data_11427 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR assignments of ubiquitin fold domain (UFD) in SUMO-activating enzyme subunit 2 from rice ; _BMRB_accession_number 11427 _BMRB_flat_file_name bmr11427.str _Entry_type original _Submission_date 2011-02-10 _Accession_date 2011-02-14 _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 Suzuki Rintaro . . 2 Tsuchiya Wataru . . 3 Shindo Heisaburo . . 4 Yamazaki Toshimasa . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 711 "13C chemical shifts" 542 "15N chemical shifts" 124 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-07-01 update BMRB 'update entry citation' 2011-05-29 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR assignments of ubiquitin fold domain (UFD) in SUMO-activating enzyme subunit 2 from rice.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21523438 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Suzuki Rintaro . . 2 Tsuchiya Wataru . . 3 Shindo Heisaburo . . 4 Yamazaki Toshimasa . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name SAE2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label SAE2 $SAE2 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_SAE2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SAE2 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 120 _Mol_residue_sequence ; GPLGSSETPLLLEVNTKTTK LREVIEKIIKSKLGMNLPLV MIGSTLVFEDGEGLEEDEAA NYALNLEKVLAELPAPVVND TKLTVEDFQQELSCSINIKH RDEFDEEKEPDGMVLSGWSA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 431 GLY 2 432 PRO 3 433 LEU 4 434 GLY 5 435 SER 6 436 SER 7 437 GLU 8 438 THR 9 439 PRO 10 440 LEU 11 441 LEU 12 442 LEU 13 443 GLU 14 444 VAL 15 445 ASN 16 446 THR 17 447 LYS 18 448 THR 19 449 THR 20 450 LYS 21 451 LEU 22 452 ARG 23 453 GLU 24 454 VAL 25 455 ILE 26 456 GLU 27 457 LYS 28 458 ILE 29 459 ILE 30 460 LYS 31 461 SER 32 462 LYS 33 463 LEU 34 464 GLY 35 465 MET 36 466 ASN 37 467 LEU 38 468 PRO 39 469 LEU 40 470 VAL 41 471 MET 42 472 ILE 43 473 GLY 44 474 SER 45 475 THR 46 476 LEU 47 477 VAL 48 478 PHE 49 479 GLU 50 480 ASP 51 481 GLY 52 482 GLU 53 483 GLY 54 484 LEU 55 485 GLU 56 486 GLU 57 487 ASP 58 488 GLU 59 489 ALA 60 490 ALA 61 491 ASN 62 492 TYR 63 493 ALA 64 494 LEU 65 495 ASN 66 496 LEU 67 497 GLU 68 498 LYS 69 499 VAL 70 500 LEU 71 501 ALA 72 502 GLU 73 503 LEU 74 504 PRO 75 505 ALA 76 506 PRO 77 507 VAL 78 508 VAL 79 509 ASN 80 510 ASP 81 511 THR 82 512 LYS 83 513 LEU 84 514 THR 85 515 VAL 86 516 GLU 87 517 ASP 88 518 PHE 89 519 GLN 90 520 GLN 91 521 GLU 92 522 LEU 93 523 SER 94 524 CYS 95 525 SER 96 526 ILE 97 527 ASN 98 528 ILE 99 529 LYS 100 530 HIS 101 531 ARG 102 532 ASP 103 533 GLU 104 534 PHE 105 535 ASP 106 536 GLU 107 537 GLU 108 538 LYS 109 539 GLU 110 540 PRO 111 541 ASP 112 542 GLY 113 543 MET 114 544 VAL 115 545 LEU 116 546 SER 117 547 GLY 118 548 TRP 119 549 SER 120 550 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 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 GB EEC82353 "hypothetical protein OsI_26664 [Oryza sativa Indica Group]" 95.83 634 100.00 100.00 1.02e-69 GB EEE67493 "hypothetical protein OsJ_24922 [Oryza sativa Japonica Group]" 95.83 634 100.00 100.00 1.19e-69 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $SAE2 rice 4530 Eukaryota Viridiplantae Oryza sativa 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 $SAE2 'recombinant technology' 'E. coli' Escherichia coli . pGEX-6P-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 $SAE2 1.28 mM '[U-13C; U-15N]' 'potassium phosphate' 10 mM 'natural abundance' 'sodium chloride' 100 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 $SAE2 1.18 mM '[U-13C; U-15N]' 'potassium phosphate' 10 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version 3.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 'released at Feb 10, 2006' loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 750 _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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNHB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $sample_2 save_ save_3D_HCACO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_C(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ save_3D_H(CCO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_15N-separated_NOESY-HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY-HSQC' _Sample_label $sample_1 save_ save_3D_13C/15N-separated_NOESY-HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C/15N-separated NOESY-HSQC' _Sample_label $sample_1 save_ save_3D_13C-separated_NOESY-HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY-HSQC' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7 . pH pressure 1 . atm temperature 298 . 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 TSP C 13 'methyl carbons' ppm 0 external direct . . . 1 TSP H 1 'methyl protons' ppm 0 external direct . . . 1 'ammonium hydroxide' N 15 nitrogen ppm 0 external direct . . . 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '3D CBCA(CO)NH' '3D HNCA' '3D HNHB' '3D HCACO' '3D HCCH-TOCSY' '3D C(CO)NH' '3D H(CCO)NH' '3D HBHA(CO)NH' '3D 15N-separated NOESY-HSQC' '3D 13C/15N-separated NOESY-HSQC' '3D 13C-separated NOESY-HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name SAE2 _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 HA2 H 3.935 0.002 2 2 431 1 GLY HA3 H 3.906 0.004 2 3 431 1 GLY CA C 43.110 0.026 1 4 432 2 PRO HA H 4.506 0.007 1 5 432 2 PRO HB2 H 2.277 0.008 2 6 432 2 PRO HB3 H 1.941 0.009 2 7 432 2 PRO HD2 H 3.561 0.002 2 8 432 2 PRO HD3 H 3.516 0.002 2 9 432 2 PRO HG2 H 1.990 0.005 2 10 432 2 PRO HG3 H 1.990 0.005 2 11 432 2 PRO C C 176.724 0.007 1 12 432 2 PRO CA C 62.673 0.103 1 13 432 2 PRO CB C 32.000 0.058 1 14 432 2 PRO CD C 49.420 0.097 1 15 432 2 PRO CG C 26.744 0.043 1 16 433 3 LEU H H 8.503 0.005 1 17 433 3 LEU HA H 4.356 0.009 1 18 433 3 LEU HB2 H 1.636 0.004 2 19 433 3 LEU HB3 H 1.590 0.005 2 20 433 3 LEU HD1 H 0.887 0.007 2 21 433 3 LEU HD2 H 0.849 0.006 2 22 433 3 LEU HG H 1.629 0.008 1 23 433 3 LEU C C 177.459 0.011 1 24 433 3 LEU CA C 55.138 0.078 1 25 433 3 LEU CB C 42.036 0.070 1 26 433 3 LEU CD1 C 24.747 0.075 2 27 433 3 LEU CD2 C 23.659 0.117 2 28 433 3 LEU CG C 26.711 0.142 1 29 433 3 LEU N N 122.266 0.044 1 30 434 4 GLY H H 8.474 0.007 1 31 434 4 GLY HA2 H 4.086 0.013 2 32 434 4 GLY HA3 H 3.994 0.010 2 33 434 4 GLY C C 173.802 0.021 1 34 434 4 GLY CA C 44.981 0.061 1 35 434 4 GLY N N 110.006 0.032 1 36 435 5 SER H H 8.182 0.005 1 37 435 5 SER HA H 4.534 0.011 1 38 435 5 SER HB2 H 3.985 0.009 2 39 435 5 SER HB3 H 3.871 0.007 2 40 435 5 SER C C 174.529 0.009 1 41 435 5 SER CA C 57.833 0.051 1 42 435 5 SER CB C 63.985 0.057 1 43 435 5 SER N N 115.589 0.058 1 44 436 6 SER H H 8.469 0.005 1 45 436 6 SER HA H 4.425 0.007 1 46 436 6 SER HB2 H 3.916 0.001 2 47 436 6 SER HB3 H 3.874 0.003 2 48 436 6 SER C C 174.567 0.004 1 49 436 6 SER CA C 58.718 0.096 1 50 436 6 SER CB C 63.351 0.104 1 51 436 6 SER N N 117.162 0.037 1 52 437 7 GLU H H 8.443 0.004 1 53 437 7 GLU HA H 4.308 0.010 1 54 437 7 GLU HB2 H 1.944 0.012 2 55 437 7 GLU HB3 H 2.076 0.013 2 56 437 7 GLU HG2 H 2.237 0.014 2 57 437 7 GLU HG3 H 2.237 0.014 2 58 437 7 GLU C C 176.163 0.005 1 59 437 7 GLU CA C 56.618 0.045 1 60 437 7 GLU CB C 29.918 0.100 1 61 437 7 GLU CG C 36.125 0.088 1 62 437 7 GLU N N 121.637 0.052 1 63 438 8 THR H H 8.007 0.005 1 64 438 8 THR HA H 4.585 0.011 1 65 438 8 THR HB H 4.148 0.009 1 66 438 8 THR HG2 H 1.244 0.012 1 67 438 8 THR C C 172.014 . 