data_17478 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of cIAP1 CARD ; _BMRB_accession_number 17478 _BMRB_flat_file_name bmr17478.str _Entry_type original _Submission_date 2011-02-21 _Accession_date 2011-02-21 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Caspase recruitment domain of cIAP1' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hinds Mark G. . 2 Rautureau Gilles 'J. P.' . 3 Day Catherine L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 165 "13C chemical shifts" 156 "15N chemical shifts" 149 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-06-24 update BMRB 'update entry citation' 2011-05-12 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'CARD-Mediated Autoinhibition of cIAP1's E3 Ligase Activity Suppresses Cell Proliferation and Migration.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21549626 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lopez Juanita . . 2 John 'Sidonie Wicky' . . 3 Tenev Tencho . . 4 Rautureau Gilles J.P. . 5 Hinds Mark G. . 6 Francalanci Floriana . . 7 Wilson Rebecca . . 8 Broemer Meike . . 9 Santoro Massimo M. . 10 Day Catherine L. . 11 Meier Pascal . . stop_ _Journal_abbreviation 'Mol. Cell' _Journal_name_full 'Molecular cell' _Journal_volume 42 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 569 _Page_last 583 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'cIAP1 CARD' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'cIAP1 CARD' $cIAP1-CARD 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_cIAP1-CARD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common cIAP1-CARD _Molecular_mass 15147.519 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 132 _Mol_residue_sequence ; GSHMLNAEDEKREEEKEKQA EEMASDDLSLIRKNRMALFQ QLTCVLPILDNLLKANVINK QEHDIIKQKTQIPLQARELI DTILVKGNAAANIFKNCLKE IDSTLYKNLFVDKNMKYIPT EDVSGLSLEEQL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 431 GLY 2 432 SER 3 433 HIS 4 434 MET 5 435 LEU 6 436 ASN 7 437 ALA 8 438 GLU 9 439 ASP 10 440 GLU 11 441 LYS 12 442 ARG 13 443 GLU 14 444 GLU 15 445 GLU 16 446 LYS 17 447 GLU 18 448 LYS 19 449 GLN 20 450 ALA 21 451 GLU 22 452 GLU 23 453 MET 24 454 ALA 25 455 SER 26 456 ASP 27 457 ASP 28 458 LEU 29 459 SER 30 460 LEU 31 461 ILE 32 462 ARG 33 463 LYS 34 464 ASN 35 465 ARG 36 466 MET 37 467 ALA 38 468 LEU 39 469 PHE 40 470 GLN 41 471 GLN 42 472 LEU 43 473 THR 44 474 CYS 45 475 VAL 46 476 LEU 47 477 PRO 48 478 ILE 49 479 LEU 50 480 ASP 51 481 ASN 52 482 LEU 53 483 LEU 54 484 LYS 55 485 ALA 56 486 ASN 57 487 VAL 58 488 ILE 59 489 ASN 60 490 LYS 61 491 GLN 62 492 GLU 63 493 HIS 64 494 ASP 65 495 ILE 66 496 ILE 67 497 LYS 68 498 GLN 69 499 LYS 70 500 THR 71 501 GLN 72 502 ILE 73 503 PRO 74 504 LEU 75 505 GLN 76 506 ALA 77 507 ARG 78 508 GLU 79 509 LEU 80 510 ILE 81 511 ASP 82 512 THR 83 513 ILE 84 514 LEU 85 515 VAL 86 516 LYS 87 517 GLY 88 