data_25169 save_entry_information _Entry.Sf_category entry_information _Entry.NMR_STAR_version 3.0.9.13 _Entry.Entry_ID 25169 _Entry.PDB_ID 2MTM 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 25169 _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 2 2 ARG N N 2 120.203 120.203 118.599 1.604 25169 2 1 1 . 1 1 2 2 ARG HA H 2 4.406 4.406 4.453 -0.047 25169 3 1 1 . 1 1 2 2 ARG CA C 2 55.314 55.314 54.005 1.309 25169 4 1 1 . 1 1 2 2 ARG CB C 2 32.045 32.045 32.912 -0.867 25169 5 1 1 . 1 1 2 2 ARG H H 2 8.729 8.729 8.144 0.585 25169 6 1 1 . 1 1 3 3 CYS N N 3 124.206 124.206 122.070 2.136 25169 7 1 1 . 1 1 3 3 CYS HA H 3 4.227 4.227 3.787 0.440 25169 8 1 1 . 1 1 3 3 CYS CA C 3 58.289 58.289 60.572 -2.283 25169 9 1 1 . 1 1 3 3 CYS CB C 3 42.127 42.127 26.228 15.899 25169 10 1 1 . 1 1 3 3 CYS H H 3 9.237 9.237 8.409 0.828 25169 11 1 1 . 1 1 4 4 CYS N N 4 129.560 129.560 126.638 2.922 25169 12 1 1 . 1 1 4 4 CYS HA H 4 4.796 4.796 4.708 0.088 25169 13 1 1 . 1 1 4 4 CYS CB C 4 40.190 40.190 28.808 11.382 25169 14 1 1 . 1 1 4 4 CYS H H 4 8.979 8.979 8.893 0.086 25169 15 1 1 . 1 1 5 5 LEU N N 5 123.287 123.287 122.321 0.966 25169 16 1 1 . 1 1 5 5 LEU HA H 5 4.368 4.368 4.645 -0.277 25169 17 1 1 . 1 1 5 5 LEU CA C 5 55.950 55.950 55.242 0.708 25169 18 1 1 . 1 1 5 5 LEU CB C 5 44.899 44.899 45.595 -0.696 25169 19 1 1 . 1 1 5 5 LEU H H 5 7.652 7.652 7.757 -0.105 25169 20 1 1 . 1 1 6 6 VAL N N 6 126.471 126.471 125.744 0.727 25169 21 1 1 . 1 1 6 6 VAL HA H 6 4.441 4.441 4.334 0.107 25169 22 1 1 . 1 1 6 6 VAL CA C 6 57.277 57.277 60.231 -2.954 25169 23 1 1 . 1 1 6 6 VAL CB C 6 34.170 34.170 33.692 0.478 25169 24 1 1 . 1 1 6 6 VAL H H 6 8.475 8.475 8.384 0.091 25169 25 1 1 . 1 1 7 7 MET N N 7 125.079 125.079 125.409 -0.330 25169 26 1 1 . 1 1 7 7 MET HA H 7 4.335 4.335 5.106 -0.771 25169 27 1 1 . 1 1 7 7 MET CA C 7 54.526 54.526 52.705 1.821 25169 28 1 1 . 1 1 7 7 MET CB C 7 34.112 34.112 33.285 0.827 25169 29 1 1 . 1 1 7 7 MET H H 7 8.478 8.478 8.357 0.121 25169 30 1 1 . 1 1 8 8 PRO HA H 8 4.602 4.602 4.621 -0.019 25169 31 1 1 . 1 1 8 8 PRO CA C 8 61.549 61.549 64.346 -2.797 25169 32 1 1 . 1 1 8 8 PRO CB C 8 31.542 31.542 31.671 -0.129 25169 33 1 1 . 1 1 9 9 VAL N N 9 112.083 112.083 115.029 -2.946 25169 34 1 1 . 1 1 9 9 VAL HA H 9 4.420 4.420 4.420 0.000 25169 35 1 1 . 1 1 9 9 VAL CA C 9 60.032 60.032 57.410 2.622 25169 36 1 1 . 1 1 9 9 VAL CB C 9 32.492 32.492 32.728 -0.236 25169 37 1 1 . 1 1 9 9 VAL H H 9 6.646 6.646 7.344 -0.698 25169 38 1 1 . 1 1 10 10 PRO HA H 10 2.875 2.875 4.106 -1.231 25169 39 1 1 . 1 1 10 10 PRO CA C 10 61.584 61.584 61.069 0.515 25169 40 1 1 . 1 1 10 10 PRO CB C 10 30.139 30.139 30.495 -0.356 25169 41 1 1 . 1 1 11 11 PRO HA H 11 4.247 4.247 4.407 -0.160 25169 42 1 1 . 1 1 11 11 PRO CA C 11 63.725 63.725 62.267 1.458 25169 43 1 1 . 1 1 11 11 PRO CB C 11 32.597 32.597 32.857 -0.260 25169 44 1 1 . 1 1 12 12 PHE N N 12 123.347 123.347 119.487 3.860 25169 45 1 1 . 1 1 12 12 PHE HA H 12 4.227 4.227 4.701 -0.474 25169 46 1 1 . 1 1 12 12 PHE CA C 12 58.186 58.186 59.004 -0.818 25169 47 1 1 . 1 1 12 12 PHE CB C 12 35.143 35.143 38.593 -3.450 25169 48 1 1 . 1 1 12 12 PHE H H 12 9.193 9.193 8.234 0.959 25169 49 1 1 . 1 1 13 13 ALA N N 13 118.951 118.951 122.196 -3.245 25169 50 1 1 . 1 1 13 13 ALA HA H 13 4.154 4.154 4.258 -0.104 25169 51 1 1 . 1 1 13 13 ALA CA C 13 51.717 51.717 52.086 -0.368 25169 52 1 1 . 1 1 13 13 ALA CB C 13 19.667 19.667 19.560 0.107 25169 53 1 1 . 1 1 13 13 ALA H H 13 6.983 6.983 7.636 -0.653 25169 54 1 1 . 1 1 14 14 CYS N N 14 119.170 119.170 117.051 2.119 25169 55 1 1 . 1 1 14 14 CYS HA H 14 4.264 4.264 4.371 -0.107 25169 56 1 1 . 1 1 14 14 CYS CA C 14 58.350 58.350 59.936 -1.586 25169 57 1 1 . 1 1 14 14 CYS CB C 14 42.848 42.848 27.601 15.247 25169 58 1 1 . 1 1 14 14 CYS H H 14 8.719 8.719 8.331 0.388 25169 59 1 1 . 1 1 15 15 VAL N N 15 126.774 126.774 123.568 3.206 25169 60 1 1 . 1 1 15 15 VAL HA H 15 3.962 3.962 4.128 -0.166 25169 61 1 1 . 1 1 15 15 VAL CA C 15 62.738 62.738 63.818 -1.080 25169 62 1 1 . 1 1 15 15 VAL CB C 15 32.855 32.855 32.723 0.132 25169 63 1 1 . 1 1 15 15 VAL H H 15 8.837 8.837 8.986 -0.149 25169 64 1 1 . 1 1 16 16 LYS N N 16 120.776 120.776 120.076 0.700 25169 65 1 1 . 1 1 16 16 LYS HA H 16 4.368 4.368 4.671 -0.303 25169 66 1 1 . 1 1 16 16 LYS CA C 16 56.399 56.399 55.143 1.256 25169 67 1 1 . 1 1 16 16 LYS CB C 16 36.496 36.496 34.535 1.961 25169 68 1 1 . 1 1 16 16 LYS H H 16 7.315 7.315 7.481 -0.166 25169 69 1 1 . 1 1 17 17 PHE N N 17 127.566 127.566 124.623 2.943 25169 70 1 1 . 1 1 17 17 PHE HA H 17 4.751 4.751 4.624 0.127 25169 71 1 1 . 1 1 17 17 PHE CB C 17 39.778 39.778 40.170 -0.392 25169 72 1 1 . 1 1 17 17 PHE H H 17 9.192 9.192 8.660 0.532 25169 73 1 1 . 1 1 18 18 CYS N N 18 120.458 120.458 127.258 -6.800 25169 74 1 1 . 1 1 18 18 CYS HA H 18 4.725 4.725 4.582 0.143 25169 75 1 1 . 1 1 18 18 CYS CB C 18 39.572 39.572 27.137 12.435 25169 76 1 1 . 1 1 18 18 CYS H H 18 9.067 9.067 8.883 0.184 25169 77 1 2 . 1 1 2 2 ARG N N 2 120.203 120.203 120.302 -0.099 25169 78 1 2 . 1 1 2 2 ARG HA H 2 4.406 4.406 4.974 -0.568 25169 79 1 2 . 1 1 2 2 ARG CA C 2 55.314 55.314 53.734 1.580 25169 80 1 2 . 1 1 2 2 ARG CB C 2 32.045 32.045 32.995 -0.950 25169 81 1 2 . 1 1 2 2 ARG H H 2 8.729 8.729 8.522 0.207 25169 82 1 2 . 1 1 3 3 CYS N N 3 124.206 124.206 121.557 2.649 25169 83 1 2 . 1 1 3 3 CYS HA H 3 4.227 4.227 3.932 0.295 25169 84 1 2 . 1 1 3 3 CYS CA C 3 58.289 58.289 60.630 -2.341 25169 85 1 2 . 1 1 3 3 CYS CB C 3 42.127 42.127 26.404 15.723 25169 86 1 2 . 1 1 3 3 CYS H H 3 9.237 9.237 8.868 0.369 25169 87 1 2 . 1 1 4 4 CYS N N 4 129.560 129.560 126.826 2.734 25169 88 1 2 . 1 1 4 4 CYS HA H 4 4.796 4.796 4.739 0.057 25169 89 1 2 . 1 1 4 4 CYS CB C 4 40.190 40.190 28.746 11.444 25169 90 1 2 . 1 1 4 4 CYS H H 4 8.979 8.979 8.776 0.203 25169 91 1 2 . 1 1 5 5 LEU N N 5 123.287 123.287 122.034 1.253 25169 92 1 2 . 1 1 5 5 LEU HA H 5 4.368 4.368 4.563 -0.195 25169 93 1 2 . 1 1 5 5 LEU CA C 5 55.950 55.950 55.413 0.537 25169 94 1 2 . 1 1 5 5 LEU CB C 5 44.899 44.899 45.437 -0.538 25169 95 1 2 . 1 1 5 5 LEU H H 5 7.652 7.652 7.583 0.069 25169 96 1 2 . 1 1 6 6 VAL N N 6 126.471 126.471 125.694 0.777 25169 97 1 2 . 1 1 6 6 VAL HA H 6 4.441 4.441 4.197 0.244 25169 98 1 2 . 1 1 6 6 VAL CA C 6 57.277 57.277 60.201 -2.924 25169 99 1 2 . 1 1 6 6 VAL CB C 6 34.170 34.170 33.566 0.604 25169 100 1 2 . 1 1 6 6 VAL H H 6 8.475 8.475 8.261 0.214 25169 101 1 2 . 1 1 7 7 MET N N 7 125.079 125.079 125.274 -0.195 25169 102 1 2 . 1 1 7 7 MET HA H 7 4.335 4.335 5.086 -0.751 25169 103 1 2 . 1 1 7 7 MET CA C 7 54.526 54.526 52.699 1.827 25169 104 1 2 . 1 1 7 7 MET CB C 7 34.112 34.112 33.287 0.825 25169 105 1 2 . 1 1 7 7 MET H H 7 8.478 8.478 8.305 0.173 25169 106 1 2 . 1 1 8 8 PRO HA H 8 4.602 4.602 4.541 0.061 25169 107 1 2 . 1 1 8 8 PRO CA C 8 61.549 61.549 64.414 -2.865 25169 108 1 2 . 1 1 8 8 PRO CB C 8 31.542 31.542 31.641 -0.099 25169 109 1 2 . 1 1 9 9 VAL N N 9 112.083 112.083 115.517 -3.434 25169 110 1 2 . 1 1 9 9 VAL HA H 9 4.420 4.420 4.738 -0.318 25169 111 1 2 . 1 1 9 9 VAL CA C 9 60.032 60.032 57.319 2.713 25169 112 1 2 . 1 1 9 9 VAL CB C 9 32.492 32.492 32.598 -0.106 25169 113 1 2 . 1 1 9 9 VAL H H 9 6.646 6.646 7.413 -0.767 25169 114 1 2 . 1 1 10 10 PRO HA H 10 2.875 2.875 3.953 -1.078 25169 115 1 2 . 1 1 10 10 PRO CA C 10 61.584 61.584 61.122 0.462 25169 116 1 2 . 1 1 10 10 PRO CB C 10 30.139 30.139 30.410 -0.271 25169 117 1 2 . 1 1 11 11 PRO HA H 11 4.247 4.247 4.188 0.059 25169 118 1 2 . 1 1 11 11 PRO CA C 11 63.725 63.725 62.184 1.541 25169 119 1 2 . 1 1 11 11 PRO CB C 11 32.597 32.597 32.763 -0.166 25169 120 1 2 . 1 1 12 12 PHE N N 12 123.347 123.347 119.130 4.217 25169 121 1 2 . 1 1 12 12 PHE HA H 12 4.227 4.227 4.710 -0.483 25169 122 1 2 . 1 1 12 12 PHE CA C 12 58.186 58.186 58.451 -0.265 25169 123 1 2 . 1 1 12 12 PHE CB C 12 35.143 35.143 38.271 -3.128 25169 124 1 2 . 1 1 12 12 PHE H H 12 9.193 9.193 7.738 1.455 25169 125 1 2 . 1 1 13 13 ALA N N 13 118.951 118.951 122.127 -3.176 25169 126 1 2 . 1 1 13 13 ALA HA H 13 4.154 4.154 4.223 -0.069 25169 127 1 2 . 1 1 13 13 ALA CA C 13 51.717 51.717 52.037 -0.320 25169 128 1 2 . 1 1 13 13 ALA CB C 13 19.667 19.667 19.599 0.068 25169 129 1 2 . 1 1 13 13 ALA H H 13 6.983 6.983 7.587 -0.604 25169 130 1 2 . 1 1 14 14 CYS N N 14 119.170 119.170 117.028 2.142 25169 131 1 2 . 1 1 14 14 CYS HA H 14 4.264 4.264 4.172 0.092 25169 132 1 2 . 1 1 14 14 CYS CA C 14 58.350 58.350 59.406 -1.056 25169 133 1 2 . 1 1 14 14 CYS CB C 14 42.848 42.848 27.029 15.819 25169 134 1 2 . 1 1 14 14 CYS H H 14 8.719 8.719 8.228 0.491 25169 135 1 2 . 1 1 15 15 VAL N N 15 126.774 126.774 123.522 3.252 25169 136 1 2 . 1 1 15 15 VAL HA H 15 3.962 3.962 4.128 -0.166 25169 137 1 2 . 1 1 15 15 VAL CA C 15 62.738 62.738 63.684 -0.946 25169 138 1 2 . 1 1 15 15 VAL CB C 15 32.855 32.855 32.498 0.357 25169 139 1 2 . 1 1 15 15 VAL H H 15 8.837 8.837 8.725 0.112 25169 140 1 2 . 1 1 16 16 LYS N N 16 120.776 120.776 119.991 0.785 25169 141 1 2 . 1 1 16 16 LYS HA H 16 4.368 4.368 4.562 -0.194 25169 142 1 2 . 1 1 16 16 LYS CA C 16 56.399 56.399 55.021 1.378 25169 143 1 2 . 1 1 16 16 LYS CB C 16 36.496 36.496 34.449 2.047 25169 144 1 2 . 1 1 16 16 LYS H H 16 7.315 7.315 7.261 0.054 25169 145 1 2 . 1 1 17 17 PHE N N 17 127.566 127.566 124.495 3.071 25169 146 1 2 . 1 1 17 17 PHE HA H 17 4.751 4.751 4.838 -0.087 25169 147 1 2 . 1 1 17 17 PHE CB C 17 39.778 39.778 40.553 -0.776 25169 148 1 2 . 1 1 17 17 PHE H H 17 9.192 9.192 8.515 0.677 25169 149 1 2 . 1 1 18 18 CYS N N 18 120.458 120.458 125.701 -5.243 25169 150 1 2 . 1 1 18 18 CYS HA H 18 4.725 4.725 4.703 0.022 25169 151 1 2 . 1 1 18 18 CYS CB C 18 39.572 39.572 27.230 12.342 25169 152 1 2 . 1 1 18 18 CYS H H 18 9.067 9.067 9.168 -0.101 25169 153 1 3 . 1 1 2 2 ARG N N 2 120.203 120.203 119.861 0.342 25169 154 1 3 . 1 1 2 2 ARG HA H 2 4.406 4.406 4.999 -0.593 25169 155 1 3 . 1 1 2 2 ARG CA C 2 55.314 55.314 53.646 1.668 25169 156 1 3 . 1 1 2 2 ARG CB C 2 32.045 32.045 32.975 -0.930 25169 157 1 3 . 