data_25486 save_entry_information _Entry.Sf_category entry_information _Entry.NMR_STAR_version 3.0.9.13 _Entry.Entry_ID 25486 _Entry.PDB_ID 2MZF save_ save_delta_chem_shifts _Entity_delta_chem_shifts.Sf_category delta_chem_shifts _Entity_delta_chem_shifts.Sf_framecode delta_chem_shifts _Entity_delta_chem_shifts.Model_type single _Entity_delta_chem_shifts.Entry_ID 25486 _Entity_delta_chem_shifts.ID 1 loop_ _Delta_CS.Atom_chem_shift_ID _Delta_CS.Entity_delta_chem_shifts_ID _Delta_CS.Conformer_ID _Delta_CS.Assembly_atom_ID _Delta_CS.Entity_assembly_ID _Delta_CS.Entity_ID _Delta_CS.Comp_index_ID _Delta_CS.Seq_ID _Delta_CS.Comp_ID _Delta_CS.Atom_ID _Delta_CS.Atom_type _Delta_CS.Auth_seq_ID _Delta_CS.Original_CS_value _Delta_CS.Corrected_CS_value _Delta_CS.Sparta_CS_value _Delta_CS.Delta_CS_value _Delta_CS.Entry_ID 1 1 1 . 1 1 5 5 THR N N 5 121.275 121.275 117.271 4.004 25486 2 1 1 . 1 1 5 5 THR H H 5 9.086 9.086 8.547 0.539 25486 3 1 1 . 1 1 7 7 LEU N N 7 119.189 119.189 119.412 -0.223 25486 4 1 1 . 1 1 7 7 LEU H H 7 7.737 7.737 7.713 0.024 25486 5 1 1 . 1 1 9 9 HIS N N 9 117.475 117.475 117.038 0.437 25486 6 1 1 . 1 1 9 9 HIS H H 9 8.183 8.183 7.604 0.579 25486 7 1 1 . 1 1 10 10 ASP N N 10 119.603 119.603 123.687 -4.084 25486 8 1 1 . 1 1 10 10 ASP H H 10 8.412 8.412 8.842 -0.430 25486 9 1 1 . 1 1 12 12 SER N N 12 118.626 118.626 118.846 -0.220 25486 10 1 1 . 1 1 12 12 SER H H 12 8.878 8.878 8.447 0.431 25486 11 1 1 . 1 1 13 13 HIS N N 13 117.163 117.163 117.265 -0.102 25486 12 1 1 . 1 1 13 13 HIS H H 13 8.637 8.637 7.967 0.670 25486 13 1 1 . 1 1 14 14 ASP N N 14 117.460 117.460 116.437 1.023 25486 14 1 1 . 1 1 14 14 ASP H H 14 7.361 7.361 7.779 -0.418 25486 15 1 1 . 1 1 15 15 ARG N N 15 124.164 124.164 123.895 0.269 25486 16 1 1 . 1 1 15 15 ARG H H 15 9.046 9.046 8.708 0.338 25486 17 1 1 . 1 1 16 16 HIS N N 16 116.137 116.137 114.626 1.511 25486 18 1 1 . 1 1 16 16 HIS H H 16 8.584 8.584 8.004 0.580 25486 19 1 1 . 1 1 17 17 SER N N 17 112.589 112.589 115.976 -3.387 25486 20 1 1 . 1 1 17 17 SER H H 17 7.574 7.574 7.939 -0.365 25486 21 1 1 . 1 1 19 19 CYS N N 19 119.807 119.807 124.437 -4.630 25486 22 1 1 . 1 1 19 19 CYS H H 19 9.009 9.009 8.343 0.666 25486 23 1 1 . 1 1 21 21 GLY N N 21 110.508 110.508 109.041 1.467 25486 24 1 1 . 1 1 21 21 GLY H H 21 7.785 7.785 8.157 -0.372 25486 25 1 1 . 1 1 22 22 ASP N N 22 119.802 119.802 118.836 0.966 25486 26 1 1 . 1 1 22 22 ASP H H 22 8.494 8.494 8.369 0.125 25486 27 1 1 . 1 1 23 23 MET N N 23 115.406 115.406 117.402 -1.996 25486 28 1 1 . 1 1 23 23 MET H H 23 8.261 8.261 7.590 0.671 25486 29 1 1 . 1 1 24 24 PHE N N 24 115.472 115.472 118.782 -3.310 25486 30 1 1 . 1 1 24 24 PHE H H 24 7.299 7.299 7.605 -0.306 25486 31 1 1 . 1 1 25 25 LYS N N 25 121.000 121.000 120.948 0.052 25486 32 1 1 . 1 1 25 25 LYS H H 25 8.510 8.510 8.356 0.154 25486 33 1 1 . 1 1 27 27 VAL N N 27 115.590 115.590 117.751 -2.161 25486 34 1 1 . 1 1 27 27 VAL H H 27 9.150 9.150 8.807 0.343 25486 35 1 1 . 1 1 28 28 CYS N N 28 123.906 123.906 126.508 -2.602 25486 36 1 1 . 1 1 28 28 CYS H H 28 8.852 8.852 9.020 -0.168 25486 37 1 1 . 1 1 30 30 CYS N N 30 122.610 122.610 121.743 0.867 25486 38 1 1 . 1 1 30 30 CYS H H 30 8.580 8.580 8.827 -0.247 25486 39 1 1 . 1 1 31 31 PHE N N 31 121.139 121.139 120.631 0.508 25486 40 1 1 . 1 1 31 31 PHE H H 31 9.150 9.150 8.362 0.788 25486 41 1 1 . 1 1 32 32 TYR N N 32 119.937 119.937 118.637 1.300 25486 42 1 1 . 1 1 32 32 TYR H H 32 8.702 8.702 8.596 0.106 25486 43 1 1 . 1 1 34 34 GLU N N 34 119.274 119.274 118.846 0.428 25486 44 1 1 . 1 1 34 34 GLU H H 34 8.568 8.568 8.697 -0.129 25486 45 1 1 . 1 1 35 35 GLY N N 35 109.929 109.929 106.272 3.657 25486 46 1 1 . 1 1 35 35 GLY H H 35 8.320 8.320 8.227 0.093 25486 47 1 1 . 1 1 36 36 GLU N N 36 119.500 119.500 119.133 0.367 25486 48 1 1 . 1 1 36 36 GLU H H 36 8.214 8.214 8.770 -0.556 25486 49 1 1 . 1 1 37 37 ASP N N 37 117.588 117.588 115.528 2.060 25486 50 1 1 . 1 1 37 37 ASP H H 37 8.375 8.375 8.101 0.274 25486 51 1 1 . 1 1 38 38 LYS N N 38 119.463 119.463 120.029 -0.566 25486 52 1 1 . 1 1 38 38 LYS H H 38 8.029 8.029 7.747 0.282 25486 53 1 1 . 1 1 39 39 THR N N 39 114.995 114.995 113.060 1.935 25486 54 1 1 . 1 1 39 39 THR H H 39 7.991 7.991 7.958 0.033 25486 55 1 1 . 1 1 40 40 GLU N N 40 124.542 124.542 120.766 3.776 25486 56 1 1 . 1 1 40 40 GLU H H 40 8.428 8.428 8.396 0.032 25486 57 1 1 . 1 1 43 43 SER N N 43 117.719 117.719 118.996 -1.277 25486 58 1 1 . 1 1 43 43 SER H H 43 8.926 8.926 9.136 -0.210 25486 59 1 1 . 1 1 44 44 CYS N N 44 120.932 120.932 121.130 -0.198 25486 60 1 1 . 1 1 44 44 CYS H H 44 8.020 8.020 8.688 -0.668 25486 61 1 1 . 1 1 46 46 GLN N N 46 120.637 120.637 121.410 -0.773 25486 62 1 1 . 1 1 46 46 GLN H H 46 8.926 8.926 8.586 0.340 25486 63 1 1 . 1 1 49 49 SER N N 49 116.435 116.435 113.807 2.628 25486 64 1 1 . 1 1 49 49 SER H H 49 8.243 8.243 8.709 -0.466 25486 65 1 1 . 1 1 50 50 HIS N N 50 120.637 120.637 119.734 0.903 25486 66 1 1 . 1 1 50 50 HIS H H 50 8.551 8.551 8.185 0.366 25486 67 1 1 . 1 1 54 54 GLU N N 54 121.083 121.083 122.099 -1.016 25486 68 1 1 . 1 1 54 54 GLU H H 54 8.560 8.560 8.454 0.106 25486 69 1 1 . 1 1 55 55 LYS N N 55 120.503 120.503 120.959 -0.456 25486 70 1 1 . 1 1 55 55 LYS H H 55 8.245 8.245 7.882 0.363 25486 71 1 1 . 1 1 58 58 ASP N N 58 124.070 124.070 120.189 3.881 25486 72 1 1 . 1 1 58 58 ASP H H 58 8.451 8.451 7.871 0.580 25486 73 1 1 . 1 1 60 60 ALA N N 60 124.605 124.605 124.143 0.462 25486 74 1 1 . 1 1 60 60 ALA H H 60 8.219 8.219 8.412 -0.193 25486 75 1 1 . 1 1 61 61 LYS N N 61 120.318 120.318 124.862 -4.544 25486 76 1 1 . 1 1 61 61 LYS H H 61 8.224 8.224 8.591 -0.367 25486 77 1 1 . 1 1 62 62 THR N N 62 115.120 115.120 114.458 0.662 25486 78 1 1 . 1 1 62 62 THR H H 62 8.144 8.144 7.613 0.531 25486 79 1 1 . 1 1 63 63 THR N N 63 116.833 116.833 119.968 -3.135 25486 80 1 1 . 1 1 63 63 THR H H 63 8.117 8.117 8.292 -0.175 25486 81 1 2 . 1 1 5 5 THR N N 5 121.275 121.275 116.537 4.738 25486 82 1 2 . 1 1 5 5 THR H H 5 9.086 9.086 8.579 0.507 25486 83 1 2 . 1 1 7 7 LEU N N 7 119.189 119.189 119.425 -0.236 25486 84 1 2 . 1 1 7 7 LEU H H 7 7.737 7.737 7.869 -0.132 25486 85 1 2 . 1 1 9 9 HIS N N 9 117.475 117.475 117.229 0.246 25486 86 1 2 . 1 1 9 9 HIS H H 9 8.183 8.183 7.668 0.515 25486 87 1 2 . 1 1 10 10 ASP N N 10 119.603 119.603 124.064 -4.461 25486 88 1 2 . 1 1 10 10 ASP H H 10 8.412 8.412 8.842 -0.430 25486 89 1 2 . 1 1 12 12 SER N N 12 118.626 118.626 118.192 0.434 25486 90 1 2 . 1 1 12 12 SER H H 12 8.878 8.878 8.368 0.510 25486 91 1 2 . 1 1 13 13 HIS N N 13 117.163 117.163 116.969 0.194 25486 92 1 2 . 1 1 13 13 HIS H H 13 8.637 8.637 8.012 0.625 25486 93 1 2 . 1 1 14 14 ASP N N 14 117.460 117.460 117.121 0.339 25486 94 1 2 . 1 1 14 14 ASP H H 14 7.361 7.361 8.077 -0.716 25486 95 1 2 . 1 1 15 15 ARG N N 15 124.164 124.164 123.827 0.337 25486 96 1 2 . 1 1 15 15 ARG H H 15 9.046 9.046 8.725 0.321 25486 97 1 2 . 1 1 16 16 HIS N N 16 116.137 116.137 113.584 2.553 25486 98 1 2 . 1 1 16 16 HIS H H 16 8.584 8.584 8.219 0.365 25486 99 1 2 . 1 1 17 17 SER N N 17 112.589 112.589 115.977 -3.388 25486 100 1 2 . 1 1 17 17 SER H H 17 7.574 7.574 7.840 -0.266 25486 101 1 2 . 1 1 19 19 CYS N N 19 119.807 119.807 122.491 -2.684 25486 102 1 2 . 1 1 19 19 CYS H H 19 9.009 9.009 8.389 0.620 25486 103 1 2 . 1 1 21 21 GLY N N 21 110.508 110.508 108.228 2.280 25486 104 1 2 . 1 1 21 21 GLY H H 21 7.785 7.785 8.126 -0.341 25486 105 1 2 . 1 1 22 22 ASP N N 22 119.802 119.802 118.752 1.050 25486 106 1 2 . 1 1 22 22 ASP H H 22 8.494 8.494 8.392 0.102 25486 107 1 2 . 1 1 23 23 MET N N 23 115.406 115.406 117.496 -2.090 25486 108 1 2 . 1 1 23 23 MET H H 23 8.261 8.261 7.865 0.396 25486 109 1 2 . 1 1 24 24 PHE N N 24 115.472 115.472 117.454 -1.982 25486 110 1 2 . 1 1 24 24 PHE H H 24 7.299 7.299 7.701 -0.402 25486 111 1 2 . 1 1 25 25 LYS N N 25 121.000 121.000 120.369 0.631 25486 112 1 2 . 1 1 25 25 LYS H H 25 8.510 8.510 8.478 0.032 25486 113 1 2 . 1 1 27 27 VAL N N 27 115.590 115.590 114.645 0.945 25486 114 1 2 . 1 1 27 27 VAL H H 27 9.150 9.150 8.793 0.357 25486 115 1 2 . 1 1 28 28 CYS N N 28 123.906 123.906 127.374 -3.468 25486 116 1 2 . 1 1 28 28 CYS H H 28 8.852 8.852 9.448 -0.596 25486 117 1 2 . 1 1 30 30 CYS N N 30 122.610 122.610 120.131 2.479 25486 118 1 2 . 1 1 30 30 CYS H H 30 8.580 8.580 8.707 -0.127 25486 119 1 2 . 1 1 31 31 PHE N N 31 121.139 121.139 122.129 -0.990 25486 120 1 2 . 1 1 31 31 PHE H H 31 9.150 9.150 8.604 0.546 25486 121 1 2 . 1 1 32 32 TYR N N 32 119.937 119.937 117.417 2.520 25486 122 1 2 . 1 1 32 32 TYR H H 32 8.702 8.702 8.420 0.282 25486 123 1 2 . 1 1 34 34 GLU N N 34 119.274 119.274 116.224 3.050 25486 124 1 2 . 1 1 34 34 GLU H H 34 8.568 8.568 8.740 -0.172 25486 125 1 2 . 1 1 35 35 GLY N N 35 109.929 109.929 107.015 2.914 25486 126 1 2 . 1 1 35 35 GLY H H 35 8.320 8.320 8.206 0.114 25486 127 1 2 . 1 1 36 36 GLU N N 36 119.500 119.500 123.217 -3.717 25486 128 1 2 . 1 1 36 36 GLU H H 36 8.214 8.214 8.390 -0.176 25486 129 1 2 . 1 1 37 37 ASP N N 37 117.588 117.588 128.506 -10.918 25486 130 1 2 . 1 1 37 37 ASP H H 37 8.375 8.375 8.805 -0.430 25486 131 1 2 . 1 1 38 38 LYS N N 38 119.463 119.463 119.353 0.110 25486 132 1 2 . 1 1 38 38 LYS H H 38 8.029 8.029 8.071 -0.042 25486 133 1 2 . 1 1 39 39 THR N N 39 114.995 114.995 114.898 0.097 25486 134 1 2 . 1 1 39 39 THR H H 39 7.991 7.991 7.491 0.500 25486 135 1 2 . 1 1 40 40 GLU N N 40 124.542 124.542 126.047 -1.505 25486 136 1 2 . 1 1 40 40 GLU H H 40 8.428 8.428 8.403 0.025 25486 137 1 2 . 1 1 43 43 SER N N 43 117.719 117.719 118.771 -1.052 25486 138 1 2 . 1 1 43 43 SER H H 43 8.926 8.926 9.298 -0.372 25486 139 1 2 . 1 1 44 44 CYS N N 44 120.932 120.932 121.009 -0.077 25486 140 1 2 . 1 1 44 44 CYS H H 44 8.020 8.020 8.748 -0.728 25486 141 1 2 . 1 1 46 46 GLN N N 46 120.637 120.637 120.033 0.604 25486 142 1 2 . 1 1 46 46 GLN H H 46 8.926 8.926 8.523 0.403 25486 143 1 2 . 1 1 49 49 SER N N 49 116.435 116.435 119.511 -3.076 25486 144 1 2 . 1 1 49 49 SER H H 49 8.243 8.243 8.521 -0.278 25486 145 1 2 . 1 1 50 50 HIS N N 50 120.637 120.637 119.292 1.345 25486 146 1 2 . 1 1 50 50 HIS H H 50 8.551 8.551 7.995 0.556 25486 147 1 2 . 1 1 54 54 GLU N N 54 121.083 121.083 118.175 2.908 25486 148 1 2 . 1 1 54 54 GLU H H 54 8.560 8.560 8.725 -0.165 25486 149 1 2 . 1 1 55 55 LYS N N 55 120.503 120.503 119.576 0.927 25486 150 1 2 . 1 1 55 55 LYS H H 55 8.245 8.245 7.645 0.600 25486 151 1 2 . 1 1 58 58 ASP N N 58 124.070 124.070 128.227 -4.157 25486 152 1 2 . 1 1 58 58 ASP H H 58 8.451 8.451 8.590 -0.139 25486 153 1 2 . 1 1 60 60 ALA N N 60 124.605 124.605 125.492 -0.887 25486 154 1 2 . 1 1 60 60 ALA H H 60 8.219 8.219 7.730 0.489 25486 155 1 2 . 1 1 61 61 LYS N N 61 120.318 120.318 122.581 -2.263 25486 156 1 2 . 1 1 61 61 LYS H H 61 8.224 8.224 8.263 -0.039 25486 157 1 2 . 1 1 62 62 THR N N 62 115.120 115.120 119.949 -4.829 25486 158 1 2 . 1 1 62 62 THR H H 62 8.144 8.144 8.306 -0.162 25486 159 1 2 . 1 1 63 63 THR N N 63 116.833 116.833 118.820 -1.987 25486 160 1 2 . 1 1 63 63 THR H H 63 8.117 8.117 8.107 0.010 25486 161 1 3 . 1 1 5 5 THR N N 5 121.275 121.275 118.126 3.149 25486 162 1 3 . 1 1 5 5 THR H H 5 9.086 9.086 8.515 0.571 25486 163 1 3 . 1 1 7 7 LEU N N 7 119.189 119.189 119.550 -0.361 25486 164 1 3 . 1 1 7 7 LEU H H 7 7.737 7.737 7.789 -0.052 25486 165 1 3 . 1 1 9 9 HIS N N 9 117.475 117.475 117.165 0.310 25486 166 1 3 . 1 1 9 9 HIS H H 9 8.183 8.183 7.640 0.543 25486 167 1 3 . 1 1 10 10 ASP N N 10 119.603 119.603 121.843 -2.240 25486 168 1 3 . 1 1 10 10 ASP H H 10 8.412 8.412 8.680 -0.268 25486 169 1 3 . 1 1 12 12 SER N N 12 118.626 118.626 118.918 -0.292 25486 170 1 3 . 1 1 12 12 SER H H 12 8.878 8.878 8.395 0.483 25486 171 1 3 . 1 1 13 13 HIS N N 13 117.163 117.163 117.116 0.047 25486 172 1 3 . 1 1 13 13 HIS H H 13 8.637 8.637 8.491 0.146 25486 173 1 3 . 1 1 14 14 ASP N N 14 117.460 117.460 116.788 0.672 25486 174 1 3 . 1 1 14 14 ASP H H 14 7.361 7.361 7.822 -0.461 25486 175 1 3 . 1 1 15 15 ARG N N 15 124.164 124.164 123.831 0.333 25486 176 1 3 . 1 1 15 15 ARG H H 15 9.046 9.046 8.507 0.539 25486 177 1 3 . 1 1 16 16 HIS N N 16 116.137 116.137 110.689 5.448 25486 178 1 3 . 1 1 16 16 HIS H H 16 8.584 8.584 7.630 0.954 25486 179 1 3 . 1 1 17 17 SER N N 17 112.589 112.589 116.081 -3.492 25486 180 1 3 . 1 1 17 17 SER H H 17 7.574 7.574 7.485 0.089 25486 181 1 3 . 1 1 19 19 CYS N N 19 119.807 119.807 124.192 -4.385 25486 182 1 3 . 1 1 19 19 CYS H H 19 9.009 9.009 8.433 0.576 25486 183 1 3 . 1 1 21 21 GLY N N 21 110.508 110.508 108.653 1.855 25486 184 1 3 . 1 1 21 21 GLY H H 21 7.785 7.785 8.183 -0.398 25486 185 1 3 . 1 1 22 22 ASP N N 22 119.802 119.802 119.170 0.632 25486 186 1 3 . 1 1 22 22 ASP H H 22 8.494 8.494 8.452 0.042 25486 187 1 3 . 1 1 23 23 MET N N 23 115.406 115.406 118.030 -2.624 25486 188 1 3 . 1 1 23 23 MET H H 23 8.261 8.261 7.907 0.354 25486 189 1 3 . 1 1 24 24 PHE N N 24 115.472 115.472 118.550 -3.078 25486 190 1 3 . 1 1 24 24 PHE H H 24 7.299 7.299 7.696 -0.397 25486 191 1 3 . 1 1 25 25 LYS N N 25 121.000 121.000 120.533 0.467 25486 192 1 3 . 1 1 25 25 LYS H H 25 8.510 8.510 8.507 0.003 25486 193 1 3 . 1 1 27 27 VAL N N 27 115.590 115.590 116.362 -0.772 25486 194 1 3 . 1 1 27 27 VAL H H 27 9.150 9.150 9.124 0.026 25486 195 1 3 . 1 1 28 28 CYS N N 28 123.906 123.906 127.010 -3.104 25486 196 1 3 . 1 1 28 28 CYS H H 28 8.852 8.852 9.039 -0.187 25486 197 1 3 . 1 1 30 30 CYS N N 30 122.610 122.610 120.603 2.007 25486 198 1 3 . 1 1 30 30 CYS H H 30 8.580 8.580 8.732 -0.152 25486 199 1 3 . 1 1 31 31 PHE N N 31 121.139 121.139 121.884 -0.745 25486 200 1 3 . 1 1 31 31 PHE H H 31 9.150 9.150 8.735 0.415 25486 201 1 3 . 1 1 32 32 TYR N N 32 119.937 119.937 116.963 2.974 25486 202 1 3 . 1 1 32 32 TYR H H 32 8.702 8.702 8.488 0.214 25486 203 1 3 . 1 1 34 34 GLU N N 34 119.274 119.274 117.015 2.259 25486 204 1 3 . 1 1 34 34 GLU H H 34 8.568 8.568 8.563 0.005 25486 205 1 3 . 1 1 35 35 GLY N N 35 109.929 109.929 106.223 3.706 25486 206 1 3 . 1 1 35 35 GLY H H 35 8.320 8.320 8.476 -0.156 25486 207 1 3 . 1 1 36 36 GLU N N 36 119.500 119.500 122.564 -3.064 25486 208 1 3 . 1 1 36 36 GLU H H 36 8.214 8.214 8.149 0.065 25486 209 1 3 . 1 1 37 37 ASP N N 37 117.588 117.588 123.228 -5.640 25486 210 1 3 . 1 1 37 37 ASP H H 37 8.375 8.375 8.800 -0.425 25486 211 1 3 . 1 1 38 38 LYS N N 38 119.463 119.463 119.821 -0.358 25486 212 1 3 . 1 1 38 38 LYS H H 38 8.029 8.029 7.876 0.153 25486 213 1 3 . 1 1 39 39 THR N N 39 114.995 114.995 116.081 -1.086 25486 214 1 3 . 1 1 39 39 THR H H 39 7.991 7.991 7.579 0.412 25486 215 1 3 . 1 1 40 40 GLU N N 40 124.542 124.542 124.815 -0.273 25486 216 1 3 . 1 1 40 40 GLU H H 40 8.428 8.428 8.410 0.018 25486 217 1 3 . 1 1 43 43 SER N N 43 117.719 117.719 119.494 -1.775 25486 218 1 3 . 1 1 43 43 SER H H 43 8.926 8.926 9.197 -0.271 25486 219 1 3 . 