data_16541 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Assignment of the Orphan Nuclear Receptor Nurr1 by NMR ; _BMRB_accession_number 16541 _BMRB_flat_file_name bmr16541.str _Entry_type original _Submission_date 2009-10-06 _Accession_date 2009-10-06 _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 Michiels Paul . . 2 Atkins Karen . . 3 Ludwig Christian . . 4 Whittaker Sara . . 5 vanDongen Maria . . 6 Gunther Ulrich . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 195 "13C chemical shifts" 566 "15N chemical shifts" 196 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-10-06 original author . stop_ _Original_release_date 2010-10-06 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Assignment of the orphan nuclear receptor Nurr1 by NMR.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20300892 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Michiels Paul . . 2 Atkins Karen . . 3 Ludwig Christian . . 4 Whittaker Sara . . 5 'van Dongen' Maria . . 6 Gunther Ulrich . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 4 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 101 _Page_last 105 _Year 2010 _Details . loop_ _Keyword NR4A2 Nurr1 'Orphan Nuclear Receptor' 'Parkinson's Disease' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Nurr1 monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label subunit_1 $Nurr1 stop_ _System_molecular_weight 28220 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Nurr1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Nurr1 _Molecular_mass . _Mol_thiol_state unknown _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 251 _Mol_residue_sequence ; GPLGSQEPSPPSPPVSLISA LVRAHVDSNPAMTSLDYSRF QANPDYQMSGDDTQHIQQFY DLLTGSMEIIRGWAEKIPGF ADLPKADQDLLFESAFLELF VLRLAYRSNPVEGKLIFCNG VVLHRLQCVRGFGEWIDSIV EFSSNLQNMNIDISAFSCIA ALAMVTERHGLKEPKRVEEL QNKIVNCLKDHVTFNNGGLN RPNYLSKLLGKLPELRTLCT QGLQRIFYLKLEDLVPPPAI IDKLFLDTLPF ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 348 GLY 2 349 PRO 3 350 LEU 4 351 GLY 5 352 SER 6 353 GLN 7 354 GLU 8 355 PRO 9 356 SER 10 357 PRO 11 358 PRO 12 359 SER 13 360 PRO 14 361 PRO 15 362 VAL 16 363 SER 17 364 LEU 18 365 ILE 19 366 SER 20 367 ALA 21 368 LEU 22 369 VAL 23 370 ARG 24 371 ALA 25 372 HIS 26 373 VAL 27 374 ASP 28 375 SER 29 376 ASN 30 377 PRO 31 378 ALA 32 379 MET 33 380 THR 34 381 SER 35 382 LEU 36 383 ASP 37 384 TYR 38 385 SER 39 386 ARG 40 387 PHE 41 388 GLN 42 389 ALA 43 390 ASN 44 391 PRO 45 392 ASP 46 393 TYR 47 394 GLN 48 395 MET 49 396 SER 50 397 GLY 51 398 ASP 52 399 ASP 53 400 THR 54 401 GLN 55 402 HIS 56 403 ILE 57 404 GLN 58 405 GLN 59 406 PHE 60 407 TYR 61 408 ASP 62 409 LEU 63 410 LEU 64 411 THR 65 412 GLY 66 413 SER 67 414 MET 68 415 GLU 69 416 ILE 70 417 ILE 71 418 ARG 72 419 GLY 73 420 TRP 74 421 ALA 75 422 GLU 76 423 LYS 77 424 ILE 78 425 PRO 79 426 GLY 80 427 PHE 81 428 ALA 82 429 ASP 83 430 LEU 84 431 PRO 85 432 LYS 86 433 ALA 87 434 ASP 88 435 GLN 89 436 ASP 90 437 LEU 91 438 LEU 92 439 PHE 93 440 GLU 94 441 SER 95 442 ALA 96 443 PHE 97 444 LEU 98 445 GLU 99 446 LEU 100 447 PHE 101 448 VAL 102 449 LEU 103 450 ARG 104 451 LEU 105 452 ALA 106 453 TYR 107 454 ARG 108 455 SER 109 456 ASN 110 457 PRO 111 458 VAL 112 459 GLU 113 460 GLY 114 461 LYS 115 462 LEU 116 463 ILE 117 464 PHE 118 465 CYS 119 466 ASN 120 467 GLY 121 468 VAL 122 469 VAL 123 470 LEU 124 471 HIS 125 472 ARG 126 473 LEU 127 474 GLN 128 475 CYS 129 476 VAL 130 477 ARG 131 478 GLY 132 479 PHE 133 480 GLY 134 481 GLU 135 482 TRP 136 483 ILE 137 484 ASP 138 485 SER 139 486 ILE 140 487 VAL 141 488 GLU 142 489 PHE 143 490 SER 144 491 SER 145 492 ASN 146 493 LEU 147 494 GLN 148 495 ASN 149 496 MET 150 497 ASN 151 498 ILE 152 499 ASP 153 500 ILE 154 501 SER 155 502 ALA 156 503 PHE 157 504 SER 158 505 CYS 159 506 ILE 160 507 ALA 161 508 ALA 162 509 LEU 163 510 ALA 164 511 MET 165 512 VAL 166 513 THR 167 514 GLU 168 515 ARG 169 516 HIS 170 517 GLY 171 518 LEU 172 519 LYS 173 520 GLU 174 521 PRO 175 522 LYS 176 523 ARG 177 524 VAL 178 525 GLU 179 526 GLU 180 527 LEU 181 528 GLN 182 529 ASN 183 530 LYS 184 531 ILE 185 532 VAL 186 533 ASN 187 534 CYS 188 535 LEU 189 536 LYS 190 537 ASP 191 538 HIS 192 539 VAL 193 540 THR 194 541 PHE 195 542 ASN 196 543 ASN 197 544 GLY 198 545 GLY 199 546 LEU 200 547 ASN 201 548 ARG 202 549 PRO 203 550 ASN 204 551 TYR 205 552 LEU 206 553 SER 207 554 LYS 208 555 LEU 209 556 LEU 210 557 GLY 211 558 LYS 212 559 LEU 213 560 PRO 214 561 GLU 215 562 LEU 216 563 ARG 217 564 THR 218 565 LEU 219 566 CYS 220 567 THR 221 568 GLN 222 569 GLY 223 570 LEU 224 571 GLN 225 572 ARG 226 573 ILE 227 574 PHE 228 575 TYR 229 576 LEU 230 577 LYS 231 578 LEU 232 579 GLU 233 580 ASP 234 581 LEU 235 582 VAL 236 583 PRO 237 584 PRO 238 585 PRO 239 586 ALA 240 587 ILE 241 588 ILE 242 589 ASP 243 590 LYS 244 591 LEU 245 592 PHE 246 593 LEU 247 594 ASP 248 595 THR 249 596 LEU 250 597 PRO 251 598 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-12 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 1OVL "Crystal Structure Of Nurr1 Lbd" 99.60 271 98.00 98.00 3.04e-178 DBJ BAA75666 "Nurr1 [Homo sapiens]" 99.60 598 98.80 98.80 9.52e-176 DBJ BAA77328 "T-cell nuclear receptor NOT (Nurr1) [Homo sapiens]" 99.60 598 98.80 98.80 9.52e-176 DBJ BAD97345 "nuclear receptor subfamily 4, group A, member 2 isoform a variant [Homo sapiens]" 99.60 598 98.80 98.80 9.41e-176 DBJ BAE34579 "unnamed protein product [Mus musculus]" 99.60 598 98.40 98.80 2.89e-175 DBJ BAF84145 "unnamed protein product [Homo sapiens]" 99.60 535 98.80 98.80 6.89e-176 EMBL CAA53518 "NOT [Homo sapiens]" 99.60 598 98.80 98.80 9.52e-176 EMBL CAH92832 "hypothetical protein [Pongo abelii]" 99.60 598 98.40 98.40 3.49e-174 GB AAA42058 "nuclear receptor [Rattus norvegicus]" 91.24 597 98.69 99.13 1.89e-160 GB AAB25138 "Nur-related factor 1 [Mus sp.]" 99.60 598 98.40 98.80 2.89e-175 GB AAB33999 "NGFI-B/nur77 beta-type transcription factor homolog [Homo sapiens]" 99.60 535 98.00 98.00 4.86e-173 GB AAC52143 "nuclear orphan receptor HZF-3 [Rattus norvegicus]" 99.60 598 98.40 98.80 2.86e-175 GB AAC53153 "steroid/thyroid hormone orphan nuclear receptor [Mus musculus]" 99.60 598 98.40 98.80 2.89e-175 REF NP_001069676 "nuclear receptor subfamily 4 group A member 2 [Bos taurus]" 99.60 598 98.40 98.40 3.75e-175 REF NP_001132981 "nuclear receptor subfamily 4 group A member 2 [Mus musculus]" 99.60 598 98.40 98.80 2.89e-175 REF NP_001177205 "nuclear receptor subfamily 4 group A member 2 [Sus scrofa]" 99.60 598 98.40 98.40 1.12e-174 REF NP_001253839 "nuclear receptor subfamily 4 group A member 2 [Macaca mulatta]" 99.60 598 98.80 98.80 8.08e-176 REF NP_006177 "nuclear receptor subfamily 4 group A member 2 [Homo sapiens]" 99.60 598 98.80 98.80 9.52e-176 SP P43354 "RecName: Full=Nuclear receptor subfamily 4 group A member 2; AltName: Full=Immediate-early response protein NOT; AltName: Full=" 99.60 598 98.80 98.80 9.52e-176 SP Q06219 "RecName: Full=Nuclear receptor subfamily 4 group A member 2; AltName: Full=NUR-related factor 1; AltName: Full=Orphan nuclear r" 99.60 598 98.40 98.80 2.89e-175 SP Q07917 "RecName: Full=Nuclear receptor subfamily 4 group A member 2; AltName: Full=NUR-related factor 1; AltName: Full=Nuclear orphan r" 99.60 598 98.40 98.80 2.82e-175 SP Q08E53 "RecName: Full=Nuclear receptor subfamily 4 group A member 2" 99.60 598 98.40 98.40 3.75e-175 SP Q5R5Y4 "RecName: Full=Nuclear receptor subfamily 4 group A member 2" 99.60 598 98.40 98.40 3.49e-174 TPG DAA32695 "TPA: nuclear receptor subfamily 4 group A member 2 [Bos taurus]" 99.60 598 98.40 98.40 3.75e-175 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Nurr1 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 $Nurr1 'recombinant technology' . Escherichia coli 'BL21 DE3' pGEX-6P1 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 $Nurr1 500 uM '[U-100% 13C; U-100% 15N; U-80% 2H]' H20 90 % 'natural abundance' D20 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2009 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CCPNMR_analysis _Saveframe_category software _Name ANALYSIS _Version '1.0 R15' loop_ _Vendor _Address _Electronic_address 'Vranken, Boucher, Stevens, Fogh, Pajon, Llinas, Ulrich, Markley, Ionides, Laue' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_gildor _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _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 $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HN(CO)CACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _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' 50 . mM pH 7.1 . pH pressure 1 . atm temperature 326.7 . 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 0.00 external indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 external direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 external indirect . . . 0.101329118 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_ _Software_label $NMRPipe $CCPNMR_analysis stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HN(CO)CA' '3D HN(CO)CACB' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name subunit_1 _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 1 348 1 GLY H H 7.71917 0.00475 1 2 348 1 GLY N N 110.91011 0.03580 1 3 349 2 PRO C C 177.15541 0 1 4 349 2 PRO CA C 62.87861 0 1 5 349 2 PRO CB C 29.02950 0 1 6 350 3 LEU H H 8.48273 0.00227 1 7 350 3 LEU C C 178.09064 0 1 8 350 3 LEU CA C 55.27421 0.01210 1 9 350 3 LEU CB C 41.59711 0.00222 1 10 350 3 LEU N N 122.80884 0.04728 1 11 351 4 GLY H H 8.37637 0.00139 1 12 351 4 GLY CA C 45.04212 0 1 13 351 4 GLY N N 110.47713 0.04362 1 14 353 6 GLN H H 8.42186 0.00280 1 15 353 6 GLN CA C 55.29268 0 1 16 353 6 GLN CB C 29.08966 0.03960 1 17 353 6 GLN N N 122.48918 0.04391 1 18 354 7 GLU H H 8.32776 0.00123 1 19 354 7 GLU CA C 54.22097 0 1 20 354 7 GLU CB C 30.37857 0 1 21 354 7 GLU N N 124.16445 0.07510 1 22 359 12 SER H H 8.03337 0.00176 1 23 359 12 SER CA C 54.72104 0 1 24 359 12 SER CB C 64.28465 0 1 25 359 12 SER N N 116.10820 0.10787 1 26 362 15 VAL H H 7.73524 0.00374 1 27 362 15 VAL C C 176.50256 0 1 28 362 15 VAL CA C 60.59564 0.02918 1 29 362 15 VAL CB C 30.58374 0 1 30 362 15 VAL N N 115.77764 0.05762 1 31 363 16 SER H H 7.26138 0.00148 1 32 363 16 SER C C 177.34481 0 1 33 363 16 SER CA C 65.48941 0 1 34 363 16 SER CB C 67.61414 0 1 35 363 16 SER N N 120.46969 0.04832 1 36 364 17 LEU H H 8.27192 0.00705 1 37 364 17 LEU C C 178.85064 0 1 38 364 17 LEU CA C 58.05813 0.01562 1 39 364 17 LEU CB C 40.48232 0 1 40 364 17 LEU N N 120.26312 0.04870 1 41 365 18 ILE H H 8.49759 0.00361 1 42 365 18 ILE C C 176.77258 0 1 43 365 18 ILE CA C 64.10121 0.02011 1 44 365 18 ILE CB C 37.45252 0.01831 1 45 365 18 ILE N N 118.15130 0.06160 1 46 366 19 SER H H 7.55295 0.00221 1 47 366 19 SER C C 177.47291 0 1 48 366 19 SER CA C 61.36695 0.03245 1 49 366 19 SER CB C 62.42110 0.08946 1 50 366 19 SER N N 117.81211 0.07190 1 51 367 20 ALA H H 8.03567 0.00348 1 52 367 20 ALA C C 181.31790 0 1 53 367 20 ALA CA C 54.51126 0 1 54 367 20 ALA CB C 18.55810 0.02357 1 55 367 20 ALA N N 125.74710 0.05579 1 56 368 21 LEU H H 8.54320 0.00424 1 57 368 21 LEU C C 180.40915 0 1 58 368 21 LEU CA C 57.89154 0.00565 1 59 368 21 LEU CB C 40.19159 0.04939 1 60 368 21 LEU N N 121.16823 0.06016 1 61 369 22 VAL