data_25504 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Staphylococcus aureus FusB:EF-GC3 complex. ; _BMRB_accession_number 25504 _BMRB_flat_file_name bmr25504.str _Entry_type original _Submission_date 2015-02-25 _Accession_date 2015-02-25 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; A structural model of the complex between the fusidic acid resistance protein FusB and a truncated form of EF-G. This model was produced using NMR data to dock X-ray structures. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tomlinson Jennifer H. . 2 Thompson Gary S. . 3 Kalverda Arnout P. . 4 Zhuravleva Anastasia . . 5 O'Neill Alex . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 283 "13C chemical shifts" 246 "15N chemical shifts" 283 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-01-25 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 17503 'S. aureus FusB assigned chemical shifts in the apo state.' 25368 'S. aureus EF-GC3 assigned chemical shifts in the apo state.' stop_ _Original_release_date 2016-01-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; A target-protection mechanism of antibiotic resistance at atomic resolution: insights into FusB-type fusidic acid resistance ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26781961 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tomlinson Jennifer H. . 2 Thompson Gary S. . 3 Kalverda Arnout P. . 4 Zhuravleva Anastasia . . 5 O'Neill Alex . . stop_ _Journal_abbreviation 'Sci. Rep.' _Journal_volume 6 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 19524 _Page_last 19524 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Staphylococcus aureus FusB:EF-GC3 complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label EF-GC3 $EF-GC3 FusB $FusB 'ZINC ION' $entity_ZN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'Zinc ion coordinated by FusB C-terminal domain.' save_ ######################## # Monomeric polymers # ######################## save_EF-GC3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common EF-GC3 _Molecular_mass 32272.721 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 292 _Mol_residue_sequence ; MEFPEPVIHLSVEPKSKADQ DKMTQALVKLQEEDPTFHAH TDEETGQVIIGGMGELHLDI LVDRMKKEFNVECNVGAPMV SYRETFKSSAQVQGKFSRQS GGRGQYGDVHIEFTPNETGA GFEFENAIVGGVVPREYIPS VEAGLKDAMENGVLAGYPLI DVKAKLYDGSYHDVDSSEMA FKIAASLALKEAAKKCDPVI LEPMMKVTIEMPEEYMGDIM GDVTSRRGRVDGMEPRGNAQ VVNAYVPLSEMFGYATSLRS NTQGRGTYTMYFDHYAEVPK SIAEDIIKKNKG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 401 MET 2 402 GLU 3 403 PHE 4 404 PRO 5 405 GLU 6 406 PRO 7 407 VAL 8 408 ILE 9 409 HIS 10 410 LEU 11 411 SER 12 412 VAL 13 413 GLU 14 414 PRO 15 415 LYS 16 416 SER 17 417 LYS 18 418 ALA 19 419 ASP 20 420 GLN 21 421 ASP 22 422 LYS 23 423 MET 24 424 THR 25 425 GLN 26 426 ALA 27 427 LEU 28 428 VAL 29 429 LYS 30 430 LEU 31 431 GLN 32 432 GLU 33 433 GLU 34 434 ASP 35 435 PRO 36 436 THR 37 437 PHE 38 438 HIS 39 439 ALA 40 440 HIS 41 441 THR 42 442 ASP 43 443 GLU 44 444 GLU 45 445 THR 46 446 GLY 47 447 GLN 48 448 VAL 49 449 ILE 50 450 ILE 51 451 GLY 52 452 GLY 53 453 MET 54 454 GLY 55 455 GLU 56 456 LEU 57 457 HIS 58 458 LEU 59 459 ASP 60 460 ILE 61 461 LEU 62 462 VAL 63 463 ASP 64 464 ARG 65 465 MET 66 466 LYS 67 467 LYS 68 468 GLU 69 469 PHE 70 470 ASN 71 471 VAL 72 472 GLU 73 473 CYS 74 474 ASN 75 475 VAL 76 476 GLY 77 477 ALA 78 478 PRO 79 479 MET 80 480 VAL 81 481 SER 82 482 TYR 83 483 ARG 84 484 GLU 85 485 THR 86 486 PHE 87 487 LYS 88 488 SER 89 489 SER 90 490 ALA 91 491 GLN 92 492 VAL 93 493 GLN 94 494 GLY 95 495 LYS 96 496 PHE 97 497 SER 98 498 ARG 99 499 GLN 100 500 SER 101 501 GLY 102 502 GLY 103 503 ARG 104 504 GLY 105 505 GLN 106 506 TYR 107 507 GLY 108 508 ASP 109 509 VAL 110 510 HIS 111 511 ILE 112 512 GLU 113 513 PHE 114 514 THR 115 515 PRO 116 516 ASN 117 517 GLU 118 518 THR 119 519 GLY 120 520 ALA 121 521 GLY 122 522 PHE 123 523 GLU 124 524 PHE 125 525 GLU 126 526 ASN 127 527 ALA 128 528 ILE 129 529 VAL 130 530 GLY 131 531 GLY 132 532 VAL 133 533 VAL 134 534 PRO 135 535 ARG 136 536 GLU 137 537 TYR 138 538 ILE 139 539 PRO 140 540 SER 141 541 VAL 142 542 GLU 143 543 ALA 144 544 GLY 145 545 LEU 146 546 LYS 147 547 ASP 148 548 ALA 149 549 MET 150 550 GLU 151 551 ASN 152 552 GLY 153 553 VAL 154 554 LEU 155 555 ALA 156 556 GLY 157 557 TYR 158 558 PRO 159 559 LEU 160 560 ILE 161 561 ASP 162 562 VAL 163 563 LYS 164 564 ALA 165 565 LYS 166 566 LEU 167 567 TYR 168 568 ASP 169 569 GLY 170 570 SER 171 571 TYR 172 572 HIS 173 573 ASP 174 574 VAL 175 575 ASP 176 576 SER 177 577 SER 178 578 GLU 179 579 MET 180 580 ALA 181 581 PHE 182 582 LYS 183 583 ILE 184 584 ALA 185 585 ALA 186 586 SER 187 587 LEU 188 588 ALA 189 589 LEU 190 590 LYS 191 591 GLU 192 592 ALA 193 593 ALA 194 594 LYS 195 595 LYS 196 596 CYS 197 597 ASP 198 598 PRO 199 599 VAL 200 600 ILE 201 601 LEU 202 602 GLU 203 603 PRO 204 604 MET 205 605 MET 206 606 LYS 207 607 VAL 208 608 THR 209 609 ILE 210 610 GLU 211 611 MET 212 612 PRO 213 613 GLU 214 614 GLU 215 615 TYR 216 616 MET 217 617 GLY 218 618 ASP 219 619 ILE 220 620 MET 221 621 GLY 222 622 ASP 223 623 VAL 224 624 THR 225 625 SER 226 626 ARG 227 627 ARG 228 628 GLY 229 629 ARG 230 630 VAL 231 631 ASP 232 632 GLY 233 633 MET 234 634 GLU 235 635 PRO 236 636 ARG 237 637 GLY 238 638 ASN 239 639 ALA 240 640 GLN 241 641 VAL 242 642 VAL 243 643 ASN 244 644 ALA 245 645 TYR 246 646 VAL 247 647 PRO 248 648 LEU 249 649 SER 250 650 GLU 251 651 MET 252 652 PHE 253 653 GLY 254 654 TYR 255 655 ALA 256 656 THR 257 657 SER 258 658 LEU 259 659 ARG 260 660 SER 261 661 ASN 262 662 THR 263 663 GLN 264 664 GLY 265 665 ARG 266 666 GLY 267 667 THR 268 668 TYR 269 669 THR 270 670 MET 271 671 TYR 272 672 PHE 273 673 ASP 274 674 HIS 275 675 TYR 276 676 ALA 277 677 GLU 278 678 VAL 279 679 PRO 280 680 LYS 281 681 SER 282 682 ILE 283 683 ALA 284 