1 1 2 2 ARG H H 2 8.729 8.729 8.534 0.195 25169 158 1 3 . 1 1 3 3 CYS N N 3 124.206 124.206 120.601 3.605 25169 159 1 3 . 1 1 3 3 CYS HA H 3 4.227 4.227 3.955 0.272 25169 160 1 3 . 1 1 3 3 CYS CA C 3 58.289 58.289 60.298 -2.009 25169 161 1 3 . 1 1 3 3 CYS CB C 3 42.127 42.127 26.526 15.601 25169 162 1 3 . 1 1 3 3 CYS H H 3 9.237 9.237 8.799 0.438 25169 163 1 3 . 1 1 4 4 CYS N N 4 129.560 129.560 126.261 3.299 25169 164 1 3 . 1 1 4 4 CYS HA H 4 4.796 4.796 4.743 0.053 25169 165 1 3 . 1 1 4 4 CYS CB C 4 40.190 40.190 28.956 11.234 25169 166 1 3 . 1 1 4 4 CYS H H 4 8.979 8.979 8.742 0.237 25169 167 1 3 . 1 1 5 5 LEU N N 5 123.287 123.287 122.384 0.903 25169 168 1 3 . 1 1 5 5 LEU HA H 5 4.368 4.368 4.583 -0.215 25169 169 1 3 . 1 1 5 5 LEU CA C 5 55.950 55.950 55.177 0.773 25169 170 1 3 . 1 1 5 5 LEU CB C 5 44.899 44.899 45.369 -0.470 25169 171 1 3 . 1 1 5 5 LEU H H 5 7.652 7.652 7.582 0.070 25169 172 1 3 . 1 1 6 6 VAL N N 6 126.471 126.471 125.713 0.758 25169 173 1 3 . 1 1 6 6 VAL HA H 6 4.441 4.441 4.193 0.248 25169 174 1 3 . 1 1 6 6 VAL CA C 6 57.277 57.277 60.231 -2.954 25169 175 1 3 . 1 1 6 6 VAL CB C 6 34.170 34.170 33.551 0.619 25169 176 1 3 . 1 1 6 6 VAL H H 6 8.475 8.475 8.298 0.177 25169 177 1 3 . 1 1 7 7 MET N N 7 125.079 125.079 125.369 -0.290 25169 178 1 3 . 1 1 7 7 MET HA H 7 4.335 4.335 5.071 -0.736 25169 179 1 3 . 1 1 7 7 MET CA C 7 54.526 54.526 52.670 1.856 25169 180 1 3 . 1 1 7 7 MET CB C 7 34.112 34.112 33.247 0.865 25169 181 1 3 . 1 1 7 7 MET H H 7 8.478 8.478 8.290 0.188 25169 182 1 3 . 1 1 8 8 PRO HA H 8 4.602 4.602 4.614 -0.012 25169 183 1 3 . 1 1 8 8 PRO CA C 8 61.549 61.549 64.458 -2.909 25169 184 1 3 . 1 1 8 8 PRO CB C 8 31.542 31.542 31.647 -0.105 25169 185 1 3 . 1 1 9 9 VAL N N 9 112.083 112.083 114.633 -2.550 25169 186 1 3 . 1 1 9 9 VAL HA H 9 4.420 4.420 4.426 -0.006 25169 187 1 3 . 1 1 9 9 VAL CA C 9 60.032 60.032 57.569 2.463 25169 188 1 3 . 1 1 9 9 VAL CB C 9 32.492 32.492 32.842 -0.350 25169 189 1 3 . 1 1 9 9 VAL H H 9 6.646 6.646 7.227 -0.581 25169 190 1 3 . 1 1 10 10 PRO HA H 10 2.875 2.875 4.092 -1.217 25169 191 1 3 . 1 1 10 10 PRO CA C 10 61.584 61.584 61.267 0.317 25169 192 1 3 . 1 1 10 10 PRO CB C 10 30.139 30.139 30.509 -0.370 25169 193 1 3 . 1 1 11 11 PRO HA H 11 4.247 4.247 4.409 -0.162 25169 194 1 3 . 1 1 11 11 PRO CA C 11 63.725 63.725 62.268 1.457 25169 195 1 3 . 1 1 11 11 PRO CB C 11 32.597 32.597 32.864 -0.267 25169 196 1 3 . 1 1 12 12 PHE N N 12 123.347 123.347 119.475 3.872 25169 197 1 3 . 1 1 12 12 PHE HA H 12 4.227 4.227 4.685 -0.458 25169 198 1 3 . 1 1 12 12 PHE CA C 12 58.186 58.186 58.985 -0.799 25169 199 1 3 . 1 1 12 12 PHE CB C 12 35.143 35.143 38.583 -3.439 25169 200 1 3 . 1 1 12 12 PHE H H 12 9.193 9.193 8.231 0.962 25169 201 1 3 . 1 1 13 13 ALA N N 13 118.951 118.951 122.170 -3.219 25169 202 1 3 . 1 1 13 13 ALA HA H 13 4.154 4.154 4.241 -0.087 25169 203 1 3 . 1 1 13 13 ALA CA C 13 51.717 51.717 52.065 -0.348 25169 204 1 3 . 1 1 13 13 ALA CB C 13 19.667 19.667 19.581 0.086 25169 205 1 3 . 1 1 13 13 ALA H H 13 6.983 6.983 7.631 -0.648 25169 206 1 3 . 1 1 14 14 CYS N N 14 119.170 119.170 116.944 2.226 25169 207 1 3 . 1 1 14 14 CYS HA H 14 4.264 4.264 4.173 0.091 25169 208 1 3 . 1 1 14 14 CYS CA C 14 58.350 58.350 59.630 -1.280 25169 209 1 3 . 1 1 14 14 CYS CB C 14 42.848 42.848 26.742 16.106 25169 210 1 3 . 1 1 14 14 CYS H H 14 8.719 8.719 8.274 0.445 25169 211 1 3 . 1 1 15 15 VAL N N 15 126.774 126.774 123.607 3.167 25169 212 1 3 . 1 1 15 15 VAL HA H 15 3.962 3.962 4.080 -0.118 25169 213 1 3 . 1 1 15 15 VAL CA C 15 62.738 62.738 63.968 -1.230 25169 214 1 3 . 1 1 15 15 VAL CB C 15 32.855 32.855 32.721 0.133 25169 215 1 3 . 1 1 15 15 VAL H H 15 8.837 8.837 8.762 0.075 25169 216 1 3 . 1 1 16 16 LYS N N 16 120.776 120.776 120.613 0.163 25169 217 1 3 . 1 1 16 16 LYS HA H 16 4.368 4.368 4.545 -0.177 25169 218 1 3 . 1 1 16 16 LYS CA C 16 56.399 56.399 55.044 1.355 25169 219 1 3 . 1 1 16 16 LYS CB C 16 36.496 36.496 34.427 2.069 25169 220 1 3 . 1 1 16 16 LYS H H 16 7.315 7.315 7.206 0.109 25169 221 1 3 . 1 1 17 17 PHE N N 17 127.566 127.566 123.722 3.844 25169 222 1 3 . 1 1 17 17 PHE HA H 17 4.751 4.751 4.786 -0.035 25169 223 1 3 . 1 1 17 17 PHE CB C 17 39.778 39.778 40.213 -0.435 25169 224 1 3 . 1 1 17 17 PHE H H 17 9.192 9.192 8.599 0.593 25169 225 1 3 . 1 1 18 18 CYS N N 18 120.458 120.458 126.830 -6.372 25169 226 1 3 . 1 1 18 18 CYS HA H 18 4.725 4.725 4.727 -0.002 25169 227 1 3 . 1 1 18 18 CYS CB C 18 39.572 39.572 27.951 11.621 25169 228 1 3 . 1 1 18 18 CYS H H 18 9.067 9.067 9.073 -0.006 25169 229 1 4 . 1 1 2 2 ARG N N 2 120.203 120.203 121.441 -1.238 25169 230 1 4 . 1 1 2 2 ARG HA H 2 4.406 4.406 4.968 -0.562 25169 231 1 4 . 1 1 2 2 ARG CA C 2 55.314 55.314 54.845 0.469 25169 232 1 4 . 1 1 2 2 ARG CB C 2 32.045 32.045 32.613 -0.568 25169 233 1 4 . 1 1 2 2 ARG H H 2 8.729 8.729 8.512 0.216 25169 234 1 4 . 1 1 3 3 CYS N N 3 124.206 124.206 123.061 1.145 25169 235 1 4 . 1 1 3 3 CYS HA H 3 4.227 4.227 3.717 0.510 25169 236 1 4 . 1 1 3 3 CYS CA C 3 58.289 58.289 60.729 -2.440 25169 237 1 4 . 1 1 3 3 CYS CB C 3 42.127 42.127 26.183 15.944 25169 238 1 4 . 1 1 3 3 CYS H H 3 9.237 9.237 9.044 0.193 25169 239 1 4 . 1 1 4 4 CYS N N 4 129.560 129.560 126.389 3.171 25169 240 1 4 . 1 1 4 4 CYS HA H 4 4.796 4.796 4.731 0.065 25169 241 1 4 . 1 1 4 4 CYS CB C 4 40.190 40.190 28.927 11.263 25169 242 1 4 . 1 1 4 4 CYS H H 4 8.979 8.979 8.689 0.290 25169 243 1 4 . 1 1 5 5 LEU N N 5 123.287 123.287 121.881 1.406 25169 244 1 4 . 1 1 5 5 LEU HA H 5 4.368 4.368 4.596 -0.228 25169 245 1 4 . 1 1 5 5 LEU CA C 5 55.950 55.950 54.940 1.010 25169 246 1 4 . 1 1 5 5 LEU CB C 5 44.899 44.899 45.477 -0.578 25169 247 1 4 . 1 1 5 5 LEU H H 5 7.652 7.652 7.550 0.102 25169 248 1 4 . 1 1 6 6 VAL N N 6 126.471 126.471 124.585 1.886 25169 249 1 4 . 1 1 6 6 VAL HA H 6 4.441 4.441 4.175 0.266 25169 250 1 4 . 1 1 6 6 VAL CA C 6 57.277 57.277 60.847 -3.570 25169 251 1 4 . 1 1 6 6 VAL CB C 6 34.170 34.170 34.028 0.142 25169 252 1 4 . 1 1 6 6 VAL H H 6 8.475 8.475 8.243 0.232 25169 253 1 4 . 1 1 7 7 MET N N 7 125.079 125.079 125.088 -0.009 25169 254 1 4 . 1 1 7 7 MET HA H 7 4.335 4.335 5.097 -0.762 25169 255 1 4 . 1 1 7 7 MET CA C 7 54.526 54.526 52.499 2.027 25169 256 1 4 . 1 1 7 7 MET CB C 7 34.112 34.112 33.688 0.424 25169 257 1 4 . 1 1 7 7 MET H H 7 8.478 8.478 8.333 0.145 25169 258 1 4 . 1 1 8 8 PRO HA H 8 4.602 4.602 4.590 0.012 25169 259 1 4 . 1 1 8 8 PRO CA C 8 61.549 61.549 64.161 -2.612 25169 260 1 4 . 1 1 8 8 PRO CB C 8 31.542 31.542 31.616 -0.074 25169 261 1 4 . 1 1 9 9 VAL N N 9 112.083 112.083 114.059 -1.976 25169 262 1 4 . 1 1 9 9 VAL HA H 9 4.420 4.420 4.460 -0.040 25169 263 1 4 . 1 1 9 9 VAL CA C 9 60.032 60.032 57.951 2.081 25169 264 1 4 . 1 1 9 9 VAL CB C 9 32.492 32.492 32.899 -0.407 25169 265 1 4 . 1 1 9 9 VAL H H 9 6.646 6.646 7.305 -0.659 25169 266 1 4 . 1 1 10 10 PRO HA H 10 2.875 2.875 4.100 -1.225 25169 267 1 4 . 1 1 10 10 PRO CA C 10 61.584 61.584 61.121 0.463 25169 268 1 4 . 1 1 10 10 PRO CB C 10 30.139 30.139 30.500 -0.361 25169 269 1 4 . 1 1 11 11 PRO HA H 11 4.247 4.247 4.409 -0.162 25169 270 1 4 . 1 1 11 11 PRO CA C 11 63.725 63.725 62.267 1.458 25169 271 1 4 . 1 1 11 11 PRO CB C 11 32.597 32.597 32.862 -0.265 25169 272 1 4 . 1 1 12 12 PHE N N 12 123.347 123.347 119.498 3.849 25169 273 1 4 . 1 1 12 12 PHE HA H 12 4.227 4.227 4.682 -0.455 25169 274 1 4 . 1 1 12 12 PHE CA C 12 58.186 58.186 58.998 -0.812 25169 275 1 4 . 1 1 12 12 PHE CB C 12 35.143 35.143 38.581 -3.438 25169 276 1 4 . 1 1 12 12 PHE H H 12 9.193 9.193 8.231 0.962 25169 277 1 4 . 1 1 13 13 ALA N N 13 118.951 118.951 122.166 -3.215 25169 278 1 4 . 1 1 13 13 ALA HA H 13 4.154 4.154 4.237 -0.083 25169 279 1 4 . 1 1 13 13 ALA CA C 13 51.717 51.717 52.063 -0.346 25169 280 1 4 . 1 1 13 13 ALA CB C 13 19.667 19.667 19.577 0.090 25169 281 1 4 . 1 1 13 13 ALA H H 13 6.983 6.983 7.629 -0.646 25169 282 1 4 . 1 1 14 14 CYS N N 14 119.170 119.170 116.996 2.174 25169 283 1 4 . 1 1 14 14 CYS HA H 14 4.264 4.264 4.166 0.098 25169 284 1 4 . 1 1 14 14 CYS CA C 14 58.350 58.350 59.529 -1.179 25169 285 1 4 . 1 1 14 14 CYS CB C 14 42.848 42.848 26.946 15.902 25169 286 1 4 . 1 1 14 14 CYS H H 14 8.719 8.719 8.252 0.467 25169 287 1 4 . 1 1 15 15 VAL N N 15 126.774 126.774 123.788 2.986 25169 288 1 4 . 1 1 15 15 VAL HA H 15 3.962 3.962 4.148 -0.186 25169 289 1 4 . 1 1 15 15 VAL CA C 15 62.738 62.738 63.392 -0.655 25169 290 1 4 . 1 1 15 15 VAL CB C 15 32.855 32.855 32.483 0.372 25169 291 1 4 . 1 1 15 15 VAL H H 15 8.837 8.837 8.764 0.073 25169 292 1 4 . 1 1 16 16 LYS N N 16 120.776 120.776 119.711 1.065 25169 293 1 4 . 1 1 16 16 LYS HA H 16 4.368 4.368 4.587 -0.219 25169 294 1 4 . 1 1 16 16 LYS CA C 16 56.399 56.399 54.756 1.643 25169 295 1 4 . 1 1 16 16 LYS CB C 16 36.496 36.496 34.582 1.914 25169 296 1 4 . 1 1 16 16 LYS H H 16 7.315 7.315 7.248 0.067 25169 297 1 4 . 1 1 17 17 PHE N N 17 127.566 127.566 122.673 4.893 25169 298 1 4 . 1 1 17 17 PHE HA H 17 4.751 4.751 4.650 0.101 25169 299 1 4 . 1 1 17 17 PHE CB C 17 39.778 39.778 40.567 -0.789 25169 300 1 4 . 1 1 17 17 PHE H H 17 9.192 9.192 8.639 0.553 25169 301 1 4 . 1 1 18 18 CYS N N 18 120.458 120.458 125.354 -4.896 25169 302 1 4 . 1 1 18 18 CYS HA H 18 4.725 4.725 4.717 0.008 25169 303 1 4 . 1 1 18 18 CYS CB C 18 39.572 39.572 27.143 12.429 25169 304 1 4 . 1 1 18 18 CYS H H 18 9.067 9.067 9.203 -0.136 25169 305 1 5 . 1 1 2 2 ARG N N 2 120.203 120.203 120.293 -0.090 25169 306 1 5 . 1 1 2 2 ARG HA H 2 4.406 4.406 4.967 -0.561 25169 307 1 5 . 1 1 2 2 ARG CA C 2 55.314 55.314 54.751 0.563 25169 308 1 5 . 1 1 2 2 ARG CB C 2 32.045 32.045 31.843 0.202 25169 309 1 5 . 1 1 2 2 ARG H H 2 8.729 8.729 8.452 0.277 25169 310 1 5 . 1 1 3 3 CYS N N 3 124.206 124.206 123.962 0.244 25169 311 1 5 . 1 1 3 3 CYS HA H 3 4.227 4.227 3.629 0.598 25169 312 1 5 . 1 1 3 3 CYS CA C 3 58.289 58.289 60.726 -2.437 25169 313 1 5 . 1 1 3 3 CYS CB C 3 42.127 42.127 25.965 16.163 25169 314 1 5 . 1 1 3 3 CYS H H 3 9.237 9.237 9.078 0.159 25169 315 1 5 . 1 1 4 4 CYS N N 4 129.560 129.560 126.667 2.893 25169 316 1 5 . 