data_34442 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the HRP2 IBD ; _BMRB_accession_number 34442 _BMRB_flat_file_name bmr34442.str _Entry_type original _Submission_date 2019-10-11 _Accession_date 2019-10-11 _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 Veverka V. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 517 "13C chemical shifts" 384 "15N chemical shifts" 85 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-11-12 original BMRB . stop_ _Original_release_date 2020-07-14 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of the HRP2 IBD ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Veverka V. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Hepatoma-derived growth factor-related protein 2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label unit_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 9675.237 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 86 _Mol_residue_sequence ; AASPSVEEKLQKLHSEIKFA LKVDSPDVKRCLNALEELGT LQVTSQILQKNTDVVATLKK IRRYKANKDVMEKAAEVYTR LKSRGS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 466 ALA 2 467 ALA 3 468 SER 4 469 PRO 5 470 SER 6 471 VAL 7 472 GLU 8 473 GLU 9 474 LYS 10 475 LEU 11 476 GLN 12 477 LYS 13 478 LEU 14 479 HIS 15 480 SER 16 481 GLU 17 482 ILE 18 483 LYS 19 484 PHE 20 485 ALA 21 486 LEU 22 487 LYS 23 488 VAL 24 489 ASP 25 490 SER 26 491 PRO 27 492 ASP 28 493 VAL 29 494 LYS 30 495 ARG 31 496 CYS 32 497 LEU 33 498 ASN 34 499 ALA 35 500 LEU 36 501 GLU 37 502 GLU 38 503 LEU 39 504 GLY 40 505 THR 41 506 LEU 42 507 GLN 43 508 VAL 44 509 THR 45 510 SER 46 511 GLN 47 512 ILE 48 513 LEU 49 514 GLN 50 515 LYS 51 516 ASN 52 517 THR 53 518 ASP 54 519 VAL 55 520 VAL 56 521 ALA 57 522 THR 58 523 LEU 59 524 LYS 60 525 LYS 61 526 ILE 62 527 ARG 63 528 ARG 64 529 TYR 65 530 LYS 66 531 ALA 67 532 ASN 68 533 LYS 69 534 ASP 70 535 VAL 71 536 MET 72 537 GLU 73 538 LYS 74 539 ALA 75 540 ALA 76 541 GLU 77 542 VAL 78 543 TYR 79 544 THR 80 545 ARG 81 546 LEU 82 547 LYS 83 548 SER 84 549 ARG 85 550 GLY 86 551 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens 'HDGFL2, HDGF2, HDGFRP2, HRP2, UNQ785/PRO1604' 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 $entity_1 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.5 mM [U-13C; U-15N] HRP2, 25 mM TRIS, 150 mM NaCl, 1 mM TCEP, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM '[U-13C; U-15N]' TRIS 25 mM 'natural abundance' NaCl 150 mM 'natural abundance' TCEP 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TopSpin _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name Sparky _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name YASARA _Version . loop_ _Vendor _Address _Electronic_address Yasara . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 850 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _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' 175 . mM pH 7.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HN(CO)CA' '3D HCCH-TOCSY' '3D 1H-13C NOESY' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name unit_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 1 466 1 ALA H H 8.364 0.002 . 2 466 1 ALA HA H 4.305 0.000 . 3 466 1 ALA HB H 1.370 0.001 . 4 466 1 ALA C C 177.291 0.006 . 5 466 1 ALA CA C 52.461 0.116 . 6 466 1 ALA CB C 19.298 0.040 . 7 466 1 ALA N N 124.758 0.005 . 8 467 2 ALA H H 8.250 0.005 . 9 467 2 ALA HA H 4.331 0.000 . 10 467 2 ALA HB H 1.383 0.000 . 11 467 2 ALA C C 177.600 0.003 . 12 467 2 ALA CA C 52.303 0.003 . 13 467 2 ALA CB C 19.371 0.010 . 14 467 2 ALA N N 123.130 0.129 . 15 468 3 SER H H 8.229 0.081 . 16 468 3 SER C C 172.558 0.000 . 17 468 3 SER CA C 56.499 0.000 . 18 468 3 SER CB C 63.356 0.000 . 19 468 3 SER N N 116.330 0.382 . 20 469 4 PRO HA H 4.526 0.006 . 21 469 4 PRO HB2 H 2.290 0.007 . 22 469 4 PRO HB3 H 1.893 0.009 . 23 469 4 PRO HG2 H 1.988 0.000 . 24 469 4 PRO HG3 H 1.988 0.000 . 25 469 4 PRO HD2 H 3.772 0.001 . 26 469 4 PRO HD3 H 3.685 0.000 . 27 469 4 PRO C C 177.116 0.001 . 28 469 4 PRO CA C 63.276 0.007 . 29 469 4 PRO CB C 32.127 0.023 . 30 469 4 PRO CG C 27.431 0.008 . 31 469 4 PRO CD C 50.775 0.006 . 32 470 5 SER H H 8.625 0.001 . 33 470 5 SER HA H 4.511 0.000 . 34 470 5 SER HB2 H 4.020 0.000 . 35 470 5 SER HB3 H 4.319 0.000 . 36 470 5 SER C C 175.450 0.003 . 37 470 5 SER CA C 57.869 0.018 . 38 470 5 SER CB C 64.559 0.011 . 39 470 5 SER N N 117.674 0.005 . 40 471 6 VAL H H 8.591 0.001 . 41 471 6 VAL HA H 3.689 0.009 . 42 471 6 VAL HB H 2.085 0.000 . 43 471 6 VAL HG1 H 1.099 0.000 . 44 471 6 VAL HG2 H 0.919 0.000 . 45 471 6 VAL C C 177.366 0.002 . 46 471 6 VAL CA C 66.767 0.004 . 47 471 6 VAL CB C 31.539 0.018 . 48 471 6 VAL CG1 C 22.878 0.007 . 