1 68 438 8 THR CA C 59.183 0.056 1 69 438 8 THR CB C 69.658 0.052 1 70 438 8 THR CG2 C 21.307 0.064 1 71 438 8 THR N N 117.174 0.045 1 72 439 9 PRO HA H 4.567 0.011 1 73 439 9 PRO HB2 H 2.068 0.013 2 74 439 9 PRO HB3 H 1.878 0.006 2 75 439 9 PRO HD2 H 3.805 0.007 2 76 439 9 PRO HD3 H 3.688 0.006 2 77 439 9 PRO HG2 H 1.953 0.020 2 78 439 9 PRO HG3 H 1.953 0.020 2 79 439 9 PRO C C 176.512 0.005 1 80 439 9 PRO CA C 62.531 0.060 1 81 439 9 PRO CB C 31.944 0.071 1 82 439 9 PRO CD C 50.706 0.055 1 83 439 9 PRO CG C 26.927 0.090 1 84 440 10 LEU H H 8.396 0.007 1 85 440 10 LEU HA H 4.710 0.013 1 86 440 10 LEU HB2 H 1.833 0.008 2 87 440 10 LEU HB3 H 1.477 0.013 2 88 440 10 LEU HD1 H 0.855 0.001 2 89 440 10 LEU HD2 H 0.871 0.006 2 90 440 10 LEU HG H 1.833 0.009 1 91 440 10 LEU C C 174.949 0.009 1 92 440 10 LEU CA C 54.284 0.053 1 93 440 10 LEU CB C 43.168 0.073 1 94 440 10 LEU CD1 C 26.197 0.089 2 95 440 10 LEU CD2 C 23.592 0.125 2 96 440 10 LEU CG C 27.303 0.087 1 97 440 10 LEU N N 121.394 0.063 1 98 441 11 LEU H H 8.438 0.008 1 99 441 11 LEU HA H 5.160 0.009 1 100 441 11 LEU HB2 H 1.420 0.012 2 101 441 11 LEU HB3 H 1.781 0.014 2 102 441 11 LEU HD1 H 0.853 0.008 2 103 441 11 LEU HD2 H 0.853 0.008 2 104 441 11 LEU HG H 1.470 0.011 1 105 441 11 LEU C C 173.907 0.008 1 106 441 11 LEU CA C 53.607 0.105 1 107 441 11 LEU CB C 44.969 0.086 1 108 441 11 LEU CD1 C 25.545 0.021 2 109 441 11 LEU CD2 C 23.928 0.006 2 110 441 11 LEU CG C 27.264 0.080 1 111 441 11 LEU N N 124.387 0.029 1 112 442 12 LEU H H 9.023 0.008 1 113 442 12 LEU HA H 5.291 0.012 1 114 442 12 LEU HB2 H 0.837 0.008 2 115 442 12 LEU HB3 H 1.810 0.014 2 116 442 12 LEU HD1 H 0.627 0.008 2 117 442 12 LEU HD2 H 0.730 0.007 2 118 442 12 LEU HG H 1.173 0.010 1 119 442 12 LEU C C 173.985 0.021 1 120 442 12 LEU CA C 52.512 0.056 1 121 442 12 LEU CB C 45.332 0.097 1 122 442 12 LEU CD1 C 25.713 0.140 2 123 442 12 LEU CD2 C 23.654 0.092 2 124 442 12 LEU CG C 27.231 0.103 1 125 442 12 LEU N N 127.255 0.059 1 126 443 13 GLU H H 9.034 0.006 1 127 443 13 GLU HA H 5.698 0.007 1 128 443 13 GLU HB2 H 2.106 0.009 2 129 443 13 GLU HB3 H 1.954 0.014 2 130 443 13 GLU HG2 H 2.025 0.013 2 131 443 13 GLU HG3 H 2.319 0.008 2 132 443 13 GLU C C 175.552 0.005 1 133 443 13 GLU CA C 54.363 0.093 1 134 443 13 GLU CB C 31.432 0.064 1 135 443 13 GLU CG C 37.298 0.095 1 136 443 13 GLU N N 127.428 0.085 1 137 444 14 VAL H H 8.632 0.004 1 138 444 14 VAL HA H 4.576 0.014 1 139 444 14 VAL HB H 1.938 0.011 1 140 444 14 VAL HG1 H 0.679 0.009 2 141 444 14 VAL HG2 H 0.817 0.032 2 142 444 14 VAL C C 171.456 0.013 1 143 444 14 VAL CA C 59.344 0.164 1 144 444 14 VAL CB C 33.717 0.083 1 145 444 14 VAL CG1 C 19.111 0.070 2 146 444 14 VAL CG2 C 22.548 0.091 2 147 444 14 VAL N N 120.161 0.054 1 148 445 15 ASN H H 9.452 0.005 1 149 445 15 ASN HA H 4.927 0.009 1 150 445 15 ASN HB2 H 2.936 0.012 2 151 445 15 ASN HB3 H 3.320 0.009 2 152 445 15 ASN HD21 H 7.905 0.007 2 153 445 15 ASN HD22 H 7.395 0.005 2 154 445 15 ASN C C 177.539 0.007 1 155 445 15 ASN CA C 53.063 0.062 1 156 445 15 ASN CB C 37.441 0.084 1 157 445 15 ASN CG C 177.806 0.014 1 158 445 15 ASN N N 125.637 0.029 1 159 445 15 ASN ND2 N 114.395 0.049 1 160 446 16 THR H H 9.268 0.005 1 161 446 16 THR HA H 4.090 0.005 1 162 446 16 THR HB H 4.720 0.013 1 163 446 16 THR HG2 H 1.319 0.007 1 164 446 16 THR C C 172.969 0.001 1 165 446 16 THR CA C 64.311 0.084 1 166 446 16 THR CB C 69.657 0.095 1 167 446 16 THR CG2 C 23.647 0.103 1 168 446 16 THR N N 121.158 0.062 1 169 447 17 LYS H H 8.635 0.006 1 170 447 17 LYS HA H 4.331 0.010 1 171 447 17 LYS HB2 H 2.178 0.009 2 172 447 17 LYS HB3 H 1.997 0.009 2 173 447 17 LYS HD2 H 1.662 0.018 2 174 447 17 LYS HD3 H 1.662 0.018 2 175 447 17 LYS HE2 H 2.821 0.006 2 176 447 17 LYS HE3 H 2.821 0.006 2 177 447 17 LYS HG2 H 1.456 0.007 2 178 447 17 LYS HG3 H 1.311 0.012 2 179 447 17 LYS C C 177.599 0.007 1 180 447 17 LYS CA C 56.813 0.097 1 181 447 17 LYS CB C 32.697 0.131 1 182 447 17 LYS CD C 28.690 0.091 1 183 447 17 LYS CE C 41.601 0.065 1 184 447 17 LYS CG C 25.526 0.074 1 185 447 17 LYS N N 117.082 0.051 1 186 448 18 THR H H 7.197 0.006 1 187 448 18 THR HA H 4.609 0.008 1 188 448 18 THR HB H 4.388 0.007 1 189 448 18 THR HG1 H 5.221 0.007 1 190 448 18 THR HG2 H 1.115 0.008 1 191 448 18 THR C C 174.697 0.005 1 192 448 18 THR CA C 61.372 0.061 1 193 448 18 THR CB C 69.596 0.046 1 194 448 18 THR CG2 C 20.493 0.113 1 195 448 18 THR N N 105.105 0.040 1 196 449 19 THR H H 7.486 0.006 1 197 449 19 THR HA H 4.334 0.010 1 198 449 19 THR HB H 3.762 0.009 1 199 449 19 THR HG1 H 5.686 0.007 1 200 449 19 THR HG2 H 1.157 0.011 1 201 449 19 THR C C 172.941 0.006 1 202 449 19 THR CA C 63.409 0.144 1 203 449 19 THR CB C 69.290 0.081 1 204 449 19 THR CG2 C 21.122 0.110 1 205 449 19 THR N N 120.987 0.038 1 206 450 20 LYS H H 8.986 0.007 1 207 450 20 LYS HA H 4.655 0.011 1 208 450 20 LYS HB2 H 1.634 0.008 2 209 450 20 LYS HB3 H 2.046 0.012 2 210 450 20 LYS HD2 H 1.635 0.008 2 211 450 20 LYS HD3 H 1.635 0.008 2 212 450 20 LYS HE2 H 3.047 0.003 2 213 450 20 LYS HE3 H 3.001 0.005 2 214 450 20 LYS HG2 H 1.521 0.009 2 215 450 20 LYS HG3 H 1.166 0.010 2 216 450 20 LYS C C 178.541 0.002 1 217 450 20 LYS CA C 55.436 0.060 1 218 450 20 LYS CB C 33.617 0.110 1 219 450 20 LYS CD C 29.653 0.104 1 220 450 20 LYS CE C 42.015 0.094 1 221 450 20 LYS CG C 26.078 0.072 1 222 450 20 LYS N N 126.380 0.045 1 223 451 21 LEU H H 8.460 0.007 1 224 451 21 LEU HA H 3.892 0.015 1 225 451 21 LEU HB2 H 1.418 0.009 2 226 451 21 LEU HB3 H 2.391 0.010 2 227 451 21 LEU HD1 H 0.699 0.002 2 228 451 21 LEU HD2 H 0.761 0.010 2 229 451 21 LEU HG H 1.364 0.010 1 230 451 21 LEU C C 178.319 0.010 1 231 451 21 LEU CA C 58.429 0.086 1 232 451 21 LEU CB C 39.724 0.091 1 233 451 21 LEU CD1 C 21.186 0.169 2 234 451 21 LEU CD2 C 25.338 0.157 2 235 451 21 LEU CG C 26.638 0.072 1 236 451 21 LEU N N 122.487 0.046 1 237 452 22 ARG H H 9.207 0.006 1 238 452 22 ARG HA H 3.574 0.007 1 239 452 22 ARG HB2 H 1.485 0.012 2 240 452 22 ARG HB3 H 1.946 0.007 2 241 