1 1 4 4 CYS HA H 4 4.796 4.796 4.700 0.096 25169 317 1 5 . 1 1 4 4 CYS CB C 4 40.190 40.190 28.778 11.412 25169 318 1 5 . 1 1 4 4 CYS H H 4 8.979 8.979 8.732 0.247 25169 319 1 5 . 1 1 5 5 LEU N N 5 123.287 123.287 121.782 1.505 25169 320 1 5 . 1 1 5 5 LEU HA H 5 4.368 4.368 4.619 -0.251 25169 321 1 5 . 1 1 5 5 LEU CA C 5 55.950 55.950 55.295 0.654 25169 322 1 5 . 1 1 5 5 LEU CB C 5 44.899 44.899 45.373 -0.474 25169 323 1 5 . 1 1 5 5 LEU H H 5 7.652 7.652 7.529 0.123 25169 324 1 5 . 1 1 6 6 VAL N N 6 126.471 126.471 125.540 0.931 25169 325 1 5 . 1 1 6 6 VAL HA H 6 4.441 4.441 4.215 0.226 25169 326 1 5 . 1 1 6 6 VAL CA C 6 57.277 57.277 60.619 -3.342 25169 327 1 5 . 1 1 6 6 VAL CB C 6 34.170 34.170 34.054 0.116 25169 328 1 5 . 1 1 6 6 VAL H H 6 8.475 8.475 8.235 0.240 25169 329 1 5 . 1 1 7 7 MET N N 7 125.079 125.079 125.060 0.019 25169 330 1 5 . 1 1 7 7 MET HA H 7 4.335 4.335 5.098 -0.763 25169 331 1 5 . 1 1 7 7 MET CA C 7 54.526 54.526 52.503 2.023 25169 332 1 5 . 1 1 7 7 MET CB C 7 34.112 34.112 33.675 0.437 25169 333 1 5 . 1 1 7 7 MET H H 7 8.478 8.478 8.340 0.138 25169 334 1 5 . 1 1 8 8 PRO HA H 8 4.602 4.602 4.614 -0.012 25169 335 1 5 . 1 1 8 8 PRO CA C 8 61.549 61.549 64.475 -2.926 25169 336 1 5 . 1 1 8 8 PRO CB C 8 31.542 31.542 31.653 -0.111 25169 337 1 5 . 1 1 9 9 VAL N N 9 112.083 112.083 114.764 -2.681 25169 338 1 5 . 1 1 9 9 VAL HA H 9 4.420 4.420 4.418 0.002 25169 339 1 5 . 1 1 9 9 VAL CA C 9 60.032 60.032 57.443 2.589 25169 340 1 5 . 1 1 9 9 VAL CB C 9 32.492 32.492 32.782 -0.290 25169 341 1 5 . 1 1 9 9 VAL H H 9 6.646 6.646 7.230 -0.584 25169 342 1 5 . 1 1 10 10 PRO HA H 10 2.875 2.875 4.095 -1.220 25169 343 1 5 . 1 1 10 10 PRO CA C 10 61.584 61.584 61.260 0.324 25169 344 1 5 . 1 1 10 10 PRO CB C 10 30.139 30.139 30.505 -0.366 25169 345 1 5 . 1 1 11 11 PRO HA H 11 4.247 4.247 4.408 -0.161 25169 346 1 5 . 1 1 11 11 PRO CA C 11 63.725 63.725 62.269 1.456 25169 347 1 5 . 1 1 11 11 PRO CB C 11 32.597 32.597 32.862 -0.265 25169 348 1 5 . 1 1 12 12 PHE N N 12 123.347 123.347 119.485 3.862 25169 349 1 5 . 1 1 12 12 PHE HA H 12 4.227 4.227 4.684 -0.457 25169 350 1 5 . 1 1 12 12 PHE CA C 12 58.186 58.186 58.993 -0.807 25169 351 1 5 . 1 1 12 12 PHE CB C 12 35.143 35.143 38.582 -3.439 25169 352 1 5 . 1 1 12 12 PHE H H 12 9.193 9.193 8.229 0.964 25169 353 1 5 . 1 1 13 13 ALA N N 13 118.951 118.951 122.173 -3.222 25169 354 1 5 . 1 1 13 13 ALA HA H 13 4.154 4.154 4.239 -0.085 25169 355 1 5 . 1 1 13 13 ALA CA C 13 51.717 51.717 52.070 -0.353 25169 356 1 5 . 1 1 13 13 ALA CB C 13 19.667 19.667 19.578 0.089 25169 357 1 5 . 1 1 13 13 ALA H H 13 6.983 6.983 7.631 -0.648 25169 358 1 5 . 1 1 14 14 CYS N N 14 119.170 119.170 117.005 2.165 25169 359 1 5 . 1 1 14 14 CYS HA H 14 4.264 4.264 4.172 0.092 25169 360 1 5 . 1 1 14 14 CYS CA C 14 58.350 58.350 59.694 -1.344 25169 361 1 5 . 1 1 14 14 CYS CB C 14 42.848 42.848 26.871 15.977 25169 362 1 5 . 1 1 14 14 CYS H H 14 8.719 8.719 8.261 0.458 25169 363 1 5 . 1 1 15 15 VAL N N 15 126.774 126.774 123.695 3.079 25169 364 1 5 . 1 1 15 15 VAL HA H 15 3.962 3.962 4.060 -0.098 25169 365 1 5 . 1 1 15 15 VAL CA C 15 62.738 62.738 63.849 -1.111 25169 366 1 5 . 1 1 15 15 VAL CB C 15 32.855 32.855 32.606 0.249 25169 367 1 5 . 1 1 15 15 VAL H H 15 8.837 8.837 8.775 0.062 25169 368 1 5 . 1 1 16 16 LYS N N 16 120.776 120.776 119.841 0.935 25169 369 1 5 . 1 1 16 16 LYS HA H 16 4.368 4.368 4.612 -0.244 25169 370 1 5 . 1 1 16 16 LYS CA C 16 56.399 56.399 55.067 1.332 25169 371 1 5 . 1 1 16 16 LYS CB C 16 36.496 36.496 34.407 2.089 25169 372 1 5 . 1 1 16 16 LYS H H 16 7.315 7.315 7.272 0.043 25169 373 1 5 . 1 1 17 17 PHE N N 17 127.566 127.566 123.447 4.119 25169 374 1 5 . 1 1 17 17 PHE HA H 17 4.751 4.751 4.815 -0.064 25169 375 1 5 . 1 1 17 17 PHE CB C 17 39.778 39.778 40.885 -1.107 25169 376 1 5 . 1 1 17 17 PHE H H 17 9.192 9.192 8.517 0.675 25169 377 1 5 . 1 1 18 18 CYS N N 18 120.458 120.458 126.196 -5.738 25169 378 1 5 . 1 1 18 18 CYS HA H 18 4.725 4.725 4.678 0.047 25169 379 1 5 . 1 1 18 18 CYS CB C 18 39.572 39.572 27.989 11.583 25169 380 1 5 . 1 1 18 18 CYS H H 18 9.067 9.067 9.123 -0.056 25169 381 1 6 . 1 1 2 2 ARG N N 2 120.203 120.203 120.400 -0.197 25169 382 1 6 . 1 1 2 2 ARG HA H 2 4.406 4.406 4.982 -0.576 25169 383 1 6 . 1 1 2 2 ARG CA C 2 55.314 55.314 53.708 1.606 25169 384 1 6 . 1 1 2 2 ARG CB C 2 32.045 32.045 33.057 -1.012 25169 385 1 6 . 1 1 2 2 ARG H H 2 8.729 8.729 8.526 0.203 25169 386 1 6 . 1 1 3 3 CYS N N 3 124.206 124.206 121.476 2.730 25169 387 1 6 . 1 1 3 3 CYS HA H 3 4.227 4.227 3.955 0.272 25169 388 1 6 . 1 1 3 3 CYS CA C 3 58.289 58.289 60.342 -2.053 25169 389 1 6 . 1 1 3 3 CYS CB C 3 42.127 42.127 26.273 15.854 25169 390 1 6 . 1 1 3 3 CYS H H 3 9.237 9.237 8.846 0.391 25169 391 1 6 . 1 1 4 4 CYS N N 4 129.560 129.560 126.921 2.639 25169 392 1 6 . 1 1 4 4 CYS HA H 4 4.796 4.796 4.710 0.086 25169 393 1 6 . 1 1 4 4 CYS CB C 4 40.190 40.190 28.585 11.604 25169 394 1 6 . 1 1 4 4 CYS H H 4 8.979 8.979 8.812 0.167 25169 395 1 6 . 1 1 5 5 LEU N N 5 123.287 123.287 121.495 1.792 25169 396 1 6 . 1 1 5 5 LEU HA H 5 4.368 4.368 4.624 -0.256 25169 397 1 6 . 1 1 5 5 LEU CA C 5 55.950 55.950 55.331 0.619 25169 398 1 6 . 1 1 5 5 LEU CB C 5 44.899 44.899 45.352 -0.453 25169 399 1 6 . 1 1 5 5 LEU H H 5 7.652 7.652 7.535 0.117 25169 400 1 6 . 1 1 6 6 VAL N N 6 126.471 126.471 125.651 0.820 25169 401 1 6 . 1 1 6 6 VAL HA H 6 4.441 4.441 4.214 0.227 25169 402 1 6 . 1 1 6 6 VAL CA C 6 57.277 57.277 60.586 -3.309 25169 403 1 6 . 1 1 6 6 VAL CB C 6 34.170 34.170 34.079 0.091 25169 404 1 6 . 1 1 6 6 VAL H H 6 8.475 8.475 8.227 0.248 25169 405 1 6 . 1 1 7 7 MET N N 7 125.079 125.079 124.918 0.161 25169 406 1 6 . 1 1 7 7 MET HA H 7 4.335 4.335 5.096 -0.761 25169 407 1 6 . 1 1 7 7 MET CA C 7 54.526 54.526 52.484 2.042 25169 408 1 6 . 1 1 7 7 MET CB C 7 34.112 34.112 33.681 0.431 25169 409 1 6 . 1 1 7 7 MET H H 7 8.478 8.478 8.341 0.137 25169 410 1 6 . 1 1 8 8 PRO HA H 8 4.602 4.602 4.591 0.011 25169 411 1 6 . 1 1 8 8 PRO CA C 8 61.549 61.549 64.208 -2.659 25169 412 1 6 . 1 1 8 8 PRO CB C 8 31.542 31.542 31.612 -0.070 25169 413 1 6 . 1 1 9 9 VAL N N 9 112.083 112.083 113.953 -1.870 25169 414 1 6 . 1 1 9 9 VAL HA H 9 4.420 4.420 4.478 -0.058 25169 415 1 6 . 1 1 9 9 VAL CA C 9 60.032 60.032 57.809 2.224 25169 416 1 6 . 1 1 9 9 VAL CB C 9 32.492 32.492 32.882 -0.390 25169 417 1 6 . 1 1 9 9 VAL H H 9 6.646 6.646 7.285 -0.639 25169 418 1 6 . 1 1 10 10 PRO HA H 10 2.875 2.875 4.087 -1.212 25169 419 1 6 . 1 1 10 10 PRO CA C 10 61.584 61.584 61.143 0.441 25169 420 1 6 . 1 1 10 10 PRO CB C 10 30.139 30.139 30.503 -0.364 25169 421 1 6 . 1 1 11 11 PRO HA H 11 4.247 4.247 4.403 -0.156 25169 422 1 6 . 1 1 11 11 PRO CA C 11 63.725 63.725 62.274 1.451 25169 423 1 6 . 1 1 11 11 PRO CB C 11 32.597 32.597 32.851 -0.254 25169 424 1 6 . 1 1 12 12 PHE N N 12 123.347 123.347 119.475 3.872 25169 425 1 6 . 1 1 12 12 PHE HA H 12 4.227 4.227 4.684 -0.457 25169 426 1 6 . 1 1 12 12 PHE CA C 12 58.186 58.186 58.959 -0.773 25169 427 1 6 . 1 1 12 12 PHE CB C 12 35.143 35.143 38.570 -3.427 25169 428 1 6 . 1 1 12 12 PHE H H 12 9.193 9.193 8.224 0.969 25169 429 1 6 . 1 1 13 13 ALA N N 13 118.951 118.951 122.196 -3.245 25169 430 1 6 . 1 1 13 13 ALA HA H 13 4.154 4.154 4.228 -0.074 25169 431 1 6 . 1 1 13 13 ALA CA C 13 51.717 51.717 52.049 -0.332 25169 432 1 6 . 1 1 13 13 ALA CB C 13 19.667 19.667 19.565 0.102 25169 433 1 6 . 1 1 13 13 ALA H H 13 6.983 6.983 7.623 -0.640 25169 434 1 6 . 1 1 14 14 CYS N N 14 119.170 119.170 117.239 1.931 25169 435 1 6 . 1 1 14 14 CYS HA H 14 4.264 4.264 4.190 0.074 25169 436 1 6 . 1 1 14 14 CYS CA C 14 58.350 58.350 59.404 -1.054 25169 437 1 6 . 1 1 14 14 CYS CB C 14 42.848 42.848 26.513 16.335 25169 438 1 6 . 1 1 14 14 CYS H H 14 8.719 8.719 8.249 0.470 25169 439 1 6 . 1 1 15 15 VAL N N 15 126.774 126.774 124.522 2.252 25169 440 1 6 . 1 1 15 15 VAL HA H 15 3.962 3.962 3.993 -0.031 25169 441 1 6 . 1 1 15 15 VAL CA C 15 62.738 62.738 64.146 -1.408 25169 442 1 6 . 1 1 15 15 VAL CB C 15 32.855 32.855 32.428 0.427 25169 443 1 6 . 1 1 15 15 VAL H H 15 8.837 8.837 8.737 0.100 25169 444 1 6 . 1 1 16 16 LYS N N 16 120.776 120.776 120.029 0.747 25169 445 1 6 . 1 1 16 16 LYS HA H 16 4.368 4.368 4.556 -0.188 25169 446 1 6 . 1 1 16 16 LYS CA C 16 56.399 56.399 54.794 1.605 25169 447 1 6 . 1 1 16 16 LYS CB C 16 36.496 36.496 34.211 2.285 25169 448 1 6 . 1 1 16 16 LYS H H 16 7.315 7.315 7.281 0.034 25169 449 1 6 . 1 1 17 17 PHE N N 17 127.566 127.566 124.808 2.758 25169 450 1 6 . 1 1 17 17 PHE HA H 17 4.751 4.751 4.833 -0.082 25169 451 1 6 . 1 1 17 17 PHE CB C 17 39.778 39.778 40.509 -0.731 25169 452 1 6 . 1 1 17 17 PHE H H 17 9.192 9.192 8.537 0.655 25169 453 1 6 . 1 1 18 18 CYS N N 18 120.458 120.458 126.044 -5.586 25169 454 1 6 . 1 1 18 18 CYS HA H 18 4.725 4.725 4.633 0.092 25169 455 1 6 . 1 1 18 18 CYS CB C 18 39.572 39.572 27.661 11.911 25169 456 1 6 . 1 1 18 18 CYS H H 18 9.067 9.067 9.222 -0.155 25169 457 1 7 . 1 1 2 2 ARG N N 2 120.203 120.203 118.651 1.552 25169 458 1 7 . 1 1 2 2 ARG HA H 2 4.406 4.406 4.942 -0.536 25169 459 1 7 . 1 1 2 2 ARG CA C 2 55.314 55.314 54.739 0.575 25169 460 1 7 . 1 1 2 2 ARG CB C 2 32.045 32.045 32.316 -0.271 25169 461 1 7 . 1 1 2 2 ARG H H 2 8.729 8.729 8.438 0.291 25169 462 1 7 . 1 1 3 3 CYS N N 3 124.206 124.206 121.297 2.909 25169 463 1 7 . 1 1 3 3 CYS HA H 3 4.227 4.227 4.031 0.196 25169 464 1 7 . 1 1 3 3 CYS CA C 3 58.289 58.289 59.936 -1.647 25169 465 1 7 . 1 1 3 3 CYS CB C 3 42.127 42.127 25.829 16.298 25169 466 1 7 . 1 1 3 3 CYS H H 3 9.237 9.237 8.707 0.530 25169 467 1 7 . 1 1 4 4 CYS N N 4 129.560 129.560 127.182 2.378 25169 468 1 7 . 1 1 4 4 CYS HA H 4 4.796 4.796 4.397 0.399 25169 469 1 7 . 1 1 4 4 CYS CB C 4 40.190 40.190 28.204 11.986 25169 470 1 7 . 1 1 4 4 CYS H H 4 8.979 8.979 8.973 0.006 25169 471 1 7 . 1 1 5 5 LEU N N 5 123.287 123.287 119.207 4.080 25169 472 1 7 . 1 1 5 5 LEU HA H 5 4.368 4.368 4.671 -0.303 25169 473 1 7 . 1 1 5 5 LEU CA C 5 55.950 55.950 55.303 0.646 25169 474 1 7 . 1 1 5 5 LEU CB C 5 44.899 44.899 45.300 -0.401 25169 475 1 7 . 