H H 8.52112 0.00496 1 62 369 22 VAL C C 178.22388 0 1 63 369 22 VAL CA C 65.59396 0.02582 1 64 369 22 VAL CB C 31.48970 0.06557 1 65 369 22 VAL N N 124.17890 0.08379 1 66 370 23 ARG H H 8.22095 0.01875 1 67 370 23 ARG C C 177.91247 0 1 68 370 23 ARG CA C 58.82835 0.02421 1 69 370 23 ARG CB C 29.00275 0.02150 1 70 370 23 ARG N N 121.04480 0.10419 1 71 371 24 ALA H H 7.93946 0.00318 1 72 371 24 ALA C C 180.92237 0 1 73 371 24 ALA CA C 54.75400 0.00686 1 74 371 24 ALA CB C 17.50914 0 1 75 371 24 ALA N N 118.87304 0.11551 1 76 372 25 HIS H H 7.86661 0.00362 1 77 372 25 HIS C C 178.80242 0 1 78 372 25 HIS CA C 61.34501 0.06092 1 79 372 25 HIS CB C 31.63540 0.03435 1 80 372 25 HIS N N 118.80601 0.07753 1 81 373 26 VAL H H 9.52663 0.00278 1 82 373 26 VAL C C 179.73906 0 1 83 373 26 VAL CA C 66.93353 0.01456 1 84 373 26 VAL CB C 31.44965 0.05497 1 85 373 26 VAL N N 122.91788 0.04584 1 86 374 27 ASP H H 8.75764 0.00226 1 87 374 27 ASP C C 176.78011 0 1 88 374 27 ASP CA C 56.04571 0.02765 1 89 374 27 ASP CB C 39.81380 0.04402 1 90 374 27 ASP N N 118.08810 0.08099 1 91 375 28 SER H H 7.62441 0.00367 1 92 375 28 SER C C 173.09954 0 1 93 375 28 SER CA C 57.49448 0.00279 1 94 375 28 SER CB C 65.18318 0.00516 1 95 375 28 SER N N 111.70271 0.07646 1 96 376 29 ASN H H 7.29538 0.00254 1 97 376 29 ASN CA C 50.76411 0 1 98 376 29 ASN CB C 40.75697 0 1 99 376 29 ASN N N 123.59298 0.05323 1 100 377 30 PRO C C 176.31931 0 1 101 377 30 PRO CA C 61.91519 0 1 102 377 30 PRO CB C 30.72404 0 1 103 378 31 ALA H H 8.48885 0.00554 1 104 378 31 ALA CA C 51.22411 0 1 105 378 31 ALA CB C 18.52723 0 1 106 378 31 ALA N N 125.91574 0.06184 1 107 379 32 MET C C 178.26812 0 1 108 379 32 MET CA C 57.18199 0 1 109 379 32 MET CB C 32.02747 0 1 110 380 33 THR H H 7.48017 0.00401 1 111 380 33 THR C C 175.44306 0 1 112 380 33 THR CA C 61.99150 0.02244 1 113 380 33 THR CB C 68.62196 0.02674 1 114 380 33 THR N N 106.05041 0.06795 1 115 381 34 SER H H 7.77071 0.00283 1 116 381 34 SER C C 173.98311 0 1 117 381 34 SER CA C 57.18847 0.01793 1 118 381 34 SER CB C 63.88661 0.00126 1 119 381 34 SER N N 117.71447 0.06495 1 120 382 35 LEU H H 7.29566 0.00533 1 121 382 35 LEU C C 176.08941 0 1 122 382 35 LEU CA C 54.70781 0.08065 1 123 382 35 LEU CB C 41.05131 0.04530 1 124 382 35 LEU N N 121.43268 0.09022 1 125 383 36 ASP H H 8.49350 0.00755 1 126 383 36 ASP N N 120.74433 0.09660 1 127 384 37 TYR H H 9.23514 0.00105 1 128 384 37 TYR C C 178.23359 0 1 129 384 37 TYR CA C 59.40364 0.02688 1 130 384 37 TYR CB C 38.36764 0.04401 1 131 384 37 TYR N N 127.36165 0.04479 1 132 385 38 SER H H 9.00034 0.00306 1 133 385 38 SER C C 175.83236 0 1 134 385 38 SER CA C 62.69531 0.08230 1 135 385 38 SER CB C 63.32586 0.03065 1 136 385 38 SER N N 118.88392 0.04721 1 137 386 39 ARG H H 8.88420 0.00168 1 138 386 39 ARG C C 176.41885 0 1 139 386 39 ARG CA C 54.90887 0.01671 1 140 386 39 ARG CB C 30.64911 0 1 141 386 39 ARG N N 120.82174 0.04646 1 142 387 40 PHE H H 7.59678 0.00258 1 143 387 40 PHE C C 175.05471 0 1 144 387 40 PHE CA C 59.34430 0.03281 1 145 387 40 PHE CB C 39.26984 0.04632 1 146 387 40 PHE N N 123.49571 0.05458 1 147 388 41 GLN H H 7.50726 0.00212 1 148 388 41 GLN C C 172.50487 0 1 149 388 41 GLN CA C 54.43612 0.02333 1 150 388 41 GLN CB C 30.57617 0.02767 1 151 388 41 GLN N N 127.78764 0.07007 1 152 389 42 ALA H H 8.00360 0.00261 1 153 389 42 ALA C C 176.80483 0 1 154 389 42 ALA CA C 52.07094 0.03841 1 155 389 42 ALA CB C 18.52767 0.06985 1 156 389 42 ALA N N 124.68377 0.04829 1 157 390 43 ASN H H 7.91530 0.00321 1 158 390 43 ASN CA C 50.34719 0 1 159 390 43 ASN CB C 38.81732 0 1 160 390 43 ASN N N 115.03411 0.07900 1 161 394 47 GLN H H 8.03234 0.02218 1 162 394 47 GLN CA C 56.05171 0.04442 1 163 394 47 GLN CB C 28.80272 0.01135 1 164 394 47 GLN N N 121.45606 0.12865 1 165 395 48 MET H H 8.23253 0.00377 1 166 395 48 MET C C 176.30934 0 1 167 395 48 MET CA C 55.40497 0.09470 1 168 395 48 MET N N 120.65186 0.06831 1 169 396 49 SER H H 8.13202 0.00338 1 170 396 49 SER CA C 58.14998 0 1 171 396 49 SER CB C 63.93739 0 1 172 396 49 SER N N 117.05970 0.05762 1 173 397 50 GLY H H 8.37489 0.00711 1 174 397 50 GLY CA C 46.19831 0 1 175 397 50 GLY N N 105.65121 0.05951 1 176 398 51 ASP C C 176.82731 0 1 177 398 51 ASP CA C 53.29599 0 1 178 398 51 ASP CB C 41.35251 0 1 179 399 52 ASP H H 8.69129 0.00236 1 180 399 52 ASP C C 177.98487 0 1 181 399 52 ASP CA C 56.74474 0.01979 1 182 399 52 ASP CB C 40.72240 0.01928 1 183 399 52 ASP N N 121.95002 0.08003 1 184 400 53 THR H H 8.36669 0.00264 1 185 400 53 THR CA C 66.51124 0 1 186 400 53 THR CB C 68.12298 0.08010 1 187 400 53 THR N N 114.11628 0.09512 1 188 401 54 GLN H H 8.10439 0.00126 1 189 401 54 GLN C C 178.64958 0 1 190 401 54 GLN CA C 58.42616 0.00493 1 191 401 54 GLN CB C 27.77138 0 1 192 401 54 GLN N N 120.69145 0.07375 1 193 402 55 HIS H H 7.51737 0.00409 1 194 402 55 HIS C C 178.69240 0 1 195 402 55 HIS CA C 59.34508 0.00483 1 196 402 55 HIS CB C 30.60110 0.05056 1 197 402 55 HIS N N 119.65819 0.03083 1 198 403 56 ILE H H 8.10657 0.00319 1 199 403 56 ILE C C 176.96053 0 1 200 403 56 ILE CA C 64.64893 0.04732 1 201 403 56 ILE CB C 37.56805 0 1 202 403 56 ILE N N 122.84051 0.05322 1 203 404 57 GLN H H 8.22094 0.00211 1 204 404 57 GLN C C 177.69688 0 1 205 404 57 GLN CA C 58.45974 0.00634 1 206 404 57 GLN CB C 28.06973 0.06837 1 207 404 57 GLN N N 118.89563 0.08241 1 208 405 58 GLN H H 7.90360 0.00200 1 209 405 58 GLN CA C 58.70393 0.00620 1 210 405 58 GLN CB C 29.13646 0 1 211 405 58 GLN N N 117.27521 0.07129 1 212 406 59 PHE H H 7.35945 0.00235 1 213 406 59 PHE CA C 60.02457 0.05207 1 214 406 59 PHE N N 120.92418 