518 ASN 89 519 ALA 90 520 ALA 91 521 ALA 92 522 ASN 93 523 ILE 94 524 PHE 95 525 LYS 96 526 ASN 97 527 CYS 98 528 LEU 99 529 LYS 100 530 GLU 101 531 ILE 102 532 ASP 103 533 SER 104 534 THR 105 535 LEU 106 536 TYR 107 537 LYS 108 538 ASN 109 539 LEU 110 540 PHE 111 541 VAL 112 542 ASP 113 543 LYS 114 544 ASN 115 545 MET 116 546 LYS 117 547 TYR 118 548 ILE 119 549 PRO 120 550 THR 121 551 GLU 122 552 ASP 123 553 VAL 124 554 SER 125 555 GLY 126 556 LEU 127 557 SER 128 558 LEU 129 559 GLU 130 560 GLU 131 561 GLN 132 562 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 2L9M "Structure Of Ciap1 Card" 100.00 132 100.00 100.00 1.18e-88 PDB 3T6P "Iap Antagonist-Induced Conformational Change In Ciap1 Promotes E3 Ligase Activation Via Dimerization" 99.24 345 97.71 98.47 5.73e-81 DBJ BAG10600 "baculoviral IAP repeat-containing protein 2 [synthetic construct]" 99.24 618 98.47 99.24 1.84e-79 DBJ BAG36235 "unnamed protein product [Homo sapiens]" 99.24 618 98.47 99.24 1.84e-79 DBJ BAG64288 "unnamed protein product [Homo sapiens]" 99.24 569 98.47 99.24 1.98e-80 EMBL CAH91479 "hypothetical protein [Pongo abelii]" 99.24 597 98.47 99.24 1.29e-79 GB AAC41942 "TNFR2-TRAF signalling complex protein [Homo sapiens]" 99.24 618 98.47 99.24 1.84e-79 GB AAC50372 "inhibitor of apoptosis protein 2 [Homo sapiens]" 99.24 618 97.71 98.47 3.74e-79 GB AAC50508 "MIHB [Homo sapiens]" 99.24 618 98.47 99.24 1.84e-79 GB AAH16174 "Baculoviral IAP repeat-containing 2 [Homo sapiens]" 99.24 618 98.47 99.24 1.84e-79 GB AAH28578 "BIRC2 protein [Homo sapiens]" 99.24 618 98.47 99.24 1.84e-79 PRF 2205253A "c-IAP1 protein" 99.24 618 98.47 99.24 1.84e-79 REF NP_001157 "baculoviral IAP repeat-containing protein 2 isoform 1 [Homo sapiens]" 99.24 618 98.47 99.24 1.84e-79 REF NP_001243092 "baculoviral IAP repeat-containing protein 2 isoform 1 [Homo sapiens]" 99.24 618 98.47 99.24 1.84e-79 REF NP_001243095 "baculoviral IAP repeat-containing protein 2 isoform 2 [Homo sapiens]" 99.24 569 98.47 99.24 1.98e-80 REF NP_001248250 "baculoviral IAP repeat containing 2 [Macaca mulatta]" 99.24 618 96.95 99.24 2.96e-79 REF XP_001152534 "PREDICTED: baculoviral IAP repeat-containing protein 2 isoform X1 [Pan troglodytes]" 99.24 618 97.71 99.24 5.03e-79 SP Q13490 "RecName: Full=Baculoviral IAP repeat-containing protein 2; AltName: Full=C-IAP1; AltName: Full=IAP homolog B; AltName: Full=Inh" 99.24 618 98.47 99.24 1.84e-79 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $cIAP1-CARD Human 9606 Eukaryota Metazoa Homo sapiens BIRC2 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $cIAP1-CARD 'recombinant technology' . Escherichia coli BL21 DE3 pGEX:4T-3 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 $cIAP1-CARD 1 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' TCEP 5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $cIAP1-CARD 1 mM '[U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' TCEP 5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $cIAP1-CARD 0.4 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' TCEP 5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'With cryogenically cooled triple resonance probe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'with cryogenically cooled triple resonance probe' save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details 'with cryogenically cooled triple resonance probe' save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details 'room temperature triple resonance probe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_3 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_3 save_ save_CC(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name CC(CO)NH _Sample_label $sample_3 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_3 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_3 save_ save_3D_HNHA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_2 save_ save_3D_HNHB_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_3 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' 0.140 . M pH 5.5 . pH pressure 1 . atm temperature 303.15 . 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 DSS P 31 'methyl protons' ppm 0.00 . indirect . . . 0.404808636 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 '3D HNCA' '3D HNCACB' '3D HNHA' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_3 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'cIAP1 CARD' _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 1 431 1 GLY C C 170.325 0.2 1 2 432 2 SER H H 8.648 0.05 1 3 432 2 SER C C 174.310 0.2 1 4 432 2 SER N N 115.227 0.5 1 5 433 3 HIS H H 8.656 0.05 1 6 433 3 HIS C C 174.348 0.2 1 7 433 3 HIS N N 120.707 0.5 1 8 434 4 MET H H 8.430 0.05 1 9 434 4 MET C C 175.878 0.2 1 10 434 4 MET N N 121.919 0.5 1 11 435 5 LEU H H 8.342 0.05 1 12 435 5 LEU C C 177.002 0.2 1 13 435 5 LEU N N 123.471 0.5 1 14 436 6 ASN H H 8.531 0.05 1 15 436 6 ASN HD21 H 6.910 0.05 2 16 436 6 ASN HD22 H 7.611 0.05 2 17 436 6 ASN C C 175.082 0.2 1 18 436 6 ASN CG C 177.052 0.2 1 19 436 6 ASN N N 119.448 0.5 1 20 436 6 ASN ND2 N 112.947 0.5 1 21 437 7 ALA H H 8.361 0.05 1 22 437 7 ALA C C 178.531 0.2 1 23 437 7 ALA N N 124.231 0.5 1 24 438 8 GLU H H 8.444 0.05 1 25 438 8 GLU C C 177.095 0.2 1 26 438 8 GLU N N 118.906 0.5 1 27 439 9 ASP H H 8.185 0.05 1 28 439 9 ASP C C 176.947 0.2 1 29 439 9 ASP CG C 179.688 0.2 1 30 439 9 ASP N N 120.485 0.5 1 31 440 10 GLU H H 8.196 0.05 1 32 440 10 GLU N N 120.980 0.5 1 33 441 11 LYS H H 8.169 0.05 1 34 441 11 LYS C C 177.254 0.2 1 35 441 11 LYS N N 121.743 0.5 1 36 442 12 ARG H H 8.299 0.05 1 37 442 12 ARG HE H 7.327 0.05 1 38 442 12 ARG C C 176.793 0.2 1 39 442 12 ARG N N 121.076 0.5 1 40 442 12 ARG NE N 114.833 0.5 1 41 443 13 GLU H H 8.426 