1 1 5 5 LEU H H 5 7.652 7.652 7.580 0.072 25169 476 1 7 . 1 1 6 6 VAL N N 6 126.471 126.471 126.118 0.353 25169 477 1 7 . 1 1 6 6 VAL HA H 6 4.441 4.441 4.230 0.211 25169 478 1 7 . 1 1 6 6 VAL CA C 6 57.277 57.277 60.322 -3.045 25169 479 1 7 . 1 1 6 6 VAL CB C 6 34.170 34.170 34.384 -0.214 25169 480 1 7 . 1 1 6 6 VAL H H 6 8.475 8.475 8.261 0.214 25169 481 1 7 . 1 1 7 7 MET N N 7 125.079 125.079 124.907 0.172 25169 482 1 7 . 1 1 7 7 MET HA H 7 4.335 4.335 5.118 -0.783 25169 483 1 7 . 1 1 7 7 MET CA C 7 54.526 54.526 52.524 2.002 25169 484 1 7 . 1 1 7 7 MET CB C 7 34.112 34.112 33.744 0.368 25169 485 1 7 . 1 1 7 7 MET H H 7 8.478 8.478 8.361 0.117 25169 486 1 7 . 1 1 8 8 PRO HA H 8 4.602 4.602 4.540 0.062 25169 487 1 7 . 1 1 8 8 PRO CA C 8 61.549 61.549 64.466 -2.917 25169 488 1 7 . 1 1 8 8 PRO CB C 8 31.542 31.542 31.634 -0.092 25169 489 1 7 . 1 1 9 9 VAL N N 9 112.083 112.083 114.842 -2.759 25169 490 1 7 . 1 1 9 9 VAL HA H 9 4.420 4.420 4.766 -0.346 25169 491 1 7 . 1 1 9 9 VAL CA C 9 60.032 60.032 57.947 2.085 25169 492 1 7 . 1 1 9 9 VAL CB C 9 32.492 32.492 32.881 -0.389 25169 493 1 7 . 1 1 9 9 VAL H H 9 6.646 6.646 7.338 -0.692 25169 494 1 7 . 1 1 10 10 PRO HA H 10 2.875 2.875 3.945 -1.070 25169 495 1 7 . 1 1 10 10 PRO CA C 10 61.584 61.584 61.295 0.289 25169 496 1 7 . 1 1 10 10 PRO CB C 10 30.139 30.139 30.435 -0.296 25169 497 1 7 . 1 1 11 11 PRO HA H 11 4.247 4.247 4.188 0.059 25169 498 1 7 . 1 1 11 11 PRO CA C 11 63.725 63.725 62.187 1.538 25169 499 1 7 . 1 1 11 11 PRO CB C 11 32.597 32.597 32.766 -0.169 25169 500 1 7 . 1 1 12 12 PHE N N 12 123.347 123.347 119.083 4.264 25169 501 1 7 . 1 1 12 12 PHE HA H 12 4.227 4.227 4.713 -0.486 25169 502 1 7 . 1 1 12 12 PHE CA C 12 58.186 58.186 58.427 -0.241 25169 503 1 7 . 1 1 12 12 PHE CB C 12 35.143 35.143 38.266 -3.123 25169 504 1 7 . 1 1 12 12 PHE H H 12 9.193 9.193 7.734 1.459 25169 505 1 7 . 1 1 13 13 ALA N N 13 118.951 118.951 122.140 -3.189 25169 506 1 7 . 1 1 13 13 ALA HA H 13 4.154 4.154 4.229 -0.075 25169 507 1 7 . 1 1 13 13 ALA CA C 13 51.717 51.717 52.059 -0.342 25169 508 1 7 . 1 1 13 13 ALA CB C 13 19.667 19.667 19.613 0.053 25169 509 1 7 . 1 1 13 13 ALA H H 13 6.983 6.983 7.593 -0.610 25169 510 1 7 . 1 1 14 14 CYS N N 14 119.170 119.170 117.103 2.067 25169 511 1 7 . 1 1 14 14 CYS HA H 14 4.264 4.264 4.180 0.084 25169 512 1 7 . 1 1 14 14 CYS CA C 14 58.350 58.350 59.686 -1.336 25169 513 1 7 . 1 1 14 14 CYS CB C 14 42.848 42.848 26.733 16.115 25169 514 1 7 . 1 1 14 14 CYS H H 14 8.719 8.719 8.261 0.458 25169 515 1 7 . 1 1 15 15 VAL N N 15 126.774 126.774 124.301 2.473 25169 516 1 7 . 1 1 15 15 VAL HA H 15 3.962 3.962 4.028 -0.066 25169 517 1 7 . 1 1 15 15 VAL CA C 15 62.738 62.738 64.379 -1.641 25169 518 1 7 . 1 1 15 15 VAL CB C 15 32.855 32.855 32.597 0.258 25169 519 1 7 . 1 1 15 15 VAL H H 15 8.837 8.837 8.842 -0.005 25169 520 1 7 . 1 1 16 16 LYS N N 16 120.776 120.776 119.983 0.793 25169 521 1 7 . 1 1 16 16 LYS HA H 16 4.368 4.368 4.615 -0.247 25169 522 1 7 . 1 1 16 16 LYS CA C 16 56.399 56.399 55.038 1.361 25169 523 1 7 . 1 1 16 16 LYS CB C 16 36.496 36.496 34.446 2.050 25169 524 1 7 . 1 1 16 16 LYS H H 16 7.315 7.315 7.322 -0.007 25169 525 1 7 . 1 1 17 17 PHE N N 17 127.566 127.566 124.351 3.215 25169 526 1 7 . 1 1 17 17 PHE HA H 17 4.751 4.751 4.967 -0.216 25169 527 1 7 . 1 1 17 17 PHE CB C 17 39.778 39.778 40.821 -1.042 25169 528 1 7 . 1 1 17 17 PHE H H 17 9.192 9.192 8.512 0.680 25169 529 1 7 . 1 1 18 18 CYS N N 18 120.458 120.458 125.934 -5.476 25169 530 1 7 . 1 1 18 18 CYS HA H 18 4.725 4.725 4.588 0.137 25169 531 1 7 . 1 1 18 18 CYS CB C 18 39.572 39.572 27.451 12.121 25169 532 1 7 . 1 1 18 18 CYS H H 18 9.067 9.067 9.074 -0.007 25169 533 1 8 . 1 1 2 2 ARG N N 2 120.203 120.203 119.563 0.640 25169 534 1 8 . 1 1 2 2 ARG HA H 2 4.406 4.406 4.985 -0.579 25169 535 1 8 . 1 1 2 2 ARG CA C 2 55.314 55.314 53.612 1.702 25169 536 1 8 . 1 1 2 2 ARG CB C 2 32.045 32.045 33.001 -0.956 25169 537 1 8 . 1 1 2 2 ARG H H 2 8.729 8.729 8.519 0.210 25169 538 1 8 . 1 1 3 3 CYS N N 3 124.206 124.206 121.105 3.101 25169 539 1 8 . 1 1 3 3 CYS HA H 3 4.227 4.227 4.025 0.202 25169 540 1 8 . 1 1 3 3 CYS CA C 3 58.289 58.289 60.270 -1.980 25169 541 1 8 . 1 1 3 3 CYS CB C 3 42.127 42.127 26.329 15.797 25169 542 1 8 . 1 1 3 3 CYS H H 3 9.237 9.237 8.810 0.427 25169 543 1 8 . 1 1 4 4 CYS N N 4 129.560 129.560 126.835 2.725 25169 544 1 8 . 1 1 4 4 CYS HA H 4 4.796 4.796 4.735 0.061 25169 545 1 8 . 1 1 4 4 CYS CB C 4 40.190 40.190 28.648 11.542 25169 546 1 8 . 1 1 4 4 CYS H H 4 8.979 8.979 8.831 0.148 25169 547 1 8 . 1 1 5 5 LEU N N 5 123.287 123.287 121.670 1.617 25169 548 1 8 . 1 1 5 5 LEU HA H 5 4.368 4.368 4.636 -0.268 25169 549 1 8 . 1 1 5 5 LEU CA C 5 55.950 55.950 54.822 1.128 25169 550 1 8 . 1 1 5 5 LEU CB C 5 44.899 44.899 45.315 -0.416 25169 551 1 8 . 1 1 5 5 LEU H H 5 7.652 7.652 7.555 0.097 25169 552 1 8 . 1 1 6 6 VAL N N 6 126.471 126.471 125.211 1.260 25169 553 1 8 . 1 1 6 6 VAL HA H 6 4.441 4.441 4.209 0.232 25169 554 1 8 . 1 1 6 6 VAL CA C 6 57.277 57.277 60.553 -3.276 25169 555 1 8 . 1 1 6 6 VAL CB C 6 34.170 34.170 34.327 -0.157 25169 556 1 8 . 1 1 6 6 VAL H H 6 8.475 8.475 8.256 0.219 25169 557 1 8 . 1 1 7 7 MET N N 7 125.079 125.079 124.872 0.207 25169 558 1 8 . 1 1 7 7 MET HA H 7 4.335 4.335 5.097 -0.762 25169 559 1 8 . 1 1 7 7 MET CA C 7 54.526 54.526 52.480 2.046 25169 560 1 8 . 1 1 7 7 MET CB C 7 34.112 34.112 33.685 0.427 25169 561 1 8 . 1 1 7 7 MET H H 7 8.478 8.478 8.345 0.133 25169 562 1 8 . 1 1 8 8 PRO HA H 8 4.602 4.602 4.607 -0.005 25169 563 1 8 . 1 1 8 8 PRO CA C 8 61.549 61.549 64.386 -2.837 25169 564 1 8 . 1 1 8 8 PRO CB C 8 31.542 31.542 31.663 -0.121 25169 565 1 8 . 1 1 9 9 VAL N N 9 112.083 112.083 115.077 -2.994 25169 566 1 8 . 1 1 9 9 VAL HA H 9 4.420 4.420 4.413 0.007 25169 567 1 8 . 1 1 9 9 VAL CA C 9 60.032 60.032 57.195 2.837 25169 568 1 8 . 1 1 9 9 VAL CB C 9 32.492 32.492 32.636 -0.144 25169 569 1 8 . 1 1 9 9 VAL H H 9 6.646 6.646 7.315 -0.669 25169 570 1 8 . 1 1 10 10 PRO HA H 10 2.875 2.875 4.096 -1.221 25169 571 1 8 . 1 1 10 10 PRO CA C 10 61.584 61.584 61.034 0.550 25169 572 1 8 . 1 1 10 10 PRO CB C 10 30.139 30.139 30.500 -0.361 25169 573 1 8 . 1 1 11 11 PRO HA H 11 4.247 4.247 4.400 -0.153 25169 574 1 8 . 1 1 11 11 PRO CA C 11 63.725 63.725 62.276 1.449 25169 575 1 8 . 1 1 11 11 PRO CB C 11 32.597 32.597 32.850 -0.253 25169 576 1 8 . 1 1 12 12 PHE N N 12 123.347 123.347 119.458 3.889 25169 577 1 8 . 1 1 12 12 PHE HA H 12 4.227 4.227 4.683 -0.456 25169 578 1 8 . 1 1 12 12 PHE CA C 12 58.186 58.186 58.981 -0.795 25169 579 1 8 . 1 1 12 12 PHE CB C 12 35.143 35.143 38.564 -3.421 25169 580 1 8 . 1 1 12 12 PHE H H 12 9.193 9.193 8.226 0.967 25169 581 1 8 . 1 1 13 13 ALA N N 13 118.951 118.951 122.188 -3.237 25169 582 1 8 . 1 1 13 13 ALA HA H 13 4.154 4.154 4.228 -0.074 25169 583 1 8 . 1 1 13 13 ALA CA C 13 51.717 51.717 52.053 -0.336 25169 584 1 8 . 1 1 13 13 ALA CB C 13 19.667 19.667 19.560 0.107 25169 585 1 8 . 1 1 13 13 ALA H H 13 6.983 6.983 7.624 -0.641 25169 586 1 8 . 1 1 14 14 CYS N N 14 119.170 119.170 117.115 2.055 25169 587 1 8 . 1 1 14 14 CYS HA H 14 4.264 4.264 4.168 0.096 25169 588 1 8 . 1 1 14 14 CYS CA C 14 58.350 58.350 59.336 -0.986 25169 589 1 8 . 1 1 14 14 CYS CB C 14 42.848 42.848 26.954 15.894 25169 590 1 8 . 1 1 14 14 CYS H H 14 8.719 8.719 8.213 0.506 25169 591 1 8 . 1 1 15 15 VAL N N 15 126.774 126.774 123.875 2.899 25169 592 1 8 . 1 1 15 15 VAL HA H 15 3.962 3.962 4.145 -0.183 25169 593 1 8 . 1 1 15 15 VAL CA C 15 62.738 62.738 63.773 -1.035 25169 594 1 8 . 1 1 15 15 VAL CB C 15 32.855 32.855 32.377 0.478 25169 595 1 8 . 1 1 15 15 VAL H H 15 8.837 8.837 8.927 -0.090 25169 596 1 8 . 1 1 16 16 LYS N N 16 120.776 120.776 119.901 0.875 25169 597 1 8 . 1 1 16 16 LYS HA H 16 4.368 4.368 4.568 -0.200 25169 598 1 8 . 1 1 16 16 LYS CA C 16 56.399 56.399 54.602 1.798 25169 599 1 8 . 1 1 16 16 LYS CB C 16 36.496 36.496 34.440 2.056 25169 600 1 8 . 1 1 16 16 LYS H H 16 7.315 7.315 7.267 0.048 25169 601 1 8 . 1 1 17 17 PHE N N 17 127.566 127.566 123.349 4.217 25169 602 1 8 . 1 1 17 17 PHE HA H 17 4.751 4.751 4.770 -0.019 25169 603 1 8 . 1 1 17 17 PHE CB C 17 39.778 39.778 40.285 -0.507 25169 604 1 8 . 1 1 17 17 PHE H H 17 9.192 9.192 8.634 0.558 25169 605 1 8 . 1 1 18 18 CYS N N 18 120.458 120.458 126.280 -5.822 25169 606 1 8 . 1 1 18 18 CYS HA H 18 4.725 4.725 4.762 -0.037 25169 607 1 8 . 1 1 18 18 CYS CB C 18 39.572 39.572 27.241 12.331 25169 608 1 8 . 1 1 18 18 CYS H H 18 9.067 9.067 9.147 -0.080 25169 609 1 9 . 1 1 2 2 ARG N N 2 120.203 120.203 119.942 0.261 25169 610 1 9 . 1 1 2 2 ARG HA H 2 4.406 4.406 4.952 -0.546 25169 611 1 9 . 1 1 2 2 ARG CA C 2 55.314 55.314 54.298 1.016 25169 612 1 9 . 1 1 2 2 ARG CB C 2 32.045 32.045 32.256 -0.211 25169 613 1 9 . 1 1 2 2 ARG H H 2 8.729 8.729 8.540 0.189 25169 614 1 9 . 1 1 3 3 CYS N N 3 124.206 124.206 120.800 3.406 25169 615 1 9 . 1 1 3 3 CYS HA H 3 4.227 4.227 3.994 0.233 25169 616 1 9 . 1 1 3 3 CYS CA C 3 58.289 58.289 60.120 -1.831 25169 617 1 9 . 1 1 3 3 CYS CB C 3 42.127 42.127 26.236 15.891 25169 618 1 9 . 1 1 3 3 CYS H H 3 9.237 9.237 8.768 0.469 25169 619 1 9 . 1 1 4 4 CYS N N 4 129.560 129.560 126.759 2.801 25169 620 1 9 . 1 1 4 4 CYS HA H 4 4.796 4.796 4.443 0.353 25169 621 1 9 . 1 1 4 4 CYS CB C 4 40.190 40.190 28.372 11.818 25169 622 1 9 . 1 1 4 4 CYS H H 4 8.979 8.979 8.927 0.052 25169 623 1 9 . 1 1 5 5 LEU N N 5 123.287 123.287 119.711 3.576 25169 624 1 9 . 1 1 5 5 LEU HA H 5 4.368 4.368 4.678 -0.310 25169 625 1 9 . 1 1 5 5 LEU CA C 5 55.950 55.950 54.786 1.164 25169 626 1 9 . 1 1 5 5 LEU CB C 5 44.899 44.899 45.288 -0.389 25169 627 1 9 . 1 1 5 5 LEU H H 5 7.652 7.652 7.619 0.033 25169 628 1 9 . 1 1 6 6 VAL N N 6 126.471 126.471 125.610 0.861 25169 629 1 9 . 1 1 6 6 VAL HA H 6 4.441 4.441 4.182 0.259 25169 630 1 9 . 1 1 6 6 VAL CA C 6 57.277 57.277 60.498 -3.221 25169 631 1 9 . 1 1 6 6 VAL CB C 6 34.170 34.170 34.536 -0.366 25169 632 1 9 . 1 1 6 6 VAL H H 6 8.475 8.475 8.250 0.225 25169 633 1 9 . 1 1 7 7 MET N N 7 125.079 125.079 124.823 0.256 25169 634 1 9 . 