data_19992 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Kelch domain of human Keap1 ; _BMRB_accession_number 19992 _BMRB_flat_file_name bmr19992.str _Entry_type original _Submission_date 2014-05-28 _Accession_date 2014-05-28 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Khan Halema HK Ms. 2 Choy 'Wing Yiu' WC . 3 Killoran Ryan RK . 4 Fan Jingsong . . 5 Yang Daiwen . . 6 Brickenden Anne AB . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 252 "15N chemical shifts" 252 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-03-11 original author . stop_ _Original_release_date 2015-03-11 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Molecular effects of cancer-associated somatic mutations on the structural and target recognition properties of Keap1' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25582950 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Khan Halema . . 2 Killoran Ryan . . 3 Brickenden Anne . . 4 Fan Jingsong . . 5 Yang Daiwen . . 6 Choy Wing-Yiu . . stop_ _Journal_abbreviation 'Biochem. J.' _Journal_volume 467 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 139 _Page_last 149 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Kelch domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Kelch domain' $human_Kelch_domain stop_ _System_molecular_weight 32000 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'Kelch monomer of the human Keap1' save_ ######################## # Monomeric polymers # ######################## save_human_Kelch_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common human_Kelch_domain _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 293 _Mol_residue_sequence ; GSHMAPKVGRLIYTAGGYFR QSLSYLEAYNPSDGTWLRLA DLQVPRSGLAGCVVGGLLYA VGGRNNSPDGNTDSSALDCY NPMTNQWSPCAPMSVPRNRI GVGVIDGHIYAVGGSHGCIH HNSVERYEPERDEWHLVAPM LTRRIGVGVAVLNRLLYAVG GFDGTNRLNSAECYYPERNE WRMITAMNTIRSGAGVCVLH NCIYAAGGYDGQDQLNSVER YDVETETWTFVAPMKHRRSA LGITVHQGRIYVLGGYDGHT FLDSVECYDPDTDTWSEVTR MTSGRSGVGVAVT ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 317 GLY 2 318 SER 3 319 HIS 4 320 MET 5 321 ALA 6 322 PRO 7 323 LYS 8 324 VAL 9 325 GLY 10 326 ARG 11 327 LEU 12 328 ILE 13 329 TYR 14 330 THR 15 331 ALA 16 332 GLY 17 333 GLY 18 334 TYR 19 335 PHE 20 336 ARG 21 337 GLN 22 338 SER 23 339 LEU 24 340 SER 25 341 TYR 26 342 LEU 27 343 GLU 28 344 ALA 29 345 TYR 30 346 ASN 31 347 PRO 32 348 SER 33 349 ASP 34 350 GLY 35 351 THR 36 352 TRP 37 353 LEU 38 354 ARG 39 355 LEU 40 356 ALA 41 357 ASP 42 358 LEU 43 359 GLN 44 360 VAL 45 361 PRO 46 362 ARG 47 363 SER 48 364 GLY 49 365 LEU 50 366 ALA 51 367 GLY 52 368 CYS 53 369 VAL 54 370 VAL 55 371 GLY 56 372 GLY 57 373 LEU 58 374 LEU 59 375 TYR 60 376 ALA 61 377 VAL 62 378 GLY 63 379 GLY 64 380 ARG 65 381 ASN 66 382 ASN 67 383 SER 68 384 PRO 69 385 ASP 70 386 GLY 71 387 ASN 72 388 THR 73 389 ASP 74 390 SER 75 391 SER 76 392 ALA 77 393 LEU 78 394 ASP 79 395 CYS 80 396 TYR 81 397 ASN 82 398 PRO 83 399 MET 84 400 THR 85 401 ASN 86 402 GLN 87 403 TRP 88 404 SER 89 405 PRO 90 406 CYS 91 407 ALA 92 408 PRO 93 409 MET 94 410 SER 95 411 VAL 96 412 PRO 97 413 ARG 98 414 ASN 99 415 ARG 100 416 ILE 101 417 GLY 102 418 VAL 103 419 GLY 104 420 VAL 105 421 ILE 106 422 ASP 107 423 GLY 108 424 HIS 109 425 ILE 110 426 TYR 111 427 ALA 112 428 VAL 113 429 GLY 114 430 GLY 115 431 SER 116 432 HIS 117 433 GLY 118 434 CYS 119 435 ILE 120 436 HIS 121 437 HIS 122 438 ASN 123 439 SER 124 440 VAL 125 441 GLU 126 442 ARG 127 443 TYR 128 444 GLU 129 445 PRO 130 446 