data_50033 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; CDC25B - W550A ; _BMRB_accession_number 50033 _BMRB_flat_file_name bmr50033.str _Entry_type original _Submission_date 2019-10-04 _Accession_date 2019-10-04 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; CDC25B W550A mutant HSQC NMR assigned peaks. Spectrum was acquired in phosphate buffer (20mM NaH2PO4, 50mM NaCl, 5mM BMER, 2mM dithiotreitol, 5%D2O, pH = 6.7). ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Reis Andre . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 144 "15N chemical shifts" 144 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-03-12 update BMRB 'update entry citation' 2019-10-29 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 50030 'CDC25B; wild type' 50031 'CDC25B; R482A mutant' 50032 'CDC25B; R544A mutant' stop_ _Original_release_date 2019-10-04 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Combining free energy simulations and NMR chemical-shift perturbation to identify transient cation-pi contacts in proteins ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31738549 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Reis Andre . . 2 Sayegh Raphael . . 3 Marana Sandro R. . 4 Arantes Guilherme M. . stop_ _Journal_abbreviation 'J. Chem. Inf. Model.' _Journal_name_full 'Journal of chemical information and modeling' _Journal_volume 60 _Journal_issue 2 _Journal_ISSN 1549-960X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 890 _Page_last 897 _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name 'CDC25B - W550A' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'CDC25B - W550A' $entity_1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass -4 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 218 _Mol_residue_sequence ; MGSSHHHHHHSSGLVPRGSH MEFQSDHRELIGDYSKAFLL QTVDGKHQDLKYISPETMVA LLTGKFSNIVDKFVIVDCRY PYEYEGGHIKTAVNLPLERD AESFLLKSPIAPCSLDKRVI LIFHCEFSSERGPRMCRFIR ERDRAVNDYPSLYYPEMYIL KGGYKEFFPQHPNFCEPQDY RPMNHEAFKDELKTFRLKTR SAAGERSRRELCSRLQDQ ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 349 MET 2 350 GLY 3 351 SER 4 352 SER 5 353 HIS 6 354 HIS 7 355 HIS 8 356 HIS 9 357 HIS 10 358 HIS 11 359 SER 12 360 SER 13 361 GLY 14 362 LEU 15 363 VAL 16 364 PRO 17 365 ARG 18 366 GLY 19 367 SER 20 368 HIS 21 369 MET 22 370 GLU 23 371 PHE 24 372 GLN 25 373 SER 26 374 ASP 27 375 HIS 28 376 ARG 29 377 GLU 30 378 LEU 31 379 ILE 32 380 GLY 33 381 ASP 34 382 TYR 35 383 SER 36 384 LYS 37 385 ALA 38 386 PHE 39 387 LEU 40 388 LEU 41 389 GLN 42 390 THR 43 391 VAL 44 392 ASP 45 393 GLY 46 394 LYS 47 395 HIS 48 396 GLN 49 397 ASP 50 398 LEU 51 399 LYS 52 400 TYR 53 401 ILE 54 402 SER 55 403 PRO 56 404 GLU 57 405 THR 58 406 MET 59 407 VAL 60 408 ALA 61 409 LEU 62 410 LEU 63 411 THR 64 412 GLY 65 413 LYS 66 414 PHE 67 415 SER 68 416 ASN 69 417 ILE 