1 1 7 7 MET HA H 7 4.335 4.335 5.114 -0.779 25169 635 1 9 . 1 1 7 7 MET CA C 7 54.526 54.526 52.519 2.007 25169 636 1 9 . 1 1 7 7 MET CB C 7 34.112 34.112 33.744 0.368 25169 637 1 9 . 1 1 7 7 MET H H 7 8.478 8.478 8.358 0.120 25169 638 1 9 . 1 1 8 8 PRO HA H 8 4.602 4.602 4.518 0.084 25169 639 1 9 . 1 1 8 8 PRO CA C 8 61.549 61.549 64.209 -2.660 25169 640 1 9 . 1 1 8 8 PRO CB C 8 31.542 31.542 31.616 -0.074 25169 641 1 9 . 1 1 9 9 VAL N N 9 112.083 112.083 114.361 -2.278 25169 642 1 9 . 1 1 9 9 VAL HA H 9 4.420 4.420 4.793 -0.373 25169 643 1 9 . 1 1 9 9 VAL CA C 9 60.032 60.032 58.203 1.829 25169 644 1 9 . 1 1 9 9 VAL CB C 9 32.492 32.492 32.897 -0.405 25169 645 1 9 . 1 1 9 9 VAL H H 9 6.646 6.646 7.409 -0.763 25169 646 1 9 . 1 1 10 10 PRO HA H 10 2.875 2.875 3.951 -1.076 25169 647 1 9 . 1 1 10 10 PRO CA C 10 61.584 61.584 61.141 0.443 25169 648 1 9 . 1 1 10 10 PRO CB C 10 30.139 30.139 30.429 -0.290 25169 649 1 9 . 1 1 11 11 PRO HA H 11 4.247 4.247 4.185 0.062 25169 650 1 9 . 1 1 11 11 PRO CA C 11 63.725 63.725 62.196 1.529 25169 651 1 9 . 1 1 11 11 PRO CB C 11 32.597 32.597 32.758 -0.161 25169 652 1 9 . 1 1 12 12 PHE N N 12 123.347 123.347 119.113 4.234 25169 653 1 9 . 1 1 12 12 PHE HA H 12 4.227 4.227 4.712 -0.485 25169 654 1 9 . 1 1 12 12 PHE CA C 12 58.186 58.186 58.435 -0.249 25169 655 1 9 . 1 1 12 12 PHE CB C 12 35.143 35.143 38.262 -3.119 25169 656 1 9 . 1 1 12 12 PHE H H 12 9.193 9.193 7.729 1.464 25169 657 1 9 . 1 1 13 13 ALA N N 13 118.951 118.951 122.158 -3.207 25169 658 1 9 . 1 1 13 13 ALA HA H 13 4.154 4.154 4.230 -0.076 25169 659 1 9 . 1 1 13 13 ALA CA C 13 51.717 51.717 52.050 -0.333 25169 660 1 9 . 1 1 13 13 ALA CB C 13 19.667 19.667 19.602 0.066 25169 661 1 9 . 1 1 13 13 ALA H H 13 6.983 6.983 7.594 -0.611 25169 662 1 9 . 1 1 14 14 CYS N N 14 119.170 119.170 117.116 2.054 25169 663 1 9 . 1 1 14 14 CYS HA H 14 4.264 4.264 4.181 0.083 25169 664 1 9 . 1 1 14 14 CYS CA C 14 58.350 58.350 59.411 -1.062 25169 665 1 9 . 1 1 14 14 CYS CB C 14 42.848 42.848 27.026 15.822 25169 666 1 9 . 1 1 14 14 CYS H H 14 8.719 8.719 8.257 0.462 25169 667 1 9 . 1 1 15 15 VAL N N 15 126.774 126.774 123.686 3.088 25169 668 1 9 . 1 1 15 15 VAL HA H 15 3.962 3.962 4.143 -0.181 25169 669 1 9 . 1 1 15 15 VAL CA C 15 62.738 62.738 63.565 -0.827 25169 670 1 9 . 1 1 15 15 VAL CB C 15 32.855 32.855 32.399 0.456 25169 671 1 9 . 1 1 15 15 VAL H H 15 8.837 8.837 8.838 -0.001 25169 672 1 9 . 1 1 16 16 LYS N N 16 120.776 120.776 119.697 1.079 25169 673 1 9 . 1 1 16 16 LYS HA H 16 4.368 4.368 4.610 -0.242 25169 674 1 9 . 1 1 16 16 LYS CA C 16 56.399 56.399 54.825 1.573 25169 675 1 9 . 1 1 16 16 LYS CB C 16 36.496 36.496 34.405 2.091 25169 676 1 9 . 1 1 16 16 LYS H H 16 7.315 7.315 7.309 0.006 25169 677 1 9 . 1 1 17 17 PHE N N 17 127.566 127.566 123.604 3.962 25169 678 1 9 . 1 1 17 17 PHE HA H 17 4.751 4.751 4.945 -0.194 25169 679 1 9 . 1 1 17 17 PHE CB C 17 39.778 39.778 40.804 -1.026 25169 680 1 9 . 1 1 17 17 PHE H H 17 9.192 9.192 8.535 0.657 25169 681 1 9 . 1 1 18 18 CYS N N 18 120.458 120.458 125.418 -4.960 25169 682 1 9 . 1 1 18 18 CYS HA H 18 4.725 4.725 4.697 0.028 25169 683 1 9 . 1 1 18 18 CYS CB C 18 39.572 39.572 27.017 12.555 25169 684 1 9 . 1 1 18 18 CYS H H 18 9.067 9.067 9.070 -0.003 25169 685 1 10 . 1 1 2 2 ARG N N 2 120.203 120.203 121.311 -1.108 25169 686 1 10 . 1 1 2 2 ARG HA H 2 4.406 4.406 4.927 -0.521 25169 687 1 10 . 1 1 2 2 ARG CA C 2 55.314 55.314 54.864 0.450 25169 688 1 10 . 1 1 2 2 ARG CB C 2 32.045 32.045 32.424 -0.379 25169 689 1 10 . 1 1 2 2 ARG H H 2 8.729 8.729 8.494 0.235 25169 690 1 10 . 1 1 3 3 CYS N N 3 124.206 124.206 123.787 0.419 25169 691 1 10 . 1 1 3 3 CYS HA H 3 4.227 4.227 4.019 0.208 25169 692 1 10 . 1 1 3 3 CYS CA C 3 58.289 58.289 60.827 -2.538 25169 693 1 10 . 1 1 3 3 CYS CB C 3 42.127 42.127 26.203 15.924 25169 694 1 10 . 1 1 3 3 CYS H H 3 9.237 9.237 9.095 0.142 25169 695 1 10 . 1 1 4 4 CYS N N 4 129.560 129.560 126.212 3.348 25169 696 1 10 . 1 1 4 4 CYS HA H 4 4.796 4.796 4.443 0.353 25169 697 1 10 . 1 1 4 4 CYS CB C 4 40.190 40.190 28.500 11.691 25169 698 1 10 . 1 1 4 4 CYS H H 4 8.979 8.979 8.804 0.175 25169 699 1 10 . 1 1 5 5 LEU N N 5 123.287 123.287 122.041 1.246 25169 700 1 10 . 1 1 5 5 LEU HA H 5 4.368 4.368 4.573 -0.205 25169 701 1 10 . 1 1 5 5 LEU CA C 5 55.950 55.950 55.353 0.597 25169 702 1 10 . 1 1 5 5 LEU CB C 5 44.899 44.899 45.505 -0.606 25169 703 1 10 . 1 1 5 5 LEU H H 5 7.652 7.652 7.588 0.064 25169 704 1 10 . 1 1 6 6 VAL N N 6 126.471 126.471 125.722 0.749 25169 705 1 10 . 1 1 6 6 VAL HA H 6 4.441 4.441 4.204 0.237 25169 706 1 10 . 1 1 6 6 VAL CA C 6 57.277 57.277 60.110 -2.833 25169 707 1 10 . 1 1 6 6 VAL CB C 6 34.170 34.170 33.628 0.542 25169 708 1 10 . 1 1 6 6 VAL H H 6 8.475 8.475 8.276 0.199 25169 709 1 10 . 1 1 7 7 MET N N 7 125.079 125.079 125.227 -0.148 25169 710 1 10 . 1 1 7 7 MET HA H 7 4.335 4.335 5.068 -0.733 25169 711 1 10 . 1 1 7 7 MET CA C 7 54.526 54.526 52.661 1.865 25169 712 1 10 . 1 1 7 7 MET CB C 7 34.112 34.112 33.221 0.891 25169 713 1 10 . 1 1 7 7 MET H H 7 8.478 8.478 8.292 0.186 25169 714 1 10 . 1 1 8 8 PRO HA H 8 4.602 4.602 4.593 0.009 25169 715 1 10 . 1 1 8 8 PRO CA C 8 61.549 61.549 64.225 -2.676 25169 716 1 10 . 1 1 8 8 PRO CB C 8 31.542 31.542 31.609 -0.067 25169 717 1 10 . 1 1 9 9 VAL N N 9 112.083 112.083 113.940 -1.857 25169 718 1 10 . 1 1 9 9 VAL HA H 9 4.420 4.420 4.482 -0.062 25169 719 1 10 . 1 1 9 9 VAL CA C 9 60.032 60.032 57.750 2.282 25169 720 1 10 . 1 1 9 9 VAL CB C 9 32.492 32.492 32.884 -0.392 25169 721 1 10 . 1 1 9 9 VAL H H 9 6.646 6.646 7.273 -0.627 25169 722 1 10 . 1 1 10 10 PRO HA H 10 2.875 2.875 4.085 -1.210 25169 723 1 10 . 1 1 10 10 PRO CA C 10 61.584 61.584 61.164 0.420 25169 724 1 10 . 1 1 10 10 PRO CB C 10 30.139 30.139 30.503 -0.364 25169 725 1 10 . 1 1 11 11 PRO HA H 11 4.247 4.247 4.402 -0.155 25169 726 1 10 . 1 1 11 11 PRO CA C 11 63.725 63.725 62.271 1.454 25169 727 1 10 . 1 1 11 11 PRO CB C 11 32.597 32.597 32.848 -0.251 25169 728 1 10 . 1 1 12 12 PHE N N 12 123.347 123.347 119.474 3.873 25169 729 1 10 . 1 1 12 12 PHE HA H 12 4.227 4.227 4.682 -0.455 25169 730 1 10 . 1 1 12 12 PHE CA C 12 58.186 58.186 58.959 -0.772 25169 731 1 10 . 1 1 12 12 PHE CB C 12 35.143 35.143 38.570 -3.427 25169 732 1 10 . 1 1 12 12 PHE H H 12 9.193 9.193 8.223 0.970 25169 733 1 10 . 1 1 13 13 ALA N N 13 118.951 118.951 122.192 -3.241 25169 734 1 10 . 1 1 13 13 ALA HA H 13 4.154 4.154 4.227 -0.073 25169 735 1 10 . 1 1 13 13 ALA CA C 13 51.717 51.717 52.048 -0.331 25169 736 1 10 . 1 1 13 13 ALA CB C 13 19.667 19.667 19.558 0.109 25169 737 1 10 . 1 1 13 13 ALA H H 13 6.983 6.983 7.622 -0.639 25169 738 1 10 . 1 1 14 14 CYS N N 14 119.170 119.170 117.164 2.006 25169 739 1 10 . 1 1 14 14 CYS HA H 14 4.264 4.264 4.159 0.105 25169 740 1 10 . 1 1 14 14 CYS CA C 14 58.350 58.350 59.320 -0.970 25169 741 1 10 . 1 1 14 14 CYS CB C 14 42.848 42.848 26.833 16.015 25169 742 1 10 . 1 1 14 14 CYS H H 14 8.719 8.719 8.206 0.513 25169 743 1 10 . 1 1 15 15 VAL N N 15 126.774 126.774 124.043 2.731 25169 744 1 10 . 1 1 15 15 VAL HA H 15 3.962 3.962 4.079 -0.117 25169 745 1 10 . 1 1 15 15 VAL CA C 15 62.738 62.738 63.746 -1.008 25169 746 1 10 . 1 1 15 15 VAL CB C 15 32.855 32.855 32.285 0.570 25169 747 1 10 . 1 1 15 15 VAL H H 15 8.837 8.837 8.803 0.034 25169 748 1 10 . 1 1 16 16 LYS N N 16 120.776 120.776 120.072 0.704 25169 749 1 10 . 1 1 16 16 LYS HA H 16 4.368 4.368 4.540 -0.172 25169 750 1 10 . 1 1 16 16 LYS CA C 16 56.399 56.399 54.779 1.619 25169 751 1 10 . 1 1 16 16 LYS CB C 16 36.496 36.496 33.974 2.522 25169 752 1 10 . 1 1 16 16 LYS H H 16 7.315 7.315 7.264 0.051 25169 753 1 10 . 1 1 17 17 PHE N N 17 127.566 127.566 124.607 2.959 25169 754 1 10 . 1 1 17 17 PHE HA H 17 4.751 4.751 4.615 0.136 25169 755 1 10 . 1 1 17 17 PHE CB C 17 39.778 39.778 40.445 -0.667 25169 756 1 10 . 1 1 17 17 PHE H H 17 9.192 9.192 8.548 0.644 25169 757 1 10 . 1 1 18 18 CYS N N 18 120.458 120.458 125.995 -5.537 25169 758 1 10 . 1 1 18 18 CYS HA H 18 4.725 4.725 4.615 0.110 25169 759 1 10 . 1 1 18 18 CYS CB C 18 39.572 39.572 27.727 11.845 25169 760 1 10 . 1 1 18 18 CYS H H 18 9.067 9.067 9.156 -0.089 25169 761 1 11 . 1 1 2 2 ARG N N 2 120.203 120.203 119.875 0.328 25169 762 1 11 . 1 1 2 2 ARG HA H 2 4.406 4.406 4.915 -0.509 25169 763 1 11 . 1 1 2 2 ARG CA C 2 55.314 55.314 54.569 0.745 25169 764 1 11 . 1 1 2 2 ARG CB C 2 32.045 32.045 33.096 -1.052 25169 765 1 11 . 1 1 2 2 ARG H H 2 8.729 8.729 8.448 0.281 25169 766 1 11 . 1 1 3 3 CYS N N 3 124.206 124.206 121.365 2.841 25169 767 1 11 . 1 1 3 3 CYS HA H 3 4.227 4.227 4.107 0.120 25169 768 1 11 . 1 1 3 3 CYS CA C 3 58.289 58.289 59.894 -1.605 25169 769 1 11 . 1 1 3 3 CYS CB C 3 42.127 42.127 25.975 16.152 25169 770 1 11 . 1 1 3 3 CYS H H 3 9.237 9.237 8.694 0.543 25169 771 1 11 . 1 1 4 4 CYS N N 4 129.560 129.560 126.553 3.007 25169 772 1 11 . 1 1 4 4 CYS HA H 4 4.796 4.796 4.427 0.369 25169 773 1 11 . 1 1 4 4 CYS CB C 4 40.190 40.190 28.479 11.711 25169 774 1 11 . 1 1 4 4 CYS H H 4 8.979 8.979 8.805 0.174 25169 775 1 11 . 1 1 5 5 LEU N N 5 123.287 123.287 121.967 1.320 25169 776 1 11 . 1 1 5 5 LEU HA H 5 4.368 4.368 4.551 -0.183 25169 777 1 11 . 1 1 5 5 LEU CA C 5 55.950 55.950 55.360 0.590 25169 778 1 11 . 1 1 5 5 LEU CB C 5 44.899 44.899 46.032 -1.133 25169 779 1 11 . 1 1 5 5 LEU H H 5 7.652 7.652 7.562 0.090 25169 780 1 11 . 1 1 6 6 VAL N N 6 126.471 126.471 124.571 1.900 25169 781 1 11 . 1 1 6 6 VAL HA H 6 4.441 4.441 4.237 0.204 25169 782 1 11 . 1 1 6 6 VAL CA C 6 57.277 57.277 59.895 -2.619 25169 783 1 11 . 1 1 6 6 VAL CB C 6 34.170 34.170 33.788 0.381 25169 784 1 11 . 1 1 6 6 VAL H H 6 8.475 8.475 8.167 0.308 25169 785 1 11 . 1 1 7 7 MET N N 7 125.079 125.079 125.593 -0.514 25169 786 1 11 . 1 1 7 7 MET HA H 7 4.335 4.335 5.103 -0.768 25169 787 1 11 . 1 1 7 7 MET CA C 7 54.526 54.526 52.707 1.819 25169 788 1 11 . 1 1 7 7 MET CB C 7 34.112 34.112 33.771 0.341 25169 789 1 11 . 1 1 7 7 MET H H 7 8.478 8.478 8.332 0.146 25169 790 1 11 . 1 1 8 8 PRO HA H 8 4.602 4.602 4.593 0.009 25169 791 1 11 . 1 1 8 8 PRO CA C 8 61.549 61.549 64.202 -2.653 25169 792 1 11 . 