data_50220 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50220 _Entry.Title ; Staphylococcus aureus EF-GC3 methyl chemical shift assignments in complex with FusB ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-04-01 _Entry.Accession_date 2020-04-01 _Entry.Last_release_date 2020-04-09 _Entry.Original_release_date 2020-04-09 _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 'Chemical shift assignments for methyl containing side chains of EF-GC3 from Staphylococcus aureus when bound to FusB.' _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 Jennifer Tomlinson . H. . . 50220 2 Arnout Kalverda . P. . . 50220 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'J Tomlinson group; Faculty of Biological Sciences, University of Leeds, UK' . 50220 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50220 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 264 50220 '1H chemical shifts' 361 50220 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 . . 2021-05-17 2020-04-01 update BMRB 'update entry citation' 50220 1 . . 2020-10-07 2020-04-01 original author 'original release' 50220 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25504 'Backbone assignments for the same protein system' 50220 BMRB 50221 'EF-GC3 from Staphylococcus aureus in apo form' 50220 PDB 2MZW 'Structure of Staphylococcus aureus EF-G.' 50220 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50220 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32999060 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Fusidic acid resistance through changes in the dynamics of the drug target ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U. S. A.' _Citation.Journal_name_full . _Citation.Journal_volume 117 _Citation.Journal_issue 41 _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 25523 _Citation.Page_last 25531 _Citation.Year 2020 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Jennifer Tomlinson . H. . . 50220 1 2 Arnout Kalverda . P. . . 50220 1 3 Antonio Calabrese . N. . . 50220 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'antibiotic resistance, Elongation Factor G, NMR, FusB, conformational flexibility' 50220 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50220 _Assembly.ID 1 _Assembly.Name 'Staphylococcus aureus FusB:EF-GC3 complex' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 1 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 60496.31 _Assembly.Enzyme_commission_number . _Assembly.Details 'EF-GC3 bound to FusB in a 1:1 complex. Zinc ion coordinated by FusB C-terminal domain.' _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 EF-GC3 1 $entity_1 . . yes native no no . . . 50220 1 2 FusB 2 $entity_2 . . no native no no . . . 50220 1 3 'ZINC ION' 3 $entity_ZN . . no native no no . . . 50220 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 . 2 . 2 CYS 177 177 SG . 3 . 3 ZN 1 1 ZN . . . . . . . . . . . . 50220 1 2 coordination single . 2 . 2 CYS 180 180 SG . 3 . 3 ZN 1 1 ZN . . . . . . . . . . . . 50220 1 3 coordination single . 2 . 2 CYS 209 209 SG . 3 . 3 ZN 1 1 ZN . . . . . . . . . . . . 50220 1 4 coordination single . 2 . 2 CYS 215 215 SG . 3 . 3 ZN 1 1 ZN . . . . . . . . . . . . 50220 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'FusB binding to EF-G confers resistance to the antibiotic fusidic acid that otherwise inhibits EF-G.' 50220 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50220 _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 ; MEFPEPVIHLSVEPKSKADQ DKMTQALVKLQEEDPTFHAH TDEETGQVIIGGMGELHLDI LVDRMKKEFNVECNVGAPMV SYRETFKSSAQVQGKFSRQS GGRGQYGDVHIEFTPNETGA GFEFENAIVGGVVPREYIPS VEAGLKDAMENGVLAGYPLI DVKAKLYDGSYHDVDSSEMA FKIAASLALKEAAKKCDPVI LEPMMKVTIEMPEEYMGDIM GDVTSRRGRVDGMEPRGNAQ VVNAYVPLSEMFGYATSLRS NTQGRGTYTMYFDHYAEVPK SIAEDIIKKNKG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'Residues are numbered from 401 as this is a truncated form of EF-G comprising domains III-V.' _Entity.Polymer_author_seq_details ; This is a truncated form of the protein comprising domains III-V and beginning at residue 401 of full length EF-G. Residues 694-701 represent a non-native affinity tag. ; _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 292 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation 'Truncation of full length EF-G to comprise domains III-V (residues 401-693).' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 32272.721 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes NCBI P68790 . EF-G . . . . . . . . . . . . . . 50220 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'EF-G translocates the ribosome to allow access for the next tRNA to the next mRNA codon following peptide bond formation.' 50220 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 1 401 MET . 50220 1 2 402 GLU . 50220 1 3 403 PHE . 50220 1 4 404 PRO . 50220 1 5 405 GLU . 50220 1 6 406 PRO . 50220 1 7 407 VAL . 50220 1 8 408 ILE . 50220 1 9 409 HIS . 50220 1 10 410 LEU . 50220 1 11 411 SER . 50220 1 12 412 VAL . 50220 1 13 413 GLU . 50220 1 14 414 PRO . 50220 1 15 415 LYS . 50220 1 16 416 SER . 50220 1 17 417 LYS . 50220 1 18 418 ALA . 50220 1 19 419 ASP . 50220 1 20 420 GLN . 50220 1 21 421 ASP . 50220 1 22 422 LYS . 50220 1 23 423 MET . 50220 1 24 424 THR . 50220 1 25 425 GLN . 50220 1 26 426 ALA . 50220 1 27 427 LEU . 50220 1 28 428 VAL . 50220 1 29 429 LYS . 50220 1 30 430 LEU . 50220 1 31 431 GLN . 50220 1 32 432 GLU . 50220 1 33 433 GLU . 50220 1 34 434 ASP . 50220 1 35 435 PRO . 50220 1 36 436 THR . 50220 1 37 437 PHE . 50220 1 38 438 HIS . 50220 1 39 439 ALA . 50220 1 40 440 HIS . 50220 1 41 441 THR . 50220 1 42 442 ASP . 50220 1 43 443 GLU . 50220 1 44 444 GLU . 50220 1 45 445 THR . 50220 1 46 446 GLY . 50220 1 47 447 GLN . 50220 1 48 448 VAL . 50220 1 49 449 ILE . 50220 1 50 450 ILE . 50220 1 51 451 GLY . 50220 1 52 452 GLY . 50220 1 53 453 MET . 50220 1 54 454 GLY . 50220 1 55 455 GLU . 50220 1 56 456 LEU . 50220 1 57 457 HIS . 50220 1 58 458 LEU . 50220 1 59 459 ASP . 50220 1 60 460 ILE . 50220 1 61 461 LEU . 50220 1 62 462 VAL . 50220 1 63 463 ASP . 50220 1 64 464 ARG . 50220 1 65 465 MET . 50220 1 66 466 LYS . 50220 1 67 467 LYS . 50220 1 68 468 GLU . 50220 1 69 469 PHE . 50220 1 70 470 ASN . 50220 1 71 471 VAL . 50220 1 72 472 GLU . 50220 1 73 473 CYS . 50220 1 74 474 ASN . 50220 1 75 475 VAL . 50220 1 76 476 GLY . 50220 1 77 477 ALA . 50220 1 78 478 PRO . 50220 1 79 479 MET . 50220 1 80 480 VAL . 50220 1 81 481 SER . 50220 1 82 482 TYR . 50220 1 83 483 ARG . 50220 1 84 484 GLU . 50220 1 85 485 THR . 50220 1 86 486 PHE . 50220 1 87 487 LYS . 50220 1 88 488 SER . 50220 1 89 489 SER . 50220 1 90 490 ALA . 50220 1 91 491 GLN . 50220 1 92 492 VAL . 50220 1 93 493 GLN . 50220 1 94 494 GLY . 50220 1 95 495 LYS . 50220 1 96 496 PHE . 50220 1 97 497 SER . 50220 1 98 498 ARG . 50220 1 99 499 GLN . 50220 1 100 500 SER . 50220 1 101 501 GLY . 50220 1 102 502 GLY . 50220 1 103 503 ARG . 50220 1 104 504 GLY . 50220 1 105 505 GLN . 50220 1 106 506 TYR . 50220 1 107 507 GLY . 50220 1 108 508 ASP . 50220 1 109 509 VAL . 50220 1 110 510 HIS . 50220 1 111 511 ILE . 50220 1 112 512 GLU . 50220 1 113 513 PHE . 50220 1 114 514 THR . 50220 1 115 515 PRO . 50220 1 116 516 ASN . 50220 1 117 517 GLU . 50220 1 118 518 THR . 50220 1 119 519 GLY . 50220 1 120 520 ALA . 50220 1 121 521 GLY . 50220 1 122 522 PHE . 50220 1 123 523 GLU . 50220 1 124 524 PHE . 50220 1 125 525 GLU . 50220 1 126 526 ASN . 50220 1 127 527 ALA . 50220 1 128 528 ILE . 50220 1 129 529 VAL . 50220 1 130 530 GLY . 50220 1 131 531 GLY . 50220 1 132 532 VAL . 50220 1 133 533 VAL . 50220 1 134 534 PRO . 50220 1 135 535 ARG . 50220 1 136 536 GLU . 50220 1 137 537 TYR . 50220 1 138 538 ILE . 50220 1 139 539 PRO . 50220 1 140 540 SER . 50220 1 141 541 VAL . 50220 1 142 542 GLU . 50220 1 143 543 ALA . 50220 1 144 544 GLY . 50220 1 145 545 LEU . 50220 1 146 546 LYS . 50220 1 147 547 ASP . 50220 1 148 548 ALA . 50220 1 149 549 MET . 50220 1 150 550 GLU . 50220 1 151 551 ASN . 50220 1 152 552 GLY . 50220 1 153 553 VAL . 50220 1 154 554 LEU . 50220 1 155 555 ALA . 50220 1 156 556 GLY . 50220 1 157 557 TYR . 50220 1 158 558 PRO . 50220 1 159 559 LEU . 50220 1 160 560 ILE . 50220 1 161 561 ASP . 50220 1 162 562 VAL . 50220 1 163 563 LYS . 50220 1 164 564 ALA . 50220 1 165 565 LYS . 50220 1 166 566 LEU . 50220 1 167 567 TYR . 50220 1 168 568 ASP . 50220 1 169 569 GLY . 50220 1 170 570 SER . 50220 1 171 571 TYR . 50220 1 172 572 HIS . 50220 1 173 573 ASP . 50220 1 174 574 VAL . 50220 1 175 575 ASP . 50220 1 176 576 SER . 50220 1 177 577 SER . 50220 1 178 578 GLU . 50220 1 179 579 MET . 50220 1 180 580 ALA . 50220 1 181 581 PHE . 50220 1 182 582 LYS . 50220 1 183 583 ILE . 50220 1 184 584 ALA . 50220 1 185 585 ALA . 50220 1 186 586 SER . 50220 1 187 587 LEU . 50220 1 188 588 ALA . 50220 1 189 589 LEU . 50220 1 190 590 LYS . 50220 1 191 591 GLU . 50220 1 192 592 ALA . 50220 1 193 593 ALA . 50220 1 194 594 LYS . 50220 1 195 595 LYS . 50220 1 196 596 CYS . 50220 1 197 597 ASP . 50220 1 198 598 PRO . 50220 1 199 599 VAL . 50220 1 200 600 ILE . 50220 1 201 601 LEU . 50220 1 202 602 GLU . 50220 1 203 603 PRO . 50220 1 204 604 MET . 50220 1 205 605 MET . 50220 1 206 606 LYS . 50220 1 207 607 VAL . 50220 1 208 608 THR . 50220 1 209 609 ILE . 50220 1 210 610 GLU . 50220 1 211 611 MET . 50220 1 212 612 PRO . 50220 1 213 613 GLU . 50220 1 214 614 GLU . 50220 1 215 615 TYR . 50220 1 216 616 MET . 50220 1 217 617 GLY . 50220 1 218 618 ASP . 50220 1 219 619 ILE . 50220 1 220 620 MET . 50220 1 221 621 GLY . 50220 1 222 622 ASP . 50220 1 223 623 VAL . 50220 1 224 624 THR . 50220 1 225 625 SER . 50220 1 226 626 ARG . 50220 1 227 627 ARG . 50220 1 228 628 GLY . 50220 1 229 629 ARG . 50220 1 230 630 VAL . 50220 1 231 631 ASP . 50220 1 232 632 GLY . 50220 1 233 633 MET . 50220 1 234 634 GLU . 50220 1 235 635 PRO . 50220 1 236 636 ARG . 50220 1 237 637 GLY . 50220 1 238 638 ASN . 50220 1 239 639 ALA . 50220 1 240 640 GLN . 50220 1 241 641 VAL . 50220 1 242 642 VAL . 50220 1 243 643 ASN . 50220 1 244 644 ALA . 50220 1 245 645 TYR . 50220 1 246 646 VAL . 50220 1 247 647 PRO . 50220 1 248 648 LEU . 50220 1 249 649 SER . 50220 1 250 650 GLU . 50220 1 251 651 MET . 50220 1 252 652 PHE . 50220 1 253 653 GLY . 50220 1 254 654 TYR . 50220 1 255 655 ALA . 50220 1 256 656 THR . 50220 1 257 657 SER . 50220 1 258 658 LEU . 50220 1 259 659 ARG . 50220 1 260 660 SER . 50220 1 261 661 ASN . 50220 1 262 662 THR . 50220 1 263 663 GLN . 50220 1 264 664 GLY . 50220 1 265 665 ARG . 