684 GLU 285 685 ASP 286 686 ILE 287 687 ILE 288 688 LYS 289 689 LYS 290 690 ASN 291 691 LYS 292 692 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value NCBI P68790 EF-G . . . . . stop_ save_ save_FusB _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common FusB _Molecular_mass 25225.330 _Mol_thiol_state 'all other bound' _Details . _Residue_count 233 _Mol_residue_sequence ; MGSSHHHHHHSSGLVPNGSH MKTMIYPHQYNYIRSVILRL KNVYKTVNDKETVKVIQSET YNDINEIFGHIDDDIEESLK VLMNIRLSNKEIEAILNKFL EYVVPFELPSPQKLQKVFKK VKKIKIPQFEEYDLKVSSFV GWNELASNRKYIIYYDEKKQ LKGLYGEISNQVVKGFCTIC NKESNVSLFMKKSKTNSDGQ YVKKGDYICRDSIHCNKQLT DINQFYNFIDKLD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -19 MET 2 -18 GLY 3 -17 SER 4 -16 SER 5 -15 HIS 6 -14 HIS 7 -13 HIS 8 -12 HIS 9 -11 HIS 10 -10 HIS 11 -9 SER 12 -8 SER 13 -7 GLY 14 -6 LEU 15 -5 VAL 16 -4 PRO 17 -3 ASN 18 -2 GLY 19 -1 SER 20 0 HIS 21 1 MET 22 2 LYS 23 3 THR 24 4 MET 25 5 ILE 26 6 TYR 27 7 PRO 28 8 HIS 29 9 GLN 30 10 TYR 31 11 ASN 32 12 TYR 33 13 ILE 34 14 ARG 35 15 SER 36 16 VAL 37 17 ILE 38 18 LEU 39 19 ARG 40 20 LEU 41 21 LYS 42 22 ASN 43 23 VAL 44 24 TYR 45 25 LYS 46 26 THR 47 27 VAL 48 28 ASN 49 29 ASP 50 30 LYS 51 31 GLU 52 32 THR 53 33 VAL 54 34 LYS 55 35 VAL 56 36 ILE 57 37 GLN 58 38 SER 59 39 GLU 60 40 THR 61 41 TYR 62 42 ASN 63 43 ASP 64 44 ILE 65 45 ASN 66 46 GLU 67 47 ILE 68 48 PHE 69 49 GLY 70 50 HIS 71 51 ILE 72 52 ASP 73 53 ASP 74 54 ASP 75 55 ILE 76 56 GLU 77 57 GLU 78 58 SER 79 59 LEU 80 60 LYS 81 61 VAL 82 62 LEU 83 63 MET 84 64 ASN 85 65 ILE 86 66 ARG 87 67 LEU 88 68 SER 89 69 ASN 90 70 LYS 91 71 GLU 92 72 ILE 93 73 GLU 94 74 ALA 95 75 ILE 96 76 LEU 97 77 ASN 98 78 LYS 99 79 PHE 100 80 LEU 101 81 GLU 102 82 TYR 103 83 VAL 104 84 VAL 105 85 PRO 106 86 PHE 107 87 GLU 108 88 LEU 109 89 PRO 110 90 SER 111 91 PRO 112 92 GLN 113 93 LYS 114 94 LEU 115 95 GLN 116 96 LYS 117 97 VAL 118 98 PHE 119 99 LYS 120 100 LYS 121 101 VAL 122 102 LYS 123 103 LYS 124 104 ILE 125 105 LYS 126 106 ILE 127 107 PRO 128 108 GLN 129 109 PHE 130 110 GLU 131 111 GLU 132 112 TYR 133 113 ASP 134 114 LEU 135 115 LYS 136 116 VAL 137 117 SER 138 118 SER 139 119 PHE 140 120 VAL 141 121 GLY 142 122 TRP 143 123 ASN 144 124 GLU 145 125 LEU 146 126 ALA 147 127 SER 148 128 ASN 149 129 ARG 150 130 LYS 151 131 TYR 152 132 ILE 153 133 ILE 154 134 TYR 155 135 TYR 156 136 ASP 157 137 GLU 158 138 LYS 159 139 LYS 160 140 GLN 161 141 LEU 162 142 LYS 163 143 GLY 164 144 LEU 165 145 TYR 166 146 GLY 167 147 GLU 168 148 ILE 169 149 SER 170 150 ASN 171 151 GLN 172 152 VAL 173 153 VAL 174 154 LYS 175 155 GLY 176 156 PHE 177 157 CYS 178 158 THR 179 159 ILE 180 160 CYS 181 161 ASN 182 162 LYS 183 163 GLU 184 164 SER 185 165 ASN 186 166 VAL 187 167 SER 188 168 LEU 189 169 PHE 190 170 MET 191 171 LYS 192 172 LYS 193 173 SER 194 174 LYS 195 175 THR 196 176 ASN 197 177 SER 198 178 ASP 199 179 GLY 200 180 GLN 201 181 TYR 202 182 VAL 203 183 LYS 204 184 LYS 205 185 GLY 206 186 ASP 207 187 TYR 208 188 ILE 209 189 CYS 210 190 ARG 211 191 ASP 212 192 SER 213 193 ILE 214 194 HIS 215 195 CYS 216 196 ASN 217 197 LYS 218 198 GLN 219 199 LEU 220 200 THR 221 201 ASP 222 202 ILE 223 203 ASN 224 204 GLN 225 205 PHE 226 206 TYR 227 207 ASN 228 208 PHE 229 209 ILE 230 210 ASP 231 211 LYS 232 212 LEU 233 213 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value NCBI YP_009078429 FusB . . . . . stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_ZN (ZINC ION)" _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic _Details $EF-GC3 'Staphylococcus aureus' 1280 Bacteria . Staphylococcus aureus fusA 'Truncated form of the full length EF-G protein encoded by fusA.' $FusB 'Staphylococcus aureus' 1280 Bacteria . Staphylococcus aureus fusB . stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $EF-GC3 'recombinant technology' . Escherichia coli 'BL21 Gold' pET-29b $FusB 'recombinant technology' . Escherichia coli 'BL21 Gold' pET-28a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_C3_sample_1 _Saveframe_category sample _Sample_type solution _Details '20 mM TrisHCl, 300 mM NaCl, 5 mM DTT, pH 8.0' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $EF-GC3 0.250 mM '[U-100% 13C; U-100% 15N; partial 2H (grown in D2O with 1H glucose)]' $FusB 0.375 mM 'natural abundance' TRIS 20 mM 'natural abundance' 'sodium chloride' 300 mM 'natural abundance' DTT 5 mM 'natural abundance' stop_ save_ save_C3_sample_2 _Saveframe_category sample _Sample_type solution _Details '20 mM TrisHCl, 300 mM NaCl, 5 mM DTT, pH 8.0' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $EF-GC3 0.250 mM '[U-100% 13C; U-100% 15N; partial 2H (grown in D2O with 1H glucose)]' $FusB 0.375 mM 'natural abundance' TRIS 20 mM 'natural abundance' 'sodium chloride' 300 mM 'natural abundance' DTT 5 mM 'natural abundance' 'Pf1 phage' 6 mg/mL 'natural abundance' stop_ save_ save_C3_PRE_sample_1 _Saveframe_category sample _Sample_type solution _Details 'FusB R19C mutant tagged with MTSL; 20 mM TrisHCl, 300 mM NaCl, pH 8.0' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $EF-GC3 0.250 mM '[U-100% 13C; U-100% 15N; partial 2H (grown in D2O with 1H glucose)]' $FusB 0.375 mM 'natural abundance' TRIS 20 mM 'natural abundance' 'sodium chloride' 300 mM 'natural abundance' DTT 5 mM 'natural abundance' stop_ save_ save_C3_PRE_sample_2 _Saveframe_category sample _Sample_type solution _Details 'FusB T26C mutant tagged with MTSL; 20 mM TrisHCl, 300 mM NaCl, pH 8.0' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $EF-GC3 0.250 mM '[U-100% 13C; U-100% 15N; partial 2H (grown in D2O with 1H glucose)]' $FusB 0.375 mM 'natural abundance' TRIS 20 mM 'natural abundance' 'sodium chloride' 300 mM 'natural abundance' DTT 5 mM 'natural abundance' stop_ save_ save_C3_PRE_sample_3 _Saveframe_category sample _Sample_type solution _Details 'FusB N150C mutant tagged with