1 1 8 8 PRO CB C 8 31.542 31.542 31.613 -0.071 25169 793 1 11 . 1 1 9 9 VAL N N 9 112.083 112.083 113.945 -1.862 25169 794 1 11 . 1 1 9 9 VAL HA H 9 4.420 4.420 4.480 -0.060 25169 795 1 11 . 1 1 9 9 VAL CA C 9 60.032 60.032 57.800 2.232 25169 796 1 11 . 1 1 9 9 VAL CB C 9 32.492 32.492 32.875 -0.383 25169 797 1 11 . 1 1 9 9 VAL H H 9 6.646 6.646 7.285 -0.639 25169 798 1 11 . 1 1 10 10 PRO HA H 10 2.875 2.875 4.091 -1.216 25169 799 1 11 . 1 1 10 10 PRO CA C 10 61.584 61.584 61.150 0.434 25169 800 1 11 . 1 1 10 10 PRO CB C 10 30.139 30.139 30.504 -0.365 25169 801 1 11 . 1 1 11 11 PRO HA H 11 4.247 4.247 4.406 -0.159 25169 802 1 11 . 1 1 11 11 PRO CA C 11 63.725 63.725 62.277 1.448 25169 803 1 11 . 1 1 11 11 PRO CB C 11 32.597 32.597 32.855 -0.258 25169 804 1 11 . 1 1 12 12 PHE N N 12 123.347 123.347 119.481 3.866 25169 805 1 11 . 1 1 12 12 PHE HA H 12 4.227 4.227 4.686 -0.459 25169 806 1 11 . 1 1 12 12 PHE CA C 12 58.186 58.186 58.965 -0.779 25169 807 1 11 . 1 1 12 12 PHE CB C 12 35.143 35.143 38.573 -3.430 25169 808 1 11 . 1 1 12 12 PHE H H 12 9.193 9.193 8.226 0.967 25169 809 1 11 . 1 1 13 13 ALA N N 13 118.951 118.951 122.207 -3.256 25169 810 1 11 . 1 1 13 13 ALA HA H 13 4.154 4.154 4.240 -0.086 25169 811 1 11 . 1 1 13 13 ALA CA C 13 51.717 51.717 52.076 -0.359 25169 812 1 11 . 1 1 13 13 ALA CB C 13 19.667 19.667 19.579 0.088 25169 813 1 11 . 1 1 13 13 ALA H H 13 6.983 6.983 7.634 -0.651 25169 814 1 11 . 1 1 14 14 CYS N N 14 119.170 119.170 117.104 2.066 25169 815 1 11 . 1 1 14 14 CYS HA H 14 4.264 4.264 4.170 0.094 25169 816 1 11 . 1 1 14 14 CYS CA C 14 58.350 58.350 59.643 -1.293 25169 817 1 11 . 1 1 14 14 CYS CB C 14 42.848 42.848 26.732 16.116 25169 818 1 11 . 1 1 14 14 CYS H H 14 8.719 8.719 8.263 0.456 25169 819 1 11 . 1 1 15 15 VAL N N 15 126.774 126.774 124.060 2.714 25169 820 1 11 . 1 1 15 15 VAL HA H 15 3.962 3.962 4.032 -0.070 25169 821 1 11 . 1 1 15 15 VAL CA C 15 62.738 62.738 64.246 -1.508 25169 822 1 11 . 1 1 15 15 VAL CB C 15 32.855 32.855 32.557 0.298 25169 823 1 11 . 1 1 15 15 VAL H H 15 8.837 8.837 8.847 -0.010 25169 824 1 11 . 1 1 16 16 LYS N N 16 120.776 120.776 120.127 0.649 25169 825 1 11 . 1 1 16 16 LYS HA H 16 4.368 4.368 4.613 -0.245 25169 826 1 11 . 1 1 16 16 LYS CA C 16 56.399 56.399 54.915 1.484 25169 827 1 11 . 1 1 16 16 LYS CB C 16 36.496 36.496 34.206 2.290 25169 828 1 11 . 1 1 16 16 LYS H H 16 7.315 7.315 7.295 0.020 25169 829 1 11 . 1 1 17 17 PHE N N 17 127.566 127.566 123.972 3.594 25169 830 1 11 . 1 1 17 17 PHE HA H 17 4.751 4.751 4.987 -0.236 25169 831 1 11 . 1 1 17 17 PHE CB C 17 39.778 39.778 40.735 -0.957 25169 832 1 11 . 1 1 17 17 PHE H H 17 9.192 9.192 8.532 0.660 25169 833 1 11 . 1 1 18 18 CYS N N 18 120.458 120.458 125.375 -4.917 25169 834 1 11 . 1 1 18 18 CYS HA H 18 4.725 4.725 4.682 0.043 25169 835 1 11 . 1 1 18 18 CYS CB C 18 39.572 39.572 26.633 12.939 25169 836 1 11 . 1 1 18 18 CYS H H 18 9.067 9.067 9.071 -0.004 25169 837 1 12 . 1 1 2 2 ARG N N 2 120.203 120.203 119.810 0.393 25169 838 1 12 . 1 1 2 2 ARG HA H 2 4.406 4.406 4.895 -0.489 25169 839 1 12 . 1 1 2 2 ARG CA C 2 55.314 55.314 54.912 0.402 25169 840 1 12 . 1 1 2 2 ARG CB C 2 32.045 32.045 32.447 -0.402 25169 841 1 12 . 1 1 2 2 ARG H H 2 8.729 8.729 8.459 0.270 25169 842 1 12 . 1 1 3 3 CYS N N 3 124.206 124.206 123.842 0.364 25169 843 1 12 . 1 1 3 3 CYS HA H 3 4.227 4.227 4.247 -0.020 25169 844 1 12 . 1 1 3 3 CYS CA C 3 58.289 58.289 60.918 -2.629 25169 845 1 12 . 1 1 3 3 CYS CB C 3 42.127 42.127 26.186 15.941 25169 846 1 12 . 1 1 3 3 CYS H H 3 9.237 9.237 9.083 0.154 25169 847 1 12 . 1 1 4 4 CYS N N 4 129.560 129.560 126.365 3.195 25169 848 1 12 . 1 1 4 4 CYS HA H 4 4.796 4.796 4.449 0.347 25169 849 1 12 . 1 1 4 4 CYS CB C 4 40.190 40.190 28.446 11.744 25169 850 1 12 . 1 1 4 4 CYS H H 4 8.979 8.979 8.875 0.104 25169 851 1 12 . 1 1 5 5 LEU N N 5 123.287 123.287 122.217 1.070 25169 852 1 12 . 1 1 5 5 LEU HA H 5 4.368 4.368 4.603 -0.235 25169 853 1 12 . 1 1 5 5 LEU CA C 5 55.950 55.950 55.417 0.533 25169 854 1 12 . 1 1 5 5 LEU CB C 5 44.899 44.899 45.745 -0.846 25169 855 1 12 . 1 1 5 5 LEU H H 5 7.652 7.652 7.592 0.060 25169 856 1 12 . 1 1 6 6 VAL N N 6 126.471 126.471 125.472 0.999 25169 857 1 12 . 1 1 6 6 VAL HA H 6 4.441 4.441 4.247 0.194 25169 858 1 12 . 1 1 6 6 VAL CA C 6 57.277 57.277 59.828 -2.551 25169 859 1 12 . 1 1 6 6 VAL CB C 6 34.170 34.170 33.889 0.281 25169 860 1 12 . 1 1 6 6 VAL H H 6 8.475 8.475 8.182 0.293 25169 861 1 12 . 1 1 7 7 MET N N 7 125.079 125.079 125.536 -0.457 25169 862 1 12 . 1 1 7 7 MET HA H 7 4.335 4.335 5.101 -0.766 25169 863 1 12 . 1 1 7 7 MET CA C 7 54.526 54.526 52.698 1.828 25169 864 1 12 . 1 1 7 7 MET CB C 7 34.112 34.112 33.759 0.353 25169 865 1 12 . 1 1 7 7 MET H H 7 8.478 8.478 8.332 0.146 25169 866 1 12 . 1 1 8 8 PRO HA H 8 4.602 4.602 4.603 -0.001 25169 867 1 12 . 1 1 8 8 PRO CA C 8 61.549 61.549 64.342 -2.793 25169 868 1 12 . 1 1 8 8 PRO CB C 8 31.542 31.542 31.664 -0.122 25169 869 1 12 . 1 1 9 9 VAL N N 9 112.083 112.083 114.979 -2.896 25169 870 1 12 . 1 1 9 9 VAL HA H 9 4.420 4.420 4.410 0.010 25169 871 1 12 . 1 1 9 9 VAL CA C 9 60.032 60.032 57.358 2.674 25169 872 1 12 . 1 1 9 9 VAL CB C 9 32.492 32.492 32.706 -0.214 25169 873 1 12 . 1 1 9 9 VAL H H 9 6.646 6.646 7.322 -0.676 25169 874 1 12 . 1 1 10 10 PRO HA H 10 2.875 2.875 4.097 -1.222 25169 875 1 12 . 1 1 10 10 PRO CA C 10 61.584 61.584 61.013 0.571 25169 876 1 12 . 1 1 10 10 PRO CB C 10 30.139 30.139 30.500 -0.361 25169 877 1 12 . 1 1 11 11 PRO HA H 11 4.247 4.247 4.398 -0.151 25169 878 1 12 . 1 1 11 11 PRO CA C 11 63.725 63.725 62.274 1.451 25169 879 1 12 . 1 1 11 11 PRO CB C 11 32.597 32.597 32.841 -0.244 25169 880 1 12 . 1 1 12 12 PHE N N 12 123.347 123.347 119.472 3.875 25169 881 1 12 . 1 1 12 12 PHE HA H 12 4.227 4.227 4.680 -0.453 25169 882 1 12 . 1 1 12 12 PHE CA C 12 58.186 58.186 58.981 -0.795 25169 883 1 12 . 1 1 12 12 PHE CB C 12 35.143 35.143 38.561 -3.418 25169 884 1 12 . 1 1 12 12 PHE H H 12 9.193 9.193 8.226 0.967 25169 885 1 12 . 1 1 13 13 ALA N N 13 118.951 118.951 122.181 -3.230 25169 886 1 12 . 1 1 13 13 ALA HA H 13 4.154 4.154 4.225 -0.071 25169 887 1 12 . 1 1 13 13 ALA CA C 13 51.717 51.717 52.045 -0.329 25169 888 1 12 . 1 1 13 13 ALA CB C 13 19.667 19.667 19.544 0.123 25169 889 1 12 . 1 1 13 13 ALA H H 13 6.983 6.983 7.619 -0.636 25169 890 1 12 . 1 1 14 14 CYS N N 14 119.170 119.170 116.959 2.211 25169 891 1 12 . 1 1 14 14 CYS HA H 14 4.264 4.264 4.153 0.111 25169 892 1 12 . 1 1 14 14 CYS CA C 14 58.350 58.350 59.602 -1.252 25169 893 1 12 . 1 1 14 14 CYS CB C 14 42.848 42.848 26.853 15.995 25169 894 1 12 . 1 1 14 14 CYS H H 14 8.719 8.719 8.191 0.528 25169 895 1 12 . 1 1 15 15 VAL N N 15 126.774 126.774 123.698 3.076 25169 896 1 12 . 1 1 15 15 VAL HA H 15 3.962 3.962 4.026 -0.064 25169 897 1 12 . 1 1 15 15 VAL CA C 15 62.738 62.738 64.123 -1.385 25169 898 1 12 . 1 1 15 15 VAL CB C 15 32.855 32.855 32.735 0.120 25169 899 1 12 . 1 1 15 15 VAL H H 15 8.837 8.837 8.807 0.030 25169 900 1 12 . 1 1 16 16 LYS N N 16 120.776 120.776 120.132 0.644 25169 901 1 12 . 1 1 16 16 LYS HA H 16 4.368 4.368 4.501 -0.133 25169 902 1 12 . 1 1 16 16 LYS CA C 16 56.399 56.399 54.978 1.421 25169 903 1 12 . 1 1 16 16 LYS CB C 16 36.496 36.496 34.631 1.865 25169 904 1 12 . 1 1 16 16 LYS H H 16 7.315 7.315 7.249 0.066 25169 905 1 12 . 1 1 17 17 PHE N N 17 127.566 127.566 123.185 4.381 25169 906 1 12 . 1 1 17 17 PHE HA H 17 4.751 4.751 4.578 0.173 25169 907 1 12 . 1 1 17 17 PHE CB C 17 39.778 39.778 40.253 -0.475 25169 908 1 12 . 1 1 17 17 PHE H H 17 9.192 9.192 8.553 0.639 25169 909 1 12 . 1 1 18 18 CYS N N 18 120.458 120.458 125.689 -5.231 25169 910 1 12 . 1 1 18 18 CYS HA H 18 4.725 4.725 4.592 0.133 25169 911 1 12 . 1 1 18 18 CYS CB C 18 39.572 39.572 27.002 12.570 25169 912 1 12 . 1 1 18 18 CYS H H 18 9.067 9.067 9.155 -0.088 25169 913 1 13 . 1 1 2 2 ARG N N 2 120.203 120.203 121.925 -1.722 25169 914 1 13 . 1 1 2 2 ARG HA H 2 4.406 4.406 4.485 -0.079 25169 915 1 13 . 1 1 2 2 ARG CA C 2 55.314 55.314 54.165 1.149 25169 916 1 13 . 1 1 2 2 ARG CB C 2 32.045 32.045 32.863 -0.818 25169 917 1 13 . 1 1 2 2 ARG H H 2 8.729 8.729 8.068 0.661 25169 918 1 13 . 1 1 3 3 CYS N N 3 124.206 124.206 121.035 3.171 25169 919 1 13 . 1 1 3 3 CYS HA H 3 4.227 4.227 3.974 0.253 25169 920 1 13 . 1 1 3 3 CYS CA C 3 58.289 58.289 60.174 -1.885 25169 921 1 13 . 1 1 3 3 CYS CB C 3 42.127 42.127 25.873 16.254 25169 922 1 13 . 1 1 3 3 CYS H H 3 9.237 9.237 8.447 0.790 25169 923 1 13 . 1 1 4 4 CYS N N 4 129.560 129.560 126.839 2.721 25169 924 1 13 . 1 1 4 4 CYS HA H 4 4.796 4.796 4.415 0.381 25169 925 1 13 . 1 1 4 4 CYS CB C 4 40.190 40.190 28.375 11.815 25169 926 1 13 . 1 1 4 4 CYS H H 4 8.979 8.979 9.125 -0.146 25169 927 1 13 . 1 1 5 5 LEU N N 5 123.287 123.287 120.096 3.191 25169 928 1 13 . 1 1 5 5 LEU HA H 5 4.368 4.368 4.646 -0.278 25169 929 1 13 . 1 1 5 5 LEU CA C 5 55.950 55.950 55.007 0.943 25169 930 1 13 . 1 1 5 5 LEU CB C 5 44.899 44.899 45.549 -0.650 25169 931 1 13 . 1 1 5 5 LEU H H 5 7.652 7.652 7.821 -0.169 25169 932 1 13 . 1 1 6 6 VAL N N 6 126.471 126.471 125.468 1.003 25169 933 1 13 . 1 1 6 6 VAL HA H 6 4.441 4.441 4.295 0.146 25169 934 1 13 . 1 1 6 6 VAL CA C 6 57.277 57.277 60.374 -3.098 25169 935 1 13 . 1 1 6 6 VAL CB C 6 34.170 34.170 33.668 0.502 25169 936 1 13 . 1 1 6 6 VAL H H 6 8.475 8.475 8.260 0.215 25169 937 1 13 . 1 1 7 7 MET N N 7 125.079 125.079 126.056 -0.977 25169 938 1 13 . 1 1 7 7 MET HA H 7 4.335 4.335 5.120 -0.785 25169 939 1 13 . 1 1 7 7 MET CA C 7 54.526 54.526 52.826 1.700 25169 940 1 13 . 1 1 7 7 MET CB C 7 34.112 34.112 33.661 0.451 25169 941 1 13 . 1 1 7 7 MET H H 7 8.478 8.478 8.378 0.100 25169 942 1 13 . 1 1 8 8 PRO HA H 8 4.602 4.602 4.625 -0.023 25169 943 1 13 . 1 1 8 8 PRO CA C 8 61.549 61.549 64.385 -2.836 25169 944 1 13 . 1 1 8 8 PRO CB C 8 31.542 31.542 31.658 -0.116 25169 945 1 13 . 1 1 9 9 VAL N N 9 112.083 112.083 115.120 -3.037 25169 946 1 13 . 1 1 9 9 VAL HA H 9 4.420 4.420 4.418 0.002 25169 947 1 13 . 1 1 9 9 VAL CA C 9 60.032 60.032 57.212 2.820 25169 948 1 13 . 