49 471 6 VAL CG2 C 21.720 0.013 . 50 471 6 VAL N N 122.790 0.005 . 51 472 7 GLU H H 8.674 0.002 . 52 472 7 GLU HA H 3.751 0.008 . 53 472 7 GLU HB2 H 2.066 0.000 . 54 472 7 GLU HB3 H 1.988 0.000 . 55 472 7 GLU HG2 H 2.176 0.010 . 56 472 7 GLU HG3 H 2.277 0.000 . 57 472 7 GLU C C 177.947 0.004 . 58 472 7 GLU CA C 60.783 0.009 . 59 472 7 GLU CB C 29.765 0.046 . 60 472 7 GLU CG C 37.807 0.013 . 61 472 7 GLU N N 119.657 0.007 . 62 473 8 GLU H H 7.870 0.001 . 63 473 8 GLU HA H 4.005 0.000 . 64 473 8 GLU HB2 H 2.208 0.000 . 65 473 8 GLU HB3 H 2.034 0.000 . 66 473 8 GLU HG2 H 2.370 0.000 . 67 473 8 GLU HG3 H 2.223 0.000 . 68 473 8 GLU C C 179.835 0.003 . 69 473 8 GLU CA C 59.520 0.036 . 70 473 8 GLU CB C 29.639 0.007 . 71 473 8 GLU CG C 37.065 0.014 . 72 473 8 GLU N N 119.323 0.004 . 73 474 9 LYS H H 8.233 0.003 . 74 474 9 LYS HA H 4.003 0.000 . 75 474 9 LYS HB2 H 1.941 0.000 . 76 474 9 LYS HB3 H 1.856 0.000 . 77 474 9 LYS HG2 H 1.560 0.000 . 78 474 9 LYS HG3 H 1.444 0.001 . 79 474 9 LYS HD2 H 1.667 0.000 . 80 474 9 LYS HD3 H 1.667 0.000 . 81 474 9 LYS HE2 H 2.883 0.000 . 82 474 9 LYS HE3 H 2.883 0.000 . 83 474 9 LYS C C 178.105 0.008 . 84 474 9 LYS CA C 59.565 0.000 . 85 474 9 LYS CB C 32.187 0.030 . 86 474 9 LYS CG C 25.461 0.025 . 87 474 9 LYS CD C 29.217 0.003 . 88 474 9 LYS N N 120.996 0.003 . 89 475 10 LEU H H 8.652 0.001 . 90 475 10 LEU HA H 3.748 0.007 . 91 475 10 LEU HB2 H 2.136 0.005 . 92 475 10 LEU HB3 H 1.507 0.000 . 93 475 10 LEU HG H 1.498 0.002 . 94 475 10 LEU HD1 H 0.759 0.004 . 95 475 10 LEU HD2 H 0.784 0.002 . 96 475 10 LEU C C 178.274 0.004 . 97 475 10 LEU CA C 58.636 0.031 . 98 475 10 LEU CB C 42.387 0.086 . 99 475 10 LEU CG C 26.475 0.020 . 100 475 10 LEU CD1 C 26.486 0.053 . 101 475 10 LEU CD2 C 24.930 0.075 . 102 475 10 LEU N N 120.092 0.021 . 103 476 11 GLN H H 7.824 0.001 . 104 476 11 GLN HA H 4.275 0.007 . 105 476 11 GLN HB2 H 2.104 0.000 . 106 476 11 GLN HB3 H 2.194 0.000 . 107 476 11 GLN HG2 H 2.674 0.000 . 108 476 11 GLN HG3 H 2.437 0.000 . 109 476 11 GLN HE21 H 7.943 0.000 . 110 476 11 GLN HE22 H 7.396 0.000 . 111 476 11 GLN C C 179.503 0.004 . 112 476 11 GLN CA C 58.421 0.010 . 113 476 11 GLN CB C 27.441 0.011 . 114 476 11 GLN CG C 32.996 0.011 . 115 476 11 GLN N N 115.655 0.005 . 116 476 11 GLN NE2 N 112.610 0.003 . 117 477 12 LYS H H 8.261 0.003 . 118 477 12 LYS HA H 4.169 0.006 . 119 477 12 LYS HB2 H 2.010 0.008 . 120 477 12 LYS HB3 H 2.010 0.008 . 121 477 12 LYS HG2 H 1.548 0.000 . 122 477 12 LYS HG3 H 1.469 0.008 . 123 477 12 LYS HD2 H 1.673 0.000 . 124 477 12 LYS HD3 H 1.673 0.000 . 125 477 12 LYS HE2 H 2.967 0.000 . 126 477 12 LYS HE3 H 2.967 0.000 . 127 477 12 LYS C C 179.937 0.003 . 128 477 12 LYS CA C 59.581 0.009 . 129 477 12 LYS CB C 32.219 0.026 . 130 477 12 LYS CG C 25.032 0.089 . 131 477 12 LYS CD C 29.184 0.014 . 132 477 12 LYS N N 123.198 0.030 . 133 478 13 LEU H H 8.697 0.002 . 134 478 13 LEU HA H 4.091 0.007 . 135 478 13 LEU HB2 H 2.035 0.000 . 136 478 13 LEU HB3 H 1.245 0.008 . 137 478 13 LEU HG H 1.905 0.000 . 138 478 13 LEU HD1 H 0.810 0.002 . 139 478 13 LEU HD2 H 1.008 0.001 . 140 478 13 LEU C C 179.031 0.003 . 141 478 13 LEU CA C 57.827 0.013 . 142 478 13 LEU CB C 41.982 0.006 . 143 478 13 LEU CG C 26.583 0.419 . 144 478 13 LEU CD1 C 26.144 0.045 . 145 478 13 LEU CD2 C 22.487 0.046 . 146 478 13 LEU N N 120.609 0.004 . 147 479 14 HIS H H 8.487 0.002 . 148 479 14 HIS HA H 4.322 0.000 . 149 479 14 HIS HB2 H 3.151 0.007 . 150 479 14 HIS HB3 H 3.647 0.003 . 151 479 14 HIS HD2 H 6.734 0.002 . 152 479 14 HIS C C 176.798 0.003 . 153 479 14 HIS CA C 57.888 0.007 . 154 479 14 HIS CB C 29.850 0.019 . 155 479 14 HIS CD2 C 125.453 0.000 . 156 479 14 HIS N N 118.466 0.006 . 157 480 15 SER H H 8.111 0.002 . 158 480 15 SER HA H 4.036 0.000 . 159 480 15 SER HB2 H 3.930 0.000 . 160 480 15 SER HB3 H 3.930 0.000 . 161 480 15 SER C C 176.019 0.007 . 162 480 15 SER CA C 62.548 0.040 . 163 480 15 SER N N 113.610 0.010 . 164 481 16 GLU H H 8.043 0.002 . 165 481 16 GLU HA H 4.068 0.000 . 166 481 16 GLU HB2 H 2.390 0.000 . 167 481 16 GLU HB3 H 2.045 0.000 . 168 481 16 GLU HG2 H 2.363 0.000 . 169 481 16 GLU HG3 H 2.363 0.000 . 170 481 16 GLU C C 178.457 0.003 . 171 481 16 GLU CA C 59.570 0.008 . 172 481 16 GLU CB C 30.706 0.009 . 173 481 16 GLU CG C 36.343 0.003 . 174 481 16 GLU N N 121.770 0.004 . 175 482 17 ILE H H 8.070 0.001 . 176 482 17 ILE HA H 3.526 0.000 . 177 482 17 ILE HB H 2.005 0.000 . 178 482 17 ILE HG12 H 1.088 0.000 . 179 482 17 ILE HG13 H 1.927 0.000 . 180 482 17 ILE HG2 H 0.792 0.000 . 181 482 17 ILE HD1 H 0.740 0.010 . 182 482 17 ILE C C 176.732 0.004 . 183 482 17 ILE CA C 66.179 0.009 . 184 482 17 ILE CB C 38.553 0.015 . 