GLU 131 447 ARG 132 448 ASP 133 449 GLU 134 450 TRP 135 451 HIS 136 452 LEU 137 453 VAL 138 454 ALA 139 455 PRO 140 456 MET 141 457 LEU 142 458 THR 143 459 ARG 144 460 ARG 145 461 ILE 146 462 GLY 147 463 VAL 148 464 GLY 149 465 VAL 150 466 ALA 151 467 VAL 152 468 LEU 153 469 ASN 154 470 ARG 155 471 LEU 156 472 LEU 157 473 TYR 158 474 ALA 159 475 VAL 160 476 GLY 161 477 GLY 162 478 PHE 163 479 ASP 164 480 GLY 165 481 THR 166 482 ASN 167 483 ARG 168 484 LEU 169 485 ASN 170 486 SER 171 487 ALA 172 488 GLU 173 489 CYS 174 490 TYR 175 491 TYR 176 492 PRO 177 493 GLU 178 494 ARG 179 495 ASN 180 496 GLU 181 497 TRP 182 498 ARG 183 499 MET 184 500 ILE 185 501 THR 186 502 ALA 187 503 MET 188 504 ASN 189 505 THR 190 506 ILE 191 507 ARG 192 508 SER 193 509 GLY 194 510 ALA 195 511 GLY 196 512 VAL 197 513 CYS 198 514 VAL 199 515 LEU 200 516 HIS 201 517 ASN 202 518 CYS 203 519 ILE 204 520 TYR 205 521 ALA 206 522 ALA 207 523 GLY 208 524 GLY 209 525 TYR 210 526 ASP 211 527 GLY 212 528 GLN 213 529 ASP 214 530 GLN 215 531 LEU 216 532 ASN 217 533 SER 218 534 VAL 219 535 GLU 220 536 ARG 221 537 TYR 222 538 ASP 223 539 VAL 224 540 GLU 225 541 THR 226 542 GLU 227 543 THR 228 544 TRP 229 545 THR 230 546 PHE 231 547 VAL 232 548 ALA 233 549 PRO 234 550 MET 235 551 LYS 236 552 HIS 237 553 ARG 238 554 ARG 239 555 SER 240 556 ALA 241 557 LEU 242 558 GLY 243 559 ILE 244 560 THR 245 561 VAL 246 562 HIS 247 563 GLN 248 564 GLY 249 565 ARG 250 566 ILE 251 567 TYR 252 568 VAL 253 569 LEU 254 570 GLY 255 571 GLY 256 572 TYR 257 573 ASP 258 574 GLY 259 575 HIS 260 576 THR 261 577 PHE 262 578 LEU 263 579 ASP 264 580 SER 265 581 VAL 266 582 GLU 267 583 CYS 268 584 TYR 269 585 ASP 270 586 PRO 271 587 ASP 272 588 THR 273 589 ASP 274 590 THR 275 591 TRP 276 592 SER 277 593 GLU 278 594 VAL 279 595 THR 280 596 ARG 281 597 MET 282 598 THR 283 599 SER 284 600 GLY 285 601 ARG 286 602 SER 287 603 GLY 288 604 VAL 289 605 GLY 290 606 VAL 291 607 ALA 292 608 VAL 293 609 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 PDB 1U6D "Crystal Structure Of The Kelch Domain Of Human Keap1" 100.00 308 99.66 99.66 0.00e+00 PDB 1ZGK "1.35 Angstrom Structure Of The Kelch Domain Of Keap1" 100.00 308 96.93 97.27 0.00e+00 PDB 2FLU "Crystal Structure Of The Kelch-Neh2 Complex" 100.00 308 99.66 99.66 0.00e+00 PDB 3VNG "Crystal Structure Of Keap1 In Complex With Synthetic Small Molecular Based On A Co-crystallization" 100.00 309 100.00 100.00 0.00e+00 PDB 3VNH "Crystal Structure Of Keap1 Soaked With Synthetic Small Molecular" 100.00 309 100.00 100.00 0.00e+00 PDB 3ZGC "Crystal Structure Of The Keap1-neh2 Complex" 100.00 310 99.32 99.32 0.00e+00 PDB 3ZGD "Crystal Structure Of A Keap1 Mutant" 100.00 310 99.32 99.32 0.00e+00 PDB 4IFJ "Crystal Structures Of Apo Keap1, Keap1-peptide, And Keap1-compound Complexes" 98.63 291 100.00 100.00 0.00e+00 PDB 4IFL "Crystal Structures Of Apo Keap1, Keap1-peptide, And Keap1-compound Complexes" 98.63 291 100.00 100.00 0.00e+00 PDB 4IFN "Crystal Structures Of Apo Keap1, Keap1-peptide, And Keap1-compound Complexes" 98.63 291 100.00 100.00 0.00e+00 PDB 4IN4 "Crystal Structure Of Cpd 15 Bound To Keap1 Kelch Domain" 100.00 299 100.00 100.00 0.00e+00 PDB 4IQK "Crystal Structure Of Cpd 16 Bound To Keap1 Kelch Domain" 100.00 299 98.98 99.32 0.00e+00 PDB 4L7B "Structure Of Keap1 Kelch Domain With (1s,2r)-2-{[(1s)-1-[(1,3-dioxo-1, 3-dihydro-2h-isoindol-2-yl)methyl]-3,4-dihydroisoquinoli" 98.63 300 99.65 99.65 0.00e+00 PDB 4L7C "Structure Of Keap1 Kelch Domain With 