MTSL; 20 mM TrisHCl, 300 mM NaCl, pH 8.0' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $EF-GC3 0.250 mM '[U-100% 13C; U-100% 15N; partial 2H (grown in D2O with 1H glucose)]' $FusB 0.375 mM 'natural abundance' TRIS 20 mM 'natural abundance' 'sodium chloride' 300 mM 'natural abundance' DTT 5 mM 'natural abundance' stop_ save_ save_c3_unlabelled_lys _Saveframe_category sample _Sample_type solution _Details '20 mM TrisHCl, 300 mM NaCl, 5 mM DTT, pH 8.0' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $EF-GC3 0.30 mM '[U-100% 15N, partial 2H (grown in D2O with 1H carbon source), 100 % natural abundance lysine]' $FusB 0.45 mM 'natural abundance' TRIS 20 mM 'natural abundance' 'sodium chloride' 300 mM 'natural abundance' DTT 5 mM 'natural abundance' stop_ save_ save_c3_unlabelled_val _Saveframe_category sample _Sample_type solution _Details '20 mM TrisHCl, 300 mM NaCl, 5 mM DTT, pH 8.0' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $EF-GC3 0.30 mM '[U-100% 15N, partial 2H (grown in D2O with 1H carbon source), 100 % natural abundance valine]' $FusB 0.45 mM 'natural abundance' TRIS 20 mM 'natural abundance' 'sodium chloride' 300 mM 'natural abundance' DTT 5 mM 'natural abundance' stop_ save_ save_c3_unlabelled_phe _Saveframe_category sample _Sample_type solution _Details '20 mM TrisHCl, 300 mM NaCl, 5 mM DTT, pH 8.0' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $EF-GC3 0.30 mM '[U-100% 15N, partial 2H (grown in D2O with 1H carbon source), 100 % natural abundance phenylalanine]' $FusB 0.45 mM 'natural abundance' TRIS 20 mM 'natural abundance' 'sodium chloride' 300 mM 'natural abundance' DTT 5 mM 'natural abundance' stop_ save_ save_c3_unlabelled_ala _Saveframe_category sample _Sample_type solution _Details '20 mM TrisHCl, 300 mM NaCl, 5 mM DTT, pH 8.0' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $EF-GC3 0.30 mM '[U-100% 15N, partial 2H (grown in D2O with 1H carbon source), 100 % natural abundance alanine]' $FusB 0.45 mM 'natural abundance' TRIS 20 mM 'natural abundance' 'sodium chloride' 300 mM 'natural abundance' DTT 5 mM 'natural abundance' stop_ save_ save_c3_unlabelled_asn _Saveframe_category sample _Sample_type solution _Details '20 mM TrisHCl, 300 mM NaCl, 5 mM DTT, pH 8.0' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $EF-GC3 0.30 mM '[U-100% 15N, partial 2H (grown in D2O with 1H carbon source), 100 % natural abundance asparagine]' $FusB 0.45 mM 'natural abundance' TRIS 20 mM 'natural abundance' 'sodium chloride' 300 mM 'natural abundance' DTT 5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Saveframe_category software _Name CcpNmr_Analysis _Version 2.1 loop_ _Vendor _Address _Electronic_address CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . http://spin.niddk.nih.gov/bax/NMRPipe/ stop_ loop_ _Task 'chemical shift assignment' processing stop_ _Details 'The CCPN NMR assignment and data analysis application' save_ save_NMRView _Saveframe_category software _Name NMRView _Version 7.9 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . http://www.onemoonscientific.com/nmrviewj stop_ loop_ _Task 'data analysis' processing stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version 2.33.0 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . http://nmr.cit.nih.gov/xplor-nih stop_ loop_ _Task 'refinement of crystal structure to NMR parameters' 'structure solution' stop_ _Details . save_ save_HADDOCK _Saveframe_category software _Name HADDOCK _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Alexandre Bonvin' ; Bijvoet Center for Biomolecular Research Padualaan 8, 3584 CH Utrecht, the Netherlands ; http://www.nmr.chem.uu.nl/haddock stop_ loop_ _Task 'docking based on NMR restraints' 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_750 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 748 _Details . save_ save_600 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 _Details . save_ save_900 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 900 _Details . save_ save_low_salt _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityInova _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC/HMQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC/HMQC' _Sample_label $C3_sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $C3_sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $C3_sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $C3_sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $C3_sample_1 save_ save_2D_1H-15N_HSQC/HMQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC/HMQC' _Sample_label $c3_unlabelled_lys save_ save_2D_1H-15N_HSQC/HMQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC/HMQC' _Sample_label $c3_unlabelled_val save_ save_2D_1H-15N_HSQC/HMQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC/HMQC' _Sample_label $c3_unlabelled_asn save_ save_2D_1H-15N_HSQC/HMQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC/HMQC' _Sample_label $c3_unlabelled_phe save_ save_2D_1H-15N_HSQC/HMQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC/HMQC' _Sample_label $c3_unlabelled_ala save_ save_2D_1H-15N_HSQC/HMQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC/HMQC' _Sample_label . save_ save_2D_1H-15N_HSQC/HMQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC/HMQC' _Sample_label . save_ save_2D_1H-15N_HSQC/HMQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC/HMQC' _Sample_label $c3_unlabelled_phe save_ save_2D_1H-15N_HSQC/HMQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC/HMQC' _Sample_label $c3_unlabelled_val save_ save_2D_1H-15N_HSQC/HMQC_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC/HMQC' _Sample_label . save_ save_2D_1H-15N_HSQC/HMQC_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC/HMQC' _Sample_label . save_ save_2D_1H-15N_HSQC_(ARTSY)_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC (ARTSY)' _Sample_label . save_ save_2D_1H-15N_HSQC_(ARTSY)_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC (ARTSY)' _Sample_label . save_ save_2D_1H-15N_HSQC_19 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $C3_PRE_sample_1 save_ save_2D_1H-15N_HSQC_20 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $C3_PRE_sample_2 save_ save_2D_1H-15N_HSQC_21 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $C3_PRE_sample_3 save_ save_2D_1H-15N_HSQC_22 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label . save_ save_2D_1H-15N_HSQC_23 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label . save_ save_2D_1H-15N_HSQC_1H_R1_relaxation_series_(saturation_recovery)_24 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC 1H R1 relaxation series (saturation recovery)' _Sample_label . save_ ####################### # Sample conditions # ####################### save_standard_conditions _Saveframe_category sample_conditions _Details '20 mM TrisHCl, 300 mM NaCl, 5 mM DTT, pH 8.0' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.300 0.002 M pH 8.000 0.01 pH pressure 1.000 . atm temperature 273 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.0 internal indirect . . . 0.101329118 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0.0 internal indirect . . . 0.251449530 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_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC/HMQC' '3D HNCO' stop_ loop_ _Sample_label $C3_sample_1 stop_ _Sample_conditions_label $standard_conditions _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name EF-GC3 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 404 4 PRO C C 177.252 0.1 1 2 405 5 GLU H H 8.666 0.01 1 3 405 5 GLU N N 123.436 0.02 1 4 421 21 ASP C C 178.878 0.1 1 5 422 22 LYS H H 7.898 0.01 1 6 422 22 LYS N N 120.759 0.02 1 7 425 25 GLN C C 178.190 0.1 1 8 426 26 ALA H H 7.904 0.01 1 9 426 26 ALA N N 123.264 0.02 1 10 436 36 THR H H 7.324 0.01 1 11 436 36 THR N N 115.420 0.02 1 12 444 44 GLU H H 8.372 0.01 1 13 444 44 GLU N N 118.298 0.02 1 14 446 46 GLY H H 8.255 0.01 1 15 446 46 GLY N N 112.434 0.02 1 16 447 47 GLN H H 7.386 0.01 1 17 447 47 GLN N N 118.470 0.02 1 18 448 48 VAL H H 8.600 0.01 1 19 448 48 VAL N N 125.025 0.02 1 20 454 54 GLY C C 174.297 0.1 1 21 454 54 GLY CA C 45.086 0.1 1 22 455 55 GLU H H 8.060 0.01 1 23 455 55 GLU C C 176.563 0.1 1 24 455 55 GLU CA C 55.968 0.1 1 25 455 55 GLU N N 120.652 0.02 1 26 456 56 LEU H H 8.006 0.01 1 27 456 56 LEU C C 177.323 0.1 1 28 456 56 LEU CA C 54.717 0.1 1 29 456 56 LEU N N 122.569 0.02 1 30 457 57 HIS H H 8.165 0.01 1 31 457 57 HIS N N 121.488 0.02 1 32 458 58 LEU C C 174.217 0.1 1 33 458 58 LEU CA C 55.478 0.1 1 34 459 59 ASP H H 7.736 0.01 1 35 459 59 ASP CA C 57.134 0.1 1 36 459 59 ASP N N 126.539 0.02 1 37 484 84 GLU C C 175.435 0.1 1 38 485 85 THR H H 8.372 0.01 1 39 485 85 THR N N 112.338 0.02 1 40 486 86 PHE C C 175.785 0.1 1 41 487 87 LYS H H 7.923 0.01 1 42 487 87 LYS C C 176.885 0.1 1 43 487 87 LYS CA C 55.898 0.1 1 44 487 87 LYS N N 117.037 0.02 1 45 488 88 SER H H 8.285 0.01 1 46 488 88 SER C C 171.120 0.1 1 47 488 88 SER CA C 56.415 0.1 1 48 488 88 SER N N 118.266 0.02 1 49 489 89 SER H H 8.099 0.01 1 50 489 89 SER C C 174.835 0.1 1 51 489 89 SER CA C 56.016 0.1 1 52 489 89 SER N N 114.301 0.02 1 53 490 90 ALA H H 8.674 0.01 1 54 490 90 ALA C C 175.477 0.1 1 55 490 90 ALA CA C 52.369 0.1 1 56 490 90 ALA N N 122.802 0.02 1 57 491 91 GLN H H 8.363 0.01 1 58 491 91 GLN C C 175.555 0.1 1 59 491 91 GLN CA C 54.853 0.1 1 60 491 91 GLN N N 120.088 0.02 1 61 492 92 VAL H H 8.947 0.01 1 62 492 92 VAL C C 172.756 0.1 1 63 492 92 VAL CA C 58.630 0.1 1 64 492 92 VAL N N 116.868 0.02 1 65 493 93 GLN H H 8.249 0.01 1 66 493 93 GLN C C 175.522 0.1 1 67 493 93 GLN CA C 52.541 0.1 1 68 493 93 GLN N N 122.859 0.02 1 69 494 94 GLY H H 8.994 0.01 1 70 494 94 GLY C C 170.411 0.1 1 71 494 94 GLY CA C 44.251 0.1 1 72 494 94 GLY N N 114.157 0.02 1 73 495 95 LYS H H 8.396 0.01 1 74 495 95 LYS C C 173.206 0.1 1 75 495 95 LYS CA C 54.225 0.1 1 76 495 95 LYS N N 126.500 0.02 1 77 496 96 PHE H H 8.760 0.01 1 78 496 96 PHE CA C 54.708 0.1 1 79 496 96 PHE N N 128.927 0.02 1 80 497 97 SER H H 7.911 0.01 1 81 497 97 SER C C 173.010 0.1 1 82 497 97 SER CA C 54.847 0.1 1 83 497 97 SER N N 120.489 0.02 1 84 498 98 ARG H H 7.785 0.01 1 85 498 98 ARG CA C 54.463 0.1 1 86 498 98 ARG N N 125.119 0.02 1 87 502 102 GLY C C 173.301 0.1 1 88 502 102 GLY CA C 44.575 0.1 1 89 503 103 ARG H H 7.567 0.01 1 90 503 103 ARG C C 174.981 0.1 1 91 503 103 ARG CA C 54.135 0.1 1 92 503 103 ARG N N 119.489 0.02 1 93 504 104 GLY H H 8.408 0.01 1 94 504 104 GLY C C 172.755 0.1 1 95 504 104 GLY CA C 44.434 0.1 1 96 504 104 GLY N N 111.499 0.02 1 97 505 105 GLN H H 8.015 0.01 1 98 505 105 GLN C C 175.870 0.1 1 99 505 105 GLN CA C 54.142 0.1 1 100 505 105 GLN N N 118.331 0.02 1 101 506 106 TYR H H 7.089 0.01 1 102 506 106 TYR C C 174.811 0.1 1 103 506 106 TYR CA C 57.020 0.1 1 104 506 106 TYR N N 122.312 0.02 1 105 507 107 GLY H H 8.526 0.01 1 106 507 107 GLY C C 181.502 0.1 1 107 507 107 GLY CA C 43.688 0.1 1 108 507 107 GLY N N 119.237 0.02 1 109 508 108 ASP H H 6.158 0.01 1 110 508 108 ASP C C 174.216 0.1 1 111 508 108 ASP N N 124.487 0.02 1 112 509 109 VAL H H 8.722 0.01 1 113 509 109 VAL C C 172.805 0.1 1 114 509 109 VAL N N 116.476 0.02 1 115 510 110 HIS H H 8.096 0.01 1 116 510 110 HIS C C 174.409 0.1 1 117 510 110 HIS CA C 54.697 0.1 1 118 510 110 HIS N N 122.429 0.02 1 119 511 111 ILE H H 8.950 0.01 1 120 511 111 ILE CA C 57.876 0.1 1 121 511 111 ILE N N 122.012 0.02 1 122 512 112 GLU H H 9.301 0.01 1 123 512 112 GLU N N 128.118 0.02 1 124 513 113 PHE H H 9.256 0.01 1 125 513 113 PHE C C 175.150 0.1 1 126 513 113 PHE CA C 56.696 0.1 1 127 513 113 PHE N N 129.737 0.02 1 128 514 