0.06520 1 215 407 60 TYR H H 8.05820 0.00170 1 216 407 60 TYR C C 178.61501 0 1 217 407 60 TYR CA C 58.20678 0.02538 1 218 407 60 TYR CB C 35.74857 0 1 219 407 60 TYR N N 118.13869 0.07443 1 220 408 61 ASP H H 8.99169 0.00130 1 221 408 61 ASP C C 180.44327 0 1 222 408 61 ASP CA C 56.80662 0.00880 1 223 408 61 ASP CB C 39.66023 0.05085 1 224 408 61 ASP N N 120.36801 0.05539 1 225 409 62 LEU H H 8.14694 0.00303 1 226 409 62 LEU C C 179.79189 0 1 227 409 62 LEU CA C 57.77575 0.00151 1 228 409 62 LEU CB C 40.93435 0 1 229 409 62 LEU N N 123.93452 0.05784 1 230 410 63 LEU H H 7.62382 0.00256 1 231 410 63 LEU C C 179.62512 0 1 232 410 63 LEU CA C 58.37583 0.04179 1 233 410 63 LEU CB C 41.87626 0 1 234 410 63 LEU N N 120.48898 0.10396 1 235 411 64 THR H H 9.04710 0.00151 1 236 411 64 THR C C 178.95757 0 1 237 411 64 THR CA C 65.89337 0.00567 1 238 411 64 THR CB C 67.82675 0.00198 1 239 411 64 THR N N 112.57954 0.05920 1 240 412 65 GLY H H 8.58828 0.00207 1 241 412 65 GLY C C 176.10856 0 1 242 412 65 GLY CA C 46.18015 0.00228 1 243 412 65 GLY N N 111.02644 0.07567 1 244 413 66 SER H H 7.77602 0.00142 1 245 413 66 SER C C 175.58702 0 1 246 413 66 SER CA C 61.54702 0.04184 1 247 413 66 SER CB C 63.60947 0.06098 1 248 413 66 SER N N 115.49527 0.05638 1 249 414 67 MET H H 8.03948 0.00578 1 250 414 67 MET CA C 60.57890 0 1 251 414 67 MET CB C 32.28711 0 1 252 414 67 MET N N 123.20467 0.06251 1 253 416 69 ILE C C 177.61741 0 1 254 417 70 ILE H H 8.11246 0.00421 1 255 417 70 ILE C C 178.10238 0 1 256 417 70 ILE CA C 65.76692 0.02584 1 257 417 70 ILE CB C 37.04533 0.04764 1 258 417 70 ILE N N 125.00932 0.05592 1 259 418 71 ARG H H 8.74319 0.00232 1 260 418 71 ARG CA C 58.93882 0.01368 1 261 418 71 ARG CB C 28.19028 0.02088 1 262 418 71 ARG N N 124.03708 0.05289 1 263 419 72 GLY H H 7.70645 0.00450 1 264 419 72 GLY C C 176.52007 0 1 265 419 72 GLY CA C 46.52703 0.02136 1 266 419 72 GLY N N 105.40746 0.06607 1 267 420 73 TRP H H 7.48601 0.01812 1 268 420 73 TRP CA C 61.11339 0 1 269 420 73 TRP CB C 26.79619 0 1 270 420 73 TRP N N 122.54378 0.04679 1 271 421 74 ALA C C 178.33765 0 1 272 421 74 ALA CA C 53.84364 0 1 273 421 74 ALA CB C 17.37970 0 1 274 422 75 GLU H H 7.46820 0.00224 1 275 422 75 GLU C C 178.12872 0 1 276 422 75 GLU CA C 57.63882 0.01334 1 277 422 75 GLU CB C 28.94511 0.00631 1 278 422 75 GLU N N 110.59821 0.04704 1 279 423 76 LYS H H 7.41178 0.00393 1 280 423 76 LYS C C 176.84991 0 1 281 423 76 LYS CA C 55.53571 0.02571 1 282 423 76 LYS CB C 32.51518 0.01054 1 283 423 76 LYS N N 119.48347 0.07115 1 284 424 77 ILE H H 7.31442 0.00306 1 285 424 77 ILE CA C 58.34807 0 1 286 424 77 ILE CB C 36.08934 0 1 287 424 77 ILE N N 124.63344 0.06303 1 288 425 78 PRO C C 175.73057 0 1 289 425 78 PRO CA C 64.26147 0 1 290 425 78 PRO CB C 30.88685 0 1 291 426 79 GLY H H 8.47867 0.00333 1 292 426 79 GLY C C 176.64048 0 1 293 426 79 GLY CA C 44.97795 0.00234 1 294 426 79 GLY N N 111.90544 0.09846 1 295 427 80 PHE H H 8.16910 0.01600 1 296 427 80 PHE C C 176.64871 0 1 297 427 80 PHE CA C 61.80627 0.00423 1 298 427 80 PHE CB C 40.14274 0.02482 1 299 427 80 PHE N N 125.33395 0.11761 1 300 428 81 ALA H H 8.44963 0.00347 1 301 428 81 ALA C C 177.11777 0 1 302 428 81 ALA CA C 52.68454 0.01619 1 303 428 81 ALA CB C 17.83935 0.00442 1 304 428 81 ALA N N 116.31441 0.04846 1 305 429 82 ASP H H 6.86561 0.00605 1 306 429 82 ASP CA C 53.78046 0.03712 1 307 429 82 ASP CB C 41.49588 0 1 308 429 82 ASP N N 114.50779 0.06883 1 309 430 83 LEU H H 7.97747 0.00328 1 310 430 83 LEU CA C 57.98563 0.00700 1 311 430 83 LEU N N 121.66678 0.07111 1 312 431 84 PRO C C 178.08695 0 1 313 432 85 LYS H H 8.88129 0.00532 1 314 432 85 LYS C C 177.59786 0 1 315 432 85 LYS CA C 59.28478 0.01787 1 316 432 85 LYS CB C 30.88503 0.03137 1 317 432 85 LYS N N 128.46765 0.05233 1 318 433 86 ALA H H 8.70016 0.00162 1 319 433 86 ALA C C 180.60258 0 1 320 433 86 ALA CA C 54.62540 0.01424 1 321 433 86 ALA CB C 18.15336 0.02921 1 322 433 86 ALA N N 117.58616 0.08632 1 323 434 87 ASP H H 6.94822 0.00139 1 324 434 87 ASP C C 177.94959 0 1 325 434 87 ASP CA C 56.74360 0.04683 1 326 434 87 ASP CB C 39.83765 0.04704 1 327 434 87 ASP N N 118.48545 0.07040 1 328 435 88 GLN H H 7.86520 0.00221 1 329 435 88 GLN C C 178.66160 0 1 330 435 88 GLN CA C 59.00233 0.02229 1 331 435 88 GLN CB C 28.48313 0.01587 1 332 435 88 GLN N N 120.36300 0.06871 1 333 436 89 ASP H H 8.11891 0.00411 1 334 436 89 ASP C C 177.57353 0 1 335 436 89 ASP CA C 57.46634 0.01156 1 336 436 89 ASP CB C 39.61679 0.01425 1 337 436 89 ASP N N 117.64290 0.05376 1 338 437 90 LEU H H 7.83913 0.00522 1 339 437 90 LEU C C 181.45637 0 1 340 437 90 LEU CA C 58.13776 0.03820 1 341 437 90 LEU CB C 41.98144 0.04069 1 342 437 90 LEU N N 121.38238 0.06813 1 343 438 91 LEU H H 9.11482 0.00242 1 344 438 91 LEU C C 180.46752 0 1 345 438 91 LEU CA C 57.63605 0.03621 1 346 438 91 LEU CB C 40.73636 0.02862 1 347 438 91 LEU N N 121.09426 0.04102 1 348 439 92 PHE H H 8.77686 0.00226 1 349 439 92 PHE C C 176.52856 0 1 350 439 92 PHE CA C 62.44730 0.07121 1 351 439 92 PHE CB C 39.43635 0 1 352 439 92 PHE N N 120.47113 0.05111 1 353 440 93 GLU H H 9.15086 0.00203 1 354 440 93 GLU C C 179.68366 0 1 355 440 93 GLU CA C 59.64871 0.00546 1 356 440 93 GLU CB C 28.49153 0.05578 1 357 440 93 GLU N N 117.85253 0.04044 1 358 441 94 SER H H 8.06406 0.00132 1 359 441 94 SER C C 174.44414 0 1 360 441 94 SER CA C 61.48787 0.01873 1 361 441 94 SER CB C 63.27233 0.00396 1 362 441 94 SER N N 111.03597 0.03905 1 363 442 95 ALA H H 7.25785 0.00316 1 364 442 95 ALA C C 177.19522 0 1 365 442 95 ALA CA C 51.23902 0.03597 1 366 442 95 ALA CB C 20.34089 