . . . . 518 LYS CB . 50627 1 744 . 1 . 1 191 191 LYS N N 15 121.971 0.02 . . . . . . . 518 LYS N . 50627 1 745 . 1 . 1 192 192 THR H H 1 8.197 0.00 . . . . . . . 519 THR H . 50627 1 746 . 1 . 1 192 192 THR C C 13 174.155 0.00 . . . . . . . 519 THR C . 50627 1 747 . 1 . 1 192 192 THR CA C 13 62.218 0.00 . . . . . . . 519 THR CA . 50627 1 748 . 1 . 1 192 192 THR CB C 13 69.792 0.00 . . . . . . . 519 THR CB . 50627 1 749 . 1 . 1 192 192 THR N N 15 117.353 0.01 . . . . . . . 519 THR N . 50627 1 750 . 1 . 1 193 193 ILE H H 1 8.232 0.00 . . . . . . . 520 ILE H . 50627 1 751 . 1 . 1 193 193 ILE C C 13 175.866 0.00 . . . . . . . 520 ILE C . 50627 1 752 . 1 . 1 193 193 ILE CA C 13 60.776 0.01 . . . . . . . 520 ILE CA . 50627 1 753 . 1 . 1 193 193 ILE CB C 13 38.543 0.02 . . . . . . . 520 ILE CB . 50627 1 754 . 1 . 1 193 193 ILE N N 15 125.329 0.01 . . . . . . . 520 ILE N . 50627 1 755 . 1 . 1 194 194 VAL H H 1 8.292 0.00 . . . . . . . 521 VAL H . 50627 1 756 . 1 . 1 194 194 VAL CA C 13 59.693 0.00 . . . . . . . 521 VAL CA . 50627 1 757 . 1 . 1 194 194 VAL CB C 13 32.503 0.00 . . . . . . . 521 VAL CB . 50627 1 758 . 1 . 1 194 194 VAL N N 15 127.770 0.02 . . . . . . . 521 VAL N . 50627 1 759 . 1 . 1 195 195 PRO C C 13 176.397 0.00 . . . . . . . 522 PRO C . 50627 1 760 . 1 . 1 195 195 PRO CA C 13 62.995 0.00 . . . . . . . 522 PRO CA . 50627 1 761 . 1 . 1 195 195 PRO CB C 13 32.142 0.00 . . . . . . . 522 PRO CB . 50627 1 762 . 1 . 1 196 196 ALA H H 1 8.371 0.00 . . . . . . . 523 ALA H . 50627 1 763 . 1 . 1 196 196 ALA C C 13 177.839 0.00 . . . . . . . 523 ALA C . 50627 1 764 . 1 . 1 196 196 ALA CA C 13 52.414 0.00 . . . . . . . 523 ALA CA . 50627 1 765 . 1 . 1 196 196 ALA CB C 13 19.377 0.01 . . . . . . . 523 ALA CB . 50627 1 766 . 1 . 1 196 196 ALA N N 15 125.069 0.00 . . . . . . . 523 ALA N . 50627 1 767 . 1 . 1 197 197 THR H H 1 8.094 0.00 . . . . . . . 524 THR H . 50627 1 768 . 1 . 1 197 197 THR C C 13 173.563 0.00 . . . . . . . 524 THR C . 50627 1 769 . 1 . 1 197 197 THR CA C 13 61.570 0.00 . . . . . . . 524 THR CA . 50627 1 770 . 1 . 1 197 197 THR CB C 13 69.916 0.02 . . . . . . . 524 THR CB . 50627 1 771 . 1 . 1 197 197 THR N N 15 114.559 0.01 . . . . . . . 524 THR N . 50627 1 772 . 1 . 1 198 198 LEU H H 1 7.898 0.00 . . . . . . . 525 LEU H . 50627 1 773 . 1 . 1 198 198 LEU CA C 13 56.776 0.00 . . . . . . . 525 LEU CA . 50627 1 774 . 1 . 1 198 198 LEU CB C 13 43.342 0.00 . . . . . . . 525 LEU CB . 50627 1 775 . 1 . 1 198 198 LEU N N 15 130.990 0.01 . . . . . . . 525 LEU N . 50627 1 stop_ save_