185 482 17 ILE CG1 C 30.052 0.031 . 186 482 17 ILE CG2 C 17.333 0.005 . 187 482 17 ILE CD1 C 14.596 0.000 . 188 482 17 ILE N N 118.907 0.004 . 189 483 18 LYS H H 7.726 0.002 . 190 483 18 LYS HA H 3.761 0.000 . 191 483 18 LYS HB2 H 1.648 0.000 . 192 483 18 LYS HB3 H 1.538 0.000 . 193 483 18 LYS HG2 H 1.388 0.000 . 194 483 18 LYS HG3 H 1.220 0.007 . 195 483 18 LYS HD2 H 1.423 0.012 . 196 483 18 LYS HD3 H 1.320 0.000 . 197 483 18 LYS HE2 H 2.495 0.001 . 198 483 18 LYS HE3 H 1.891 0.000 . 199 483 18 LYS C C 180.236 0.004 . 200 483 18 LYS CA C 60.126 0.008 . 201 483 18 LYS CB C 32.049 0.007 . 202 483 18 LYS CG C 25.663 0.022 . 203 483 18 LYS CD C 29.369 0.013 . 204 483 18 LYS CE C 40.961 0.006 . 205 483 18 LYS N N 116.106 0.011 . 206 484 19 PHE H H 8.411 0.001 . 207 484 19 PHE HA H 4.247 0.000 . 208 484 19 PHE HB2 H 3.125 0.002 . 209 484 19 PHE HB3 H 3.125 0.002 . 210 484 19 PHE HD1 H 7.213 0.001 . 211 484 19 PHE HD2 H 7.213 0.001 . 212 484 19 PHE HE1 H 7.340 0.000 . 213 484 19 PHE HE2 H 7.340 0.000 . 214 484 19 PHE HZ H 7.241 0.000 . 215 484 19 PHE C C 178.361 0.002 . 216 484 19 PHE CA C 60.363 0.018 . 217 484 19 PHE CB C 38.858 0.012 . 218 484 19 PHE CD1 C 131.554 0.022 . 219 484 19 PHE CE1 C 131.467 0.000 . 220 484 19 PHE CZ C 129.718 0.000 . 221 484 19 PHE N N 118.472 0.004 . 222 485 20 ALA H H 8.356 0.001 . 223 485 20 ALA HA H 4.147 0.000 . 224 485 20 ALA HB H 1.594 0.000 . 225 485 20 ALA C C 177.788 0.002 . 226 485 20 ALA CA C 54.579 0.007 . 227 485 20 ALA CB C 18.736 0.005 . 228 485 20 ALA N N 120.158 0.006 . 229 486 21 LEU H H 7.211 0.001 . 230 486 21 LEU HA H 4.368 0.005 . 231 486 21 LEU HB2 H 1.542 0.009 . 232 486 21 LEU HB3 H 1.542 0.009 . 233 486 21 LEU HG H 1.652 0.000 . 234 486 21 LEU HD1 H 0.497 0.001 . 235 486 21 LEU HD2 H 0.452 0.001 . 236 486 21 LEU C C 176.837 0.002 . 237 486 21 LEU CA C 53.565 0.026 . 238 486 21 LEU CB C 40.734 0.017 . 239 486 21 LEU CG C 26.277 0.003 . 240 486 21 LEU CD1 C 25.718 0.007 . 241 486 21 LEU CD2 C 20.856 0.019 . 242 486 21 LEU N N 113.676 0.003 . 243 487 22 LYS H H 7.117 0.003 . 244 487 22 LYS HA H 4.163 0.010 . 245 487 22 LYS HB2 H 1.776 0.000 . 246 487 22 LYS HB3 H 1.776 0.000 . 247 487 22 LYS HG2 H 1.502 0.000 . 248 487 22 LYS HG3 H 1.434 0.000 . 249 487 22 LYS HD2 H 1.617 0.000 . 250 487 22 LYS HD3 H 1.574 0.000 . 251 487 22 LYS HE2 H 2.874 0.003 . 252 487 22 LYS HE3 H 2.874 0.003 . 253 487 22 LYS C C 177.572 0.001 . 254 487 22 LYS CA C 57.141 0.005 . 255 487 22 LYS CB C 32.750 0.036 . 256 487 22 LYS CG C 24.502 0.024 . 257 487 22 LYS CD C 29.406 0.020 . 258 487 22 LYS CE C 41.944 0.000 . 259 487 22 LYS N N 122.029 0.002 . 260 488 23 VAL H H 7.761 0.001 . 261 488 23 VAL HA H 3.835 0.000 . 262 488 23 VAL HB H 2.125 0.000 . 263 488 23 VAL HG1 H 0.992 0.000 . 264 488 23 VAL HG2 H 0.992 0.000 . 265 488 23 VAL C C 176.525 0.008 . 266 488 23 VAL CA C 64.261 0.006 . 267 488 23 VAL CB C 32.254 0.092 . 268 488 23 VAL CG1 C 21.322 0.105 . 269 488 23 VAL CG2 C 20.698 0.094 . 270 488 23 VAL N N 118.996 0.004 . 271 489 24 ASP H H 8.317 0.001 . 272 489 24 ASP HA H 4.458 0.000 . 273 489 24 ASP HB2 H 2.667 0.000 . 274 489 24 ASP HB3 H 2.667 0.000 . 275 489 24 ASP C C 176.512 0.001 . 276 489 24 ASP CA C 55.288 0.010 . 277 489 24 ASP CB C 40.745 0.003 . 278 489 24 ASP N N 117.857 0.005 . 279 490 25 SER H H 7.574 0.002 . 280 490 25 SER HA H 4.626 0.001 . 281 490 25 SER HB2 H 3.774 0.001 . 282 490 25 SER HB3 H 3.774 0.001 . 283 490 25 SER C C 180.823 0.000 . 284 490 25 SER CA C 55.747 0.011 . 285 490 25 SER CB C 62.608 0.005 . 286 490 25 SER N N 112.271 0.002 . 287 491 26 PRO HA H 4.465 0.007 . 288 491 26 PRO HB2 H 1.791 0.000 . 289 491 26 PRO HB3 H 2.265 0.000 . 290 491 26 PRO HG2 H 2.067 0.001 . 291 491 26 PRO HG3 H 2.067 0.001 . 292 491 26 PRO HD2 H 3.625 0.001 . 293 491 26 PRO HD3 H 3.625 0.001 . 294 491 26 PRO C C 177.048 0.001 . 295 491 26 PRO CA C 63.538 0.005 . 296 491 26 PRO CB C 32.361 0.010 . 297 491 26 PRO CG C 27.424 0.027 . 298 491 26 PRO CD C 50.275 0.007 . 299 492 27 ASP H H 9.186 0.001 . 300 492 27 ASP HA H 4.825 0.000 . 301 492 27 ASP HB2 H 2.565 0.000 . 302 492 27 ASP HB3 H 2.954 0.000 . 303 492 27 ASP C C 176.028 0.003 . 304 492 27 ASP CA C 52.173 0.015 . 305 492 27 ASP CB C 41.000 0.001 . 306 492 27 ASP N N 123.320 0.004 . 307 493 28 VAL H H 8.322 0.001 . 308 493 28 VAL HA H 3.366 0.007 . 309 493 28 VAL HB H 2.060 0.000 . 310 493 28 VAL HG1 H 0.963 0.013 . 311 493 28 VAL HG2 H 1.043 0.011 . 312 493 28 VAL C C 177.569 0.002 . 313 493 28 VAL CA C 66.929 0.001 . 314 493 28 VAL CB C 31.692 0.016 . 315 493 28 VAL CG1 C 21.336 0.023 . 316 493 28 VAL CG2 C 21.656 0.003 . 317 493 28 VAL N N 122.993 0.011 . 318 494 29 LYS H H 8.396 0.001 . 