1 1 44 44 CYS N N 44 120.932 120.932 120.810 0.122 25486 220 1 3 . 1 1 44 44 CYS H H 44 8.020 8.020 8.636 -0.616 25486 221 1 3 . 1 1 46 46 GLN N N 46 120.637 120.637 120.120 0.517 25486 222 1 3 . 1 1 46 46 GLN H H 46 8.926 8.926 8.620 0.306 25486 223 1 3 . 1 1 49 49 SER N N 49 116.435 116.435 118.079 -1.644 25486 224 1 3 . 1 1 49 49 SER H H 49 8.243 8.243 8.231 0.012 25486 225 1 3 . 1 1 50 50 HIS N N 50 120.637 120.637 119.646 0.991 25486 226 1 3 . 1 1 50 50 HIS H H 50 8.551 8.551 8.527 0.024 25486 227 1 3 . 1 1 54 54 GLU N N 54 121.083 121.083 119.241 1.842 25486 228 1 3 . 1 1 54 54 GLU H H 54 8.560 8.560 8.527 0.033 25486 229 1 3 . 1 1 55 55 LYS N N 55 120.503 120.503 114.430 6.073 25486 230 1 3 . 1 1 55 55 LYS H H 55 8.245 8.245 8.261 -0.016 25486 231 1 3 . 1 1 58 58 ASP N N 58 124.070 124.070 124.507 -0.437 25486 232 1 3 . 1 1 58 58 ASP H H 58 8.451 8.451 8.510 -0.059 25486 233 1 3 . 1 1 60 60 ALA N N 60 124.605 124.605 124.471 0.134 25486 234 1 3 . 1 1 60 60 ALA H H 60 8.219 8.219 8.367 -0.148 25486 235 1 3 . 1 1 61 61 LYS N N 61 120.318 120.318 120.138 0.180 25486 236 1 3 . 1 1 61 61 LYS H H 61 8.224 8.224 8.391 -0.167 25486 237 1 3 . 1 1 62 62 THR N N 62 115.120 115.120 113.105 2.015 25486 238 1 3 . 1 1 62 62 THR H H 62 8.144 8.144 8.197 -0.053 25486 239 1 3 . 1 1 63 63 THR N N 63 116.833 116.833 117.401 -0.568 25486 240 1 3 . 1 1 63 63 THR H H 63 8.117 8.117 8.516 -0.399 25486 241 1 4 . 1 1 5 5 THR N N 5 121.275 121.275 117.480 3.795 25486 242 1 4 . 1 1 5 5 THR H H 5 9.086 9.086 8.440 0.646 25486 243 1 4 . 1 1 7 7 LEU N N 7 119.189 119.189 118.653 0.536 25486 244 1 4 . 1 1 7 7 LEU H H 7 7.737 7.737 7.654 0.083 25486 245 1 4 . 1 1 9 9 HIS N N 9 117.475 117.475 116.786 0.689 25486 246 1 4 . 1 1 9 9 HIS H H 9 8.183 8.183 7.732 0.451 25486 247 1 4 . 1 1 10 10 ASP N N 10 119.603 119.603 123.602 -3.999 25486 248 1 4 . 1 1 10 10 ASP H H 10 8.412 8.412 8.785 -0.373 25486 249 1 4 . 1 1 12 12 SER N N 12 118.626 118.626 119.274 -0.648 25486 250 1 4 . 1 1 12 12 SER H H 12 8.878 8.878 8.354 0.524 25486 251 1 4 . 1 1 13 13 HIS N N 13 117.163 117.163 117.216 -0.053 25486 252 1 4 . 1 1 13 13 HIS H H 13 8.637 8.637 8.228 0.409 25486 253 1 4 . 1 1 14 14 ASP N N 14 117.460 117.460 116.085 1.375 25486 254 1 4 . 1 1 14 14 ASP H H 14 7.361 7.361 7.707 -0.346 25486 255 1 4 . 1 1 15 15 ARG N N 15 124.164 124.164 125.122 -0.958 25486 256 1 4 . 1 1 15 15 ARG H H 15 9.046 9.046 8.796 0.250 25486 257 1 4 . 1 1 16 16 HIS N N 16 116.137 116.137 114.828 1.309 25486 258 1 4 . 1 1 16 16 HIS H H 16 8.584 8.584 8.614 -0.030 25486 259 1 4 . 1 1 17 17 SER N N 17 112.589 112.589 114.979 -2.390 25486 260 1 4 . 1 1 17 17 SER H H 17 7.574 7.574 7.732 -0.158 25486 261 1 4 . 1 1 19 19 CYS N N 19 119.807 119.807 122.395 -2.588 25486 262 1 4 . 1 1 19 19 CYS H H 19 9.009 9.009 8.262 0.747 25486 263 1 4 . 1 1 21 21 GLY N N 21 110.508 110.508 109.604 0.904 25486 264 1 4 . 1 1 21 21 GLY H H 21 7.785 7.785 8.107 -0.322 25486 265 1 4 . 1 1 22 22 ASP N N 22 119.802 119.802 118.888 0.914 25486 266 1 4 . 1 1 22 22 ASP H H 22 8.494 8.494 8.393 0.101 25486 267 1 4 . 1 1 23 23 MET N N 23 115.406 115.406 117.420 -2.014 25486 268 1 4 . 1 1 23 23 MET H H 23 8.261 8.261 7.665 0.596 25486 269 1 4 . 1 1 24 24 PHE N N 24 115.472 115.472 116.657 -1.185 25486 270 1 4 . 1 1 24 24 PHE H H 24 7.299 7.299 7.712 -0.413 25486 271 1 4 . 1 1 25 25 LYS N N 25 121.000 121.000 121.319 -0.319 25486 272 1 4 . 1 1 25 25 LYS H H 25 8.510 8.510 8.260 0.250 25486 273 1 4 . 1 1 27 27 VAL N N 27 115.590 115.590 116.285 -0.695 25486 274 1 4 . 1 1 27 27 VAL H H 27 9.150 9.150 9.088 0.062 25486 275 1 4 . 1 1 28 28 CYS N N 28 123.906 123.906 125.152 -1.246 25486 276 1 4 . 1 1 28 28 CYS H H 28 8.852 8.852 8.984 -0.132 25486 277 1 4 . 1 1 30 30 CYS N N 30 122.610 122.610 123.191 -0.581 25486 278 1 4 . 1 1 30 30 CYS H H 30 8.580 8.580 8.909 -0.329 25486 279 1 4 . 1 1 31 31 PHE N N 31 121.139 121.139 121.117 0.022 25486 280 1 4 . 1 1 31 31 PHE H H 31 9.150 9.150 8.338 0.812 25486 281 1 4 . 1 1 32 32 TYR N N 32 119.937 119.937 118.381 1.556 25486 282 1 4 . 1 1 32 32 TYR H H 32 8.702 8.702 8.648 0.054 25486 283 1 4 . 1 1 34 34 GLU N N 34 119.274 119.274 118.428 0.846 25486 284 1 4 . 1 1 34 34 GLU H H 34 8.568 8.568 8.711 -0.143 25486 285 1 4 . 1 1 35 35 GLY N N 35 109.929 109.929 106.759 3.170 25486 286 1 4 . 1 1 35 35 GLY H H 35 8.320 8.320 8.191 0.129 25486 287 1 4 . 1 1 36 36 GLU N N 36 119.500 119.500 124.228 -4.728 25486 288 1 4 . 1 1 36 36 GLU H H 36 8.214 8.214 7.895 0.319 25486 289 1 4 . 1 1 37 37 ASP N N 37 117.588 117.588 119.155 -1.567 25486 290 1 4 . 1 1 37 37 ASP H H 37 8.375 8.375 8.604 -0.229 25486 291 1 4 . 1 1 38 38 LYS N N 38 119.463 119.463 119.471 -0.008 25486 292 1 4 . 1 1 38 38 LYS H H 38 8.029 8.029 7.552 0.477 25486 293 1 4 . 1 1 39 39 THR N N 39 114.995 114.995 114.482 0.513 25486 294 1 4 . 1 1 39 39 THR H H 39 7.991 7.991 8.065 -0.074 25486 295 1 4 . 1 1 40 40 GLU N N 40 124.542 124.542 121.093 3.449 25486 296 1 4 . 1 1 40 40 GLU H H 40 8.428 8.428 8.436 -0.008 25486 297 1 4 . 1 1 43 43 SER N N 43 117.719 117.719 119.040 -1.321 25486 298 1 4 . 1 1 43 43 SER H H 43 8.926 8.926 9.118 -0.192 25486 299 1 4 . 1 1 44 44 CYS N N 44 120.932 120.932 121.076 -0.144 25486 300 1 4 . 1 1 44 44 CYS H H 44 8.020 8.020 8.709 -0.689 25486 301 1 4 . 1 1 46 46 GLN N N 46 120.637 120.637 120.345 0.292 25486 302 1 4 . 1 1 46 46 GLN H H 46 8.926 8.926 8.625 0.301 25486 303 1 4 . 1 1 49 49 SER N N 49 116.435 116.435 116.158 0.277 25486 304 1 4 . 1 1 49 49 SER H H 49 8.243 8.243 8.808 -0.565 25486 305 1 4 . 1 1 50 50 HIS N N 50 120.637 120.637 118.080 2.557 25486 306 1 4 . 1 1 50 50 HIS H H 50 8.551 8.551 7.681 0.870 25486 307 1 4 . 1 1 54 54 GLU N N 54 121.083 121.083 120.506 0.577 25486 308 1 4 . 1 1 54 54 GLU H H 54 8.560 8.560 8.798 -0.238 25486 309 1 4 . 1 1 55 55 LYS N N 55 120.503 120.503 119.526 0.977 25486 310 1 4 . 1 1 55 55 LYS H H 55 8.245 8.245 7.750 0.495 25486 311 1 4 . 1 1 58 58 ASP N N 58 124.070 124.070 127.977 -3.907 25486 312 1 4 . 1 1 58 58 ASP H H 58 8.451 8.451 8.485 -0.034 25486 313 1 4 . 1 1 60 60 ALA N N 60 124.605 124.605 125.660 -1.055 25486 314 1 4 . 1 1 60 60 ALA H H 60 8.219 8.219 8.432 -0.213 25486 315 1 4 . 1 1 61 61 LYS N N 61 120.318 120.318 122.832 -2.514 25486 316 1 4 . 1 1 61 61 LYS H H 61 8.224 8.224 8.185 0.039 25486 317 1 4 . 1 1 62 62 THR N N 62 115.120 115.120 121.122 -6.002 25486 318 1 4 . 1 1 62 62 THR H H 62 8.144 8.144 8.371 -0.227 25486 319 1 4 . 1 1 63 63 THR N N 63 116.833 116.833 120.007 -3.174 25486 320 1 4 . 1 1 63 63 THR H H 63 8.117 8.117 8.310 -0.193 25486 321 1 5 . 1 1 5 5 THR N N 5 121.275 121.275 117.000 4.275 25486 322 1 5 . 1 1 5 5 THR H H 5 9.086 9.086 8.539 0.547 25486 323 1 5 . 1 1 7 7 LEU N N 7 119.189 119.189 118.849 0.340 25486 324 1 5 . 1 1 7 7 LEU H H 7 7.737 7.737 7.855 -0.118 25486 325 1 5 . 1 1 9 9 HIS N N 9 117.475 117.475 116.970 0.505 25486 326 1 5 . 1 1 9 9 HIS H H 9 8.183 8.183 7.673 0.510 25486 327 1 5 . 1 1 10 10 ASP N N 10 119.603 119.603 123.548 -3.945 25486 328 1 5 . 1 1 10 10 ASP H H 10 8.412 8.412 8.746 -0.334 25486 329 1 5 . 1 1 12 12 SER N N 12 118.626 118.626 118.566 0.060 25486 330 1 5 . 1 1 12 12 SER H H 12 8.878 8.878 7.661 1.217 25486 331 1 5 . 1 1 13 13 HIS N N 13 117.163 117.163 116.387 0.776 25486 332 1 5 . 1 1 13 13 HIS H H 13 8.637 8.637 7.760 0.877 25486 333 1 5 . 1 1 14 14 ASP N N 14 117.460 117.460 117.791 -0.331 25486 334 1 5 . 1 1 14 14 ASP H H 14 7.361 7.361 8.012 -0.651 25486 335 1 5 . 1 1 15 15 ARG N N 15 124.164 124.164 123.384 0.780 25486 336 1 5 . 1 1 15 15 ARG H H 15 9.046 9.046 8.558 0.488 25486 337 1 5 . 1 1 16 16 HIS N N 16 116.137 116.137 115.136 1.001 25486 338 1 5 . 1 1 16 16 HIS H H 16 8.584 8.584 8.235 0.349 25486 339 1 5 . 1 1 17 17 SER N N 17 112.589 112.589 116.400 -3.811 25486 340 1 5 . 1 1 17 17 SER H H 17 7.574 7.574 7.924 -0.350 25486 341 1 5 . 1 1 19 19 CYS N N 19 119.807 119.807 122.229 -2.422 25486 342 1 5 . 1 1 19 19 CYS H H 19 9.009 9.009 8.436 0.573 25486 343 1 5 . 1 1 21 21 GLY N N 21 110.508 110.508 106.835 3.673 25486 344 1 5 . 1 1 21 21 GLY H H 21 7.785 7.785 8.253 -0.468 25486 345 1 5 . 1 1 22 22 ASP N N 22 119.802 119.802 119.085 0.717 25486 346 1 5 . 1 1 22 22 ASP H H 22 8.494 8.494 8.458 0.036 25486 347 1 5 . 1 1 23 23 MET N N 23 115.406 115.406 118.251 -2.845 25486 348 1 5 . 1 1 23 23 MET H H 23 8.261 8.261 7.898 0.363 25486 349 1 5 . 1 1 24 24 PHE N N 24 115.472 115.472 116.737 -1.265 25486 350 1 5 . 1 1 24 24 PHE H H 24 7.299 7.299 7.631 -0.332 25486 351 1 5 . 1 1 25 25 LYS N N 25 121.000 121.000 120.201 0.799 25486 352 1 5 . 1 1 25 25 LYS H H 25 8.510 8.510 8.238 0.272 25486 353 1 5 . 1 1 27 27 VAL N N 27 115.590 115.590 115.289 0.301 25486 354 1 5 . 1 1 27 27 VAL H H 27 9.150 9.150 8.798 0.352 25486 355 1 5 . 1 1 28 28 CYS N N 28 123.906 123.906 124.408 -0.502 25486 356 1 5 . 1 1 28 28 CYS H H 28 8.852 8.852 8.882 -0.030 25486 357 1 5 . 1 1 30 30 CYS N N 30 122.610 122.610 123.636 -1.026 25486 358 1 5 . 1 1 30 30 CYS H H 30 8.580 8.580 8.931 -0.351 25486 359 1 5 . 1 1 31 31 PHE N N 31 121.139 121.139 121.210 -0.071 25486 360 1 5 . 1 1 31 31 PHE H H 31 9.150 9.150 8.198 0.952 25486 361 1 5 . 1 1 32 32 TYR N N 32 119.937 119.937 117.796 2.141 25486 362 1 5 . 1 1 32 32 TYR H H 32 8.702 8.702 8.610 0.092 25486 363 1 5 . 1 1 34 34 GLU N N 34 119.274 119.274 118.855 0.419 25486 364 1 5 . 1 1 34 34 GLU H H 34 8.568 8.568 8.676 -0.108 25486 365 1 5 . 1 1 35 35 GLY N N 35 109.929 109.929 107.515 2.414 25486 366 1 5 . 1 1 35 35 GLY H H 35 8.320 8.320 8.088 0.232 25486 367 1 5 . 1 1 36 36 GLU N N 36 119.500 119.500 122.472 -2.972 25486 368 1 5 . 1 1 36 36 GLU H H 36 8.214 8.214 8.494 -0.280 25486 369 1 5 . 1 1 37 37 ASP N N 37 117.588 117.588 124.044 -6.456 25486 370 1 5 . 1 1 37 37 ASP H H 37 8.375 8.375 8.576 -0.201 25486 371 1 5 . 1 1 38 38 LYS N N 38 119.463 119.463 119.247 0.216 25486 372 1 5 . 1 1 38 38 LYS H H 38 8.029 8.029 8.392 -0.363 25486 373 1 5 . 1 1 39 39 THR N N 39 114.995 114.995 115.929 -0.934 25486 374 1 5 . 1 1 39 39 THR H H 39 7.991 7.991 7.748 0.243 25486 375 1 5 . 1 1 40 40 GLU N N 40 124.542 124.542 121.066 3.476 25486 376 1 5 . 1 1 40 40 GLU H H 40 8.428 8.428 8.450 -0.022 25486 377 1 5 . 1 1 43 43 SER N N 43 117.719 117.719 119.066 -1.347 25486 378 1 5 . 1 1 43 43 SER H H 43 8.926 8.926 8.927 -0.001 25486 379 1 5 . 1 1 44 44 CYS N N 44 120.932 120.932 121.323 -0.391 25486 380 1 5 . 1 1 44 44 CYS H H 44 8.020 8.020 8.691 -0.671 25486 381 1 5 . 1 1 46 46 GLN N N 46 120.637 120.637 121.355 -0.718 25486 382 1 5 . 1 1 46 46 GLN H H 46 8.926 8.926 8.552 0.374 25486 383 1 5 . 1 1 49 49 SER N N 49 116.435 116.435 113.629 2.806 25486 384 1 5 . 1 1 49 49 SER H H 49 8.243 8.243 7.887 0.356 25486 385 1 5 . 1 1 50 50 HIS N N 50 120.637 120.637 118.041 2.596 25486 386 1 5 . 1 1 50 50 HIS H H 50 8.551 8.551 7.770 0.781 25486 387 1 5 . 1 1 54 54 GLU N N 54 121.083 121.083 119.063 2.020 25486 388 1 5 . 1 1 54 54 GLU H H 54 8.560 8.560 8.477 0.083 25486 389 1 5 . 1 1 55 55 LYS N N 55 120.503 120.503 120.361 0.142 25486 390 1 5 . 1 1 55 55 LYS H H 55 8.245 8.245 8.089 0.156 25486 391 1 5 . 1 1 58 58 ASP N N 58 124.070 124.070 121.745 2.325 25486 392 1 5 . 1 1 58 58 ASP H H 58 8.451 8.451 8.261 0.190 25486 393 1 5 . 1 1 60 60 ALA N N 60 124.605 124.605 128.266 -3.661 25486 394 1 5 . 1 1 60 60 ALA H H 60 8.219 8.219 8.205 0.014 25486 395 1 5 . 1 1 61 61 LYS N N 61 120.318 120.318 119.685 0.633 25486 396 1 5 . 1 1 61 61 LYS H H 61 8.224 8.224 8.219 0.005 25486 397 1 5 . 1 1 62 62 THR N N 62 115.120 115.120 114.645 0.475 25486 398 1 5 . 1 1 62 62 THR H H 62 8.144 8.144 8.231 -0.087 25486 399 1 5 . 1 1 63 63 THR N N 63 116.833 116.833 114.492 2.341 25486 400 1 5 . 1 1 63 63 THR H H 63 8.117 8.117 8.443 -0.326 25486 401 1 6 . 1 1 5 5 THR N N 5 121.275 121.275 117.602 3.673 25486 402 1 6 . 1 1 5 5 THR H H 5 9.086 9.086 8.543 0.543 25486 403 1 6 . 1 1 7 7 LEU N N 7 119.189 119.189 118.798 0.391 25486 404 1 6 . 1 1 7 7 LEU H H 7 7.737 7.737 7.747 -0.010 25486 405 1 6 . 1 1 9 9 HIS N N 9 117.475 117.475 117.015 0.460 25486 406 1 6 . 1 1 9 9 HIS H H 9 8.183 8.183 7.640 0.543 25486 407 1 6 . 1 1 10 10 ASP N N 10 119.603 119.603 122.205 -2.602 25486 408 1 6 . 1 1 10 10 ASP H H 10 8.412 8.412 8.667 -0.255 25486 409 1 6 . 1 1 12 12 SER N N 12 118.626 118.626 118.510 0.116 25486 410 1 6 . 1 1 12 12 SER H H 12 8.878 8.878 8.115 0.763 25486 411 1 6 . 1 1 13 13 HIS N N 13 117.163 117.163 117.254 -0.091 25486 412 1 6 . 1 1 13 13 HIS H H 13 8.637 8.637 7.921 0.716 25486 413 1 6 . 1 1 14 14 ASP N N 14 117.460 117.460 117.836 -0.376 25486 414 1 6 . 1 1 14 14 ASP H H 14 7.361 7.361 7.735 -0.374 25486 415 1 6 . 1 1 15 15 ARG N N 15 124.164 124.164 123.374 0.790 25486 416 1 6 . 1 1 15 15 ARG H H 15 9.046 9.046 8.698 0.348 25486 417 1 6 . 1 1 16 16 HIS N N 16 116.137 116.137 113.709 2.428 25486 418 1 6 . 1 1 16 16 HIS H H 16 8.584 8.584 8.404 0.180 25486 419 1 6 . 1 1 17 17 SER N N 17 112.589 112.589 116.172 -3.583 25486 420 1 6 . 1 1 17 17 SER H H 17 7.574 7.574 7.841 -0.267 25486 421 1 6 . 1 1 19 19 CYS N N 19 119.807 119.807 123.760 -3.953 25486 422 1 6 . 1 1 19 19 CYS H H 19 9.009 9.009 8.463 0.546 25486 423 1 6 . 1 1 21 21 GLY N N 21 110.508 110.508 108.905 1.603 25486 424 1 6 . 1 1 21 21 GLY H H 21 7.785 7.785 8.005 -0.220 25486 425 1 6 . 1 1 22 22 ASP N N 22 119.802 119.802 118.874 0.928 25486 426 1 6 . 1 1 22 22 ASP H H 22 8.494 8.494 8.030 0.464 25486 427 1 6 . 1 1 23 23 MET N N 23 115.406 115.406 118.046 -2.640 25486 428 1 6 . 1 1 23 23 MET H H 23 8.261 8.261 7.814 0.447 25486 429 1 6 . 1 1 24 24 PHE N N 24 115.472 115.472 118.404 -2.932 25486 430 1 6 . 1 1 24 24 PHE H H 24 7.299 7.299 7.547 -0.248 25486 431 1 6 . 1 1 25 25 LYS N N 25 121.000 121.000 121.338 -0.338 25486 432 1 6 . 1 1 25 25 LYS H H 25 8.510 8.510 8.366 0.144 25486 433 1 6 . 1 1 27 27 VAL N N 27 115.590 115.590 116.673 -1.083 25486 434 1 6 . 1 1 27 27 VAL H H 27 9.150 9.150 8.866 0.284 25486 435 1 6 . 1 1 28 28 CYS N N 28 123.906 123.906 126.005 -2.099 25486 436 1 6 . 1 1 28 28 CYS H H 28 8.852 8.852 9.027 -0.175 25486 437 1 6 . 1 1 30 30 CYS N N 30 122.610 122.610 124.157 -1.547 25486 438 1 6 . 1 1 30 30 CYS H H 30 8.580 8.580 8.886 -0.306 25486 439 1 6 . 1 1 31 31 PHE N N 31 121.139 121.139 123.640 -2.501 25486 440 1 6 . 1 1 31 31 PHE H H 31 9.150 9.150 8.779 0.371 25486 441 1 6 . 1 1 32 32 TYR N N 32 119.937 119.937 118.212 1.725 25486 442 1 6 . 1 1 32 32 TYR H H 32 8.702 8.702 8.647 0.055 25486 443 1 6 . 1 1 34 34 GLU N N 34 119.274 119.274 117.240 2.034 25486 444 1 6 . 1 1 34 34 GLU H H 34 8.568 8.568 8.771 -0.203 25486 445 1 6 . 1 1 35 35 GLY N N 35 109.929 109.929 106.264 3.665 25486 446 1 6 . 1 1 35 35 GLY H H 35 8.320 8.320 7.793 0.527 25486 447 1 6 . 1 1 36 36 GLU N N 36 119.500 119.500 125.014 -5.514 25486 448 1 6 . 1 1 36 36 GLU H H 36 8.214 8.214 8.674 -0.460 25486 449 1 6 . 