0.05 1 42 443 13 GLU N N 121.853 0.5 1 43 444 14 GLU C C 177.254 0.2 1 44 445 15 GLU H H 8.390 0.05 1 45 445 15 GLU N N 121.543 0.5 1 46 446 16 LYS H H 8.113 0.05 1 47 446 16 LYS C C 177.508 0.2 1 48 446 16 LYS N N 121.520 0.5 1 49 447 17 GLU H H 8.297 0.05 1 50 447 17 GLU C C 174.355 0.2 1 51 447 17 GLU N N 120.938 0.5 1 52 448 18 LYS H H 8.153 0.05 1 53 448 18 LYS C C 177.134 0.2 1 54 448 18 LYS N N 121.527 0.5 1 55 449 19 GLN H H 8.290 0.05 1 56 449 19 GLN HE21 H 6.839 0.05 2 57 449 19 GLN HE22 H 7.548 0.05 2 58 449 19 GLN C C 176.362 0.2 1 59 449 19 GLN CD C 180.536 0.2 1 60 449 19 GLN N N 121.177 0.5 1 61 449 19 GLN NE2 N 112.258 0.5 1 62 450 20 ALA H H 8.239 0.05 1 63 450 20 ALA C C 176.377 0.2 1 64 450 20 ALA N N 124.540 0.5 1 65 451 21 GLU H H 8.302 0.05 1 66 451 21 GLU C C 177.033 0.2 1 67 451 21 GLU N N 119.800 0.5 1 68 452 22 GLU H H 8.299 0.05 1 69 452 22 GLU C C 176.268 0.2 1 70 452 22 GLU N N 121.360 0.5 1 71 453 23 MET C C 176.261 0.2 1 72 454 24 ALA H H 8.251 0.05 1 73 454 24 ALA C C 177.985 0.2 1 74 454 24 ALA N N 125.525 0.5 1 75 455 25 SER H H 8.583 0.05 1 76 455 25 SER C C 174.676 0.2 1 77 455 25 SER N N 116.409 0.5 1 78 456 26 ASP H H 8.504 0.05 1 79 456 26 ASP C C 177.267 0.2 1 80 456 26 ASP CG C 180.009 0.2 1 81 456 26 ASP N N 122.162 0.5 1 82 457 27 ASP H H 8.300 0.05 1 83 457 27 ASP C C 177.985 0.2 1 84 457 27 ASP CG C 177.760 0.2 1 85 457 27 ASP N N 120.180 0.5 1 86 458 28 LEU H H 8.222 0.05 1 87 458 28 LEU C C 178.999 0.2 1 88 458 28 LEU N N 120.222 0.5 1 89 459 29 SER H H 8.216 0.05 1 90 459 29 SER C C 176.768 0.2 1 91 459 29 SER N N 114.692 0.5 1 92 460 30 LEU H H 8.008 0.05 1 93 460 30 LEU C C 179.811 0.2 1 94 460 30 LEU N N 122.880 0.5 1 95 461 31 ILE H H 7.854 0.05 1 96 461 31 ILE C C 176.424 0.2 1 97 461 31 ILE N N 120.840 0.5 1 98 462 32 ARG H H 8.169 0.05 1 99 462 32 ARG HE H 7.388 0.05 1 100 462 32 ARG C C 179.717 0.2 1 101 462 32 ARG N N 117.689 0.5 1 102 462 32 ARG NE N 83.327 0.5 1 103 463 33 LYS H H 8.452 0.05 1 104 463 33 LYS C C 177.579 0.2 1 105 463 33 LYS N N 117.858 0.5 1 106 464 34 ASN H H 7.225 0.05 1 107 464 34 ASN HD21 H 7.292 0.05 2 108 464 34 ASN HD22 H 7.677 0.05 2 109 464 34 ASN C C 174.177 0.2 1 110 464 34 ASN CG C 177.685 0.2 1 111 464 34 ASN N N 114.495 0.5 1 112 464 34 ASN ND2 N 116.106 0.5 1 113 465 35 ARG H H 7.021 0.05 1 114 465 35 ARG C C 175.300 0.2 1 115 465 35 ARG N N 120.672 0.5 1 116 466 36 MET H H 7.973 0.05 1 117 466 36 MET C C 178.250 0.2 1 118 466 36 MET N N 114.805 0.5 1 119 467 37 ALA H H 7.796 0.05 1 120 467 37 ALA C C 180.170 0.2 1 121 467 37 ALA N N 120.882 0.5 1 122 468 38 LEU H H 8.178 0.05 1 123 468 38 LEU C C 178.640 0.2 1 124 468 38 LEU N N 117.197 0.5 1 125 469 39 PHE H H 8.214 0.05 1 126 469 39 PHE C C 176.955 0.2 1 127 469 39 PHE N N 116.803 0.5 1 128 470 40 GLN H H 7.208 0.05 1 129 470 40 GLN HE21 H 7.099 0.05 2 130 