70 418 VAL 71 419 ASP 72 420 LYS 73 421 PHE 74 422 VAL 75 423 ILE 76 424 VAL 77 425 ASP 78 426 CYS 79 427 ARG 80 428 TYR 81 429 PRO 82 430 TYR 83 431 GLU 84 432 TYR 85 433 GLU 86 434 GLY 87 435 GLY 88 436 HIS 89 437 ILE 90 438 LYS 91 439 THR 92 440 ALA 93 441 VAL 94 442 ASN 95 443 LEU 96 444 PRO 97 445 LEU 98 446 GLU 99 447 ARG 100 448 ASP 101 449 ALA 102 450 GLU 103 451 SER 104 452 PHE 105 453 LEU 106 454 LEU 107 455 LYS 108 456 SER 109 457 PRO 110 458 ILE 111 459 ALA 112 460 PRO 113 461 CYS 114 462 SER 115 463 LEU 116 464 ASP 117 465 LYS 118 466 ARG 119 467 VAL 120 468 ILE 121 469 LEU 122 470 ILE 123 471 PHE 124 472 HIS 125 473 CYS 126 474 GLU 127 475 PHE 128 476 SER 129 477 SER 130 478 GLU 131 479 ARG 132 480 GLY 133 481 PRO 134 482 ARG 135 483 MET 136 484 CYS 137 485 ARG 138 486 PHE 139 487 ILE 140 488 ARG 141 489 GLU 142 490 ARG 143 491 ASP 144 492 ARG 145 493 ALA 146 494 VAL 147 495 ASN 148 496 ASP 149 497 TYR 150 498 PRO 151 499 SER 152 500 LEU 153 501 TYR 154 502 TYR 155 503 PRO 156 504 GLU 157 505 MET 158 506 TYR 159 507 ILE 160 508 LEU 161 509 LYS 162 510 GLY 163 511 GLY 164 512 TYR 165 513 LYS 166 514 GLU 167 515 PHE 168 516 PHE 169 517 PRO 170 518 GLN 171 519 HIS 172 520 PRO 173 521 ASN 174 522 PHE 175 523 CYS 176 524 GLU 177 525 PRO 178 526 GLN 179 527 ASP 180 528 TYR 181 529 ARG 182 530 PRO 183 531 MET 184 532 ASN 185 533 HIS 186 534 GLU 187 535 ALA 188 536 PHE 189 537 LYS 190 538 ASP 191 539 GLU 192 540 LEU 193 541 LYS 194 542 THR 195 543 PHE 196 544 ARG 197 545 LEU 198 546 LYS 199 547 THR 200 548 ARG 201 549 SER 202 550 ALA 203 551 ALA 204 552 GLY 205 553 GLU 206 554 ARG 207 555 SER 208 556 ARG 209 557 ARG 210 558 GLU 211 559 LEU 212 560 CYS 213 561 SER 214 562 ARG 215 563 LEU 216 564 GLN 217 565 ASP 218 566 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source_1 _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . Escherichia coli BL21GOLD plasmid pET-28a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.2 mM '[U-100% 15N]' NaH2PO4 20 mM 'natural abundance' NaCl 50 mM 'natural abundance' BMER 5 mM 'natural abundance' dithiotreitol 2 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AIII _Field_strength 800 _Details 'Avance III' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.075 . M pH 6.7 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 TMS H 1 'methyl protons' ppm 0 internal direct . . . 1 '[15N] ammonium chloride' N 15 nitrogen ppm 0 internal direct . . . 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name 'CDC25B - W550A' _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 1 369 21 MET H H 8.185 . 1 2 369 21 MET N N 121.357 . 1 3 370 22 GLU H H 8.242 . 1 4 370 22 GLU N N 121.916 . 1 5 371 23 PHE H H 8.125 . 1 6 371 23 PHE N N 120.628 . 1 7 372 24 GLN H H 8.186 . 1 8 372 24 GLN N N 121.889 . 1 9 373 25 SER H H 8.244 . 