2-{[(1s)-2-{[(1r,2s)-2-(1h- Tetrazol-5-yl)cyclohexyl]carbonyl}-1,2,3,4-tetrahydroisoquinol" 98.63 300 99.65 99.65 0.00e+00 PDB 4L7D "Structure Of Keap1 Kelch Domain With (1s,2r)-2-{[(1s)-5-methyl-1-[(1- Oxo-1,3-dihydro-2h-isoindol-2-yl)methyl]-3,4-dihydroisoqu" 98.63 300 99.65 99.65 0.00e+00 PDB 4N1B "Structure Of Keap1 Kelch Domain With(1s,2r)-2-[(1s)-1-[(1-oxo-2,3- Dihydro-1h-isoindol-2-yl)methyl]-1,2,3,4-tetrahydroisoquinol" 98.63 300 99.65 99.65 0.00e+00 PDB 4XMB "Crystal Structure Of 2,2'-(naphthalene-1,4-diylbis(((4-methoxyphenyl) Sulfonyl)azanediyl))diacetamide Bound To Human Keap1 Kelc" 98.63 289 100.00 100.00 0.00e+00 DBJ BAA09481 "KIAA0132 [Homo sapiens]" 98.63 624 100.00 100.00 0.00e+00 DBJ BAG09615 "kelch-like ECH-associated protein 1 [synthetic construct]" 98.63 624 100.00 100.00 0.00e+00 DBJ BAG51647 "unnamed protein product [Homo sapiens]" 98.63 624 99.65 100.00 0.00e+00 DBJ BAK62444 "kelch-like ECH-associated protein 1 [Pan troglodytes]" 98.63 624 100.00 100.00 0.00e+00 EMBL CAG15151 "kelch-like ECH-associated protein 1 [Sus scrofa]" 98.63 624 99.65 99.65 0.00e+00 EMBL CAH92386 "hypothetical protein [Pongo abelii]" 98.63 624 100.00 100.00 0.00e+00 GB AAH02417 "Kelch-like ECH-associated protein 1 [Homo sapiens]" 98.63 624 100.00 100.00 0.00e+00 GB AAH02930 "Kelch-like ECH-associated protein 1 [Homo sapiens]" 98.63 624 100.00 100.00 0.00e+00 GB AAH15945 "Kelch-like ECH-associated protein 1 [Homo sapiens]" 98.63 624 100.00 100.00 0.00e+00 GB AAI51546 "KEAP1 protein [Bos taurus]" 98.63 624 98.96 98.96 0.00e+00 GB AAK43722 "cytosolic inhibitor of Nrf2 [Homo sapiens]" 98.63 624 100.00 100.00 0.00e+00 REF NP_001094612 "kelch-like ECH-associated protein 1 [Bos taurus]" 98.63 624 98.96 98.96 0.00e+00 REF NP_001108143 "kelch-like ECH-associated protein 1 [Sus scrofa]" 98.63 624 99.65 99.65 0.00e+00 REF NP_001126406 "kelch-like ECH-associated protein 1 [Pongo abelii]" 98.63 624 100.00 100.00 0.00e+00 REF NP_001266890 "kelch-like ECH-associated protein 1 [Pan troglodytes]" 98.63 624 100.00 100.00 0.00e+00 REF NP_036421 "kelch-like ECH-associated protein 1 [Homo sapiens]" 98.63 624 100.00 100.00 0.00e+00 SP Q14145 "RecName: Full=Kelch-like ECH-associated protein 1; AltName: Full=Cytosolic inhibitor of Nrf2; Short=INrf2; AltName: Full=Kelch-" 98.63 624 100.00 100.00 0.00e+00 SP Q5R774 "RecName: Full=Kelch-like ECH-associated protein 1; AltName: Full=Cytosolic inhibitor of Nrf2; Short=INrf2" 98.63 624 100.00 100.00 0.00e+00 SP Q684M4 "RecName: Full=Kelch-like ECH-associated protein 1; AltName: Full=Cytosolic inhibitor of Nrf2; Short=INrf2" 98.63 624 99.65 99.65 0.00e+00 TPG DAA27941 "TPA: kelch-like ECH-associated protein 1 [Bos taurus]" 98.63 624 98.96 98.96 0.00e+00 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $human_Kelch_domain Human 9606 Eukaryota Metazoa Homo sapiens 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 $human_Kelch_domain 'recombinant technology' . Escherichia coli . pET15b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N_Kelch _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $human_Kelch_domain 600 uM '[U-100% 13C; U-100% 15N; U-80% 2H]' 'Sodium Phosphate' 50 mM 'natural abundance' NaCl 100 mM 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $15N_Kelch save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $15N_Kelch save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $15N_Kelch save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $15N_Kelch save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '15N, 13C, 2H Kelch sample in 50mM Sodium Phosphate 100 mM NaCl pH 7.0' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 273 . K pH 7.0 . pH pressure 1 . atm 'ionic strength' 150 . mM 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 H 1 'methyl protons' ppm 0 internal indirect . . . 