1 1 37 37 ASP N N 37 117.588 117.588 124.718 -7.130 25486 450 1 6 . 1 1 37 37 ASP H H 37 8.375 8.375 8.493 -0.118 25486 451 1 6 . 1 1 38 38 LYS N N 38 119.463 119.463 120.453 -0.990 25486 452 1 6 . 1 1 38 38 LYS H H 38 8.029 8.029 8.685 -0.656 25486 453 1 6 . 1 1 39 39 THR N N 39 114.995 114.995 112.584 2.411 25486 454 1 6 . 1 1 39 39 THR H H 39 7.991 7.991 7.704 0.287 25486 455 1 6 . 1 1 40 40 GLU N N 40 124.542 124.542 121.609 2.933 25486 456 1 6 . 1 1 40 40 GLU H H 40 8.428 8.428 8.398 0.030 25486 457 1 6 . 1 1 43 43 SER N N 43 117.719 117.719 119.620 -1.901 25486 458 1 6 . 1 1 43 43 SER H H 43 8.926 8.926 9.133 -0.207 25486 459 1 6 . 1 1 44 44 CYS N N 44 120.932 120.932 121.279 -0.347 25486 460 1 6 . 1 1 44 44 CYS H H 44 8.020 8.020 8.670 -0.650 25486 461 1 6 . 1 1 46 46 GLN N N 46 120.637 120.637 120.285 0.352 25486 462 1 6 . 1 1 46 46 GLN H H 46 8.926 8.926 8.596 0.330 25486 463 1 6 . 1 1 49 49 SER N N 49 116.435 116.435 117.418 -0.983 25486 464 1 6 . 1 1 49 49 SER H H 49 8.243 8.243 8.351 -0.108 25486 465 1 6 . 1 1 50 50 HIS N N 50 120.637 120.637 119.146 1.491 25486 466 1 6 . 1 1 50 50 HIS H H 50 8.551 8.551 8.520 0.031 25486 467 1 6 . 1 1 54 54 GLU N N 54 121.083 121.083 119.771 1.312 25486 468 1 6 . 1 1 54 54 GLU H H 54 8.560 8.560 8.515 0.045 25486 469 1 6 . 1 1 55 55 LYS N N 55 120.503 120.503 122.556 -2.053 25486 470 1 6 . 1 1 55 55 LYS H H 55 8.245 8.245 8.368 -0.123 25486 471 1 6 . 1 1 58 58 ASP N N 58 124.070 124.070 120.126 3.944 25486 472 1 6 . 1 1 58 58 ASP H H 58 8.451 8.451 7.952 0.499 25486 473 1 6 . 1 1 60 60 ALA N N 60 124.605 124.605 124.118 0.487 25486 474 1 6 . 1 1 60 60 ALA H H 60 8.219 8.219 7.985 0.234 25486 475 1 6 . 1 1 61 61 LYS N N 61 120.318 120.318 119.023 1.295 25486 476 1 6 . 1 1 61 61 LYS H H 61 8.224 8.224 8.370 -0.146 25486 477 1 6 . 1 1 62 62 THR N N 62 115.120 115.120 115.209 -0.089 25486 478 1 6 . 1 1 62 62 THR H H 62 8.144 8.144 8.276 -0.132 25486 479 1 6 . 1 1 63 63 THR N N 63 116.833 116.833 117.737 -0.904 25486 480 1 6 . 1 1 63 63 THR H H 63 8.117 8.117 7.938 0.179 25486 481 1 7 . 1 1 5 5 THR N N 5 121.275 121.275 117.383 3.892 25486 482 1 7 . 1 1 5 5 THR H H 5 9.086 9.086 8.477 0.609 25486 483 1 7 . 1 1 7 7 LEU N N 7 119.189 119.189 119.502 -0.313 25486 484 1 7 . 1 1 7 7 LEU H H 7 7.737 7.737 7.867 -0.130 25486 485 1 7 . 1 1 9 9 HIS N N 9 117.475 117.475 117.146 0.329 25486 486 1 7 . 1 1 9 9 HIS H H 9 8.183 8.183 7.588 0.595 25486 487 1 7 . 1 1 10 10 ASP N N 10 119.603 119.603 123.438 -3.835 25486 488 1 7 . 1 1 10 10 ASP H H 10 8.412 8.412 8.741 -0.329 25486 489 1 7 . 1 1 12 12 SER N N 12 118.626 118.626 118.424 0.202 25486 490 1 7 . 1 1 12 12 SER H H 12 8.878 8.878 8.353 0.525 25486 491 1 7 . 1 1 13 13 HIS N N 13 117.163 117.163 117.183 -0.020 25486 492 1 7 . 1 1 13 13 HIS H H 13 8.637 8.637 7.934 0.703 25486 493 1 7 . 1 1 14 14 ASP N N 14 117.460 117.460 116.500 0.960 25486 494 1 7 . 1 1 14 14 ASP H H 14 7.361 7.361 7.585 -0.224 25486 495 1 7 . 1 1 15 15 ARG N N 15 124.164 124.164 122.950 1.214 25486 496 1 7 . 1 1 15 15 ARG H H 15 9.046 9.046 8.598 0.448 25486 497 1 7 . 1 1 16 16 HIS N N 16 116.137 116.137 109.175 6.962 25486 498 1 7 . 1 1 16 16 HIS H H 16 8.584 8.584 7.655 0.929 25486 499 1 7 . 1 1 17 17 SER N N 17 112.589 112.589 115.945 -3.356 25486 500 1 7 . 1 1 17 17 SER H H 17 7.574 7.574 7.498 0.076 25486 501 1 7 . 1 1 19 19 CYS N N 19 119.807 119.807 123.950 -4.143 25486 502 1 7 . 1 1 19 19 CYS H H 19 9.009 9.009 8.367 0.642 25486 503 1 7 . 1 1 21 21 GLY N N 21 110.508 110.508 111.691 -1.183 25486 504 1 7 . 1 1 21 21 GLY H H 21 7.785 7.785 8.139 -0.354 25486 505 1 7 . 1 1 22 22 ASP N N 22 119.802 119.802 117.932 1.870 25486 506 1 7 . 1 1 22 22 ASP H H 22 8.494 8.494 8.294 0.200 25486 507 1 7 . 1 1 23 23 MET N N 23 115.406 115.406 118.139 -2.733 25486 508 1 7 . 1 1 23 23 MET H H 23 8.261 8.261 7.905 0.356 25486 509 1 7 . 1 1 24 24 PHE N N 24 115.472 115.472 119.995 -4.523 25486 510 1 7 . 1 1 24 24 PHE H H 24 7.299 7.299 7.858 -0.559 25486 511 1 7 . 1 1 25 25 LYS N N 25 121.000 121.000 121.588 -0.588 25486 512 1 7 . 1 1 25 25 LYS H H 25 8.510 8.510 7.351 1.159 25486 513 1 7 . 1 1 27 27 VAL N N 27 115.590 115.590 115.965 -0.375 25486 514 1 7 . 1 1 27 27 VAL H H 27 9.150 9.150 8.828 0.322 25486 515 1 7 . 1 1 28 28 CYS N N 28 123.906 123.906 126.488 -2.582 25486 516 1 7 . 1 1 28 28 CYS H H 28 8.852 8.852 9.028 -0.176 25486 517 1 7 . 1 1 30 30 CYS N N 30 122.610 122.610 121.144 1.466 25486 518 1 7 . 1 1 30 30 CYS H H 30 8.580 8.580 8.775 -0.195 25486 519 1 7 . 1 1 31 31 PHE N N 31 121.139 121.139 120.812 0.327 25486 520 1 7 . 1 1 31 31 PHE H H 31 9.150 9.150 8.181 0.969 25486 521 1 7 . 1 1 32 32 TYR N N 32 119.937 119.937 117.967 1.970 25486 522 1 7 . 1 1 32 32 TYR H H 32 8.702 8.702 8.675 0.027 25486 523 1 7 . 1 1 34 34 GLU N N 34 119.274 119.274 117.068 2.206 25486 524 1 7 . 1 1 34 34 GLU H H 34 8.568 8.568 8.678 -0.110 25486 525 1 7 . 1 1 35 35 GLY N N 35 109.929 109.929 107.635 2.294 25486 526 1 7 . 1 1 35 35 GLY H H 35 8.320 8.320 8.085 0.235 25486 527 1 7 . 1 1 36 36 GLU N N 36 119.500 119.500 124.299 -4.799 25486 528 1 7 . 1 1 36 36 GLU H H 36 8.214 8.214 8.432 -0.218 25486 529 1 7 . 1 1 37 37 ASP N N 37 117.588 117.588 123.747 -6.159 25486 530 1 7 . 1 1 37 37 ASP H H 37 8.375 8.375 8.381 -0.006 25486 531 1 7 . 1 1 38 38 LYS N N 38 119.463 119.463 118.313 1.150 25486 532 1 7 . 1 1 38 38 LYS H H 38 8.029 8.029 8.437 -0.408 25486 533 1 7 . 1 1 39 39 THR N N 39 114.995 114.995 112.464 2.531 25486 534 1 7 . 1 1 39 39 THR H H 39 7.991 7.991 7.696 0.295 25486 535 1 7 . 1 1 40 40 GLU N N 40 124.542 124.542 121.707 2.835 25486 536 1 7 . 1 1 40 40 GLU H H 40 8.428 8.428 8.465 -0.037 25486 537 1 7 . 1 1 43 43 SER N N 43 117.719 117.719 119.402 -1.683 25486 538 1 7 . 1 1 43 43 SER H H 43 8.926 8.926 8.977 -0.051 25486 539 1 7 . 1 1 44 44 CYS N N 44 120.932 120.932 121.057 -0.125 25486 540 1 7 . 1 1 44 44 CYS H H 44 8.020 8.020 8.688 -0.668 25486 541 1 7 . 1 1 46 46 GLN N N 46 120.637 120.637 121.014 -0.377 25486 542 1 7 . 1 1 46 46 GLN H H 46 8.926 8.926 8.534 0.392 25486 543 1 7 . 1 1 49 49 SER N N 49 116.435 116.435 115.363 1.072 25486 544 1 7 . 1 1 49 49 SER H H 49 8.243 8.243 8.373 -0.130 25486 545 1 7 . 1 1 50 50 HIS N N 50 120.637 120.637 119.821 0.816 25486 546 1 7 . 1 1 50 50 HIS H H 50 8.551 8.551 8.662 -0.111 25486 547 1 7 . 1 1 54 54 GLU N N 54 121.083 121.083 119.942 1.141 25486 548 1 7 . 1 1 54 54 GLU H H 54 8.560 8.560 8.515 0.045 25486 549 1 7 . 1 1 55 55 LYS N N 55 120.503 120.503 124.333 -3.830 25486 550 1 7 . 1 1 55 55 LYS H H 55 8.245 8.245 7.986 0.259 25486 551 1 7 . 1 1 58 58 ASP N N 58 124.070 124.070 127.544 -3.474 25486 552 1 7 . 1 1 58 58 ASP H H 58 8.451 8.451 8.474 -0.023 25486 553 1 7 . 1 1 60 60 ALA N N 60 124.605 124.605 119.615 4.990 25486 554 1 7 . 1 1 60 60 ALA H H 60 8.219 8.219 7.882 0.337 25486 555 1 7 . 1 1 61 61 LYS N N 61 120.318 120.318 122.703 -2.385 25486 556 1 7 . 1 1 61 61 LYS H H 61 8.224 8.224 8.475 -0.251 25486 557 1 7 . 1 1 62 62 THR N N 62 115.120 115.120 121.885 -6.765 25486 558 1 7 . 1 1 62 62 THR H H 62 8.144 8.144 8.112 0.032 25486 559 1 7 . 1 1 63 63 THR N N 63 116.833 116.833 114.631 2.202 25486 560 1 7 . 1 1 63 63 THR H H 63 8.117 8.117 8.579 -0.462 25486 561 1 8 . 1 1 5 5 THR N N 5 121.275 121.275 117.240 4.035 25486 562 1 8 . 1 1 5 5 THR H H 5 9.086 9.086 8.542 0.544 25486 563 1 8 . 1 1 7 7 LEU N N 7 119.189 119.189 119.445 -0.256 25486 564 1 8 . 1 1 7 7 LEU H H 7 7.737 7.737 7.733 0.004 25486 565 1 8 . 1 1 9 9 HIS N N 9 117.475 117.475 117.174 0.301 25486 566 1 8 . 1 1 9 9 HIS H H 9 8.183 8.183 7.776 0.407 25486 567 1 8 . 1 1 10 10 ASP N N 10 119.603 119.603 122.372 -2.769 25486 568 1 8 . 1 1 10 10 ASP H H 10 8.412 8.412 8.746 -0.334 25486 569 1 8 . 1 1 12 12 SER N N 12 118.626 118.626 118.018 0.608 25486 570 1 8 . 1 1 12 12 SER H H 12 8.878 8.878 8.253 0.625 25486 571 1 8 . 1 1 13 13 HIS N N 13 117.163 117.163 117.614 -0.451 25486 572 1 8 . 1 1 13 13 HIS H H 13 8.637 8.637 8.550 0.087 25486 573 1 8 . 1 1 14 14 ASP N N 14 117.460 117.460 115.108 2.352 25486 574 1 8 . 1 1 14 14 ASP H H 14 7.361 7.361 7.400 -0.039 25486 575 1 8 . 1 1 15 15 ARG N N 15 124.164 124.164 121.884 2.280 25486 576 1 8 . 1 1 15 15 ARG H H 15 9.046 9.046 8.798 0.248 25486 577 1 8 . 1 1 16 16 HIS N N 16 116.137 116.137 116.304 -0.167 25486 578 1 8 . 1 1 16 16 HIS H H 16 8.584 8.584 8.198 0.386 25486 579 1 8 . 1 1 17 17 SER N N 17 112.589 112.589 115.009 -2.420 25486 580 1 8 . 1 1 17 17 SER H H 17 7.574 7.574 7.838 -0.264 25486 581 1 8 . 1 1 19 19 CYS N N 19 119.807 119.807 122.692 -2.885 25486 582 1 8 . 1 1 19 19 CYS H H 19 9.009 9.009 8.355 0.654 25486 583 1 8 . 1 1 21 21 GLY N N 21 110.508 110.508 107.537 2.971 25486 584 1 8 . 1 1 21 21 GLY H H 21 7.785 7.785 8.073 -0.288 25486 585 1 8 . 1 1 22 22 ASP N N 22 119.802 119.802 118.655 1.147 25486 586 1 8 . 1 1 22 22 ASP H H 22 8.494 8.494 8.368 0.126 25486 587 1 8 . 1 1 23 23 MET N N 23 115.406 115.406 117.408 -2.002 25486 588 1 8 . 1 1 23 23 MET H H 23 8.261 8.261 7.663 0.598 25486 589 1 8 . 1 1 24 24 PHE N N 24 115.472 115.472 118.342 -2.870 25486 590 1 8 . 1 1 24 24 PHE H H 24 7.299 7.299 7.728 -0.429 25486 591 1 8 . 1 1 25 25 LYS N N 25 121.000 121.000 121.193 -0.193 25486 592 1 8 . 1 1 25 25 LYS H H 25 8.510 8.510 8.376 0.134 25486 593 1 8 . 1 1 27 27 VAL N N 27 115.590 115.590 117.830 -2.240 25486 594 1 8 . 1 1 27 27 VAL H H 27 9.150 9.150 8.906 0.244 25486 595 1 8 . 1 1 28 28 CYS N N 28 123.906 123.906 125.632 -1.726 25486 596 1 8 . 1 1 28 28 CYS H H 28 8.852 8.852 8.970 -0.118 25486 597 1 8 . 1 1 30 30 CYS N N 30 122.610 122.610 121.545 1.065 25486 598 1 8 . 1 1 30 30 CYS H H 30 8.580 8.580 8.762 -0.182 25486 599 1 8 . 1 1 31 31 PHE N N 31 121.139 121.139 119.283 1.856 25486 600 1 8 . 1 1 31 31 PHE H H 31 9.150 9.150 8.330 0.820 25486 601 1 8 . 1 1 32 32 TYR N N 32 119.937 119.937 118.671 1.266 25486 602 1 8 . 1 1 32 32 TYR H H 32 8.702 8.702 8.640 0.062 25486 603 1 8 . 1 1 34 34 GLU N N 34 119.274 119.274 118.362 0.912 25486 604 1 8 . 1 1 34 34 GLU H H 34 8.568 8.568 8.830 -0.262 25486 605 1 8 . 1 1 35 35 GLY N N 35 109.929 109.929 105.617 4.312 25486 606 1 8 . 1 1 35 35 GLY H H 35 8.320 8.320 8.104 0.216 25486 607 1 8 . 1 1 36 36 GLU N N 36 119.500 119.500 118.940 0.560 25486 608 1 8 . 1 1 36 36 GLU H H 36 8.214 8.214 8.619 -0.405 25486 609 1 8 . 1 1 37 37 ASP N N 37 117.588 117.588 117.686 -0.098 25486 610 1 8 . 1 1 37 37 ASP H H 37 8.375 8.375 8.280 0.095 25486 611 1 8 . 1 1 38 38 LYS N N 38 119.463 119.463 118.812 0.651 25486 612 1 8 . 1 1 38 38 LYS H H 38 8.029 8.029 7.898 0.131 25486 613 1 8 . 1 1 39 39 THR N N 39 114.995 114.995 112.471 2.524 25486 614 1 8 . 1 1 39 39 THR H H 39 7.991 7.991 8.019 -0.028 25486 615 1 8 . 1 1 40 40 GLU N N 40 124.542 124.542 120.081 4.461 25486 616 1 8 . 1 1 40 40 GLU H H 40 8.428 8.428 8.408 0.020 25486 617 1 8 . 1 1 43 43 SER N N 43 117.719 117.719 118.746 -1.027 25486 618 1 8 . 1 1 43 43 SER H H 43 8.926 8.926 9.229 -0.303 25486 619 1 8 . 1 1 44 44 CYS N N 44 120.932 120.932 121.015 -0.083 25486 620 1 8 . 1 1 44 44 CYS H H 44 8.020 8.020 8.644 -0.624 25486 621 1 8 . 1 1 46 46 GLN N N 46 120.637 120.637 120.031 0.606 25486 622 1 8 . 1 1 46 46 GLN H H 46 8.926 8.926 8.559 0.367 25486 623 1 8 . 1 1 49 49 SER N N 49 116.435 116.435 120.394 -3.959 25486 624 1 8 . 1 1 49 49 SER H H 49 8.243 8.243 8.465 -0.222 25486 625 1 8 . 1 1 50 50 HIS N N 50 120.637 120.637 122.941 -2.304 25486 626 1 8 . 1 1 50 50 HIS H H 50 8.551 8.551 8.367 0.184 25486 627 1 8 . 1 1 54 54 GLU N N 54 121.083 121.083 119.359 1.724 25486 628 1 8 . 1 1 54 54 GLU H H 54 8.560 8.560 8.440 0.120 25486 629 1 8 . 1 1 55 55 LYS N N 55 120.503 120.503 122.193 -1.690 25486 630 1 8 . 1 1 55 55 LYS H H 55 8.245 8.245 8.034 0.211 25486 631 1 8 . 1 1 58 58 ASP N N 58 124.070 124.070 118.173 5.897 25486 632 1 8 . 1 1 58 58 ASP H H 58 8.451 8.451 8.674 -0.223 25486 633 1 8 . 1 1 60 60 ALA N N 60 124.605 124.605 123.113 1.492 25486 634 1 8 . 1 1 60 60 ALA H H 60 8.219 8.219 8.402 -0.183 25486 635 1 8 . 1 1 61 61 LYS N N 61 120.318 120.318 117.874 2.444 25486 636 1 8 . 1 1 61 61 LYS H H 61 8.224 8.224 8.162 0.062 25486 637 1 8 . 1 1 62 62 THR N N 62 115.120 115.120 113.346 1.774 25486 638 1 8 . 1 1 62 62 THR H H 62 8.144 8.144 8.036 0.108 25486 639 1 8 . 1 1 63 63 THR N N 63 116.833 116.833 117.460 -0.627 25486 640 1 8 . 1 1 63 63 THR H H 63 8.117 8.117 8.621 -0.504 25486 641 1 9 . 1 1 5 5 THR N N 5 121.275 121.275 117.248 4.027 25486 642 1 9 . 1 1 5 5 THR H H 5 9.086 9.086 8.470 0.616 25486 643 1 9 . 1 1 7 7 LEU N N 7 119.189 119.189 118.671 0.518 25486 644 1 9 . 1 1 7 7 LEU H H 7 7.737 7.737 7.493 0.244 25486 645 1 9 . 1 1 9 9 HIS N N 9 117.475 117.475 117.077 0.398 25486 646 1 9 . 1 1 9 9 HIS H H 9 8.183 8.183 7.607 0.576 25486 647 1 9 . 1 1 10 10 ASP N N 10 119.603 119.603 123.770 -4.167 25486 648 1 9 . 1 1 10 10 ASP H H 10 8.412 8.412 8.729 -0.317 25486 649 1 9 . 1 1 12 12 SER N N 12 118.626 118.626 119.252 -0.626 25486 650 1 9 . 1 1 12 12 SER H H 12 8.878 8.878 8.433 0.445 25486 651 1 9 . 1 1 13 13 HIS N N 13 117.163 117.163 118.601 -1.438 25486 652 1 9 . 1 1 13 13 HIS H H 13 8.637 8.637 8.215 0.422 25486 653 1 9 . 1 1 14 14 ASP N N 14 117.460 117.460 115.932 1.528 25486 654 1 9 . 1 1 14 14 ASP H H 14 7.361 7.361 7.608 -0.247 25486 655 1 9 . 1 1 15 15 ARG N N 15 124.164 124.164 125.952 -1.788 25486 656 1 9 . 1 1 15 15 ARG H H 15 9.046 9.046 8.844 0.202 25486 657 1 9 . 1 1 16 16 HIS N N 16 116.137 116.137 116.792 -0.655 25486 658 1 9 . 1 1 16 16 HIS H H 16 8.584 8.584 8.276 0.308 25486 659 1 9 . 1 1 17 17 SER N N 17 112.589 112.589 114.977 -2.388 25486 660 1 9 . 1 1 17 17 SER H H 17 7.574 7.574 7.998 -0.424 25486 661 1 9 . 1 1 19 19 CYS N N 19 119.807 119.807 126.164 -6.357 25486 662 1 9 . 1 1 19 19 CYS H H 19 9.009 9.009 8.531 0.478 25486 663 1 9 . 1 1 21 21 GLY N N 21 110.508 110.508 108.948 1.560 25486 664 1 9 . 1 1 21 21 GLY H H 21 7.785 7.785 8.003 -0.218 25486 665 1 9 . 1 1 22 22 ASP N N 22 119.802 119.802 119.784 0.018 25486 666 1 9 . 1 1 22 22 ASP H H 22 8.494 8.494 8.482 0.012 25486 667 1 9 . 1 1 23 23 MET N N 23 115.406 115.406 116.395 -0.989 25486 668 1 9 . 1 1 23 23 MET H H 23 8.261 8.261 8.124 0.137 25486 669 1 9 . 1 1 24 24 PHE N N 24 115.472 115.472 119.199 -3.727 25486 670 1 9 . 1 1 24 24 PHE H H 24 7.299 7.299 7.723 -0.424 25486 671 1 9 . 1 1 25 25 LYS N N 25 121.000 121.000 122.044 -1.044 25486 672 1 9 . 1 1 25 25 LYS H H 25 8.510 8.510 7.783 0.727 25486 673 1 9 . 1 1 27 27 VAL N N 27 115.590 115.590 117.304 -1.714 25486 674 1 9 . 1 1 27 27 VAL H H 27 9.150 9.150 8.965 0.185 25486 675 1 9 . 1 1 28 28 CYS N N 28 123.906 123.906 127.243 -3.337 25486 676 1 9 . 1 1 28 28 CYS H H 28 8.852 8.852 9.193 -0.341 25486 677 1 9 . 1 1 30 30 CYS N N 30 122.610 122.610 121.983 0.627 25486 678 1 9 . 