50220 1 266 666 GLY . 50220 1 267 667 THR . 50220 1 268 668 TYR . 50220 1 269 669 THR . 50220 1 270 670 MET . 50220 1 271 671 TYR . 50220 1 272 672 PHE . 50220 1 273 673 ASP . 50220 1 274 674 HIS . 50220 1 275 675 TYR . 50220 1 276 676 ALA . 50220 1 277 677 GLU . 50220 1 278 678 VAL . 50220 1 279 679 PRO . 50220 1 280 680 LYS . 50220 1 281 681 SER . 50220 1 282 682 ILE . 50220 1 283 683 ALA . 50220 1 284 684 GLU . 50220 1 285 685 ASP . 50220 1 286 686 ILE . 50220 1 287 687 ILE . 50220 1 288 688 LYS . 50220 1 289 689 LYS . 50220 1 290 690 ASN . 50220 1 291 691 LYS . 50220 1 292 692 GLY . 50220 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 50220 1 . GLU 2 2 50220 1 . PHE 3 3 50220 1 . PRO 4 4 50220 1 . GLU 5 5 50220 1 . PRO 6 6 50220 1 . VAL 7 7 50220 1 . ILE 8 8 50220 1 . HIS 9 9 50220 1 . LEU 10 10 50220 1 . SER 11 11 50220 1 . VAL 12 12 50220 1 . GLU 13 13 50220 1 . PRO 14 14 50220 1 . LYS 15 15 50220 1 . SER 16 16 50220 1 . LYS 17 17 50220 1 . ALA 18 18 50220 1 . ASP 19 19 50220 1 . GLN 20 20 50220 1 . ASP 21 21 50220 1 . LYS 22 22 50220 1 . MET 23 23 50220 1 . THR 24 24 50220 1 . GLN 25 25 50220 1 . ALA 26 26 50220 1 . LEU 27 27 50220 1 . VAL 28 28 50220 1 . LYS 29 29 50220 1 . LEU 30 30 50220 1 . GLN 31 31 50220 1 . GLU 32 32 50220 1 . GLU 33 33 50220 1 . ASP 34 34 50220 1 . PRO 35 35 50220 1 . THR 36 36 50220 1 . PHE 37 37 50220 1 . HIS 38 38 50220 1 . ALA 39 39 50220 1 . HIS 40 40 50220 1 . THR 41 41 50220 1 . ASP 42 42 50220 1 . GLU 43 43 50220 1 . GLU 44 44 50220 1 . THR 45 45 50220 1 . GLY 46 46 50220 1 . GLN 47 47 50220 1 . VAL 48 48 50220 1 . ILE 49 49 50220 1 . ILE 50 50 50220 1 . GLY 51 51 50220 1 . GLY 52 52 50220 1 . MET 53 53 50220 1 . GLY 54 54 50220 1 . GLU 55 55 50220 1 . LEU 56 56 50220 1 . HIS 57 57 50220 1 . LEU 58 58 50220 1 . ASP 59 59 50220 1 . ILE 60 60 50220 1 . LEU 61 61 50220 1 . VAL 62 62 50220 1 . ASP 63 63 50220 1 . ARG 64 64 50220 1 . MET 65 65 50220 1 . LYS 66 66 50220 1 . LYS 67 67 50220 1 . GLU 68 68 50220 1 . PHE 69 69 50220 1 . ASN 70 70 50220 1 . VAL 71 71 50220 1 . GLU 72 72 50220 1 . CYS 73 73 50220 1 . ASN 74 74 50220 1 . VAL 75 75 50220 1 . GLY 76 76 50220 1 . ALA 77 77 50220 1 . PRO 78 78 50220 1 . MET 79 79 50220 1 . VAL 80 80 50220 1 . SER 81 81 50220 1 . TYR 82 82 50220 1 . ARG 83 83 50220 1 . GLU 84 84 50220 1 . THR 85 85 50220 1 . PHE 86 86 50220 1 . LYS 87 87 50220 1 . SER 88 88 50220 1 . SER 89 89 50220 1 . ALA 90 90 50220 1 . GLN 91 91 50220 1 . VAL 92 92 50220 1 . GLN 93 93 50220 1 . GLY 94 94 50220 1 . LYS 95 95 50220 1 . PHE 96 96 50220 1 . SER 97 97 50220 1 . ARG 98 98 50220 1 . GLN 99 99 50220 1 . SER 100 100 50220 1 . GLY 101 101 50220 1 . GLY 102 102 50220 1 . ARG 103 103 50220 1 . GLY 104 104 50220 1 . GLN 105 105 50220 1 . TYR 106 106 50220 1 . GLY 107 107 50220 1 . ASP 108 108 50220 1 . VAL 109 109 50220 1 . HIS 110 110 50220 1 . ILE 111 111 50220 1 . GLU 112 112 50220 1 . PHE 113 113 50220 1 . THR 114 114 50220 1 . PRO 115 115 50220 1 . ASN 116 116 50220 1 . GLU 117 117 50220 1 . THR 118 118 50220 1 . GLY 119 119 50220 1 . ALA 120 120 50220 1 . GLY 121 121 50220 1 . PHE 122 122 50220 1 . GLU 123 123 50220 1 . PHE 124 124 50220 1 . GLU 125 125 50220 1 . ASN 126 126 50220 1 . ALA 127 127 50220 1 . ILE 128 128 50220 1 . VAL 129 129 50220 1 . GLY 130 130 50220 1 . GLY 131 131 50220 1 . VAL 132 132 50220 1 . VAL 133 133 50220 1 . PRO 134 134 50220 1 . ARG 135 135 50220 1 . GLU 136 136 50220 1 . TYR 137 137 50220 1 . ILE 138 138 50220 1 . PRO 139 139 50220 1 . SER 140 140 50220 1 . VAL 141 141 50220 1 . GLU 142 142 50220 1 . ALA 143 143 50220 1 . GLY 144 144 50220 1 . LEU 145 145 50220 1 . LYS 146 146 50220 1 . ASP 147 147 50220 1 . ALA 148 148 50220 1 . MET 149 149 50220 1 . GLU 150 150 50220 1 . ASN 151 151 50220 1 . GLY 152 152 50220 1 . VAL 153 153 50220 1 . LEU 154 154 50220 1 . ALA 155 155 50220 1 . GLY 156 156 50220 1 . TYR 157 157 50220 1 . PRO 158 158 50220 1 . LEU 159 159 50220 1 . ILE 160 160 50220 1 . ASP 161 161 50220 1 . VAL 162 162 50220 1 . LYS 163 163 50220 1 . ALA 164 164 50220 1 . LYS 165 165 50220 1 . LEU 166 166 50220 1 . TYR 167 167 50220 1 . ASP 168 168 50220 1 . GLY 169 169 50220 1 . SER 170 170 50220 1 . TYR 171 171 50220 1 . HIS 172 172 50220 1 . ASP 173 173 50220 1 . VAL 174 174 50220 1 . ASP 175 175 50220 1 . SER 176 176 50220 1 . SER 177 177 50220 1 . GLU 178 178 50220 1 . MET 179 179 50220 1 . ALA 180 180 50220 1 . PHE 181 181 50220 1 . LYS 182 182 50220 1 . ILE 183 183 50220 1 . ALA 184 184 50220 1 . ALA 185 185 50220 1 . SER 186 186 50220 1 . LEU 187 187 50220 1 . ALA 188 188 50220 1 . LEU 189 189 50220 1 . LYS 190 190 50220 1 . GLU 191 191 50220 1 . ALA 192 192 50220 1 . ALA 193 193 50220 1 . LYS 194 194 50220 1 . LYS 195 195 50220 1 . CYS 196 196 50220 1 . ASP 197 197 50220 1 . PRO 198 198 50220 1 . VAL 199 199 50220 1 . ILE 200 200 50220 1 . LEU 201 201 50220 1 . GLU 202 202 50220 1 . PRO 203 203 50220 1 . MET 204 204 50220 1 . MET 205 205 50220 1 . LYS 206 206 50220 1 . VAL 207 207 50220 1 . THR 208 208 50220 1 . ILE 209 209 50220 1 . GLU 210 210 50220 1 . MET 211 211 50220 1 . PRO 212 212 50220 1 . GLU 213 213 50220 1 . GLU 214 214 50220 1 . TYR 215 215 50220 1 . MET 216 216 50220 1 . GLY 217 217 50220 1 . ASP 218 218 50220 1 . ILE 219 219 50220 1 . MET 220 220 50220 1 . GLY 221 221 50220 1 . ASP 222 222 50220 1 . VAL 223 223 50220 1 . THR 224 224 50220 1 . SER 225 225 50220 1 . ARG 226 226 50220 1 . ARG 227 227 50220 1 . GLY 228 228 50220 1 . ARG 229 229 50220 1 . VAL 230 230 50220 1 . ASP 231 231 50220 1 . GLY 232 232 50220 1 . MET 233 233 50220 1 . GLU 234 234 50220 1 . PRO 235 235 50220 1 . ARG 236 236 50220 1 . GLY 237 237 50220 1 . ASN 238 238 50220 1 . ALA 239 239 50220 1 . GLN 240 240 50220 1 . VAL 241 241 50220 1 . VAL 242 242 50220 1 . ASN 243 243 50220 1 . ALA 244 244 50220 1 . TYR 245 245 50220 1 . VAL 246 246 50220 1 . PRO 247 247 50220 1 . LEU 248 248 50220 1 . SER 249 249 50220 1 . GLU 250 250 50220 1 . MET 251 251 50220 1 . PHE 252 252 50220 1 . GLY 253 253 50220 1 . TYR 254 254 50220 1 . ALA 255 255 50220 1 . THR 256 256 50220 1 . SER 257 257 50220 1 . LEU 258 258 50220 1 . ARG 259 259 50220 1 . SER 260 260 50220 1 . ASN 261 261 50220 1 . THR 262 262 50220 1 . GLN 263 263 50220 1 . GLY 264 264 50220 1 . ARG 265 265 50220 1 . GLY 266 266 50220 1 . THR 267 267 50220 1 . TYR 268 268 50220 1 . THR 269 269 50220 1 . MET 270 270 50220 1 . TYR 271 271 50220 1 . PHE 272 272 50220 1 . ASP 273 273 50220 1 . HIS 274 274 50220 1 . TYR 275 275 50220 1 . ALA 276 276 50220 1 . GLU 277 277 50220 1 . VAL 278 278 50220 1 . PRO 279 279 50220 1 . LYS 280 280 50220 1 . SER 281 281 50220 1 . ILE 282 282 50220 1 . ALA 283 283 50220 1 . GLU 284 284 50220 1 . ASP 285 285 50220 1 . ILE 286 286 50220 1 . ILE 287 287 50220 1 . LYS 288 288 50220 1 . LYS 289 289 50220 1 . ASN 290 290 50220 1 . LYS 291 291 50220 1 . GLY 292 292 50220 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 50220 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _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 ; MGSSHHHHHHSSGLVPNGSH MKTMIYPHQYNYIRSVILRL KNVYKTVNDKETVKVIQSET YNDINEIFGHIDDDIEESLK VLMNIRLSNKEIEAILNKFL EYVVPFELPSPQKLQKVFKK VKKIKIPQFEEYDLKVSSFV GWNELASNRKYIIYYDEKKQ LKGLYGEISNQVVKGFCTIC NKESNVSLFMKKSKTNSDGQ YVKKGDYICRDSIHCNKQLT DINQFYNFIDKLD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residues -19-0 represent a non-native affinity tag.' _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 233 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 25225.330 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes NCBI YP_009078429 . FusB . . . . . . . . . . . . . . 50220 2 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Confers resistance to the antibiotic fusidic acid' 50220 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 -19 MET . 50220 2 2 -18 GLY . 50220 2 3 -17 SER . 50220 2 4 -16 SER . 50220 2 5 -15 HIS . 50220 2 6 -14 HIS . 50220 2 7 -13 HIS . 50220 2 8 -12 HIS . 50220 2 9 -11 HIS . 50220 2 10 -10 HIS . 50220 2 11 -9 SER . 50220 2 12 -8 SER . 50220 2 13 -7 GLY . 50220 2 14 -6 LEU . 50220 2 15 -5 VAL . 50220 2 16 -4 PRO . 50220 2 17 -3 ASN . 50220 2 18 -2 GLY . 50220 2 19 -1 SER . 50220 2 20 0 HIS . 50220 2 21 1 MET . 50220 2 22 2 LYS . 50220 2 23 3 THR . 50220 2 24 4 MET . 50220 2 25 5 ILE . 50220 2 26 6 TYR . 50220 2 27 7 PRO . 50220 2 28 8 HIS . 50220 2 29 9 GLN . 50220 2 30 10 TYR . 50220 2 31 11 ASN . 50220 2 32 12 TYR . 50220 2 33 13 ILE . 50220 2 34 14 ARG . 50220 2 35 15 SER . 50220 2 36 16 VAL . 50220 2 37 17 ILE . 50220 2 38 18 LEU . 50220 2 39 19 ARG . 50220 2 40 20 LEU . 50220 2 41 21 LYS . 50220 2 42 22 ASN . 50220 2 43 23 VAL . 50220 2 44 24 TYR . 50220 2 45 25 LYS . 50220 2 46 26 THR . 50220 2 47 27 VAL . 50220 2 48 28 ASN . 50220 2 49 29 ASP . 50220 2 50 30 LYS . 50220 2 51 31 GLU . 50220 2 52 32 THR . 50220 2 53 33 VAL . 50220 2 54 34 LYS . 50220 2 55 35 VAL . 50220 2 56 36 ILE . 50220 2 57 37 GLN . 50220 2 58 38 SER . 50220 2 59 39 GLU . 50220 2 60 40 THR . 50220 2 61 41 TYR . 50220 2 62 42 ASN . 50220 2 63 43 ASP . 50220 2 64 44 ILE . 50220 2 65 45 ASN . 50220 2 66 46 GLU . 50220 2 67 47 ILE . 50220 2 68 48 PHE . 50220 2 69 49 GLY . 50220 2 70 50 HIS . 50220 2 71 51 ILE . 50220 2 72 52 ASP . 50220 2 73 53 ASP . 50220 2 74 54 ASP . 50220 2 75 55 ILE . 50220 2 76 56 GLU . 50220 2 77 57 GLU . 50220 2 78 58 SER . 50220 2 79 59 LEU . 50220 2 80 60 LYS . 50220 2 81 61 VAL . 50220 2 82 62 LEU . 50220 2 83 63 MET . 50220 2 84 64 ASN . 50220 2 85 65 ILE . 50220 2 86 66 ARG . 50220 2 87 67 LEU . 50220 2 88 68 SER . 50220 2 89 69 ASN . 50220 2 90 70 LYS . 50220 2 91 71 GLU . 50220 2 92 72 ILE . 50220 2 93 73 GLU . 50220 2 94 74 ALA . 50220 2 95 75 ILE . 50220 2 96 76 LEU . 50220 2 97 77 ASN . 50220 2 98 78 LYS . 50220 2 99 79 PHE . 50220 2 100 80 LEU . 50220 2 101 81 GLU . 50220 2 102 82 TYR . 50220 2 103 83 VAL . 50220 2 104 84 VAL . 50220 2 105 85 PRO . 50220 2 106 86 PHE . 50220 2 107 87 GLU . 50220 2 108 88 LEU . 50220 2 109 89 PRO . 50220 2 110 90 SER . 50220 2 111 91 PRO . 50220 2 112 92 GLN . 50220 2 113 93 LYS . 50220 2 114 94 LEU . 50220 2 115 95 GLN . 50220 2 116 96 LYS . 50220 2 117 97 VAL . 50220 2 118 98 PHE . 50220 2 119 99 LYS . 50220 2 120 100 LYS . 50220 2 121 101 VAL . 50220 2 122 102 LYS . 50220 2 123 103 LYS . 50220 2 124 104 ILE . 50220 2 125 105 LYS . 50220 2 126 106 ILE . 50220 2 127 107 PRO . 50220 2 128 108 GLN . 50220 2 129 109 PHE . 50220 2 130 110 GLU . 50220 2 131 111 GLU . 50220 2 132 112 TYR . 50220 2 133 113 ASP . 