0.01389 1 367 442 95 ALA N N 119.65806 0.07742 1 368 443 96 PHE H H 7.57817 0.00328 1 369 443 96 PHE C C 175.16826 0 1 370 443 96 PHE CA C 62.52029 0.01026 1 371 443 96 PHE CB C 37.98992 0.02206 1 372 443 96 PHE N N 121.14047 0.06294 1 373 444 97 LEU H H 8.69395 0.00400 1 374 444 97 LEU CA C 57.83151 0.02034 1 375 444 97 LEU CB C 41.09135 0.05483 1 376 444 97 LEU N N 119.45944 0.08657 1 377 445 98 GLU H H 7.92853 0.00125 1 378 445 98 GLU N N 118.84842 0.09001 1 379 447 100 PHE H H 8.66832 0.01565 1 380 447 100 PHE C C 176.83950 0 1 381 447 100 PHE CA C 61.35579 0 1 382 447 100 PHE CB C 41.47932 0 1 383 447 100 PHE N N 121.58657 0.16394 1 384 448 101 VAL H H 8.44069 0.00343 1 385 448 101 VAL C C 177.15128 0 1 386 448 101 VAL CA C 66.36844 0.03052 1 387 448 101 VAL CB C 31.01121 0 1 388 448 101 VAL N N 118.38369 0.04192 1 389 449 102 LEU H H 8.87353 0.00218 1 390 449 102 LEU C C 178.82424 0 1 391 449 102 LEU CA C 58.52952 0.03663 1 392 449 102 LEU CB C 41.32965 0.00859 1 393 449 102 LEU N N 121.93366 0.08093 1 394 450 103 ARG H H 8.39608 0.00326 1 395 450 103 ARG C C 179.48366 0 1 396 450 103 ARG CA C 59.24329 0.00827 1 397 450 103 ARG CB C 30.00311 0.07875 1 398 450 103 ARG N N 116.18388 0.07823 1 399 451 104 LEU H H 7.57650 0.00166 1 400 451 104 LEU C C 180.04925 0 1 401 451 104 LEU CA C 57.66996 0.00376 1 402 451 104 LEU CB C 41.84236 0 1 403 451 104 LEU N N 121.44656 0.04043 1 404 452 105 ALA H H 9.10002 0.00297 1 405 452 105 ALA C C 179.11733 0 1 406 452 105 ALA CA C 54.36046 0.02353 1 407 452 105 ALA CB C 18.50131 0.03886 1 408 452 105 ALA N N 122.26504 0.06661 1 409 453 106 TYR H H 8.02732 0.00818 1 410 453 106 TYR C C 175.47304 0 1 411 453 106 TYR CA C 60.07105 0.00102 1 412 453 106 TYR CB C 39.38680 0.05652 1 413 453 106 TYR N N 117.72185 0.11793 1 414 454 107 ARG H H 7.12100 0.00145 1 415 454 107 ARG C C 176.79411 0 1 416 454 107 ARG CA C 56.01708 0.00654 1 417 454 107 ARG CB C 32.27707 0.07961 1 418 454 107 ARG N N 114.18645 0.05040 1 419 455 108 SER H H 6.78402 0.00367 1 420 455 108 SER C C 169.97110 0 1 421 455 108 SER CA C 60.86125 0.05026 1 422 455 108 SER CB C 62.84896 0.00619 1 423 455 108 SER N N 114.18354 0.04898 1 424 456 109 ASN H H 8.37277 0.00291 1 425 456 109 ASN CA C 49.17445 0 1 426 456 109 ASN CB C 38.74253 0 1 427 456 109 ASN N N 115.86668 0.07272 1 428 457 110 PRO C C 178.01077 0 1 429 457 110 PRO CA C 64.51499 0 1 430 457 110 PRO CB C 32.07966 0 1 431 458 111 VAL H H 7.73799 0.00191 1 432 458 111 VAL C C 177.88589 0 1 433 458 111 VAL CA C 65.44780 0.00303 1 434 458 111 VAL CB C 30.97216 0.04228 1 435 458 111 VAL N N 120.98111 0.05998 1 436 459 112 GLU H H 7.01769 0.00297 1 437 459 112 GLU C C 176.43464 0 1 438 459 112 GLU CA C 55.83916 0.03556 1 439 459 112 GLU CB C 30.57737 0.07844 1 440 459 112 GLU N N 116.50307 0.06607 1 441 460 113 GLY H H 7.64671 0.00340 1 442 460 113 GLY C C 172.15928 0 1 443 460 113 GLY CA C 45.54957 0.00425 1 444 460 113 GLY N N 107.53588 0.06712 1 445 461 114 LYS H H 7.34128 0.00312 1 446 461 114 LYS C C 173.39679 0 1 447 461 114 LYS CA C 55.96158 0.04088 1 448 461 114 LYS CB C 34.21003 0.01967 1 449 461 114 LYS N N 118.37332 0.03933 1 450 462 115 LEU H H 9.02124 0.00320 1 451 462 115 LEU CA C 52.45626 0.01583 1 452 462 115 LEU CB C 40.59651 0 1 453 462 115 LEU N N 129.50476 0.08635 1 454 463 116 ILE H H 7.36499 0.00420 1 455 463 116 ILE CA C 60.06359 0 1 456 463 116 ILE N N 121.12480 0.09367 1 457 464 118 CYS C C 174.95866 0 1 458 464 118 CYS CB C 29.13592 0 1 459 466 119 ASN H H 7.65849 0.00255 1 460 466 119 ASN C C 176.16155 0 1 461 466 119 ASN CA C 51.70841 0.01463 1 462 466 119 ASN CB C 36.68970 0.00408 1 463 466 119 ASN N N 111.19085 0.04890 1 464 467 120 GLY H H 8.26948 0.00359 1 465 467 120 GLY C C 172.49831 0 1 466 467 120 GLY CA C 44.61445 0.02067 1 467 467 120 GLY N N 108.21343 0.06178 1 468 468 121 VAL H H 7.06361 0.01296 1 469 468 121 VAL C C 174.50286 0 1 470 468 121 VAL CA C 64.44525 0.00633 1 471 468 121 VAL CB C 31.75488 0.00908 1 472 468 121 VAL N N 121.16668 0.13010 1 473 469 122 VAL H H 7.20523 0.00317 1 474 469 122 VAL C C 176.02855 0 1 475 469 122 VAL CA C 60.19822 0.00635 1 476 469 122 VAL CB C 32.64225 0.05810 1 477 469 122 VAL N N 126.38657 0.04228 1 478 470 123 LEU H H 9.07951 0.00249 1 479 470 123 LEU C C 175.20617 0 1 480 470 123 LEU CA C 53.03330 0.02045 1 481 470 123 LEU CB C 47.59149 0.00873 1 482 470 123 LEU N N 125.33383 0.06599 1 483 471 124 HIS H H 9.69710 0.00341 1 484 471 124 HIS C C 178.54140 0 1 485 471 124 HIS CA C 57.37208 0.04720 1 486 471 124 HIS CB C 32.39603 0.02809 1 487 471 124 HIS N N 123.09208 0.08952 1 488 472 125 ARG H H 8.56082 0.00271 1 489 472 125 ARG C C 176.12497 0 1 490 472 125 ARG CA C 60.39079 0.02022 1 491 472 125 ARG CB C 29.45582 0 1 492 472 125 ARG N N 129.49428 0.07133 1 493 473 126 LEU H H 7.45943 0.01484 1 494 473 126 LEU CA C 57.54088 0 1 495 473 126 LEU N N 123.68590 0.11821 1 496 475 128 CYS CB C 29.25675 0 1 497 476 129 VAL CB C 30.70342 0 1 498 477 130 ARG CA C 58.67074 0 1 499 477 130 ARG CB C 28.68805 0 1 500 486 139 ILE C C 177.54423 0 1 501 486 139 ILE CA C 65.89388 0 1 502 486 139 ILE CB C 36.91678 0 1 503 487 140 VAL H H 8.32521 0.00532 1 504 487 140 VAL C C 177.57353 0 1 505 487 140 VAL CA C 67.37361 0.06208 1 506 487 140 VAL CB C 30.52736 0 1 507 487 140 VAL N N 121.74896 0.05747 1 508 488 141 GLU H H 7.85745 0.01687 1 509 488 141 GLU CA C 59.29200 0.02485 1 510 488 141 GLU CB C 29.08934 0 1 511 488 141 GLU N N 121.33980 0.09448 1 512 489 142 PHE H H 8.00622 0.00129 1 513 489 142 PHE C C 177.53290 0 1 514 489 142 PHE CA C 61.09698 0.00685 1 515 489 142 PHE CB C 