1.0 DSS N 15 nitrogen ppm 0 internal indirect . . . 1.0 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $15N_Kelch stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Kelch domain' _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 1 321 5 ALA H H 7.931 0.01 1 2 321 5 ALA N N 124.993 0.30 1 3 323 7 LYS H H 8.292 0.01 1 4 323 7 LYS N N 122.237 0.30 1 5 324 8 VAL H H 8.077 0.01 1 6 324 8 VAL N N 122.178 0.30 1 7 325 9 GLY H H 8.230 0.01 1 8 325 9 GLY N N 112.924 0.30 1 9 326 10 ARG H H 8.222 0.01 1 10 326 10 ARG N N 120.737 0.30 1 11 327 11 LEU H H 8.401 0.01 1 12 327 11 LEU N N 122.022 0.30 1 13 328 12 ILE H H 7.987 0.01 1 14 328 12 ILE N N 117.549 0.30 1 15 329 13 TYR H H 9.302 0.01 1 16 329 13 TYR N N 126.799 0.30 1 17 330 14 THR H H 9.184 0.01 1 18 330 14 THR N N 114.549 0.30 1 19 331 15 ALA H H 9.740 0.01 1 20 331 15 ALA N N 132.924 0.30 1 21 332 16 GLY H H 9.255 0.01 1 22 332 16 GLY N N 108.550 0.30 1 23 333 17 GLY H H 9.043 0.01 1 24 333 17 GLY N N 106.371 0.30 1 25 334 18 TYR H H 9.419 0.01 1 26 334 18 TYR N N 122.049 0.30 1 27 335 19 PHE H H 6.900 0.01 1 28 335 19 PHE N N 123.986 0.30 1 29 336 20 ARG H H 6.337 0.01 1 30 336 20 ARG N N 121.487 0.30 1 31 337 21 GLN H H 7.205 0.01 1 32 337 21 GLN N N 113.362 0.30 1 33 338 22 SER H H 8.973 0.01 1 34 338 22 SER N N 116.924 0.30 1 35 339 23 LEU H H 8.511 0.01 1 36 339 23 LEU N N 122.799 0.30 1 37 340 24 SER H H 8.324 0.01 1 38 340 24 SER N N 111.987 0.30 1 39 341 25 TYR H H 5.914 0.01 1 40 341 25 TYR N N 116.674 0.30 1 41 342 26 LEU H H 9.740 0.01 1 42 342 26 LEU N N 125.861 0.30 1 43 343 27 GLU H H 8.762 0.01 1 44 343 27 GLU N N 124.236 0.30 1 45 344 28 ALA H H 9.028 0.01 1 46 344 28 ALA N N 121.952 0.30 1 47 345 29 TYR H H 9.145 0.01 1 48 345 29 TYR N N 125.799 0.30 1 49 346 30 ASN H H 7.659 0.01 1 50 346 30 ASN N N 124.861 0.30 1 51 348 32 SER H H 7.620 0.01 1 52 348 32 SER N N 110.862 0.30 1 53 349 33 ASP H H 6.673 0.01 1 54 349 33 ASP N N 116.424 0.30 1 55 350 34 GLY H H 8.175 0.01 1 56 350 34 GLY N N 109.362 0.30 1 57 351 35 THR H H 7.643 0.01 1 58 351 35 THR N N 112.112 0.30 1 59 352 36 TRP H H 8.440 0.01 1 60 352 36 TRP N N 120.611 0.30 1 61 353 37 LEU H H 9.380 0.01 1 62 353 37 LEU N N 123.924 0.30 1 63 354 38 ARG H H 8.785 0.01 1 64 354 38 ARG N N 125.861 0.30 1 65 355 39 LEU H H 8.613 0.01 1 66 355 39 LEU N N 130.674 0.30 1 67 356 40 ALA H H 8.007 0.01 1 68 356 40 ALA N N 125.041 0.30 1 69 357 41 ASP H H 7.933 0.01 1 70 357 41 ASP N N 120.174 0.30 1 71 358 42 LEU H H 8.371 0.01 1 72 358 42 LEU N N 118.612 0.30 1 73 359 43 GLN H H 8.019 0.01 1 74 359 43 GLN N N 119.674 0.30 1 75 360 44 VAL H H 7.244 0.01 1 76 360 44 VAL N N 117.299 0.30 1 77 362 46 ARG H H 7.518 0.01 1 78 362 46 ARG N N 116.799 0.30 1 79 363 47 SER H H 9.161 0.01 1 80 363 47 SER N N 112.799 0.30 1 81 364 48 GLY H H 9.544 0.01 1 82 364 48 GLY N N 109.987 0.30 1 83 365 49 LEU H H 6.775 0.01 1 84 365 49 LEU N N 116.299 0.30 1 85 366 50 ALA H H 8.105 0.01 1 86 366 50 ALA N N 117.799 0.30 1 87 367 51 GLY H H 9.043 0.01 1 88 367 51 GLY N N 106.612 0.30 1 89 368 52 CYS H H 8.558 0.01 1 90 368 52 CYS N N 111.175 0.30 1 91 369 53 VAL H H 8.629 0.01 1 92 369 53 VAL N N 119.987 