1 1 9 9 VAL CB C 9 32.492 32.492 32.646 -0.154 25169 949 1 13 . 1 1 9 9 VAL H H 9 6.646 6.646 7.334 -0.688 25169 950 1 13 . 1 1 10 10 PRO HA H 10 2.875 2.875 4.123 -1.248 25169 951 1 13 . 1 1 10 10 PRO CA C 10 61.584 61.584 61.101 0.483 25169 952 1 13 . 1 1 10 10 PRO CB C 10 30.139 30.139 30.495 -0.356 25169 953 1 13 . 1 1 11 11 PRO HA H 11 4.247 4.247 4.408 -0.161 25169 954 1 13 . 1 1 11 11 PRO CA C 11 63.725 63.725 62.267 1.458 25169 955 1 13 . 1 1 11 11 PRO CB C 11 32.597 32.597 32.856 -0.259 25169 956 1 13 . 1 1 12 12 PHE N N 12 123.347 123.347 119.562 3.785 25169 957 1 13 . 1 1 12 12 PHE HA H 12 4.227 4.227 4.689 -0.462 25169 958 1 13 . 1 1 12 12 PHE CA C 12 58.186 58.186 59.095 -0.909 25169 959 1 13 . 1 1 12 12 PHE CB C 12 35.143 35.143 38.590 -3.447 25169 960 1 13 . 1 1 12 12 PHE H H 12 9.193 9.193 8.229 0.964 25169 961 1 13 . 1 1 13 13 ALA N N 13 118.951 118.951 122.178 -3.227 25169 962 1 13 . 1 1 13 13 ALA HA H 13 4.154 4.154 4.256 -0.102 25169 963 1 13 . 1 1 13 13 ALA CA C 13 51.717 51.717 52.087 -0.370 25169 964 1 13 . 1 1 13 13 ALA CB C 13 19.667 19.667 19.578 0.089 25169 965 1 13 . 1 1 13 13 ALA H H 13 6.983 6.983 7.634 -0.651 25169 966 1 13 . 1 1 14 14 CYS N N 14 119.170 119.170 117.646 1.524 25169 967 1 13 . 1 1 14 14 CYS HA H 14 4.264 4.264 4.441 -0.177 25169 968 1 13 . 1 1 14 14 CYS CA C 14 58.350 58.350 59.762 -1.412 25169 969 1 13 . 1 1 14 14 CYS CB C 14 42.848 42.848 27.129 15.719 25169 970 1 13 . 1 1 14 14 CYS H H 14 8.719 8.719 8.363 0.356 25169 971 1 13 . 1 1 15 15 VAL N N 15 126.774 126.774 125.646 1.128 25169 972 1 13 . 1 1 15 15 VAL HA H 15 3.962 3.962 4.145 -0.183 25169 973 1 13 . 1 1 15 15 VAL CA C 15 62.738 62.738 63.214 -0.476 25169 974 1 13 . 1 1 15 15 VAL CB C 15 32.855 32.855 33.273 -0.418 25169 975 1 13 . 1 1 15 15 VAL H H 15 8.837 8.837 8.578 0.259 25169 976 1 13 . 1 1 16 16 LYS N N 16 120.776 120.776 120.707 0.069 25169 977 1 13 . 1 1 16 16 LYS HA H 16 4.368 4.368 4.676 -0.308 25169 978 1 13 . 1 1 16 16 LYS CA C 16 56.399 56.399 55.106 1.293 25169 979 1 13 . 1 1 16 16 LYS CB C 16 36.496 36.496 33.636 2.860 25169 980 1 13 . 1 1 16 16 LYS H H 16 7.315 7.315 7.521 -0.206 25169 981 1 13 . 1 1 17 17 PHE N N 17 127.566 127.566 125.200 2.366 25169 982 1 13 . 1 1 17 17 PHE HA H 17 4.751 4.751 4.879 -0.128 25169 983 1 13 . 1 1 17 17 PHE CB C 17 39.778 39.778 40.457 -0.679 25169 984 1 13 . 1 1 17 17 PHE H H 17 9.192 9.192 8.653 0.539 25169 985 1 13 . 1 1 18 18 CYS N N 18 120.458 120.458 127.427 -6.969 25169 986 1 13 . 1 1 18 18 CYS HA H 18 4.725 4.725 4.552 0.173 25169 987 1 13 . 1 1 18 18 CYS CB C 18 39.572 39.572 27.007 12.565 25169 988 1 13 . 1 1 18 18 CYS H H 18 9.067 9.067 8.925 0.142 25169 989 1 14 . 1 1 2 2 ARG N N 2 120.203 120.203 120.990 -0.787 25169 990 1 14 . 1 1 2 2 ARG HA H 2 4.406 4.406 4.872 -0.466 25169 991 1 14 . 1 1 2 2 ARG CA C 2 55.314 55.314 54.501 0.813 25169 992 1 14 . 1 1 2 2 ARG CB C 2 32.045 32.045 33.496 -1.451 25169 993 1 14 . 1 1 2 2 ARG H H 2 8.729 8.729 8.421 0.308 25169 994 1 14 . 1 1 3 3 CYS N N 3 124.206 124.206 121.699 2.507 25169 995 1 14 . 1 1 3 3 CYS HA H 3 4.227 4.227 4.260 -0.033 25169 996 1 14 . 1 1 3 3 CYS CA C 3 58.289 58.289 60.473 -2.184 25169 997 1 14 . 1 1 3 3 CYS CB C 3 42.127 42.127 25.989 16.138 25169 998 1 14 . 1 1 3 3 CYS H H 3 9.237 9.237 8.800 0.437 25169 999 1 14 . 1 1 4 4 CYS N N 4 129.560 129.560 126.802 2.758 25169 1000 1 14 . 1 1 4 4 CYS HA H 4 4.796 4.796 4.431 0.365 25169 1001 1 14 . 1 1 4 4 CYS CB C 4 40.190 40.190 28.277 11.913 25169 1002 1 14 . 1 1 4 4 CYS H H 4 8.979 8.979 9.073 -0.094 25169 1003 1 14 . 1 1 5 5 LEU N N 5 123.287 123.287 119.877 3.410 25169 1004 1 14 . 1 1 5 5 LEU HA H 5 4.368 4.368 4.597 -0.229 25169 1005 1 14 . 1 1 5 5 LEU CA C 5 55.950 55.950 55.405 0.545 25169 1006 1 14 . 1 1 5 5 LEU CB C 5 44.899 44.899 45.460 -0.561 25169 1007 1 14 . 1 1 5 5 LEU H H 5 7.652 7.652 7.646 0.006 25169 1008 1 14 . 1 1 6 6 VAL N N 6 126.471 126.471 125.693 0.778 25169 1009 1 14 . 1 1 6 6 VAL HA H 6 4.441 4.441 4.189 0.252 25169 1010 1 14 . 1 1 6 6 VAL CA C 6 57.277 57.277 60.136 -2.859 25169 1011 1 14 . 1 1 6 6 VAL CB C 6 34.170 34.170 33.769 0.401 25169 1012 1 14 . 1 1 6 6 VAL H H 6 8.475 8.475 8.224 0.251 25169 1013 1 14 . 1 1 7 7 MET N N 7 125.079 125.079 125.865 -0.786 25169 1014 1 14 . 1 1 7 7 MET HA H 7 4.335 4.335 5.086 -0.751 25169 1015 1 14 . 1 1 7 7 MET CA C 7 54.526 54.526 52.733 1.793 25169 1016 1 14 . 1 1 7 7 MET CB C 7 34.112 34.112 33.674 0.438 25169 1017 1 14 . 1 1 7 7 MET H H 7 8.478 8.478 8.305 0.173 25169 1018 1 14 . 1 1 8 8 PRO HA H 8 4.602 4.602 4.612 -0.010 25169 1019 1 14 . 1 1 8 8 PRO CA C 8 61.549 61.549 64.472 -2.922 25169 1020 1 14 . 1 1 8 8 PRO CB C 8 31.542 31.542 31.651 -0.109 25169 1021 1 14 . 1 1 9 9 VAL N N 9 112.083 112.083 114.767 -2.684 25169 1022 1 14 . 1 1 9 9 VAL HA H 9 4.420 4.420 4.404 0.016 25169 1023 1 14 . 1 1 9 9 VAL CA C 9 60.032 60.032 57.354 2.678 25169 1024 1 14 . 1 1 9 9 VAL CB C 9 32.492 32.492 32.730 -0.238 25169 1025 1 14 . 1 1 9 9 VAL H H 9 6.646 6.646 7.228 -0.582 25169 1026 1 14 . 1 1 10 10 PRO HA H 10 2.875 2.875 4.112 -1.237 25169 1027 1 14 . 1 1 10 10 PRO CA C 10 61.584 61.584 61.260 0.325 25169 1028 1 14 . 1 1 10 10 PRO CB C 10 30.139 30.139 30.502 -0.363 25169 1029 1 14 . 1 1 11 11 PRO HA H 11 4.247 4.247 4.406 -0.159 25169 1030 1 14 . 1 1 11 11 PRO CA C 11 63.725 63.725 62.273 1.452 25169 1031 1 14 . 1 1 11 11 PRO CB C 11 32.597 32.597 32.849 -0.252 25169 1032 1 14 . 1 1 12 12 PHE N N 12 123.347 123.347 119.617 3.730 25169 1033 1 14 . 1 1 12 12 PHE HA H 12 4.227 4.227 4.664 -0.437 25169 1034 1 14 . 1 1 12 12 PHE CA C 12 58.186 58.186 59.089 -0.903 25169 1035 1 14 . 1 1 12 12 PHE CB C 12 35.143 35.143 38.572 -3.429 25169 1036 1 14 . 1 1 12 12 PHE H H 12 9.193 9.193 8.226 0.967 25169 1037 1 14 . 1 1 13 13 ALA N N 13 118.951 118.951 122.173 -3.222 25169 1038 1 14 . 1 1 13 13 ALA HA H 13 4.154 4.154 4.216 -0.062 25169 1039 1 14 . 1 1 13 13 ALA CA C 13 51.717 51.717 52.036 -0.319 25169 1040 1 14 . 1 1 13 13 ALA CB C 13 19.667 19.667 19.567 0.100 25169 1041 1 14 . 1 1 13 13 ALA H H 13 6.983 6.983 7.615 -0.632 25169 1042 1 14 . 1 1 14 14 CYS N N 14 119.170 119.170 117.382 1.788 25169 1043 1 14 . 1 1 14 14 CYS HA H 14 4.264 4.264 4.215 0.049 25169 1044 1 14 . 1 1 14 14 CYS CA C 14 58.350 58.350 59.423 -1.073 25169 1045 1 14 . 1 1 14 14 CYS CB C 14 42.848 42.848 26.589 16.259 25169 1046 1 14 . 1 1 14 14 CYS H H 14 8.719 8.719 8.205 0.514 25169 1047 1 14 . 1 1 15 15 VAL N N 15 126.774 126.774 125.048 1.726 25169 1048 1 14 . 1 1 15 15 VAL HA H 15 3.962 3.962 4.042 -0.080 25169 1049 1 14 . 1 1 15 15 VAL CA C 15 62.738 62.738 63.030 -0.292 25169 1050 1 14 . 1 1 15 15 VAL CB C 15 32.855 32.855 33.249 -0.394 25169 1051 1 14 . 1 1 15 15 VAL H H 15 8.837 8.837 8.353 0.484 25169 1052 1 14 . 1 1 16 16 LYS N N 16 120.776 120.776 120.692 0.084 25169 1053 1 14 . 1 1 16 16 LYS HA H 16 4.368 4.368 4.559 -0.191 25169 1054 1 14 . 1 1 16 16 LYS CA C 16 56.399 56.399 54.782 1.617 25169 1055 1 14 . 1 1 16 16 LYS CB C 16 36.496 36.496 33.163 3.333 25169 1056 1 14 . 1 1 16 16 LYS H H 16 7.315 7.315 7.257 0.058 25169 1057 1 14 . 1 1 17 17 PHE N N 17 127.566 127.566 125.069 2.497 25169 1058 1 14 . 1 1 17 17 PHE HA H 17 4.751 4.751 4.718 0.033 25169 1059 1 14 . 1 1 17 17 PHE CB C 17 39.778 39.778 40.252 -0.473 25169 1060 1 14 . 1 1 17 17 PHE H H 17 9.192 9.192 8.536 0.656 25169 1061 1 14 . 1 1 18 18 CYS N N 18 120.458 120.458 126.470 -6.012 25169 1062 1 14 . 1 1 18 18 CYS HA H 18 4.725 4.725 4.661 0.064 25169 1063 1 14 . 1 1 18 18 CYS CB C 18 39.572 39.572 27.343 12.229 25169 1064 1 14 . 1 1 18 18 CYS H H 18 9.067 9.067 9.157 -0.090 25169 1065 1 15 . 1 1 2 2 ARG N N 2 120.203 120.203 119.891 0.312 25169 1066 1 15 . 1 1 2 2 ARG HA H 2 4.406 4.406 4.938 -0.532 25169 1067 1 15 . 1 1 2 2 ARG CA C 2 55.314 55.314 53.404 1.910 25169 1068 1 15 . 1 1 2 2 ARG CB C 2 32.045 32.045 32.778 -0.733 25169 1069 1 15 . 1 1 2 2 ARG H H 2 8.729 8.729 8.487 0.242 25169 1070 1 15 . 1 1 3 3 CYS N N 3 124.206 124.206 121.197 3.009 25169 1071 1 15 . 1 1 3 3 CYS HA H 3 4.227 4.227 4.292 -0.065 25169 1072 1 15 . 1 1 3 3 CYS CA C 3 58.289 58.289 60.382 -2.093 25169 1073 1 15 . 1 1 3 3 CYS CB C 3 42.127 42.127 26.320 15.807 25169 1074 1 15 . 1 1 3 3 CYS H H 3 9.237 9.237 8.810 0.427 25169 1075 1 15 . 1 1 4 4 CYS N N 4 129.560 129.560 126.926 2.634 25169 1076 1 15 . 1 1 4 4 CYS HA H 4 4.796 4.796 4.417 0.379 25169 1077 1 15 . 1 1 4 4 CYS CB C 4 40.190 40.190 28.186 12.004 25169 1078 1 15 . 1 1 4 4 CYS H H 4 8.979 8.979 9.091 -0.112 25169 1079 1 15 . 1 1 5 5 LEU N N 5 123.287 123.287 119.758 3.529 25169 1080 1 15 . 1 1 5 5 LEU HA H 5 4.368 4.368 4.595 -0.227 25169 1081 1 15 . 1 1 5 5 LEU CA C 5 55.950 55.950 55.390 0.560 25169 1082 1 15 . 1 1 5 5 LEU CB C 5 44.899 44.899 45.448 -0.549 25169 1083 1 15 . 1 1 5 5 LEU H H 5 7.652 7.652 7.643 0.009 25169 1084 1 15 . 1 1 6 6 VAL N N 6 126.471 126.471 125.562 0.909 25169 1085 1 15 . 1 1 6 6 VAL HA H 6 4.441 4.441 4.185 0.256 25169 1086 1 15 . 1 1 6 6 VAL CA C 6 57.277 57.277 60.135 -2.858 25169 1087 1 15 . 1 1 6 6 VAL CB C 6 34.170 34.170 33.829 0.341 25169 1088 1 15 . 1 1 6 6 VAL H H 6 8.475 8.475 8.225 0.250 25169 1089 1 15 . 1 1 7 7 MET N N 7 125.079 125.079 125.633 -0.554 25169 1090 1 15 . 1 1 7 7 MET HA H 7 4.335 4.335 5.105 -0.770 25169 1091 1 15 . 1 1 7 7 MET CA C 7 54.526 54.526 52.730 1.796 25169 1092 1 15 . 1 1 7 7 MET CB C 7 34.112 34.112 33.794 0.318 25169 1093 1 15 . 1 1 7 7 MET H H 7 8.478 8.478 8.312 0.166 25169 1094 1 15 . 1 1 8 8 PRO HA H 8 4.602 4.602 4.517 0.085 25169 1095 1 15 . 1 1 8 8 PRO CA C 8 61.549 61.549 64.365 -2.816 25169 1096 1 15 . 1 1 8 8 PRO CB C 8 31.542 31.542 31.652 -0.110 25169 1097 1 15 . 1 1 9 9 VAL N N 9 112.083 112.083 115.353 -3.270 25169 1098 1 15 . 1 1 9 9 VAL HA H 9 4.420 4.420 4.737 -0.317 25169 1099 1 15 . 1 1 9 9 VAL CA C 9 60.032 60.032 57.809 2.223 25169 1100 1 15 . 1 1 9 9 VAL CB C 9 32.492 32.492 32.637 -0.145 25169 1101 1 15 . 1 1 9 9 VAL H H 9 6.646 6.646 7.450 -0.804 25169 1102 1 15 . 1 1 10 10 PRO HA H 10 2.875 2.875 3.987 -1.112 25169 1103 1 15 . 