470 40 GLN HE22 H 7.318 0.05 2 131 470 40 GLN C C 177.126 0.2 1 132 470 40 GLN CD C 180.061 0.2 1 133 470 40 GLN N N 114.087 0.5 1 134 470 40 GLN NE2 N 112.236 0.5 1 135 471 41 GLN H H 7.688 0.05 1 136 471 41 GLN HE21 H 6.771 0.05 2 137 471 41 GLN HE22 H 7.470 0.05 2 138 471 41 GLN C C 175.862 0.2 1 139 471 41 GLN CD C 179.398 0.2 1 140 471 41 GLN N N 114.748 0.5 1 141 471 41 GLN NE2 N 110.646 0.5 1 142 472 42 LEU H H 8.182 0.05 1 143 472 42 LEU C C 175.893 0.2 1 144 472 42 LEU N N 121.642 0.5 1 145 473 43 THR H H 8.726 0.05 1 146 473 43 THR C C 175.176 0.2 1 147 473 43 THR N N 114.819 0.5 1 148 474 44 CYS H H 7.665 0.05 1 149 474 44 CYS C C 173.662 0.2 1 150 474 44 CYS N N 122.380 0.5 1 151 475 45 VAL H H 7.795 0.05 1 152 475 45 VAL C C 177.517 0.2 1 153 475 45 VAL N N 118.266 0.5 1 154 476 46 LEU H H 8.799 0.05 1 155 476 46 LEU C C 175.535 0.2 1 156 476 46 LEU N N 120.600 0.5 1 157 477 47 PRO C C 180.014 0.2 1 158 477 47 PRO N N 133.989 0.5 1 159 478 48 ILE H H 6.893 0.05 1 160 478 48 ILE C C 177.720 0.2 1 161 478 48 ILE N N 115.705 0.5 1 162 479 49 LEU H H 8.414 0.05 1 163 479 49 LEU C C 179.327 0.2 1 164 479 49 LEU N N 121.022 0.5 1 165 480 50 ASP H H 8.789 0.05 1 166 480 50 ASP C C 178.921 0.2 1 167 480 50 ASP CG C 178.108 0.2 1 168 480 50 ASP N N 118.294 0.5 1 169 481 51 ASN H H 7.806 0.05 1 170 481 51 ASN HD21 H 7.182 0.05 2 171 481 51 ASN HD22 H 7.213 0.05 2 172 481 51 ASN C C 178.594 0.2 1 173 481 51 ASN CG C 175.789 0.2 1 174 481 51 ASN N N 120.053 0.5 1 175 481 51 ASN ND2 N 112.244 0.5 1 176 482 52 LEU H H 8.722 0.05 1 177 482 52 LEU C C 178.500 0.2 1 178 482 52 LEU N N 120.910 0.5 1 179 483 53 LEU H H 7.953 0.05 1 180 483 53 LEU C C 180.373 0.2 1 181 483 53 LEU N N 121.640 0.5 1 182 484 54 LYS H H 8.255 0.05 1 183 484 54 LYS C C 177.485 0.2 1 184 484 54 LYS N N 122.031 0.5 1 185 485 55 ALA H H 7.417 0.05 1 186 485 55 ALA C C 176.377 0.2 1 187 485 55 ALA N N 117.126 0.5 1 188 486 56 ASN H H 8.271 0.05 1 189 486 56 ASN HD21 H 6.820 0.05 2 190 486 56 ASN HD22 H 7.558 0.05 2 191 486 56 ASN C C 174.676 0.2 1 192 486 56 ASN CG C 178.280 0.2 1 193 486 56 ASN N N 113.327 0.5 1 194 486 56 ASN ND2 N 112.789 0.5 1 195 487 57 VAL H H 8.179 0.05 1 196 487 57 VAL C C 176.471 0.2 1 197 487 57 VAL N N 117.273 0.5 1 198 488 58 ILE H H 6.932 0.05 1 199 488 58 ILE C C 174.021 0.2 1 200 488 58 ILE N N 107.890 0.5 1 201 489 59 ASN H H 8.998 0.05 1 202 489 59 ASN HD21 H 6.880 0.05 2 203 489 59 ASN HD22 H 7.304 0.05 2 204 489 59 ASN C C 176.190 0.2 1 205 489 59 ASN CG C 175.637 0.2 1 206 489 59 ASN N N 118.097 0.5 1 207 489 59 ASN ND2 N 110.836 0.5 1 208 490 60 LYS H H 8.397 0.05 1 209 490 60 LYS C C 177.485 0.2 1 210 490 60 LYS N N 118.534 0.5 1 211 491 61 GLN H H 8.012 0.05 1 212 491 61 GLN HE21 H 6.857 0.05 2 213 491 61 GLN HE22 H 7.482 0.05 2 214 491 61 GLN C C 178.765 0.2 1 215 491 61 GLN CD C 180.725 