452 22 ARG HD2 H 3.198 0.007 2 242 452 22 ARG HD3 H 3.094 0.013 2 243 452 22 ARG HE H 7.789 0.010 1 244 452 22 ARG HG2 H 1.476 0.009 2 245 452 22 ARG HG3 H 1.476 0.009 2 246 452 22 ARG C C 176.382 0.007 1 247 452 22 ARG CA C 59.553 0.036 1 248 452 22 ARG CB C 29.788 0.118 1 249 452 22 ARG CD C 42.611 0.075 1 250 452 22 ARG CG C 26.097 0.072 1 251 452 22 ARG CZ C 159.429 0.009 1 252 452 22 ARG N N 116.116 0.029 1 253 452 22 ARG NE N 82.784 0.064 1 254 453 23 GLU H H 7.122 0.007 1 255 453 23 GLU HA H 4.103 0.009 1 256 453 23 GLU HB2 H 2.206 0.015 2 257 453 23 GLU HB3 H 1.991 0.013 2 258 453 23 GLU HG2 H 2.278 0.010 2 259 453 23 GLU HG3 H 2.225 0.008 2 260 453 23 GLU C C 178.552 0.003 1 261 453 23 GLU CA C 58.863 0.077 1 262 453 23 GLU CB C 29.641 0.084 1 263 453 23 GLU CG C 37.305 0.106 1 264 453 23 GLU N N 115.999 0.054 1 265 454 24 VAL H H 7.010 0.009 1 266 454 24 VAL HA H 3.406 0.006 1 267 454 24 VAL HB H 2.076 0.010 1 268 454 24 VAL HG1 H 0.602 0.014 2 269 454 24 VAL HG2 H 0.936 0.011 2 270 454 24 VAL C C 178.369 0.004 1 271 454 24 VAL CA C 65.904 0.043 1 272 454 24 VAL CB C 31.631 0.090 1 273 454 24 VAL CG1 C 19.888 0.138 2 274 454 24 VAL CG2 C 22.995 0.088 2 275 454 24 VAL N N 117.463 0.027 1 276 455 25 ILE H H 8.213 0.008 1 277 455 25 ILE HA H 3.398 0.011 1 278 455 25 ILE HB H 1.731 0.010 1 279 455 25 ILE HD1 H 0.099 0.012 1 280 455 25 ILE HG12 H 0.974 0.006 2 281 455 25 ILE HG13 H 0.794 0.005 2 282 455 25 ILE HG2 H 0.519 0.011 1 283 455 25 ILE C C 175.965 0.002 1 284 455 25 ILE CA C 64.067 0.102 1 285 455 25 ILE CB C 36.002 0.098 1 286 455 25 ILE CD1 C 11.587 0.046 1 287 455 25 ILE CG1 C 27.769 0.180 1 288 455 25 ILE CG2 C 16.673 0.061 1 289 455 25 ILE N N 119.678 0.085 1 290 456 26 GLU H H 8.482 0.006 1 291 456 26 GLU HA H 3.876 0.010 1 292 456 26 GLU HB2 H 1.965 0.012 2 293 456 26 GLU HB3 H 1.965 0.012 2 294 456 26 GLU HG2 H 2.340 0.011 2 295 456 26 GLU HG3 H 2.200 0.016 2 296 456 26 GLU C C 178.653 0.005 1 297 456 26 GLU CA C 59.482 0.052 1 298 456 26 GLU CB C 29.683 0.059 1 299 456 26 GLU CG C 36.092 0.048 1 300 456 26 GLU N N 115.645 0.033 1 301 457 27 LYS H H 8.171 0.008 1 302 457 27 LYS HA H 4.122 0.011 1 303 457 27 LYS HB2 H 1.963 0.011 2 304 457 27 LYS HB3 H 1.671 0.010 2 305 457 27 LYS HD2 H 1.582 0.010 2 306 457 27 LYS HD3 H 1.582 0.010 2 307 457 27 LYS HE2 H 2.959 0.007 2 308 457 27 LYS HE3 H 2.959 0.007 2 309 457 27 LYS HG2 H 1.634 0.011 2 310 457 27 LYS HG3 H 1.424 0.014 2 311 457 27 LYS C C 176.977 0.009 1 312 457 27 LYS CA C 58.881 0.111 1 313 457 27 LYS CB C 32.705 0.082 1 314 457 27 LYS CD C 29.222 0.076 1 315 457 27 LYS CE C 41.914 0.080 1 316 457 27 LYS CG C 26.112 0.101 1 317 457 27 LYS N N 114.846 0.048 1 318 458 28 ILE H H 7.329 0.009 1 319 458 28 ILE HA H 4.194 0.011 1 320 458 28 ILE HB H 2.506 0.008 1 321 458 28 ILE HD1 H 0.510 0.007 1 322 458 28 ILE HG12 H 1.650 0.010 2 323 458 28 ILE HG13 H 1.233 0.009 2 324 458 28 ILE HG2 H 0.638 0.009 1 325 458 28 ILE C C 176.000 0.009 1 326 458 28 ILE CA C 59.007 0.073 1 327 458 28 ILE CB C 35.482 0.058 1 328 458 28 ILE CD1 C 8.009 0.061 1 329 458 28 ILE CG1 C 26.111 0.084 1 330 458 28 ILE CG2 C 17.234 0.071 1 331 458 28 ILE N N 113.823 0.022 1 332 459 29 ILE H H 7.641 0.008 1 333 459 29 ILE HA H 3.345 0.017 1 334 459 29 ILE HB H 2.265 0.008 1 335 459 29 ILE HD1 H 0.582 0.011 1 336 459 29 ILE HG12 H 1.323 0.007 2 337 459 29 ILE HG13 H 0.947 0.010 2 338 459 29 ILE HG2 H 0.869 0.011 1 339 459 29 ILE C C 175.142 0.006 1 340 459 29 ILE CA C 65.363 0.065 1 341 459 29 ILE CB C 36.991 0.104 1 342 459 29 ILE CD1 C 12.902 0.087 1 343 459 29 ILE CG1 C 28.910 0.075 1 344 459 29 ILE CG2 C 18.673 0.079 1 345 459 29 ILE N N 119.911 0.050 1 346 460 30 LYS H H 8.486 0.007 1 347 460 30 LYS HA H 4.324 0.009 1 348 460 30 LYS HB2 H 1.780 0.010 2 349 460 30 LYS HB3 H 1.955 0.008 2 350 460 30 LYS HD2 H 1.604 0.004 2 351 460 30 LYS HD3 H 1.558 0.006 2 352 460 30 LYS HE2 H 2.881 0.006 2 353 460 30 LYS HE3 H 2.615 0.004 2 354 460 30 LYS HG2 H 1.373 0.010 2 355 460 30 LYS HG3 H 1.373 0.010 2 356 460 30 LYS C C 179.028 0.002 1 357 460 30 LYS CA C 58.739 0.130 1 358 460 30 LYS CB C 31.817 0.155 1 359 460 30 LYS CD C 29.425 0.093 1 360 460 30 LYS CE C 41.979 0.057 1 361 460 30 LYS CG C 25.707 0.081 1 362 460 30 LYS N N 115.661 0.028 1 363 461 31 SER H H 6.882 0.007 1 364 461 31 SER HA H 4.194 0.009 1 365 461 31 SER HB2 H 3.987 0.015 2 366 461 31 SER HB3 H 3.873 0.009 2 367 461 31 SER C C 175.168 0.005 1 368 461 31 SER CA C 61.463 0.067 1 369 461 31 SER CB C 62.721 0.118 1 370 461 31 SER N N 109.155 0.056 1 371 462 32 LYS H H 6.901 0.008 1 372 462 32 LYS HA H 4.376 0.012 1 373 462 32 LYS HB2 H 1.988 0.012 2 374 462 32 LYS HB3 H 1.525 0.009 2 375 462 32 LYS HD2 H 1.530 0.013 2 376 462 32 LYS HD3 H 1.530 0.013 2 377 462 32 LYS HE2 H 2.964 0.009 2 378 462 32 LYS HE3 H 2.964 0.009 2 379 462 32 LYS HG2 H 1.494 0.008 2 380 462 32 LYS HG3 H 1.420 0.009 2 381 462 32 LYS C C 177.346 0.007 1 382 462 32 LYS CA C 57.985 0.104 1 383 462 32 LYS CB C 32.069 0.125 1 384 462 32 LYS CD C 28.765 0.048 1 385 462 32 LYS CE C 41.817 0.074 1 386 462 32 LYS CG C 24.848 0.193 1 387 462 32 LYS N N 116.168 0.039 1 388 463 33 LEU H H 7.546 0.005 1 389 463 33 LEU HA H 3.997 0.008 1 390 463 33 LEU HB2 H 2.250 0.007 2 391 463 33 LEU HB3 H 1.219 0.007 2 392 463 33 LEU HD1 H 0.520 0.011 2 393 463 33 LEU HD2 H 0.039 0.010 2 394 463 33 LEU HG H 1.223 0.006 1 395 463 33 LEU C C 177.219 0.005 1 396 463 33 LEU CA C 55.011 0.081 1 397 463 33 LEU CB C 40.229 0.041 1 398 463 33 LEU CD1 C 25.390 0.121 2 399 463 33 LEU CD2 C 21.266 0.062 2 400 463 33 LEU CG C 26.174 0.075 1 401 463 33 LEU N N 114.224 0.047 1 402 464 34 GLY H H 6.877 0.007 1 403 464 34 GLY HA2 H 3.829 0.006 2 404 464 34 GLY HA3 H 3.829 0.006 2 405 464 34 GLY C C 174.457 0.006 1 406 464 34 GLY CA C 46.126 0.037 1 407 464 34 GLY N N 104.819 0.046 1 408 465 35 MET H H 7.673 0.006 1 409 465 35 MET HA H 4.183 0.010 1 410 465 35 MET HB2 H 1.651 0.020 2 411 465 35 MET HB3 H 1.651 0.020 2 412 465 35 MET HG2 H 2.356 0.014 2 413 465 35 MET HG3 H 2.104 0.013 2 414 465 35 MET C C 173.693 0.007 1 415 465 35 MET CA C 55.583 0.169 1 416 465 35 MET CB C 32.049 0.087 1 417 465 35 MET CG C 33.156 0.098 1 418 465 35 MET N N 118.513 0.034 1 419 466 36 ASN H H 7.992 0.009 1 420 466 36 ASN HA H 4.581 0.008 1 421 466 36 ASN HB2 H 2.782 0.006 2 422 466 36 ASN HB3 H 2.743 0.004 2 423 466 36 ASN HD21 H 7.573 0.007 2 424 466 36 ASN HD22 H 6.863 0.008 2 425 466 36 ASN C C 174.615 0.004 1 426 466 36 ASN CA C 54.661 0.093 1 427 466 36 ASN CB C 39.947 0.104 1 428 466 36 ASN CG C 176.266 0.015 1 429 466 36 ASN N N 118.180 0.044 1 430 466 36 ASN ND2 N 113.559 0.061 1 431 467 37 LEU H H 8.795 0.008 1 432 467 37 LEU HA H 4.765 0.010 1 433 467 37 LEU