319 494 29 LYS HA H 3.940 0.007 . 320 494 29 LYS HB2 H 1.883 0.000 . 321 494 29 LYS HB3 H 1.883 0.000 . 322 494 29 LYS HG2 H 1.534 0.000 . 323 494 29 LYS HG3 H 1.425 0.000 . 324 494 29 LYS HD2 H 1.694 0.000 . 325 494 29 LYS HD3 H 1.694 0.000 . 326 494 29 LYS HE2 H 2.995 0.001 . 327 494 29 LYS HE3 H 2.995 0.001 . 328 494 29 LYS C C 178.498 0.002 . 329 494 29 LYS CA C 59.772 0.008 . 330 494 29 LYS CB C 31.662 0.010 . 331 494 29 LYS CG C 24.915 0.007 . 332 494 29 LYS CD C 28.946 0.027 . 333 494 29 LYS CE C 42.074 0.000 . 334 494 29 LYS N N 120.646 0.003 . 335 495 30 ARG H H 7.633 0.002 . 336 495 30 ARG HA H 4.042 0.000 . 337 495 30 ARG HB2 H 1.884 0.000 . 338 495 30 ARG HB3 H 1.774 0.002 . 339 495 30 ARG HG2 H 1.480 0.000 . 340 495 30 ARG HG3 H 1.480 0.000 . 341 495 30 ARG HD2 H 3.211 0.000 . 342 495 30 ARG HD3 H 3.054 0.000 . 343 495 30 ARG C C 179.154 0.002 . 344 495 30 ARG CA C 59.045 0.019 . 345 495 30 ARG CB C 30.757 0.036 . 346 495 30 ARG CG C 27.240 0.000 . 347 495 30 ARG CD C 44.500 0.010 . 348 495 30 ARG N N 119.609 0.003 . 349 496 31 CYS H H 7.891 0.001 . 350 496 31 CYS HA H 3.815 0.000 . 351 496 31 CYS HB2 H 2.748 0.000 . 352 496 31 CYS HB3 H 3.078 0.000 . 353 496 31 CYS C C 176.094 0.002 . 354 496 31 CYS CA C 63.108 0.007 . 355 496 31 CYS CB C 26.464 0.008 . 356 496 31 CYS N N 119.084 0.011 . 357 497 32 LEU H H 8.876 0.002 . 358 497 32 LEU HA H 3.937 0.003 . 359 497 32 LEU HB2 H 1.942 0.000 . 360 497 32 LEU HB3 H 1.556 0.000 . 361 497 32 LEU HG H 1.785 0.000 . 362 497 32 LEU HD1 H 0.858 0.000 . 363 497 32 LEU HD2 H 0.746 0.000 . 364 497 32 LEU C C 179.251 0.002 . 365 497 32 LEU CA C 58.736 0.005 . 366 497 32 LEU CB C 41.166 0.001 . 367 497 32 LEU CG C 26.885 0.000 . 368 497 32 LEU CD1 C 25.826 0.000 . 369 497 32 LEU CD2 C 22.994 0.000 . 370 497 32 LEU N N 119.120 0.003 . 371 498 33 ASN H H 8.370 0.001 . 372 498 33 ASN HA H 4.446 0.000 . 373 498 33 ASN HB2 H 2.823 0.000 . 374 498 33 ASN HB3 H 2.823 0.000 . 375 498 33 ASN C C 177.849 0.003 . 376 498 33 ASN CA C 56.131 0.008 . 377 498 33 ASN CB C 38.104 0.002 . 378 498 33 ASN N N 117.938 0.004 . 379 499 34 ALA H H 7.687 0.001 . 380 499 34 ALA HA H 4.305 0.000 . 381 499 34 ALA HB H 1.555 0.000 . 382 499 34 ALA C C 179.823 0.004 . 383 499 34 ALA CA C 54.984 0.006 . 384 499 34 ALA CB C 18.818 0.004 . 385 499 34 ALA N N 122.913 0.002 . 386 500 35 LEU H H 8.604 0.002 . 387 500 35 LEU HA H 3.932 0.000 . 388 500 35 LEU HB2 H 2.108 0.000 . 389 500 35 LEU HB3 H 1.227 0.000 . 390 500 35 LEU HG H 1.909 0.000 . 391 500 35 LEU HD1 H 0.815 0.000 . 392 500 35 LEU HD2 H 0.761 0.000 . 393 500 35 LEU C C 178.268 0.004 . 394 500 35 LEU CA C 58.086 0.041 . 395 500 35 LEU CB C 42.712 0.024 . 396 500 35 LEU CG C 27.127 0.229 . 397 500 35 LEU CD1 C 27.169 0.053 . 398 500 35 LEU CD2 C 24.478 0.073 . 399 500 35 LEU N N 118.112 0.005 . 400 501 36 GLU H H 8.259 0.002 . 401 501 36 GLU HA H 3.981 0.000 . 402 501 36 GLU HB2 H 2.121 0.000 . 403 501 36 GLU HB3 H 2.163 0.000 . 404 501 36 GLU HG2 H 2.340 0.000 . 405 501 36 GLU HG3 H 2.220 0.000 . 406 501 36 GLU C C 179.580 0.004 . 407 501 36 GLU CA C 59.024 0.019 . 408 501 36 GLU CB C 29.159 0.011 . 409 501 36 GLU CG C 35.271 0.009 . 410 501 36 GLU N N 118.557 0.011 . 411 502 37 GLU H H 7.582 0.002 . 412 502 37 GLU HA H 4.028 0.000 . 413 502 37 GLU HB2 H 2.046 0.000 . 414 502 37 GLU HB3 H 2.145 0.000 . 415 502 37 GLU HG2 H 2.374 0.000 . 416 502 37 GLU HG3 H 2.374 0.000 . 417 502 37 GLU C C 180.077 0.004 . 418 502 37 GLU CA C 59.438 0.006 . 419 502 37 GLU CB C 29.702 0.016 . 420 502 37 GLU CG C 36.596 0.013 . 421 502 37 GLU N N 118.551 0.009 . 422 503 38 LEU H H 8.695 0.002 . 423 503 38 LEU HA H 3.909 0.000 . 424 503 38 LEU HB2 H 1.745 0.000 . 425 503 38 LEU HB3 H 1.951 0.000 . 426 503 38 LEU HG H 1.609 0.000 . 427 503 38 LEU HD1 H 0.773 0.000 . 428 503 38 LEU HD2 H 0.869 0.000 . 429 503 38 LEU C C 178.240 0.002 . 430 503 38 LEU CA C 58.310 0.058 . 431 503 38 LEU CB C 42.103 0.006 . 432 503 38 LEU CG C 27.195 0.000 . 433 503 38 LEU CD1 C 26.434 0.000 . 434 503 38 LEU CD2 C 25.054 0.078 . 435 503 38 LEU N N 122.885 0.004 . 436 504 39 GLY H H 8.163 0.004 . 437 504 39 GLY HA2 H 3.976 0.000 . 438 504 39 GLY HA3 H 3.815 0.000 . 439 504 39 GLY C C 174.174 0.003 . 440 504 39 GLY CA C 46.997 0.004 . 441 504 39 GLY N N 102.275 0.016 . 442 505 40 THR H H 7.505 0.002 . 443 505 40 THR HA H 4.446 0.008 . 444 505 40 THR HB H 4.404 0.000 . 445 505 40 THR HG2 H 1.264 0.000 . 446 505 40 THR C C 175.127 0.000 . 447 505 40 THR CA C 61.577 0.010 . 448 505 40 THR CB C 70.379 0.019 . 449 505 40 THR CG2 C 21.604 0.000 . 450 505 40 THR N N 108.929 0.003 . 451 506 41 LEU H H 7.312 0.001 . 