50220 2 134 114 LEU . 50220 2 135 115 LYS . 50220 2 136 116 VAL . 50220 2 137 117 SER . 50220 2 138 118 SER . 50220 2 139 119 PHE . 50220 2 140 120 VAL . 50220 2 141 121 GLY . 50220 2 142 122 TRP . 50220 2 143 123 ASN . 50220 2 144 124 GLU . 50220 2 145 125 LEU . 50220 2 146 126 ALA . 50220 2 147 127 SER . 50220 2 148 128 ASN . 50220 2 149 129 ARG . 50220 2 150 130 LYS . 50220 2 151 131 TYR . 50220 2 152 132 ILE . 50220 2 153 133 ILE . 50220 2 154 134 TYR . 50220 2 155 135 TYR . 50220 2 156 136 ASP . 50220 2 157 137 GLU . 50220 2 158 138 LYS . 50220 2 159 139 LYS . 50220 2 160 140 GLN . 50220 2 161 141 LEU . 50220 2 162 142 LYS . 50220 2 163 143 GLY . 50220 2 164 144 LEU . 50220 2 165 145 TYR . 50220 2 166 146 GLY . 50220 2 167 147 GLU . 50220 2 168 148 ILE . 50220 2 169 149 SER . 50220 2 170 150 ASN . 50220 2 171 151 GLN . 50220 2 172 152 VAL . 50220 2 173 153 VAL . 50220 2 174 154 LYS . 50220 2 175 155 GLY . 50220 2 176 156 PHE . 50220 2 177 157 CYS . 50220 2 178 158 THR . 50220 2 179 159 ILE . 50220 2 180 160 CYS . 50220 2 181 161 ASN . 50220 2 182 162 LYS . 50220 2 183 163 GLU . 50220 2 184 164 SER . 50220 2 185 165 ASN . 50220 2 186 166 VAL . 50220 2 187 167 SER . 50220 2 188 168 LEU . 50220 2 189 169 PHE . 50220 2 190 170 MET . 50220 2 191 171 LYS . 50220 2 192 172 LYS . 50220 2 193 173 SER . 50220 2 194 174 LYS . 50220 2 195 175 THR . 50220 2 196 176 ASN . 50220 2 197 177 SER . 50220 2 198 178 ASP . 50220 2 199 179 GLY . 50220 2 200 180 GLN . 50220 2 201 181 TYR . 50220 2 202 182 VAL . 50220 2 203 183 LYS . 50220 2 204 184 LYS . 50220 2 205 185 GLY . 50220 2 206 186 ASP . 50220 2 207 187 TYR . 50220 2 208 188 ILE . 50220 2 209 189 CYS . 50220 2 210 190 ARG . 50220 2 211 191 ASP . 50220 2 212 192 SER . 50220 2 213 193 ILE . 50220 2 214 194 HIS . 50220 2 215 195 CYS . 50220 2 216 196 ASN . 50220 2 217 197 LYS . 50220 2 218 198 GLN . 50220 2 219 199 LEU . 50220 2 220 200 THR . 50220 2 221 201 ASP . 50220 2 222 202 ILE . 50220 2 223 203 ASN . 50220 2 224 204 GLN . 50220 2 225 205 PHE . 50220 2 226 206 TYR . 50220 2 227 207 ASN . 50220 2 228 208 PHE . 50220 2 229 209 ILE . 50220 2 230 210 ASP . 50220 2 231 211 LYS . 50220 2 232 212 LEU . 50220 2 233 213 ASP . 50220 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 50220 2 . GLY 2 2 50220 2 . SER 3 3 50220 2 . SER 4 4 50220 2 . HIS 5 5 50220 2 . HIS 6 6 50220 2 . HIS 7 7 50220 2 . HIS 8 8 50220 2 . HIS 9 9 50220 2 . HIS 10 10 50220 2 . SER 11 11 50220 2 . SER 12 12 50220 2 . GLY 13 13 50220 2 . LEU 14 14 50220 2 . VAL 15 15 50220 2 . PRO 16 16 50220 2 . ASN 17 17 50220 2 . GLY 18 18 50220 2 . SER 19 19 50220 2 . HIS 20 20 50220 2 . MET 21 21 50220 2 . LYS 22 22 50220 2 . THR 23 23 50220 2 . MET 24 24 50220 2 . ILE 25 25 50220 2 . TYR 26 26 50220 2 . PRO 27 27 50220 2 . HIS 28 28 50220 2 . GLN 29 29 50220 2 . TYR 30 30 50220 2 . ASN 31 31 50220 2 . TYR 32 32 50220 2 . ILE 33 33 50220 2 . ARG 34 34 50220 2 . SER 35 35 50220 2 . VAL 36 36 50220 2 . ILE 37 37 50220 2 . LEU 38 38 50220 2 . ARG 39 39 50220 2 . LEU 40 40 50220 2 . LYS 41 41 50220 2 . ASN 42 42 50220 2 . VAL 43 43 50220 2 . TYR 44 44 50220 2 . LYS 45 45 50220 2 . THR 46 46 50220 2 . VAL 47 47 50220 2 . ASN 48 48 50220 2 . ASP 49 49 50220 2 . LYS 50 50 50220 2 . GLU 51 51 50220 2 . THR 52 52 50220 2 . VAL 53 53 50220 2 . LYS 54 54 50220 2 . VAL 55 55 50220 2 . ILE 56 56 50220 2 . GLN 57 57 50220 2 . SER 58 58 50220 2 . GLU 59 59 50220 2 . THR 60 60 50220 2 . TYR 61 61 50220 2 . ASN 62 62 50220 2 . ASP 63 63 50220 2 . ILE 64 64 50220 2 . ASN 65 65 50220 2 . GLU 66 66 50220 2 . ILE 67 67 50220 2 . PHE 68 68 50220 2 . GLY 69 69 50220 2 . HIS 70 70 50220 2 . ILE 71 71 50220 2 . ASP 72 72 50220 2 . ASP 73 73 50220 2 . ASP 74 74 50220 2 . ILE 75 75 50220 2 . GLU 76 76 50220 2 . GLU 77 77 50220 2 . SER 78 78 50220 2 . LEU 79 79 50220 2 . LYS 80 80 50220 2 . VAL 81 81 50220 2 . LEU 82 82 50220 2 . MET 83 83 50220 2 . ASN 84 84 50220 2 . ILE 85 85 50220 2 . ARG 86 86 50220 2 . LEU 87 87 50220 2 . SER 88 88 50220 2 . ASN 89 89 50220 2 . LYS 90 90 50220 2 . GLU 91 91 50220 2 . ILE 92 92 50220 2 . GLU 93 93 50220 2 . ALA 94 94 50220 2 . ILE 95 95 50220 2 . LEU 96 96 50220 2 . ASN 97 97 50220 2 . LYS 98 98 50220 2 . PHE 99 99 50220 2 . LEU 100 100 50220 2 . GLU 101 101 50220 2 . TYR 102 102 50220 2 . VAL 103 103 50220 2 . VAL 104 104 50220 2 . PRO 105 105 50220 2 . PHE 106 106 50220 2 . GLU 107 107 50220 2 . LEU 108 108 50220 2 . PRO 109 109 50220 2 . SER 110 110 50220 2 . PRO 111 111 50220 2 . GLN 112 112 50220 2 . LYS 113 113 50220 2 . LEU 114 114 50220 2 . GLN 115 115 50220 2 . LYS 116 116 50220 2 . VAL 117 117 50220 2 . PHE 118 118 50220 2 . LYS 119 119 50220 2 . LYS 120 120 50220 2 . VAL 121 121 50220 2 . LYS 122 122 50220 2 . LYS 123 123 50220 2 . ILE 124 124 50220 2 . LYS 125 125 50220 2 . ILE 126 126 50220 2 . PRO 127 127 50220 2 . GLN 128 128 50220 2 . PHE 129 129 50220 2 . GLU 130 130 50220 2 . GLU 131 131 50220 2 . TYR 132 132 50220 2 . ASP 133 133 50220 2 . LEU 134 134 50220 2 . LYS 135 135 50220 2 . VAL 136 136 50220 2 . SER 137 137 50220 2 . SER 138 138 50220 2 . PHE 139 139 50220 2 . VAL 140 140 50220 2 . GLY 141 141 50220 2 . TRP 142 142 50220 2 . ASN 143 143 50220 2 . GLU 144 144 50220 2 . LEU 145 145 50220 2 . ALA 146 146 50220 2 . SER 147 147 50220 2 . ASN 148 148 50220 2 . ARG 149 149 50220 2 . LYS 150 150 50220 2 . TYR 151 151 50220 2 . ILE 152 152 50220 2 . ILE 153 153 50220 2 . TYR 154 154 50220 2 . TYR 155 155 50220 2 . ASP 156 156 50220 2 . GLU 157 157 50220 2 . LYS 158 158 50220 2 . LYS 159 159 50220 2 . GLN 160 160 50220 2 . LEU 161 161 50220 2 . LYS 162 162 50220 2 . GLY 163 163 50220 2 . LEU 164 164 50220 2 . TYR 165 165 50220 2 . GLY 166 166 50220 2 . GLU 167 167 50220 2 . ILE 168 168 50220 2 . SER 169 169 50220 2 . ASN 170 170 50220 2 . GLN 171 171 50220 2 . VAL 172 172 50220 2 . VAL 173 173 50220 2 . LYS 174 174 50220 2 . GLY 175 175 50220 2 . PHE 176 176 50220 2 . CYS 177 177 50220 2 . THR 178 178 50220 2 . ILE 179 179 50220 2 . CYS 180 180 50220 2 . ASN 181 181 50220 2 . LYS 182 182 50220 2 . GLU 183 183 50220 2 . SER 184 184 50220 2 . ASN 185 185 50220 2 . VAL 186 186 50220 2 . SER 187 187 50220 2 . LEU 188 188 50220 2 . PHE 189 189 50220 2 . MET 190 190 50220 2 . LYS 191 191 50220 2 . LYS 192 192 50220 2 . SER 193 193 50220 2 . LYS 194 194 50220 2 . THR 195 195 50220 2 . ASN 196 196 50220 2 . SER 197 197 50220 2 . ASP 198 198 50220 2 . GLY 199 199 50220 2 . GLN 200 200 50220 2 . TYR 201 201 50220 2 . VAL 202 202 50220 2 . LYS 203 203 50220 2 . LYS 204 204 50220 2 . GLY 205 205 50220 2 . ASP 206 206 50220 2 . TYR 207 207 50220 2 . ILE 208 208 50220 2 . CYS 209 209 50220 2 . ARG 210 210 50220 2 . ASP 211 211 50220 2 . SER 212 212 50220 2 . ILE 213 213 50220 2 . HIS 214 214 50220 2 . CYS 215 215 50220 2 . ASN 216 216 50220 2 . LYS 217 217 50220 2 . GLN 218 218 50220 2 . LEU 219 219 50220 2 . THR 220 220 50220 2 . ASP 221 221 50220 2 . ILE 222 222 50220 2 . ASN 223 223 50220 2 . GLN 224 224 50220 2 . PHE 225 225 50220 2 . TYR 226 226 50220 2 . ASN 227 227 50220 2 . PHE 228 228 50220 2 . ILE 229 229 50220 2 . ASP 230 230 50220 2 . LYS 231 231 50220 2 . LEU 232 232 50220 2 . ASP 233 233 50220 2 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 50220 _Entity.ID 3 _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 3 _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 50220 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 50220 3 ZN 'Three letter code' 50220 3 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 50220 3 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 50220 _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 . 1280 organism . 'Staphylococcus aureus' 'Staphylococcus aureus' . . Bacteria . Staphylococcus aureus . . . . . . . . . . . fusA 'Truncated form of the full length EF-G protein encoded by fusA.' 50220 1 2 2 $entity_2 . 1280 organism . 'Staphylococcus aureus' 'Staphylococcus aureus' . . Bacteria . Staphylococcus aureus . . . . . . . . . . . fusB . 50220 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 50220 _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 'BL21 Gold' . . plasmid . . pET-29b . . . 50220 1 2 2 $entity_2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 Gold' . . plasmid . . pET-28a . . . 50220 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 50220 _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 50220 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 50220 ZN [Zn++] SMILES CACTVS 3.341 50220 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 50220 ZN [Zn+2] SMILES ACDLabs 10.04 50220 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 50220 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50220 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 50220 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 50220 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 . 50220 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50220 _Sample.ID 1 _Sample.Name 'C3 sample 1' _Sample.Type solution _Sample.Sub_type . _Sample.Details '20 mM TrisHCl, 300 mM NaCl, 5 mM DTT, pH 8.0' _Sample.Aggregate_sample_number . _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 EF-GC3 '[U-100% 13C; U-100% 15N; partial 2H (grown in D2O with 1H glucose)]' . . 1 $entity_1 . . 0.250 . . mM 0.01 . . . 50220 1 2 FusB 'natural abundance' . . 2 $entity_2 . . 0.375 . . mM 0.01 . . . 50220 1 3 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 50220 1 4 'sodium chloride' 'natural abundance' . . . . . . 300 . . mM . . . . 50220 1 5 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 50220 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 50220 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'standard conditions' _Sample_condition_list.Details '20 mM TrisHCl, 300 mM NaCl, 5 mM DTT, pH 8.0' 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' 0.300 0.002 M 50220 1 pH 8.000 0.01 pH 50220 1 pressure 1.000 . atm 50220 1 temperature 298 . K 50220 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50220 _Software.ID 1 _Software.Type . _Software.Name CcpNmr_Analysis _Software.Version 2.1 _Software.DOI . _Software.Details 'The CCPN NMR assignment and data analysis application' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50220 1 processing . 50220 1 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50220 _Software.ID 2 _Software.Type . _Software.Name NMRView _Software.Version 7.9 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 50220 2 processing . 