0.2 1 216 491 61 GLN N N 119.434 0.5 1 217 491 61 GLN NE2 N 111.873 0.5 1 218 492 62 GLU H H 8.571 0.05 1 219 492 62 GLU C C 179.015 0.2 1 220 492 62 GLU N N 119.560 0.5 1 221 493 63 HIS H H 8.450 0.05 1 222 493 63 HIS C C 175.925 0.2 1 223 493 63 HIS N N 116.704 0.5 1 224 494 64 ASP H H 8.807 0.05 1 225 494 64 ASP C C 178.188 0.2 1 226 494 64 ASP CG C 179.776 0.2 1 227 494 64 ASP N N 119.547 0.5 1 228 495 65 ILE H H 8.190 0.05 1 229 495 65 ILE C C 178.594 0.2 1 230 495 65 ILE N N 120.414 0.5 1 231 496 66 ILE H H 7.227 0.05 1 232 496 66 ILE C C 177.517 0.2 1 233 496 66 ILE N N 118.857 0.5 1 234 497 67 LYS H H 8.001 0.05 1 235 497 67 LYS C C 177.126 0.2 1 236 497 67 LYS N N 118.111 0.5 1 237 498 68 GLN H H 7.727 0.05 1 238 498 68 GLN HE21 H 6.788 0.05 2 239 498 68 GLN HE22 H 7.370 0.05 2 240 498 68 GLN C C 177.345 0.2 1 241 498 68 GLN CD C 180.691 0.2 1 242 498 68 GLN N N 113.468 0.5 1 243 498 68 GLN NE2 N 110.731 0.5 1 244 499 69 LYS H H 7.399 0.05 1 245 499 69 LYS C C 178.063 0.2 1 246 499 69 LYS N N 119.209 0.5 1 247 500 70 THR H H 8.087 0.05 1 248 500 70 THR C C 174.770 0.2 1 249 500 70 THR N N 110.395 0.5 1 250 501 71 GLN H H 7.610 0.05 1 251 501 71 GLN HE21 H 6.860 0.05 2 252 501 71 GLN HE22 H 7.543 0.05 2 253 501 71 GLN C C 176.643 0.2 1 254 501 71 GLN CD C 180.038 0.2 1 255 501 71 GLN N N 119.195 0.5 1 256 501 71 GLN NE2 N 111.741 0.5 1 257 502 72 ILE H H 9.226 0.05 1 258 502 72 ILE C C 175.051 0.2 1 259 502 72 ILE N N 127.298 0.5 1 260 503 73 PRO C C 179.337 0.2 1 261 503 73 PRO N N 134.716 0.5 1 262 504 74 LEU H H 6.743 0.05 1 263 504 74 LEU C C 179.749 0.2 1 264 504 74 LEU N N 114.664 0.5 1 265 505 75 GLN H H 8.074 0.05 1 266 505 75 GLN HE21 H 6.198 0.05 2 267 505 75 GLN HE22 H 7.167 0.05 2 268 505 75 GLN C C 178.281 0.2 1 269 505 75 GLN CD C 178.216 0.2 1 270 505 75 GLN N N 120.614 0.5 1 271 505 75 GLN NE2 N 107.932 0.5 1 272 506 76 ALA H H 9.063 0.05 1 273 506 76 ALA C C 178.937 0.2 1 274 506 76 ALA N N 120.011 0.5 1 275 507 77 ARG H H 7.870 0.05 1 276 507 77 ARG HE H 7.132 0.05 1 277 507 77 ARG C C 177.236 0.2 1 278 507 77 ARG N N 117.647 0.5 1 279 507 77 ARG NE N 114.931 0.5 1 280 508 78 GLU H H 7.633 0.05 1 281 508 78 GLU C C 180.092 0.2 1 282 508 78 GLU N N 117.126 0.5 1 283 509 79 LEU H H 8.728 0.05 1 284 509 79 LEU C C 177.688 0.2 1 285 509 79 LEU N N 121.909 0.5 1 286 510 80 ILE H H 8.575 0.05 1 287 510 80 ILE C C 177.189 0.2 1 288 510 80 ILE N N 119.663 0.5 1 289 511 81 ASP H H 8.497 0.05 1 290 511 81 ASP C C 179.390 0.2 1 291 511 81 ASP CG C 179.142 0.2 1 292 511 81 ASP N N 119.505 0.5 1 293 512 82 THR H H 7.897 0.05 1 294 512 82 THR C C 175.751 0.2 1 295 512 82 THR N N 117.464 0.5 1 296 513 83 ILE H H 8.275 0.05 1 297 513 83 ILE C C 176.580 0.2 1 298 513 83 ILE N N 122.796 0.5 1 299 514 84 LEU H H 7.994 0.05 1 300 514 84 LEU C C 179.202 0.2 1 301 514 84 LEU N N 115.410 0.5 1 