452 506 41 LEU HA H 4.197 0.007 . 453 506 41 LEU HB2 H 1.749 0.000 . 454 506 41 LEU HB3 H 1.519 0.000 . 455 506 41 LEU HG H 1.777 0.000 . 456 506 41 LEU HD1 H 0.927 0.001 . 457 506 41 LEU HD2 H 0.813 0.000 . 458 506 41 LEU C C 178.012 0.003 . 459 506 41 LEU CA C 55.443 0.058 . 460 506 41 LEU CB C 43.111 0.007 . 461 506 41 LEU CG C 26.449 0.035 . 462 506 41 LEU CD1 C 25.184 0.006 . 463 506 41 LEU CD2 C 24.500 0.027 . 464 506 41 LEU N N 123.611 0.002 . 465 507 42 GLN H H 8.934 0.001 . 466 507 42 GLN HA H 4.373 0.003 . 467 507 42 GLN HB2 H 1.989 0.003 . 468 507 42 GLN HB3 H 2.117 0.000 . 469 507 42 GLN HG2 H 2.441 0.000 . 470 507 42 GLN HG3 H 2.380 0.000 . 471 507 42 GLN C C 175.037 0.001 . 472 507 42 GLN CA C 55.182 0.006 . 473 507 42 GLN CB C 26.540 0.002 . 474 507 42 GLN CG C 33.651 0.016 . 475 507 42 GLN N N 126.563 0.012 . 476 508 43 VAL H H 7.717 0.002 . 477 508 43 VAL HA H 4.134 0.003 . 478 508 43 VAL HB H 1.939 0.003 . 479 508 43 VAL HG1 H 0.886 0.000 . 480 508 43 VAL HG2 H 0.876 0.000 . 481 508 43 VAL C C 174.015 0.002 . 482 508 43 VAL CA C 61.280 0.005 . 483 508 43 VAL CB C 33.437 0.027 . 484 508 43 VAL CG1 C 22.186 0.001 . 485 508 43 VAL CG2 C 20.854 0.009 . 486 508 43 VAL N N 118.052 0.003 . 487 509 44 THR H H 6.645 0.002 . 488 509 44 THR HA H 4.764 0.000 . 489 509 44 THR HB H 4.708 0.000 . 490 509 44 THR HG2 H 1.309 0.000 . 491 509 44 THR C C 175.518 0.003 . 492 509 44 THR CA C 59.416 0.020 . 493 509 44 THR CB C 71.919 0.019 . 494 509 44 THR CG2 C 21.930 0.019 . 495 509 44 THR N N 111.472 0.003 . 496 510 45 SER H H 9.229 0.003 . 497 510 45 SER HA H 4.118 0.000 . 498 510 45 SER HB2 H 3.925 0.000 . 499 510 45 SER HB3 H 3.925 0.000 . 500 510 45 SER C C 176.968 0.000 . 501 510 45 SER CA C 61.706 0.032 . 502 510 45 SER CB C 62.397 0.052 . 503 510 45 SER N N 117.358 0.008 . 504 511 46 GLN H H 8.400 0.003 . 505 511 46 GLN HA H 4.010 0.000 . 506 511 46 GLN HB2 H 2.106 0.000 . 507 511 46 GLN HB3 H 1.979 0.000 . 508 511 46 GLN HG2 H 2.451 0.000 . 509 511 46 GLN HG3 H 2.451 0.000 . 510 511 46 GLN C C 178.709 0.003 . 511 511 46 GLN CA C 59.730 0.007 . 512 511 46 GLN CB C 28.063 0.007 . 513 511 46 GLN CG C 34.317 0.029 . 514 511 46 GLN N N 120.058 0.008 . 515 512 47 ILE H H 7.453 0.002 . 516 512 47 ILE HA H 3.717 0.000 . 517 512 47 ILE HB H 1.790 0.000 . 518 512 47 ILE HG12 H 1.140 0.000 . 519 512 47 ILE HG13 H 1.140 0.000 . 520 512 47 ILE HG2 H 0.810 0.000 . 521 512 47 ILE HD1 H 0.967 0.000 . 522 512 47 ILE C C 179.293 0.003 . 523 512 47 ILE CA C 64.639 0.007 . 524 512 47 ILE CB C 38.409 0.013 . 525 512 47 ILE CG1 C 29.349 0.002 . 526 512 47 ILE CG2 C 18.038 0.020 . 527 512 47 ILE CD1 C 13.515 0.045 . 528 512 47 ILE N N 118.856 0.002 . 529 513 48 LEU H H 8.224 0.001 . 530 513 48 LEU HA H 3.843 0.000 . 531 513 48 LEU HB2 H 1.726 0.000 . 532 513 48 LEU HB3 H 1.533 0.000 . 533 513 48 LEU HG H 1.597 0.011 . 534 513 48 LEU HD1 H 1.518 0.003 . 535 513 48 LEU HD2 H 0.727 0.021 . 536 513 48 LEU C C 179.294 0.003 . 537 513 48 LEU CA C 58.375 0.040 . 538 513 48 LEU CB C 41.034 0.028 . 539 513 48 LEU CG C 26.934 0.061 . 540 513 48 LEU CD1 C 26.477 0.000 . 541 513 48 LEU CD2 C 25.110 0.030 . 542 513 48 LEU N N 121.947 0.004 . 543 514 49 GLN H H 8.177 0.003 . 544 514 49 GLN HA H 4.001 0.000 . 545 514 49 GLN HB2 H 2.128 0.000 . 546 514 49 GLN HB3 H 2.128 0.000 . 547 514 49 GLN HG2 H 2.543 0.000 . 548 514 49 GLN HG3 H 2.446 0.000 . 549 514 49 GLN C C 177.479 0.002 . 550 514 49 GLN CA C 58.380 0.004 . 551 514 49 GLN CB C 28.479 0.013 . 552 514 49 GLN CG C 34.220 0.004 . 553 514 49 GLN N N 117.102 0.025 . 554 515 50 LYS H H 7.172 0.002 . 555 515 50 LYS HA H 4.439 0.009 . 556 515 50 LYS HB2 H 2.002 0.000 . 557 515 50 LYS HB3 H 1.842 0.000 . 558 515 50 LYS HG2 H 1.602 0.012 . 559 515 50 LYS HG3 H 1.504 0.011 . 560 515 50 LYS HD2 H 1.711 0.000 . 561 515 50 LYS HD3 H 1.711 0.000 . 562 515 50 LYS HE2 H 2.984 0.004 . 563 515 50 LYS HE3 H 2.984 0.004 . 564 515 50 LYS C C 176.243 0.002 . 565 515 50 LYS CA C 56.546 0.025 . 566 515 50 LYS CB C 33.390 0.013 . 567 515 50 LYS CG C 24.860 0.013 . 568 515 50 LYS CD C 29.274 0.003 . 569 515 50 LYS CE C 41.881 0.000 . 570 515 50 LYS N N 115.963 0.003 . 571 516 51 ASN H H 7.732 0.001 . 572 516 51 ASN HA H 5.180 0.000 . 573 516 51 ASN HB2 H 2.736 0.000 . 574 516 51 ASN HB3 H 2.357 0.000 . 575 516 51 ASN C C 175.044 0.000 . 576 516 51 ASN CA C 52.981 0.007 . 577 516 51 ASN CB C 40.605 0.005 . 578 516 51 ASN N N 120.466 0.005 . 579 517 52 THR H H 7.922 0.001 . 580 517 52 THR HA H 4.347 0.000 . 581 517 52 THR HB H 3.956 0.000 . 582 517 52 THR HG2 H 1.367 0.000 . 583 517 52 THR C C 176.475 0.007 . 584 517 52 THR CA C 65.004 0.004 . 585 517 52 THR CB C 68.749 0.019 . 