50220 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50220 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 750 _NMR_spectrometer.Details 'Bruker Avance console in a Varian magnet.' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 748 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 50220 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 600 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50220 _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-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50220 1 2 '3D CCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50220 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 50220 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'chemical shift reference 1' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 internal indirect . . . . . . 50220 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 50220 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 50220 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'assigned chem shift list 1' _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.02 _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-13C HSQC' . . . 50220 1 2 '3D CCH-TOCSY' . . . 50220 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 . . 50220 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 8 8 ILE HG21 H 1 0.563 0.036 . 1 . . 215 . . 408 ILE HG21 . 50220 1 2 . 1 . 1 8 8 ILE HG22 H 1 0.563 0.036 . 1 . . 215 . . 408 ILE HG22 . 50220 1 3 . 1 . 1 8 8 ILE HG23 H 1 0.563 0.036 . 1 . . 215 . . 408 ILE HG23 . 50220 1 4 . 1 . 1 8 8 ILE HD11 H 1 0.659 0.027 . 1 . . 165 . . 408 ILE HD11 . 50220 1 5 . 1 . 1 8 8 ILE HD12 H 1 0.659 0.027 . 1 . . 165 . . 408 ILE HD12 . 50220 1 6 . 1 . 1 8 8 ILE HD13 H 1 0.659 0.027 . 1 . . 165 . . 408 ILE HD13 . 50220 1 7 . 1 . 1 8 8 ILE CA C 13 58.443 . . 1 . . 1224 . . 408 ILE CA . 50220 1 8 . 1 . 1 8 8 ILE CB C 13 40.280 . . 1 . . 1223 . . 408 ILE CB . 50220 1 9 . 1 . 1 8 8 ILE CG1 C 13 26.316 0.088 . 1 . . 1222 . . 408 ILE CG1 . 50220 1 10 . 1 . 1 8 8 ILE CG2 C 13 14.754 0.115 . 1 . . 216 . . 408 ILE CG2 . 50220 1 11 . 1 . 1 8 8 ILE CD1 C 13 13.275 0.121 . 1 . . 166 . . 408 ILE CD1 . 50220 1 12 . 1 . 1 10 10 LEU HD11 H 1 0.592 0.0 . 1 . . 1281 . . 410 LEU HD11 . 50220 1 13 . 1 . 1 10 10 LEU HD12 H 1 0.592 0.0 . 1 . . 1281 . . 410 LEU HD12 . 50220 1 14 . 1 . 1 10 10 LEU HD13 H 1 0.592 0.0 . 1 . . 1281 . . 410 LEU HD13 . 50220 1 15 . 1 . 1 10 10 LEU CB C 13 45.240 . . 1 . . 1283 . . 410 LEU CB . 50220 1 16 . 1 . 1 10 10 LEU CD1 C 13 21.327 0.045 . 1 . . 1280 . . 410 LEU CD1 . 50220 1 17 . 1 . 1 12 12 VAL HG11 H 1 0.770 0.034 . 1 . . 227 . . 412 VAL HG11 . 50220 1 18 . 1 . 1 12 12 VAL HG12 H 1 0.770 0.034 . 1 . . 227 . . 412 VAL HG12 . 50220 1 19 . 1 . 1 12 12 VAL HG13 H 1 0.770 0.034 . 1 . . 227 . . 412 VAL HG13 . 50220 1 20 . 1 . 1 12 12 VAL CA C 13 60.268 . . 1 . . 1539 . . 412 VAL CA . 50220 1 21 . 1 . 1 12 12 VAL CB C 13 33.599 . . 1 . . 1540 . . 412 VAL CB . 50220 1 22 . 1 . 1 12 12 VAL CG1 C 13 20.572 0.129 . 1 . . 228 . . 412 VAL CG1 . 50220 1 23 . 1 . 1 18 18 ALA HB1 H 1 1.356 0.0 . 1 . . 12 . . 418 ALA HB1 . 50220 1 24 . 1 . 1 18 18 ALA HB2 H 1 1.356 0.0 . 1 . . 12 . . 418 ALA HB2 . 50220 1 25 . 1 . 1 18 18 ALA HB3 H 1 1.356 0.0 . 1 . . 12 . . 418 ALA HB3 . 50220 1 26 . 1 . 1 18 18 ALA CA C 13 54.310 . . 1 . . 1365 . . 418 ALA CA . 50220 1 27 . 1 . 1 18 18 ALA CB C 13 17.168 0.034 . 1 . . 11 . . 418 ALA CB . 50220 1 28 . 1 . 1 24 24 THR HG21 H 1 1.126 0.0 . 1 . . 50 . . 424 THR HG21 . 50220 1 29 . 1 . 1 24 24 THR HG22 H 1 1.126 0.0 . 1 . . 50 . . 424 THR HG22 . 50220 1 30 . 1 . 1 24 24 THR HG23 H 1 1.126 0.0 . 1 . . 50 . . 424 THR HG23 . 50220 1 31 . 1 . 1 24 24 THR CA C 13 66.270 . . 1 . . 1298 . . 424 THR CA . 50220 1 32 . 1 . 1 24 24 THR CB C 13 68.114 . . 1 . . 1297 . . 424 THR CB . 50220 1 33 . 1 . 1 24 24 THR CG2 C 13 20.781 0.033 . 1 . . 49 . . 424 THR CG2 . 50220 1 34 . 1 . 1 26 26 ALA H H 1 7.923 . . 1 . . 1691 . . 426 ALA H . 50220 1 35 . 1 . 1 26 26 ALA HB1 H 1 0.750 0.026 . 1 . . 40 . . 426 ALA HB1 . 50220 1 36 . 1 . 1 26 26 ALA HB2 H 1 0.750 0.026 . 1 . . 40 . . 426 ALA HB2 . 50220 1 37 . 1 . 1 26 26 ALA HB3 H 1 0.750 0.026 . 1 . . 40 . . 426 ALA HB3 . 50220 1 38 . 1 . 1 26 26 ALA CA C 13 53.895 . . 1 . . 1244 . . 426 ALA CA . 50220 1 39 . 1 . 1 26 26 ALA CB C 13 17.720 0.024 . 1 . . 39 . . 426 ALA CB . 50220 1 40 . 1 . 1 27 27 LEU HD11 H 1 0.656 0.0 . 1 . . 177 . . 427 LEU HD11 . 50220 1 41 . 1 . 1 27 27 LEU HD12 H 1 0.656 0.0 . 1 . . 177 . . 427 LEU HD12 . 50220 1 42 . 1 . 1 27 27 LEU HD13 H 1 0.656 0.0 . 1 . . 177 . . 427 LEU HD13 . 50220 1 43 . 1 . 1 27 27 LEU CA C 13 57.612 . . 1 . . 1345 . . 427 LEU CA . 50220 1 44 . 1 . 1 27 27 LEU CB C 13 40.223 . . 1 . . 1340 . . 427 LEU CB . 50220 1 45 . 1 . 1 27 27 LEU CG C 13 25.238 . . 1 . . 1341 . . 427 LEU CG . 50220 1 46 . 1 . 1 27 27 LEU CD1 C 13 22.142 0.036 . 1 . . 178 . . 427 LEU CD1 . 50220 1 47 . 1 . 1 28 28 VAL HG11 H 1 0.962 0.0 . 2 . . 1310 . . 428 VAL HG11 . 50220 1 48 . 1 . 1 28 28 VAL HG12 H 1 0.962 0.0 . 2 . . 1310 . . 428 VAL HG12 . 50220 1 49 . 1 . 1 28 28 VAL HG13 H 1 0.962 0.0 . 2 . . 1310 . . 428 VAL HG13 . 50220 1 50 . 1 . 1 28 28 VAL HG21 H 1 0.839 0.002 . 2 . . 1316 . . 428 VAL HG21 . 50220 1 51 . 1 . 1 28 28 VAL HG22 H 1 0.839 0.002 . 2 . . 1316 . . 428 VAL HG22 . 50220 1 52 . 1 . 1 28 28 VAL HG23 H 1 0.839 0.002 . 2 . . 1316 . . 428 VAL HG23 . 50220 1 53 . 1 . 1 28 28 VAL CA C 13 65.767 0.033 . 1 . . 1314 . . 428 VAL CA . 50220 1 54 . 1 . 1 28 28 VAL CB C 13 30.815 0.024 . 1 . . 1313 . . 428 VAL CB . 50220 1 55 . 1 . 1 28 28 VAL CG1 C 13 21.327 0.035 . 2 . . 1311 . . 428 VAL CG1 . 50220 1 56 . 1 . 1 28 28 VAL CG2 C 13 20.101 0.037 . 2 . . 1315 . . 428 VAL CG2 . 50220 1 57 . 1 . 1 30 30 LEU HD11 H 1 0.449 0.0 . 2 . . 1275 . . 430 LEU HD11 . 50220 1 58 . 1 . 1 30 30 LEU HD12 H 1 0.449 0.0 . 2 . . 1275 . . 430 LEU HD12 . 50220 1 59 . 1 . 1 30 30 LEU HD13 H 1 0.449 0.0 . 2 . . 1275 . . 430 LEU HD13 . 50220 1 60 . 1 . 1 30 30 LEU HD21 H 1 0.697 0.0 . 2 . . 1347 . . 430 LEU HD21 . 50220 1 61 . 1 . 1 30 30 LEU HD22 H 1 0.697 0.0 . 2 . . 1347 . . 430 LEU HD22 . 50220 1 62 . 1 . 1 30 30 LEU HD23 H 1 0.697 0.0 . 2 . . 1347 . . 430 LEU HD23 . 50220 1 63 . 1 . 1 30 30 LEU CA C 13 57.576 0.035 . 1 . . 1344 . . 430 LEU CA . 50220 1 64 . 1 . 1 30 30 LEU CB C 13 40.352 0.023 . 1 . . 1343 . . 430 LEU CB . 50220 1 65 . 1 . 1 30 30 LEU CG C 13 25.838 0.103 . 1 . . 1342 . . 430 LEU CG . 50220 1 66 . 1 . 1 30 30 LEU CD1 C 13 24.345 0.033 . 2 . . 1276 . . 430 LEU CD1 . 50220 1 67 . 1 . 1 30 30 LEU CD2 C 13 21.442 0.042 . 2 . . 1346 . . 430 LEU CD2 . 50220 1 68 . 1 . 1 36 36 THR HG21 H 1 0.915 0.001 . 1 . . 65 . . 436 THR HG21 . 50220 1 69 . 1 . 1 36 36 THR HG22 H 1 0.915 0.001 . 1 . . 65 . . 436 THR HG22 . 50220 1 70 . 1 . 1 36 36 THR HG23 H 1 0.915 0.001 . 1 . . 65 . . 436 THR HG23 . 50220 1 71 . 1 . 1 36 36 THR CA C 13 61.430 . . 1 . . 1625 . . 436 THR CA . 50220 1 72 . 1 . 1 36 36 THR CB C 13 68.726 . . 1 . . 1626 . . 436 THR CB . 50220 1 73 . 1 . 1 39 39 ALA H H 1 7.845 . . 1 . . 1682 . . 439 ALA H . 50220 1 74 . 1 . 1 39 39 ALA HB1 H 1 1.040 0.027 . 1 . . 34 . . 439 ALA HB1 . 50220 1 75 . 1 . 1 39 39 ALA HB2 H 1 1.040 0.027 . 1 . . 34 . . 439 ALA HB2 . 50220 1 76 . 1 . 1 39 39 ALA HB3 H 1 1.040 0.027 . 1 . . 34 . . 439 ALA HB3 . 50220 1 77 . 1 . 1 39 39 ALA CA C 13 50.266 . . 1 . . 1233 . . 439 ALA CA . 50220 1 78 . 1 . 1 39 39 ALA CB C 13 22.032 0.018 . 1 . . 33 . . 439 ALA CB . 50220 1 79 . 1 . 1 41 41 THR HG21 H 1 0.781 0.0 . 1 . . 63 . . 441 THR HG21 . 50220 1 80 . 1 . 1 41 41 THR HG22 H 1 0.781 0.0 . 1 . . 63 . . 441 THR HG22 . 50220 1 81 . 1 . 1 41 41 THR HG23 H 1 0.781 0.0 . 1 . . 63 . . 441 THR HG23 . 50220 1 82 . 1 . 1 41 41 THR CA C 13 61.285 . . 1 . . 1336 . . 441 THR CA . 50220 1 83 . 1 . 1 41 41 THR CB C 13 68.866 . . 1 . . 1337 . . 441 THR CB . 50220 1 84 . 1 . 1 41 41 THR CG2 C 13 20.168 0.031 . 1 . . 64 . . 441 THR CG2 . 50220 1 85 . 1 . 1 45 45 THR HG21 H 1 1.086 0.001 . 1 . . 53 . . 445 THR HG21 . 50220 1 86 . 1 . 1 45 45 THR HG22 H 1 1.086 0.001 . 1 . . 53 . . 445 THR HG22 . 50220 1 87 . 1 . 1 45 45 THR HG23 H 1 1.086 0.001 . 1 . . 53 . . 445 THR HG23 . 50220 1 88 . 1 . 1 45 45 THR CA C 13 61.264 . . 1 . . 1299 . . 445 THR CA . 50220 1 89 . 1 . 1 45 45 THR CB C 13 70.567 . . 1 . . 1300 . . 445 THR CB . 50220 1 90 . 1 . 1 45 45 THR CG2 C 13 20.284 0.038 . 1 . . 54 . . 445 THR CG2 . 50220 1 91 . 1 . 1 48 48 VAL HG11 H 1 0.871 0.001 . 2 . . 1103 . . 448 VAL HG11 . 50220 1 92 . 1 . 1 48 48 VAL HG12 H 1 0.871 0.001 . 2 . . 1103 . . 448 VAL HG12 . 50220 1 93 . 1 . 1 48 48 VAL HG13 H 1 0.871 0.001 . 2 . . 1103 . . 448 VAL HG13 . 50220 1 94 . 1 . 1 48 48 VAL HG21 H 1 0.852 0.03 . 2 . . 1105 . . 448 VAL HG21 . 50220 1 95 . 1 . 1 48 48 VAL HG22 H 1 0.852 0.03 . 2 . . 1105 . . 448 VAL HG22 . 50220 1 96 . 1 . 1 48 48 VAL HG23 H 1 0.852 0.03 . 2 . . 1105 . . 448 VAL HG23 . 50220 1 97 . 1 . 1 48 48 VAL CA C 13 60.417 0.005 . 1 . . 1334 . . 448 VAL CA . 50220 1 98 . 1 . 1 48 48 VAL CB C 13 32.983 0.003 . 1 . . 1335 . . 448 VAL CB . 50220 1 99 . 1 . 1 48 48 VAL CG1 C 13 19.497 0.1 . 2 . . 1102 . . 448 VAL CG1 . 50220 1 100 . 1 . 1 48 48 VAL CG2 C 13 20.322 0.118 . 2 . . 1104 . . 448 VAL CG2 . 50220 1 101 . 1 . 1 49 49 ILE HG21 H 1 0.667 0.0 . 1 . . 1226 . . 449 ILE HG21 . 50220 1 102 . 1 . 1 49 49 ILE HG22 H 1 0.667 0.0 . 1 . . 1226 . . 449 ILE HG22 . 50220 1 103 . 1 . 1 49 49 ILE HG23 H 1 0.667 0.0 . 1 . . 1226 . . 449 ILE HG23 . 50220 1 104 . 1 . 1 49 49 ILE HD11 H 1 0.584 0.001 . 1 . . 1212 . . 449 ILE HD11 . 50220 1 105 . 1 . 1 49 49 ILE HD12 H 1 0.584 0.001 . 1 . . 1212 . . 449 ILE HD12 . 50220 1 106 . 1 . 1 49 49 ILE HD13 H 1 0.584 0.001 . 1 . . 1212 . . 449 ILE HD13 . 50220 1 107 . 1 . 1 49 49 ILE CA C 13 58.466 0.046 . 1 . . 1214 . . 449 ILE CA . 50220 1 108 . 1 . 1 49 49 ILE CB C 13 37.271 0.129 . 1 . . 1215 . . 449 ILE CB . 50220 1 109 . 1 . 1 49 49 ILE CG1 C 13 25.826 . . 1 . . 1216 . . 449 ILE CG1 . 50220 1 110 . 1 . 1 49 49 ILE CG2 C 13 17.186 0.028 . 1 . . 1227 . . 449 ILE CG2 . 50220 1 111 . 1 . 1 49 49 ILE CD1 C 13 10.801 0.073 . 1 . . 1211 . . 449 ILE CD1 . 50220 1 112 . 1 . 1 50 50 ILE HG21 H 1 0.720 0.032 . 1 . . 80 . . 450 ILE HG21 . 50220 1 113 . 1 . 1 50 50 ILE HG22 H 1 0.720 0.032 . 1 . . 80 . . 450 ILE HG22 . 50220 1 114 . 1 . 1 50 50 ILE HG23 H 1 0.720 0.032 . 1 . . 80 . . 450 ILE HG23 . 50220 1 115 . 1 . 1 50 50 ILE HD11 H 1 0.572 0.001 . 1 . . 153 . . 450 ILE HD11 . 50220 1 116 . 1 . 