302 515 85 VAL H H 7.500 0.05 1 303 515 85 VAL C C 178.125 0.2 1 304 515 85 VAL N N 116.761 0.5 1 305 516 86 LYS H H 8.193 0.05 1 306 516 86 LYS C C 179.452 0.2 1 307 516 86 LYS N N 119.589 0.5 1 308 517 87 GLY H H 8.369 0.05 1 309 517 87 GLY C C 174.879 0.2 1 310 517 87 GLY N N 106.525 0.5 1 311 518 88 ASN H H 9.076 0.05 1 312 518 88 ASN HD21 H 7.132 0.05 2 313 518 88 ASN HD22 H 7.655 0.05 2 314 518 88 ASN C C 177.673 0.2 1 315 518 88 ASN CG C 175.418 0.2 1 316 518 88 ASN N N 120.914 0.5 1 317 518 88 ASN ND2 N 111.540 0.5 1 318 519 89 ALA H H 9.115 0.05 1 319 519 89 ALA C C 180.825 0.2 1 320 519 89 ALA N N 122.993 0.5 1 321 520 90 ALA H H 7.525 0.05 1 322 520 90 ALA C C 178.812 0.2 1 323 520 90 ALA N N 118.942 0.5 1 324 521 91 ALA H H 8.182 0.05 1 325 521 91 ALA C C 178.391 0.2 1 326 521 91 ALA N N 120.417 0.5 1 327 522 92 ASN H H 8.179 0.05 1 328 522 92 ASN HD21 H 6.995 0.05 2 329 522 92 ASN HD22 H 7.776 0.05 2 330 522 92 ASN C C 177.189 0.2 1 331 522 92 ASN CG C 175.846 0.2 1 332 522 92 ASN N N 116.367 0.5 1 333 522 92 ASN ND2 N 113.017 0.5 1 334 523 93 ILE H H 7.498 0.05 1 335 523 93 ILE C C 178.313 0.2 1 336 523 93 ILE N N 119.547 0.5 1 337 524 94 PHE H H 8.438 0.05 1 338 524 94 PHE C C 175.098 0.2 1 339 524 94 PHE N N 120.103 0.5 1 340 525 95 LYS H H 8.528 0.05 1 341 525 95 LYS C C 176.986 0.2 1 342 525 95 LYS N N 119.483 0.5 1 343 526 96 ASN H H 7.808 0.05 1 344 526 96 ASN HD21 H 6.753 0.05 2 345 526 96 ASN HD22 H 7.366 0.05 2 346 526 96 ASN C C 178.094 0.2 1 347 526 96 ASN CG C 176.186 0.2 1 348 526 96 ASN N N 114.959 0.5 1 349 526 96 ASN ND2 N 112.528 0.5 1 350 527 97 CYS H H 8.363 0.05 1 351 527 97 CYS C C 177.064 0.2 1 352 527 97 CYS N N 117.985 0.5 1 353 528 98 LEU H H 8.432 0.05 1 354 528 98 LEU C C 177.158 0.2 1 355 528 98 LEU N N 121.177 0.5 1 356 529 99 LYS H H 7.383 0.05 1 357 529 99 LYS C C 176.705 0.2 1 358 529 99 LYS N N 115.353 0.5 1 359 530 100 GLU H H 6.770 0.05 1 360 530 100 GLU C C 178.063 0.2 1 361 530 100 GLU N N 112.509 0.5 1 362 531 101 ILE H H 7.881 0.05 1 363 531 101 ILE C C 176.206 0.2 1 364 531 101 ILE N N 116.381 0.5 1 365 532 102 ASP H H 8.811 0.05 1 366 532 102 ASP C C 174.192 0.2 1 367 532 102 ASP CG C 180.317 0.2 1 368 532 102 ASP N N 121.613 0.5 1 369 533 103 SER H H 8.792 0.05 1 370 533 103 SER C C 177.366 0.2 1 371 533 103 SER N N 119.800 0.5 1 372 534 104 THR H H 8.328 0.05 1 373 534 104 THR C C 175.238 0.2 1 374 534 104 THR N N 120.341 0.5 1 375 535 105 LEU H H 7.759 0.05 1 376 535 105 LEU C C 178.531 0.2 1 377 535 105 LEU N N 124.751 0.5 1 378 536 106 TYR H H 8.499 0.05 1 379 536 106 TYR C C 176.611 0.2 1 380 536 106 TYR N N 116.831 0.5 1 381 537 107 LYS H H 8.252 0.05 1 382 537 107 LYS C C 179.233 0.2 1 383 537 107 LYS N N 119.927 0.5 1 384 538 108 ASN H H 8.437 0.05 1 385 538 108 ASN HD21 H 6.780 0.05 2 386 538 108 ASN HD22 H 7.490 0.05 2 387 538 108 ASN