39.40461 0.00538 1 516 489 142 PHE N N 121.39653 0.04943 1 517 490 143 SER H H 8.72651 0.00395 1 518 490 143 SER C C 176.77216 0 1 519 490 143 SER CA C 61.90831 0.01702 1 520 490 143 SER N N 114.17055 0.04732 1 521 491 144 SER H H 8.52420 0.00508 1 522 491 144 SER C C 176.54549 0 1 523 491 144 SER CA C 61.92068 0.03348 1 524 491 144 SER CB C 62.86914 0 1 525 491 144 SER N N 115.99691 0.09025 1 526 492 145 ASN H H 8.00836 0.00379 1 527 492 145 ASN C C 178.08766 0 1 528 492 145 ASN CA C 55.90754 0.01104 1 529 492 145 ASN CB C 37.89323 0.02528 1 530 492 145 ASN N N 119.82904 0.04627 1 531 493 146 LEU H H 8.46182 0.01137 1 532 493 146 LEU C C 175.61542 0 1 533 493 146 LEU CA C 57.55065 0.02470 1 534 493 146 LEU CB C 41.95166 0.01416 1 535 493 146 LEU N N 121.31788 0.11456 1 536 494 147 GLN H H 8.62688 0.00449 1 537 494 147 GLN C C 179.43881 0 1 538 494 147 GLN CA C 58.82305 0.01021 1 539 494 147 GLN CB C 26.41646 0.08691 1 540 494 147 GLN N N 119.14634 0.03159 1 541 495 148 ASN H H 7.94270 0.00255 1 542 495 148 ASN C C 176.17391 0 1 543 495 148 ASN CA C 54.47091 0.03037 1 544 495 148 ASN CB C 38.06363 0.02215 1 545 495 148 ASN N N 118.30066 0.09614 1 546 496 149 MET H H 7.35854 0.00202 1 547 496 149 MET C C 176.05243 0 1 548 496 149 MET CA C 57.00153 0.01296 1 549 496 149 MET CB C 33.57506 0.00894 1 550 496 149 MET N N 116.68823 0.07495 1 551 497 150 ASN H H 7.95274 0.00162 1 552 497 150 ASN C C 173.93141 0 1 553 497 150 ASN CA C 54.13591 0.00959 1 554 497 150 ASN CB C 36.76179 0.02557 1 555 497 150 ASN N N 117.69746 0.06251 1 556 498 151 ILE H H 9.28581 0.00126 1 557 498 151 ILE C C 177.46054 0 1 558 498 151 ILE CA C 61.55875 0.02333 1 559 498 151 ILE CB C 38.49165 0.04810 1 560 498 151 ILE N N 122.04258 0.03990 1 561 499 152 ASP H H 8.71462 0.00235 1 562 499 152 ASP C C 180.51897 0 1 563 499 152 ASP CA C 53.34745 0.01367 1 564 499 152 ASP CB C 41.14660 0.00299 1 565 499 152 ASP N N 131.07792 0.06741 1 566 500 153 ILE H H 8.63075 0.00476 1 567 500 153 ILE CA C 64.07001 0.00868 1 568 500 153 ILE CB C 37.79653 0 1 569 500 153 ILE N N 119.18281 0.06027 1 570 501 154 SER H H 7.99711 0.00630 1 571 501 154 SER C C 175.26929 0 1 572 501 154 SER CA C 62.23017 0.03343 1 573 501 154 SER CB C 60.87846 0.05272 1 574 501 154 SER N N 121.63114 0.15083 1 575 502 155 ALA H H 8.38676 0.00556 1 576 502 155 ALA C C 180.23677 0 1 577 502 155 ALA CA C 54.73178 0.00836 1 578 502 155 ALA CB C 17.94783 0.08583 1 579 502 155 ALA N N 124.84863 0.04161 1 580 503 156 PHE H H 8.93328 0.00557 1 581 503 156 PHE C C 176.03844 0 1 582 503 156 PHE CA C 62.49632 0.02085 1 583 503 156 PHE CB C 38.99670 0.02712 1 584 503 156 PHE N N 118.99437 0.07913 1 585 504 157 SER H H 8.18729 0.00219 1 586 504 157 SER C C 177.30022 0 1 587 504 157 SER CA C 62.90886 0.05613 1 588 504 157 SER CB C 61.77183 0 1 589 504 157 SER N N 114.47612 0.09668 1 590 505 158 CYS H H 7.10405 0.00254 1 591 505 158 CYS C C 176.04936 0 1 592 505 158 CYS CA C 62.81286 0.02629 1 593 505 158 CYS CB C 29.05417 0.01746 1 594 505 158 CYS N N 117.83564 0.06322 1 595 506 159 ILE H H 7.78117 0.00300 1 596 506 159 ILE C C 176.62542 0 1 597 506 159 ILE CA C 63.98407 0.01671 1 598 506 159 ILE CB C 36.46486 0.02023 1 599 506 159 ILE N N 119.79223 0.08745 1 600 507 160 ALA H H 8.15184 0.00340 1 601 507 160 ALA C C 178.53839 0 1 602 507 160 ALA CA C 54.55966 0.02842 1 603 507 160 ALA CB C 16.29198 0.03789 1 604 507 160 ALA N N 120.57293 0.07040 1 605 508 161 ALA H H 6.76547 0.00156 1 606 508 161 ALA C C 179.76274 0 1 607 508 161 ALA CA C 55.47937 0.00401 1 608 508 161 ALA CB C 18.33341 0.00236 1 609 508 161 ALA N N 116.31243 0.04284 1 610 509 162 LEU H H 8.15437 0.00116 1 611 509 162 LEU C C 177.54693 0 1 612 509 162 LEU CA C 56.23124 0.01882 1 613 509 162 LEU CB C 41.27741 0.00265 1 614 509 162 LEU N N 118.78661 0.05934 1 615 510 163 ALA H H 7.71238 0.02232 1 616 510 163 ALA C C 177.37361 0 1 617 510 163 ALA CA C 53.51238 0.02357 1 618 510 163 ALA CB C 16.36954 0.02636 1 619 510 163 ALA N N 121.16631 0.14355 1 620 511 164 MET H H 7.02361 0.00413 1 621 511 164 MET C C 176.52561 0 1 622 511 164 MET CA C 55.53829 0.01173 1 623 511 164 MET CB C 34.81999 0.04806 1 624 511 164 MET N N 112.63433 0.06026 1 625 512 165 VAL H H 9.02889 0.00608 1 626 512 165 VAL C C 170.72645 0 1 627 512 165 VAL CA C 62.52049 0.03036 1 628 512 165 VAL CB C 28.98834 6.59811E-04 1 629 512 165 VAL N N 122.09301 0.10686 1 630 513 166 THR H H 6.96080 0.00394 1 631 513 166 THR C C 171.05115 0 1 632 513 166 THR CA C 58.91843 0.00200 1 633 513 166 THR CB C 69.19870 0.07253 1 634 513 166 THR N N 118.83324 0.05535 1 635 514 167 GLU H H 7.89929 0.00259 1 636 514 167 GLU C C 176.40691 0 1 637 514 167 GLU CA C 58.21715 0.01400 1 638 514 167 GLU CB C 29.15825 0.03424 1 639 514 167 GLU N N 122.31356 0.08965 1 640 515 168 ARG H H 6.66587 0.00385 1 641 515 168 ARG CA C 52.30102 0 1 642 515 168 ARG CB C 33.73412 0 1 643 515 168 ARG N N 121.37382 0.08878 1 644 518 171 LEU CA C 53.91635 0 1 645 521 174 PRO CA C 65.12017 0 1 646 521 174 PRO CB C 30.82929 0 1 647 522 175 LYS H H 8.66601 0.00349 1 648 522 175 LYS C C 179.51496 0 1 649 522 175 LYS CA C 58.39852 0.04985 1 650 522 175 LYS CB C 30.75046 0.01220 1 651 522 175 LYS N N 119.35235 0.06448 1 652 523 176 ARG H H 7.35268 0.00492 1 653 523 176 ARG C C 179.94777 0 1 654 523 176 ARG CA C 58.38258 0 1 655 523 176 ARG CB C 29.77798 0.03810 1 656 523 176 ARG N N 118.41526 0.05919 1 657 524 177 VAL H H 7.12435 0.01088 1 658 524 177 VAL C C 178.39576 0 1 659 524 177 VAL CA C 66.75611 0.00785 1 660 524 177 VAL CB C 30.97902 0 1 661 524 177 VAL N N 121.24929 0.10957 1 662 525 178 GLU H H 