1 10 373 25 SER N N 117.129 . 1 11 374 26 ASP H H 8.235 . 1 12 374 26 ASP N N 121.847 . 1 13 375 27 HIS H H 8.254 . 1 14 375 27 HIS N N 119.816 . 1 15 376 28 ARG H H 8.126 . 1 16 376 28 ARG N N 121.442 . 1 17 377 29 GLU H H 8.602 . 1 18 377 29 GLU N N 120.989 . 1 19 389 41 GLN H H 8.446 . 1 20 389 41 GLN N N 120.763 . 1 21 390 42 THR H H 8.005 . 1 22 390 42 THR N N 114.918 . 1 23 391 43 VAL H H 8.243 . 1 24 391 43 VAL N N 113.567 . 1 25 392 44 ASP H H 8.281 . 1 26 392 44 ASP N N 121.361 . 1 27 393 45 GLY H H 7.656 . 1 28 393 45 GLY N N 108.656 . 1 29 394 46 LYS H H 7.654 . 1 30 394 46 LYS N N 119.368 . 1 31 395 47 HIS H H 7.911 . 1 32 395 47 HIS N N 115.687 . 1 33 396 48 GLN H H 8.960 . 1 34 396 48 GLN N N 123.670 . 1 35 397 49 ASP H H 9.349 . 1 36 397 49 ASP N N 114.637 . 1 37 398 50 LEU H H 7.375 . 1 38 398 50 LEU N N 120.399 . 1 39 399 51 LYS H H 8.462 . 1 40 399 51 LYS N N 118.709 . 1 41 400 52 TYR H H 8.834 . 1 42 400 52 TYR N N 122.092 . 1 43 401 53 ILE H H 8.767 . 1 44 401 53 ILE N N 110.023 . 1 45 402 54 SER H H 8.716 . 1 46 402 54 SER N N 116.843 . 1 47 404 56 GLU H H 8.274 . 1 48 404 56 GLU N N 116.281 . 1 49 405 57 THR H H 7.795 . 1 50 405 57 THR N N 121.724 . 1 51 406 58 MET H H 7.669 . 1 52 406 58 MET N N 121.863 . 1 53 407 59 VAL H H 8.013 . 1 54 407 59 VAL N N 119.311 . 1 55 408 60 ALA H H 7.661 . 1 56 408 60 ALA N N 125.080 . 1 57 409 61 LEU H H 7.679 . 1 58 409 61 LEU N N 118.298 . 1 59 410 62 LEU H H 8.027 . 1 60 410 62 LEU N N 119.680 . 1 61 411 63 THR H H 7.907 . 1 62 411 63 THR N N 107.368 . 1 63 412 64 GLY H H 7.587 . 1 64 412 64 GLY N N 108.186 . 1 65 413 65 LYS H H 8.169 . 1 66 413 65 LYS N N 119.539 . 1 67 414 66 PHE H H 8.340 . 1 68 414 66 PHE N N 114.039 . 1 69 415 67 SER H H 7.587 . 1 70 415 67 SER N N 118.004 . 1 71 416 68 ASN H H 8.646 . 1 72 416 68 ASN N N 117.128 . 1 73 419 71 ASP H H 9.140 . 1 74 419 71 ASP N N 128.684 . 1 75 421 73 PHE H H 7.932 . 1 76 421 73 PHE N N 118.431 . 1 77 422 74 VAL H H 7.938 . 1 78 422 74 VAL N N 121.402 . 1 79 423 75 ILE H H 8.940 . 1 80 423 75 ILE N N 128.036 . 1 81 424 76 VAL H H 9.426 . 1 82 424 76 VAL N N 128.802 . 1 83 425 77 ASP H H 8.681 . 1 84 425 77 ASP N N 127.259 . 1 85 426 78 CYS H H 8.281 . 1 86 426 78 CYS N N 124.634 . 1 87 427 79 ARG H H 7.630 . 1 88 427 79 ARG N N 117.388 . 1 89 428 80 TYR H H 7.576 . 1 90 428 80 TYR N N 118.139 . 1 91 430 82 TYR H H 7.020 . 1 92 430 82 TYR N N 110.365 . 1 93 431 83 GLU H H 6.117 . 1 94 431 83 GLU N N 123.354 . 1 95 432 84 TYR H H 6.952 . 1 96 432 84 TYR N N 120.684 . 1 97 433 85 GLU H H 9.066 . 1 98 433 85 GLU N N 120.757 . 1 99 434 86 GLY H H 6.942 . 1 100 434 86 GLY N N 103.914 . 1 101 435 87 GLY H H 6.456 . 1 102 435 87 GLY N N 106.560 . 1 103 436 88 HIS H H 7.527 . 1 104 436 88 HIS N N 123.919 . 1 105 437 89 ILE H H 10.597 . 1 106 437 89 ILE N N 123.860 . 