0.30 1 93 370 54 VAL H H 8.558 0.01 1 94 370 54 VAL N N 124.174 0.30 1 95 372 56 GLY H H 8.136 0.01 1 96 372 56 GLY N N 105.675 0.30 1 97 373 57 LEU H H 7.369 0.01 1 98 373 57 LEU N N 118.924 0.30 1 99 374 58 LEU H H 7.886 0.01 1 100 374 58 LEU N N 122.549 0.30 1 101 375 59 TYR H H 9.552 0.01 1 102 375 59 TYR N N 124.736 0.30 1 103 376 60 ALA H H 9.043 0.01 1 104 376 60 ALA N N 123.299 0.30 1 105 377 61 VAL H H 9.083 0.01 1 106 377 61 VAL N N 124.549 0.30 1 107 378 62 GLY H H 8.684 0.01 1 108 378 62 GLY N N 111.175 0.30 1 109 379 63 GLY H H 8.785 0.01 1 110 379 63 GLY N N 107.425 0.30 1 111 380 64 ARG H H 9.043 0.01 1 112 380 64 ARG N N 120.424 0.30 1 113 381 65 ASN H H 8.840 0.01 1 114 381 65 ASN N N 123.362 0.30 1 115 382 66 ASN H H 8.749 0.01 1 116 382 66 ASN N N 122.615 0.30 1 117 383 67 SER H H 8.332 0.01 1 118 383 67 SER N N 121.299 0.30 1 119 385 69 ASP H H 7.698 0.01 1 120 385 69 ASP N N 114.737 0.30 1 121 386 70 GLY H H 7.478 0.01 1 122 386 70 GLY N N 108.800 0.30 1 123 387 71 ASN H H 8.418 0.01 1 124 387 71 ASN N N 121.112 0.30 1 125 388 72 THR H H 7.995 0.01 1 126 388 72 THR N N 115.674 0.30 1 127 389 73 ASP H H 8.824 0.01 1 128 389 73 ASP N N 128.111 0.30 1 129 390 74 SER H H 9.083 0.01 1 130 390 74 SER N N 116.299 0.30 1 131 391 75 SER H H 8.465 0.01 1 132 391 75 SER N N 123.549 0.30 1 133 392 76 ALA H H 8.245 0.01 1 134 392 76 ALA N N 124.361 0.30 1 135 393 77 LEU H H 8.308 0.01 1 136 393 77 LEU N N 121.799 0.30 1 137 394 78 ASP H H 8.410 0.01 1 138 394 78 ASP N N 123.611 0.30 1 139 395 79 CYS H H 9.497 0.01 1 140 395 79 CYS N N 121.237 0.30 1 141 396 80 TYR H H 9.896 0.01 1 142 396 80 TYR N N 132.486 0.30 1 143 397 81 ASN H H 6.790 0.01 1 144 397 81 ASN N N 124.549 0.30 1 145 399 83 MET H H 7.870 0.01 1 146 399 83 MET N N 113.987 0.30 1 147 400 84 THR H H 6.728 0.01 1 148 400 84 THR N N 106.112 0.30 1 149 401 85 ASN H H 8.128 0.01 1 150 401 85 ASN N N 118.612 0.30 1 151 402 86 GLN H H 6.423 0.01 1 152 402 86 GLN N N 112.737 0.30 1 153 403 87 TRP H H 8.912 0.01 1 154 403 87 TRP N N 125.349 0.30 1 155 404 88 SER H H 9.841 0.01 1 156 404 88 SER N N 117.674 0.30 1 157 407 91 ALA H H 9.834 0.01 1 158 407 91 ALA N N 130.799 0.30 1 159 409 93 MET H H 8.073 0.01 1 160 409 93 MET N N 115.487 0.30 1 161 410 94 SER H H 10.147 0.01 1 162 410 94 SER N N 118.237 0.30 1 163 411 95 VAL H H 6.681 0.01 1 164 411 95 VAL N N 115.362 0.30 1 165 413 97 ARG H H 7.377 0.01 1 166 413 97 ARG N N 118.362 0.30 1 167 414 98 ASN H H 9.779 0.01 1 168 414 98 ASN N N 124.924 0.30 1 169 415 99 ARG H H 8.590 0.01 1 170 415 99 ARG N N 123.924 0.30 1 171 416 100 ILE H H 6.493 0.01 1 172 416 100 ILE N N 117.424 0.30 1 173 417 101 GLY H H 7.846 0.01 1 174 417 101 GLY N N 110.862 0.30 1 175 418 102 VAL H H 8.754 0.01 1 176 418 102 VAL N N 118.862 0.30 1 177 419 103 GLY H H 8.382 0.01 1 178 419 103 GLY N N 108.041 0.30 1 179 420 104 VAL H H 8.410 0.01 1 180 420 104 VAL N N 122.237 0.30 1 181 421 105 ILE H H 8.413 0.01 1 182 421 105 ILE N N 124.280 0.30 1 183 422 106 ASP H H 9.153 0.01 1 184 422 106 ASP N N 128.549 0.30 1 185 423 107 GLY H H 8.066 0.01 1 186 423 107 GLY N N 103.425 0.30 1 187 424 108 HIS H H 7.917 0.01 1 188 424 108 HIS N N 117.799 0.30 1 189 425 109 ILE H H 7.939 0.01 1 190 425 109 ILE N N 120.665 0.30 1 191 426 110 TYR H H 9.692 0.01 1 192 426 110 TYR N N 126.910 0.30 1 193 427 111 ALA H H 9.660 0.01 1 194 427 111 ALA N N 126.684 0.30 1 195 428 112 VAL H H 8.762 0.01 1 196 428 112 VAL N N 120.826 0.30 1 197 429 113 GLY H H 7.283 