586 517 52 THR CG2 C 22.062 0.124 . 587 517 52 THR N N 111.805 0.002 . 588 518 53 ASP H H 9.260 0.001 . 589 518 53 ASP HA H 4.371 0.000 . 590 518 53 ASP HB2 H 2.824 0.000 . 591 518 53 ASP HB3 H 2.709 0.000 . 592 518 53 ASP C C 177.922 0.002 . 593 518 53 ASP CA C 56.401 0.000 . 594 518 53 ASP CB C 38.996 0.010 . 595 518 53 ASP N N 122.773 0.006 . 596 519 54 VAL H H 7.490 0.002 . 597 519 54 VAL HA H 2.524 0.000 . 598 519 54 VAL HB H 1.855 0.000 . 599 519 54 VAL HG1 H 0.610 0.000 . 600 519 54 VAL HG2 H 0.660 0.000 . 601 519 54 VAL C C 177.300 0.005 . 602 519 54 VAL CA C 65.262 0.006 . 603 519 54 VAL CB C 31.175 0.023 . 604 519 54 VAL CG1 C 21.550 0.021 . 605 519 54 VAL CG2 C 19.904 0.024 . 606 519 54 VAL N N 120.804 0.004 . 607 520 55 VAL H H 6.900 0.002 . 608 520 55 VAL HA H 3.423 0.000 . 609 520 55 VAL HB H 2.212 0.000 . 610 520 55 VAL HG1 H 0.973 0.000 . 611 520 55 VAL HG2 H 1.037 0.000 . 612 520 55 VAL C C 177.144 0.002 . 613 520 55 VAL CA C 66.867 0.004 . 614 520 55 VAL CB C 31.511 0.037 . 615 520 55 VAL CG1 C 22.841 0.001 . 616 520 55 VAL CG2 C 22.147 0.002 . 617 520 55 VAL N N 118.356 0.003 . 618 521 56 ALA H H 7.769 0.002 . 619 521 56 ALA HA H 4.119 0.000 . 620 521 56 ALA HB H 1.545 0.000 . 621 521 56 ALA C C 181.327 0.006 . 622 521 56 ALA CA C 55.452 0.007 . 623 521 56 ALA CB C 17.889 0.000 . 624 521 56 ALA N N 121.968 0.005 . 625 522 57 THR H H 8.264 0.001 . 626 522 57 THR HA H 4.422 0.003 . 627 522 57 THR HB H 3.915 0.000 . 628 522 57 THR HG2 H 1.190 0.001 . 629 522 57 THR C C 176.304 0.000 . 630 522 57 THR CA C 66.905 0.063 . 631 522 57 THR CB C 66.584 0.000 . 632 522 57 THR CG2 C 23.176 0.000 . 633 522 57 THR N N 118.475 0.011 . 634 523 58 LEU H H 8.023 0.001 . 635 523 58 LEU HA H 3.883 0.009 . 636 523 58 LEU HB2 H 2.109 0.000 . 637 523 58 LEU HB3 H 1.454 0.000 . 638 523 58 LEU HG H 1.881 0.000 . 639 523 58 LEU HD1 H 0.787 0.038 . 640 523 58 LEU HD2 H 0.769 0.000 . 641 523 58 LEU C C 178.098 0.005 . 642 523 58 LEU CA C 58.184 0.011 . 643 523 58 LEU CB C 42.085 0.003 . 644 523 58 LEU CG C 26.953 0.019 . 645 523 58 LEU CD1 C 26.404 0.008 . 646 523 58 LEU CD2 C 22.915 0.014 . 647 523 58 LEU N N 120.823 0.002 . 648 524 59 LYS H H 8.360 0.002 . 649 524 59 LYS HA H 3.258 0.013 . 650 524 59 LYS HB2 H 1.829 0.000 . 651 524 59 LYS HB3 H 1.829 0.000 . 652 524 59 LYS HG2 H 1.241 0.000 . 653 524 59 LYS HG3 H 1.035 0.000 . 654 524 59 LYS HD2 H 1.642 0.000 . 655 524 59 LYS HD3 H 1.589 0.000 . 656 524 59 LYS HE2 H 2.837 0.001 . 657 524 59 LYS HE3 H 2.837 0.001 . 658 524 59 LYS C C 179.060 0.004 . 659 524 59 LYS CA C 59.963 0.021 . 660 524 59 LYS CB C 32.668 0.009 . 661 524 59 LYS CG C 26.211 0.001 . 662 524 59 LYS CD C 29.767 0.005 . 663 524 59 LYS CE C 42.200 0.000 . 664 524 59 LYS N N 117.511 0.012 . 665 525 60 LYS H H 7.590 0.002 . 666 525 60 LYS HA H 4.112 0.006 . 667 525 60 LYS HB2 H 2.010 0.007 . 668 525 60 LYS HB3 H 2.010 0.007 . 669 525 60 LYS HG2 H 1.418 0.000 . 670 525 60 LYS HG3 H 1.602 0.000 . 671 525 60 LYS HD2 H 1.696 0.000 . 672 525 60 LYS HD3 H 1.696 0.000 . 673 525 60 LYS HE2 H 2.955 0.004 . 674 525 60 LYS HE3 H 2.955 0.004 . 675 525 60 LYS C C 180.309 0.004 . 676 525 60 LYS CA C 59.245 0.019 . 677 525 60 LYS CB C 32.724 0.011 . 678 525 60 LYS CG C 25.248 0.014 . 679 525 60 LYS CD C 29.603 0.011 . 680 525 60 LYS CE C 42.183 0.002 . 681 525 60 LYS N N 118.414 0.023 . 682 526 61 ILE H H 8.227 0.003 . 683 526 61 ILE HA H 3.976 0.000 . 684 526 61 ILE HB H 1.788 0.000 . 685 526 61 ILE HG12 H 1.286 0.000 . 686 526 61 ILE HG13 H 1.507 0.000 . 687 526 61 ILE HG2 H 0.810 0.000 . 688 526 61 ILE HD1 H 0.620 0.000 . 689 526 61 ILE C C 176.875 0.002 . 690 526 61 ILE CA C 64.367 0.007 . 691 526 61 ILE CB C 37.227 0.018 . 692 526 61 ILE CG1 C 27.519 0.001 . 693 526 61 ILE CG2 C 18.534 0.182 . 694 526 61 ILE CD1 C 14.609 0.047 . 695 526 61 ILE N N 117.515 0.005 . 696 527 62 ARG H H 7.573 0.004 . 697 527 62 ARG HA H 4.360 0.000 . 698 527 62 ARG HB2 H 1.758 0.000 . 699 527 62 ARG HB3 H 1.897 0.000 . 700 527 62 ARG HG2 H 1.779 0.000 . 701 527 62 ARG HG3 H 1.586 0.000 . 702 527 62 ARG HD2 H 3.006 0.000 . 703 527 62 ARG HD3 H 2.816 0.000 . 704 527 62 ARG C C 175.741 0.000 . 705 527 62 ARG CA C 58.554 0.010 . 706 527 62 ARG CB C 29.599 0.087 . 707 527 62 ARG CG C 26.502 0.004 . 708 527 62 ARG CD C 43.986 0.013 . 709 527 62 ARG N N 118.443 0.021 . 710 528 63 ARG H H 7.362 0.002 . 711 528 63 ARG HA H 4.516 0.003 . 712 528 63 ARG HB2 H 2.136 0.000 . 713 528 63 ARG HB3 H 1.770 0.000 . 714 528 63 ARG HG2 H 1.657 0.000 . 715 528 63 ARG HG3 H 1.539 0.000 . 716 528 63 ARG HD2 H 3.202 0.000 . 717 528 63 ARG HD3 H 3.202 0.000 . 718 528 63 ARG C C 176.009 0.000 . 719 528 63 ARG CA C 54.541 0.003 . 