HB2 H 1.618 0.009 2 434 467 37 LEU HB3 H 1.618 0.009 2 435 467 37 LEU HD1 H 0.893 0.005 2 436 467 37 LEU HD2 H 0.845 0.007 2 437 467 37 LEU HG H 1.439 0.012 1 438 467 37 LEU CA C 51.854 0.073 1 439 467 37 LEU CB C 42.597 0.098 1 440 467 37 LEU CD1 C 25.150 0.065 2 441 467 37 LEU CD2 C 23.788 0.084 2 442 467 37 LEU CG C 26.113 0.081 1 443 467 37 LEU N N 122.068 0.046 1 444 468 38 PRO HA H 4.818 0.010 1 445 468 38 PRO HB2 H 1.740 0.007 2 446 468 38 PRO HB3 H 1.533 0.010 2 447 468 38 PRO HD2 H 3.899 0.010 2 448 468 38 PRO HD3 H 3.299 0.008 2 449 468 38 PRO HG2 H 2.085 0.013 2 450 468 38 PRO HG3 H 1.592 0.010 2 451 468 38 PRO C C 174.992 0.004 1 452 468 38 PRO CA C 62.580 0.106 1 453 468 38 PRO CB C 33.357 0.139 1 454 468 38 PRO CD C 48.899 0.061 1 455 468 38 PRO CG C 26.239 0.082 1 456 469 39 LEU H H 8.804 0.007 1 457 469 39 LEU HA H 4.911 0.013 1 458 469 39 LEU HB2 H 1.604 0.006 2 459 469 39 LEU HB3 H 1.643 0.009 2 460 469 39 LEU HD1 H 0.881 0.006 2 461 469 39 LEU HD2 H 0.841 0.006 2 462 469 39 LEU HG H 1.591 0.010 1 463 469 39 LEU C C 176.072 0.002 1 464 469 39 LEU CA C 54.625 0.109 1 465 469 39 LEU CB C 43.664 0.079 1 466 469 39 LEU CD1 C 24.966 0.154 2 467 469 39 LEU CD2 C 25.485 0.081 2 468 469 39 LEU CG C 27.943 0.081 1 469 469 39 LEU N N 120.872 0.060 1 470 470 40 VAL H H 8.841 0.006 1 471 470 40 VAL HA H 4.776 0.011 1 472 470 40 VAL HB H 2.001 0.011 1 473 470 40 VAL HG1 H 0.718 0.011 2 474 470 40 VAL HG2 H 0.841 0.007 2 475 470 40 VAL C C 173.933 0.017 1 476 470 40 VAL CA C 61.195 0.080 1 477 470 40 VAL CB C 33.229 0.082 1 478 470 40 VAL CG1 C 21.179 0.111 2 479 470 40 VAL CG2 C 20.514 0.160 2 480 470 40 VAL N N 121.867 0.069 1 481 471 41 MET H H 9.311 0.008 1 482 471 41 MET HA H 5.290 0.007 1 483 471 41 MET HB2 H 1.834 0.011 2 484 471 41 MET HB3 H 1.968 0.011 2 485 471 41 MET HG2 H 2.251 0.011 2 486 471 41 MET HG3 H 2.251 0.011 2 487 471 41 MET C C 173.788 0.008 1 488 471 41 MET CA C 54.020 0.101 1 489 471 41 MET CB C 36.729 0.072 1 490 471 41 MET CG C 31.831 0.118 1 491 471 41 MET N N 127.469 0.028 1 492 472 42 ILE H H 8.644 0.006 1 493 472 42 ILE HA H 4.492 0.009 1 494 472 42 ILE HB H 1.724 0.010 1 495 472 42 ILE HD1 H 0.785 0.005 1 496 472 42 ILE HG12 H 1.402 0.012 2 497 472 42 ILE HG13 H 1.115 0.011 2 498 472 42 ILE HG2 H 0.843 0.012 1 499 472 42 ILE C C 176.867 0.004 1 500 472 42 ILE CA C 60.250 0.081 1 501 472 42 ILE CB C 38.371 0.099 1 502 472 42 ILE CD1 C 15.027 0.057 1 503 472 42 ILE CG1 C 28.070 0.134 1 504 472 42 ILE CG2 C 18.337 0.151 1 505 472 42 ILE N N 122.315 0.046 1 506 473 43 GLY H H 9.251 0.007 1 507 473 43 GLY HA2 H 4.082 0.008 2 508 473 43 GLY HA3 H 3.634 0.007 2 509 473 43 GLY C C 174.419 . 1 510 473 43 GLY CA C 46.960 0.149 1 511 473 43 GLY N N 118.738 0.038 1 512 474 44 SER H H 8.791 0.007 1 513 474 44 SER HA H 4.620 0.007 1 514 474 44 SER HB2 H 4.042 0.011 2 515 474 44 SER HB3 H 3.869 0.009 2 516 474 44 SER C C 173.849 0.010 1 517 474 44 SER CA C 57.919 0.098 1 518 474 44 SER CB C 63.473 0.073 1 519 474 44 SER N N 122.065 0.052 1 520 475 45 THR H H 8.348 0.004 1 521 475 45 THR HA H 4.304 0.007 1 522 475 45 THR HB H 4.224 0.008 1 523 475 45 THR HG2 H 1.110 0.008 1 524 475 45 THR C C 173.011 0.008 1 525 475 45 THR CA C 62.526 0.084 1 526 475 45 THR CB C 69.338 0.166 1 527 475 45 THR CG2 C 21.133 0.158 1 528 475 45 THR N N 120.323 0.029 1 529 476 46 LEU H H 8.979 0.008 1 530 476 46 LEU HA H 4.457 0.009 1 531 476 46 LEU HB2 H 1.735 0.005 2 532 476 46 LEU HB3 H 1.696 0.008 2 533 476 46 LEU HD1 H 0.902 0.006 2 534 476 46 LEU HD2 H 0.827 0.012 2 535 476 46 LEU HG H 1.486 0.012 1 536 476 46 LEU C C 176.568 0.013 1 537 476 46 LEU CA C 55.827 0.154 1 538 476 46 LEU CB C 42.330 0.105 1 539 476 46 LEU CD1 C 24.511 0.091 2 540 476 46 LEU CD2 C 25.407 0.188 2 541 476 46 LEU CG C 27.856 0.082 1 542 476 46 LEU N N 131.334 0.038 1 543 477 47 VAL H H 8.682 0.006 1 544 477 47 VAL HA H 4.583 0.014 1 545 477 47 VAL HB H 2.174 0.007 1 546 477 47 VAL HG1 H 1.011 0.014 2 547 477 47 VAL HG2 H 0.834 0.010 2 548 477 47 VAL C C 174.302 0.002 1 549 477 47 VAL CA C 60.874 0.104 1 550 477 47 VAL CB C 33.255 0.069 1 551 477 47 VAL CG1 C 21.490 0.079 2 552 477 47 VAL CG2 C 19.384 0.152 2 553 477 47 VAL N N 117.177 0.034 1 554 478 48 PHE H H 7.398 0.007 1 555 478 48 PHE HA H 3.761 0.009 1 556 478 48 PHE HB2 H 3.176 0.009 2 557 478 48 PHE HB3 H 2.183 0.006 2 558 478 48 PHE HD1 H 6.959 0.011 3 559 478 48 PHE HD2 H 6.959 0.011 3 560 478 48 PHE HE1 H 7.233 0.019 3 561 478 48 PHE HE2 H 7.233 0.019 3 562 478 48 PHE C C 170.753 . 1 563 478 48 PHE CA C 60.718 0.077 1 564 478 48 PHE CB C 42.258 0.097 1 565 478 48 PHE CD1 C 130.482 0.135 3 566 478 48 PHE CD2 C 130.482 0.135 3 567 478 48 PHE CE1 C 131.787 0.094 3 568 478 48 PHE CE2 C 131.787 0.094 3 569 478 48 PHE N N 117.806 0.055 1 570 479 49 GLU H H 8.843 0.006 1 571 479 49 GLU HA H 4.211 0.012 1 572 479 49 GLU HB2 H 1.637 0.009 2 573 479 49 GLU HB3 H 1.637 0.009 2 574 479 49 GLU HG2 H 1.939 0.012 2 575 479 49 GLU HG3 H 1.845 0.006 2 576 479 49 GLU C C 171.702 0.003 1 577 479 49 GLU CA C 54.846 0.066 1 578 479 49 GLU CB C 32.529 0.077 1 579 479 49 GLU CG C 35.623 0.088 1 580 479 49 GLU N N 121.903 0.120 1 581 480 50 ASP H H 7.968 0.008 1 582 480 50 ASP HA H 4.460 0.011 1 583 480 50 ASP HB2 H 2.584 0.009 2 584 480 50 ASP HB3 H 2.519 0.006 2 585 480 50 ASP C C 175.190 0.003 1 586 480 50 ASP CA C 52.436 0.049 1 587 480 50 ASP CB C 43.210 0.093 1 588 480 50 ASP N N 121.406 0.060 1 589 481 51 GLY H H 8.135 0.005 1 590 481 51 GLY HA2 H 4.035 0.009 2 591 481 51 GLY HA3 H 3.827 0.008 2 592 481 51 GLY C C 173.501 0.008 1 593 481 51 GLY CA C 44.661 0.077 1 594 481 51 GLY N N 107.105 0.028 1 595 482 52 GLU H H 8.281 0.006 1 596 482 52 GLU HA H 4.295 0.011 1 597 482 52 GLU HB2 H 2.021 0.012 2 598 482 52 GLU HB3 H 1.920 0.020 2 599 482 52 GLU HG2 H 2.231 0.006 2 600 482 52 GLU HG3 H 2.231 0.006 2 601 482 52 GLU C C 177.108 0.004 1 602 482 52 GLU CA C 56.460 0.136 1 603 482 52 GLU CB C 30.105 0.139 1 604 482 52 GLU CG C 36.020 0.063 1 605 482 52 GLU N N 119.241 0.031 1 606 483 53 GLY H H 8.676 0.006 1 607 483 53 GLY HA2 H 3.915 0.004 2 608 483 53 GLY HA3 H 3.836 0.011 2 609 483 53 GLY C C 174.311 0.002 1 610 483 53 GLY CA C 45.354 0.098 1 611 483 53 GLY N N 109.689 0.022 1 612 484 54 LEU H H 7.494 0.008 1 613 484 54 LEU HA H 4.325 0.008 1 614 484 54 LEU HB2 H 1.682 0.010 2 615 484 54 LEU HB3 H 1.478 0.011 2 616 484 54 LEU HD1 H 0.805 0.004 2 617 484 54 LEU HD2 H 0.750 0.004 2 618 484 54 LEU HG H 1.525 0.012 1 619 484 54 LEU C C 177.738 0.017 1 620 484 54 LEU CA C 54.293 0.050 1 621 484 54 LEU CB C 42.517 0.095 1 622 484 54 LEU CD1 C 25.820 0.098 2 623 484 54 LEU CD2 C 22.883 0.098 2 624 484 54 LEU CG C 26.498 0.132 1 625 484 54 LEU N N 119.957 0.046 1 