0.01 1 198 429 113 GLY N N 108.362 0.30 1 199 430 114 GLY H H 8.590 0.01 1 200 430 114 GLY N N 107.925 0.30 1 201 431 115 SER H H 9.497 0.01 1 202 431 115 SER N N 111.237 0.30 1 203 432 116 HIS H H 8.026 0.01 1 204 432 116 HIS N N 118.987 0.30 1 205 433 117 GLY H H 9.380 0.01 1 206 433 117 GLY N N 119.612 0.30 1 207 434 118 CYS H H 8.598 0.01 1 208 434 118 CYS N N 124.666 0.30 1 209 435 119 ILE H H 8.034 0.01 1 210 435 119 ILE N N 125.236 0.30 1 211 436 120 HIS H H 8.551 0.01 1 212 436 120 HIS N N 128.299 0.30 1 213 437 121 HIS H H 8.793 0.01 1 214 437 121 HIS N N 123.736 0.30 1 215 438 122 ASN H H 8.472 0.01 1 216 438 122 ASN N N 114.174 0.30 1 217 439 123 SER H H 7.713 0.01 1 218 439 123 SER N N 116.237 0.30 1 219 440 124 VAL H H 8.707 0.01 1 220 440 124 VAL N N 121.799 0.30 1 221 442 126 ARG H H 9.535 0.01 1 222 442 126 ARG N N 122.262 0.30 1 223 443 127 TYR H H 9.622 0.01 1 224 443 127 TYR N N 130.997 0.30 1 225 444 128 GLU H H 7.158 0.01 1 226 444 128 GLU N N 126.361 0.30 1 227 446 130 GLU H H 9.662 0.01 1 228 446 130 GLU N N 115.737 0.30 1 229 447 131 ARG H H 6.861 0.01 1 230 447 131 ARG N N 114.799 0.30 1 231 448 132 ASP H H 7.753 0.01 1 232 448 132 ASP N N 119.862 0.30 1 233 449 133 GLU H H 5.969 0.01 1 234 449 133 GLU N N 112.799 0.30 1 235 450 134 TRP H H 8.551 0.01 1 236 450 134 TRP N N 123.299 0.30 1 237 451 135 HIS H H 9.246 0.01 1 238 451 135 HIS N N 118.747 0.30 1 239 452 136 LEU H H 8.754 0.01 1 240 452 136 LEU N N 125.424 0.30 1 241 453 137 VAL H H 8.128 0.01 1 242 453 137 VAL N N 117.424 0.30 1 243 454 138 ALA H H 8.347 0.01 1 244 454 138 ALA N N 126.924 0.30 1 245 456 140 MET H H 7.819 0.01 1 246 456 140 MET N N 115.393 0.30 1 247 457 141 LEU H H 11.375 0.01 1 248 457 141 LEU N N 122.799 0.30 1 249 458 142 THR H H 7.534 0.01 1 250 458 142 THR N N 116.299 0.30 1 251 459 143 ARG H H 8.144 0.01 1 252 459 143 ARG N N 124.424 0.30 1 253 460 144 ARG H H 7.056 0.01 1 254 460 144 ARG N N 114.112 0.30 1 255 461 145 ILE H H 8.706 0.01 1 256 461 145 ILE N N 118.858 0.30 1 257 462 146 GLY H H 9.583 0.01 1 258 462 146 GLY N N 114.174 0.30 1 259 463 147 VAL H H 6.595 0.01 1 260 463 147 VAL N N 117.487 0.30 1 261 464 148 GLY H H 8.394 0.01 1 262 464 148 GLY N N 114.735 0.30 1 263 465 149 VAL H H 8.809 0.01 1 264 465 149 VAL N N 125.424 0.30 1 265 466 150 ALA H H 8.630 0.01 1 266 466 150 ALA N N 126.269 0.30 1 267 467 151 VAL H H 8.418 0.01 1 268 467 151 VAL N N 120.612 0.30 1 269 468 152 LEU H H 8.582 0.01 1 270 468 152 LEU N N 127.924 0.30 1 271 469 153 ASN H H 9.638 0.01 1 272 469 153 ASN N N 128.674 0.30 1 273 470 154 ARG H H 8.449 0.01 1 274 470 154 ARG N N 107.987 0.30 1 275 471 155 LEU H H 7.275 0.01 1 276 471 155 LEU N N 116.799 0.30 1 277 472 156 LEU H H 7.236 0.01 1 278 472 156 LEU N N 122.504 0.30 1 279 474 158 ALA H H 9.419 0.01 1 280 474 158 ALA N N 125.693 0.30 1 281 475 159 VAL H H 9.336 0.01 1 282 475 159 VAL N N 122.565 0.30 1 283 476 160 GLY H H 8.481 0.01 1 284 476 160 GLY N N 113.917 0.30 1 285 477 161 GLY H H 9.184 0.01 1 286 477 161 GLY N N 106.612 0.30 1 287 478 162 PHE H H 8.777 0.01 1 288 478 162 PHE N N 120.862 0.30 1 289 479 163 ASP H H 7.940 0.01 1 290 479 163 ASP N N 125.799 0.30 1 291 481 165 THR H H 8.300 0.01 1 292 481 165 THR N N 117.862 0.30 1 293 482 166 ASN H H 9.802 0.01 1 294 482 166 ASN N N 122.674 0.30 1 295 483 167 ARG H H 8.660 0.01 1 296 483 167 ARG N N 123.486 0.30 1 297 484 168 LEU H H 8.308 0.01 1 298 484 168 LEU N N 120.924 0.30 1 299 485 169 ASN H H 8.316 0.01 1 300 485 