1 1 30 30 CYS H H 30 8.580 8.580 8.741 -0.161 25486 679 1 9 . 1 1 31 31 PHE N N 31 121.139 121.139 121.222 -0.083 25486 680 1 9 . 1 1 31 31 PHE H H 31 9.150 9.150 8.564 0.586 25486 681 1 9 . 1 1 32 32 TYR N N 32 119.937 119.937 118.580 1.357 25486 682 1 9 . 1 1 32 32 TYR H H 32 8.702 8.702 8.685 0.017 25486 683 1 9 . 1 1 34 34 GLU N N 34 119.274 119.274 117.280 1.994 25486 684 1 9 . 1 1 34 34 GLU H H 34 8.568 8.568 8.559 0.009 25486 685 1 9 . 1 1 35 35 GLY N N 35 109.929 109.929 107.292 2.637 25486 686 1 9 . 1 1 35 35 GLY H H 35 8.320 8.320 8.248 0.072 25486 687 1 9 . 1 1 36 36 GLU N N 36 119.500 119.500 123.967 -4.467 25486 688 1 9 . 1 1 36 36 GLU H H 36 8.214 8.214 8.436 -0.222 25486 689 1 9 . 1 1 37 37 ASP N N 37 117.588 117.588 123.857 -6.269 25486 690 1 9 . 1 1 37 37 ASP H H 37 8.375 8.375 8.752 -0.377 25486 691 1 9 . 1 1 38 38 LYS N N 38 119.463 119.463 119.950 -0.487 25486 692 1 9 . 1 1 38 38 LYS H H 38 8.029 8.029 8.112 -0.083 25486 693 1 9 . 1 1 39 39 THR N N 39 114.995 114.995 115.190 -0.195 25486 694 1 9 . 1 1 39 39 THR H H 39 7.991 7.991 7.567 0.424 25486 695 1 9 . 1 1 40 40 GLU N N 40 124.542 124.542 122.778 1.764 25486 696 1 9 . 1 1 40 40 GLU H H 40 8.428 8.428 8.417 0.011 25486 697 1 9 . 1 1 43 43 SER N N 43 117.719 117.719 119.436 -1.717 25486 698 1 9 . 1 1 43 43 SER H H 43 8.926 8.926 9.170 -0.244 25486 699 1 9 . 1 1 44 44 CYS N N 44 120.932 120.932 121.661 -0.729 25486 700 1 9 . 1 1 44 44 CYS H H 44 8.020 8.020 8.691 -0.671 25486 701 1 9 . 1 1 46 46 GLN N N 46 120.637 120.637 119.563 1.074 25486 702 1 9 . 1 1 46 46 GLN H H 46 8.926 8.926 8.534 0.392 25486 703 1 9 . 1 1 49 49 SER N N 49 116.435 116.435 115.315 1.120 25486 704 1 9 . 1 1 49 49 SER H H 49 8.243 8.243 8.402 -0.159 25486 705 1 9 . 1 1 50 50 HIS N N 50 120.637 120.637 121.613 -0.976 25486 706 1 9 . 1 1 50 50 HIS H H 50 8.551 8.551 8.764 -0.213 25486 707 1 9 . 1 1 54 54 GLU N N 54 121.083 121.083 123.345 -2.262 25486 708 1 9 . 1 1 54 54 GLU H H 54 8.560 8.560 8.928 -0.368 25486 709 1 9 . 1 1 55 55 LYS N N 55 120.503 120.503 121.065 -0.562 25486 710 1 9 . 1 1 55 55 LYS H H 55 8.245 8.245 7.851 0.394 25486 711 1 9 . 1 1 58 58 ASP N N 58 124.070 124.070 126.297 -2.227 25486 712 1 9 . 1 1 58 58 ASP H H 58 8.451 8.451 8.461 -0.010 25486 713 1 9 . 1 1 60 60 ALA N N 60 124.605 124.605 126.269 -1.664 25486 714 1 9 . 1 1 60 60 ALA H H 60 8.219 8.219 8.550 -0.331 25486 715 1 9 . 1 1 61 61 LYS N N 61 120.318 120.318 124.774 -4.456 25486 716 1 9 . 1 1 61 61 LYS H H 61 8.224 8.224 8.490 -0.266 25486 717 1 9 . 1 1 62 62 THR N N 62 115.120 115.120 117.779 -2.659 25486 718 1 9 . 1 1 62 62 THR H H 62 8.144 8.144 8.348 -0.204 25486 719 1 9 . 1 1 63 63 THR N N 63 116.833 116.833 116.986 -0.153 25486 720 1 9 . 1 1 63 63 THR H H 63 8.117 8.117 8.348 -0.231 25486 721 1 10 . 1 1 5 5 THR N N 5 121.275 121.275 117.065 4.210 25486 722 1 10 . 1 1 5 5 THR H H 5 9.086 9.086 8.399 0.687 25486 723 1 10 . 1 1 7 7 LEU N N 7 119.189 119.189 119.525 -0.336 25486 724 1 10 . 1 1 7 7 LEU H H 7 7.737 7.737 7.755 -0.018 25486 725 1 10 . 1 1 9 9 HIS N N 9 117.475 117.475 116.938 0.537 25486 726 1 10 . 1 1 9 9 HIS H H 9 8.183 8.183 7.700 0.483 25486 727 1 10 . 1 1 10 10 ASP N N 10 119.603 119.603 123.574 -3.971 25486 728 1 10 . 1 1 10 10 ASP H H 10 8.412 8.412 8.755 -0.343 25486 729 1 10 . 1 1 12 12 SER N N 12 118.626 118.626 117.271 1.355 25486 730 1 10 . 1 1 12 12 SER H H 12 8.878 8.878 8.462 0.416 25486 731 1 10 . 1 1 13 13 HIS N N 13 117.163 117.163 118.587 -1.424 25486 732 1 10 . 1 1 13 13 HIS H H 13 8.637 8.637 8.388 0.249 25486 733 1 10 . 1 1 14 14 ASP N N 14 117.460 117.460 116.990 0.470 25486 734 1 10 . 1 1 14 14 ASP H H 14 7.361 7.361 8.152 -0.791 25486 735 1 10 . 1 1 15 15 ARG N N 15 124.164 124.164 124.351 -0.187 25486 736 1 10 . 1 1 15 15 ARG H H 15 9.046 9.046 8.717 0.329 25486 737 1 10 . 1 1 16 16 HIS N N 16 116.137 116.137 117.127 -0.990 25486 738 1 10 . 1 1 16 16 HIS H H 16 8.584 8.584 8.573 0.011 25486 739 1 10 . 1 1 17 17 SER N N 17 112.589 112.589 114.248 -1.659 25486 740 1 10 . 1 1 17 17 SER H H 17 7.574 7.574 7.860 -0.286 25486 741 1 10 . 1 1 19 19 CYS N N 19 119.807 119.807 123.040 -3.233 25486 742 1 10 . 1 1 19 19 CYS H H 19 9.009 9.009 8.392 0.617 25486 743 1 10 . 1 1 21 21 GLY N N 21 110.508 110.508 112.458 -1.950 25486 744 1 10 . 1 1 21 21 GLY H H 21 7.785 7.785 7.966 -0.181 25486 745 1 10 . 1 1 22 22 ASP N N 22 119.802 119.802 118.183 1.619 25486 746 1 10 . 1 1 22 22 ASP H H 22 8.494 8.494 8.013 0.481 25486 747 1 10 . 1 1 23 23 MET N N 23 115.406 115.406 117.436 -2.030 25486 748 1 10 . 1 1 23 23 MET H H 23 8.261 8.261 7.332 0.929 25486 749 1 10 . 1 1 24 24 PHE N N 24 115.472 115.472 118.069 -2.597 25486 750 1 10 . 1 1 24 24 PHE H H 24 7.299 7.299 6.754 0.545 25486 751 1 10 . 1 1 25 25 LYS N N 25 121.000 121.000 122.903 -1.903 25486 752 1 10 . 1 1 25 25 LYS H H 25 8.510 8.510 8.530 -0.020 25486 753 1 10 . 1 1 27 27 VAL N N 27 115.590 115.590 115.996 -0.406 25486 754 1 10 . 1 1 27 27 VAL H H 27 9.150 9.150 8.548 0.602 25486 755 1 10 . 1 1 28 28 CYS N N 28 123.906 123.906 122.446 1.460 25486 756 1 10 . 1 1 28 28 CYS H H 28 8.852 8.852 8.815 0.037 25486 757 1 10 . 1 1 30 30 CYS N N 30 122.610 122.610 122.299 0.311 25486 758 1 10 . 1 1 30 30 CYS H H 30 8.580 8.580 8.845 -0.265 25486 759 1 10 . 1 1 31 31 PHE N N 31 121.139 121.139 119.984 1.155 25486 760 1 10 . 1 1 31 31 PHE H H 31 9.150 9.150 8.186 0.964 25486 761 1 10 . 1 1 32 32 TYR N N 32 119.937 119.937 118.734 1.203 25486 762 1 10 . 1 1 32 32 TYR H H 32 8.702 8.702 8.623 0.079 25486 763 1 10 . 1 1 34 34 GLU N N 34 119.274 119.274 118.651 0.623 25486 764 1 10 . 1 1 34 34 GLU H H 34 8.568 8.568 8.586 -0.018 25486 765 1 10 . 1 1 35 35 GLY N N 35 109.929 109.929 106.503 3.426 25486 766 1 10 . 1 1 35 35 GLY H H 35 8.320 8.320 8.047 0.273 25486 767 1 10 . 1 1 36 36 GLU N N 36 119.500 119.500 124.669 -5.169 25486 768 1 10 . 1 1 36 36 GLU H H 36 8.214 8.214 8.847 -0.633 25486 769 1 10 . 1 1 37 37 ASP N N 37 117.588 117.588 117.671 -0.083 25486 770 1 10 . 1 1 37 37 ASP H H 37 8.375 8.375 8.561 -0.186 25486 771 1 10 . 1 1 38 38 LYS N N 38 119.463 119.463 119.302 0.161 25486 772 1 10 . 1 1 38 38 LYS H H 38 8.029 8.029 7.986 0.043 25486 773 1 10 . 1 1 39 39 THR N N 39 114.995 114.995 117.731 -2.736 25486 774 1 10 . 1 1 39 39 THR H H 39 7.991 7.991 8.394 -0.403 25486 775 1 10 . 1 1 40 40 GLU N N 40 124.542 124.542 121.346 3.196 25486 776 1 10 . 1 1 40 40 GLU H H 40 8.428 8.428 8.045 0.383 25486 777 1 10 . 1 1 43 43 SER N N 43 117.719 117.719 118.966 -1.247 25486 778 1 10 . 1 1 43 43 SER H H 43 8.926 8.926 9.067 -0.141 25486 779 1 10 . 1 1 44 44 CYS N N 44 120.932 120.932 120.928 0.004 25486 780 1 10 . 1 1 44 44 CYS H H 44 8.020 8.020 8.675 -0.655 25486 781 1 10 . 1 1 46 46 GLN N N 46 120.637 120.637 122.346 -1.709 25486 782 1 10 . 1 1 46 46 GLN H H 46 8.926 8.926 8.768 0.158 25486 783 1 10 . 1 1 49 49 SER N N 49 116.435 116.435 114.495 1.940 25486 784 1 10 . 1 1 49 49 SER H H 49 8.243 8.243 7.819 0.424 25486 785 1 10 . 1 1 50 50 HIS N N 50 120.637 120.637 119.624 1.013 25486 786 1 10 . 1 1 50 50 HIS H H 50 8.551 8.551 8.618 -0.067 25486 787 1 10 . 1 1 54 54 GLU N N 54 121.083 121.083 120.163 0.920 25486 788 1 10 . 1 1 54 54 GLU H H 54 8.560 8.560 8.504 0.056 25486 789 1 10 . 1 1 55 55 LYS N N 55 120.503 120.503 125.459 -4.956 25486 790 1 10 . 1 1 55 55 LYS H H 55 8.245 8.245 8.255 -0.010 25486 791 1 10 . 1 1 58 58 ASP N N 58 124.070 124.070 125.755 -1.685 25486 792 1 10 . 1 1 58 58 ASP H H 58 8.451 8.451 8.460 -0.009 25486 793 1 10 . 1 1 60 60 ALA N N 60 124.605 124.605 122.906 1.699 25486 794 1 10 . 1 1 60 60 ALA H H 60 8.219 8.219 8.570 -0.351 25486 795 1 10 . 1 1 61 61 LYS N N 61 120.318 120.318 120.434 -0.116 25486 796 1 10 . 1 1 61 61 LYS H H 61 8.224 8.224 9.227 -1.003 25486 797 1 10 . 1 1 62 62 THR N N 62 115.120 115.120 114.991 0.129 25486 798 1 10 . 1 1 62 62 THR H H 62 8.144 8.144 8.484 -0.340 25486 799 1 10 . 1 1 63 63 THR N N 63 116.833 116.833 118.509 -1.676 25486 800 1 10 . 1 1 63 63 THR H H 63 8.117 8.117 8.616 -0.499 25486 801 1 11 . 1 1 5 5 THR N N 5 121.275 121.275 117.135 4.140 25486 802 1 11 . 1 1 5 5 THR H H 5 9.086 9.086 8.575 0.511 25486 803 1 11 . 1 1 7 7 LEU N N 7 119.189 119.189 119.496 -0.307 25486 804 1 11 . 1 1 7 7 LEU H H 7 7.737 7.737 7.718 0.019 25486 805 1 11 . 1 1 9 9 HIS N N 9 117.475 117.475 116.681 0.794 25486 806 1 11 . 1 1 9 9 HIS H H 9 8.183 8.183 7.657 0.526 25486 807 1 11 . 1 1 10 10 ASP N N 10 119.603 119.603 123.324 -3.721 25486 808 1 11 . 1 1 10 10 ASP H H 10 8.412 8.412 8.825 -0.413 25486 809 1 11 . 1 1 12 12 SER N N 12 118.626 118.626 118.732 -0.106 25486 810 1 11 . 1 1 12 12 SER H H 12 8.878 8.878 8.445 0.433 25486 811 1 11 . 1 1 13 13 HIS N N 13 117.163 117.163 117.990 -0.827 25486 812 1 11 . 1 1 13 13 HIS H H 13 8.637 8.637 8.274 0.363 25486 813 1 11 . 1 1 14 14 ASP N N 14 117.460 117.460 116.270 1.190 25486 814 1 11 . 1 1 14 14 ASP H H 14 7.361 7.361 7.965 -0.604 25486 815 1 11 . 1 1 15 15 ARG N N 15 124.164 124.164 123.723 0.441 25486 816 1 11 . 1 1 15 15 ARG H H 15 9.046 9.046 8.760 0.286 25486 817 1 11 . 1 1 16 16 HIS N N 16 116.137 116.137 115.021 1.116 25486 818 1 11 . 1 1 16 16 HIS H H 16 8.584 8.584 8.098 0.486 25486 819 1 11 . 1 1 17 17 SER N N 17 112.589 112.589 116.103 -3.514 25486 820 1 11 . 1 1 17 17 SER H H 17 7.574 7.574 8.144 -0.570 25486 821 1 11 . 1 1 19 19 CYS N N 19 119.807 119.807 121.674 -1.867 25486 822 1 11 . 1 1 19 19 CYS H H 19 9.009 9.009 8.565 0.444 25486 823 1 11 . 1 1 21 21 GLY N N 21 110.508 110.508 107.561 2.947 25486 824 1 11 . 1 1 21 21 GLY H H 21 7.785 7.785 8.017 -0.232 25486 825 1 11 . 1 1 22 22 ASP N N 22 119.802 119.802 118.703 1.099 25486 826 1 11 . 1 1 22 22 ASP H H 22 8.494 8.494 8.323 0.171 25486 827 1 11 . 1 1 23 23 MET N N 23 115.406 115.406 117.748 -2.342 25486 828 1 11 . 1 1 23 23 MET H H 23 8.261 8.261 7.894 0.367 25486 829 1 11 . 1 1 24 24 PHE N N 24 115.472 115.472 118.435 -2.963 25486 830 1 11 . 1 1 24 24 PHE H H 24 7.299 7.299 7.704 -0.405 25486 831 1 11 . 1 1 25 25 LYS N N 25 121.000 121.000 123.228 -2.228 25486 832 1 11 . 1 1 25 25 LYS H H 25 8.510 8.510 7.332 1.178 25486 833 1 11 . 1 1 27 27 VAL N N 27 115.590 115.590 115.832 -0.242 25486 834 1 11 . 1 1 27 27 VAL H H 27 9.150 9.150 8.926 0.224 25486 835 1 11 . 1 1 28 28 CYS N N 28 123.906 123.906 126.668 -2.762 25486 836 1 11 . 1 1 28 28 CYS H H 28 8.852 8.852 9.250 -0.398 25486 837 1 11 . 1 1 30 30 CYS N N 30 122.610 122.610 120.959 1.651 25486 838 1 11 . 1 1 30 30 CYS H H 30 8.580 8.580 8.735 -0.155 25486 839 1 11 . 1 1 31 31 PHE N N 31 121.139 121.139 121.205 -0.066 25486 840 1 11 . 1 1 31 31 PHE H H 31 9.150 9.150 8.745 0.405 25486 841 1 11 . 1 1 32 32 TYR N N 32 119.937 119.937 116.984 2.953 25486 842 1 11 . 1 1 32 32 TYR H H 32 8.702 8.702 8.506 0.196 25486 843 1 11 . 1 1 34 34 GLU N N 34 119.274 119.274 115.978 3.296 25486 844 1 11 . 1 1 34 34 GLU H H 34 8.568 8.568 8.759 -0.191 25486 845 1 11 . 1 1 35 35 GLY N N 35 109.929 109.929 107.099 2.830 25486 846 1 11 . 1 1 35 35 GLY H H 35 8.320 8.320 8.214 0.106 25486 847 1 11 . 1 1 36 36 GLU N N 36 119.500 119.500 123.448 -3.948 25486 848 1 11 . 1 1 36 36 GLU H H 36 8.214 8.214 8.422 -0.208 25486 849 1 11 . 1 1 37 37 ASP N N 37 117.588 117.588 126.958 -9.370 25486 850 1 11 . 1 1 37 37 ASP H H 37 8.375 8.375 8.783 -0.408 25486 851 1 11 . 1 1 38 38 LYS N N 38 119.463 119.463 119.740 -0.277 25486 852 1 11 . 1 1 38 38 LYS H H 38 8.029 8.029 8.123 -0.094 25486 853 1 11 . 1 1 39 39 THR N N 39 114.995 114.995 115.728 -0.733 25486 854 1 11 . 1 1 39 39 THR H H 39 7.991 7.991 7.651 0.340 25486 855 1 11 . 1 1 40 40 GLU N N 40 124.542 124.542 123.849 0.693 25486 856 1 11 . 1 1 40 40 GLU H H 40 8.428 8.428 8.397 0.031 25486 857 1 11 . 1 1 43 43 SER N N 43 117.719 117.719 119.144 -1.425 25486 858 1 11 . 1 1 43 43 SER H H 43 8.926 8.926 9.300 -0.374 25486 859 1 11 . 1 1 44 44 CYS N N 44 120.932 120.932 121.006 -0.074 25486 860 1 11 . 1 1 44 44 CYS H H 44 8.020 8.020 8.678 -0.658 25486 861 1 11 . 1 1 46 46 GLN N N 46 120.637 120.637 120.403 0.234 25486 862 1 11 . 1 1 46 46 GLN H H 46 8.926 8.926 8.681 0.245 25486 863 1 11 . 1 1 49 49 SER N N 49 116.435 116.435 118.287 -1.852 25486 864 1 11 . 1 1 49 49 SER H H 49 8.243 8.243 8.686 -0.443 25486 865 1 11 . 1 1 50 50 HIS N N 50 120.637 120.637 120.930 -0.293 25486 866 1 11 . 1 1 50 50 HIS H H 50 8.551 8.551 8.251 0.300 25486 867 1 11 . 1 1 54 54 GLU N N 54 121.083 121.083 120.310 0.773 25486 868 1 11 . 1 1 54 54 GLU H H 54 8.560 8.560 8.434 0.126 25486 869 1 11 . 1 1 55 55 LYS N N 55 120.503 120.503 119.384 1.119 25486 870 1 11 . 1 1 55 55 LYS H H 55 8.245 8.245 7.543 0.702 25486 871 1 11 . 1 1 58 58 ASP N N 58 124.070 124.070 119.484 4.586 25486 872 1 11 . 1 1 58 58 ASP H H 58 8.451 8.451 8.267 0.184 25486 873 1 11 . 1 1 60 60 ALA N N 60 124.605 124.605 123.948 0.657 25486 874 1 11 . 1 1 60 60 ALA H H 60 8.219 8.219 8.826 -0.607 25486 875 1 11 . 1 1 61 61 LYS N N 61 120.318 120.318 116.463 3.855 25486 876 1 11 . 1 1 61 61 LYS H H 61 8.224 8.224 8.043 0.181 25486 877 1 11 . 1 1 62 62 THR N N 62 115.120 115.120 115.254 -0.134 25486 878 1 11 . 1 1 62 62 THR H H 62 8.144 8.144 8.101 0.043 25486 879 1 11 . 1 1 63 63 THR N N 63 116.833 116.833 117.143 -0.310 25486 880 1 11 . 1 1 63 63 THR H H 63 8.117 8.117 8.155 -0.038 25486 881 1 12 . 1 1 5 5 THR N N 5 121.275 121.275 117.309 3.966 25486 882 1 12 . 1 1 5 5 THR H H 5 9.086 9.086 8.451 0.635 25486 883 1 12 . 1 1 7 7 LEU N N 7 119.189 119.189 118.829 0.360 25486 884 1 12 . 1 1 7 7 LEU H H 7 7.737 7.737 7.736 0.001 25486 885 1 12 . 1 1 9 9 HIS N N 9 117.475 117.475 116.709 0.766 25486 886 1 12 . 1 1 9 9 HIS H H 9 8.183 8.183 7.721 0.462 25486 887 1 12 . 1 1 10 10 ASP N N 10 119.603 119.603 123.455 -3.852 25486 888 1 12 . 1 1 10 10 ASP H H 10 8.412 8.412 8.736 -0.324 25486 889 1 12 . 1 1 12 12 SER N N 12 118.626 118.626 118.547 0.079 25486 890 1 12 . 1 1 12 12 SER H H 12 8.878 8.878 8.305 0.573 25486 891 1 12 . 1 1 13 13 HIS N N 13 117.163 117.163 117.813 -0.650 25486 892 1 12 . 1 1 13 13 HIS H H 13 8.637 8.637 8.281 0.356 25486 893 1 12 . 1 1 14 14 ASP N N 14 117.460 117.460 117.008 0.452 25486 894 1 12 . 1 1 14 14 ASP H H 14 7.361 7.361 7.638 -0.277 25486 895 1 12 . 1 1 15 15 ARG N N 15 124.164 124.164 124.242 -0.078 25486 896 1 12 . 1 1 15 15 ARG H H 15 9.046 9.046 8.655 0.391 25486 897 1 12 . 1 1 16 16 HIS N N 16 116.137 116.137 111.839 4.298 25486 898 1 12 . 1 1 16 16 HIS H H 16 8.584 8.584 7.946 0.638 25486 899 1 12 . 1 1 17 17 SER N N 17 112.589 112.589 116.369 -3.780 25486 900 1 12 . 1 1 17 17 SER H H 17 7.574 7.574 7.438 0.136 25486 901 1 12 . 1 1 19 19 CYS N N 19 119.807 119.807 124.209 -4.402 25486 902 1 12 . 1 1 19 19 CYS H H 19 9.009 9.009 8.478 0.531 25486 903 1 12 . 1 1 21 21 GLY N N 21 110.508 110.508 108.537 1.971 25486 904 1 12 . 1 1 21 21 GLY H H 21 7.785 7.785 7.877 -0.092 25486 905 1 12 . 