626 485 55 GLU H H 8.861 0.009 1 627 485 55 GLU HA H 4.259 0.012 1 628 485 55 GLU HB2 H 1.917 0.010 2 629 485 55 GLU HB3 H 2.268 0.017 2 630 485 55 GLU HG2 H 2.452 0.005 2 631 485 55 GLU HG3 H 2.338 0.013 2 632 485 55 GLU C C 177.335 0.016 1 633 485 55 GLU CA C 56.077 0.096 1 634 485 55 GLU CB C 29.740 0.103 1 635 485 55 GLU CG C 36.171 0.053 1 636 485 55 GLU N N 122.308 0.061 1 637 486 56 GLU H H 8.844 0.008 1 638 486 56 GLU HA H 3.943 0.009 1 639 486 56 GLU HB2 H 2.039 0.007 2 640 486 56 GLU HB3 H 2.039 0.007 2 641 486 56 GLU HG2 H 2.335 0.006 2 642 486 56 GLU HG3 H 2.280 0.002 2 643 486 56 GLU C C 178.467 0.017 1 644 486 56 GLU CA C 59.791 0.099 1 645 486 56 GLU CB C 29.571 0.045 1 646 486 56 GLU CG C 36.128 0.044 1 647 486 56 GLU N N 122.436 0.043 1 648 487 57 ASP H H 8.862 0.007 1 649 487 57 ASP HA H 4.361 0.009 1 650 487 57 ASP HB2 H 2.619 0.004 2 651 487 57 ASP HB3 H 2.619 0.004 2 652 487 57 ASP C C 178.101 0.009 1 653 487 57 ASP CA C 56.550 0.098 1 654 487 57 ASP CB C 39.451 0.065 1 655 487 57 ASP N N 118.370 0.033 1 656 488 58 GLU H H 7.406 0.005 1 657 488 58 GLU HA H 3.871 0.009 1 658 488 58 GLU HB2 H 2.030 0.008 2 659 488 58 GLU HB3 H 1.850 0.014 2 660 488 58 GLU HG2 H 2.187 0.011 2 661 488 58 GLU HG3 H 2.187 0.011 2 662 488 58 GLU C C 177.302 0.009 1 663 488 58 GLU CA C 58.226 0.076 1 664 488 58 GLU CB C 29.209 0.087 1 665 488 58 GLU CG C 36.172 0.064 1 666 488 58 GLU N N 121.029 0.025 1 667 489 59 ALA H H 8.249 0.006 1 668 489 59 ALA HA H 4.044 0.006 1 669 489 59 ALA HB H 1.444 0.008 1 670 489 59 ALA C C 180.240 0.011 1 671 489 59 ALA CA C 54.841 0.051 1 672 489 59 ALA CB C 17.852 0.080 1 673 489 59 ALA N N 120.380 0.059 1 674 490 60 ALA H H 8.072 0.006 1 675 490 60 ALA HA H 4.179 0.007 1 676 490 60 ALA HB H 1.470 0.008 1 677 490 60 ALA C C 179.916 0.017 1 678 490 60 ALA CA C 54.531 0.089 1 679 490 60 ALA CB C 17.697 0.078 1 680 490 60 ALA N N 120.470 0.032 1 681 491 61 ASN H H 7.616 0.005 1 682 491 61 ASN HA H 4.461 0.012 1 683 491 61 ASN HB2 H 2.699 0.006 2 684 491 61 ASN HB3 H 2.637 0.008 2 685 491 61 ASN HD21 H 7.293 0.006 2 686 491 61 ASN HD22 H 6.891 0.006 2 687 491 61 ASN C C 177.610 0.008 1 688 491 61 ASN CA C 55.810 0.080 1 689 491 61 ASN CB C 37.908 0.108 1 690 491 61 ASN CG C 175.780 0.017 1 691 491 61 ASN N N 117.731 0.040 1 692 491 61 ASN ND2 N 113.339 0.043 1 693 492 62 TYR H H 8.090 0.006 1 694 492 62 TYR HA H 4.752 0.010 1 695 492 62 TYR HB2 H 3.107 0.008 2 696 492 62 TYR HB3 H 3.414 0.010 2 697 492 62 TYR HD1 H 6.972 0.012 3 698 492 62 TYR HD2 H 6.972 0.012 3 699 492 62 TYR HE1 H 6.587 0.011 3 700 492 62 TYR HE2 H 6.587 0.011 3 701 492 62 TYR C C 177.625 0.005 1 702 492 62 TYR CA C 58.977 0.077 1 703 492 62 TYR CB C 36.275 0.105 1 704 492 62 TYR CD1 C 131.732 0.159 3 705 492 62 TYR CD2 C 131.732 0.159 3 706 492 62 TYR CE1 C 118.219 0.089 3 707 492 62 TYR CE2 C 118.219 0.089 3 708 492 62 TYR N N 119.517 0.025 1 709 493 63 ALA H H 8.169 0.005 1 710 493 63 ALA HA H 4.289 0.009 1 711 493 63 ALA HB H 1.595 0.009 1 712 493 63 ALA C C 181.113 0.010 1 713 493 63 ALA CA C 55.000 0.073 1 714 493 63 ALA CB C 17.483 0.071 1 715 493 63 ALA N N 120.779 0.034 1 716 494 64 LEU H H 7.726 0.006 1 717 494 64 LEU HA H 4.187 0.014 1 718 494 64 LEU HB2 H 2.034 0.008 2 719 494 64 LEU HB3 H 1.556 0.008 2 720 494 64 LEU HD1 H 0.964 0.009 2 721 494 64 LEU HD2 H 0.917 0.008 2 722 494 64 LEU HG H 1.848 0.012 1 723 494 64 LEU C C 180.423 0.014 1 724 494 64 LEU CA C 57.289 0.090 1 725 494 64 LEU CB C 41.313 0.057 1 726 494 64 LEU CD1 C 24.856 0.069 2 727 494 64 LEU CD2 C 22.871 0.131 2 728 494 64 LEU CG C 26.350 0.070 1 729 494 64 LEU N N 118.496 0.032 1 730 495 65 ASN H H 8.206 0.005 1 731 495 65 ASN HA H 4.359 0.012 1 732 495 65 ASN HB2 H 3.482 0.009 2 733 495 65 ASN HB3 H 2.667 0.008 2 734 495 65 ASN HD21 H 8.402 0.009 2 735 495 65 ASN HD22 H 7.151 0.006 2 736 495 65 ASN C C 177.175 0.007 1 737 495 65 ASN CA C 55.169 0.119 1 738 495 65 ASN CB C 36.734 0.075 1 739 495 65 ASN CG C 173.987 0.026 1 740 495 65 ASN N N 119.366 0.087 1 741 495 65 ASN ND2 N 107.512 0.060 1 742 496 66 LEU H H 7.776 0.007 1 743 496 66 LEU HA H 3.767 0.006 1 744 496 66 LEU HB2 H 2.242 0.011 2 745 496 66 LEU HB3 H 1.259 0.013 2 746 496 66 LEU HD1 H 0.955 0.016 2 747 496 66 LEU HD2 H 0.197 0.010 2 748 496 66 LEU HG H 1.996 0.011 1 749 496 66 LEU C C 177.175 0.008 1 750 496 66 LEU CA C 57.668 0.074 1 751 496 66 LEU CB C 42.556 0.059 1 752 496 66 LEU CD1 C 25.034 0.112 2 753 496 66 LEU CD2 C 22.602 0.056 2 754 496 66 LEU CG C 25.968 0.156 1 755 496 66 LEU N N 116.258 0.046 1 756 497 67 GLU H H 6.921 0.008 1 757 497 67 GLU HA H 4.421 0.011 1 758 497 67 GLU HB2 H 1.843 0.009 2 759 497 67 GLU HB3 H 2.459 0.007 2 760 497 67 GLU HG2 H 2.474 0.011 2 761 497 67 GLU HG3 H 2.298 0.009 2 762 497 67 GLU C C 175.732 0.009 1 763 497 67 GLU CA C 54.410 0.080 1 764 497 67 GLU CB C 29.911 0.152 1 765 497 67 GLU CG C 35.306 0.109 1 766 497 67 GLU N N 111.823 0.043 1 767 498 68 LYS H H 7.552 0.005 1 768 498 68 LYS HA H 4.443 0.014 1 769 498 68 LYS HB2 H 2.014 0.013 2 770 498 68 LYS HB3 H 1.713 0.016 2 771 498 68 LYS HD2 H 1.827 0.009 2 772 498 68 LYS HD3 H 1.827 0.009 2 773 498 68 LYS HE2 H 2.988 0.003 2 774 498 68 LYS HE3 H 2.916 0.000 2 775 498 68 LYS HG2 H 1.747 0.009 2 776 498 68 LYS HG3 H 1.487 0.012 2 777 498 68 LYS C C 176.596 0.004 1 778 498 68 LYS CA C 55.477 0.114 1 779 498 68 LYS CB C 33.335 0.120 1 780 498 68 LYS CD C 29.705 0.062 1 781 498 68 LYS CE C 42.388 0.081 1 782 498 68 LYS CG C 25.573 0.069 1 783 498 68 LYS N N 120.875 0.047 1 784 499 69 VAL H H 8.249 0.007 1 785 499 69 VAL HA H 4.571 0.009 1 786 499 69 VAL HB H 1.906 0.011 1 787 499 69 VAL HG1 H 0.803 0.004 2 788 499 69 VAL HG2 H 0.868 0.008 2 789 499 69 VAL C C 178.072 0.003 1 790 499 69 VAL CA C 60.541 0.105 1 791 499 69 VAL CB C 32.150 0.130 1 792 499 69 VAL CG1 C 21.338 0.070 2 793 499 69 VAL CG2 C 18.882 0.110 2 794 499 69 VAL N N 114.475 0.049 1 795 500 70 LEU H H 7.910 0.007 1 796 500 70 LEU HA H 3.846 0.008 1 797 500 70 LEU HB2 H 2.064 0.014 2 798 500 70 LEU HB3 H 1.816 0.011 2 799 500 70 LEU HD1 H 0.760 0.008 2 800 500 70 LEU HD2 H 0.697 0.005 2 801 500 70 LEU HG H 1.946 0.012 1 802 500 70 LEU C C 178.793 0.005 1 803 500 70 LEU CA C 57.823 0.038 1 804 500 70 LEU CB C 39.790 0.102 1 805 500 70 LEU CD1 C 26.117 0.071 2 806 500 70 LEU CD2 C 21.518 0.118 2 807 500 70 LEU CG C 26.199 0.082 1 808 500 70 LEU N N 121.004 0.042 1 809 501 71 ALA H H 8.506 0.005 1 810 501 71 ALA HA H 4.082 0.005 1 811 501 71 ALA HB H 1.296 0.007 1 812 501 71 ALA C C 176.825 0.007 1 813 501 71 ALA CA C 53.747 0.086 1 814 501 71 ALA CB C 19.019 0.055 1 815 501 71 ALA N N 116.880 0.050 1 816 502 72 GLU H H 8.032 0.004 1 817 502 72 GLU HA H 4.501 0.007 1 818 502 72 GLU HB2 H 1.772 0.014 2 819 502 72 GLU HB3 H 2.360 0.008 2 820 502 72 GLU HG2 H 2.206 0.008 2 821 502 72 GLU HG3 H 2.072 0.009 2 822 502 72 GLU C C 175.469 0.003 1 823 502 72 GLU CA C 54.434 0.048 1 824 502 72 GLU CB C 29.627 0.061 1 825 502 72 GLU CG C 36.095 0.066 1 826 502 72 GLU N N 114.446 0.043 1 827 503 73 LEU H H 7.061 0.005 1 828 503 73 LEU HA H 4.167 0.011 1 829 503 73 LEU HB2 H 2.115 0.011 2 830 503 73 LEU HB3 H 1.227 0.007 2 831 503 73 LEU HD1 H 1.095 0.006 2 832 503 73 LEU HD2 H 1.046 0.004 2 833 503 73 LEU HG H 2.102 0.008 1 834 503 73 LEU C C 174.291 . 