1 50 50 ILE HD12 H 1 0.572 0.001 . 1 . . 153 . . 450 ILE HD12 . 50220 1 117 . 1 . 1 50 50 ILE HD13 H 1 0.572 0.001 . 1 . . 153 . . 450 ILE HD13 . 50220 1 118 . 1 . 1 50 50 ILE CA C 13 58.642 0.02 . 1 . . 1221 . . 450 ILE CA . 50220 1 119 . 1 . 1 50 50 ILE CB C 13 38.765 0.029 . 1 . . 1220 . . 450 ILE CB . 50220 1 120 . 1 . 1 50 50 ILE CG1 C 13 25.092 0.026 . 1 . . 1219 . . 450 ILE CG1 . 50220 1 121 . 1 . 1 50 50 ILE CG2 C 13 17.223 0.122 . 1 . . 79 . . 450 ILE CG2 . 50220 1 122 . 1 . 1 50 50 ILE CD1 C 13 12.498 0.03 . 1 . . 154 . . 450 ILE CD1 . 50220 1 123 . 1 . 1 56 56 LEU HD11 H 1 0.741 0.001 . 2 . . 117 . . 456 LEU HD11 . 50220 1 124 . 1 . 1 56 56 LEU HD12 H 1 0.741 0.001 . 2 . . 117 . . 456 LEU HD12 . 50220 1 125 . 1 . 1 56 56 LEU HD13 H 1 0.741 0.001 . 2 . . 117 . . 456 LEU HD13 . 50220 1 126 . 1 . 1 56 56 LEU HD21 H 1 0.692 0.025 . 2 . . 123 . . 456 LEU HD21 . 50220 1 127 . 1 . 1 56 56 LEU HD22 H 1 0.692 0.025 . 2 . . 123 . . 456 LEU HD22 . 50220 1 128 . 1 . 1 56 56 LEU HD23 H 1 0.692 0.025 . 2 . . 123 . . 456 LEU HD23 . 50220 1 129 . 1 . 1 56 56 LEU CA C 13 54.671 0.012 . 1 . . 1279 . . 456 LEU CA . 50220 1 130 . 1 . 1 56 56 LEU CG C 13 25.618 0.043 . 1 . . 1277 . . 456 LEU CG . 50220 1 131 . 1 . 1 56 56 LEU CD1 C 13 23.907 0.059 . 2 . . 118 . . 456 LEU CD1 . 50220 1 132 . 1 . 1 56 56 LEU CD2 C 13 22.408 0.031 . 2 . . 124 . . 456 LEU CD2 . 50220 1 133 . 1 . 1 60 60 ILE HG21 H 1 0.829 0.03 . 1 . . 73 . . 460 ILE HG21 . 50220 1 134 . 1 . 1 60 60 ILE HG22 H 1 0.829 0.03 . 1 . . 73 . . 460 ILE HG22 . 50220 1 135 . 1 . 1 60 60 ILE HG23 H 1 0.829 0.03 . 1 . . 73 . . 460 ILE HG23 . 50220 1 136 . 1 . 1 60 60 ILE HD11 H 1 0.762 0.028 . 1 . . 127 . . 460 ILE HD11 . 50220 1 137 . 1 . 1 60 60 ILE HD12 H 1 0.762 0.028 . 1 . . 127 . . 460 ILE HD12 . 50220 1 138 . 1 . 1 60 60 ILE HD13 H 1 0.762 0.028 . 1 . . 127 . . 460 ILE HD13 . 50220 1 139 . 1 . 1 60 60 ILE CA C 13 63.888 0.061 . 1 . . 1198 . . 460 ILE CA . 50220 1 140 . 1 . 1 60 60 ILE CB C 13 36.716 0.04 . 1 . . 1197 . . 460 ILE CB . 50220 1 141 . 1 . 1 60 60 ILE CG1 C 13 27.506 . . 1 . . 1228 . . 460 ILE CG1 . 50220 1 142 . 1 . 1 60 60 ILE CG2 C 13 16.152 0.127 . 1 . . 74 . . 460 ILE CG2 . 50220 1 143 . 1 . 1 60 60 ILE CD1 C 13 12.144 0.132 . 1 . . 128 . . 460 ILE CD1 . 50220 1 144 . 1 . 1 61 61 LEU HD11 H 1 -0.100 0.0 . 2 . . 211 . . 461 LEU HD11 . 50220 1 145 . 1 . 1 61 61 LEU HD12 H 1 -0.100 0.0 . 2 . . 211 . . 461 LEU HD12 . 50220 1 146 . 1 . 1 61 61 LEU HD13 H 1 -0.100 0.0 . 2 . . 211 . . 461 LEU HD13 . 50220 1 147 . 1 . 1 61 61 LEU HD21 H 1 0.325 0.001 . 2 . . 1362 . . 461 LEU HD21 . 50220 1 148 . 1 . 1 61 61 LEU HD22 H 1 0.325 0.001 . 2 . . 1362 . . 461 LEU HD22 . 50220 1 149 . 1 . 1 61 61 LEU HD23 H 1 0.325 0.001 . 2 . . 1362 . . 461 LEU HD23 . 50220 1 150 . 1 . 1 61 61 LEU CB C 13 40.695 . . 1 . . 1363 . . 461 LEU CB . 50220 1 151 . 1 . 1 61 61 LEU CG C 13 25.493 0.011 . 1 . . 1364 . . 461 LEU CG . 50220 1 152 . 1 . 1 61 61 LEU CD1 C 13 23.875 0.052 . 2 . . 212 . . 461 LEU CD1 . 50220 1 153 . 1 . 1 61 61 LEU CD2 C 13 22.215 0.027 . 2 . . 1361 . . 461 LEU CD2 . 50220 1 154 . 1 . 1 62 62 VAL HG11 H 1 0.809 0.001 . 2 . . 175 . . 462 VAL HG11 . 50220 1 155 . 1 . 1 62 62 VAL HG12 H 1 0.809 0.001 . 2 . . 175 . . 462 VAL HG12 . 50220 1 156 . 1 . 1 62 62 VAL HG13 H 1 0.809 0.001 . 2 . . 175 . . 462 VAL HG13 . 50220 1 157 . 1 . 1 62 62 VAL HG21 H 1 0.774 0.002 . 2 . . 1267 . . 462 VAL HG21 . 50220 1 158 . 1 . 1 62 62 VAL HG22 H 1 0.774 0.002 . 2 . . 1267 . . 462 VAL HG22 . 50220 1 159 . 1 . 1 62 62 VAL HG23 H 1 0.774 0.002 . 2 . . 1267 . . 462 VAL HG23 . 50220 1 160 . 1 . 1 62 62 VAL CA C 13 66.042 0.052 . 1 . . 1269 . . 462 VAL CA . 50220 1 161 . 1 . 1 62 62 VAL CB C 13 30.467 0.026 . 1 . . 1268 . . 462 VAL CB . 50220 1 162 . 1 . 1 62 62 VAL CG1 C 13 22.107 0.023 . 2 . . 176 . . 462 VAL CG1 . 50220 1 163 . 1 . 1 62 62 VAL CG2 C 13 20.909 0.035 . 2 . . 1266 . . 462 VAL CG2 . 50220 1 164 . 1 . 1 71 71 VAL HG11 H 1 0.674 0.029 . 2 . . 225 . . 471 VAL HG11 . 50220 1 165 . 1 . 1 71 71 VAL HG12 H 1 0.674 0.029 . 2 . . 225 . . 471 VAL HG12 . 50220 1 166 . 1 . 1 71 71 VAL HG13 H 1 0.674 0.029 . 2 . . 225 . . 471 VAL HG13 . 50220 1 167 . 1 . 1 71 71 VAL HG21 H 1 0.712 0.0 . 2 . . 1330 . . 471 VAL HG21 . 50220 1 168 . 1 . 1 71 71 VAL HG22 H 1 0.712 0.0 . 2 . . 1330 . . 471 VAL HG22 . 50220 1 169 . 1 . 1 71 71 VAL HG23 H 1 0.712 0.0 . 2 . . 1330 . . 471 VAL HG23 . 50220 1 170 . 1 . 1 71 71 VAL CA C 13 62.232 0.05 . 1 . . 1291 . . 471 VAL CA . 50220 1 171 . 1 . 1 71 71 VAL CB C 13 32.218 0.015 . 1 . . 1290 . . 471 VAL CB . 50220 1 172 . 1 . 1 71 71 VAL CG1 C 13 20.874 0.112 . 2 . . 226 . . 471 VAL CG1 . 50220 1 173 . 1 . 1 71 71 VAL CG2 C 13 20.777 0.021 . 2 . . 1331 . . 471 VAL CG2 . 50220 1 174 . 1 . 1 75 75 VAL HG11 H 1 0.816 0.029 . 2 . . 89 . . 475 VAL HG11 . 50220 1 175 . 1 . 1 75 75 VAL HG12 H 1 0.816 0.029 . 2 . . 89 . . 475 VAL HG12 . 50220 1 176 . 1 . 1 75 75 VAL HG13 H 1 0.816 0.029 . 2 . . 89 . . 475 VAL HG13 . 50220 1 177 . 1 . 1 75 75 VAL HG21 H 1 0.679 0.028 . 2 . . 179 . . 475 VAL HG21 . 50220 1 178 . 1 . 1 75 75 VAL HG22 H 1 0.679 0.028 . 2 . . 179 . . 475 VAL HG22 . 50220 1 179 . 1 . 1 75 75 VAL HG23 H 1 0.679 0.028 . 2 . . 179 . . 475 VAL HG23 . 50220 1 180 . 1 . 1 75 75 VAL CA C 13 60.654 0.018 . 1 . . 1357 . . 475 VAL CA . 50220 1 181 . 1 . 1 75 75 VAL CB C 13 33.674 0.065 . 1 . . 1358 . . 475 VAL CB . 50220 1 182 . 1 . 1 75 75 VAL CG1 C 13 18.474 0.106 . 2 . . 90 . . 475 VAL CG1 . 50220 1 183 . 1 . 1 75 75 VAL CG2 C 13 21.190 0.098 . 2 . . 180 . . 475 VAL CG2 . 50220 1 184 . 1 . 1 77 77 ALA H H 1 7.910 . . 1 . . 1683 . . 477 ALA H . 50220 1 185 . 1 . 1 77 77 ALA HB1 H 1 1.246 0.035 . 1 . . 14 . . 477 ALA HB1 . 50220 1 186 . 1 . 1 77 77 ALA HB2 H 1 1.246 0.035 . 1 . . 14 . . 477 ALA HB2 . 50220 1 187 . 1 . 1 77 77 ALA HB3 H 1 1.246 0.035 . 1 . . 14 . . 477 ALA HB3 . 50220 1 188 . 1 . 1 77 77 ALA CA C 13 49.060 . . 1 . . 1236 . . 477 ALA CA . 50220 1 189 . 1 . 1 77 77 ALA CB C 13 17.376 0.038 . 1 . . 13 . . 477 ALA CB . 50220 1 190 . 1 . 1 85 85 THR HG21 H 1 0.995 0.0 . 1 . . 57 . . 485 THR HG21 . 50220 1 191 . 1 . 1 85 85 THR HG22 H 1 0.995 0.0 . 1 . . 57 . . 485 THR HG22 . 50220 1 192 . 1 . 1 85 85 THR HG23 H 1 0.995 0.0 . 1 . . 57 . . 485 THR HG23 . 50220 1 193 . 1 . 1 85 85 THR CA C 13 61.136 . . 1 . . 1349 . . 485 THR CA . 50220 1 194 . 1 . 1 85 85 THR CB C 13 69.317 . . 1 . . 1348 . . 485 THR CB . 50220 1 195 . 1 . 1 85 85 THR CG2 C 13 21.014 0.021 . 1 . . 58 . . 485 THR CG2 . 50220 1 196 . 1 . 1 90 90 ALA H H 1 8.490 . . 1 . . 1690 . . 490 ALA H . 50220 1 197 . 1 . 1 90 90 ALA HB1 H 1 1.254 0.032 . 1 . . 30 . . 490 ALA HB1 . 50220 1 198 . 1 . 1 90 90 ALA HB2 H 1 1.254 0.032 . 1 . . 30 . . 490 ALA HB2 . 50220 1 199 . 1 . 1 90 90 ALA HB3 H 1 1.254 0.032 . 1 . . 30 . . 490 ALA HB3 . 50220 1 200 . 1 . 1 90 90 ALA CA C 13 52.314 . . 1 . . 1231 . . 490 ALA CA . 50220 1 201 . 1 . 1 90 90 ALA CB C 13 23.281 0.024 . 1 . . 29 . . 490 ALA CB . 50220 1 202 . 1 . 1 92 92 VAL HG11 H 1 1.134 0.029 . 2 . . 81 . . 492 VAL HG11 . 50220 1 203 . 1 . 1 92 92 VAL HG12 H 1 1.134 0.029 . 2 . . 81 . . 492 VAL HG12 . 50220 1 204 . 1 . 1 92 92 VAL HG13 H 1 1.134 0.029 . 2 . . 81 . . 492 VAL HG13 . 50220 1 205 . 1 . 1 92 92 VAL HG21 H 1 0.760 0.033 . 2 . . 145 . . 492 VAL HG21 . 50220 1 206 . 1 . 1 92 92 VAL HG22 H 1 0.760 0.033 . 2 . . 145 . . 492 VAL HG22 . 50220 1 207 . 1 . 1 92 92 VAL HG23 H 1 0.760 0.033 . 2 . . 145 . . 492 VAL HG23 . 50220 1 208 . 1 . 1 92 92 VAL CA C 13 58.796 0.03 . 1 . . 1250 . . 492 VAL CA . 50220 1 209 . 1 . 1 92 92 VAL CB C 13 35.490 0.017 . 1 . . 1248 . . 492 VAL CB . 50220 1 210 . 1 . 1 92 92 VAL CG1 C 13 18.641 0.099 . 2 . . 82 . . 492 VAL CG1 . 50220 1 211 . 1 . 1 92 92 VAL CG2 C 13 21.051 0.142 . 2 . . 146 . . 492 VAL CG2 . 50220 1 212 . 1 . 1 109 109 VAL HG11 H 1 1.218 0.03 . 2 . . 83 . . 509 VAL HG11 . 50220 1 213 . 1 . 1 109 109 VAL HG12 H 1 1.218 0.03 . 2 . . 83 . . 509 VAL HG12 . 50220 1 214 . 1 . 1 109 109 VAL HG13 H 1 1.218 0.03 . 2 . . 83 . . 509 VAL HG13 . 50220 1 215 . 1 . 1 109 109 VAL HG21 H 1 0.790 0.027 . 2 . . 109 . . 509 VAL HG21 . 50220 1 216 . 1 . 1 109 109 VAL HG22 H 1 0.790 0.027 . 2 . . 109 . . 509 VAL HG22 . 50220 1 217 . 1 . 1 109 109 VAL HG23 H 1 0.790 0.027 . 2 . . 109 . . 509 VAL HG23 . 50220 1 218 . 1 . 1 109 109 VAL CA C 13 57.780 0.026 . 1 . . 1253 . . 509 VAL CA . 50220 1 219 . 1 . 1 109 109 VAL CB C 13 34.792 0.087 . 1 . . 1252 . . 509 VAL CB . 50220 1 220 . 1 . 1 109 109 VAL CG1 C 13 23.245 0.098 . 2 . . 84 . . 509 VAL CG1 . 50220 1 221 . 1 . 1 109 109 VAL CG2 C 13 17.634 0.056 . 2 . . 110 . . 509 VAL CG2 . 50220 1 222 . 1 . 1 111 111 ILE HG21 H 1 -0.160 0.032 . 1 . . 71 . . 511 ILE HG21 . 50220 1 223 . 1 . 1 111 111 ILE HG22 H 1 -0.160 0.032 . 1 . . 71 . . 511 ILE HG22 . 50220 1 224 . 1 . 1 111 111 ILE HG23 H 1 -0.160 0.032 . 1 . . 71 . . 511 ILE HG23 . 50220 1 225 . 1 . 1 111 111 ILE HD11 H 1 0.750 0.026 . 1 . . 161 . . 511 ILE HD11 . 50220 1 226 . 1 . 1 111 111 ILE HD12 H 1 0.750 0.026 . 1 . . 161 . . 511 ILE HD12 . 50220 1 227 . 1 . 1 111 111 ILE HD13 H 1 0.750 0.026 . 1 . . 161 . . 511 ILE HD13 . 50220 1 228 . 1 . 1 111 111 ILE CA C 13 57.774 0.007 . 1 . . 1191 . . 511 ILE CA . 50220 1 229 . 1 . 1 111 111 ILE CB C 13 41.364 0.001 . 1 . . 1192 . . 511 ILE CB . 50220 1 230 . 1 . 1 111 111 ILE CG1 C 13 27.276 0.029 . 1 . . 1193 . . 511 ILE CG1 . 50220 1 231 . 1 . 1 111 111 ILE CG2 C 13 16.462 0.114 . 1 . . 72 . . 511 ILE CG2 . 50220 1 232 . 1 . 1 111 111 ILE CD1 C 13 12.795 0.082 . 1 . . 162 . . 511 ILE CD1 . 50220 1 233 . 1 . 1 114 114 THR HG21 H 1 1.166 0.0 . 1 . . 47 . . 514 THR HG21 . 50220 1 234 . 1 . 1 114 114 THR HG22 H 1 1.166 0.0 . 1 . . 47 . . 514 THR HG22 . 50220 1 235 . 1 . 1 114 114 THR HG23 H 1 1.166 0.0 . 1 . . 47 . . 514 THR HG23 . 50220 1 236 . 1 . 1 114 114 THR CA C 13 58.364 . . 1 . . 1350 . . 514 THR CA . 50220 1 237 . 1 . 1 114 114 THR CG2 C 13 20.372 0.036 . 1 . . 48 . . 514 THR CG2 . 50220 1 238 . 1 . 1 118 118 THR HG21 H 1 1.302 0.0 . 1 . . 43 . . 518 THR HG21 . 50220 1 239 . 1 . 1 118 118 THR HG22 H 1 1.302 0.0 . 1 . . 43 . . 518 THR HG22 . 50220 1 240 . 1 . 1 118 118 THR HG23 H 1 1.302 0.0 . 1 . . 43 . . 518 THR HG23 . 50220 1 241 . 1 . 1 118 118 THR CA C 13 63.748 . . 1 . . 1301 . . 518 THR CA . 50220 1 242 . 1 . 1 118 118 THR CB C 13 68.543 . . 1 . . 1302 . . 518 THR CB . 50220 1 243 . 1 . 1 118 118 THR CG2 C 13 20.897 0.035 . 1 . . 44 . . 518 THR CG2 . 50220 1 244 . 1 . 1 120 120 ALA H H 1 8.145 . . 1 . . 1689 . . 520 ALA H . 50220 1 245 . 