1 1 22 22 ASP N N 22 119.802 119.802 119.585 0.217 25486 906 1 12 . 1 1 22 22 ASP H H 22 8.494 8.494 8.167 0.327 25486 907 1 12 . 1 1 23 23 MET N N 23 115.406 115.406 117.627 -2.221 25486 908 1 12 . 1 1 23 23 MET H H 23 8.261 8.261 7.736 0.525 25486 909 1 12 . 1 1 24 24 PHE N N 24 115.472 115.472 116.689 -1.217 25486 910 1 12 . 1 1 24 24 PHE H H 24 7.299 7.299 7.510 -0.211 25486 911 1 12 . 1 1 25 25 LYS N N 25 121.000 121.000 121.169 -0.169 25486 912 1 12 . 1 1 25 25 LYS H H 25 8.510 8.510 8.321 0.189 25486 913 1 12 . 1 1 27 27 VAL N N 27 115.590 115.590 118.476 -2.886 25486 914 1 12 . 1 1 27 27 VAL H H 27 9.150 9.150 8.711 0.439 25486 915 1 12 . 1 1 28 28 CYS N N 28 123.906 123.906 121.071 2.835 25486 916 1 12 . 1 1 28 28 CYS H H 28 8.852 8.852 8.559 0.293 25486 917 1 12 . 1 1 30 30 CYS N N 30 122.610 122.610 122.698 -0.088 25486 918 1 12 . 1 1 30 30 CYS H H 30 8.580 8.580 8.715 -0.135 25486 919 1 12 . 1 1 31 31 PHE N N 31 121.139 121.139 119.804 1.335 25486 920 1 12 . 1 1 31 31 PHE H H 31 9.150 9.150 7.926 1.224 25486 921 1 12 . 1 1 32 32 TYR N N 32 119.937 119.937 118.477 1.460 25486 922 1 12 . 1 1 32 32 TYR H H 32 8.702 8.702 8.538 0.164 25486 923 1 12 . 1 1 34 34 GLU N N 34 119.274 119.274 118.579 0.695 25486 924 1 12 . 1 1 34 34 GLU H H 34 8.568 8.568 8.595 -0.027 25486 925 1 12 . 1 1 35 35 GLY N N 35 109.929 109.929 106.513 3.416 25486 926 1 12 . 1 1 35 35 GLY H H 35 8.320 8.320 8.017 0.303 25486 927 1 12 . 1 1 36 36 GLU N N 36 119.500 119.500 125.239 -5.739 25486 928 1 12 . 1 1 36 36 GLU H H 36 8.214 8.214 8.729 -0.515 25486 929 1 12 . 1 1 37 37 ASP N N 37 117.588 117.588 118.569 -0.981 25486 930 1 12 . 1 1 37 37 ASP H H 37 8.375 8.375 8.716 -0.341 25486 931 1 12 . 1 1 38 38 LYS N N 38 119.463 119.463 119.804 -0.341 25486 932 1 12 . 1 1 38 38 LYS H H 38 8.029 8.029 8.228 -0.199 25486 933 1 12 . 1 1 39 39 THR N N 39 114.995 114.995 116.907 -1.912 25486 934 1 12 . 1 1 39 39 THR H H 39 7.991 7.991 8.383 -0.392 25486 935 1 12 . 1 1 40 40 GLU N N 40 124.542 124.542 121.450 3.092 25486 936 1 12 . 1 1 40 40 GLU H H 40 8.428 8.428 7.946 0.482 25486 937 1 12 . 1 1 43 43 SER N N 43 117.719 117.719 119.319 -1.600 25486 938 1 12 . 1 1 43 43 SER H H 43 8.926 8.926 9.015 -0.089 25486 939 1 12 . 1 1 44 44 CYS N N 44 120.932 120.932 121.507 -0.575 25486 940 1 12 . 1 1 44 44 CYS H H 44 8.020 8.020 8.581 -0.561 25486 941 1 12 . 1 1 46 46 GLN N N 46 120.637 120.637 120.312 0.325 25486 942 1 12 . 1 1 46 46 GLN H H 46 8.926 8.926 8.587 0.339 25486 943 1 12 . 1 1 49 49 SER N N 49 116.435 116.435 116.996 -0.561 25486 944 1 12 . 1 1 49 49 SER H H 49 8.243 8.243 8.495 -0.252 25486 945 1 12 . 1 1 50 50 HIS N N 50 120.637 120.637 124.351 -3.714 25486 946 1 12 . 1 1 50 50 HIS H H 50 8.551 8.551 8.351 0.200 25486 947 1 12 . 1 1 54 54 GLU N N 54 121.083 121.083 121.798 -0.715 25486 948 1 12 . 1 1 54 54 GLU H H 54 8.560 8.560 8.842 -0.282 25486 949 1 12 . 1 1 55 55 LYS N N 55 120.503 120.503 120.447 0.056 25486 950 1 12 . 1 1 55 55 LYS H H 55 8.245 8.245 7.959 0.286 25486 951 1 12 . 1 1 58 58 ASP N N 58 124.070 124.070 121.967 2.103 25486 952 1 12 . 1 1 58 58 ASP H H 58 8.451 8.451 8.272 0.179 25486 953 1 12 . 1 1 60 60 ALA N N 60 124.605 124.605 127.486 -2.881 25486 954 1 12 . 1 1 60 60 ALA H H 60 8.219 8.219 8.283 -0.064 25486 955 1 12 . 1 1 61 61 LYS N N 61 120.318 120.318 121.680 -1.362 25486 956 1 12 . 1 1 61 61 LYS H H 61 8.224 8.224 8.247 -0.023 25486 957 1 12 . 1 1 62 62 THR N N 62 115.120 115.120 116.972 -1.852 25486 958 1 12 . 1 1 62 62 THR H H 62 8.144 8.144 8.352 -0.208 25486 959 1 12 . 1 1 63 63 THR N N 63 116.833 116.833 119.513 -2.680 25486 960 1 12 . 1 1 63 63 THR H H 63 8.117 8.117 8.339 -0.222 25486 961 1 13 . 1 1 5 5 THR N N 5 121.275 121.275 117.413 3.862 25486 962 1 13 . 1 1 5 5 THR H H 5 9.086 9.086 8.537 0.549 25486 963 1 13 . 1 1 7 7 LEU N N 7 119.189 119.189 118.863 0.326 25486 964 1 13 . 1 1 7 7 LEU H H 7 7.737 7.737 7.850 -0.113 25486 965 1 13 . 1 1 9 9 HIS N N 9 117.475 117.475 117.216 0.259 25486 966 1 13 . 1 1 9 9 HIS H H 9 8.183 8.183 7.696 0.487 25486 967 1 13 . 1 1 10 10 ASP N N 10 119.603 119.603 122.379 -2.776 25486 968 1 13 . 1 1 10 10 ASP H H 10 8.412 8.412 8.766 -0.354 25486 969 1 13 . 1 1 12 12 SER N N 12 118.626 118.626 118.943 -0.317 25486 970 1 13 . 1 1 12 12 SER H H 12 8.878 8.878 8.403 0.475 25486 971 1 13 . 1 1 13 13 HIS N N 13 117.163 117.163 118.700 -1.537 25486 972 1 13 . 1 1 13 13 HIS H H 13 8.637 8.637 8.131 0.506 25486 973 1 13 . 1 1 14 14 ASP N N 14 117.460 117.460 116.044 1.416 25486 974 1 13 . 1 1 14 14 ASP H H 14 7.361 7.361 7.665 -0.304 25486 975 1 13 . 1 1 15 15 ARG N N 15 124.164 124.164 124.581 -0.417 25486 976 1 13 . 1 1 15 15 ARG H H 15 9.046 9.046 8.744 0.302 25486 977 1 13 . 1 1 16 16 HIS N N 16 116.137 116.137 116.486 -0.349 25486 978 1 13 . 1 1 16 16 HIS H H 16 8.584 8.584 8.053 0.531 25486 979 1 13 . 1 1 17 17 SER N N 17 112.589 112.589 115.354 -2.765 25486 980 1 13 . 1 1 17 17 SER H H 17 7.574 7.574 7.940 -0.366 25486 981 1 13 . 1 1 19 19 CYS N N 19 119.807 119.807 123.384 -3.577 25486 982 1 13 . 1 1 19 19 CYS H H 19 9.009 9.009 8.459 0.550 25486 983 1 13 . 1 1 21 21 GLY N N 21 110.508 110.508 109.336 1.172 25486 984 1 13 . 1 1 21 21 GLY H H 21 7.785 7.785 8.232 -0.447 25486 985 1 13 . 1 1 22 22 ASP N N 22 119.802 119.802 118.539 1.263 25486 986 1 13 . 1 1 22 22 ASP H H 22 8.494 8.494 8.231 0.263 25486 987 1 13 . 1 1 23 23 MET N N 23 115.406 115.406 118.011 -2.605 25486 988 1 13 . 1 1 23 23 MET H H 23 8.261 8.261 7.981 0.280 25486 989 1 13 . 1 1 24 24 PHE N N 24 115.472 115.472 118.427 -2.955 25486 990 1 13 . 1 1 24 24 PHE H H 24 7.299 7.299 7.632 -0.333 25486 991 1 13 . 1 1 25 25 LYS N N 25 121.000 121.000 122.290 -1.290 25486 992 1 13 . 1 1 25 25 LYS H H 25 8.510 8.510 7.553 0.957 25486 993 1 13 . 1 1 27 27 VAL N N 27 115.590 115.590 115.367 0.223 25486 994 1 13 . 1 1 27 27 VAL H H 27 9.150 9.150 8.940 0.210 25486 995 1 13 . 1 1 28 28 CYS N N 28 123.906 123.906 125.207 -1.301 25486 996 1 13 . 1 1 28 28 CYS H H 28 8.852 8.852 8.972 -0.120 25486 997 1 13 . 1 1 30 30 CYS N N 30 122.610 122.610 123.224 -0.614 25486 998 1 13 . 1 1 30 30 CYS H H 30 8.580 8.580 8.924 -0.344 25486 999 1 13 . 1 1 31 31 PHE N N 31 121.139 121.139 121.175 -0.036 25486 1000 1 13 . 1 1 31 31 PHE H H 31 9.150 9.150 8.622 0.528 25486 1001 1 13 . 1 1 32 32 TYR N N 32 119.937 119.937 117.393 2.544 25486 1002 1 13 . 1 1 32 32 TYR H H 32 8.702 8.702 8.534 0.169 25486 1003 1 13 . 1 1 34 34 GLU N N 34 119.274 119.274 115.994 3.280 25486 1004 1 13 . 1 1 34 34 GLU H H 34 8.568 8.568 8.614 -0.046 25486 1005 1 13 . 1 1 35 35 GLY N N 35 109.929 109.929 106.996 2.933 25486 1006 1 13 . 1 1 35 35 GLY H H 35 8.320 8.320 8.133 0.187 25486 1007 1 13 . 1 1 36 36 GLU N N 36 119.500 119.500 123.638 -4.138 25486 1008 1 13 . 1 1 36 36 GLU H H 36 8.214 8.214 8.489 -0.275 25486 1009 1 13 . 1 1 37 37 ASP N N 37 117.588 117.588 126.986 -9.398 25486 1010 1 13 . 1 1 37 37 ASP H H 37 8.375 8.375 8.820 -0.445 25486 1011 1 13 . 1 1 38 38 LYS N N 38 119.463 119.463 120.136 -0.673 25486 1012 1 13 . 1 1 38 38 LYS H H 38 8.029 8.029 8.133 -0.104 25486 1013 1 13 . 1 1 39 39 THR N N 39 114.995 114.995 115.766 -0.771 25486 1014 1 13 . 1 1 39 39 THR H H 39 7.991 7.991 7.719 0.272 25486 1015 1 13 . 1 1 40 40 GLU N N 40 124.542 124.542 123.780 0.762 25486 1016 1 13 . 1 1 40 40 GLU H H 40 8.428 8.428 8.392 0.036 25486 1017 1 13 . 1 1 43 43 SER N N 43 117.719 117.719 118.568 -0.849 25486 1018 1 13 . 1 1 43 43 SER H H 43 8.926 8.926 9.248 -0.322 25486 1019 1 13 . 1 1 44 44 CYS N N 44 120.932 120.932 121.087 -0.155 25486 1020 1 13 . 1 1 44 44 CYS H H 44 8.020 8.020 8.651 -0.631 25486 1021 1 13 . 1 1 46 46 GLN N N 46 120.637 120.637 120.793 -0.156 25486 1022 1 13 . 1 1 46 46 GLN H H 46 8.926 8.926 8.586 0.340 25486 1023 1 13 . 1 1 49 49 SER N N 49 116.435 116.435 117.095 -0.660 25486 1024 1 13 . 1 1 49 49 SER H H 49 8.243 8.243 8.186 0.057 25486 1025 1 13 . 1 1 50 50 HIS N N 50 120.637 120.637 122.148 -1.511 25486 1026 1 13 . 1 1 50 50 HIS H H 50 8.551 8.551 8.248 0.303 25486 1027 1 13 . 1 1 54 54 GLU N N 54 121.083 121.083 119.099 1.984 25486 1028 1 13 . 1 1 54 54 GLU H H 54 8.560 8.560 8.400 0.160 25486 1029 1 13 . 1 1 55 55 LYS N N 55 120.503 120.503 119.157 1.346 25486 1030 1 13 . 1 1 55 55 LYS H H 55 8.245 8.245 8.179 0.066 25486 1031 1 13 . 1 1 58 58 ASP N N 58 124.070 124.070 120.554 3.516 25486 1032 1 13 . 1 1 58 58 ASP H H 58 8.451 8.451 8.917 -0.466 25486 1033 1 13 . 1 1 60 60 ALA N N 60 124.605 124.605 123.208 1.397 25486 1034 1 13 . 1 1 60 60 ALA H H 60 8.219 8.219 8.158 0.061 25486 1035 1 13 . 1 1 61 61 LYS N N 61 120.318 120.318 120.685 -0.367 25486 1036 1 13 . 1 1 61 61 LYS H H 61 8.224 8.224 8.346 -0.122 25486 1037 1 13 . 1 1 62 62 THR N N 62 115.120 115.120 112.900 2.220 25486 1038 1 13 . 1 1 62 62 THR H H 62 8.144 8.144 8.299 -0.155 25486 1039 1 13 . 1 1 63 63 THR N N 63 116.833 116.833 118.004 -1.171 25486 1040 1 13 . 1 1 63 63 THR H H 63 8.117 8.117 8.604 -0.487 25486 1041 1 14 . 1 1 5 5 THR N N 5 121.275 121.275 116.963 4.312 25486 1042 1 14 . 1 1 5 5 THR H H 5 9.086 9.086 8.548 0.538 25486 1043 1 14 . 1 1 7 7 LEU N N 7 119.189 119.189 119.361 -0.172 25486 1044 1 14 . 1 1 7 7 LEU H H 7 7.737 7.737 7.491 0.246 25486 1045 1 14 . 1 1 9 9 HIS N N 9 117.475 117.475 117.265 0.210 25486 1046 1 14 . 1 1 9 9 HIS H H 9 8.183 8.183 7.665 0.518 25486 1047 1 14 . 1 1 10 10 ASP N N 10 119.603 119.603 122.341 -2.738 25486 1048 1 14 . 1 1 10 10 ASP H H 10 8.412 8.412 8.766 -0.354 25486 1049 1 14 . 1 1 12 12 SER N N 12 118.626 118.626 118.539 0.087 25486 1050 1 14 . 1 1 12 12 SER H H 12 8.878 8.878 8.480 0.398 25486 1051 1 14 . 1 1 13 13 HIS N N 13 117.163 117.163 117.947 -0.784 25486 1052 1 14 . 1 1 13 13 HIS H H 13 8.637 8.637 8.239 0.398 25486 1053 1 14 . 1 1 14 14 ASP N N 14 117.460 117.460 116.763 0.697 25486 1054 1 14 . 1 1 14 14 ASP H H 14 7.361 7.361 7.801 -0.440 25486 1055 1 14 . 1 1 15 15 ARG N N 15 124.164 124.164 125.210 -1.046 25486 1056 1 14 . 1 1 15 15 ARG H H 15 9.046 9.046 8.710 0.336 25486 1057 1 14 . 1 1 16 16 HIS N N 16 116.137 116.137 116.892 -0.755 25486 1058 1 14 . 1 1 16 16 HIS H H 16 8.584 8.584 8.220 0.364 25486 1059 1 14 . 1 1 17 17 SER N N 17 112.589 112.589 115.107 -2.518 25486 1060 1 14 . 1 1 17 17 SER H H 17 7.574 7.574 7.912 -0.338 25486 1061 1 14 . 1 1 19 19 CYS N N 19 119.807 119.807 121.813 -2.006 25486 1062 1 14 . 1 1 19 19 CYS H H 19 9.009 9.009 8.474 0.535 25486 1063 1 14 . 1 1 21 21 GLY N N 21 110.508 110.508 108.968 1.540 25486 1064 1 14 . 1 1 21 21 GLY H H 21 7.785 7.785 7.900 -0.115 25486 1065 1 14 . 1 1 22 22 ASP N N 22 119.802 119.802 119.672 0.130 25486 1066 1 14 . 1 1 22 22 ASP H H 22 8.494 8.494 8.525 -0.031 25486 1067 1 14 . 1 1 23 23 MET N N 23 115.406 115.406 118.372 -2.966 25486 1068 1 14 . 1 1 23 23 MET H H 23 8.261 8.261 7.832 0.429 25486 1069 1 14 . 1 1 24 24 PHE N N 24 115.472 115.472 116.978 -1.506 25486 1070 1 14 . 1 1 24 24 PHE H H 24 7.299 7.299 7.650 -0.351 25486 1071 1 14 . 1 1 25 25 LYS N N 25 121.000 121.000 121.587 -0.587 25486 1072 1 14 . 1 1 25 25 LYS H H 25 8.510 8.510 8.284 0.226 25486 1073 1 14 . 1 1 27 27 VAL N N 27 115.590 115.590 116.310 -0.720 25486 1074 1 14 . 1 1 27 27 VAL H H 27 9.150 9.150 9.128 0.022 25486 1075 1 14 . 1 1 28 28 CYS N N 28 123.906 123.906 126.544 -2.638 25486 1076 1 14 . 1 1 28 28 CYS H H 28 8.852 8.852 9.054 -0.202 25486 1077 1 14 . 1 1 30 30 CYS N N 30 122.610 122.610 121.684 0.926 25486 1078 1 14 . 1 1 30 30 CYS H H 30 8.580 8.580 8.740 -0.160 25486 1079 1 14 . 1 1 31 31 PHE N N 31 121.139 121.139 120.903 0.236 25486 1080 1 14 . 1 1 31 31 PHE H H 31 9.150 9.150 8.625 0.525 25486 1081 1 14 . 1 1 32 32 TYR N N 32 119.937 119.937 116.995 2.942 25486 1082 1 14 . 1 1 32 32 TYR H H 32 8.702 8.702 8.511 0.191 25486 1083 1 14 . 1 1 34 34 GLU N N 34 119.274 119.274 116.120 3.154 25486 1084 1 14 . 1 1 34 34 GLU H H 34 8.568 8.568 8.577 -0.009 25486 1085 1 14 . 1 1 35 35 GLY N N 35 109.929 109.929 107.381 2.548 25486 1086 1 14 . 1 1 35 35 GLY H H 35 8.320 8.320 8.217 0.103 25486 1087 1 14 . 1 1 36 36 GLU N N 36 119.500 119.500 123.455 -3.955 25486 1088 1 14 . 1 1 36 36 GLU H H 36 8.214 8.214 8.540 -0.326 25486 1089 1 14 . 1 1 37 37 ASP N N 37 117.588 117.588 126.987 -9.399 25486 1090 1 14 . 1 1 37 37 ASP H H 37 8.375 8.375 8.882 -0.507 25486 1091 1 14 . 1 1 38 38 LYS N N 38 119.463 119.463 120.726 -1.263 25486 1092 1 14 . 1 1 38 38 LYS H H 38 8.029 8.029 8.184 -0.155 25486 1093 1 14 . 1 1 39 39 THR N N 39 114.995 114.995 114.929 0.066 25486 1094 1 14 . 1 1 39 39 THR H H 39 7.991 7.991 7.740 0.251 25486 1095 1 14 . 1 1 40 40 GLU N N 40 124.542 124.542 125.086 -0.544 25486 1096 1 14 . 1 1 40 40 GLU H H 40 8.428 8.428 8.467 -0.039 25486 1097 1 14 . 1 1 43 43 SER N N 43 117.719 117.719 119.531 -1.812 25486 1098 1 14 . 1 1 43 43 SER H H 43 8.926 8.926 9.235 -0.309 25486 1099 1 14 . 1 1 44 44 CYS N N 44 120.932 120.932 121.362 -0.430 25486 1100 1 14 . 1 1 44 44 CYS H H 44 8.020 8.020 8.604 -0.584 25486 1101 1 14 . 1 1 46 46 GLN N N 46 120.637 120.637 120.358 0.279 25486 1102 1 14 . 1 1 46 46 GLN H H 46 8.926 8.926 8.676 0.250 25486 1103 1 14 . 1 1 49 49 SER N N 49 116.435 116.435 115.259 1.176 25486 1104 1 14 . 1 1 49 49 SER H H 49 8.243 8.243 8.078 0.165 25486 1105 1 14 . 1 1 50 50 HIS N N 50 120.637 120.637 121.351 -0.714 25486 1106 1 14 . 1 1 50 50 HIS H H 50 8.551 8.551 8.505 0.046 25486 1107 1 14 . 1 1 54 54 GLU N N 54 121.083 121.083 120.526 0.557 25486 1108 1 14 . 1 1 54 54 GLU H H 54 8.560 8.560 8.498 0.062 25486 1109 1 14 . 1 1 55 55 LYS N N 55 120.503 120.503 120.878 -0.375 25486 1110 1 14 . 1 1 55 55 LYS H H 55 8.245 8.245 8.081 0.164 25486 1111 1 14 . 1 1 58 58 ASP N N 58 124.070 124.070 126.634 -2.564 25486 1112 1 14 . 1 1 58 58 ASP H H 58 8.451 8.451 8.327 0.124 25486 1113 1 14 . 1 1 60 60 ALA N N 60 124.605 124.605 127.431 -2.826 25486 1114 1 14 . 1 1 60 60 ALA H H 60 8.219 8.219 8.274 -0.055 25486 1115 1 14 . 1 1 61 61 LYS N N 61 120.318 120.318 121.325 -1.007 25486 1116 1 14 . 1 1 61 61 LYS H H 61 8.224 8.224 7.993 0.231 25486 1117 1 14 . 1 1 62 62 THR N N 62 115.120 115.120 118.930 -3.810 25486 1118 1 14 . 1 1 62 62 THR H H 62 8.144 8.144 8.376 -0.232 25486 1119 1 14 . 1 1 63 63 THR N N 63 116.833 116.833 119.212 -2.379 25486 1120 1 14 . 1 1 63 63 THR H H 63 8.117 8.117 8.278 -0.161 25486 1121 1 15 . 1 1 5 5 THR N N 5 121.275 121.275 116.991 4.284 25486 1122 1 15 . 1 1 5 5 THR H H 5 9.086 9.086 8.576 0.510 25486 1123 1 15 . 1 1 7 7 LEU N N 7 119.189 119.189 119.278 -0.089 25486 1124 1 15 . 1 1 7 7 LEU H H 7 7.737 7.737 7.522 0.215 25486 1125 1 15 . 1 1 9 9 HIS N N 9 117.475 117.475 116.871 0.604 25486 1126 1 15 . 1 1 9 9 HIS H H 9 8.183 8.183 7.697 0.486 25486 1127 1 15 . 1 1 10 10 ASP N N 10 119.603 119.603 123.381 -3.778 25486 1128 1 15 . 1 1 10 10 ASP H H 10 8.412 8.412 8.805 -0.393 25486 1129 1 15 . 