114 THR H H 9.176 0.01 1 129 514 114 THR CA C 58.431 0.1 1 130 514 114 THR N N 116.932 0.02 1 131 515 115 PRO C C 176.544 0.1 1 132 516 116 ASN H H 8.346 0.01 1 133 516 116 ASN C C 175.583 0.1 1 134 516 116 ASN N N 122.837 0.02 1 135 517 117 GLU H H 7.723 0.01 1 136 517 117 GLU C C 175.641 0.1 1 137 517 117 GLU CA C 55.874 0.1 1 138 517 117 GLU N N 121.107 0.02 1 139 518 118 THR H H 8.308 0.01 1 140 518 118 THR C C 176.767 0.1 1 141 518 118 THR CA C 63.896 0.1 1 142 518 118 THR N N 120.197 0.02 1 143 519 119 GLY H H 9.988 0.01 1 144 519 119 GLY C C 174.936 0.1 1 145 519 119 GLY CA C 44.896 0.1 1 146 519 119 GLY N N 119.637 0.02 1 147 520 120 ALA H H 8.283 0.01 1 148 520 120 ALA C C 177.994 0.1 1 149 520 120 ALA CA C 52.713 0.1 1 150 520 120 ALA N N 124.201 0.02 1 151 521 121 GLY H H 8.753 0.01 1 152 521 121 GLY C C 174.220 0.1 1 153 521 121 GLY CA C 44.777 0.1 1 154 521 121 GLY N N 108.788 0.02 1 155 522 122 PHE H H 8.923 0.01 1 156 522 122 PHE C C 176.093 0.1 1 157 522 122 PHE CA C 53.199 0.1 1 158 522 122 PHE N N 123.389 0.02 1 159 523 123 GLU H H 7.462 0.01 1 160 523 123 GLU CA C 54.039 0.1 1 161 523 123 GLU N N 123.398 0.02 1 162 524 124 PHE H H 8.840 0.01 1 163 524 124 PHE CA C 54.904 0.1 1 164 524 124 PHE N N 125.365 0.02 1 165 526 126 ASN C C 173.747 0.1 1 166 527 127 ALA H H 8.500 0.01 1 167 527 127 ALA C C 175.997 0.1 1 168 527 127 ALA CA C 49.487 0.1 1 169 527 127 ALA N N 129.811 0.02 1 170 528 128 ILE H H 7.372 0.01 1 171 528 128 ILE C C 176.083 0.1 1 172 528 128 ILE CA C 58.970 0.1 1 173 528 128 ILE N N 120.875 0.02 1 174 529 129 VAL H H 8.719 0.01 1 175 529 129 VAL CA C 59.850 0.1 1 176 529 129 VAL N N 127.651 0.02 1 177 530 130 GLY H H 8.801 0.01 1 178 530 130 GLY CA C 45.479 0.1 1 179 530 130 GLY N N 111.731 0.02 1 180 531 131 GLY C C 175.844 0.1 1 181 532 132 VAL H H 6.643 0.01 1 182 532 132 VAL C C 176.531 0.1 1 183 532 132 VAL CA C 65.233 0.1 1 184 532 132 VAL N N 111.822 0.02 1 185 533 133 VAL H H 5.914 0.01 1 186 533 133 VAL CA C 59.661 0.1 1 187 533 133 VAL N N 113.756 0.02 1 188 534 134 PRO C C 176.721 0.1 1 189 535 135 ARG H H 8.300 0.01 1 190 535 135 ARG C C 178.635 0.1 1 191 535 135 ARG CA C 54.649 0.1 1 192 535 135 ARG N N 124.243 0.02 1 193 536 136 GLU H H 9.506 0.01 1 194 536 136 GLU C C 177.190 0.1 1 195 536 136 GLU CA C 57.794 0.1 1 196 536 136 GLU N N 117.903 0.02 1 197 537 137 TYR H H 7.722 0.01 1 198 537 137 TYR C C 176.093 0.1 1 199 537 137 TYR CA C 55.645 0.1 1 200 537 137 TYR N N 117.587 0.02 1 201 538 138 ILE H H 7.305 0.01 1 202 538 138 ILE CA C 66.133 0.1 1 203 538 138 ILE N N 122.795 0.02 1 204 541 141 VAL H H 7.707 0.01 1 205 541 141 VAL CA C 65.193 0.1 1 206 541 141 VAL N N 123.432 0.02 1 207 542 142 GLU C C 177.380 0.1 1 208 543 143 ALA H H 8.182 0.01 1 209 543 143 ALA C C 180.116 0.1 1 210 543 143 ALA CA C 54.545 0.1 1 211 543 143 ALA N N 120.136 0.02 1 212 544 144 GLY H H 8.533 0.01 1 213 544 144 GLY C C 176.560 0.1 1 214 544 144 GLY CA C 46.413 0.1 1 215 544 144 GLY N N 105.432 0.02 1 216 545 145 LEU H H 8.085 0.01 1 217 545 145 LEU C C 177.768 0.1 1 218 545 145 LEU CA C 54.871 0.1 1 219 545 145 LEU N N 122.374 0.02 1 220 546 146 LYS H H 8.452 0.01 1 221 546 146 LYS C C 179.445 0.1 1 222 546 146 LYS CA C 59.685 0.1 1 223 546 146 LYS N N 119.325 0.02 1 224 547 147 ASP H H 8.108 0.01 1 225 547 147 ASP C C 178.040 0.1 1 226 547 147 ASP CA C 56.579 0.1 1 227 547 147 ASP N N 119.412 0.02 1 228 548 148 ALA H H 7.507 0.01 1 229 548 148 ALA C C 180.925 0.1 1 230 548 148 ALA CA C 54.139 0.1 1 231 548 148 ALA N N 121.116 0.02 1 232 549 149 MET H H 8.794 0.01 1 233 549 149 MET CA C 58.731 0.1 1 234 549 149 MET N N 118.938 0.02 1 235 551 151 ASN C C 175.238 0.1 1 236 552 152 GLY H H 6.865 0.01 1 237 552 152 GLY CA C 44.933 0.1 1 238 552 152 GLY N N 105.937 0.02 1 239 555 155 ALA C C 175.338 0.1 1 240 556 156 GLY H H 7.623 0.01 1 241 556 156 GLY CA C 44.778 0.1 1 242 556 156 GLY N N 106.064 0.02 1 243 560 160 ILE C C 174.793 0.1 1 244 561 161 ASP H H 8.053 0.01 1 245 561 161 ASP C C 176.075 0.1 1 246 561 161 ASP CA C 54.797 0.1 1 247 561 161 ASP N N 118.153 0.02 1 248 562 162 VAL H H 7.180 0.01 1 249 562 162 VAL C C 172.668 0.1 1 250 562 162 VAL CA C 59.879 0.1 1 251 562 162 VAL N N 114.819 0.02 1 252 563 163 LYS H H 9.194 0.01 1 253 563 163 LYS C C 174.541 0.1 1 254 563 163 LYS N N 122.719 0.02 1 255 564 164 ALA H H 9.076 0.01 1 256 564 164 ALA C C 174.258 0.1 1 257 564 164 ALA CA C 49.286 0.1 1 258 564 164 ALA N N 124.856 0.02 1 259 565 165 LYS H H 8.663 0.01 1 260 565 165 LYS CA C 53.003 0.1 1 261 565 165 LYS N N 124.300 0.02 1 262 566 166 LEU H H 8.738 0.01 1 263 566 166 LEU CA C 54.084 0.1 1 264 566 166 LEU N N 131.995 0.02 1 265 567 167 TYR C C 172.966 0.1 1 266 568 168 ASP H H 7.558 0.01 1 267 568 168 ASP C C 173.021 0.1 1 268 568 168 ASP CA C 52.137 0.1 1 269 568 168 ASP N N 122.813 0.02 1 270 569 169 GLY H H 9.068 0.01 1 271 569 169 GLY C C 170.088 0.1 1 272 569 169 GLY CA C 45.445 0.1 1 273 569 169 GLY N N 107.297 0.02 1 274 570 170 SER H H 8.644 0.01 1 275 570 170 SER C C 171.494 0.1 1 276 570 170 SER CA C 59.260 0.1 1 277 570 170 SER N N 112.600 0.02 1 278 571 171 TYR H H 8.218 0.01 1 279 571 171 TYR CA C 55.337 0.1 1 280 571 171 TYR N N 112.976 0.02 1 281 572 172 HIS H H 9.027 0.01 1 282 572 172 HIS CA C 55.423 0.1 1 283 572 172 HIS N N 124.174 0.02 1 284 574 174 VAL H H 8.985 0.01 1 285 574 174 VAL N N 120.147 0.02 1 286 575 175 ASP H H 9.643 0.01 1 287 575 175 ASP N N 120.959 0.02 1 288 576 176 SER H H 8.320 0.01 1 289 576 176 SER C C 171.941 0.1 1 290 576 176 SER CA C 60.263 0.1 1 291 576 176 SER N N 117.701 0.02 1 292 577 177 SER H H 6.896 0.01 1 293 577 177 SER N N 112.686 0.02 1 294 578 178 GLU H H 9.424 0.01 1 295 578 178 GLU N N 121.825 0.02 1 296 579 179 MET C C 177.539 0.1 1 297 580 180 ALA H H 8.062 0.01 1 298 580 180 ALA CA C 54.173 0.1 