169 ASN N N 115.799 0.30 1 301 486 170 SER H H 7.213 0.01 1 302 486 170 SER N N 115.362 0.30 1 303 487 171 ALA H H 9.020 0.01 1 304 487 171 ALA N N 122.237 0.30 1 305 488 172 GLU H H 9.182 0.01 1 306 488 172 GLU N N 117.492 0.30 1 307 489 173 CYS H H 9.643 0.01 1 308 489 173 CYS N N 121.152 0.30 1 309 490 174 TYR H H 9.269 0.01 1 310 490 174 TYR N N 130.582 0.30 1 311 491 175 TYR H H 7.416 0.01 1 312 491 175 TYR N N 125.049 0.30 1 313 493 177 GLU H H 9.051 0.01 1 314 493 177 GLU N N 115.862 0.30 1 315 494 178 ARG H H 6.728 0.01 1 316 494 178 ARG N N 114.299 0.30 1 317 495 179 ASN H H 8.042 0.01 1 318 495 179 ASN N N 118.612 0.30 1 319 496 180 GLU H H 6.399 0.01 1 320 496 180 GLU N N 114.362 0.30 1 321 497 181 TRP H H 8.629 0.01 1 322 497 181 TRP N N 124.236 0.30 1 323 498 182 ARG H H 9.591 0.01 1 324 498 182 ARG N N 119.110 0.30 1 325 499 183 MET H H 8.793 0.01 1 326 499 183 MET N N 122.612 0.30 1 327 500 184 ILE H H 8.324 0.01 1 328 500 184 ILE N N 118.049 0.30 1 329 501 185 THR H H 7.753 0.01 1 330 501 185 THR N N 118.174 0.30 1 331 502 186 ALA H H 8.282 0.01 1 332 502 186 ALA N N 129.639 0.30 1 333 503 187 MET H H 7.861 0.01 1 334 503 187 MET N N 116.169 0.30 1 335 504 188 ASN H H 10.655 0.01 1 336 504 188 ASN N N 118.737 0.30 1 337 505 189 THR H H 7.627 0.01 1 338 505 189 THR N N 116.737 0.30 1 339 506 190 ILE H H 7.956 0.01 1 340 506 190 ILE N N 124.861 0.30 1 341 508 192 SER H H 8.793 0.01 1 342 508 192 SER N N 116.862 0.30 1 343 509 193 GLY H H 9.278 0.01 1 344 509 193 GLY N N 115.299 0.30 1 345 510 194 ALA H H 7.979 0.01 1 346 510 194 ALA N N 119.987 0.30 1 347 511 195 GLY H H 9.147 0.01 1 348 511 195 GLY N N 107.986 0.30 1 349 512 196 VAL H H 8.684 0.01 1 350 512 196 VAL N N 128.549 0.30 1 351 514 198 VAL H H 8.425 0.01 1 352 514 198 VAL N N 119.237 0.30 1 353 515 199 LEU H H 8.551 0.01 1 354 515 199 LEU N N 126.361 0.30 1 355 516 200 HIS H H 9.317 0.01 1 356 516 200 HIS N N 127.424 0.30 1 357 518 202 CYS H H 7.612 0.01 1 358 518 202 CYS N N 113.674 0.30 1 359 519 203 ILE H H 7.872 0.01 1 360 519 203 ILE N N 121.225 0.30 1 361 524 208 GLY H H 9.483 0.01 1 362 524 208 GLY N N 107.498 0.30 1 363 525 209 TYR H H 9.059 0.01 1 364 525 209 TYR N N 120.174 0.30 1 365 526 210 ASP H H 7.823 0.01 1 366 526 210 ASP N N 124.674 0.30 1 367 527 211 GLY H H 7.518 0.01 1 368 527 211 GLY N N 108.800 0.30 1 369 528 212 GLN H H 8.396 0.01 1 370 528 212 GLN N N 120.271 0.30 1 371 529 213 ASP H H 9.607 0.01 1 372 529 213 ASP N N 121.987 0.30 1 373 530 214 GLN H H 8.042 0.01 1 374 530 214 GLN N N 119.924 0.30 1 375 531 215 LEU H H 8.535 0.01 1 376 531 215 LEU N N 121.291 0.30 1 377 532 216 ASN H H 8.511 0.01 1 378 532 216 ASN N N 115.924 0.30 1 379 533 217 SER H H 7.432 0.01 1 380 533 217 SER N N 115.612 0.30 1 381 534 218 VAL H H 9.701 0.01 1 382 534 218 VAL N N 123.736 0.30 1 383 535 219 GLU H H 9.004 0.01 1 384 535 219 GLU N N 126.299 0.30 1 385 538 222 ASP H H 6.884 0.01 1 386 538 222 ASP N N 126.299 0.30 1 387 539 223 VAL H H 7.690 0.01 1 388 539 223 VAL N N 122.737 0.30 1 389 540 224 GLU H H 8.230 0.01 1 390 540 224 GLU N N 118.799 0.30 1 391 541 225 THR H H 7.236 0.01 1 392 541 225 THR N N 106.800 0.30 1 393 542 226 GLU H H 7.956 0.01 1 394 542 226 GLU N N 119.549 0.30 1 395 543 227 THR H H 6.704 0.01 1 396 543 227 THR N N 109.612 0.30 1 397 544 228 TRP H H 8.942 0.01 1 398 544 228 TRP N N 125.361 0.30 1 399 545 229 THR H H 9.143 0.01 1 400 545 229 THR N N 117.736 0.30 1 401 546 230 PHE H H 8.731 0.01 1 402 546 230 PHE N N 122.299 