1 . 1 120 120 ALA HB1 H 1 1.236 0.031 . 1 . . 20 . . 520 ALA HB1 . 50220 1 246 . 1 . 1 120 120 ALA HB2 H 1 1.236 0.031 . 1 . . 20 . . 520 ALA HB2 . 50220 1 247 . 1 . 1 120 120 ALA HB3 H 1 1.236 0.031 . 1 . . 20 . . 520 ALA HB3 . 50220 1 248 . 1 . 1 120 120 ALA CA C 13 52.524 . . 1 . . 1239 . . 520 ALA CA . 50220 1 249 . 1 . 1 120 120 ALA CB C 13 19.386 0.017 . 1 . . 19 . . 520 ALA CB . 50220 1 250 . 1 . 1 127 127 ALA H H 1 8.653 . . 1 . . 1687 . . 527 ALA H . 50220 1 251 . 1 . 1 127 127 ALA HB1 H 1 1.167 0.033 . 1 . . 18 . . 527 ALA HB1 . 50220 1 252 . 1 . 1 127 127 ALA HB2 H 1 1.167 0.033 . 1 . . 18 . . 527 ALA HB2 . 50220 1 253 . 1 . 1 127 127 ALA HB3 H 1 1.167 0.033 . 1 . . 18 . . 527 ALA HB3 . 50220 1 254 . 1 . 1 127 127 ALA CA C 13 49.804 . . 1 . . 1241 . . 527 ALA CA . 50220 1 255 . 1 . 1 127 127 ALA CB C 13 18.536 0.02 . 1 . . 17 . . 527 ALA CB . 50220 1 256 . 1 . 1 128 128 ILE HG21 H 1 0.826 0.043 . 1 . . 1097 . . 528 ILE HG21 . 50220 1 257 . 1 . 1 128 128 ILE HG22 H 1 0.826 0.043 . 1 . . 1097 . . 528 ILE HG22 . 50220 1 258 . 1 . 1 128 128 ILE HG23 H 1 0.826 0.043 . 1 . . 1097 . . 528 ILE HG23 . 50220 1 259 . 1 . 1 128 128 ILE HD11 H 1 0.350 0.029 . 1 . . 147 . . 528 ILE HD11 . 50220 1 260 . 1 . 1 128 128 ILE HD12 H 1 0.350 0.029 . 1 . . 147 . . 528 ILE HD12 . 50220 1 261 . 1 . 1 128 128 ILE HD13 H 1 0.350 0.029 . 1 . . 147 . . 528 ILE HD13 . 50220 1 262 . 1 . 1 128 128 ILE CA C 13 58.903 . . 1 . . 1184 . . 528 ILE CA . 50220 1 263 . 1 . 1 128 128 ILE CB C 13 34.436 . . 1 . . 1183 . . 528 ILE CB . 50220 1 264 . 1 . 1 128 128 ILE CG1 C 13 25.641 . . 1 . . 1182 . . 528 ILE CG1 . 50220 1 265 . 1 . 1 128 128 ILE CG2 C 13 16.646 0.101 . 1 . . 1096 . . 528 ILE CG2 . 50220 1 266 . 1 . 1 128 128 ILE CD1 C 13 8.572 0.072 . 1 . . 148 . . 528 ILE CD1 . 50220 1 267 . 1 . 1 129 129 VAL HG11 H 1 0.588 0.032 . 1 . . 105 . . 529 VAL HG11 . 50220 1 268 . 1 . 1 129 129 VAL HG12 H 1 0.588 0.032 . 1 . . 105 . . 529 VAL HG12 . 50220 1 269 . 1 . 1 129 129 VAL HG13 H 1 0.588 0.032 . 1 . . 105 . . 529 VAL HG13 . 50220 1 270 . 1 . 1 129 129 VAL CA C 13 60.149 . . 1 . . 1373 . . 529 VAL CA . 50220 1 271 . 1 . 1 129 129 VAL CB C 13 33.455 . . 1 . . 1374 . . 529 VAL CB . 50220 1 272 . 1 . 1 129 129 VAL CG1 C 13 20.412 0.108 . 1 . . 106 . . 529 VAL CG1 . 50220 1 273 . 1 . 1 132 132 VAL HG11 H 1 1.079 0.0 . 2 . . 1606 . . 532 VAL HG11 . 50220 1 274 . 1 . 1 132 132 VAL HG12 H 1 1.079 0.0 . 2 . . 1606 . . 532 VAL HG12 . 50220 1 275 . 1 . 1 132 132 VAL HG13 H 1 1.079 0.0 . 2 . . 1606 . . 532 VAL HG13 . 50220 1 276 . 1 . 1 132 132 VAL HG21 H 1 1.068 0.004 . 2 . . 1608 . . 532 VAL HG21 . 50220 1 277 . 1 . 1 132 132 VAL HG22 H 1 1.068 0.004 . 2 . . 1608 . . 532 VAL HG22 . 50220 1 278 . 1 . 1 132 132 VAL HG23 H 1 1.068 0.004 . 2 . . 1608 . . 532 VAL HG23 . 50220 1 279 . 1 . 1 132 132 VAL CA C 13 65.054 0.108 . 1 . . 1611 . . 532 VAL CA . 50220 1 280 . 1 . 1 132 132 VAL CB C 13 30.091 0.053 . 1 . . 1610 . . 532 VAL CB . 50220 1 281 . 1 . 1 132 132 VAL CG1 C 13 21.027 0.019 . 2 . . 1607 . . 532 VAL CG1 . 50220 1 282 . 1 . 1 132 132 VAL CG2 C 13 18.898 0.031 . 2 . . 1609 . . 532 VAL CG2 . 50220 1 283 . 1 . 1 133 133 VAL HG11 H 1 0.436 0.036 . 2 . . 97 . . 533 VAL HG11 . 50220 1 284 . 1 . 1 133 133 VAL HG12 H 1 0.436 0.036 . 2 . . 97 . . 533 VAL HG12 . 50220 1 285 . 1 . 1 133 133 VAL HG13 H 1 0.436 0.036 . 2 . . 97 . . 533 VAL HG13 . 50220 1 286 . 1 . 1 133 133 VAL HG21 H 1 0.955 0.03 . 2 . . 205 . . 533 VAL HG21 . 50220 1 287 . 1 . 1 133 133 VAL HG22 H 1 0.955 0.03 . 2 . . 205 . . 533 VAL HG22 . 50220 1 288 . 1 . 1 133 133 VAL HG23 H 1 0.955 0.03 . 2 . . 205 . . 533 VAL HG23 . 50220 1 289 . 1 . 1 133 133 VAL CA C 13 59.642 0.014 . 1 . . 1255 . . 533 VAL CA . 50220 1 290 . 1 . 1 133 133 VAL CB C 13 33.769 0.086 . 1 . . 1254 . . 533 VAL CB . 50220 1 291 . 1 . 1 133 133 VAL CG1 C 13 19.895 0.121 . 2 . . 98 . . 533 VAL CG1 . 50220 1 292 . 1 . 1 133 133 VAL CG2 C 13 21.042 0.107 . 2 . . 206 . . 533 VAL CG2 . 50220 1 293 . 1 . 1 138 138 ILE HG21 H 1 1.001 0.036 . 1 . . 201 . . 538 ILE HG21 . 50220 1 294 . 1 . 1 138 138 ILE HG22 H 1 1.001 0.036 . 1 . . 201 . . 538 ILE HG22 . 50220 1 295 . 1 . 1 138 138 ILE HG23 H 1 1.001 0.036 . 1 . . 201 . . 538 ILE HG23 . 50220 1 296 . 1 . 1 138 138 ILE HD11 H 1 0.616 0.027 . 1 . . 155 . . 538 ILE HD11 . 50220 1 297 . 1 . 1 138 138 ILE HD12 H 1 0.616 0.027 . 1 . . 155 . . 538 ILE HD12 . 50220 1 298 . 1 . 1 138 138 ILE HD13 H 1 0.616 0.027 . 1 . . 155 . . 538 ILE HD13 . 50220 1 299 . 1 . 1 138 138 ILE CA C 13 66.067 0.082 . 1 . . 1178 . . 538 ILE CA . 50220 1 300 . 1 . 1 138 138 ILE CB C 13 33.485 0.101 . 1 . . 1177 . . 538 ILE CB . 50220 1 301 . 1 . 1 138 138 ILE CG1 C 13 27.630 0.024 . 1 . . 1176 . . 538 ILE CG1 . 50220 1 302 . 1 . 1 138 138 ILE CG2 C 13 16.086 0.117 . 1 . . 202 . . 538 ILE CG2 . 50220 1 303 . 1 . 1 138 138 ILE CD1 C 13 10.253 0.081 . 1 . . 156 . . 538 ILE CD1 . 50220 1 304 . 1 . 1 143 143 ALA H H 1 8.116 . . 1 . . 1693 . . 543 ALA H . 50220 1 305 . 1 . 1 143 143 ALA HB1 H 1 1.366 0.032 . 1 . . 36 . . 543 ALA HB1 . 50220 1 306 . 1 . 1 143 143 ALA HB2 H 1 1.366 0.032 . 1 . . 36 . . 543 ALA HB2 . 50220 1 307 . 1 . 1 143 143 ALA HB3 H 1 1.366 0.032 . 1 . . 36 . . 543 ALA HB3 . 50220 1 308 . 1 . 1 143 143 ALA CA C 13 54.378 . . 1 . . 1692 . . 543 ALA CA . 50220 1 309 . 1 . 1 143 143 ALA CB C 13 17.773 0.029 . 1 . . 35 . . 543 ALA CB . 50220 1 310 . 1 . 1 145 145 LEU HD11 H 1 1.001 0.0 . 1 . . 1322 . . 545 LEU HD11 . 50220 1 311 . 1 . 1 145 145 LEU HD12 H 1 1.001 0.0 . 1 . . 1322 . . 545 LEU HD12 . 50220 1 312 . 1 . 1 145 145 LEU HD13 H 1 1.001 0.0 . 1 . . 1322 . . 545 LEU HD13 . 50220 1 313 . 1 . 1 145 145 LEU CA C 13 57.149 . . 1 . . 1323 . . 545 LEU CA . 50220 1 314 . 1 . 1 145 145 LEU CB C 13 40.955 . . 1 . . 1324 . . 545 LEU CB . 50220 1 315 . 1 . 1 145 145 LEU CG C 13 25.525 . . 1 . . 1325 . . 545 LEU CG . 50220 1 316 . 1 . 1 145 145 LEU CD1 C 13 23.320 0.037 . 1 . . 1321 . . 545 LEU CD1 . 50220 1 317 . 1 . 1 148 148 ALA H H 1 7.593 . . 1 . . 1681 . . 548 ALA H . 50220 1 318 . 1 . 1 148 148 ALA HB1 H 1 1.365 0.035 . 1 . . 38 . . 548 ALA HB1 . 50220 1 319 . 1 . 1 148 148 ALA HB2 H 1 1.365 0.035 . 1 . . 38 . . 548 ALA HB2 . 50220 1 320 . 1 . 1 148 148 ALA HB3 H 1 1.365 0.035 . 1 . . 38 . . 548 ALA HB3 . 50220 1 321 . 1 . 1 148 148 ALA CA C 13 54.067 . . 1 . . 1245 . . 548 ALA CA . 50220 1 322 . 1 . 1 148 148 ALA CB C 13 17.582 0.027 . 1 . . 37 . . 548 ALA CB . 50220 1 323 . 1 . 1 155 155 ALA HB1 H 1 1.209 0.0 . 1 . . 22 . . 555 ALA HB1 . 50220 1 324 . 1 . 1 155 155 ALA HB2 H 1 1.209 0.0 . 1 . . 22 . . 555 ALA HB2 . 50220 1 325 . 1 . 1 155 155 ALA HB3 H 1 1.209 0.0 . 1 . . 22 . . 555 ALA HB3 . 50220 1 326 . 1 . 1 155 155 ALA CA C 13 50.003 . . 1 . . 1238 . . 555 ALA CA . 50220 1 327 . 1 . 1 155 155 ALA CB C 13 20.487 0.035 . 1 . . 21 . . 555 ALA CB . 50220 1 328 . 1 . 1 159 159 LEU HD11 H 1 0.333 0.0 . 2 . . 1271 . . 559 LEU HD11 . 50220 1 329 . 1 . 1 159 159 LEU HD12 H 1 0.333 0.0 . 2 . . 1271 . . 559 LEU HD12 . 50220 1 330 . 1 . 1 159 159 LEU HD13 H 1 0.333 0.0 . 2 . . 1271 . . 559 LEU HD13 . 50220 1 331 . 1 . 1 159 159 LEU HD21 H 1 0.150 0.001 . 2 . . 1285 . . 559 LEU HD21 . 50220 1 332 . 1 . 1 159 159 LEU HD22 H 1 0.150 0.001 . 2 . . 1285 . . 559 LEU HD22 . 50220 1 333 . 1 . 1 159 159 LEU HD23 H 1 0.150 0.001 . 2 . . 1285 . . 559 LEU HD23 . 50220 1 334 . 1 . 1 159 159 LEU CA C 13 53.353 0.113 . 1 . . 1274 . . 559 LEU CA . 50220 1 335 . 1 . 1 159 159 LEU CB C 13 42.952 0.093 . 1 . . 1273 . . 559 LEU CB . 50220 1 336 . 1 . 1 159 159 LEU CG C 13 25.759 . . 1 . . 1272 . . 559 LEU CG . 50220 1 337 . 1 . 1 159 159 LEU CD1 C 13 24.490 0.047 . 2 . . 1270 . . 559 LEU CD1 . 50220 1 338 . 1 . 1 159 159 LEU CD2 C 13 25.574 0.016 . 2 . . 1284 . . 559 LEU CD2 . 50220 1 339 . 1 . 1 160 160 ILE HG21 H 1 0.678 0.034 . 1 . . 133 . . 560 ILE HG21 . 50220 1 340 . 1 . 1 160 160 ILE HG22 H 1 0.678 0.034 . 1 . . 133 . . 560 ILE HG22 . 50220 1 341 . 1 . 1 160 160 ILE HG23 H 1 0.678 0.034 . 1 . . 133 . . 560 ILE HG23 . 50220 1 342 . 1 . 1 160 160 ILE HD11 H 1 0.360 0.026 . 1 . . 233 . . 560 ILE HD11 . 50220 1 343 . 1 . 1 160 160 ILE HD12 H 1 0.360 0.026 . 1 . . 233 . . 560 ILE HD12 . 50220 1 344 . 1 . 1 160 160 ILE HD13 H 1 0.360 0.026 . 1 . . 233 . . 560 ILE HD13 . 50220 1 345 . 1 . 1 160 160 ILE CA C 13 58.335 0.099 . 1 . . 1205 . . 560 ILE CA . 50220 1 346 . 1 . 1 160 160 ILE CB C 13 41.968 0.109 . 1 . . 1206 . . 560 ILE CB . 50220 1 347 . 1 . 1 160 160 ILE CG1 C 13 23.683 0.019 . 1 . . 1207 . . 560 ILE CG1 . 50220 1 348 . 1 . 1 160 160 ILE CG2 C 13 16.841 0.117 . 1 . . 134 . . 560 ILE CG2 . 50220 1 349 . 1 . 1 160 160 ILE CD1 C 13 13.268 0.099 . 1 . . 234 . . 560 ILE CD1 . 50220 1 350 . 1 . 1 162 162 VAL HG11 H 1 0.988 0.001 . 2 . . 93 . . 562 VAL HG11 . 50220 1 351 . 1 . 1 162 162 VAL HG12 H 1 0.988 0.001 . 2 . . 93 . . 562 VAL HG12 . 50220 1 352 . 1 . 1 162 162 VAL HG13 H 1 0.988 0.001 . 2 . . 93 . . 562 VAL HG13 . 50220 1 353 . 1 . 1 162 162 VAL HG21 H 1 0.668 0.001 . 2 . . 1079 . . 562 VAL HG21 . 50220 1 354 . 1 . 1 162 162 VAL HG22 H 1 0.668 0.001 . 2 . . 1079 . . 562 VAL HG22 . 50220 1 355 . 1 . 1 162 162 VAL HG23 H 1 0.668 0.001 . 2 . . 1079 . . 562 VAL HG23 . 50220 1 356 . 1 . 1 162 162 VAL CA C 13 60.629 0.03 . 1 . . 1259 . . 562 VAL CA . 50220 1 357 . 1 . 1 162 162 VAL CB C 13 35.892 0.001 . 1 . . 1258 . . 562 VAL CB . 50220 1 358 . 1 . 1 162 162 VAL CG1 C 13 21.704 0.136 . 2 . . 94 . . 562 VAL CG1 . 50220 1 359 . 1 . 1 162 162 VAL CG2 C 13 20.555 0.15 . 2 . . 1077 . . 562 VAL CG2 . 50220 1 360 . 1 . 1 164 164 ALA H H 1 8.605 . . 1 . . 1686 . . 564 ALA H . 50220 1 361 . 1 . 1 164 164 ALA HB1 H 1 1.186 0.032 . 1 . . 113 . . 564 ALA HB1 . 50220 1 362 . 1 . 1 164 164 ALA HB2 H 1 1.186 0.032 . 1 . . 113 . . 564 ALA HB2 . 50220 1 363 . 1 . 1 164 164 ALA HB3 H 1 1.186 0.032 . 1 . . 113 . . 564 ALA HB3 . 50220 1 364 . 1 . 1 164 164 ALA CA C 13 49.238 . . 1 . . 1230 . . 564 ALA CA . 50220 1 365 . 1 . 1 164 164 ALA CB C 13 23.039 0.042 . 1 . . 114 . . 564 ALA CB . 50220 1 366 . 1 . 1 174 174 VAL HG11 H 1 0.992 0.031 . 2 . . 207 . . 574 VAL HG11 . 50220 1 367 . 1 . 1 174 174 VAL HG12 H 1 0.992 0.031 . 2 . . 207 . . 574 VAL HG12 . 50220 1 368 . 1 . 1 174 174 VAL HG13 H 1 0.992 0.031 . 2 . . 207 . . 574 VAL HG13 . 50220 1 369 . 1 . 1 174 174 VAL HG21 H 1 0.969 0.034 . 2 . . 231 . . 574 VAL HG21 . 50220 1 370 . 1 . 1 174 174 VAL HG22 H 1 0.969 0.034 . 2 . . 231 . . 574 VAL HG22 . 50220 1 371 . 1 . 1 174 174 VAL HG23 H 1 0.969 0.034 . 2 . . 231 . . 