1 1 12 12 SER N N 12 118.626 118.626 118.631 -0.005 25486 1130 1 15 . 1 1 12 12 SER H H 12 8.878 8.878 8.360 0.518 25486 1131 1 15 . 1 1 13 13 HIS N N 13 117.163 117.163 118.109 -0.946 25486 1132 1 15 . 1 1 13 13 HIS H H 13 8.637 8.637 8.156 0.481 25486 1133 1 15 . 1 1 14 14 ASP N N 14 117.460 117.460 115.983 1.477 25486 1134 1 15 . 1 1 14 14 ASP H H 14 7.361 7.361 7.559 -0.198 25486 1135 1 15 . 1 1 15 15 ARG N N 15 124.164 124.164 124.298 -0.134 25486 1136 1 15 . 1 1 15 15 ARG H H 15 9.046 9.046 8.709 0.337 25486 1137 1 15 . 1 1 16 16 HIS N N 16 116.137 116.137 111.386 4.751 25486 1138 1 15 . 1 1 16 16 HIS H H 16 8.584 8.584 7.858 0.726 25486 1139 1 15 . 1 1 17 17 SER N N 17 112.589 112.589 115.410 -2.821 25486 1140 1 15 . 1 1 17 17 SER H H 17 7.574 7.574 7.512 0.062 25486 1141 1 15 . 1 1 19 19 CYS N N 19 119.807 119.807 120.923 -1.116 25486 1142 1 15 . 1 1 19 19 CYS H H 19 9.009 9.009 8.349 0.660 25486 1143 1 15 . 1 1 21 21 GLY N N 21 110.508 110.508 107.579 2.929 25486 1144 1 15 . 1 1 21 21 GLY H H 21 7.785 7.785 7.939 -0.154 25486 1145 1 15 . 1 1 22 22 ASP N N 22 119.802 119.802 119.613 0.189 25486 1146 1 15 . 1 1 22 22 ASP H H 22 8.494 8.494 8.563 -0.069 25486 1147 1 15 . 1 1 23 23 MET N N 23 115.406 115.406 118.316 -2.910 25486 1148 1 15 . 1 1 23 23 MET H H 23 8.261 8.261 7.624 0.637 25486 1149 1 15 . 1 1 24 24 PHE N N 24 115.472 115.472 117.530 -2.058 25486 1150 1 15 . 1 1 24 24 PHE H H 24 7.299 7.299 7.772 -0.473 25486 1151 1 15 . 1 1 25 25 LYS N N 25 121.000 121.000 120.736 0.264 25486 1152 1 15 . 1 1 25 25 LYS H H 25 8.510 8.510 8.397 0.113 25486 1153 1 15 . 1 1 27 27 VAL N N 27 115.590 115.590 116.325 -0.735 25486 1154 1 15 . 1 1 27 27 VAL H H 27 9.150 9.150 9.037 0.113 25486 1155 1 15 . 1 1 28 28 CYS N N 28 123.906 123.906 125.950 -2.044 25486 1156 1 15 . 1 1 28 28 CYS H H 28 8.852 8.852 9.131 -0.279 25486 1157 1 15 . 1 1 30 30 CYS N N 30 122.610 122.610 121.618 0.992 25486 1158 1 15 . 1 1 30 30 CYS H H 30 8.580 8.580 8.803 -0.223 25486 1159 1 15 . 1 1 31 31 PHE N N 31 121.139 121.139 120.321 0.818 25486 1160 1 15 . 1 1 31 31 PHE H H 31 9.150 9.150 8.470 0.680 25486 1161 1 15 . 1 1 32 32 TYR N N 32 119.937 119.937 118.640 1.297 25486 1162 1 15 . 1 1 32 32 TYR H H 32 8.702 8.702 8.331 0.371 25486 1163 1 15 . 1 1 34 34 GLU N N 34 119.274 119.274 118.901 0.373 25486 1164 1 15 . 1 1 34 34 GLU H H 34 8.568 8.568 8.679 -0.111 25486 1165 1 15 . 1 1 35 35 GLY N N 35 109.929 109.929 106.515 3.414 25486 1166 1 15 . 1 1 35 35 GLY H H 35 8.320 8.320 8.062 0.258 25486 1167 1 15 . 1 1 36 36 GLU N N 36 119.500 119.500 119.720 -0.220 25486 1168 1 15 . 1 1 36 36 GLU H H 36 8.214 8.214 8.638 -0.424 25486 1169 1 15 . 1 1 37 37 ASP N N 37 117.588 117.588 117.738 -0.150 25486 1170 1 15 . 1 1 37 37 ASP H H 37 8.375 8.375 8.055 0.320 25486 1171 1 15 . 1 1 38 38 LYS N N 38 119.463 119.463 118.984 0.479 25486 1172 1 15 . 1 1 38 38 LYS H H 38 8.029 8.029 7.717 0.312 25486 1173 1 15 . 1 1 39 39 THR N N 39 114.995 114.995 112.231 2.764 25486 1174 1 15 . 1 1 39 39 THR H H 39 7.991 7.991 7.850 0.141 25486 1175 1 15 . 1 1 40 40 GLU N N 40 124.542 124.542 123.387 1.155 25486 1176 1 15 . 1 1 40 40 GLU H H 40 8.428 8.428 8.432 -0.004 25486 1177 1 15 . 1 1 43 43 SER N N 43 117.719 117.719 118.820 -1.101 25486 1178 1 15 . 1 1 43 43 SER H H 43 8.926 8.926 9.230 -0.304 25486 1179 1 15 . 1 1 44 44 CYS N N 44 120.932 120.932 121.265 -0.333 25486 1180 1 15 . 1 1 44 44 CYS H H 44 8.020 8.020 8.749 -0.729 25486 1181 1 15 . 1 1 46 46 GLN N N 46 120.637 120.637 120.790 -0.153 25486 1182 1 15 . 1 1 46 46 GLN H H 46 8.926 8.926 8.638 0.288 25486 1183 1 15 . 1 1 49 49 SER N N 49 116.435 116.435 119.021 -2.586 25486 1184 1 15 . 1 1 49 49 SER H H 49 8.243 8.243 8.618 -0.375 25486 1185 1 15 . 1 1 50 50 HIS N N 50 120.637 120.637 120.251 0.386 25486 1186 1 15 . 1 1 50 50 HIS H H 50 8.551 8.551 8.591 -0.040 25486 1187 1 15 . 1 1 54 54 GLU N N 54 121.083 121.083 125.646 -4.563 25486 1188 1 15 . 1 1 54 54 GLU H H 54 8.560 8.560 8.533 0.027 25486 1189 1 15 . 1 1 55 55 LYS N N 55 120.503 120.503 124.402 -3.899 25486 1190 1 15 . 1 1 55 55 LYS H H 55 8.245 8.245 8.391 -0.146 25486 1191 1 15 . 1 1 58 58 ASP N N 58 124.070 124.070 120.191 3.879 25486 1192 1 15 . 1 1 58 58 ASP H H 58 8.451 8.451 7.862 0.589 25486 1193 1 15 . 1 1 60 60 ALA N N 60 124.605 124.605 125.157 -0.552 25486 1194 1 15 . 1 1 60 60 ALA H H 60 8.219 8.219 8.547 -0.328 25486 1195 1 15 . 1 1 61 61 LYS N N 61 120.318 120.318 122.895 -2.577 25486 1196 1 15 . 1 1 61 61 LYS H H 61 8.224 8.224 8.570 -0.346 25486 1197 1 15 . 1 1 62 62 THR N N 62 115.120 115.120 114.382 0.738 25486 1198 1 15 . 1 1 62 62 THR H H 62 8.144 8.144 8.230 -0.086 25486 1199 1 15 . 1 1 63 63 THR N N 63 116.833 116.833 117.781 -0.948 25486 1200 1 15 . 1 1 63 63 THR H H 63 8.117 8.117 8.518 -0.401 25486 1201 1 16 . 1 1 5 5 THR N N 5 121.275 121.275 117.527 3.748 25486 1202 1 16 . 1 1 5 5 THR H H 5 9.086 9.086 8.529 0.557 25486 1203 1 16 . 1 1 7 7 LEU N N 7 119.189 119.189 118.875 0.314 25486 1204 1 16 . 1 1 7 7 LEU H H 7 7.737 7.737 7.859 -0.122 25486 1205 1 16 . 1 1 9 9 HIS N N 9 117.475 117.475 116.765 0.710 25486 1206 1 16 . 1 1 9 9 HIS H H 9 8.183 8.183 7.702 0.481 25486 1207 1 16 . 1 1 10 10 ASP N N 10 119.603 119.603 123.347 -3.744 25486 1208 1 16 . 1 1 10 10 ASP H H 10 8.412 8.412 8.804 -0.392 25486 1209 1 16 . 1 1 12 12 SER N N 12 118.626 118.626 117.994 0.632 25486 1210 1 16 . 1 1 12 12 SER H H 12 8.878 8.878 8.350 0.528 25486 1211 1 16 . 1 1 13 13 HIS N N 13 117.163 117.163 120.976 -3.813 25486 1212 1 16 . 1 1 13 13 HIS H H 13 8.637 8.637 8.230 0.407 25486 1213 1 16 . 1 1 14 14 ASP N N 14 117.460 117.460 114.739 2.721 25486 1214 1 16 . 1 1 14 14 ASP H H 14 7.361 7.361 7.894 -0.533 25486 1215 1 16 . 1 1 15 15 ARG N N 15 124.164 124.164 126.129 -1.965 25486 1216 1 16 . 1 1 15 15 ARG H H 15 9.046 9.046 8.701 0.345 25486 1217 1 16 . 1 1 16 16 HIS N N 16 116.137 116.137 116.921 -0.784 25486 1218 1 16 . 1 1 16 16 HIS H H 16 8.584 8.584 8.581 0.003 25486 1219 1 16 . 1 1 17 17 SER N N 17 112.589 112.589 114.591 -2.002 25486 1220 1 16 . 1 1 17 17 SER H H 17 7.574 7.574 7.848 -0.274 25486 1221 1 16 . 1 1 19 19 CYS N N 19 119.807 119.807 122.909 -3.102 25486 1222 1 16 . 1 1 19 19 CYS H H 19 9.009 9.009 8.386 0.623 25486 1223 1 16 . 1 1 21 21 GLY N N 21 110.508 110.508 108.387 2.121 25486 1224 1 16 . 1 1 21 21 GLY H H 21 7.785 7.785 8.179 -0.394 25486 1225 1 16 . 1 1 22 22 ASP N N 22 119.802 119.802 118.560 1.242 25486 1226 1 16 . 1 1 22 22 ASP H H 22 8.494 8.494 8.456 0.038 25486 1227 1 16 . 1 1 23 23 MET N N 23 115.406 115.406 117.798 -2.392 25486 1228 1 16 . 1 1 23 23 MET H H 23 8.261 8.261 7.904 0.357 25486 1229 1 16 . 1 1 24 24 PHE N N 24 115.472 115.472 117.504 -2.032 25486 1230 1 16 . 1 1 24 24 PHE H H 24 7.299 7.299 7.730 -0.431 25486 1231 1 16 . 1 1 25 25 LYS N N 25 121.000 121.000 121.558 -0.558 25486 1232 1 16 . 1 1 25 25 LYS H H 25 8.510 8.510 8.269 0.241 25486 1233 1 16 . 1 1 27 27 VAL N N 27 115.590 115.590 116.316 -0.726 25486 1234 1 16 . 1 1 27 27 VAL H H 27 9.150 9.150 9.047 0.103 25486 1235 1 16 . 1 1 28 28 CYS N N 28 123.906 123.906 125.218 -1.312 25486 1236 1 16 . 1 1 28 28 CYS H H 28 8.852 8.852 8.987 -0.135 25486 1237 1 16 . 1 1 30 30 CYS N N 30 122.610 122.610 122.604 0.006 25486 1238 1 16 . 1 1 30 30 CYS H H 30 8.580 8.580 8.864 -0.284 25486 1239 1 16 . 1 1 31 31 PHE N N 31 121.139 121.139 120.246 0.893 25486 1240 1 16 . 1 1 31 31 PHE H H 31 9.150 9.150 8.222 0.928 25486 1241 1 16 . 1 1 32 32 TYR N N 32 119.937 119.937 119.544 0.393 25486 1242 1 16 . 1 1 32 32 TYR H H 32 8.702 8.702 8.693 0.009 25486 1243 1 16 . 1 1 34 34 GLU N N 34 119.274 119.274 116.391 2.883 25486 1244 1 16 . 1 1 34 34 GLU H H 34 8.568 8.568 8.613 -0.045 25486 1245 1 16 . 1 1 35 35 GLY N N 35 109.929 109.929 105.549 4.380 25486 1246 1 16 . 1 1 35 35 GLY H H 35 8.320 8.320 8.016 0.304 25486 1247 1 16 . 1 1 36 36 GLU N N 36 119.500 119.500 121.612 -2.112 25486 1248 1 16 . 1 1 36 36 GLU H H 36 8.214 8.214 8.143 0.071 25486 1249 1 16 . 1 1 37 37 ASP N N 37 117.588 117.588 122.750 -5.162 25486 1250 1 16 . 1 1 37 37 ASP H H 37 8.375 8.375 8.715 -0.340 25486 1251 1 16 . 1 1 38 38 LYS N N 38 119.463 119.463 117.423 2.040 25486 1252 1 16 . 1 1 38 38 LYS H H 38 8.029 8.029 8.054 -0.025 25486 1253 1 16 . 1 1 39 39 THR N N 39 114.995 114.995 115.731 -0.736 25486 1254 1 16 . 1 1 39 39 THR H H 39 7.991 7.991 7.753 0.238 25486 1255 1 16 . 1 1 40 40 GLU N N 40 124.542 124.542 124.956 -0.414 25486 1256 1 16 . 1 1 40 40 GLU H H 40 8.428 8.428 8.368 0.060 25486 1257 1 16 . 1 1 43 43 SER N N 43 117.719 117.719 118.736 -1.017 25486 1258 1 16 . 1 1 43 43 SER H H 43 8.926 8.926 9.193 -0.267 25486 1259 1 16 . 1 1 44 44 CYS N N 44 120.932 120.932 121.017 -0.085 25486 1260 1 16 . 1 1 44 44 CYS H H 44 8.020 8.020 8.678 -0.658 25486 1261 1 16 . 1 1 46 46 GLN N N 46 120.637 120.637 120.947 -0.310 25486 1262 1 16 . 1 1 46 46 GLN H H 46 8.926 8.926 8.643 0.283 25486 1263 1 16 . 1 1 49 49 SER N N 49 116.435 116.435 115.207 1.228 25486 1264 1 16 . 1 1 49 49 SER H H 49 8.243 8.243 8.225 0.018 25486 1265 1 16 . 1 1 50 50 HIS N N 50 120.637 120.637 119.945 0.692 25486 1266 1 16 . 1 1 50 50 HIS H H 50 8.551 8.551 8.630 -0.079 25486 1267 1 16 . 1 1 54 54 GLU N N 54 121.083 121.083 121.866 -0.783 25486 1268 1 16 . 1 1 54 54 GLU H H 54 8.560 8.560 8.446 0.114 25486 1269 1 16 . 1 1 55 55 LYS N N 55 120.503 120.503 121.628 -1.125 25486 1270 1 16 . 1 1 55 55 LYS H H 55 8.245 8.245 8.134 0.111 25486 1271 1 16 . 1 1 58 58 ASP N N 58 124.070 124.070 122.013 2.057 25486 1272 1 16 . 1 1 58 58 ASP H H 58 8.451 8.451 8.100 0.351 25486 1273 1 16 . 1 1 60 60 ALA N N 60 124.605 124.605 127.982 -3.377 25486 1274 1 16 . 1 1 60 60 ALA H H 60 8.219 8.219 8.360 -0.141 25486 1275 1 16 . 1 1 61 61 LYS N N 61 120.318 120.318 120.944 -0.626 25486 1276 1 16 . 1 1 61 61 LYS H H 61 8.224 8.224 8.295 -0.071 25486 1277 1 16 . 1 1 62 62 THR N N 62 115.120 115.120 116.315 -1.195 25486 1278 1 16 . 1 1 62 62 THR H H 62 8.144 8.144 8.203 -0.059 25486 1279 1 16 . 1 1 63 63 THR N N 63 116.833 116.833 117.802 -0.969 25486 1280 1 16 . 1 1 63 63 THR H H 63 8.117 8.117 8.241 -0.124 25486 1281 1 17 . 1 1 5 5 THR N N 5 121.275 121.275 117.249 4.026 25486 1282 1 17 . 1 1 5 5 THR H H 5 9.086 9.086 8.513 0.573 25486 1283 1 17 . 1 1 7 7 LEU N N 7 119.189 119.189 118.999 0.190 25486 1284 1 17 . 1 1 7 7 LEU H H 7 7.737 7.737 7.742 -0.005 25486 1285 1 17 . 1 1 9 9 HIS N N 9 117.475 117.475 116.794 0.681 25486 1286 1 17 . 1 1 9 9 HIS H H 9 8.183 8.183 7.715 0.468 25486 1287 1 17 . 1 1 10 10 ASP N N 10 119.603 119.603 123.625 -4.022 25486 1288 1 17 . 1 1 10 10 ASP H H 10 8.412 8.412 8.844 -0.432 25486 1289 1 17 . 1 1 12 12 SER N N 12 118.626 118.626 118.072 0.554 25486 1290 1 17 . 1 1 12 12 SER H H 12 8.878 8.878 8.075 0.803 25486 1291 1 17 . 1 1 13 13 HIS N N 13 117.163 117.163 118.843 -1.680 25486 1292 1 17 . 1 1 13 13 HIS H H 13 8.637 8.637 8.051 0.586 25486 1293 1 17 . 1 1 14 14 ASP N N 14 117.460 117.460 116.514 0.946 25486 1294 1 17 . 1 1 14 14 ASP H H 14 7.361 7.361 7.681 -0.320 25486 1295 1 17 . 1 1 15 15 ARG N N 15 124.164 124.164 123.994 0.170 25486 1296 1 17 . 1 1 15 15 ARG H H 15 9.046 9.046 8.560 0.486 25486 1297 1 17 . 1 1 16 16 HIS N N 16 116.137 116.137 112.008 4.129 25486 1298 1 17 . 1 1 16 16 HIS H H 16 8.584 8.584 7.776 0.808 25486 1299 1 17 . 1 1 17 17 SER N N 17 112.589 112.589 116.547 -3.958 25486 1300 1 17 . 1 1 17 17 SER H H 17 7.574 7.574 7.482 0.092 25486 1301 1 17 . 1 1 19 19 CYS N N 19 119.807 119.807 124.496 -4.689 25486 1302 1 17 . 1 1 19 19 CYS H H 19 9.009 9.009 8.296 0.713 25486 1303 1 17 . 1 1 21 21 GLY N N 21 110.508 110.508 108.727 1.781 25486 1304 1 17 . 1 1 21 21 GLY H H 21 7.785 7.785 8.077 -0.292 25486 1305 1 17 . 1 1 22 22 ASP N N 22 119.802 119.802 118.824 0.978 25486 1306 1 17 . 1 1 22 22 ASP H H 22 8.494 8.494 8.399 0.095 25486 1307 1 17 . 1 1 23 23 MET N N 23 115.406 115.406 118.207 -2.801 25486 1308 1 17 . 1 1 23 23 MET H H 23 8.261 8.261 7.978 0.283 25486 1309 1 17 . 1 1 24 24 PHE N N 24 115.472 115.472 119.047 -3.575 25486 1310 1 17 . 1 1 24 24 PHE H H 24 7.299 7.299 7.700 -0.401 25486 1311 1 17 . 1 1 25 25 LYS N N 25 121.000 121.000 122.488 -1.488 25486 1312 1 17 . 1 1 25 25 LYS H H 25 8.510 8.510 7.161 1.349 25486 1313 1 17 . 1 1 27 27 VAL N N 27 115.590 115.590 116.429 -0.839 25486 1314 1 17 . 1 1 27 27 VAL H H 27 9.150 9.150 8.722 0.428 25486 1315 1 17 . 1 1 28 28 CYS N N 28 123.906 123.906 120.464 3.442 25486 1316 1 17 . 1 1 28 28 CYS H H 28 8.852 8.852 8.509 0.343 25486 1317 1 17 . 1 1 30 30 CYS N N 30 122.610 122.610 122.878 -0.268 25486 1318 1 17 . 1 1 30 30 CYS H H 30 8.580 8.580 8.878 -0.298 25486 1319 1 17 . 1 1 31 31 PHE N N 31 121.139 121.139 120.526 0.613 25486 1320 1 17 . 1 1 31 31 PHE H H 31 9.150 9.150 8.295 0.855 25486 1321 1 17 . 1 1 32 32 TYR N N 32 119.937 119.937 118.723 1.214 25486 1322 1 17 . 1 1 32 32 TYR H H 32 8.702 8.702 8.577 0.125 25486 1323 1 17 . 1 1 34 34 GLU N N 34 119.274 119.274 118.447 0.827 25486 1324 1 17 . 1 1 34 34 GLU H H 34 8.568 8.568 8.809 -0.241 25486 1325 1 17 . 1 1 35 35 GLY N N 35 109.929 109.929 105.571 4.358 25486 1326 1 17 . 1 1 35 35 GLY H H 35 8.320 8.320 8.140 0.180 25486 1327 1 17 . 1 1 36 36 GLU N N 36 119.500 119.500 118.946 0.554 25486 1328 1 17 . 1 1 36 36 GLU H H 36 8.214 8.214 8.600 -0.386 25486 1329 1 17 . 1 1 37 37 ASP N N 37 117.588 117.588 117.806 -0.218 25486 1330 1 17 . 1 1 37 37 ASP H H 37 8.375 8.375 8.012 0.363 25486 1331 1 17 . 1 1 38 38 LYS N N 38 119.463 119.463 118.646 0.817 25486 1332 1 17 . 1 1 38 38 LYS H H 38 8.029 8.029 7.646 0.383 25486 1333 1 17 . 1 1 39 39 THR N N 39 114.995 114.995 112.309 2.686 25486 1334 1 17 . 1 1 39 39 THR H H 39 7.991 7.991 7.960 0.031 25486 1335 1 17 . 1 1 40 40 GLU N N 40 124.542 124.542 122.694 1.848 25486 1336 1 17 . 1 1 40 40 GLU H H 40 8.428 8.428 8.330 0.098 25486 1337 1 17 . 1 1 43 43 SER N N 43 117.719 117.719 119.192 -1.473 25486 1338 1 17 . 1 1 43 43 SER H H 43 8.926 8.926 9.141 -0.215 25486 1339 1 17 . 1 1 44 44 CYS N N 44 120.932 120.932 121.405 -0.473 25486 1340 1 17 . 1 1 44 44 CYS H H 44 8.020 8.020 8.691 -0.671 25486 1341 1 17 . 1 1 46 46 GLN N N 46 120.637 120.637 120.963 -0.326 25486 1342 1 17 . 1 1 46 46 GLN H H 46 8.926 8.926 8.863 0.063 25486 1343 1 17 . 1 1 49 49 SER N N 49 116.435 116.435 116.716 -0.281 25486 1344 1 17 . 1 1 49 49 SER H H 49 8.243 8.243 8.393 -0.150 25486 1345 1 17 . 1 1 50 50 HIS N N 50 120.637 120.637 120.833 -0.196 25486 1346 1 17 . 1 1 50 50 HIS H H 50 8.551 8.551 8.070 0.481 25486 1347 1 17 . 1 1 54 54 GLU N N 54 121.083 121.083 120.042 1.041 25486 1348 1 17 . 1 1 54 54 GLU H H 54 8.560 8.560 8.694 -0.134 25486 1349 1 17 . 1 1 55 55 LYS N N 55 120.503 120.503 119.335 1.168 25486 1350 1 17 . 1 1 55 55 LYS H H 55 8.245 8.245 7.707 0.538 25486 1351 1 17 . 