8.01099 0.00421 1 663 525 178 GLU C C 178.58320 0 1 664 525 178 GLU CA C 59.24577 0.06542 1 665 525 178 GLU CB C 29.41854 0 1 666 525 178 GLU N N 121.49354 0.05450 1 667 526 179 GLU H H 7.99964 0.00386 1 668 526 179 GLU C C 179.25820 0 1 669 526 179 GLU CA C 53.41029 0 1 670 526 179 GLU CB C 29.15830 0.01741 1 671 526 179 GLU N N 118.43946 0.08103 1 672 527 180 LEU H H 7.48460 0.00342 1 673 527 180 LEU C C 178.02207 0 1 674 527 180 LEU CA C 57.58599 0.01512 1 675 527 180 LEU CB C 40.84606 0.04092 1 676 527 180 LEU N N 122.15470 0.05186 1 677 528 181 GLN H H 8.80855 0.01755 1 678 528 181 GLN C C 177.95793 0 1 679 528 181 GLN CA C 59.47331 0.04490 1 680 528 181 GLN CB C 28.92047 0.01021 1 681 528 181 GLN N N 120.56961 0.08582 1 682 529 182 ASN H H 8.43964 0.00318 1 683 529 182 ASN C C 178.12205 0 1 684 529 182 ASN CA C 55.93657 0.03591 1 685 529 182 ASN CB C 37.84750 0.01879 1 686 529 182 ASN N N 117.06246 0.05471 1 687 530 183 LYS H H 7.96561 0.00285 1 688 530 183 LYS C C 180.00871 0 1 689 530 183 LYS CA C 59.78113 0.04762 1 690 530 183 LYS CB C 32.20928 0.02895 1 691 530 183 LYS N N 120.76559 0.05959 1 692 531 184 ILE H H 8.14776 0.00272 1 693 531 184 ILE C C 178.00246 0 1 694 531 184 ILE CA C 65.56629 0.00506 1 695 531 184 ILE CB C 37.60009 0.02926 1 696 531 184 ILE N N 121.69503 0.09030 1 697 532 185 VAL H H 8.90202 0.01259 1 698 532 185 VAL C C 178.04701 0 1 699 532 185 VAL CA C 67.16599 0.01560 1 700 532 185 VAL CB C 30.92950 0.04913 1 701 532 185 VAL N N 121.96205 0.09076 1 702 533 186 ASN H H 8.16250 0.00268 1 703 533 186 ASN C C 177.50101 0 1 704 533 186 ASN CA C 56.43211 0.00371 1 705 533 186 ASN CB C 37.74082 0.02755 1 706 533 186 ASN N N 118.17579 0.07330 1 707 534 187 CYS H H 7.94449 0.00277 1 708 534 187 CYS C C 177.20425 0 1 709 534 187 CYS CA C 62.00663 0.00992 1 710 534 187 CYS CB C 26.39231 0.06927 1 711 534 187 CYS N N 120.41342 0.07734 1 712 535 188 LEU H H 8.30027 0.01659 1 713 535 188 LEU C C 177.87865 0 1 714 535 188 LEU CA C 57.77785 0.00438 1 715 535 188 LEU CB C 40.34909 0.05782 1 716 535 188 LEU N N 124.86486 0.09325 1 717 536 189 LYS H H 8.85599 0.00386 1 718 536 189 LYS C C 179.68186 0 1 719 536 189 LYS CA C 60.17087 0.06018 1 720 536 189 LYS CB C 31.68943 0.01439 1 721 536 189 LYS N N 120.17915 0.07017 1 722 537 190 ASP H H 8.31955 0.01651 1 723 537 190 ASP C C 178.11937 0 1 724 537 190 ASP CA C 57.25532 0.00184 1 725 537 190 ASP CB C 39.93208 0.00675 1 726 537 190 ASP N N 121.35398 0.15485 1 727 538 191 HIS H H 8.17612 0.00144 1 728 538 191 HIS C C 178.11101 0 1 729 538 191 HIS CA C 60.47657 0.02698 1 730 538 191 HIS CB C 31.18103 0.05649 1 731 538 191 HIS N N 121.10873 0.10792 1 732 539 192 VAL H H 8.55641 0.00753 1 733 539 192 VAL C C 178.11316 0 1 734 539 192 VAL CA C 64.67667 0.00336 1 735 539 192 VAL CB C 31.31554 0.01367 1 736 539 192 VAL N N 115.69972 0.06224 1 737 540 193 THR H H 8.10215 0.00175 1 738 540 193 THR C C 175.88946 0 1 739 540 193 THR CA C 65.42097 0.05214 1 740 540 193 THR CB C 68.90128 0.00147 1 741 540 193 THR N N 115.79312 0.08348 1 742 541 194 PHE H H 8.04319 0.00807 1 743 541 194 PHE CA C 59.49036 0 1 744 541 194 PHE N N 120.59473 0.10549 1 745 542 195 ASN C C 177.17929 0 1 746 543 196 ASN H H 7.15865 0.02398 1 747 543 196 ASN C C 176.35395 0 1 748 543 196 ASN CA C 53.01710 0.05027 1 749 543 196 ASN CB C 38.90387 0.07034 1 750 543 196 ASN N N 121.21175 0.11659 1 751 544 197 GLY H H 8.20778 0.00215 1 752 544 197 GLY C C 175.16021 0 1 753 544 197 GLY CA C 46.04684 0.01562 1 754 544 197 GLY N N 108.88727 0.03443 1 755 545 198 GLY H H 8.17026 0.00449 1 756 545 198 GLY C C 174.25665 0 1 757 545 198 GLY CA C 45.02004 0.01563 1 758 545 198 GLY N N 108.06806 0.05385 1 759 546 199 LEU H H 7.59501 0.00250 1 760 546 199 LEU C C 176.83588 0 1 761 546 199 LEU CA C 54.65787 0.00657 1 762 546 199 LEU CB C 41.75558 0 1 763 546 199 LEU N N 121.57258 0.03653 1 764 547 200 ASN H H 8.43654 0.00401 1 765 547 200 ASN C C 174.99098 0 1 766 547 200 ASN CA C 53.21318 0.02946 1 767 547 200 ASN CB C 38.36737 0.01085 1 768 547 200 ASN N N 119.70984 0.05161 1 769 548 201 ARG H H 8.20521 0.00315 1 770 548 201 ARG CA C 53.47935 0 1 771 548 201 ARG CB C 30.26669 0 1 772 548 201 ARG N N 122.06434 0.05803 1 773 550 203 ASN H H 8.19847 0.00416 1 774 550 203 ASN C C 176.00981 0 1 775 550 203 ASN CA C 54.00748 0.05545 1 776 550 203 ASN CB C 41.36384 0 1 777 550 203 ASN N N 120.35480 0.05864 1 778 551 204 TYR H H 7.68511 0.00360 1 779 551 204 TYR C C 177.09706 0 1 780 551 204 TYR CA C 60.96968 0.05021 1 781 551 204 TYR CB C 38.81834 0.02738 1 782 551 204 TYR N N 121.77310 0.04036 1 783 552 205 LEU H H 8.58958 0.00177 1 784 552 205 LEU C C 178.29383 0 1 785 552 205 LEU CA C 58.22273 0.01235 1 786 552 205 LEU CB C 40.67901 0.02415 1 787 552 205 LEU N N 118.66391 0.06643 1 788 553 206 SER H H 7.96576 0.00215 1 789 553 206 SER C C 178.08232 0 1 790 553 206 SER CA C 61.28536 0.00523 1 791 553 206 SER CB C 62.26758 0.00914 1 792 553 206 SER N N 112.61403 0.04560 1 793 554 207 LYS H H 7.88430 0.00288 1 794 554 207 LYS C C 179.30984 0 1 795 554 207 LYS CB C 31.44472 0.03013 1 796 554 207 LYS N N 123.54752 0.05063 1 797 555 208 LEU H H 8.14934 0.00188 1 798 555 208 LEU C C 178.75207 0 1 799 555 208 LEU CA C 57.79638 0 1 800 555 208 LEU CB C 41.50069 0 1 801 555 208 LEU N N 120.97792 0.03289 1 802 556 209 LEU H H 8.26125 0.00402 1 803 556 209 LEU C C 181.41723 0 1 804 556 209 LEU CA C 57.17694 0.03164 1 805 556 209 LEU CB C 39.96478 0.03737 1 806 556 209 LEU N N 116.62994 0.06403 1 807 557 210 GLY H H 8.06740 0.00271 1 808 557 210 GLY C C 175.49194 0 1 809 557 210 GLY CA C 45.81366 0.01903 1 