574 VAL HG23 . 50220 1 372 . 1 . 1 174 174 VAL CA C 13 63.465 0.014 . 1 . . 1261 . . 574 VAL CA . 50220 1 373 . 1 . 1 174 174 VAL CB C 13 33.135 0.038 . 1 . . 1260 . . 574 VAL CB . 50220 1 374 . 1 . 1 174 174 VAL CG1 C 13 20.768 0.137 . 2 . . 208 . . 574 VAL CG1 . 50220 1 375 . 1 . 1 174 174 VAL CG2 C 13 20.525 0.138 . 2 . . 232 . . 574 VAL CG2 . 50220 1 376 . 1 . 1 183 183 ILE HG21 H 1 -0.064 0.03 . 1 . . 69 . . 583 ILE HG21 . 50220 1 377 . 1 . 1 183 183 ILE HG22 H 1 -0.064 0.03 . 1 . . 69 . . 583 ILE HG22 . 50220 1 378 . 1 . 1 183 183 ILE HG23 H 1 -0.064 0.03 . 1 . . 69 . . 583 ILE HG23 . 50220 1 379 . 1 . 1 183 183 ILE HD11 H 1 0.140 0.026 . 1 . . 129 . . 583 ILE HD11 . 50220 1 380 . 1 . 1 183 183 ILE HD12 H 1 0.140 0.026 . 1 . . 129 . . 583 ILE HD12 . 50220 1 381 . 1 . 1 183 183 ILE HD13 H 1 0.140 0.026 . 1 . . 129 . . 583 ILE HD13 . 50220 1 382 . 1 . 1 183 183 ILE CA C 13 63.985 0.009 . 1 . . 1194 . . 583 ILE CA . 50220 1 383 . 1 . 1 183 183 ILE CB C 13 36.191 0.048 . 1 . . 1195 . . 583 ILE CB . 50220 1 384 . 1 . 1 183 183 ILE CG1 C 13 27.248 0.035 . 1 . . 1196 . . 583 ILE CG1 . 50220 1 385 . 1 . 1 183 183 ILE CG2 C 13 15.933 0.11 . 1 . . 70 . . 583 ILE CG2 . 50220 1 386 . 1 . 1 183 183 ILE CD1 C 13 12.057 0.103 . 1 . . 130 . . 583 ILE CD1 . 50220 1 387 . 1 . 1 184 184 ALA H H 1 8.201 . . 1 . . 1688 . . 584 ALA H . 50220 1 388 . 1 . 1 184 184 ALA HB1 H 1 1.252 0.035 . 1 . . 3 . . 584 ALA HB1 . 50220 1 389 . 1 . 1 184 184 ALA HB2 H 1 1.252 0.035 . 1 . . 3 . . 584 ALA HB2 . 50220 1 390 . 1 . 1 184 184 ALA HB3 H 1 1.252 0.035 . 1 . . 3 . . 584 ALA HB3 . 50220 1 391 . 1 . 1 184 184 ALA CA C 13 55.517 . . 1 . . 1235 . . 584 ALA CA . 50220 1 392 . 1 . 1 184 184 ALA CB C 13 16.261 0.033 . 1 . . 4 . . 584 ALA CB . 50220 1 393 . 1 . 1 185 185 ALA H H 1 7.862 . . 1 . . 1677 . . 585 ALA H . 50220 1 394 . 1 . 1 185 185 ALA HB1 H 1 1.592 0.03 . 1 . . 1 . . 585 ALA HB1 . 50220 1 395 . 1 . 1 185 185 ALA HB2 H 1 1.592 0.03 . 1 . . 1 . . 585 ALA HB2 . 50220 1 396 . 1 . 1 185 185 ALA HB3 H 1 1.592 0.03 . 1 . . 1 . . 585 ALA HB3 . 50220 1 397 . 1 . 1 185 185 ALA CA C 13 55.032 . . 1 . . 1240 . . 585 ALA CA . 50220 1 398 . 1 . 1 185 185 ALA CB C 13 18.613 0.061 . 1 . . 2 . . 585 ALA CB . 50220 1 399 . 1 . 1 187 187 LEU HD11 H 1 0.869 0.001 . 2 . . 115 . . 587 LEU HD11 . 50220 1 400 . 1 . 1 187 187 LEU HD12 H 1 0.869 0.001 . 2 . . 115 . . 587 LEU HD12 . 50220 1 401 . 1 . 1 187 187 LEU HD13 H 1 0.869 0.001 . 2 . . 115 . . 587 LEU HD13 . 50220 1 402 . 1 . 1 187 187 LEU HD21 H 1 0.801 0.0 . 2 . . 173 . . 587 LEU HD21 . 50220 1 403 . 1 . 1 187 187 LEU HD22 H 1 0.801 0.0 . 2 . . 173 . . 587 LEU HD22 . 50220 1 404 . 1 . 1 187 187 LEU HD23 H 1 0.801 0.0 . 2 . . 173 . . 587 LEU HD23 . 50220 1 405 . 1 . 1 187 187 LEU CA C 13 57.240 0.019 . 1 . . 1542 . . 587 LEU CA . 50220 1 406 . 1 . 1 187 187 LEU CB C 13 39.833 0.002 . 1 . . 1541 . . 587 LEU CB . 50220 1 407 . 1 . 1 187 187 LEU CG C 13 25.881 0.038 . 1 . . 1543 . . 587 LEU CG . 50220 1 408 . 1 . 1 187 187 LEU CD1 C 13 23.199 0.027 . 2 . . 116 . . 587 LEU CD1 . 50220 1 409 . 1 . 1 187 187 LEU CD2 C 13 23.348 0.051 . 2 . . 174 . . 587 LEU CD2 . 50220 1 410 . 1 . 1 188 188 ALA H H 1 8.135 . . 1 . . 1680 . . 588 ALA H . 50220 1 411 . 1 . 1 188 188 ALA HB1 H 1 1.467 0.032 . 1 . . 5 . . 588 ALA HB1 . 50220 1 412 . 1 . 1 188 188 ALA HB2 H 1 1.467 0.032 . 1 . . 5 . . 588 ALA HB2 . 50220 1 413 . 1 . 1 188 188 ALA HB3 H 1 1.467 0.032 . 1 . . 5 . . 588 ALA HB3 . 50220 1 414 . 1 . 1 188 188 ALA CA C 13 54.184 . . 1 . . 1234 . . 588 ALA CA . 50220 1 415 . 1 . 1 188 188 ALA CB C 13 16.524 0.049 . 1 . . 6 . . 588 ALA CB . 50220 1 416 . 1 . 1 189 189 LEU HD11 H 1 0.635 0.003 . 1 . . 1318 . . 589 LEU HD11 . 50220 1 417 . 1 . 1 189 189 LEU HD12 H 1 0.635 0.003 . 1 . . 1318 . . 589 LEU HD12 . 50220 1 418 . 1 . 1 189 189 LEU HD13 H 1 0.635 0.003 . 1 . . 1318 . . 589 LEU HD13 . 50220 1 419 . 1 . 1 189 189 LEU CA C 13 56.963 . . 1 . . 1592 . . 589 LEU CA . 50220 1 420 . 1 . 1 189 189 LEU CD1 C 13 22.714 0.064 . 1 . . 1317 . . 589 LEU CD1 . 50220 1 421 . 1 . 1 192 192 ALA H H 1 8.457 . . 1 . . 1685 . . 592 ALA H . 50220 1 422 . 1 . 1 192 192 ALA HB1 H 1 1.036 0.031 . 1 . . 16 . . 592 ALA HB1 . 50220 1 423 . 1 . 1 192 192 ALA HB2 H 1 1.036 0.031 . 1 . . 16 . . 592 ALA HB2 . 50220 1 424 . 1 . 1 192 192 ALA HB3 H 1 1.036 0.031 . 1 . . 16 . . 592 ALA HB3 . 50220 1 425 . 1 . 1 192 192 ALA CA C 13 54.102 . . 1 . . 1242 . . 592 ALA CA . 50220 1 426 . 1 . 1 192 192 ALA CB C 13 17.842 0.036 . 1 . . 15 . . 592 ALA CB . 50220 1 427 . 1 . 1 193 193 ALA H H 1 7.967 . . 1 . . 1678 . . 593 ALA H . 50220 1 428 . 1 . 1 193 193 ALA HB1 H 1 1.428 0.036 . 1 . . 9 . . 593 ALA HB1 . 50220 1 429 . 1 . 1 193 193 ALA HB2 H 1 1.428 0.036 . 1 . . 9 . . 593 ALA HB2 . 50220 1 430 . 1 . 1 193 193 ALA HB3 H 1 1.428 0.036 . 1 . . 9 . . 593 ALA HB3 . 50220 1 431 . 1 . 1 193 193 ALA CA C 13 54.249 . . 1 . . 1679 . . 593 ALA CA . 50220 1 432 . 1 . 1 193 193 ALA CB C 13 17.597 0.031 . 1 . . 10 . . 593 ALA CB . 50220 1 433 . 1 . 1 199 199 VAL HG11 H 1 0.618 0.037 . 2 . . 99 . . 599 VAL HG11 . 50220 1 434 . 1 . 1 199 199 VAL HG12 H 1 0.618 0.037 . 2 . . 99 . . 599 VAL HG12 . 50220 1 435 . 1 . 1 199 199 VAL HG13 H 1 0.618 0.037 . 2 . . 99 . . 599 VAL HG13 . 50220 1 436 . 1 . 1 199 199 VAL HG21 H 1 0.809 0.009 . 2 . . 1372 . . 599 VAL HG21 . 50220 1 437 . 1 . 1 199 199 VAL HG22 H 1 0.809 0.009 . 2 . . 1372 . . 599 VAL HG22 . 50220 1 438 . 1 . 1 199 199 VAL HG23 H 1 0.809 0.009 . 2 . . 1372 . . 599 VAL HG23 . 50220 1 439 . 1 . 1 199 199 VAL CA C 13 58.373 . . 1 . . 1360 . . 599 VAL CA . 50220 1 440 . 1 . 1 199 199 VAL CB C 13 35.529 0.011 . 1 . . 1359 . . 599 VAL CB . 50220 1 441 . 1 . 1 199 199 VAL CG1 C 13 17.480 0.116 . 2 . . 100 . . 599 VAL CG1 . 50220 1 442 . 1 . 1 199 199 VAL CG2 C 13 21.111 0.073 . 2 . . 1371 . . 599 VAL CG2 . 50220 1 443 . 1 . 1 200 200 ILE HG21 H 1 0.752 0.027 . 1 . . 1094 . . 600 ILE HG21 . 50220 1 444 . 1 . 1 200 200 ILE HG22 H 1 0.752 0.027 . 1 . . 1094 . . 600 ILE HG22 . 50220 1 445 . 1 . 1 200 200 ILE HG23 H 1 0.752 0.027 . 1 . . 1094 . . 600 ILE HG23 . 50220 1 446 . 1 . 1 200 200 ILE HD11 H 1 0.675 0.028 . 1 . . 163 . . 600 ILE HD11 . 50220 1 447 . 1 . 1 200 200 ILE HD12 H 1 0.675 0.028 . 1 . . 163 . . 600 ILE HD12 . 50220 1 448 . 1 . 1 200 200 ILE HD13 H 1 0.675 0.028 . 1 . . 163 . . 600 ILE HD13 . 50220 1 449 . 1 . 1 200 200 ILE CA C 13 59.720 0.047 . 1 . . 1210 . . 600 ILE CA . 50220 1 450 . 1 . 1 200 200 ILE CB C 13 37.602 0.027 . 1 . . 1209 . . 600 ILE CB . 50220 1 451 . 1 . 1 200 200 ILE CG1 C 13 27.153 0.108 . 1 . . 1208 . . 600 ILE CG1 . 50220 1 452 . 1 . 1 200 200 ILE CG2 C 13 17.323 0.024 . 1 . . 1225 . . 600 ILE CG2 . 50220 1 453 . 1 . 1 200 200 ILE CD1 C 13 12.825 0.102 . 1 . . 164 . . 600 ILE CD1 . 50220 1 454 . 1 . 1 201 201 LEU HD11 H 1 0.605 0.004 . 2 . . 213 . . 601 LEU HD11 . 50220 1 455 . 1 . 1 201 201 LEU HD12 H 1 0.605 0.004 . 2 . . 213 . . 601 LEU HD12 . 50220 1 456 . 1 . 1 201 201 LEU HD13 H 1 0.605 0.004 . 2 . . 213 . . 601 LEU HD13 . 50220 1 457 . 1 . 1 201 201 LEU HD21 H 1 0.555 0.038 . 2 . . 1304 . . 601 LEU HD21 . 50220 1 458 . 1 . 1 201 201 LEU HD22 H 1 0.555 0.038 . 2 . . 1304 . . 601 LEU HD22 . 50220 1 459 . 1 . 1 201 201 LEU HD23 H 1 0.555 0.038 . 2 . . 1304 . . 601 LEU HD23 . 50220 1 460 . 1 . 1 201 201 LEU CB C 13 45.135 0.048 . 1 . . 1282 . . 601 LEU CB . 50220 1 461 . 1 . 1 201 201 LEU CD1 C 13 23.768 0.025 . 2 . . 214 . . 601 LEU CD1 . 50220 1 462 . 1 . 1 201 201 LEU CD2 C 13 24.342 0.037 . 2 . . 1303 . . 601 LEU CD2 . 50220 1 463 . 1 . 1 207 207 VAL HG11 H 1 0.746 0.029 . 1 . . 203 . . 607 VAL HG11 . 50220 1 464 . 1 . 1 207 207 VAL HG12 H 1 0.746 0.029 . 1 . . 203 . . 607 VAL HG12 . 50220 1 465 . 1 . 1 207 207 VAL HG13 H 1 0.746 0.029 . 1 . . 203 . . 607 VAL HG13 . 50220 1 466 . 1 . 1 207 207 VAL CA C 13 60.209 . . 1 . . 1289 . . 607 VAL CA . 50220 1 467 . 1 . 1 207 207 VAL CB C 13 33.459 . . 1 . . 1288 . . 607 VAL CB . 50220 1 468 . 1 . 1 207 207 VAL CG1 C 13 20.167 0.15 . 1 . . 204 . . 607 VAL CG1 . 50220 1 469 . 1 . 1 209 209 ILE HG21 H 1 0.972 0.03 . 1 . . 137 . . 609 ILE HG21 . 50220 1 470 . 1 . 1 209 209 ILE HG22 H 1 0.972 0.03 . 1 . . 137 . . 609 ILE HG22 . 50220 1 471 . 1 . 1 209 209 ILE HG23 H 1 0.972 0.03 . 1 . . 137 . . 609 ILE HG23 . 50220 1 472 . 1 . 1 209 209 ILE HD11 H 1 0.487 0.024 . 1 . . 151 . . 609 ILE HD11 . 50220 1 473 . 1 . 1 209 209 ILE HD12 H 1 0.487 0.024 . 1 . . 151 . . 609 ILE HD12 . 50220 1 474 . 1 . 1 209 209 ILE HD13 H 1 0.487 0.024 . 1 . . 151 . . 609 ILE HD13 . 50220 1 475 . 1 . 1 209 209 ILE CA C 13 60.107 0.059 . 1 . . 1202 . . 609 ILE CA . 50220 1 476 . 1 . 1 209 209 ILE CB C 13 40.942 0.042 . 1 . . 1203 . . 609 ILE CB . 50220 1 477 . 1 . 1 209 209 ILE CG1 C 13 27.403 0.022 . 1 . . 1204 . . 609 ILE CG1 . 50220 1 478 . 1 . 1 209 209 ILE CG2 C 13 19.625 0.15 . 1 . . 138 . . 609 ILE CG2 . 50220 1 479 . 1 . 1 209 209 ILE CD1 C 13 14.301 0.132 . 1 . . 152 . . 609 ILE CD1 . 50220 1 480 . 1 . 1 219 219 ILE HG21 H 1 0.765 0.031 . 1 . . 77 . . 619 ILE HG21 . 50220 1 481 . 1 . 1 219 219 ILE HG22 H 1 0.765 0.031 . 1 . . 77 . . 619 ILE HG22 . 50220 1 482 . 1 . 1 219 219 ILE HG23 H 1 0.765 0.031 . 1 . . 77 . . 619 ILE HG23 . 50220 1 483 . 1 . 1 219 219 ILE HD11 H 1 0.585 0.03 . 1 . . 157 . . 619 ILE HD11 . 50220 1 484 . 1 . 1 219 219 ILE HD12 H 1 0.585 0.03 . 1 . . 157 . . 619 ILE HD12 . 50220 1 485 . 1 . 1 219 219 ILE HD13 H 1 0.585 0.03 . 1 . . 157 . . 619 ILE HD13 . 50220 1 486 . 1 . 1 219 219 ILE CA C 13 61.510 0.038 . 1 . . 1181 . . 619 ILE CA . 50220 1 487 . 1 . 1 219 219 ILE CB C 13 34.936 0.013 . 1 . . 1180 . . 619 ILE CB . 50220 1 488 . 1 . 1 219 219 ILE CG1 C 13 27.380 . . 1 . . 1179 . . 619 ILE CG1 . 50220 1 489 . 1 . 1 219 219 ILE CG2 C 13 17.430 0.118 . 1 . . 78 . . 619 ILE CG2 . 50220 1 490 . 1 . 1 219 219 ILE CD1 C 13 10.299 0.065 . 1 . . 158 . . 619 ILE CD1 . 50220 1 491 . 1 . 1 223 223 VAL HG11 H 1 0.725 0.035 . 2 . . 103 . . 623 VAL HG11 . 50220 1 492 . 1 . 1 223 223 VAL HG12 H 1 0.725 0.035 . 2 . . 103 . . 623 VAL HG12 . 50220 1 493 . 1 . 1 223 223 VAL HG13 H 1 0.725 0.035 . 2 . . 103 . . 623 VAL HG13 . 50220 1 494 . 1 . 1 223 223 VAL HG21 H 1 0.489 0.003 . 2 . . 1262 . . 623 VAL HG21 . 50220 1 495 . 1 . 1 223 223 VAL HG22 H 1 0.489 0.003 . 2 . . 1262 . . 623 VAL HG22 . 50220 1 496 . 1 . 1 223 223 VAL HG23 H 1 0.489 0.003 . 2 . . 1262 . . 623 VAL HG23 . 50220 1 497 . 1 . 1 223 223 VAL CA C 13 67.042 0.013 . 1 . . 1265 . . 623 VAL CA . 50220 1 498 . 1 . 1 223 223 VAL CB C 13 29.966 . . 