720 528 63 ARG CB C 29.682 0.014 . 721 528 63 ARG CG C 27.121 0.027 . 722 528 63 ARG CD C 43.312 0.001 . 723 528 63 ARG N N 115.235 0.005 . 724 529 64 TYR H H 7.508 0.001 . 725 529 64 TYR HA H 4.551 0.000 . 726 529 64 TYR HB2 H 3.015 0.000 . 727 529 64 TYR HB3 H 3.214 0.003 . 728 529 64 TYR HD1 H 7.269 0.002 . 729 529 64 TYR HD2 H 7.269 0.002 . 730 529 64 TYR HE1 H 6.707 0.000 . 731 529 64 TYR HE2 H 6.707 0.000 . 732 529 64 TYR C C 173.733 0.002 . 733 529 64 TYR CA C 58.286 0.011 . 734 529 64 TYR CB C 38.072 0.006 . 735 529 64 TYR CD1 C 133.658 0.000 . 736 529 64 TYR CE1 C 118.078 0.000 . 737 529 64 TYR N N 122.981 0.004 . 738 530 65 LYS H H 7.735 0.001 . 739 530 65 LYS HA H 4.051 0.006 . 740 530 65 LYS HB2 H 1.721 0.000 . 741 530 65 LYS HB3 H 1.682 0.000 . 742 530 65 LYS HG2 H 1.412 0.000 . 743 530 65 LYS HG3 H 1.412 0.000 . 744 530 65 LYS HD2 H 1.631 0.000 . 745 530 65 LYS HD3 H 1.631 0.000 . 746 530 65 LYS HE2 H 2.964 0.003 . 747 530 65 LYS HE3 H 2.964 0.003 . 748 530 65 LYS C C 177.103 0.003 . 749 530 65 LYS CA C 57.926 0.063 . 750 530 65 LYS CB C 32.486 0.010 . 751 530 65 LYS CG C 24.809 0.000 . 752 530 65 LYS CD C 29.149 0.016 . 753 530 65 LYS CE C 42.078 0.000 . 754 530 65 LYS N N 124.567 0.003 . 755 531 66 ALA H H 7.136 0.001 . 756 531 66 ALA HA H 4.050 0.000 . 757 531 66 ALA HB H 1.060 0.000 . 758 531 66 ALA C C 177.302 0.002 . 759 531 66 ALA CA C 53.297 0.007 . 760 531 66 ALA CB C 18.617 0.012 . 761 531 66 ALA N N 118.757 0.004 . 762 532 67 ASN H H 7.496 0.001 . 763 532 67 ASN HA H 4.866 0.000 . 764 532 67 ASN HB2 H 2.856 0.000 . 765 532 67 ASN HB3 H 2.749 0.000 . 766 532 67 ASN C C 173.414 0.003 . 767 532 67 ASN CA C 54.662 0.007 . 768 532 67 ASN CB C 41.487 0.006 . 769 532 67 ASN N N 114.906 0.003 . 770 533 68 LYS H H 8.903 0.001 . 771 533 68 LYS HA H 4.075 0.007 . 772 533 68 LYS HB2 H 1.895 0.000 . 773 533 68 LYS HB3 H 1.836 0.000 . 774 533 68 LYS HG2 H 1.461 0.000 . 775 533 68 LYS HG3 H 1.461 0.000 . 776 533 68 LYS HD2 H 1.670 0.000 . 777 533 68 LYS HD3 H 1.670 0.000 . 778 533 68 LYS HE2 H 2.987 0.005 . 779 533 68 LYS HE3 H 2.987 0.005 . 780 533 68 LYS C C 177.196 0.001 . 781 533 68 LYS CA C 59.477 0.032 . 782 533 68 LYS CB C 32.720 0.009 . 783 533 68 LYS CG C 24.599 0.000 . 784 533 68 LYS CD C 29.415 0.000 . 785 533 68 LYS CE C 42.055 0.018 . 786 533 68 LYS N N 126.967 3.971 . 787 534 69 ASP H H 7.897 0.001 . 788 534 69 ASP HA H 4.470 0.000 . 789 534 69 ASP HB2 H 3.041 0.000 . 790 534 69 ASP HB3 H 2.606 0.000 . 791 534 69 ASP C C 179.586 0.002 . 792 534 69 ASP CA C 57.849 0.008 . 793 534 69 ASP CB C 39.837 0.004 . 794 534 69 ASP N N 119.238 0.014 . 795 535 70 VAL H H 8.554 0.002 . 796 535 70 VAL HA H 3.423 0.000 . 797 535 70 VAL HB H 2.369 0.000 . 798 535 70 VAL HG1 H 0.972 0.000 . 799 535 70 VAL HG2 H 0.801 0.000 . 800 535 70 VAL C C 176.665 0.003 . 801 535 70 VAL CA C 66.922 0.001 . 802 535 70 VAL CB C 32.120 0.024 . 803 535 70 VAL CG1 C 23.499 0.005 . 804 535 70 VAL CG2 C 21.794 0.004 . 805 535 70 VAL N N 121.166 0.003 . 806 536 71 MET H H 7.809 0.002 . 807 536 71 MET HA H 4.203 0.000 . 808 536 71 MET HB2 H 2.196 0.000 . 809 536 71 MET HB3 H 2.436 0.000 . 810 536 71 MET HG2 H 2.378 0.000 . 811 536 71 MET HG3 H 2.378 0.000 . 812 536 71 MET HE H 2.100 0.000 . 813 536 71 MET C C 179.074 0.004 . 814 536 71 MET CA C 60.203 0.007 . 815 536 71 MET CB C 33.579 0.016 . 816 536 71 MET CG C 32.127 0.030 . 817 536 71 MET CE C 17.027 0.000 . 818 536 71 MET N N 117.977 0.005 . 819 537 72 GLU H H 8.439 0.002 . 820 537 72 GLU HA H 4.098 0.000 . 821 537 72 GLU HB2 H 2.148 0.000 . 822 537 72 GLU HB3 H 2.085 0.000 . 823 537 72 GLU HG2 H 2.603 0.000 . 824 537 72 GLU HG3 H 2.334 0.000 . 825 537 72 GLU C C 179.964 0.004 . 826 537 72 GLU CA C 59.355 0.015 . 827 537 72 GLU CB C 29.750 0.020 . 828 537 72 GLU CG C 37.007 0.013 . 829 537 72 GLU N N 117.547 0.006 . 830 538 73 LYS H H 8.281 0.001 . 831 538 73 LYS HA H 4.326 0.003 . 832 538 73 LYS HB2 H 1.979 0.000 . 833 538 73 LYS HB3 H 1.871 0.000 . 834 538 73 LYS HG2 H 1.401 0.009 . 835 538 73 LYS HG3 H 1.522 0.011 . 836 538 73 LYS HD2 H 1.778 0.000 . 837 538 73 LYS HD3 H 1.778 0.000 . 838 538 73 LYS HE2 H 2.679 0.001 . 839 538 73 LYS HE3 H 2.679 0.001 . 840 538 73 LYS C C 178.564 0.002 . 841 538 73 LYS CA C 57.228 0.007 . 842 538 73 LYS CB C 30.606 0.007 . 843 538 73 LYS CG C 25.264 0.027 . 844 538 73 LYS CD C 27.718 0.036 . 845 538 73 LYS CE C 41.767 0.003 . 846 538 73 LYS N N 121.312 0.003 . 847 539 74 ALA H H 8.960 0.001 . 848 539 74 ALA HA H 3.906 0.000 . 849 539 74 ALA HB H 1.401 0.000 . 850 539 74 ALA C C 179.249 0.004 . 851 539 74 ALA CA C 55.758 0.006 . 852 539 74 ALA CB C 18.180 0.035 . 853 539 74 ALA N N 120.748 0.005 . 