1 1 58 58 ASP N N 58 124.070 124.070 122.022 2.048 25486 1352 1 17 . 1 1 58 58 ASP H H 58 8.451 8.451 8.291 0.160 25486 1353 1 17 . 1 1 60 60 ALA N N 60 124.605 124.605 124.085 0.520 25486 1354 1 17 . 1 1 60 60 ALA H H 60 8.219 8.219 8.274 -0.055 25486 1355 1 17 . 1 1 61 61 LYS N N 61 120.318 120.318 121.383 -1.065 25486 1356 1 17 . 1 1 61 61 LYS H H 61 8.224 8.224 8.502 -0.278 25486 1357 1 17 . 1 1 62 62 THR N N 62 115.120 115.120 114.655 0.465 25486 1358 1 17 . 1 1 62 62 THR H H 62 8.144 8.144 8.008 0.136 25486 1359 1 17 . 1 1 63 63 THR N N 63 116.833 116.833 116.360 0.473 25486 1360 1 17 . 1 1 63 63 THR H H 63 8.117 8.117 8.599 -0.482 25486 1361 1 18 . 1 1 5 5 THR N N 5 121.275 121.275 117.196 4.079 25486 1362 1 18 . 1 1 5 5 THR H H 5 9.086 9.086 8.523 0.563 25486 1363 1 18 . 1 1 7 7 LEU N N 7 119.189 119.189 119.451 -0.262 25486 1364 1 18 . 1 1 7 7 LEU H H 7 7.737 7.737 7.833 -0.096 25486 1365 1 18 . 1 1 9 9 HIS N N 9 117.475 117.475 117.060 0.415 25486 1366 1 18 . 1 1 9 9 HIS H H 9 8.183 8.183 7.630 0.553 25486 1367 1 18 . 1 1 10 10 ASP N N 10 119.603 119.603 123.534 -3.931 25486 1368 1 18 . 1 1 10 10 ASP H H 10 8.412 8.412 8.779 -0.367 25486 1369 1 18 . 1 1 12 12 SER N N 12 118.626 118.626 118.328 0.298 25486 1370 1 18 . 1 1 12 12 SER H H 12 8.878 8.878 8.537 0.341 25486 1371 1 18 . 1 1 13 13 HIS N N 13 117.163 117.163 117.499 -0.336 25486 1372 1 18 . 1 1 13 13 HIS H H 13 8.637 8.637 8.156 0.481 25486 1373 1 18 . 1 1 14 14 ASP N N 14 117.460 117.460 116.198 1.262 25486 1374 1 18 . 1 1 14 14 ASP H H 14 7.361 7.361 7.603 -0.242 25486 1375 1 18 . 1 1 15 15 ARG N N 15 124.164 124.164 123.654 0.510 25486 1376 1 18 . 1 1 15 15 ARG H H 15 9.046 9.046 8.548 0.498 25486 1377 1 18 . 1 1 16 16 HIS N N 16 116.137 116.137 110.318 5.819 25486 1378 1 18 . 1 1 16 16 HIS H H 16 8.584 8.584 7.768 0.816 25486 1379 1 18 . 1 1 17 17 SER N N 17 112.589 112.589 115.877 -3.288 25486 1380 1 18 . 1 1 17 17 SER H H 17 7.574 7.574 7.489 0.085 25486 1381 1 18 . 1 1 19 19 CYS N N 19 119.807 119.807 124.117 -4.310 25486 1382 1 18 . 1 1 19 19 CYS H H 19 9.009 9.009 8.466 0.543 25486 1383 1 18 . 1 1 21 21 GLY N N 21 110.508 110.508 107.717 2.791 25486 1384 1 18 . 1 1 21 21 GLY H H 21 7.785 7.785 8.219 -0.434 25486 1385 1 18 . 1 1 22 22 ASP N N 22 119.802 119.802 119.051 0.751 25486 1386 1 18 . 1 1 22 22 ASP H H 22 8.494 8.494 8.427 0.067 25486 1387 1 18 . 1 1 23 23 MET N N 23 115.406 115.406 117.744 -2.338 25486 1388 1 18 . 1 1 23 23 MET H H 23 8.261 8.261 7.711 0.550 25486 1389 1 18 . 1 1 24 24 PHE N N 24 115.472 115.472 118.376 -2.904 25486 1390 1 18 . 1 1 24 24 PHE H H 24 7.299 7.299 7.821 -0.522 25486 1391 1 18 . 1 1 25 25 LYS N N 25 121.000 121.000 122.726 -1.726 25486 1392 1 18 . 1 1 25 25 LYS H H 25 8.510 8.510 8.519 -0.009 25486 1393 1 18 . 1 1 27 27 VAL N N 27 115.590 115.590 115.687 -0.097 25486 1394 1 18 . 1 1 27 27 VAL H H 27 9.150 9.150 8.987 0.163 25486 1395 1 18 . 1 1 28 28 CYS N N 28 123.906 123.906 126.946 -3.040 25486 1396 1 18 . 1 1 28 28 CYS H H 28 8.852 8.852 9.147 -0.295 25486 1397 1 18 . 1 1 30 30 CYS N N 30 122.610 122.610 120.877 1.733 25486 1398 1 18 . 1 1 30 30 CYS H H 30 8.580 8.580 8.715 -0.135 25486 1399 1 18 . 1 1 31 31 PHE N N 31 121.139 121.139 121.129 0.010 25486 1400 1 18 . 1 1 31 31 PHE H H 31 9.150 9.150 8.676 0.474 25486 1401 1 18 . 1 1 32 32 TYR N N 32 119.937 119.937 118.154 1.783 25486 1402 1 18 . 1 1 32 32 TYR H H 32 8.702 8.702 8.564 0.138 25486 1403 1 18 . 1 1 34 34 GLU N N 34 119.274 119.274 116.175 3.099 25486 1404 1 18 . 1 1 34 34 GLU H H 34 8.568 8.568 8.686 -0.118 25486 1405 1 18 . 1 1 35 35 GLY N N 35 109.929 109.929 106.870 3.059 25486 1406 1 18 . 1 1 35 35 GLY H H 35 8.320 8.320 8.320 0.000 25486 1407 1 18 . 1 1 36 36 GLU N N 36 119.500 119.500 122.992 -3.492 25486 1408 1 18 . 1 1 36 36 GLU H H 36 8.214 8.214 8.410 -0.196 25486 1409 1 18 . 1 1 37 37 ASP N N 37 117.588 117.588 126.153 -8.565 25486 1410 1 18 . 1 1 37 37 ASP H H 37 8.375 8.375 8.796 -0.421 25486 1411 1 18 . 1 1 38 38 LYS N N 38 119.463 119.463 119.908 -0.445 25486 1412 1 18 . 1 1 38 38 LYS H H 38 8.029 8.029 7.997 0.032 25486 1413 1 18 . 1 1 39 39 THR N N 39 114.995 114.995 114.113 0.882 25486 1414 1 18 . 1 1 39 39 THR H H 39 7.991 7.991 7.721 0.270 25486 1415 1 18 . 1 1 40 40 GLU N N 40 124.542 124.542 124.770 -0.228 25486 1416 1 18 . 1 1 40 40 GLU H H 40 8.428 8.428 8.345 0.083 25486 1417 1 18 . 1 1 43 43 SER N N 43 117.719 117.719 118.814 -1.095 25486 1418 1 18 . 1 1 43 43 SER H H 43 8.926 8.926 9.276 -0.350 25486 1419 1 18 . 1 1 44 44 CYS N N 44 120.932 120.932 121.084 -0.152 25486 1420 1 18 . 1 1 44 44 CYS H H 44 8.020 8.020 8.696 -0.676 25486 1421 1 18 . 1 1 46 46 GLN N N 46 120.637 120.637 120.334 0.303 25486 1422 1 18 . 1 1 46 46 GLN H H 46 8.926 8.926 8.644 0.282 25486 1423 1 18 . 1 1 49 49 SER N N 49 116.435 116.435 121.546 -5.111 25486 1424 1 18 . 1 1 49 49 SER H H 49 8.243 8.243 8.882 -0.639 25486 1425 1 18 . 1 1 50 50 HIS N N 50 120.637 120.637 123.764 -3.127 25486 1426 1 18 . 1 1 50 50 HIS H H 50 8.551 8.551 8.162 0.389 25486 1427 1 18 . 1 1 54 54 GLU N N 54 121.083 121.083 119.869 1.214 25486 1428 1 18 . 1 1 54 54 GLU H H 54 8.560 8.560 8.423 0.137 25486 1429 1 18 . 1 1 55 55 LYS N N 55 120.503 120.503 119.706 0.797 25486 1430 1 18 . 1 1 55 55 LYS H H 55 8.245 8.245 8.051 0.194 25486 1431 1 18 . 1 1 58 58 ASP N N 58 124.070 124.070 123.251 0.819 25486 1432 1 18 . 1 1 58 58 ASP H H 58 8.451 8.451 8.417 0.034 25486 1433 1 18 . 1 1 60 60 ALA N N 60 124.605 124.605 123.625 0.980 25486 1434 1 18 . 1 1 60 60 ALA H H 60 8.219 8.219 8.146 0.073 25486 1435 1 18 . 1 1 61 61 LYS N N 61 120.318 120.318 123.719 -3.401 25486 1436 1 18 . 1 1 61 61 LYS H H 61 8.224 8.224 8.284 -0.060 25486 1437 1 18 . 1 1 62 62 THR N N 62 115.120 115.120 117.202 -2.082 25486 1438 1 18 . 1 1 62 62 THR H H 62 8.144 8.144 8.346 -0.202 25486 1439 1 18 . 1 1 63 63 THR N N 63 116.833 116.833 118.864 -2.031 25486 1440 1 18 . 1 1 63 63 THR H H 63 8.117 8.117 8.579 -0.462 25486 1441 1 19 . 1 1 5 5 THR N N 5 121.275 121.275 117.555 3.720 25486 1442 1 19 . 1 1 5 5 THR H H 5 9.086 9.086 8.550 0.536 25486 1443 1 19 . 1 1 7 7 LEU N N 7 119.189 119.189 119.427 -0.238 25486 1444 1 19 . 1 1 7 7 LEU H H 7 7.737 7.737 7.583 0.154 25486 1445 1 19 . 1 1 9 9 HIS N N 9 117.475 117.475 116.991 0.484 25486 1446 1 19 . 1 1 9 9 HIS H H 9 8.183 8.183 7.653 0.530 25486 1447 1 19 . 1 1 10 10 ASP N N 10 119.603 119.603 123.643 -4.040 25486 1448 1 19 . 1 1 10 10 ASP H H 10 8.412 8.412 8.787 -0.375 25486 1449 1 19 . 1 1 12 12 SER N N 12 118.626 118.626 118.340 0.286 25486 1450 1 19 . 1 1 12 12 SER H H 12 8.878 8.878 8.351 0.527 25486 1451 1 19 . 1 1 13 13 HIS N N 13 117.163 117.163 118.665 -1.502 25486 1452 1 19 . 1 1 13 13 HIS H H 13 8.637 8.637 7.885 0.752 25486 1453 1 19 . 1 1 14 14 ASP N N 14 117.460 117.460 117.252 0.208 25486 1454 1 19 . 1 1 14 14 ASP H H 14 7.361 7.361 7.830 -0.469 25486 1455 1 19 . 1 1 15 15 ARG N N 15 124.164 124.164 123.707 0.457 25486 1456 1 19 . 1 1 15 15 ARG H H 15 9.046 9.046 8.728 0.318 25486 1457 1 19 . 1 1 16 16 HIS N N 16 116.137 116.137 114.558 1.579 25486 1458 1 19 . 1 1 16 16 HIS H H 16 8.584 8.584 8.419 0.165 25486 1459 1 19 . 1 1 17 17 SER N N 17 112.589 112.589 114.888 -2.299 25486 1460 1 19 . 1 1 17 17 SER H H 17 7.574 7.574 7.971 -0.397 25486 1461 1 19 . 1 1 19 19 CYS N N 19 119.807 119.807 121.577 -1.770 25486 1462 1 19 . 1 1 19 19 CYS H H 19 9.009 9.009 8.396 0.613 25486 1463 1 19 . 1 1 21 21 GLY N N 21 110.508 110.508 108.182 2.326 25486 1464 1 19 . 1 1 21 21 GLY H H 21 7.785 7.785 7.764 0.021 25486 1465 1 19 . 1 1 22 22 ASP N N 22 119.802 119.802 119.617 0.185 25486 1466 1 19 . 1 1 22 22 ASP H H 22 8.494 8.494 8.624 -0.130 25486 1467 1 19 . 1 1 23 23 MET N N 23 115.406 115.406 115.151 0.255 25486 1468 1 19 . 1 1 23 23 MET H H 23 8.261 8.261 7.735 0.526 25486 1469 1 19 . 1 1 24 24 PHE N N 24 115.472 115.472 121.609 -6.137 25486 1470 1 19 . 1 1 24 24 PHE H H 24 7.299 7.299 7.655 -0.356 25486 1471 1 19 . 1 1 25 25 LYS N N 25 121.000 121.000 123.545 -2.545 25486 1472 1 19 . 1 1 25 25 LYS H H 25 8.510 8.510 8.600 -0.090 25486 1473 1 19 . 1 1 27 27 VAL N N 27 115.590 115.590 116.209 -0.619 25486 1474 1 19 . 1 1 27 27 VAL H H 27 9.150 9.150 9.075 0.075 25486 1475 1 19 . 1 1 28 28 CYS N N 28 123.906 123.906 125.827 -1.921 25486 1476 1 19 . 1 1 28 28 CYS H H 28 8.852 8.852 9.193 -0.341 25486 1477 1 19 . 1 1 30 30 CYS N N 30 122.610 122.610 122.217 0.393 25486 1478 1 19 . 1 1 30 30 CYS H H 30 8.580 8.580 8.797 -0.217 25486 1479 1 19 . 1 1 31 31 PHE N N 31 121.139 121.139 120.415 0.724 25486 1480 1 19 . 1 1 31 31 PHE H H 31 9.150 9.150 8.473 0.677 25486 1481 1 19 . 1 1 32 32 TYR N N 32 119.937 119.937 117.804 2.133 25486 1482 1 19 . 1 1 32 32 TYR H H 32 8.702 8.702 8.500 0.202 25486 1483 1 19 . 1 1 34 34 GLU N N 34 119.274 119.274 117.502 1.772 25486 1484 1 19 . 1 1 34 34 GLU H H 34 8.568 8.568 8.496 0.072 25486 1485 1 19 . 1 1 35 35 GLY N N 35 109.929 109.929 107.112 2.817 25486 1486 1 19 . 1 1 35 35 GLY H H 35 8.320 8.320 7.665 0.655 25486 1487 1 19 . 1 1 36 36 GLU N N 36 119.500 119.500 118.451 1.049 25486 1488 1 19 . 1 1 36 36 GLU H H 36 8.214 8.214 8.316 -0.102 25486 1489 1 19 . 1 1 37 37 ASP N N 37 117.588 117.588 120.651 -3.063 25486 1490 1 19 . 1 1 37 37 ASP H H 37 8.375 8.375 8.460 -0.085 25486 1491 1 19 . 1 1 38 38 LYS N N 38 119.463 119.463 118.731 0.732 25486 1492 1 19 . 1 1 38 38 LYS H H 38 8.029 8.029 7.544 0.485 25486 1493 1 19 . 1 1 39 39 THR N N 39 114.995 114.995 113.531 1.464 25486 1494 1 19 . 1 1 39 39 THR H H 39 7.991 7.991 8.037 -0.046 25486 1495 1 19 . 1 1 40 40 GLU N N 40 124.542 124.542 120.080 4.462 25486 1496 1 19 . 1 1 40 40 GLU H H 40 8.428 8.428 8.426 0.002 25486 1497 1 19 . 1 1 43 43 SER N N 43 117.719 117.719 119.519 -1.800 25486 1498 1 19 . 1 1 43 43 SER H H 43 8.926 8.926 9.200 -0.274 25486 1499 1 19 . 1 1 44 44 CYS N N 44 120.932 120.932 121.336 -0.404 25486 1500 1 19 . 1 1 44 44 CYS H H 44 8.020 8.020 8.730 -0.710 25486 1501 1 19 . 1 1 46 46 GLN N N 46 120.637 120.637 120.555 0.082 25486 1502 1 19 . 1 1 46 46 GLN H H 46 8.926 8.926 8.646 0.280 25486 1503 1 19 . 1 1 49 49 SER N N 49 116.435 116.435 114.790 1.645 25486 1504 1 19 . 1 1 49 49 SER H H 49 8.243 8.243 8.333 -0.090 25486 1505 1 19 . 1 1 50 50 HIS N N 50 120.637 120.637 119.469 1.168 25486 1506 1 19 . 1 1 50 50 HIS H H 50 8.551 8.551 7.649 0.902 25486 1507 1 19 . 1 1 54 54 GLU N N 54 121.083 121.083 120.628 0.455 25486 1508 1 19 . 1 1 54 54 GLU H H 54 8.560 8.560 8.437 0.123 25486 1509 1 19 . 1 1 55 55 LYS N N 55 120.503 120.503 125.901 -5.398 25486 1510 1 19 . 1 1 55 55 LYS H H 55 8.245 8.245 8.301 -0.056 25486 1511 1 19 . 1 1 58 58 ASP N N 58 124.070 124.070 127.982 -3.912 25486 1512 1 19 . 1 1 58 58 ASP H H 58 8.451 8.451 8.452 -0.001 25486 1513 1 19 . 1 1 60 60 ALA N N 60 124.605 124.605 126.786 -2.181 25486 1514 1 19 . 1 1 60 60 ALA H H 60 8.219 8.219 8.374 -0.155 25486 1515 1 19 . 1 1 61 61 LYS N N 61 120.318 120.318 119.123 1.195 25486 1516 1 19 . 1 1 61 61 LYS H H 61 8.224 8.224 8.365 -0.141 25486 1517 1 19 . 1 1 62 62 THR N N 62 115.120 115.120 113.745 1.375 25486 1518 1 19 . 1 1 62 62 THR H H 62 8.144 8.144 8.304 -0.160 25486 1519 1 19 . 1 1 63 63 THR N N 63 116.833 116.833 116.679 0.154 25486 1520 1 19 . 1 1 63 63 THR H H 63 8.117 8.117 8.360 -0.243 25486 1521 1 20 . 1 1 5 5 THR N N 5 121.275 121.275 117.239 4.036 25486 1522 1 20 . 1 1 5 5 THR H H 5 9.086 9.086 8.561 0.525 25486 1523 1 20 . 1 1 7 7 LEU N N 7 119.189 119.189 119.266 -0.077 25486 1524 1 20 . 1 1 7 7 LEU H H 7 7.737 7.737 7.546 0.191 25486 1525 1 20 . 1 1 9 9 HIS N N 9 117.475 117.475 116.580 0.895 25486 1526 1 20 . 1 1 9 9 HIS H H 9 8.183 8.183 7.729 0.454 25486 1527 1 20 . 1 1 10 10 ASP N N 10 119.603 119.603 123.255 -3.652 25486 1528 1 20 . 1 1 10 10 ASP H H 10 8.412 8.412 8.786 -0.374 25486 1529 1 20 . 1 1 12 12 SER N N 12 118.626 118.626 118.900 -0.274 25486 1530 1 20 . 1 1 12 12 SER H H 12 8.878 8.878 8.446 0.432 25486 1531 1 20 . 1 1 13 13 HIS N N 13 117.163 117.163 117.624 -0.461 25486 1532 1 20 . 1 1 13 13 HIS H H 13 8.637 8.637 8.322 0.315 25486 1533 1 20 . 1 1 14 14 ASP N N 14 117.460 117.460 117.248 0.212 25486 1534 1 20 . 1 1 14 14 ASP H H 14 7.361 7.361 7.831 -0.470 25486 1535 1 20 . 1 1 15 15 ARG N N 15 124.164 124.164 123.746 0.418 25486 1536 1 20 . 1 1 15 15 ARG H H 15 9.046 9.046 8.784 0.262 25486 1537 1 20 . 1 1 16 16 HIS N N 16 116.137 116.137 114.292 1.845 25486 1538 1 20 . 1 1 16 16 HIS H H 16 8.584 8.584 8.278 0.306 25486 1539 1 20 . 1 1 17 17 SER N N 17 112.589 112.589 115.479 -2.890 25486 1540 1 20 . 1 1 17 17 SER H H 17 7.574 7.574 7.857 -0.283 25486 1541 1 20 . 1 1 19 19 CYS N N 19 119.807 119.807 120.329 -0.522 25486 1542 1 20 . 1 1 19 19 CYS H H 19 9.009 9.009 8.368 0.641 25486 1543 1 20 . 1 1 21 21 GLY N N 21 110.508 110.508 108.445 2.063 25486 1544 1 20 . 1 1 21 21 GLY H H 21 7.785 7.785 7.897 -0.112 25486 1545 1 20 . 1 1 22 22 ASP N N 22 119.802 119.802 119.838 -0.036 25486 1546 1 20 . 1 1 22 22 ASP H H 22 8.494 8.494 8.410 0.084 25486 1547 1 20 . 1 1 23 23 MET N N 23 115.406 115.406 117.744 -2.338 25486 1548 1 20 . 1 1 23 23 MET H H 23 8.261 8.261 7.596 0.665 25486 1549 1 20 . 1 1 24 24 PHE N N 24 115.472 115.472 117.919 -2.447 25486 1550 1 20 . 1 1 24 24 PHE H H 24 7.299 7.299 7.637 -0.338 25486 1551 1 20 . 1 1 25 25 LYS N N 25 121.000 121.000 122.427 -1.427 25486 1552 1 20 . 1 1 25 25 LYS H H 25 8.510 8.510 7.487 1.023 25486 1553 1 20 . 1 1 27 27 VAL N N 27 115.590 115.590 117.019 -1.429 25486 1554 1 20 . 1 1 27 27 VAL H H 27 9.150 9.150 9.165 -0.015 25486 1555 1 20 . 1 1 28 28 CYS N N 28 123.906 123.906 125.799 -1.893 25486 1556 1 20 . 1 1 28 28 CYS H H 28 8.852 8.852 9.025 -0.173 25486 1557 1 20 . 1 1 30 30 CYS N N 30 122.610 122.610 122.393 0.217 25486 1558 1 20 . 1 1 30 30 CYS H H 30 8.580 8.580 8.848 -0.268 25486 1559 1 20 . 1 1 31 31 PHE N N 31 121.139 121.139 121.084 0.055 25486 1560 1 20 . 1 1 31 31 PHE H H 31 9.150 9.150 8.309 0.841 25486 1561 1 20 . 1 1 32 32 TYR N N 32 119.937 119.937 118.412 1.525 25486 1562 1 20 . 1 1 32 32 TYR H H 32 8.702 8.702 8.677 0.025 25486 1563 1 20 . 1 1 34 34 GLU N N 34 119.274 119.274 116.820 2.454 25486 1564 1 20 . 1 1 34 34 GLU H H 34 8.568 8.568 8.733 -0.165 25486 1565 1 20 . 1 1 35 35 GLY N N 35 109.929 109.929 107.407 2.522 25486 1566 1 20 . 1 1 35 35 GLY H H 35 8.320 8.320 8.275 0.045 25486 1567 1 20 . 1 1 36 36 GLU N N 36 119.500 119.500 123.320 -3.820 25486 1568 1 20 . 1 1 36 36 GLU H H 36 8.214 8.214 7.862 0.352 25486 1569 1 20 . 1 1 37 37 ASP N N 37 117.588 117.588 118.513 -0.925 25486 1570 1 20 . 1 1 37 37 ASP H H 37 8.375 8.375 8.739 -0.364 25486 1571 1 20 . 1 1 38 38 LYS N N 38 119.463 119.463 119.602 -0.139 25486 1572 1 20 . 1 1 38 38 LYS H H 38 8.029 8.029 7.544 0.485 25486 1573 1 20 . 1 1 39 39 THR N N 39 114.995 114.995 114.448 0.547 25486 1574 1 20 . 