1 299 580 180 ALA N N 120.645 0.02 1 300 581 181 PHE H H 7.586 0.01 1 301 581 181 PHE C C 177.402 0.1 1 302 581 181 PHE CA C 63.564 0.1 1 303 581 181 PHE N N 115.618 0.02 1 304 582 182 LYS H H 8.127 0.01 1 305 582 182 LYS C C 179.728 0.1 1 306 582 182 LYS CA C 60.084 0.1 1 307 582 182 LYS N N 122.361 0.02 1 308 583 183 ILE H H 7.984 0.01 1 309 583 183 ILE C C 179.208 0.1 1 310 583 183 ILE CA C 63.923 0.1 1 311 583 183 ILE N N 119.690 0.02 1 312 584 184 ALA H H 8.198 0.01 1 313 584 184 ALA C C 178.639 0.1 1 314 584 184 ALA CA C 55.414 0.1 1 315 584 184 ALA N N 123.680 0.02 1 316 585 185 ALA H H 7.760 0.01 1 317 585 185 ALA C C 178.711 0.1 1 318 585 185 ALA CA C 55.046 0.1 1 319 585 185 ALA N N 118.510 0.02 1 320 586 186 SER H H 7.432 0.01 1 321 586 186 SER C C 172.785 0.1 1 322 586 186 SER CA C 61.244 0.1 1 323 586 186 SER N N 113.653 0.02 1 324 587 187 LEU H H 8.258 0.01 1 325 587 187 LEU C C 179.931 0.1 1 326 587 187 LEU CA C 56.759 0.1 1 327 587 187 LEU N N 122.537 0.02 1 328 588 188 ALA H H 8.124 0.01 1 329 588 188 ALA C C 178.852 0.1 1 330 588 188 ALA CA C 54.160 0.1 1 331 588 188 ALA N N 123.113 0.02 1 332 589 189 LEU H H 7.564 0.01 1 333 589 189 LEU C C 178.107 0.1 1 334 589 189 LEU CA C 56.840 0.1 1 335 589 189 LEU N N 118.949 0.02 1 336 590 190 LYS H H 7.673 0.01 1 337 590 190 LYS C C 179.770 0.1 1 338 590 190 LYS CA C 59.029 0.1 1 339 590 190 LYS N N 118.742 0.02 1 340 591 191 GLU H H 7.843 0.01 1 341 591 191 GLU C C 179.777 0.1 1 342 591 191 GLU CA C 57.641 0.1 1 343 591 191 GLU N N 119.596 0.02 1 344 592 192 ALA H H 8.387 0.01 1 345 592 192 ALA C C 179.078 0.1 1 346 592 192 ALA CA C 54.094 0.1 1 347 592 192 ALA N N 124.193 0.02 1 348 593 193 ALA H H 8.065 0.01 1 349 593 193 ALA C C 177.509 0.1 1 350 593 193 ALA CA C 54.144 0.1 1 351 593 193 ALA N N 120.051 0.02 1 352 594 194 LYS H H 6.969 0.01 1 353 594 194 LYS C C 177.816 0.1 1 354 594 194 LYS CA C 56.893 0.1 1 355 594 194 LYS N N 112.716 0.02 1 356 595 195 LYS H H 7.075 0.01 1 357 595 195 LYS CA C 56.116 0.1 1 358 595 195 LYS N N 116.532 0.02 1 359 596 196 CYS C C 173.386 0.1 1 360 596 196 CYS CA C 59.638 0.1 1 361 597 197 ASP H H 8.440 0.01 1 362 597 197 ASP CA C 54.238 0.1 1 363 597 197 ASP N N 118.724 0.02 1 364 598 198 PRO C C 176.373 0.1 1 365 599 199 VAL H H 8.597 0.01 1 366 599 199 VAL C C 173.810 0.1 1 367 599 199 VAL CA C 58.340 0.1 1 368 599 199 VAL N N 114.113 0.02 1 369 600 200 ILE H H 8.700 0.01 1 370 600 200 ILE C C 174.390 0.1 1 371 600 200 ILE CA C 59.717 0.1 1 372 600 200 ILE N N 120.542 0.02 1 373 601 201 LEU H H 9.475 0.01 1 374 601 201 LEU N N 125.779 0.02 1 375 606 206 LYS H H 9.044 0.01 1 376 606 206 LYS C C 175.233 0.1 1 377 606 206 LYS CA C 55.263 0.1 1 378 606 206 LYS N N 124.454 0.02 1 379 607 207 VAL H H 9.120 0.01 1 380 607 207 VAL C C 174.164 0.1 1 381 607 207 VAL N N 131.922 0.02 1 382 608 208 THR H H 8.626 0.01 1 383 608 208 THR C C 174.171 0.1 1 384 608 208 THR CA C 60.691 0.1 1 385 608 208 THR N N 125.049 0.02 1 386 609 209 ILE H H 9.390 0.01 1 387 609 209 ILE C C 174.220 0.1 1 388 609 209 ILE CA C 60.461 0.1 1 389 609 209 ILE N N 130.755 0.02 1 390 610 210 GLU H H 8.657 0.01 1 391 610 210 GLU C C 174.759 0.1 1 392 610 210 GLU CA C 54.297 0.1 1 393 610 210 GLU N N 127.128 0.02 1 394 611 211 MET H H 8.770 0.01 1 395 611 211 MET CA C 53.144 0.1 1 396 611 211 MET N N 123.182 0.02 1 397 615 215 TYR H H 7.219 0.01 1 398 615 215 TYR C C 175.580 0.1 1 399 615 215 TYR CA C 56.412 0.1 1 400 615 215 TYR N N 118.360 0.02 1 401 616 216 MET H H 7.732 0.01 1 402 616 216 MET CA C 59.129 0.1 1 403 616 216 MET N N 120.836 0.02 1 404 617 217 GLY H H 8.752 0.01 1 405 617 217 GLY C C 177.131 0.1 1 406 617 217 GLY N N 107.799 0.02 1 407 618 218 ASP H H 7.901 0.01 1 408 618 218 ASP CA C 56.394 0.1 1 409 618 218 ASP N N 123.198 0.02 1 410 619 219 ILE C C 179.413 0.1 1 411 620 220 MET H H 8.761 0.01 1 412 620 220 MET CA C 58.927 0.1 1 413 620 220 MET N N 121.751 0.02 1 414 621 221 GLY H H 8.099 0.01 1 415 621 221 GLY C C 176.173 0.1 1 416 621 221 GLY CA C 46.452 0.1 1 417 621 221 GLY N N 107.267 0.02 1 418 622 222 ASP H H 7.645 0.01 1 419 622 222 ASP CA C 56.836 0.1 1 420 622 222 ASP N N 123.070 0.02 1 421 623 223 VAL H H 7.972 0.01 1 422 623 223 VAL CA C 67.083 0.1 1 423 623 223 VAL N N 119.961 0.02 1 424 624 224 THR H H 7.996 0.01 1 425 624 224 THR CA C 65.577 0.1 1 426 624 224 THR N N 115.196 0.02 1 427 625 225 SER C C 174.641 0.1 1 428 626 226 ARG H H 7.179 0.01 1 429 626 226 ARG C C 172.225 0.1 1 430 626 226 ARG CA C 55.135 0.1 1 431 626 226 ARG N N 123.127 0.02 1 432 627 227 ARG H H 7.375 0.01 1 433 627 227 ARG C C 175.724 0.1 1 434 627 227 ARG CA C 56.776 0.1 1 435 627 227 ARG N N 107.156 0.02 1 436 628 228 GLY H H 7.915 0.01 1 437 628 228 GLY C C 172.751 0.1 1 438 628 228 GLY CA C 44.145 0.1 1 439 628 228 GLY N N 104.133 0.02 1 440 629 229 ARG H H 8.646 0.01 1 441 629 229 ARG C C 174.541 0.1 1 442 629 229 ARG CA C 53.575 0.1 1 443 629 229 ARG N N 117.098 0.02 1 444 630 230 VAL H H 8.906 0.01 1 445 630 230 VAL C C 175.151 0.1 1 446 630 230 VAL CA C 62.468 0.1 1 447 630 230 VAL N N 124.975 0.02 1 448 631 231 ASP H H 9.252 0.01 1 449 631 231 ASP C C 175.416 0.1 1 450 631 231 ASP CA C 56.615 0.1 1 451 631 231 ASP N N 130.942 0.02 1 452 632 232 GLY H H 7.641 0.01 1 453 632 232 GLY C C 170.754 0.1 1 454 632 232 GLY CA C 44.847 0.1 1 455 632 232 GLY N N 106.278 0.02 1 456 633 233 MET H H 8.146 0.01 1 457 633 233 MET C C 174.647 0.1 1 458 633 233 MET CA C 54.028 0.1 1 459 633 233 MET N N 119.154 0.02 1 460 634 234 GLU H H 8.802 0.01 1 461 634 234 GLU CA C 52.651 0.1 1 462 634 234 GLU N N 122.781 0.02 1 463 639 239 ALA H H 8.095 0.01 1 464 639 239 ALA N N 124.242 0.02 1 465 640 240 GLN H H 8.711 0.01 1 466 640 240 GLN N N 119.929 0.02 1 467 641 241 VAL H H 8.546 0.01 1 468 641 241 VAL N N 121.388 0.02 1 469 642 242 VAL