1 107 439 91 THR H H 8.758 . 1 108 439 91 THR N N 113.568 . 1 109 440 92 ALA H H 8.645 . 1 110 440 92 ALA N N 125.856 . 1 111 441 93 VAL H H 8.976 . 1 112 441 93 VAL N N 121.124 . 1 113 442 94 ASN H H 8.455 . 1 114 442 94 ASN N N 124.790 . 1 115 443 95 LEU H H 7.017 . 1 116 443 95 LEU N N 124.243 . 1 117 445 97 LEU H H 7.400 . 1 118 445 97 LEU N N 115.158 . 1 119 446 98 GLU H H 9.168 . 1 120 446 98 GLU N N 125.298 . 1 121 447 99 ARG H H 8.478 . 1 122 447 99 ARG N N 115.468 . 1 123 448 100 ASP H H 6.869 . 1 124 448 100 ASP N N 119.028 . 1 125 449 101 ALA H H 8.133 . 1 126 449 101 ALA N N 123.550 . 1 127 450 102 GLU H H 8.999 . 1 128 450 102 GLU N N 118.544 . 1 129 451 103 SER H H 7.872 . 1 130 451 103 SER N N 113.871 . 1 131 453 105 LEU H H 8.184 . 1 132 453 105 LEU N N 111.975 . 1 133 454 106 LEU H H 8.205 . 1 134 454 106 LEU N N 117.129 . 1 135 455 107 LYS H H 7.183 . 1 136 455 107 LYS N N 120.986 . 1 137 456 108 SER H H 7.771 . 1 138 456 108 SER N N 112.975 . 1 139 468 120 ILE H H 8.011 . 1 140 468 120 ILE N N 123.361 . 1 141 469 121 LEU H H 7.440 . 1 142 469 121 LEU N N 121.486 . 1 143 470 122 ILE H H 8.803 . 1 144 470 122 ILE N N 122.160 . 1 145 471 123 PHE H H 9.537 . 1 146 471 123 PHE N N 123.729 . 1 147 472 124 HIS H H 8.920 . 1 148 472 124 HIS N N 113.998 . 1 149 482 134 ARG H H 7.688 . 1 150 482 134 ARG N N 115.586 . 1 151 483 135 MET H H 8.004 . 1 152 483 135 MET N N 121.051 . 1 153 484 136 CYS H H 7.744 . 1 154 484 136 CYS N N 119.792 . 1 155 485 137 ARG H H 7.664 . 1 156 485 137 ARG N N 116.433 . 1 157 486 138 PHE H H 8.084 . 1 158 486 138 PHE N N 121.573 . 1 159 487 139 ILE H H 8.264 . 1 160 487 139 ILE N N 118.963 . 1 161 488 140 ARG H H 7.555 . 1 162 488 140 ARG N N 118.391 . 1 163 489 141 GLU H H 7.989 . 1 164 489 141 GLU N N 119.641 . 1 165 490 142 ARG H H 7.952 . 1 166 490 142 ARG N N 119.387 . 1 167 491 143 ASP H H 8.756 . 1 168 491 143 ASP N N 121.823 . 1 169 492 144 ARG H H 8.470 . 1 170 492 144 ARG N N 116.632 . 1 171 493 145 ALA H H 7.563 . 1 172 493 145 ALA N N 119.011 . 1 173 494 146 VAL H H 7.338 . 1 174 494 146 VAL N N 108.857 . 1 175 495 147 ASN H H 7.031 . 1 176 495 147 ASN N N 120.465 . 1 177 496 148 ASP H H 8.738 . 1 178 496 148 ASP N N 120.563 . 1 179 497 149 TYR H H 8.782 . 1 180 497 149 TYR N N 128.168 . 1 181 505 157 MET H H 9.855 . 1 182 505 157 MET N N 116.156 . 1 183 506 158 TYR H H 8.800 . 1 184 506 158 TYR N N 117.778 . 1 185 507 159 ILE H H 9.369 . 1 186 507 159 ILE N N 120.242 . 1 187 508 160 LEU H H 7.694 . 1 188 508 160 LEU N N 125.176 . 1 189 509 161 LYS H H 9.638 . 1 190 509 161 LYS N N 136.735 . 1 191 510 162 GLY H H 9.517 . 1 192 510 162 GLY N N 118.376 . 1 193 511 163 GLY H H 7.354 . 1 194 511 163 GLY N N 101.777 . 1 195 513 165 LYS H H 8.858 . 1 196 513 165 LYS N N 115.525 . 1 197 514 166 GLU H H 6.562 . 