854 540 75 ALA H H 7.960 0.001 . 855 540 75 ALA HA H 3.977 0.000 . 856 540 75 ALA HB H 1.647 0.000 . 857 540 75 ALA C C 179.921 0.004 . 858 540 75 ALA CA C 55.752 0.004 . 859 540 75 ALA CB C 18.127 0.062 . 860 540 75 ALA N N 119.210 0.008 . 861 541 76 GLU H H 7.782 0.002 . 862 541 76 GLU HA H 4.108 0.000 . 863 541 76 GLU HB2 H 2.300 0.000 . 864 541 76 GLU HB3 H 2.332 0.000 . 865 541 76 GLU HG2 H 2.451 0.000 . 866 541 76 GLU HG3 H 2.123 0.000 . 867 541 76 GLU C C 179.255 0.002 . 868 541 76 GLU CA C 59.549 0.007 . 869 541 76 GLU CB C 30.051 0.009 . 870 541 76 GLU CG C 36.060 0.012 . 871 541 76 GLU N N 120.077 0.003 . 872 542 77 VAL H H 8.673 0.002 . 873 542 77 VAL HA H 3.568 0.009 . 874 542 77 VAL HB H 2.060 0.000 . 875 542 77 VAL HG1 H 1.105 0.011 . 876 542 77 VAL HG2 H 0.905 0.000 . 877 542 77 VAL C C 177.321 0.001 . 878 542 77 VAL CA C 67.168 0.000 . 879 542 77 VAL CB C 31.784 0.017 . 880 542 77 VAL CG1 C 23.846 0.008 . 881 542 77 VAL CG2 C 22.058 0.013 . 882 542 77 VAL N N 120.221 0.012 . 883 543 78 TYR H H 8.884 0.002 . 884 543 78 TYR HA H 3.929 0.000 . 885 543 78 TYR HB2 H 3.021 0.003 . 886 543 78 TYR HB3 H 3.175 0.005 . 887 543 78 TYR HD1 H 7.020 0.002 . 888 543 78 TYR HD2 H 7.020 0.002 . 889 543 78 TYR HE1 H 6.734 0.002 . 890 543 78 TYR HE2 H 6.734 0.002 . 891 543 78 TYR C C 176.288 0.001 . 892 543 78 TYR CA C 62.396 0.002 . 893 543 78 TYR CB C 38.327 0.009 . 894 543 78 TYR CD1 C 132.690 0.071 . 895 543 78 TYR CE1 C 118.225 0.021 . 896 543 78 TYR N N 120.455 0.005 . 897 544 79 THR H H 7.964 0.005 . 898 544 79 THR HA H 3.971 0.358 . 899 544 79 THR HB H 4.323 0.000 . 900 544 79 THR HG2 H 1.264 0.000 . 901 544 79 THR C C 176.737 0.004 . 902 544 79 THR CA C 66.855 0.016 . 903 544 79 THR CB C 68.727 0.026 . 904 544 79 THR CG2 C 21.934 0.003 . 905 544 79 THR N N 114.596 0.005 . 906 545 80 ARG H H 7.995 0.002 . 907 545 80 ARG HA H 4.031 0.000 . 908 545 80 ARG HB2 H 1.990 0.000 . 909 545 80 ARG HB3 H 1.968 0.000 . 910 545 80 ARG HG2 H 1.823 0.000 . 911 545 80 ARG HG3 H 1.662 0.000 . 912 545 80 ARG HD2 H 3.199 0.000 . 913 545 80 ARG HD3 H 3.199 0.000 . 914 545 80 ARG C C 179.123 0.004 . 915 545 80 ARG CA C 59.560 0.009 . 916 545 80 ARG CB C 30.305 0.007 . 917 545 80 ARG CG C 27.467 0.033 . 918 545 80 ARG CD C 43.892 0.012 . 919 545 80 ARG N N 122.178 0.003 . 920 546 81 LEU H H 8.450 0.002 . 921 546 81 LEU HA H 3.977 0.000 . 922 546 81 LEU HB2 H 1.678 0.000 . 923 546 81 LEU HB3 H 1.286 0.000 . 924 546 81 LEU HG H 1.803 0.011 . 925 546 81 LEU HD1 H 0.674 0.010 . 926 546 81 LEU HD2 H 0.760 0.013 . 927 546 81 LEU C C 178.891 0.004 . 928 546 81 LEU CA C 57.793 0.007 . 929 546 81 LEU CB C 41.618 0.007 . 930 546 81 LEU CG C 27.061 0.053 . 931 546 81 LEU CD1 C 25.289 0.056 . 932 546 81 LEU CD2 C 23.047 0.016 . 933 546 81 LEU N N 119.296 0.004 . 934 547 82 LYS H H 8.060 0.002 . 935 547 82 LYS HA H 3.848 0.008 . 936 547 82 LYS HB2 H 1.454 0.000 . 937 547 82 LYS HB3 H 1.541 0.000 . 938 547 82 LYS HG2 H 1.081 0.012 . 939 547 82 LYS HG3 H 1.081 0.012 . 940 547 82 LYS HD2 H 1.426 0.000 . 941 547 82 LYS HD3 H 1.356 0.000 . 942 547 82 LYS HE2 H 2.874 0.002 . 943 547 82 LYS HE3 H 2.784 0.003 . 944 547 82 LYS C C 178.393 0.002 . 945 547 82 LYS CA C 57.587 0.024 . 946 547 82 LYS CB C 31.279 0.012 . 947 547 82 LYS CG C 23.907 0.006 . 948 547 82 LYS CD C 28.352 0.009 . 949 547 82 LYS CE C 41.742 0.002 . 950 547 82 LYS N N 117.413 0.002 . 951 548 83 SER H H 7.724 0.001 . 952 548 83 SER HA H 4.334 0.000 . 953 548 83 SER HB2 H 3.974 0.000 . 954 548 83 SER HB3 H 3.974 0.000 . 955 548 83 SER C C 175.237 0.000 . 956 548 83 SER CA C 59.972 0.008 . 957 548 83 SER CB C 63.474 0.016 . 958 548 83 SER N N 114.017 0.006 . 959 549 84 ARG H H 7.634 0.001 . 960 549 84 ARG HA H 4.299 0.011 . 961 549 84 ARG HB2 H 1.817 0.000 . 962 549 84 ARG HB3 H 1.921 0.000 . 963 549 84 ARG HG2 H 1.735 0.000 . 964 549 84 ARG HG3 H 1.735 0.000 . 965 549 84 ARG HD2 H 3.223 0.018 . 966 549 84 ARG HD3 H 3.223 0.018 . 967 549 84 ARG C C 176.761 0.002 . 968 549 84 ARG CA C 56.749 0.016 . 969 549 84 ARG CB C 30.207 0.012 . 970 549 84 ARG CG C 27.303 0.033 . 971 549 84 ARG CD C 43.393 0.009 . 972 549 84 ARG N N 121.204 0.004 . 973 550 85 GLY H H 8.059 0.001 . 974 550 85 GLY HA2 H 4.094 0.000 . 975 550 85 GLY HA3 H 3.805 0.000 . 976 550 85 GLY C C 173.243 0.001 . 977 550 85 GLY CA C 45.448 0.002 . 978 550 85 GLY N N 108.349 0.005 . 979 551 86 SER H H 7.715 0.001 . 980 551 86 SER HA H 4.286 0.000 . 981 551 86 SER HB2 H 3.849 0.000 . 982 551 86 SER HB3 H 3.849 0.000 . 983 551 86 SER C C 178.689 0.000 . 984 551 86 SER CA C 60.083 0.000 . 985 551 86 SER CB C 64.999 0.001 . 986 551 86 SER N N 121.158 0.002 . stop_ save_