H H 9.585 0.01 1 470 642 242 VAL N N 128.578 0.02 1 471 643 243 ASN H H 8.605 0.01 1 472 643 243 ASN N N 125.049 0.02 1 473 644 244 ALA H H 9.309 0.01 1 474 644 244 ALA N N 127.158 0.02 1 475 645 245 TYR H H 8.628 0.01 1 476 645 245 TYR N N 119.358 0.02 1 477 646 246 VAL H H 8.682 0.01 1 478 646 246 VAL N N 123.163 0.02 1 479 649 249 SER C C 173.785 0.1 1 480 649 249 SER CA C 53.160 0.1 1 481 650 250 GLU H H 7.206 0.01 1 482 650 250 GLU CA C 50.303 0.1 1 483 650 250 GLU N N 119.210 0.02 1 484 660 260 SER H H 7.744 0.01 1 485 660 260 SER CA C 60.724 0.1 1 486 660 260 SER N N 114.370 0.02 1 487 661 261 ASN H H 8.524 0.01 1 488 661 261 ASN CA C 54.155 0.1 1 489 661 261 ASN N N 118.210 0.02 1 490 664 264 GLY H H 8.859 0.01 1 491 664 264 GLY N N 104.214 0.02 1 492 668 268 TYR H H 8.408 0.01 1 493 668 268 TYR C C 173.697 0.1 1 494 668 268 TYR N N 118.326 0.02 1 495 669 269 THR H H 8.552 0.01 1 496 669 269 THR CA C 59.863 0.1 1 497 669 269 THR N N 113.451 0.02 1 498 670 270 MET H H 8.231 0.01 1 499 670 270 MET CA C 53.836 0.1 1 500 670 270 MET N N 120.139 0.02 1 501 672 272 PHE H H 9.257 0.01 1 502 672 272 PHE N N 125.734 0.02 1 503 674 274 HIS H H 6.785 0.01 1 504 674 274 HIS CA C 55.551 0.1 1 505 674 274 HIS N N 111.150 0.02 1 506 675 275 TYR H H 8.741 0.01 1 507 675 275 TYR N N 119.712 0.02 1 508 676 276 ALA C C 176.181 0.1 1 509 676 276 ALA CA C 49.786 0.1 1 510 677 277 GLU H H 8.821 0.01 1 511 677 277 GLU C C 177.424 0.1 1 512 677 277 GLU CA C 56.763 0.1 1 513 677 277 GLU N N 123.123 0.02 1 514 678 278 VAL H H 8.574 0.01 1 515 678 278 VAL CA C 59.400 0.1 1 516 678 278 VAL N N 126.786 0.02 1 517 681 281 SER C C 176.620 0.1 1 518 682 282 ILE H H 6.845 0.01 1 519 682 282 ILE C C 177.725 0.1 1 520 682 282 ILE CA C 63.123 0.1 1 521 682 282 ILE N N 123.304 0.02 1 522 683 283 ALA H H 8.226 0.01 1 523 683 283 ALA C C 179.147 0.1 1 524 683 283 ALA CA C 55.365 0.1 1 525 683 283 ALA N N 123.784 0.02 1 526 684 284 GLU H H 8.129 0.01 1 527 684 284 GLU C C 178.933 0.1 1 528 684 284 GLU CA C 58.952 0.1 1 529 684 284 GLU N N 114.869 0.02 1 530 685 285 ASP H H 7.165 0.01 1 531 685 285 ASP C C 178.190 0.1 1 532 685 285 ASP CA C 56.723 0.1 1 533 685 285 ASP N N 120.126 0.02 1 534 686 286 ILE H H 7.914 0.01 1 535 686 286 ILE C C 178.491 0.1 1 536 686 286 ILE CA C 64.883 0.1 1 537 686 286 ILE N N 122.565 0.02 1 538 687 287 ILE H H 8.358 0.01 1 539 687 287 ILE C C 178.400 0.1 1 540 687 287 ILE CA C 65.156 0.1 1 541 687 287 ILE N N 120.705 0.02 1 542 688 288 LYS H H 7.821 0.01 1 543 688 288 LYS C C 179.031 0.1 1 544 688 288 LYS CA C 58.837 0.1 1 545 688 288 LYS N N 119.403 0.02 1 546 689 289 LYS H H 7.945 0.01 1 547 689 289 LYS C C 178.255 0.1 1 548 689 289 LYS CA C 58.079 0.1 1 549 689 289 LYS N N 119.732 0.02 1 550 690 290 ASN H H 7.868 0.01 1 551 690 290 ASN C C 176.073 0.1 1 552 690 290 ASN CA C 53.933 0.1 1 553 690 290 ASN N N 118.228 0.02 1 554 691 291 LYS H H 7.926 0.01 1 555 691 291 LYS C C 177.496 0.1 1 556 691 291 LYS CA C 56.540 0.1 1 557 691 291 LYS N N 120.344 0.02 1 558 692 292 GLY H H 8.021 0.01 1 559 692 292 GLY CA C 45.092 0.1 1 560 692 292 GLY N N 109.099 0.02 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC/HMQC' '3D HNCO' stop_ loop_ _Sample_label $C3_sample_1 stop_ _Sample_conditions_label $standard_conditions _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name FusB _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 -6 14 LEU H H 7.973 0.01 1 2 -6 14 LEU N N 122.040 0.02 1 3 -5 15 VAL H H 8.008 0.01 1 4 -5 15 VAL N N 122.816 0.02 1 5 2 22 LYS H H 8.296 0.01 1 6 2 22 LYS N N 123.149 0.02 1 7 3 23 THR H H 8.299 0.01 1 8 3 23 THR N N 118.955 0.02 1 9 4 24 MET H H 8.088 0.01 1 10 4 24 MET N N 122.406 0.02 1 11 5 25 ILE H H 8.442 0.01 1 12 5 25 ILE N N 114.947 0.02 1 13 6 26 TYR H H 8.603 0.01 1 14 6 26 TYR N N 119.208 0.02 1 15 8 28 HIS H H 8.304 0.01 1 16 8 28 HIS N N 112.475 0.02 1 17 9 29 GLN H H 6.705 0.01 1 18 9 29 GLN N N 119.190 0.02 1 19 11 31 ASN H H 8.510 0.01 1 20 11 31 ASN N N 118.780 0.02 1 21 12 32 TYR H H 8.350 0.01 1 22 12 32 TYR N N 123.674 0.02 1 23 19 39 ARG H H 7.704 0.01 1 24 19 39 ARG N N 121.373 0.02 1 25 20 40 LEU H H 7.771 0.01 1 26 20 40 LEU N N 122.694 0.02 1 27 21 41 LYS H H 7.863 0.01 1 28 21 41 LYS N N 117.208 0.02 1 29 22 42 ASN H H 7.570 0.01 1 30 22 42 ASN N N 117.058 0.02 1 31 23 43 VAL H H 8.402 0.01 1 32 23 43 VAL N N 125.931 0.02 1 33 25 45 LYS H H 7.673 0.01 1 34 25 45 LYS N N 116.263 0.02 1 35 26 46 THR H H 7.719 0.01 1 36 26 46 THR N N 107.056 0.02 1 37 27 47 VAL H H 8.522 0.01 1 38 27 47 VAL N N 125.263 0.02 1 39 31 51 GLU H H 8.443 0.01 1 40 31 51 GLU N N 119.816 0.02 1 41 33 53 VAL H H 7.748 0.01 1 42 33 53 VAL N N 120.661 0.02 1 43 34 54 LYS H H 7.817 0.01 1 44 34 54 LYS N N 119.114 0.02 1 45 35 55 VAL H H 7.663 0.01 1 46 35 55 VAL N N 122.002 0.02 1 47 39 59 GLU H H 8.457 0.01 1 48 39 59 GLU N N 122.387 0.02 1 49 40 60 THR H H 8.144 0.01 1 50 40 60 THR N N 116.767 0.02 1 51 42 62 ASN H H 8.485 0.01 1 52 42 62 ASN N N 118.120 0.02 1 53 44 64 ILE H H 7.917 0.01 1 54 44 64 ILE N N 118.408 0.02 1 55 45 65 ASN H H 8.200 0.01 1 56 45 65 ASN N N 118.830 0.02 1 57 46 66 GLU H H 8.272 0.01 1 58 46 66 GLU N N 118.702 0.02 1 59 47 67 ILE H H 7.556 0.01 1 60 47 67 ILE N N 120.063 0.02 1 61 48 68 PHE H H 7.605 0.01 1 62 48 68 PHE N N 115.794 0.02 1 63 49 69 GLY H H 8.209 0.01 1 64 49 69 GLY N N 110.154 0.02 1 65 52 72 ASP H H 6.986 0.01 1 66 52 72 ASP N N 124.143 0.02 1 67 53 73 ASP H H 8.300 0.01 1 68 53 73 ASP N N 118.323 0.02 1 69 54 74 ASP H H 8.143 0.01 1 70 54 74 ASP N N 120.453 0.02 1 71 55 75 ILE H H 8.499 0.01 1 72 55 75 ILE N N 123.875 0.02 1 73 57 77 GLU H H 7.960 0.01 1 74 57 77 GLU N N 118.767 0.02 1 75 59 79 LEU H H 8.478 0.01 1 76 59 79 LEU N N 121.328 0.02 1 77 60 80 LYS H H 7.872 0.01 1 78 60 80 LYS N N 119.133 0.02 1 79 61 81 VAL H