C C 175.394 0.2 1 388 538 108 ASN CG C 175.580 0.2 1 389 538 108 ASN N N 119.350 0.5 1 390 538 108 ASN ND2 N 110.059 0.5 1 391 539 109 LEU H H 8.130 0.05 1 392 539 109 LEU C C 175.987 0.2 1 393 539 109 LEU N N 117.098 0.5 1 394 540 110 PHE H H 8.044 0.05 1 395 540 110 PHE C C 176.596 0.2 1 396 540 110 PHE N N 109.156 0.5 1 397 541 111 VAL H H 7.403 0.05 1 398 541 111 VAL C C 176.611 0.2 1 399 541 111 VAL N N 119.325 0.5 1 400 542 112 ASP H H 8.802 0.05 1 401 542 112 ASP C C 176.471 0.2 1 402 542 112 ASP CG C 178.644 0.2 1 403 542 112 ASP N N 120.096 0.5 1 404 543 113 LYS H H 6.802 0.05 1 405 543 113 LYS C C 176.143 0.2 1 406 543 113 LYS N N 114.200 0.5 1 407 544 114 ASN H H 8.322 0.05 1 408 544 114 ASN HD21 H 6.732 0.05 2 409 544 114 ASN HD22 H 7.449 0.05 2 410 544 114 ASN C C 174.739 0.2 1 411 544 114 ASN CG C 177.183 0.2 1 412 544 114 ASN N N 117.295 0.5 1 413 544 114 ASN ND2 N 110.787 0.5 1 414 545 115 MET H H 8.097 0.05 1 415 545 115 MET C C 175.722 0.2 1 416 545 115 MET N N 120.719 0.5 1 417 546 116 LYS H H 8.461 0.05 1 418 546 116 LYS C C 175.300 0.2 1 419 546 116 LYS N N 122.711 0.5 1 420 547 117 TYR H H 8.350 0.05 1 421 547 117 TYR C C 174.302 0.2 1 422 547 117 TYR N N 123.572 0.5 1 423 548 118 ILE H H 8.184 0.05 1 424 548 118 ILE C C 173.693 0.2 1 425 548 118 ILE N N 128.889 0.5 1 426 549 119 PRO C C 176.887 0.2 1 427 550 120 THR H H 7.981 0.05 1 428 550 120 THR C C 174.629 0.2 1 429 550 120 THR N N 113.834 0.5 1 430 551 121 GLU H H 8.381 0.05 1 431 551 121 GLU C C 175.987 0.2 1 432 551 121 GLU N N 122.331 0.5 1 433 552 122 ASP H H 8.367 0.05 1 434 552 122 ASP C C 176.611 0.2 1 435 552 122 ASP CG C 180.107 0.2 1 436 552 122 ASP N N 121.402 0.5 1 437 553 123 VAL H H 8.131 0.05 1 438 553 123 VAL C C 176.611 0.2 1 439 553 123 VAL N N 119.990 0.5 1 440 554 124 SER H H 8.442 0.05 1 441 554 124 SER C C 175.363 0.2 1 442 554 124 SER N N 118.963 0.5 1 443 555 125 GLY H H 8.377 0.05 1 444 555 125 GLY C C 174.270 0.2 1 445 555 125 GLY N N 110.639 0.5 1 446 556 126 LEU H H 7.947 0.05 1 447 556 126 LEU C C 177.407 0.2 1 448 556 126 LEU N N 121.294 0.5 1 449 557 127 SER H H 8.352 0.05 1 450 557 127 SER C C 174.754 0.2 1 451 557 127 SER N N 116.704 0.5 1 452 558 128 LEU H H 8.295 0.05 1 453 558 128 LEU C C 177.673 0.2 1 454 558 128 LEU N N 124.118 0.5 1 455 559 129 GLU H H 8.338 0.05 1 456 559 129 GLU C C 176.549 0.2 1 457 559 129 GLU N N 120.321 0.5 1 458 560 130 GLU H H 8.202 0.05 1 459 560 130 GLU C C 176.018 0.2 1 460 560 130 GLU N N 121.013 0.5 1 461 561 131 GLN H H 8.250 0.05 1 462 561 131 GLN HE21 H 6.814 0.05 2 463 561 131 GLN HE22 H 7.518 0.05 2 464 561 131 GLN C C 174.817 0.2 1 465 561 131 GLN CD C 180.775 0.2 1 466 561 131 GLN N N 121.754 0.5 1 467 561 131 GLN NE2 N 112.713 0.5 1 468 562 132 LEU H H 7.867 0.05 1 469 562 132 LEU C C 182.371 0.2 1 470 562 132 LEU N N 129.691 0.5 1 stop_ save_