1 835 503 73 LEU CA C 54.325 0.049 1 836 503 73 LEU CB C 41.933 0.066 1 837 503 73 LEU CD1 C 26.918 0.097 2 838 503 73 LEU CD2 C 25.014 0.072 2 839 503 73 LEU CG C 26.822 0.095 1 840 503 73 LEU N N 120.730 0.031 1 841 504 74 PRO HA H 4.170 0.007 1 842 504 74 PRO HB2 H 1.784 0.008 2 843 504 74 PRO HB3 H 2.445 0.011 2 844 504 74 PRO HD2 H 3.609 0.008 2 845 504 74 PRO HD3 H 3.455 0.013 2 846 504 74 PRO HG2 H 2.227 0.012 2 847 504 74 PRO HG3 H 2.227 0.012 2 848 504 74 PRO C C 177.371 0.009 1 849 504 74 PRO CA C 65.239 0.132 1 850 504 74 PRO CB C 31.469 0.081 1 851 504 74 PRO CD C 50.032 0.074 1 852 504 74 PRO CG C 27.928 0.062 1 853 505 75 ALA H H 6.062 0.005 1 854 505 75 ALA HA H 4.871 0.005 1 855 505 75 ALA HB H 1.205 0.008 1 856 505 75 ALA C C 172.380 . 1 857 505 75 ALA CA C 48.503 0.054 1 858 505 75 ALA CB C 19.216 0.077 1 859 505 75 ALA N N 117.717 0.033 1 860 506 76 PRO HA H 3.834 0.007 1 861 506 76 PRO HB2 H 2.243 0.008 2 862 506 76 PRO HB3 H 1.721 0.009 2 863 506 76 PRO HD2 H 3.639 0.011 2 864 506 76 PRO HD3 H 3.596 0.006 2 865 506 76 PRO HG2 H 1.974 0.013 2 866 506 76 PRO HG3 H 1.974 0.013 2 867 506 76 PRO C C 175.451 0.014 1 868 506 76 PRO CA C 63.668 0.041 1 869 506 76 PRO CB C 32.645 0.126 1 870 506 76 PRO CD C 50.182 0.069 1 871 506 76 PRO CG C 26.923 0.092 1 872 507 77 VAL H H 7.748 0.007 1 873 507 77 VAL HA H 4.116 0.009 1 874 507 77 VAL HB H 1.984 0.012 1 875 507 77 VAL HG1 H 0.964 0.006 2 876 507 77 VAL HG2 H 0.827 0.013 2 877 507 77 VAL C C 173.071 0.009 1 878 507 77 VAL CA C 61.878 0.032 1 879 507 77 VAL CB C 30.465 0.121 1 880 507 77 VAL CG1 C 22.443 0.125 2 881 507 77 VAL CG2 C 22.700 0.101 2 882 507 77 VAL N N 124.057 0.038 1 883 508 78 VAL H H 7.639 0.008 1 884 508 78 VAL HA H 4.667 0.009 1 885 508 78 VAL HB H 2.367 0.006 1 886 508 78 VAL HG1 H 0.812 0.007 2 887 508 78 VAL HG2 H 0.712 0.006 2 888 508 78 VAL C C 175.384 0.016 1 889 508 78 VAL CA C 57.850 0.081 1 890 508 78 VAL CB C 34.931 0.076 1 891 508 78 VAL CG1 C 22.001 0.092 2 892 508 78 VAL CG2 C 17.222 0.066 2 893 508 78 VAL N N 114.665 0.035 1 894 509 79 ASN H H 8.494 0.008 1 895 509 79 ASN HA H 4.241 0.012 1 896 509 79 ASN HB2 H 2.783 0.007 2 897 509 79 ASN HB3 H 2.746 0.007 2 898 509 79 ASN HD21 H 7.864 0.005 2 899 509 79 ASN HD22 H 7.098 0.004 2 900 509 79 ASN C C 175.249 0.009 1 901 509 79 ASN CA C 56.517 0.087 1 902 509 79 ASN CB C 39.261 0.150 1 903 509 79 ASN CG C 175.643 0.017 1 904 509 79 ASN N N 116.538 0.071 1 905 509 79 ASN ND2 N 116.294 0.069 1 906 510 80 ASP H H 8.963 0.007 1 907 510 80 ASP HA H 4.522 0.010 1 908 510 80 ASP HB2 H 2.984 0.006 2 909 510 80 ASP HB3 H 2.984 0.006 2 910 510 80 ASP C C 175.709 0.005 1 911 510 80 ASP CA C 56.415 0.072 1 912 510 80 ASP CB C 38.671 0.107 1 913 510 80 ASP N N 119.772 0.023 1 914 511 81 THR H H 8.050 0.005 1 915 511 81 THR HA H 4.176 0.006 1 916 511 81 THR HB H 4.044 0.010 1 917 511 81 THR HG1 H 5.169 0.006 1 918 511 81 THR HG2 H 1.345 0.006 1 919 511 81 THR C C 171.777 0.008 1 920 511 81 THR CA C 64.559 0.113 1 921 511 81 THR CB C 69.503 0.096 1 922 511 81 THR CG2 C 23.191 0.056 1 923 511 81 THR N N 117.473 0.029 1 924 512 82 LYS H H 8.327 0.006 1 925 512 82 LYS HA H 5.149 0.012 1 926 512 82 LYS HB2 H 1.708 0.011 2 927 512 82 LYS HB3 H 1.708 0.011 2 928 512 82 LYS HD2 H 1.647 0.006 2 929 512 82 LYS HD3 H 1.647 0.006 2 930 512 82 LYS HE2 H 2.944 0.005 2 931 512 82 LYS HE3 H 2.944 0.005 2 932 512 82 LYS HG2 H 1.367 0.005 2 933 512 82 LYS HG3 H 1.220 0.012 2 934 512 82 LYS C C 175.744 0.005 1 935 512 82 LYS CA C 54.735 0.071 1 936 512 82 LYS CB C 33.771 0.032 1 937 512 82 LYS CD C 28.930 0.085 1 938 512 82 LYS CE C 41.767 0.129 1 939 512 82 LYS CG C 24.409 0.117 1 940 512 82 LYS N N 124.549 0.067 1 941 513 83 LEU H H 9.412 0.008 1 942 513 83 LEU HA H 4.944 0.010 1 943 513 83 LEU HB2 H 1.566 0.010 2 944 513 83 LEU HB3 H 1.386 0.008 2 945 513 83 LEU HD1 H 0.625 0.003 2 946 513 83 LEU HD2 H 0.607 0.007 2 947 513 83 LEU HG H 1.591 0.014 1 948 513 83 LEU C C 176.157 0.004 1 949 513 83 LEU CA C 53.318 0.107 1 950 513 83 LEU CB C 44.276 0.072 1 951 513 83 LEU CD1 C 24.790 0.090 2 952 513 83 LEU CD2 C 24.099 0.135 2 953 513 83 LEU CG C 26.583 0.105 1 954 513 83 LEU N N 126.952 0.039 1 955 514 84 THR H H 9.226 0.007 1 956 514 84 THR HA H 4.824 0.016 1 957 514 84 THR HB H 4.035 0.005 1 958 514 84 THR HG2 H 1.167 0.010 1 959 514 84 THR C C 172.691 0.005 1 960 514 84 THR CA C 62.208 0.125 1 961 514 84 THR CB C 69.951 0.080 1 962 514 84 THR CG2 C 21.335 0.101 1 963 514 84 THR N N 120.788 0.033 1 964 515 85 VAL H H 8.812 0.005 1 965 515 85 VAL HA H 5.320 0.009 1 966 515 85 VAL HB H 1.906 0.007 1 967 515 85 VAL HG1 H 0.870 0.009 2 968 515 85 VAL HG2 H 0.731 0.012 2 969 515 85 VAL C C 173.908 0.004 1 970 515 85 VAL CA C 59.453 0.057 1 971 515 85 VAL CB C 33.773 0.039 1 972 515 85 VAL CG1 C 22.408 0.098 2 973 515 85 VAL CG2 C 20.910 0.106 2 974 515 85 VAL N N 125.124 0.027 1 975 516 86 GLU H H 8.611 0.007 1 976 516 86 GLU HA H 4.997 0.011 1 977 516 86 GLU HB2 H 1.847 0.015 2 978 516 86 GLU HB3 H 1.749 0.008 2 979 516 86 GLU HG2 H 2.099 0.016 2 980 516 86 GLU HG3 H 2.019 0.013 2 981 516 86 GLU C C 173.892 0.004 1 982 516 86 GLU CA C 54.090 0.108 1 983 516 86 GLU CB C 33.604 0.183 1 984 516 86 GLU CG C 35.571 0.075 1 985 516 86 GLU N N 124.769 0.038 1 986 517 87 ASP H H 8.422 0.006 1 987 517 87 ASP HA H 4.990 0.020 1 988 517 87 ASP HB2 H 2.710 0.009 2 989 517 87 ASP HB3 H 2.323 0.009 2 990 517 87 ASP C C 176.922 0.010 1 991 517 87 ASP CA C 52.835 0.078 1 992 517 87 ASP CB C 43.688 0.044 1 993 517 87 ASP N N 121.066 0.040 1 994 518 88 PHE H H 9.027 0.006 1 995 518 88 PHE HA H 4.451 0.008 1 996 518 88 PHE HB2 H 3.202 0.004 2 997 518 88 PHE HB3 H 3.152 0.005 2 998 518 88 PHE HD1 H 7.298 0.009 3 999 518 88 PHE HD2 H 7.298 0.009 3 1000 518 88 PHE C C 177.516 0.019 1 1001 518 88 PHE CA C 59.703 0.095 1 1002 518 88 PHE CB C 38.908 0.072 1 1003 518 88 PHE CD1 C 131.158 0.090 3 1004 518 88 PHE CD2 C 131.158 0.090 3 1005 518 88 PHE N N 125.156 0.047 1 1006 519 89 GLN H H 8.753 0.006 1 1007 519 89 GLN HA H 4.154 0.012 1 1008 519 89 GLN HB2 H 2.246 0.006 2 1009 519 89 GLN HB3 H 2.185 0.010 2 1010 519 89 GLN HE21 H 7.584 0.007 2 