1 . . 1264 . . 623 VAL CB . 50220 1 499 . 1 . 1 223 223 VAL CG1 C 13 21.959 0.096 . 2 . . 104 . . 623 VAL CG1 . 50220 1 500 . 1 . 1 223 223 VAL CG2 C 13 20.811 0.027 . 2 . . 1263 . . 623 VAL CG2 . 50220 1 501 . 1 . 1 224 224 THR HG21 H 1 1.235 0.0 . 1 . . 45 . . 624 THR HG21 . 50220 1 502 . 1 . 1 224 224 THR HG22 H 1 1.235 0.0 . 1 . . 45 . . 624 THR HG22 . 50220 1 503 . 1 . 1 224 224 THR HG23 H 1 1.235 0.0 . 1 . . 45 . . 624 THR HG23 . 50220 1 504 . 1 . 1 224 224 THR CA C 13 65.591 . . 1 . . 1353 . . 624 THR CA . 50220 1 505 . 1 . 1 224 224 THR CB C 13 67.871 . . 1 . . 1354 . . 624 THR CB . 50220 1 506 . 1 . 1 224 224 THR CG2 C 13 21.004 0.023 . 1 . . 46 . . 624 THR CG2 . 50220 1 507 . 1 . 1 230 230 VAL HG11 H 1 0.345 0.032 . 1 . . 181 . . 630 VAL HG11 . 50220 1 508 . 1 . 1 230 230 VAL HG12 H 1 0.345 0.032 . 1 . . 181 . . 630 VAL HG12 . 50220 1 509 . 1 . 1 230 230 VAL HG13 H 1 0.345 0.032 . 1 . . 181 . . 630 VAL HG13 . 50220 1 510 . 1 . 1 230 230 VAL CA C 13 62.177 . . 1 . . 1326 . . 630 VAL CA . 50220 1 511 . 1 . 1 230 230 VAL CB C 13 31.708 . . 1 . . 1327 . . 630 VAL CB . 50220 1 512 . 1 . 1 230 230 VAL CG1 C 13 20.406 0.114 . 1 . . 182 . . 630 VAL CG1 . 50220 1 513 . 1 . 1 239 239 ALA H H 1 7.957 . . 1 . . 1684 . . 639 ALA H . 50220 1 514 . 1 . 1 239 239 ALA HB1 H 1 1.318 0.033 . 1 . . 24 . . 639 ALA HB1 . 50220 1 515 . 1 . 1 239 239 ALA HB2 H 1 1.318 0.033 . 1 . . 24 . . 639 ALA HB2 . 50220 1 516 . 1 . 1 239 239 ALA HB3 H 1 1.318 0.033 . 1 . . 24 . . 639 ALA HB3 . 50220 1 517 . 1 . 1 239 239 ALA CA C 13 50.282 . . 1 . . 1237 . . 639 ALA CA . 50220 1 518 . 1 . 1 239 239 ALA CB C 13 20.828 0.033 . 1 . . 23 . . 639 ALA CB . 50220 1 519 . 1 . 1 241 241 VAL HG11 H 1 0.717 0.032 . 1 . . 209 . . 641 VAL HG11 . 50220 1 520 . 1 . 1 241 241 VAL HG12 H 1 0.717 0.032 . 1 . . 209 . . 641 VAL HG12 . 50220 1 521 . 1 . 1 241 241 VAL HG13 H 1 0.717 0.032 . 1 . . 209 . . 641 VAL HG13 . 50220 1 522 . 1 . 1 241 241 VAL CA C 13 60.001 . . 1 . . 1292 . . 641 VAL CA . 50220 1 523 . 1 . 1 241 241 VAL CB C 13 32.461 . . 1 . . 1293 . . 641 VAL CB . 50220 1 524 . 1 . 1 241 241 VAL CG1 C 13 20.551 0.111 . 1 . . 210 . . 641 VAL CG1 . 50220 1 525 . 1 . 1 244 244 ALA H H 1 9.303 . . 1 . . 1675 . . 644 ALA H . 50220 1 526 . 1 . 1 244 244 ALA HB1 H 1 0.978 0.035 . 1 . . 26 . . 644 ALA HB1 . 50220 1 527 . 1 . 1 244 244 ALA HB2 H 1 0.978 0.035 . 1 . . 26 . . 644 ALA HB2 . 50220 1 528 . 1 . 1 244 244 ALA HB3 H 1 0.978 0.035 . 1 . . 26 . . 644 ALA HB3 . 50220 1 529 . 1 . 1 244 244 ALA CA C 13 49.518 . . 1 . . 1232 . . 644 ALA CA . 50220 1 530 . 1 . 1 244 244 ALA CB C 13 22.653 0.015 . 1 . . 25 . . 644 ALA CB . 50220 1 531 . 1 . 1 246 246 VAL HG11 H 1 0.529 0.037 . 1 . . 135 . . 646 VAL HG11 . 50220 1 532 . 1 . 1 246 246 VAL HG12 H 1 0.529 0.037 . 1 . . 135 . . 646 VAL HG12 . 50220 1 533 . 1 . 1 246 246 VAL HG13 H 1 0.529 0.037 . 1 . . 135 . . 646 VAL HG13 . 50220 1 534 . 1 . 1 246 246 VAL CA C 13 58.035 . . 1 . . 1256 . . 646 VAL CA . 50220 1 535 . 1 . 1 246 246 VAL CB C 13 36.571 . . 1 . . 1257 . . 646 VAL CB . 50220 1 536 . 1 . 1 246 246 VAL CG1 C 13 20.557 0.144 . 1 . . 136 . . 646 VAL CG1 . 50220 1 537 . 1 . 1 255 255 ALA H H 1 8.755 . . 1 . . 1698 . . 655 ALA H . 50220 1 538 . 1 . 1 255 255 ALA HB1 H 1 1.596 0.035 . 1 . . 7 . . 655 ALA HB1 . 50220 1 539 . 1 . 1 255 255 ALA HB2 H 1 1.596 0.035 . 1 . . 7 . . 655 ALA HB2 . 50220 1 540 . 1 . 1 255 255 ALA HB3 H 1 1.596 0.035 . 1 . . 7 . . 655 ALA HB3 . 50220 1 541 . 1 . 1 255 255 ALA CA C 13 55.076 . . 1 . . 1243 . . 655 ALA CA . 50220 1 542 . 1 . 1 255 255 ALA CB C 13 17.463 0.055 . 1 . . 8 . . 655 ALA CB . 50220 1 543 . 1 . 1 256 256 THR HG21 H 1 1.108 0.001 . 1 . . 51 . . 656 THR HG21 . 50220 1 544 . 1 . 1 256 256 THR HG22 H 1 1.108 0.001 . 1 . . 51 . . 656 THR HG22 . 50220 1 545 . 1 . 1 256 256 THR HG23 H 1 1.108 0.001 . 1 . . 51 . . 656 THR HG23 . 50220 1 546 . 1 . 1 256 256 THR CA C 13 65.262 . . 1 . . 1295 . . 656 THR CA . 50220 1 547 . 1 . 1 256 256 THR CB C 13 67.810 . . 1 . . 1296 . . 656 THR CB . 50220 1 548 . 1 . 1 256 256 THR CG2 C 13 20.943 0.025 . 1 . . 52 . . 656 THR CG2 . 50220 1 549 . 1 . 1 258 258 LEU HD11 H 1 0.505 0.001 . 1 . . 1306 . . 658 LEU HD11 . 50220 1 550 . 1 . 1 258 258 LEU HD12 H 1 0.505 0.001 . 1 . . 1306 . . 658 LEU HD12 . 50220 1 551 . 1 . 1 258 258 LEU HD13 H 1 0.505 0.001 . 1 . . 1306 . . 658 LEU HD13 . 50220 1 552 . 1 . 1 258 258 LEU CA C 13 56.727 . . 1 . . 1307 . . 658 LEU CA . 50220 1 553 . 1 . 1 258 258 LEU CB C 13 39.823 . . 1 . . 1308 . . 658 LEU CB . 50220 1 554 . 1 . 1 258 258 LEU CG C 13 25.529 . . 1 . . 1309 . . 658 LEU CG . 50220 1 555 . 1 . 1 258 258 LEU CD1 C 13 23.108 0.038 . 1 . . 1305 . . 658 LEU CD1 . 50220 1 556 . 1 . 1 262 262 THR HG21 H 1 0.794 0.0 . 1 . . 61 . . 662 THR HG21 . 50220 1 557 . 1 . 1 262 262 THR HG22 H 1 0.794 0.0 . 1 . . 61 . . 662 THR HG22 . 50220 1 558 . 1 . 1 262 262 THR HG23 H 1 0.794 0.0 . 1 . . 61 . . 662 THR HG23 . 50220 1 559 . 1 . 1 262 262 THR CA C 13 69.256 . . 1 . . 1339 . . 662 THR CA . 50220 1 560 . 1 . 1 262 262 THR CG2 C 13 21.133 0.042 . 1 . . 62 . . 662 THR CG2 . 50220 1 561 . 1 . 1 267 267 THR HG21 H 1 1.062 0.0 . 1 . . 55 . . 667 THR HG21 . 50220 1 562 . 1 . 1 267 267 THR HG22 H 1 1.062 0.0 . 1 . . 55 . . 667 THR HG22 . 50220 1 563 . 1 . 1 267 267 THR HG23 H 1 1.062 0.0 . 1 . . 55 . . 667 THR HG23 . 50220 1 564 . 1 . 1 267 267 THR CA C 13 60.015 . . 1 . . 1352 . . 667 THR CA . 50220 1 565 . 1 . 1 267 267 THR CG2 C 13 20.421 0.016 . 1 . . 56 . . 667 THR CG2 . 50220 1 566 . 1 . 1 269 269 THR HG21 H 1 1.010 0.001 . 1 . . 59 . . 669 THR HG21 . 50220 1 567 . 1 . 1 269 269 THR HG22 H 1 1.010 0.001 . 1 . . 59 . . 669 THR HG22 . 50220 1 568 . 1 . 1 269 269 THR HG23 H 1 1.010 0.001 . 1 . . 59 . . 669 THR HG23 . 50220 1 569 . 1 . 1 269 269 THR CA C 13 59.788 . . 1 . . 1351 . . 669 THR CA . 50220 1 570 . 1 . 1 269 269 THR CG2 C 13 20.497 0.012 . 1 . . 60 . . 669 THR CG2 . 50220 1 571 . 1 . 1 276 276 ALA H H 1 8.971 . . 1 . . 1676 . . 676 ALA H . 50220 1 572 . 1 . 1 276 276 ALA HB1 H 1 1.518 0.03 . 1 . . 32 . . 676 ALA HB1 . 50220 1 573 . 1 . 1 276 276 ALA HB2 H 1 1.518 0.03 . 1 . . 32 . . 676 ALA HB2 . 50220 1 574 . 1 . 1 276 276 ALA HB3 H 1 1.518 0.03 . 1 . . 32 . . 676 ALA HB3 . 50220 1 575 . 1 . 1 276 276 ALA CA C 13 49.853 . . 1 . . 1229 . . 676 ALA CA . 50220 1 576 . 1 . 1 276 276 ALA CB C 13 23.395 0.028 . 1 . . 31 . . 676 ALA CB . 50220 1 577 . 1 . 1 278 278 VAL HG11 H 1 0.902 0.033 . 2 . . 101 . . 678 VAL HG11 . 50220 1 578 . 1 . 1 278 278 VAL HG12 H 1 0.902 0.033 . 2 . . 101 . . 678 VAL HG12 . 50220 1 579 . 1 . 1 278 278 VAL HG13 H 1 0.902 0.033 . 2 . . 101 . . 678 VAL HG13 . 50220 1 580 . 1 . 1 278 278 VAL HG21 H 1 0.941 0.001 . 2 . . 1366 . . 678 VAL HG21 . 50220 1 581 . 1 . 1 278 278 VAL HG22 H 1 0.941 0.001 . 2 . . 1366 . . 678 VAL HG22 . 50220 1 582 . 1 . 1 278 278 VAL HG23 H 1 0.941 0.001 . 2 . . 1366 . . 678 VAL HG23 . 50220 1 583 . 1 . 1 278 278 VAL CA C 13 59.558 0.06 . 1 . . 1356 . . 678 VAL CA . 50220 1 584 . 1 . 1 278 278 VAL CB C 13 31.481 0.043 . 1 . . 1355 . . 678 VAL CB . 50220 1 585 . 1 . 1 278 278 VAL CG1 C 13 21.515 0.129 . 2 . . 102 . . 678 VAL CG1 . 50220 1 586 . 1 . 1 278 278 VAL CG2 C 13 20.937 0.018 . 2 . . 1367 . . 678 VAL CG2 . 50220 1 587 . 1 . 1 282 282 ILE HG21 H 1 0.839 0.031 . 1 . . 223 . . 682 ILE HG21 . 50220 1 588 . 1 . 1 282 282 ILE HG22 H 1 0.839 0.031 . 1 . . 223 . . 682 ILE HG22 . 50220 1 589 . 1 . 1 282 282 ILE HG23 H 1 0.839 0.031 . 1 . . 223 . . 682 ILE HG23 . 50220 1 590 . 1 . 1 282 282 ILE HD11 H 1 0.782 0.034 . 1 . . 125 . . 682 ILE HD11 . 50220 1 591 . 1 . 1 282 282 ILE HD12 H 1 0.782 0.034 . 1 . . 125 . . 682 ILE HD12 . 50220 1 592 . 1 . 1 282 282 ILE HD13 H 1 0.782 0.034 . 1 . . 125 . . 682 ILE HD13 . 50220 1 593 . 1 . 1 282 282 ILE CA C 13 62.800 0.004 . 1 . . 1200 . . 682 ILE CA . 50220 1 594 . 1 . 1 282 282 ILE CB C 13 36.914 0.059 . 1 . . 1199 . . 682 ILE CB . 50220 1 595 . 1 . 1 282 282 ILE CG1 C 13 27.210 0.01 . 1 . . 1201 . . 682 ILE CG1 . 50220 1 596 . 1 . 1 282 282 ILE CG2 C 13 16.070 0.112 . 1 . . 224 . . 682 ILE CG2 . 50220 1 597 . 1 . 1 282 282 ILE CD1 C 13 11.119 0.109 . 1 . . 126 . . 682 ILE CD1 . 50220 1 598 . 1 . 1 283 283 ALA H H 1 8.270 . . 1 . . 1696 . . 683 ALA H . 50220 1 599 . 1 . 1 283 283 ALA HB1 H 1 1.381 0.032 . 1 . . 1695 . . 683 ALA HB1 . 50220 1 600 . 1 . 1 283 283 ALA HB2 H 1 1.381 0.032 . 1 . . 1695 . . 683 ALA HB2 . 50220 1 601 . 1 . 1 283 283 ALA HB3 H 1 1.381 0.032 . 1 . . 1695 . . 683 ALA HB3 . 50220 1 602 . 1 . 1 283 283 ALA CA C 13 54.819 . . 1 . . 1697 . . 683 ALA CA . 50220 1 603 . 1 . 1 283 283 ALA CB C 13 17.536 0.039 . 1 . . 1694 . . 683 ALA CB . 50220 1 604 . 1 . 1 286 286 ILE HG21 H 1 0.661 0.033 . 1 . . 217 . . 686 ILE HG21 . 50220 1 605 . 1 . 1 286 286 ILE HG22 H 1 0.661 0.033 . 1 . . 217 . . 686 ILE HG22 . 50220 1 606 . 1 . 1 286 286 ILE HG23 H 1 0.661 0.033 . 1 . . 217 . . 686 ILE HG23 . 50220 1 607 . 1 . 1 286 286 ILE HD11 H 1 0.216 0.026 . 1 . . 149 . . 686 ILE HD11 . 50220 1 608 . 1 . 1 286 286 ILE HD12 H 1 0.216 0.026 . 1 . . 149 . . 686 ILE HD12 . 50220 1 609 . 1 . 1 286 286 ILE HD13 H 1 0.216 0.026 . 1 . . 149 . . 686 ILE HD13 . 50220 1 610 . 1 . 1 286 286 ILE CA C 13 64.876 0.155 . 1 . . 1186 . . 686 ILE CA . 50220 1 611 . 1 . 1 286 286 ILE CB C 13 37.575 0.003 . 1 . . 1185 . . 686 ILE CB . 50220 1 612 . 1 . 1 286 286 ILE CG1 C 13 27.329 . . 1 . . 1187 . . 686 ILE CG1 . 50220 1 613 . 1 . 1 286 286 ILE CG2 C 13 16.855 0.12 . 1 . . 218 . . 686 ILE CG2 . 50220 1 614 . 1 . 1 286 286 ILE CD1 C 13 12.992 0.103 . 1 . . 150 . . 686 ILE CD1 . 50220 1 615 . 1 . 1 287 287 ILE HG21 H 1 0.838 0.034 . 1 . . 75 . . 687 ILE HG21 . 50220 1 616 . 1 . 1 287 287 ILE HG22 H 1 0.838 0.034 . 1 . . 75 . . 687 ILE HG22 . 50220 1 617 . 1 . 1 287 287 ILE HG23 H 1 0.838 0.034 . 1 . . 75 . . 687 ILE HG23 . 50220 1 618 . 1 . 1 287 287 ILE HD11 H 1 0.739 0.026 . 1 . . 167 . . 687 ILE HD11 . 50220 1 619 . 1 . 1 287 287 ILE HD12 H 1 0.739 0.026 . 1 . . 167 . . 687 ILE HD12 . 50220 1 620 . 1 . 1 287 287 ILE HD13 H 1 0.739 0.026 . 1 . . 167 . . 687 ILE HD13 . 50220 1 621 . 1 . 1 287 287 ILE CA C 13 65.086 0.001 . 1 . . 1189 . . 687 ILE CA . 50220 1 622 . 1 . 1 287 287 ILE CB C 13 37.627 0.03 . 1 . . 1188 . . 687 ILE CB . 50220 1 623 . 1 . 1 287 287 ILE CG1 C 13 28.671 . . 1 . . 1190 . . 687 ILE CG1 . 50220 1 624 . 1 . 1 287 287 ILE CG2 C 13 16.380 0.122 . 1 . . 76 . . 687 ILE CG2 . 50220 1 625 . 1 . 1 287 287 ILE CD1 C 13 13.047 0.121 . 1 . . 168 . . 687 ILE CD1 . 50220 1 stop_ save_