0.30 1 403 547 231 VAL H H 8.365 0.01 1 404 547 231 VAL N N 116.747 0.30 1 405 548 232 ALA H H 9.489 0.01 1 406 548 232 ALA N N 129.361 0.30 1 407 551 235 LYS H H 11.317 0.01 1 408 551 235 LYS N N 124.183 0.30 1 409 552 236 HIS H H 8.089 0.01 1 410 552 236 HIS N N 116.924 0.30 1 411 553 237 ARG H H 8.183 0.01 1 412 553 237 ARG N N 121.549 0.30 1 413 554 238 ARG H H 7.632 0.01 1 414 554 238 ARG N N 112.466 0.30 1 415 555 239 SER H H 8.777 0.01 1 416 555 239 SER N N 114.362 0.30 1 417 556 240 ALA H H 9.771 0.01 1 418 556 240 ALA N N 122.112 0.30 1 419 557 241 LEU H H 7.088 0.01 1 420 557 241 LEU N N 113.799 0.30 1 421 558 242 GLY H H 8.809 0.01 1 422 558 242 GLY N N 109.050 0.30 1 423 559 243 ILE H H 8.801 0.01 1 424 559 243 ILE N N 124.736 0.30 1 425 560 244 THR H H 9.497 0.01 1 426 560 244 THR N N 129.644 0.30 1 427 561 245 VAL H H 8.105 0.01 1 428 561 245 VAL N N 122.112 0.30 1 429 562 246 HIS H H 8.079 0.01 1 430 562 246 HIS N N 124.143 0.30 1 431 563 247 GLN H H 8.887 0.01 1 432 563 247 GLN N N 126.986 0.30 1 433 564 248 GLY H H 8.355 0.01 1 434 564 248 GLY N N 103.925 0.30 1 435 565 249 ARG H H 7.604 0.01 1 436 565 249 ARG N N 117.112 0.30 1 437 570 254 GLY H H 7.369 0.01 1 438 570 254 GLY N N 107.987 0.30 1 439 571 255 GLY H H 8.871 0.01 1 440 571 255 GLY N N 106.800 0.30 1 441 572 256 TYR H H 9.004 0.01 1 442 572 256 TYR N N 121.174 0.30 1 443 573 257 ASP H H 7.698 0.01 1 444 573 257 ASP N N 124.674 0.30 1 445 575 259 HIS H H 8.159 0.01 1 446 575 259 HIS N N 118.299 0.30 1 447 576 260 THR H H 9.442 0.01 1 448 576 260 THR N N 118.549 0.30 1 449 577 261 PHE H H 8.230 0.01 1 450 577 261 PHE N N 122.549 0.30 1 451 578 262 LEU H H 8.888 0.01 1 452 578 262 LEU N N 125.338 0.30 1 453 579 263 ASP H H 8.042 0.01 1 454 579 263 ASP N N 115.862 0.30 1 455 580 264 SER H H 6.822 0.01 1 456 580 264 SER N N 114.487 0.30 1 457 581 265 VAL H H 7.972 0.01 1 458 581 265 VAL N N 130.611 0.30 1 459 587 271 ASP H H 8.050 0.01 1 460 587 271 ASP N N 119.612 0.30 1 461 588 272 THR H H 6.704 0.01 1 462 588 272 THR N N 105.487 0.30 1 463 589 273 ASP H H 7.862 0.01 1 464 589 273 ASP N N 124.111 0.30 1 465 590 274 THR H H 6.556 0.01 1 466 590 274 THR N N 106.175 0.30 1 467 591 275 TRP H H 8.793 0.01 1 468 591 275 TRP N N 124.924 0.30 1 469 592 276 SER H H 9.122 0.01 1 470 592 276 SER N N 116.049 0.30 1 471 593 277 GLU H H 9.028 0.01 1 472 593 277 GLU N N 125.236 0.30 1 473 594 278 VAL H H 8.185 0.01 1 474 594 278 VAL N N 119.425 0.30 1 475 595 279 THR H H 7.588 0.01 1 476 595 279 THR N N 113.924 0.30 1 477 596 280 ARG H H 8.269 0.01 1 478 596 280 ARG N N 120.174 0.30 1 479 597 281 MET H H 9.169 0.01 1 480 597 281 MET N N 119.424 0.30 1 481 598 282 THR H H 8.511 0.01 1 482 598 282 THR N N 111.987 0.30 1 483 599 283 SER H H 6.516 0.01 1 484 599 283 SER N N 108.925 0.30 1 485 600 284 GLY H H 8.441 0.01 1 486 600 284 GLY N N 109.925 0.30 1 487 601 285 ARG H H 7.721 0.01 1 488 601 285 ARG N N 114.299 0.30 1 489 602 286 SER H H 9.098 0.01 1 490 602 286 SER N N 114.299 0.30 1 491 603 287 GLY H H 9.677 0.01 1 492 603 287 GLY N N 106.737 0.30 1 493 604 288 VAL H H 6.626 0.01 1 494 604 288 VAL N N 108.362 0.30 1 495 605 289 GLY H H 8.871 0.01 1 496 605 289 GLY N N 108.675 0.30 1 497 606 290 VAL H H 8.895 0.01 1 498 606 290 VAL N N 122.487 0.30 1 499 607 291 ALA H H 8.527 0.01 1 500 607 291 ALA N N 123.799 0.30 1 501 608 292 VAL H H 8.156 0.01 1 502 608 292 VAL N N 119.332 0.30 1 503 609 293 THR H H 8.339 0.01 1 504 609 293 THR N N 124.299 0.30 1 stop_ save_