1011 519 89 GLN HE22 H 6.858 0.007 2 1012 519 89 GLN HG2 H 2.343 0.005 2 1013 519 89 GLN HG3 H 2.306 0.008 2 1014 519 89 GLN C C 177.254 0.004 1 1015 519 89 GLN CA C 57.926 0.081 1 1016 519 89 GLN CB C 28.504 0.095 1 1017 519 89 GLN CD C 179.913 0.019 1 1018 519 89 GLN CG C 34.259 0.117 1 1019 519 89 GLN N N 119.954 0.037 1 1020 519 89 GLN NE2 N 112.134 0.069 1 1021 520 90 GLN H H 8.300 0.007 1 1022 520 90 GLN HA H 4.280 0.010 1 1023 520 90 GLN HB2 H 1.689 0.009 2 1024 520 90 GLN HB3 H 2.205 0.013 2 1025 520 90 GLN HE21 H 7.861 0.007 2 1026 520 90 GLN HE22 H 6.965 0.003 2 1027 520 90 GLN HG2 H 2.479 0.007 2 1028 520 90 GLN HG3 H 2.303 0.008 2 1029 520 90 GLN C C 174.738 0.014 1 1030 520 90 GLN CA C 55.459 0.132 1 1031 520 90 GLN CB C 30.267 0.086 1 1032 520 90 GLN CD C 179.664 0.020 1 1033 520 90 GLN CG C 34.464 0.070 1 1034 520 90 GLN N N 116.306 0.053 1 1035 520 90 GLN NE2 N 112.371 0.047 1 1036 521 91 GLU H H 7.993 0.009 1 1037 521 91 GLU HA H 3.945 0.010 1 1038 521 91 GLU HB2 H 2.158 0.006 2 1039 521 91 GLU HB3 H 2.103 0.000 2 1040 521 91 GLU HG2 H 2.154 0.002 2 1041 521 91 GLU HG3 H 2.123 0.003 2 1042 521 91 GLU C C 174.671 0.004 1 1043 521 91 GLU CA C 56.740 0.055 1 1044 521 91 GLU CB C 26.979 0.115 1 1045 521 91 GLU CG C 36.574 0.057 1 1046 521 91 GLU N N 117.104 0.062 1 1047 522 92 LEU H H 7.628 0.009 1 1048 522 92 LEU HA H 4.865 0.004 1 1049 522 92 LEU HB2 H 1.466 0.012 2 1050 522 92 LEU HB3 H 1.466 0.012 2 1051 522 92 LEU HD1 H 0.878 0.003 2 1052 522 92 LEU HD2 H 0.936 0.003 2 1053 522 92 LEU HG H 1.483 0.010 1 1054 522 92 LEU C C 175.210 0.016 1 1055 522 92 LEU CA C 53.240 0.054 1 1056 522 92 LEU CB C 46.381 0.141 1 1057 522 92 LEU CD1 C 24.920 0.115 2 1058 522 92 LEU CD2 C 23.848 0.051 2 1059 522 92 LEU CG C 26.178 0.072 1 1060 522 92 LEU N N 118.729 0.059 1 1061 523 93 SER H H 8.281 0.005 1 1062 523 93 SER HA H 5.191 0.009 1 1063 523 93 SER HB2 H 3.746 0.007 2 1064 523 93 SER HB3 H 3.746 0.007 2 1065 523 93 SER C C 173.082 0.007 1 1066 523 93 SER CA C 56.669 0.057 1 1067 523 93 SER CB C 64.898 0.050 1 1068 523 93 SER N N 116.755 0.071 1 1069 524 94 CYS H H 9.184 0.005 1 1070 524 94 CYS HA H 4.960 0.007 1 1071 524 94 CYS HB2 H 2.907 0.006 2 1072 524 94 CYS HB3 H 2.758 0.009 2 1073 524 94 CYS C C 171.983 0.001 1 1074 524 94 CYS CA C 56.826 0.099 1 1075 524 94 CYS CB C 30.696 0.074 1 1076 524 94 CYS N N 118.929 0.022 1 1077 525 95 SER H H 8.572 0.007 1 1078 525 95 SER HA H 5.397 0.007 1 1079 525 95 SER HB2 H 3.666 0.007 2 1080 525 95 SER HB3 H 3.618 0.020 2 1081 525 95 SER C C 172.989 0.013 1 1082 525 95 SER CA C 56.749 0.098 1 1083 525 95 SER CB C 64.771 0.066 1 1084 525 95 SER N N 117.522 0.049 1 1085 526 96 ILE H H 9.116 0.007 1 1086 526 96 ILE HA H 4.319 0.011 1 1087 526 96 ILE HB H 1.559 0.011 1 1088 526 96 ILE HD1 H 0.487 0.008 1 1089 526 96 ILE HG12 H 1.432 0.010 2 1090 526 96 ILE HG13 H 0.745 0.007 2 1091 526 96 ILE HG2 H 0.589 0.009 1 1092 526 96 ILE C C 174.327 0.004 1 1093 526 96 ILE CA C 59.863 0.173 1 1094 526 96 ILE CB C 41.472 0.086 1 1095 526 96 ILE CD1 C 12.872 0.080 1 1096 526 96 ILE CG1 C 27.018 0.089 1 1097 526 96 ILE CG2 C 18.455 0.055 1 1098 526 96 ILE N N 123.214 0.044 1 1099 527 97 ASN H H 9.056 0.007 1 1100 527 97 ASN HA H 5.130 0.008 1 1101 527 97 ASN HB2 H 2.695 0.007 2 1102 527 97 ASN HB3 H 2.695 0.007 2 1103 527 97 ASN HD21 H 7.056 0.004 2 1104 527 97 ASN HD22 H 6.916 0.006 2 1105 527 97 ASN C C 173.502 0.009 1 1106 527 97 ASN CA C 52.511 0.086 1 1107 527 97 ASN CB C 39.486 0.074 1 1108 527 97 ASN CG C 175.607 0.010 1 1109 527 97 ASN N N 127.119 0.067 1 1110 527 97 ASN ND2 N 110.530 0.051 1 1111 528 98 ILE H H 8.616 0.006 1 1112 528 98 ILE HA H 4.699 0.006 1 1113 528 98 ILE HB H 2.314 0.011 1 1114 528 98 ILE HD1 H 0.558 0.009 1 1115 528 98 ILE HG12 H 1.638 0.008 2 1116 528 98 ILE HG13 H 1.134 0.009 2 1117 528 98 ILE HG2 H 0.543 0.010 1 1118 528 98 ILE C C 175.692 0.009 1 1119 528 98 ILE CA C 57.814 0.084 1 1120 528 98 ILE CB C 35.997 0.099 1 1121 528 98 ILE CD1 C 9.702 0.039 1 1122 528 98 ILE CG1 C 25.752 0.140 1 1123 528 98 ILE CG2 C 17.004 0.089 1 1124 528 98 ILE N N 124.716 0.035 1 1125 529 99 LYS H H 9.053 0.006 1 1126 529 99 LYS HA H 4.964 0.010 1 1127 529 99 LYS HB2 H 1.733 0.010 2 1128 529 99 LYS HB3 H 1.636 0.009 2 1129 529 99 LYS HD2 H 1.734 0.013 2 1130 529 99 LYS HD3 H 1.734 0.013 2 1131 529 99 LYS HE2 H 3.011 0.006 2 1132 529 99 LYS HE3 H 2.949 0.010 2 1133 529 99 LYS HG2 H 1.482 0.007 2 1134 529 99 LYS HG3 H 1.299 0.009 2 1135 529 99 LYS C C 174.819 0.007 1 1136 529 99 LYS CA C 53.224 0.094 1 1137 529 99 LYS CB C 35.046 0.104 1 1138 529 99 LYS CD C 28.837 0.118 1 1139 529 99 LYS CE C 41.938 0.047 1 1140 529 99 LYS CG C 24.344 0.077 1 1141 529 99 LYS N N 130.539 0.049 1 1142 530 100 HIS H H 9.064 0.008 1 1143 530 100 HIS HA H 5.311 0.008 1 1144 530 100 HIS HB2 H 3.009 0.011 2 1145 530 100 HIS HB3 H 2.827 0.006 2 1146 530 100 HIS HD2 H 6.869 0.012 1 1147 530 100 HIS HE1 H 7.899 0.011 1 1148 530 100 HIS C C 175.043 0.005 1 1149 530 100 HIS CA C 57.185 0.104 1 1150 530 100 HIS CB C 31.797 0.122 1 1151 530 100 HIS CD2 C 118.414 0.136 1 1152 530 100 HIS CE1 C 139.369 0.026 1 1153 530 100 HIS N N 124.396 0.038 1 1154 531 101 ARG H H 7.331 0.008 1 1155 531 101 ARG HA H 4.072 0.008 1 1156 531 101 ARG HB2 H 1.293 0.006 2 1157 531 101 ARG HB3 H 1.253 0.008 2 1158 531 101 ARG HD2 H 2.885 0.013 2 1159 531 101 ARG HD3 H 2.727 0.011 2 1160 531 101 ARG HE H 6.669 0.012 1 1161 531 101 ARG HG2 H 0.700 0.008 2 1162 531 101 ARG HG3 H 0.700 0.008 2 1163 531 101 ARG C C 172.754 0.004 1 1164 531 101 ARG CA C 54.426 0.178 1 1165 531 101 ARG CB C 33.386 0.129 1 1166 531 101 ARG CD C 43.855 0.097 1 1167 531 101 ARG CG C 25.792 0.102 1 1168 531 101 ARG CZ C 159.846 0.034 1 1169 531 101 ARG N N 130.232 0.044 1 1170 531 101 ARG NE N 81.704 0.072 1 1171 532 102 ASP H H 7.919 0.007 1 1172 532 102 ASP HA H 4.683 0.012 1 1173 532 102 ASP HB2 H 2.620 0.003 2 1174 532 102 ASP HB3 H 2.620 0.003 2 1175 532 102 ASP C C 176.166 0.008 1 1176 532 102 ASP CA C 55.527 0.093 1 1177 532 102 ASP CB C 42.433 0.052 1 1178 532 102 ASP N N 119.890 0.052 1 1179 533 103 GLU H H 7.416 0.009 1 1180 533 103 GLU HA H 4.654 0.007 1 1181 533 103 GLU HB2 H 1.740 0.008 2 1182 533 103 GLU HB3 H 1.863 0.010 2 1183 533 103 GLU HG2 H 2.089 0.013 2 1184 533 103 GLU HG3 H 2.089 0.013 2 1185 533 103 GLU C C 173.570 0.007 1 1186 533 103 GLU CA C 55.294 0.126 1 1187 533 103 GLU CB C 32.220 0.110 1 1188 533 103 GLU CG C 35.688 0.063 1 1189 533 103 GLU N N 117.359 0.044 1 1190 534 104 PHE H H 8.639 0.008 1 1191 534 104 PHE HA H 4.301 0.011 1 1192 534 104 PHE HB2 H 2.629 0.013 2 1193 534 104 PHE HB3 H 3.014 0.010 2 1194 534 104 PHE HD1 H 6.906 0.014 3 1195 534 104 PHE HD2 H 6.906 0.014 3 1196 534 