1 198 514 166 GLU N N 111.403 . 1 199 515 167 PHE H H 7.366 . 1 200 515 167 PHE N N 121.292 . 1 201 516 168 PHE H H 7.718 . 1 202 516 168 PHE N N 117.825 . 1 203 518 170 GLN H H 6.279 . 1 204 518 170 GLN N N 112.412 . 1 205 519 171 HIS H H 7.074 . 1 206 519 171 HIS N N 115.504 . 1 207 521 173 ASN H H 8.311 . 1 208 521 173 ASN N N 111.570 . 1 209 522 174 PHE H H 7.982 . 1 210 522 174 PHE N N 117.915 . 1 211 523 175 CYS H H 7.679 . 1 212 523 175 CYS N N 119.320 . 1 213 524 176 GLU H H 9.268 . 1 214 524 176 GLU N N 122.106 . 1 215 526 178 GLN H H 8.484 . 1 216 526 178 GLN N N 119.337 . 1 217 527 179 ASP H H 7.977 . 1 218 527 179 ASP N N 123.835 . 1 219 528 180 TYR H H 8.987 . 1 220 528 180 TYR N N 120.145 . 1 221 529 181 ARG H H 9.092 . 1 222 529 181 ARG N N 133.879 . 1 223 531 183 MET H H 8.350 . 1 224 531 183 MET N N 122.817 . 1 225 532 184 ASN H H 8.482 . 1 226 532 184 ASN N N 113.852 . 1 227 533 185 HIS H H 7.473 . 1 228 533 185 HIS N N 120.507 . 1 229 534 186 GLU H H 8.875 . 1 230 534 186 GLU N N 130.235 . 1 231 535 187 ALA H H 10.606 . 1 232 535 187 ALA N N 124.334 . 1 233 536 188 PHE H H 7.774 . 1 234 536 188 PHE N N 117.276 . 1 235 537 189 LYS H H 7.171 . 1 236 537 189 LYS N N 119.275 . 1 237 538 190 ASP H H 8.646 . 1 238 538 190 ASP N N 119.917 . 1 239 539 191 GLU H H 8.099 . 1 240 539 191 GLU N N 123.513 . 1 241 540 192 LEU H H 8.311 . 1 242 540 192 LEU N N 122.046 . 1 243 541 193 LYS H H 7.703 . 1 244 541 193 LYS N N 118.115 . 1 245 542 194 THR H H 7.980 . 1 246 542 194 THR N N 114.571 . 1 247 543 195 PHE H H 8.439 . 1 248 543 195 PHE N N 121.717 . 1 249 544 196 ARG H H 8.658 . 1 250 544 196 ARG N N 120.387 . 1 251 545 197 LEU H H 7.546 . 1 252 545 197 LEU N N 119.318 . 1 253 546 198 LYS H H 7.831 . 1 254 546 198 LYS N N 118.443 . 1 255 547 199 THR H H 7.612 . 1 256 547 199 THR N N 109.794 . 1 257 548 200 ARG H H 7.711 . 1 258 548 200 ARG N N 122.004 . 1 259 549 201 SER H H 8.241 . 1 260 549 201 SER N N 116.704 . 1 261 551 203 ALA H H 8.287 . 1 262 551 203 ALA N N 126.102 . 1 263 552 204 GLY H H 8.251 . 1 264 552 204 GLY N N 107.843 . 1 265 553 205 GLU H H 8.153 . 1 266 553 205 GLU N N 120.937 . 1 267 554 206 ARG H H 8.334 . 1 268 554 206 ARG N N 122.220 . 1 269 556 208 ARG H H 8.228 . 1 270 556 208 ARG N N 122.712 . 1 271 557 209 ARG H H 8.172 . 1 272 557 209 ARG N N 121.282 . 1 273 558 210 GLU H H 8.302 . 1 274 558 210 GLU N N 121.208 . 1 275 559 211 LEU H H 8.124 . 1 276 559 211 LEU N N 122.375 . 1 277 560 212 CYS H H 8.162 . 1 278 560 212 CYS N N 119.336 . 1 279 562 214 ARG H H 8.275 . 1 280 562 214 ARG N N 122.799 . 1 281 563 215 LEU H H 8.151 . 1 282 563 215 LEU N N 122.733 . 1 283 564 216 GLN H H 8.216 . 1 284 564 216 GLN N N 119.888 . 1 285 565 217 ASP H H 8.219 . 1 286 565 217 ASP N N 121.429 . 1 287 566 218 GLN H H 7.743 . 1 288 566 218 GLN N N 124.572 . 1 stop_ save_