810 557 210 GLY N N 108.07851 0.07888 1 811 558 211 LYS H H 7.65950 0.00497 1 812 558 211 LYS C C 178.40122 0 1 813 558 211 LYS CA C 56.01359 0.01780 1 814 558 211 LYS CB C 30.88209 0.06624 1 815 558 211 LYS N N 119.24223 0.06354 1 816 559 212 LEU H H 7.67167 0.00321 1 817 559 212 LEU CA C 59.14769 0 1 818 559 212 LEU CB C 37.39260 0 1 819 559 212 LEU N N 118.48966 0.06134 1 820 560 213 PRO C C 179.56869 0 1 821 560 213 PRO CA C 65.49845 0 1 822 560 213 PRO CB C 30.31224 0 1 823 561 214 GLU H H 6.62826 0.00323 1 824 561 214 GLU C C 179.09489 0 1 825 561 214 GLU CA C 59.14828 0.00888 1 826 561 214 GLU CB C 29.73957 7.40312E-05 1 827 561 214 GLU N N 117.49174 0.06421 1 828 562 215 LEU H H 8.41477 0.00325 1 829 562 215 LEU C C 178.38711 0 1 830 562 215 LEU CA C 57.07368 0.03135 1 831 562 215 LEU CB C 41.96951 0.04938 1 832 562 215 LEU N N 123.03659 0.08565 1 833 563 216 ARG H H 8.05705 0.00375 1 834 563 216 ARG C C 179.79121 0 1 835 563 216 ARG CA C 59.84985 0.00408 1 836 563 216 ARG CB C 28.47844 0.04729 1 837 563 216 ARG N N 120.63360 0.08240 1 838 564 217 THR H H 8.16932 0.00372 1 839 564 217 THR C C 177.34806 0 1 840 564 217 THR CA C 66.48427 0.07492 1 841 564 217 THR N N 117.90176 0.03245 1 842 565 218 LEU H H 8.12590 0.00862 1 843 565 218 LEU C C 180.21253 0 1 844 565 218 LEU CA C 57.79141 0.02831 1 845 565 218 LEU CB C 40.93490 0.06498 1 846 565 218 LEU N N 125.07903 0.06008 1 847 566 219 CYS H H 8.19188 0.00184 1 848 566 219 CYS CA C 57.25434 0 1 849 566 219 CYS CB C 30.66025 0 1 850 566 219 CYS N N 115.78155 0.06183 1 851 567 220 THR C C 176.46811 0 1 852 567 220 THR CA C 66.17955 0 1 853 567 220 THR CB C 68.40116 0 1 854 568 221 GLN H H 7.27509 0 1 855 568 221 GLN C C 178.75043 0 1 856 568 221 GLN CA C 58.22799 0.01416 1 857 568 221 GLN CB C 28.77788 0.00117 1 858 568 221 GLN N N 120.77565 0 1 859 569 222 GLY H H 6.70220 0.00338 1 860 569 222 GLY C C 174.85366 0 1 861 569 222 GLY CA C 44.35120 0.02214 1 862 569 222 GLY N N 109.31280 0.05482 1 863 570 223 LEU H H 7.75159 0.01047 1 864 570 223 LEU C C 179.10586 0 1 865 570 223 LEU CA C 57.60468 7.71048E-04 1 866 570 223 LEU CB C 40.80493 0.03510 1 867 570 223 LEU N N 122.30073 0.12443 1 868 571 224 GLN H H 7.69373 0.00309 1 869 571 224 GLN CA C 58.60584 0.08818 1 870 571 224 GLN CB C 27.54478 0 1 871 571 224 GLN N N 117.14908 0.07435 1 872 572 225 ARG H H 7.83672 0.01212 1 873 572 225 ARG CA C 56.90200 0 1 874 572 225 ARG CB C 40.84054 0.14257 1 875 572 225 ARG N N 120.84536 0.06565 1 876 573 226 ILE H H 7.97256 0.00421 1 877 573 226 ILE C C 177.68242 0 1 878 573 226 ILE CA C 65.52711 0 1 879 573 226 ILE CB C 37.49159 0 1 880 573 226 ILE N N 121.43846 0.14167 1 881 574 227 PHE H H 8.61146 0.01154 1 882 574 227 PHE C C 177.81453 0 1 883 574 227 PHE CA C 61.02837 0.00561 1 884 574 227 PHE CB C 38.35594 0.06916 1 885 574 227 PHE N N 121.15658 0.08143 1 886 575 228 TYR H H 8.27279 0.00376 1 887 575 228 TYR C C 178.29385 0 1 888 575 228 TYR CA C 61.60794 0.00124 1 889 575 228 TYR CB C 37.39577 0.04704 1 890 575 228 TYR N N 120.27433 0.07789 1 891 576 229 LEU H H 8.40831 0.01463 1 892 576 229 LEU CA C 57.62420 0 1 893 576 229 LEU CB C 41.58286 0 1 894 576 229 LEU N N 120.64016 0.06363 1 895 585 238 PRO C C 177.26815 0 1 896 585 238 PRO CA C 61.75687 0.10013 1 897 585 238 PRO CB C 32.38407 0.13278 1 898 585 238 PRO N N 120.41416 0.09328 1 899 586 239 ALA H H 8.62119 0.00310 1 900 586 239 ALA C C 180.15161 0 1 901 586 239 ALA CA C 55.34176 0.05388 1 902 586 239 ALA N N 127.26040 0.06513 1 903 587 240 ILE H H 8.22720 0.00236 1 904 587 240 ILE C C 176.08265 0 1 905 587 240 ILE CA C 62.27861 0.02127 1 906 587 240 ILE CB C 37.44926 0.04811 1 907 587 240 ILE N N 114.68521 0.08935 1 908 588 241 ILE H H 6.99216 0.00210 1 909 588 241 ILE C C 176.99620 0 1 910 588 241 ILE CA C 61.20064 0.06355 1 911 588 241 ILE CB C 35.55358 0.01122 1 912 588 241 ILE N N 119.51654 0.05185 1 913 589 242 ASP H H 7.64258 0.00270 1 914 589 242 ASP C C 178.51616 0 1 915 589 242 ASP CA C 56.81502 0.01349 1 916 589 242 ASP CB C 40.88612 0.04068 1 917 589 242 ASP N N 120.60864 0.05198 1 918 590 243 LYS H H 7.65719 0.00223 1 919 590 243 LYS C C 177.83698 0 1 920 590 243 LYS CA C 57.70245 0.00138 1 921 590 243 LYS CB C 31.72068 0.01746 1 922 590 243 LYS N N 116.41385 0.06370 1 923 591 244 LEU H H 7.49581 0.00214 1 924 591 244 LEU C C 178.21927 0 1 925 591 244 LEU CA C 56.41878 0.02535 1 926 591 244 LEU CB C 40.86157 0.01000 1 927 591 244 LEU N N 117.58905 0.07453 1 928 592 245 PHE H H 7.52697 0.00350 1 929 592 245 PHE C C 176.08425 0 1 930 592 245 PHE CA C 57.52618 0.01711 1 931 592 245 PHE CB C 38.92716 1.66142E-05 1 932 592 245 PHE N N 115.80073 0.07683 1 933 593 246 LEU H H 7.81541 0.01863 1 934 593 246 LEU C C 177.70094 0 1 935 593 246 LEU CA C 55.89000 0.03774 1 936 593 246 LEU CB C 41.46291 0.01861 1 937 593 246 LEU N N 121.34579 0.04837 1 938 594 247 ASP H H 8.31672 0.00167 1 939 594 247 ASP C C 176.48703 0 1 940 594 247 ASP CA C 54.73075 0.00366 1 941 594 247 ASP CB C 40.82808 0.07534 1 942 594 247 ASP N N 119.78069 0.08019 1 943 595 248 THR H H 7.78302 0.00312 1 944 595 248 THR C C 174.22211 0 1 945 595 248 THR CA C 61.49738 0.03440 1 946 595 248 THR CB C 69.85360 0.00956 1 947 595 248 THR N N 112.78929 0.06844 1 948 596 249 LEU H H 7.98755 0.01422 1 949 596 249 LEU CA C 52.73910 0 1 950 596 249 LEU CB C 41.09199 0 1 951 596 249 LEU N N 125.72813 0.06597 1 952 597 250 PRO C C 175.26254 0 1 953 597 250 PRO CA C 62.94457 0 1 954 597 250 PRO CB C 30.67348 0 1 955 598 251 PHE H H 7.20261 0.00919 1 956 598 251 PHE CA C 58.26889 0 1 957 598 251 PHE N N 124.43395 0.10660 1 stop_ save_