104 PHE HE1 H 6.873 0.017 3 1197 534 104 PHE HE2 H 6.873 0.017 3 1198 534 104 PHE HZ H 6.599 0.015 1 1199 534 104 PHE C C 174.115 0.012 1 1200 534 104 PHE CA C 56.575 0.078 1 1201 534 104 PHE CB C 41.760 0.128 1 1202 534 104 PHE CD1 C 131.206 0.145 3 1203 534 104 PHE CD2 C 131.206 0.145 3 1204 534 104 PHE CE1 C 129.978 0.148 3 1205 534 104 PHE CE2 C 129.978 0.148 3 1206 534 104 PHE CZ C 128.623 0.097 1 1207 534 104 PHE N N 121.757 0.051 1 1208 535 105 ASP H H 9.312 0.006 1 1209 535 105 ASP HA H 4.587 0.010 1 1210 535 105 ASP HB2 H 2.604 0.008 2 1211 535 105 ASP HB3 H 2.529 0.007 2 1212 535 105 ASP C C 176.206 0.008 1 1213 535 105 ASP CA C 53.496 0.172 1 1214 535 105 ASP CB C 42.978 0.130 1 1215 535 105 ASP N N 124.466 0.039 1 1216 536 106 GLU H H 8.954 0.008 1 1217 536 106 GLU HA H 3.974 0.009 1 1218 536 106 GLU HB2 H 2.040 0.006 2 1219 536 106 GLU HB3 H 2.040 0.006 2 1220 536 106 GLU HG2 H 2.330 0.005 2 1221 536 106 GLU HG3 H 2.289 0.009 2 1222 536 106 GLU C C 176.471 0.003 1 1223 536 106 GLU CA C 59.032 0.081 1 1224 536 106 GLU CB C 29.576 0.042 1 1225 536 106 GLU CG C 36.150 0.064 1 1226 536 106 GLU N N 126.407 0.021 1 1227 537 107 GLU H H 7.976 0.008 1 1228 537 107 GLU HA H 4.224 0.010 1 1229 537 107 GLU HB2 H 2.052 0.009 2 1230 537 107 GLU HB3 H 2.052 0.009 2 1231 537 107 GLU HG2 H 2.280 0.004 2 1232 537 107 GLU HG3 H 2.280 0.004 2 1233 537 107 GLU C C 177.837 0.006 1 1234 537 107 GLU CA C 57.682 0.047 1 1235 537 107 GLU CB C 30.261 0.032 1 1236 537 107 GLU CG C 36.264 0.098 1 1237 537 107 GLU N N 115.940 0.045 1 1238 538 108 LYS H H 8.366 0.007 1 1239 538 108 LYS HA H 4.260 0.009 1 1240 538 108 LYS HB2 H 1.649 0.009 2 1241 538 108 LYS HB3 H 1.966 0.010 2 1242 538 108 LYS HD2 H 1.643 0.008 2 1243 538 108 LYS HD3 H 1.643 0.008 2 1244 538 108 LYS HE2 H 2.960 0.012 2 1245 538 108 LYS HE3 H 2.960 0.012 2 1246 538 108 LYS HG2 H 1.491 0.007 2 1247 538 108 LYS HG3 H 1.417 0.008 2 1248 538 108 LYS C C 176.787 0.004 1 1249 538 108 LYS CA C 56.914 0.107 1 1250 538 108 LYS CB C 33.967 0.124 1 1251 538 108 LYS CD C 28.703 0.146 1 1252 538 108 LYS CE C 41.792 0.058 1 1253 538 108 LYS CG C 25.290 0.124 1 1254 538 108 LYS N N 116.943 0.018 1 1255 539 109 GLU H H 8.405 0.006 1 1256 539 109 GLU HA H 4.856 0.007 1 1257 539 109 GLU HB2 H 2.597 0.008 2 1258 539 109 GLU HB3 H 1.836 0.011 2 1259 539 109 GLU HG2 H 2.209 0.006 2 1260 539 109 GLU HG3 H 2.044 0.011 2 1261 539 109 GLU C C 174.511 . 1 1262 539 109 GLU CA C 53.184 0.077 1 1263 539 109 GLU CB C 29.007 0.093 1 1264 539 109 GLU CG C 35.072 0.068 1 1265 539 109 GLU N N 118.057 0.044 1 1266 540 110 PRO HA H 4.313 0.015 1 1267 540 110 PRO HB2 H 2.302 0.013 2 1268 540 110 PRO HB3 H 1.988 0.007 2 1269 540 110 PRO HD2 H 3.550 0.007 2 1270 540 110 PRO HD3 H 3.246 0.006 2 1271 540 110 PRO HG2 H 1.980 0.010 2 1272 540 110 PRO HG3 H 1.833 0.006 2 1273 540 110 PRO C C 177.543 0.070 1 1274 540 110 PRO CA C 64.597 0.118 1 1275 540 110 PRO CB C 31.654 0.096 1 1276 540 110 PRO CD C 50.374 0.104 1 1277 540 110 PRO CG C 27.006 0.146 1 1278 541 111 ASP H H 8.324 0.009 1 1279 541 111 ASP HA H 4.569 0.009 1 1280 541 111 ASP HB2 H 2.649 0.007 2 1281 541 111 ASP HB3 H 2.546 0.011 2 1282 541 111 ASP C C 176.864 0.006 1 1283 541 111 ASP CA C 54.791 0.049 1 1284 541 111 ASP CB C 40.878 0.077 1 1285 541 111 ASP N N 115.970 0.027 1 1286 542 112 GLY H H 8.067 0.004 1 1287 542 112 GLY HA2 H 3.462 0.007 2 1288 542 112 GLY HA3 H 2.838 0.008 2 1289 542 112 GLY C C 170.184 0.052 1 1290 542 112 GLY CA C 45.311 0.097 1 1291 542 112 GLY N N 106.895 0.020 1 1292 543 113 MET H H 6.585 0.006 1 1293 543 113 MET HA H 4.438 0.013 1 1294 543 113 MET HB2 H 1.958 0.012 2 1295 543 113 MET HB3 H 1.641 0.009 2 1296 543 113 MET HG2 H 2.129 0.007 2 1297 543 113 MET HG3 H 2.059 0.006 2 1298 543 113 MET C C 174.716 0.005 1 1299 543 113 MET CA C 53.983 0.096 1 1300 543 113 MET CB C 36.224 0.096 1 1301 543 113 MET CG C 30.862 0.086 1 1302 543 113 MET N N 109.698 0.035 1 1303 544 114 VAL H H 8.692 0.004 1 1304 544 114 VAL HA H 4.391 0.011 1 1305 544 114 VAL HB H 2.011 0.011 1 1306 544 114 VAL HG1 H 0.975 0.005 2 1307 544 114 VAL HG2 H 1.018 0.007 2 1308 544 114 VAL C C 173.763 0.004 1 1309 544 114 VAL CA C 61.892 0.061 1 1310 544 114 VAL CB C 36.026 0.086 1 1311 544 114 VAL CG1 C 20.863 0.092 2 1312 544 114 VAL CG2 C 21.045 0.134 2 1313 544 114 VAL N N 120.753 0.030 1 1314 545 115 LEU H H 9.275 0.009 1 1315 545 115 LEU HA H 5.432 0.011 1 1316 545 115 LEU HB2 H 1.093 0.008 2 1317 545 115 LEU HB3 H 1.965 0.007 2 1318 545 115 LEU HD1 H 0.687 0.007 2 1319 545 115 LEU HD2 H 0.841 0.012 2 1320 545 115 LEU HG H 1.535 0.010 1 1321 545 115 LEU C C 175.391 0.006 1 1322 545 115 LEU CA C 52.916 0.106 1 1323 545 115 LEU CB C 44.306 0.048 1 1324 545 115 LEU CD1 C 26.227 0.138 2 1325 545 115 LEU CD2 C 23.522 0.108 2 1326 545 115 LEU CG C 26.715 0.078 1 1327 545 115 LEU N N 133.183 0.051 1 1328 546 116 SER H H 9.791 0.009 1 1329 546 116 SER HA H 4.919 0.004 1 1330 546 116 SER HB2 H 3.917 0.005 2 1331 546 116 SER HB3 H 3.917 0.005 2 1332 546 116 SER C C 173.234 0.015 1 1333 546 116 SER CA C 57.745 0.079 1 1334 546 116 SER CB C 64.865 0.038 1 1335 546 116 SER N N 123.872 0.036 1 1336 547 117 GLY H H 8.670 0.007 1 1337 547 117 GLY HA2 H 3.755 0.007 2 1338 547 117 GLY HA3 H 4.500 0.008 2 1339 547 117 GLY C C 173.454 0.005 1 1340 547 117 GLY CA C 44.962 0.049 1 1341 547 117 GLY N N 108.533 0.068 1 1342 548 118 TRP H H 7.888 0.006 1 1343 548 118 TRP HA H 4.780 0.009 1 1344 548 118 TRP HB2 H 3.007 0.009 2 1345 548 118 TRP HB3 H 3.163 0.009 2 1346 548 118 TRP HD1 H 7.130 0.014 1 1347 548 118 TRP HE1 H 9.916 0.006 1 1348 548 118 TRP HE3 H 7.545 0.014 1 1349 548 118 TRP HH2 H 7.198 0.004 1 1350 548 118 TRP HZ2 H 7.472 0.004 1 1351 548 118 TRP HZ3 H 7.098 0.014 1 1352 548 118 TRP C C 174.958 0.007 1 1353 548 118 TRP CA C 56.093 0.088 1 1354 548 118 TRP CB C 30.914 0.069 1 1355 548 118 TRP CD1 C 126.441 0.064 1 1356 548 118 TRP CE2 C 138.847 . 1 1357 548 118 TRP CE3 C 120.593 0.351 1 1358 548 118 TRP CH2 C 124.547 0.214 1 1359 548 118 TRP CZ2 C 114.608 0.041 1 1360 548 118 TRP CZ3 C 120.959 0.182 1 1361 548 118 TRP N N 121.189 0.056 1 1362 548 118 TRP NE1 N 129.243 0.039 1 1363 549 119 SER H H 7.713 0.004 1 1364 549 119 SER HA H 4.204 0.007 1 1365 549 119 SER HB2 H 3.616 0.011 2 1366 549 119 SER HB3 H 3.616 0.011 2 1367 549 119 SER C C 171.979 0.006 1 1368 549 119 SER CA C 57.444 0.069 1 1369 549 119 SER CB C 63.787 0.035 1 1370 549 119 SER N N 120.032 0.031 1 1371 550 120 ALA H H 7.594 0.008 1 1372 550 120 ALA HA H 3.933 0.007 1 1373 550 120 ALA HB H 1.249 0.009 1 1374 550 120 ALA C C 182.120 . 1 1375 550 120 ALA CA C 53.500 0.048 1 1376 550 120 ALA CB C 19.718 0.021 1 1377 550 120 ALA N N 131.061 0.025 1 stop_ save_