H 7.483 0.01 1 80 61 81 VAL N N 121.543 0.02 1 81 62 82 LEU H H 7.721 0.01 1 82 62 82 LEU N N 116.827 0.02 1 83 63 83 MET H H 7.506 0.01 1 84 63 83 MET N N 114.502 0.02 1 85 64 84 ASN H H 7.373 0.01 1 86 64 84 ASN N N 121.073 0.02 1 87 65 85 ILE H H 7.966 0.01 1 88 65 85 ILE N N 122.915 0.02 1 89 66 86 ARG H H 7.724 0.01 1 90 66 86 ARG N N 119.952 0.02 1 91 67 87 LEU H H 7.581 0.01 1 92 67 87 LEU N N 124.685 0.02 1 93 68 88 SER H H 9.028 0.01 1 94 68 88 SER N N 124.796 0.02 1 95 71 91 GLU H H 7.692 0.01 1 96 71 91 GLU N N 121.445 0.02 1 97 73 93 GLU H H 7.970 0.01 1 98 73 93 GLU N N 119.103 0.02 1 99 74 94 ALA H H 7.558 0.01 1 100 74 94 ALA N N 121.173 0.02 1 101 76 96 LEU H H 8.706 0.01 1 102 76 96 LEU N N 119.611 0.02 1 103 77 97 ASN H H 8.164 0.01 1 104 77 97 ASN N N 118.949 0.02 1 105 78 98 LYS H H 7.888 0.01 1 106 78 98 LYS N N 122.631 0.02 1 107 79 99 PHE H H 8.867 0.01 1 108 79 99 PHE N N 117.583 0.02 1 109 80 100 LEU H H 8.019 0.01 1 110 80 100 LEU N N 120.111 0.02 1 111 82 102 TYR H H 7.839 0.01 1 112 82 102 TYR N N 116.554 0.02 1 113 83 103 VAL H H 7.178 0.01 1 114 83 103 VAL N N 120.929 0.02 1 115 84 104 VAL H H 8.449 0.01 1 116 84 104 VAL N N 131.225 0.02 1 117 86 106 PHE H H 7.815 0.01 1 118 86 106 PHE N N 122.214 0.02 1 119 87 107 GLU H H 7.757 0.01 1 120 87 107 GLU N N 130.082 0.02 1 121 88 108 LEU H H 8.808 0.01 1 122 88 108 LEU N N 131.902 0.02 1 123 90 110 SER H H 8.055 0.01 1 124 90 110 SER N N 116.089 0.02 1 125 93 113 LYS H H 7.666 0.01 1 126 93 113 LYS N N 121.522 0.02 1 127 94 114 LEU H H 8.301 0.01 1 128 94 114 LEU N N 120.350 0.02 1 129 95 115 GLN H H 7.991 0.01 1 130 95 115 GLN N N 116.978 0.02 1 131 96 116 LYS H H 7.163 0.01 1 132 96 116 LYS N N 116.393 0.02 1 133 97 117 VAL H H 7.452 0.01 1 134 97 117 VAL N N 118.539 0.02 1 135 98 118 PHE H H 7.554 0.01 1 136 98 118 PHE N N 120.081 0.02 1 137 99 119 LYS H H 7.414 0.01 1 138 99 119 LYS N N 119.893 0.02 1 139 103 123 LYS H H 8.498 0.01 1 140 103 123 LYS N N 125.245 0.02 1 141 105 125 LYS H H 8.172 0.01 1 142 105 125 LYS N N 128.011 0.02 1 143 106 126 ILE H H 8.010 0.01 1 144 106 126 ILE N N 126.512 0.02 1 145 119 139 PHE H H 8.497 0.01 1 146 119 139 PHE N N 119.067 0.02 1 147 120 140 VAL H H 8.789 0.01 1 148 120 140 VAL N N 119.450 0.02 1 149 123 143 ASN H H 8.977 0.01 1 150 123 143 ASN N N 119.127 0.02 1 151 124 144 GLU H H 9.310 0.01 1 152 124 144 GLU N N 126.497 0.02 1 153 128 148 ASN H H 7.950 0.01 1 154 128 148 ASN N N 118.453 0.02 1 155 129 149 ARG H H 7.552 0.01 1 156 129 149 ARG N N 116.763 0.02 1 157 130 150 LYS H H 8.402 0.01 1 158 130 150 LYS N N 122.832 0.02 1 159 135 155 TYR H H 9.358 0.01 1 160 135 155 TYR N N 117.760 0.02 1 161 136 156 ASP H H 8.682 0.01 1 162 136 156 ASP N N 124.031 0.02 1 163 137 157 GLU H H 9.095 0.01 1 164 137 157 GLU N N 118.668 0.02 1 165 138 158 LYS H H 7.993 0.01 1 166 138 158 LYS N N 120.601 0.02 1 167 139 159 LYS H H 8.440 0.01 1 168 139 159 LYS N N 116.086 0.02 1 169 140 160 GLN H H 8.609 0.01 1 170 140 160 GLN N N 119.735 0.02 1 171 141 161 LEU H H 8.296 0.01 1 172 141 161 LEU N N 126.204 0.02 1 173 142 162 LYS H H 8.918 0.01 1 174 142 162 LYS N N 129.461 0.02 1 175 143 163 GLY H H 7.833 0.01 1 176 143 163 GLY N N 103.406 0.02 1 177 144 164 LEU H H 9.782 0.01 1 178 144 164 LEU N N 120.750 0.02 1 179 145 165 TYR H H 8.221 0.01 1 180 145 165 TYR N N 115.348 0.02 1 181 147 167 GLU H H 7.976 0.01 1 182 147 167 GLU N N 121.251 0.02 1 183 151 171 GLN H H 8.108 0.01 1 184 151 171 GLN N N 119.393 0.02 1 185 152 172 VAL H H 8.675 0.01 1 186 152 172 VAL N N 128.127 0.02 1 187 153 173 VAL H H 9.113 0.01 1 188 153 173 VAL N N 121.603 0.02 1 189 154 174 LYS H H 8.163 0.01 1 190 154 174 LYS N N 122.893 0.02 1 191 155 175 GLY H H 8.553 0.01 1 192 155 175 GLY N N 113.649 0.02 1 193 156 176 PHE H H 8.371 0.01 1 194 156 176 PHE N N 119.575 0.02 1 195 162 182 LYS H H 7.637 0.01 1 196 162 182 LYS N N 115.932 0.02 1 197 165 185 ASN H H 7.984 0.01 1 198 165 185 ASN N N 120.767 0.02 1 199 166 186 VAL H H 9.480 0.01 1 200 166 186 VAL N N 120.917 0.02 1 201 167 187 SER H H 8.614 0.01 1 202 167 187 SER N N 113.885 0.02 1 203 168 188 LEU H H 8.629 0.01 1 204 168 188 LEU N N 125.869 0.02 1 205 169 189 PHE H H 8.334 0.01 1 206 169 189 PHE N N 131.889 0.02 1 207 171 191 LYS H H 9.071 0.01 1 208 171 191 LYS N N 125.824 0.02 1 209 172 192 LYS H H 8.407 0.01 1 210 172 192 LYS N N 123.600 0.02 1 211 181 201 TYR H H 8.093 0.01 1 212 181 201 TYR N N 120.956 0.02 1 213 182 202 VAL H H 8.410 0.01 1 214 182 202 VAL N N 124.509 0.02 1 215 183 203 LYS H H 7.992 0.01 1 216 183 203 LYS N N 123.413 0.02 1 217 184 204 LYS H H 8.240 0.01 1 218 184 204 LYS N N 123.159 0.02 1 219 186 206 ASP H H 8.280 0.01 1 220 186 206 ASP N N 117.656 0.02 1 221 190 210 ARG H H 8.012 0.01 1 222 190 210 ARG N N 124.668 0.02 1 223 191 211 ASP H H 8.818 0.01 1 224 191 211 ASP N N 120.721 0.02 1 225 192 212 SER H H 9.316 0.01 1 226 192 212 SER N N 120.840 0.02 1 227 193 213 ILE H H 8.383 0.01 1 228 193 213 ILE N N 126.754 0.02 1 229 194 214 HIS H H 6.963 0.01 1 230 194 214 HIS N N 121.214 0.02 1 231 195 215 CYS H H 7.478 0.01 1 232 195 215 CYS N N 122.063 0.02 1 233 199 219 LEU H H 7.503 0.01 1 234 199 219 LEU N N 124.715 0.02 1 235 200 220 THR H H 8.826 0.01 1 236 200 220 THR N N 114.983 0.02 1 237 202 222 ILE H H 6.605 0.01 1 238 202 222 ILE N N 126.244 0.02 1 239 203 223 ASN H H 8.235 0.01 1 240 203 223 ASN N N 120.737 0.02 1 241 204 224 GLN H H 7.529 0.01 1 242 204 224 GLN N N 118.577 0.02 1 243 205 225 PHE H H 6.884 0.01 1 244 205 225 PHE N N 119.119 0.02 1 245 206 226 TYR H H 7.660 0.01 1 246 206 226 TYR N N 118.560 0.02 1 247 207 227 ASN H H 8.370 0.01 1 248 207 227 ASN N N 117.527 0.02 1 249 208 228 PHE H H 7.250 0.01 1 250 208 228 PHE N N 122.276 0.02 1 251 211 231 LYS H H 7.293 0.01 1 252 211 231 LYS N N 116.954 0.02 1 stop_ save_