1 1 39 39 THR H H 39 7.991 7.991 8.072 -0.081 25486 1575 1 20 . 1 1 40 40 GLU N N 40 124.542 124.542 121.087 3.455 25486 1576 1 20 . 1 1 40 40 GLU H H 40 8.428 8.428 8.480 -0.052 25486 1577 1 20 . 1 1 43 43 SER N N 43 117.719 117.719 118.765 -1.046 25486 1578 1 20 . 1 1 43 43 SER H H 43 8.926 8.926 9.196 -0.270 25486 1579 1 20 . 1 1 44 44 CYS N N 44 120.932 120.932 121.256 -0.324 25486 1580 1 20 . 1 1 44 44 CYS H H 44 8.020 8.020 8.694 -0.674 25486 1581 1 20 . 1 1 46 46 GLN N N 46 120.637 120.637 120.353 0.284 25486 1582 1 20 . 1 1 46 46 GLN H H 46 8.926 8.926 8.716 0.210 25486 1583 1 20 . 1 1 49 49 SER N N 49 116.435 116.435 117.161 -0.726 25486 1584 1 20 . 1 1 49 49 SER H H 49 8.243 8.243 7.992 0.251 25486 1585 1 20 . 1 1 50 50 HIS N N 50 120.637 120.637 120.476 0.161 25486 1586 1 20 . 1 1 50 50 HIS H H 50 8.551 8.551 8.914 -0.363 25486 1587 1 20 . 1 1 54 54 GLU N N 54 121.083 121.083 120.936 0.147 25486 1588 1 20 . 1 1 54 54 GLU H H 54 8.560 8.560 8.398 0.162 25486 1589 1 20 . 1 1 55 55 LYS N N 55 120.503 120.503 118.304 2.199 25486 1590 1 20 . 1 1 55 55 LYS H H 55 8.245 8.245 7.744 0.501 25486 1591 1 20 . 1 1 58 58 ASP N N 58 124.070 124.070 130.052 -5.982 25486 1592 1 20 . 1 1 58 58 ASP H H 58 8.451 8.451 8.542 -0.091 25486 1593 1 20 . 1 1 60 60 ALA N N 60 124.605 124.605 126.841 -2.236 25486 1594 1 20 . 1 1 60 60 ALA H H 60 8.219 8.219 8.427 -0.208 25486 1595 1 20 . 1 1 61 61 LYS N N 61 120.318 120.318 121.503 -1.185 25486 1596 1 20 . 1 1 61 61 LYS H H 61 8.224 8.224 8.548 -0.324 25486 1597 1 20 . 1 1 62 62 THR N N 62 115.120 115.120 119.170 -4.050 25486 1598 1 20 . 1 1 62 62 THR H H 62 8.144 8.144 8.524 -0.380 25486 1599 1 20 . 1 1 63 63 THR N N 63 116.833 116.833 120.219 -3.386 25486 1600 1 20 . 1 1 63 63 THR H H 63 8.117 8.117 8.377 -0.260 25486 stop_ loop_ _SPARTA_output.Data_ID _SPARTA_output.Entity_delta_chem_shifts_ID _SPARTA_output.Conformer_ID _SPARTA_output.Data_type _SPARTA_output.Data_atom _SPARTA_output.Data_num_shifts _SPARTA_output.Data_value _SPARTA_output.Data_low_range _SPARTA_output.Data_high_range _SPARTA_output.Entry_ID 1 1 1 "Average Difference" N 40 2.209 0.038 2.237 25486 2 1 1 "Average Difference" HA 0 0.000 0.000 0.000 25486 3 1 1 "Average Difference" C 0 0.000 0.000 0.000 25486 4 1 1 "Average Difference" CA 0 0.000 0.000 0.000 25486 5 1 1 "Average Difference" CB 0 0.000 0.000 0.000 25486 6 1 1 "Average Difference" HN 40 0.407 -0.099 0.400 25486 7 1 2 "Average Difference" N 40 2.895 0.577 2.873 25486 8 1 2 "Average Difference" HA 0 0.000 0.000 0.000 25486 9 1 2 "Average Difference" C 0 0.000 0.000 0.000 25486 10 1 2 "Average Difference" CA 0 0.000 0.000 0.000 25486 11 1 2 "Average Difference" CB 0 0.000 0.000 0.000 25486 12 1 2 "Average Difference" HN 40 0.397 -0.054 0.398 25486 13 1 3 "Average Difference" N 40 2.421 0.005 2.452 25486 14 1 3 "Average Difference" HA 0 0.000 0.000 0.000 25486 15 1 3 "Average Difference" C 0 0.000 0.000 0.000 25486 16 1 3 "Average Difference" CA 0 0.000 0.000 0.000 25486 17 1 3 "Average Difference" CB 0 0.000 0.000 0.000 25486 18 1 3 "Average Difference" HN 40 0.339 -0.044 0.340 25486 19 1 4 "Average Difference" N 40 2.161 0.433 2.144 25486 20 1 4 "Average Difference" HA 0 0.000 0.000 0.000 25486 21 1 4 "Average Difference" C 0 0.000 0.000 0.000 25486 22 1 4 "Average Difference" CA 0 0.000 0.000 0.000 25486 23 1 4 "Average Difference" CB 0 0.000 0.000 0.000 25486 24 1 4 "Average Difference" HN 40 0.388 -0.068 0.387 25486 25 1 5 "Average Difference" N 40 2.252 -0.063 2.280 25486 26 1 5 "Average Difference" HA 0 0.000 0.000 0.000 25486 27 1 5 "Average Difference" C 0 0.000 0.000 0.000 25486 28 1 5 "Average Difference" CA 0 0.000 0.000 0.000 25486 29 1 5 "Average Difference" CB 0 0.000 0.000 0.000 25486 30 1 5 "Average Difference" HN 40 0.440 -0.109 0.432 25486 31 1 6 "Average Difference" N 40 2.437 0.290 2.451 25486 32 1 6 "Average Difference" HA 0 0.000 0.000 0.000 25486 33 1 6 "Average Difference" C 0 0.000 0.000 0.000 25486 34 1 6 "Average Difference" CA 0 0.000 0.000 0.000 25486 35 1 6 "Average Difference" CB 0 0.000 0.000 0.000 25486 36 1 6 "Average Difference" HN 40 0.365 -0.073 0.363 25486 37 1 7 "Average Difference" N 40 2.985 0.320 3.006 25486 38 1 7 "Average Difference" HA 0 0.000 0.000 0.000 25486 39 1 7 "Average Difference" C 0 0.000 0.000 0.000 25486 40 1 7 "Average Difference" CA 0 0.000 0.000 0.000 25486 41 1 7 "Average Difference" CB 0 0.000 0.000 0.000 25486 42 1 7 "Average Difference" HN 40 0.438 -0.118 0.427 25486 43 1 8 "Average Difference" N 40 2.277 -0.437 2.263 25486 44 1 8 "Average Difference" HA 0 0.000 0.000 0.000 25486 45 1 8 "Average Difference" C 0 0.000 0.000 0.000 25486 46 1 8 "Average Difference" CA 0 0.000 0.000 0.000 25486 47 1 8 "Average Difference" CB 0 0.000 0.000 0.000 25486 48 1 8 "Average Difference" HN 40 0.337 -0.051 0.337 25486 49 1 9 "Average Difference" N 40 2.469 0.963 2.302 25486 50 1 9 "Average Difference" HA 0 0.000 0.000 0.000 25486 51 1 9 "Average Difference" C 0 0.000 0.000 0.000 25486 52 1 9 "Average Difference" CA 0 0.000 0.000 0.000 25486 53 1 9 "Average Difference" CB 0 0.000 0.000 0.000 25486 54 1 9 "Average Difference" HN 40 0.347 -0.019 0.351 25486 55 1 10 "Average Difference" N 40 2.110 0.366 2.105 25486 56 1 10 "Average Difference" HA 0 0.000 0.000 0.000 25486 57 1 10 "Average Difference" C 0 0.000 0.000 0.000 25486 58 1 10 "Average Difference" CA 0 0.000 0.000 0.000 25486 59 1 10 "Average Difference" CB 0 0.000 0.000 0.000 25486 60 1 10 "Average Difference" HN 40 0.448 -0.039 0.452 25486 61 1 11 "Average Difference" N 40 2.582 0.125 2.611 25486 62 1 11 "Average Difference" HA 0 0.000 0.000 0.000 25486 63 1 11 "Average Difference" C 0 0.000 0.000 0.000 25486 64 1 11 "Average Difference" CA 0 0.000 0.000 0.000 25486 65 1 11 "Average Difference" CB 0 0.000 0.000 0.000 25486 66 1 11 "Average Difference" HN 40 0.409 -0.052 0.411 25486 67 1 12 "Average Difference" N 40 2.329 0.421 2.320 25486 68 1 12 "Average Difference" HA 0 0.000 0.000 0.000 25486 69 1 12 "Average Difference" C 0 0.000 0.000 0.000 25486 70 1 12 "Average Difference" CA 0 0.000 0.000 0.000 25486 71 1 12 "Average Difference" CB 0 0.000 0.000 0.000 25486 72 1 12 "Average Difference" HN 40 0.392 -0.111 0.380 25486 73 1 13 "Average Difference" N 40 2.414 0.297 2.427 25486 74 1 13 "Average Difference" HA 0 0.000 0.000 0.000 25486 75 1 13 "Average Difference" C 0 0.000 0.000 0.000 25486 76 1 13 "Average Difference" CA 0 0.000 0.000 0.000 25486 77 1 13 "Average Difference" CB 0 0.000 0.000 0.000 25486 78 1 13 "Average Difference" HN 40 0.373 -0.046 0.375 25486 79 1 14 "Average Difference" N 40 2.419 0.766 2.324 25486 80 1 14 "Average Difference" HA 0 0.000 0.000 0.000 25486 81 1 14 "Average Difference" C 0 0.000 0.000 0.000 25486 82 1 14 "Average Difference" CA 0 0.000 0.000 0.000 25486 83 1 14 "Average Difference" CB 0 0.000 0.000 0.000 25486 84 1 14 "Average Difference" HN 40 0.309 -0.044 0.310 25486 85 1 15 "Average Difference" N 40 2.157 0.073 2.183 25486 86 1 15 "Average Difference" HA 0 0.000 0.000 0.000 25486 87 1 15 "Average Difference" C 0 0.000 0.000 0.000 25486 88 1 15 "Average Difference" CA 0 0.000 0.000 0.000 25486 89 1 15 "Average Difference" CB 0 0.000 0.000 0.000 25486 90 1 15 "Average Difference" HN 40 0.381 -0.069 0.380 25486 91 1 16 "Average Difference" N 40 2.094 0.357 2.090 25486 92 1 16 "Average Difference" HA 0 0.000 0.000 0.000 25486 93 1 16 "Average Difference" C 0 0.000 0.000 0.000 25486 94 1 16 "Average Difference" CA 0 0.000 0.000 0.000 25486 95 1 16 "Average Difference" CB 0 0.000 0.000 0.000 25486 96 1 16 "Average Difference" HN 40 0.338 -0.045 0.340 25486 97 1 17 "Average Difference" N 40 2.095 -0.204 2.111 25486 98 1 17 "Average Difference" HA 0 0.000 0.000 0.000 25486 99 1 17 "Average Difference" C 0 0.000 0.000 0.000 25486 100 1 17 "Average Difference" CA 0 0.000 0.000 0.000 25486 101 1 17 "Average Difference" CB 0 0.000 0.000 0.000 25486 102 1 17 "Average Difference" HN 40 0.460 -0.152 0.440 25486 103 1 18 "Average Difference" N 40 2.761 0.534 2.743 25486 104 1 18 "Average Difference" HA 0 0.000 0.000 0.000 25486 105 1 18 "Average Difference" C 0 0.000 0.000 0.000 25486 106 1 18 "Average Difference" CA 0 0.000 0.000 0.000 25486 107 1 18 "Average Difference" CB 0 0.000 0.000 0.000 25486 108 1 18 "Average Difference" HN 40 0.367 -0.039 0.369 25486 109 1 19 "Average Difference" N 40 2.276 0.168 2.299 25486 110 1 19 "Average Difference" HA 0 0.000 0.000 0.000 25486 111 1 19 "Average Difference" C 0 0.000 0.000 0.000 25486 112 1 19 "Average Difference" CA 0 0.000 0.000 0.000 25486 113 1 19 "Average Difference" CB 0 0.000 0.000 0.000 25486 114 1 19 "Average Difference" HN 40 0.383 -0.079 0.379 25486 115 1 20 "Average Difference" N 40 2.154 0.456 2.132 25486 116 1 20 "Average Difference" HA 0 0.000 0.000 0.000 25486 117 1 20 "Average Difference" C 0 0.000 0.000 0.000 25486 118 1 20 "Average Difference" CA 0 0.000 0.000 0.000 25486 119 1 20 "Average Difference" CB 0 0.000 0.000 0.000 25486 120 1 20 "Average Difference" HN 40 0.393 -0.063 0.393 25486 stop_ save_ save_delta_chem_shifts_average _Entity_delta_chem_shifts.Sf_category delta_chem_shifts _Entity_delta_chem_shifts.Sf_framecode delta_chem_shifts_average _Entity_delta_chem_shifts.Model_type average _Entity_delta_chem_shifts.Entry_ID 25486 _Entity_delta_chem_shifts.ID 2 _Entity_delta_chem_shifts.Details ; This saveframe contains the averaged SPARTA chemical shift over all the models used. ; loop_ _Delta_CS.Atom_chem_shift_ID _Delta_CS.Entity_delta_chem_shifts_ID _Delta_CS.Assembly_atom_ID _Delta_CS.Entity_assembly_ID _Delta_CS.Entity_ID _Delta_CS.Comp_index_ID _Delta_CS.Seq_ID _Delta_CS.Comp_ID _Delta_CS.Atom_ID _Delta_CS.Atom_type _Delta_CS.Auth_seq_ID _Delta_CS.Original_CS_value _Delta_CS.Corrected_CS_value _Delta_CS.Sparta_CS_value _Delta_CS.Delta_CS_value _Delta_CS.Entry_ID 1 1 . 1 1 5 5 THR N N 5 121.275 121.275 117.276 3.999 25486 2 1 . 1 1 5 5 THR H H 5 9.086 9.086 8.521 0.565 25486 3 1 . 1 1 7 7 LEU N N 7 119.189 119.189 119.184 0.005 25486 4 1 . 1 1 7 7 LEU H H 7 7.737 7.737 7.718 0.019 25486 5 1 . 1 1 9 9 HIS N N 9 117.475 117.475 116.974 0.501 25486 6 1 . 1 1 9 9 HIS H H 9 8.183 8.183 7.675 0.508 25486 7 1 . 1 1 10 10 ASP N N 10 119.603 119.603 123.219 -3.616 25486 8 1 . 1 1 10 10 ASP H H 10 8.412 8.412 8.772 -0.360 25486 9 1 . 1 1 12 12 SER N N 12 118.626 118.626 118.515 0.111 25486 10 1 . 1 1 12 12 SER H H 12 8.878 8.878 8.330 0.548 25486 11 1 . 1 1 13 13 HIS N N 13 117.163 117.163 117.918 -0.755 25486 12 1 . 1 1 13 13 HIS H H 13 8.637 8.637 8.160 0.477 25486 13 1 . 1 1 14 14 ASP N N 14 117.460 117.460 116.530 0.930 25486 14 1 . 1 1 14 14 ASP H H 14 7.361 7.361 7.767 -0.406 25486 15 1 . 1 1 15 15 ARG N N 15 124.164 124.164 124.093 0.071 25486 16 1 . 1 1 15 15 ARG H H 15 9.046 9.046 8.692 0.354 25486 17 1 . 1 1 16 16 HIS N N 16 116.137 116.137 114.085 2.052 25486 18 1 . 1 1 16 16 HIS H H 16 8.584 8.584 8.140 0.444 25486 19 1 . 1 1 17 17 SER N N 17 112.589 112.589 115.574 -2.985 25486 20 1 . 1 1 17 17 SER H H 17 7.574 7.574 7.777 -0.203 25486 21 1 . 1 1 19 19 CYS N N 19 119.807 119.807 123.039 -3.232 25486 22 1 . 1 1 19 19 CYS H H 19 9.009 9.009 8.410 0.599 25486 23 1 . 1 1 21 21 GLY N N 21 110.508 110.508 108.767 1.741 25486 24 1 . 1 1 21 21 GLY H H 21 7.785 7.785 8.056 -0.271 25486 25 1 . 1 1 22 22 ASP N N 22 119.802 119.802 119.008 0.794 25486 26 1 . 1 1 22 22 ASP H H 22 8.494 8.494 8.369 0.125 25486 27 1 . 1 1 23 23 MET N N 23 115.406 115.406 117.637 -2.231 25486 28 1 . 1 1 23 23 MET H H 23 8.261 8.261 7.788 0.473 25486 29 1 . 1 1 24 24 PHE N N 24 115.472 115.472 118.235 -2.763 25486 30 1 . 1 1 24 24 PHE H H 24 7.299 7.299 7.638 -0.339 25486 31 1 . 1 1 25 25 LYS N N 25 121.000 121.000 121.710 -0.710 25486 32 1 . 1 1 25 25 LYS H H 25 8.510 8.510 8.108 0.402 25486 33 1 . 1 1 27 27 VAL N N 27 115.590 115.590 116.404 -0.813 25486 34 1 . 1 1 27 27 VAL H H 27 9.150 9.150 8.923 0.227 25486 35 1 . 1 1 28 28 CYS N N 28 123.906 123.906 125.398 -1.492 25486 36 1 . 1 1 28 28 CYS H H 28 8.852 8.852 9.012 -0.160 25486 37 1 . 1 1 30 30 CYS N N 30 122.610 122.610 122.079 0.531 25486 38 1 . 1 1 30 30 CYS H H 30 8.580 8.580 8.807 -0.227 25486 39 1 . 1 1 31 31 PHE N N 31 121.139 121.139 120.936 0.203 25486 40 1 . 1 1 31 31 PHE H H 31 9.150 9.150 8.432 0.718 25486 41 1 . 1 1 32 32 TYR N N 32 119.937 119.937 118.124 1.813 25486 42 1 . 1 1 32 32 TYR H H 32 8.702 8.702 8.573 0.129 25486 43 1 . 1 1 34 34 GLU N N 34 119.274 119.274 117.444 1.830 25486 44 1 . 1 1 34 34 GLU H H 34 8.568 8.568 8.669 -0.101 25486 45 1 . 1 1 35 35 GLY N N 35 109.929 109.929 106.705 3.224 25486 46 1 . 1 1 35 35 GLY H H 35 8.320 8.320 8.126 0.194 25486 47 1 . 1 1 36 36 GLU N N 36 119.500 119.500 122.466 -2.966 25486 48 1 . 1 1 36 36 GLU H H 36 8.214 8.214 8.443 -0.229 25486 49 1 . 1 1 37 37 ASP N N 37 117.588 117.588 122.063 -4.475 25486 50 1 . 1 1 37 37 ASP H H 37 8.375 8.375 8.567 -0.192 25486 51 1 . 1 1 38 38 LYS N N 38 119.463 119.463 119.423 0.040 25486 52 1 . 1 1 38 38 LYS H H 38 8.029 8.029 7.996 0.033 25486 53 1 . 1 1 39 39 THR N N 39 114.995 114.995 114.529 0.466 25486 54 1 . 1 1 39 39 THR H H 39 7.991 7.991 7.855 0.136 25486 55 1 . 1 1 40 40 GLU N N 40 124.542 124.542 122.622 1.920 25486 56 1 . 1 1 40 40 GLU H H 40 8.428 8.428 8.371 0.057 25486 57 1 . 1 1 43 43 SER N N 43 117.719 117.719 119.097 -1.378 25486 58 1 . 1 1 43 43 SER H H 43 8.926 8.926 9.164 -0.238 25486 59 1 . 1 1 44 44 CYS N N 44 120.932 120.932 121.181 -0.249 25486 60 1 . 1 1 44 44 CYS H H 44 8.020 8.020 8.680 -0.660 25486 61 1 . 1 1 46 46 GLN N N 46 120.637 120.637 120.615 0.021 25486 62 1 . 1 1 46 46 GLN H H 46 8.926 8.926 8.629 0.297 25486 63 1 . 1 1 49 49 SER N N 49 116.435 116.435 116.812 -0.377 25486 64 1 . 1 1 49 49 SER H H 49 8.243 8.243 8.373 -0.130 25486 65 1 . 1 1 50 50 HIS N N 50 120.637 120.637 120.573 0.064 25486 66 1 . 1 1 50 50 HIS H H 50 8.551 8.551 8.323 0.228 25486 67 1 . 1 1 54 54 GLU N N 54 121.083 121.083 120.619 0.464 25486 68 1 . 1 1 54 54 GLU H H 54 8.560 8.560 8.549 0.011 25486 69 1 . 1 1 55 55 LYS N N 55 120.503 120.503 120.980 -0.477 25486 70 1 . 1 1 55 55 LYS H H 55 8.245 8.245 8.011 0.234 25486 71 1 . 1 1 58 58 ASP N N 58 124.070 124.070 123.735 0.336 25486 72 1 . 1 1 58 58 ASP H H 58 8.451 8.451 8.359 0.092 25486 73 1 . 1 1 60 60 ALA N N 60 124.605 124.605 125.030 -0.425 25486 74 1 . 1 1 60 60 ALA H H 60 8.219 8.219 8.310 -0.091 25486 75 1 . 1 1 61 61 LYS N N 61 120.318 120.318 121.231 -0.913 25486 76 1 . 1 1 61 61 LYS H H 61 8.224 8.224 8.378 -0.154 25486 77 1 . 1 1 62 62 THR N N 62 115.120 115.120 116.301 -1.181 25486 78 1 . 1 1 62 62 THR H H 62 8.144 8.144 8.236 -0.092 25486 79 1 . 1 1 63 63 THR N N 63 116.833 116.833 117.879 -1.046 25486 80 1 . 1 1 63 63 THR H H 63 8.117 8.117 8.391 -0.274 25486 stop_ save_