1 1 10 10 PRO CA C 10 61.584 61.584 61.102 0.482 25169 1104 1 15 . 1 1 10 10 PRO CB C 10 30.139 30.139 30.436 -0.298 25169 1105 1 15 . 1 1 11 11 PRO HA H 11 4.247 4.247 4.173 0.074 25169 1106 1 15 . 1 1 11 11 PRO CA C 11 63.725 63.725 62.192 1.533 25169 1107 1 15 . 1 1 11 11 PRO CB C 11 32.597 32.597 32.748 -0.151 25169 1108 1 15 . 1 1 12 12 PHE N N 12 123.347 123.347 119.150 4.197 25169 1109 1 15 . 1 1 12 12 PHE HA H 12 4.227 4.227 4.711 -0.484 25169 1110 1 15 . 1 1 12 12 PHE CA C 12 58.186 58.186 58.422 -0.236 25169 1111 1 15 . 1 1 12 12 PHE CB C 12 35.143 35.143 38.229 -3.086 25169 1112 1 15 . 1 1 12 12 PHE H H 12 9.193 9.193 7.720 1.473 25169 1113 1 15 . 1 1 13 13 ALA N N 13 118.951 118.951 122.357 -3.406 25169 1114 1 15 . 1 1 13 13 ALA HA H 13 4.154 4.154 4.212 -0.058 25169 1115 1 15 . 1 1 13 13 ALA CA C 13 51.717 51.717 52.071 -0.354 25169 1116 1 15 . 1 1 13 13 ALA CB C 13 19.667 19.667 19.628 0.039 25169 1117 1 15 . 1 1 13 13 ALA H H 13 6.983 6.983 7.625 -0.642 25169 1118 1 15 . 1 1 14 14 CYS N N 14 119.170 119.170 117.558 1.612 25169 1119 1 15 . 1 1 14 14 CYS HA H 14 4.264 4.264 4.190 0.074 25169 1120 1 15 . 1 1 14 14 CYS CA C 14 58.350 58.350 59.608 -1.258 25169 1121 1 15 . 1 1 14 14 CYS CB C 14 42.848 42.848 26.704 16.144 25169 1122 1 15 . 1 1 14 14 CYS H H 14 8.719 8.719 8.234 0.485 25169 1123 1 15 . 1 1 15 15 VAL N N 15 126.774 126.774 124.794 1.980 25169 1124 1 15 . 1 1 15 15 VAL HA H 15 3.962 3.962 4.111 -0.149 25169 1125 1 15 . 1 1 15 15 VAL CA C 15 62.738 62.738 63.056 -0.318 25169 1126 1 15 . 1 1 15 15 VAL CB C 15 32.855 32.855 33.164 -0.309 25169 1127 1 15 . 1 1 15 15 VAL H H 15 8.837 8.837 8.329 0.508 25169 1128 1 15 . 1 1 16 16 LYS N N 16 120.776 120.776 120.415 0.361 25169 1129 1 15 . 1 1 16 16 LYS HA H 16 4.368 4.368 4.527 -0.159 25169 1130 1 15 . 1 1 16 16 LYS CA C 16 56.399 56.399 54.666 1.734 25169 1131 1 15 . 1 1 16 16 LYS CB C 16 36.496 36.496 33.226 3.270 25169 1132 1 15 . 1 1 16 16 LYS H H 16 7.315 7.315 7.261 0.054 25169 1133 1 15 . 1 1 17 17 PHE N N 17 127.566 127.566 124.686 2.880 25169 1134 1 15 . 1 1 17 17 PHE HA H 17 4.751 4.751 4.708 0.043 25169 1135 1 15 . 1 1 17 17 PHE CB C 17 39.778 39.778 40.178 -0.400 25169 1136 1 15 . 1 1 17 17 PHE H H 17 9.192 9.192 8.539 0.653 25169 1137 1 15 . 1 1 18 18 CYS N N 18 120.458 120.458 126.050 -5.592 25169 1138 1 15 . 1 1 18 18 CYS HA H 18 4.725 4.725 4.723 0.002 25169 1139 1 15 . 1 1 18 18 CYS CB C 18 39.572 39.572 27.055 12.517 25169 1140 1 15 . 1 1 18 18 CYS H H 18 9.067 9.067 9.220 -0.153 25169 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 14 2.946 -0.562 3.001 25169 2 1 1 "Average Difference" HA 17 0.408 0.162 0.386 25169 3 1 1 "Average Difference" C 0 0.000 0.000 0.000 25169 4 1 1 "Average Difference" CA 14 1.745 0.157 1.804 25169 5 1 1 "Average Difference" CB 17 6.807 -3.064 6.266 25169 6 1 1 "Average Difference" HN 14 0.494 -0.143 0.491 25169 7 1 2 "Average Difference" N 14 2.791 -0.624 2.823 25169 8 1 2 "Average Difference" HA 17 0.396 0.181 0.363 25169 9 1 2 "Average Difference" C 0 0.000 0.000 0.000 25169 10 1 2 "Average Difference" CA 14 1.740 0.048 1.805 25169 11 1 2 "Average Difference" CB 17 6.850 -3.129 6.282 25169 12 1 2 "Average Difference" HN 14 0.541 -0.182 0.528 25169 13 1 3 "Average Difference" N 14 3.020 -0.696 3.050 25169 14 1 3 "Average Difference" HA 17 0.410 0.185 0.377 25169 15 1 3 "Average Difference" C 0 0.000 0.000 0.000 25169 16 1 3 "Average Difference" CA 14 1.734 0.117 1.795 25169 17 1 3 "Average Difference" CB 17 6.786 -3.057 6.245 25169 18 1 3 "Average Difference" HN 14 0.431 -0.161 0.415 25169 19 1 4 "Average Difference" N 14 2.805 -0.803 2.789 25169 20 1 4 "Average Difference" HA 17 0.429 0.168 0.407 25169 21 1 4 "Average Difference" C 0 0.000 0.000 0.000 25169 22 1 4 "Average Difference" CA 14 1.749 0.176 1.806 25169 23 1 4 "Average Difference" CB 17 6.885 -3.059 6.358 25169 24 1 4 "Average Difference" HN 14 0.429 -0.133 0.424 25169 25 1 5 "Average Difference" N 14 2.790 -0.573 2.834 25169 26 1 5 "Average Difference" HA 17 0.433 0.168 0.412 25169 27 1 5 "Average Difference" C 0 0.000 0.000 0.000 25169 28 1 5 "Average Difference" CA 14 1.793 0.241 1.844 25169 29 1 5 "Average Difference" CB 17 6.856 -3.074 6.317 25169 30 1 5 "Average Difference" HN 14 0.433 -0.150 0.421 25169 31 1 6 "Average Difference" N 14 2.613 -0.629 2.631 25169 32 1 6 "Average Difference" HA 17 0.412 0.182 0.381 25169 33 1 6 "Average Difference" C 0 0.000 0.000 0.000 25169 34 1 6 "Average Difference" CA 14 1.752 0.114 1.815 25169 35 1 6 "Average Difference" CB 17 6.921 -3.079 6.389 25169 36 1 6 "Average Difference" HN 14 0.444 -0.147 0.435 25169 37 1 7 "Average Difference" N 14 2.935 -0.917 2.894 25169 38 1 7 "Average Difference" HA 17 0.412 0.175 0.384 25169 39 1 7 "Average Difference" C 0 0.000 0.000 0.000 25169 40 1 7 "Average Difference" CA 14 1.660 0.191 1.711 25169 41 1 7 "Average Difference" CB 17 6.994 -3.132 6.446 25169 42 1 7 "Average Difference" HN 14 0.540 -0.179 0.529 25169 43 1 8 "Average Difference" N 14 2.944 -0.817 2.935 25169 44 1 8 "Average Difference" HA 17 0.413 0.198 0.374 25169 45 1 8 "Average Difference" C 0 0.000 0.000 0.000 25169 46 1 8 "Average Difference" CA 14 1.842 -0.019 1.912 25169 47 1 8 "Average Difference" CB 17 6.883 -3.076 6.347 25169 48 1 8 "Average Difference" HN 14 0.439 -0.131 0.435 25169 49 1 9 "Average Difference" N 14 2.949 -1.081 2.847 25169 50 1 9 "Average Difference" HA 17 0.415 0.186 0.383 25169 51 1 9 "Average Difference" C 0 0.000 0.000 0.000 25169 52 1 9 "Average Difference" CA 14 1.638 0.044 1.699 25169 53 1 9 "Average Difference" CB 17 6.929 -3.119 6.378 25169 54 1 9 "Average Difference" HN 14 0.539 -0.164 0.533 25169 55 1 10 "Average Difference" N 14 2.606 -0.439 2.666 25169 56 1 10 "Average Difference" HA 17 0.411 0.150 0.394 25169 57 1 10 "Average Difference" C 0 0.000 0.000 0.000 25169 58 1 10 "Average Difference" CA 14 1.657 0.174 1.710 25169 59 1 10 "Average Difference" CB 17 6.894 -3.174 6.308 25169 60 1 10 "Average Difference" HN 14 0.432 -0.133 0.427 25169 61 1 11 "Average Difference" N 14 2.686 -0.838 2.648 25169 62 1 11 "Average Difference" HA 17 0.415 0.185 0.383 25169 63 1 11 "Average Difference" C 0 0.000 0.000 0.000 25169 64 1 11 "Average Difference" CA 14 1.577 0.147 1.630 25169 65 1 11 "Average Difference" CB 17 7.055 -3.098 6.534 25169 66 1 11 "Average Difference" HN 14 0.458 -0.167 0.443 25169 67 1 12 "Average Difference" N 14 2.778 -0.600 2.814 25169 68 1 12 "Average Difference" HA 17 0.409 0.155 0.390 25169 69 1 12 "Average Difference" C 0 0.000 0.000 0.000 25169 70 1 12 "Average Difference" CA 14 1.708 0.204 1.760 25169 71 1 12 "Average Difference" CB 17 6.956 -3.112 6.413 25169 72 1 12 "Average Difference" HN 14 0.440 -0.133 0.436 25169 73 1 13 "Average Difference" N 14 2.980 -0.216 3.084 25169 74 1 13 "Average Difference" HA 17 0.416 0.175 0.389 25169 75 1 13 "Average Difference" C 0 0.000 0.000 0.000 25169 76 1 13 "Average Difference" CA 14 1.721 0.081 1.784 25169 77 1 13 "Average Difference" CB 17 6.993 -3.139 6.441 25169 78 1 13 "Average Difference" HN 14 0.503 -0.155 0.497 25169 79 1 14 "Average Difference" N 14 2.770 -0.413 2.842 25169 80 1 14 "Average Difference" HA 17 0.408 0.169 0.383 25169 81 1 14 "Average Difference" C 0 0.000 0.000 0.000 25169 82 1 14 "Average Difference" CA 14 1.686 0.095 1.747 25169 83 1 14 "Average Difference" CB 17 7.040 -3.149 6.490 25169 84 1 14 "Average Difference" HN 14 0.463 -0.175 0.445 25169 85 1 15 "Average Difference" N 14 2.876 -0.614 2.916 25169 86 1 15 "Average Difference" HA 17 0.405 0.174 0.377 25169 87 1 15 "Average Difference" C 0 0.000 0.000 0.000 25169 88 1 15 "Average Difference" CA 14 1.692 -0.022 1.755 25169 89 1 15 "Average Difference" CB 17 7.000 -3.215 6.409 25169 90 1 15 "Average Difference" HN 14 0.568 -0.183 0.558 25169 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 25169 _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 2 2 ARG N N 2 120.203 120.203 120.190 0.013 25169 2 1 . 1 1 2 2 ARG HA H 2 4.406 4.406 4.884 -0.478 25169 3 1 . 1 1 2 2 ARG CA C 2 55.314 55.314 54.250 1.064 25169 4 1 . 1 1 2 2 ARG CB C 2 32.045 32.045 32.738 -0.693 25169 5 1 . 1 1 2 2 ARG H H 2 8.729 8.729 8.438 0.291 25169 6 1 . 1 1 3 3 CYS N N 3 124.206 124.206 121.924 2.282 25169 7 1 . 1 1 3 3 CYS HA H 3 4.227 4.227 3.995 0.232 25169 8 1 . 1 1 3 3 CYS CA C 3 58.289 58.289 60.419 -2.130 25169 9 1 . 1 1 3 3 CYS CB C 3 42.127 42.127 26.168 15.959 25169 10 1 . 1 1 3 3 CYS H H 3 9.237 9.237 8.817 0.420 25169 11 1 . 1 1 4 4 CYS N N 4 129.560 129.560 126.678 2.882 25169 12 1 . 1 1 4 4 CYS HA H 4 4.796 4.796 4.566 0.230 25169 13 1 . 1 1 4 4 CYS CB C 4 40.190 40.190 28.552 11.638 25169 14 1 . 1 1 4 4 CYS H H 4 8.979 8.979 8.877 0.102 25169 15 1 . 1 1 5 5 LEU N N 5 123.287 123.287 121.229 2.058 25169 16 1 . 1 1 5 5 LEU HA H 5 4.368 4.368 4.612 -0.244 25169 17 1 . 1 1 5 5 LEU CA C 5 55.950 55.950 55.216 0.734 25169 18 1 . 1 1 5 5 LEU CB C 5 44.899 44.899 45.483 -0.584 25169 19 1 . 1 1 5 5 LEU H H 5 7.652 7.652 7.609 0.043 25169 20 1 . 1 1 6 6 VAL N N 6 126.471 126.471 125.490 0.981 25169 21 1 . 1 1 6 6 VAL HA H 6 4.441 4.441 4.220 0.221 25169 22 1 . 1 1 6 6 VAL CA C 6 57.277 57.277 60.304 -3.028 25169 23 1 . 1 1 6 6 VAL CB C 6 34.170 34.170 33.919 0.251 25169 24 1 . 1 1 6 6 VAL H H 6 8.475 8.475 8.250 0.225 25169 25 1 . 1 1 7 7 MET N N 7 125.079 125.079 125.309 -0.230 25169 26 1 . 1 1 7 7 MET HA H 7 4.335 4.335 5.098 -0.763 25169 27 1 . 1 1 7 7 MET CA C 7 54.526 54.526 52.629 1.897 25169 28 1 . 1 1 7 7 MET CB C 7 34.112 34.112 33.594 0.518 25169 29 1 . 1 1 7 7 MET H H 7 8.478 8.478 8.332 0.146 25169 30 1 . 1 1 8 8 PRO HA H 8 4.602 4.602 4.585 0.017 25169 31 1 . 1 1 8 8 PRO CA C 8 61.549 61.549 64.341 -2.792 25169 32 1 . 1 1 8 8 PRO CB C 8 31.542 31.542 31.640 -0.098 25169 33 1 . 1 1 9 9 VAL N N 9 112.083 112.083 114.689 -2.606 25169 34 1 . 1 1 9 9 VAL HA H 9 4.420 4.420 4.523 -0.103 25169 35 1 . 1 1 9 9 VAL CA C 9 60.032 60.032 57.609 2.423 25169 36 1 . 1 1 9 9 VAL CB C 9 32.492 32.492 32.775 -0.283 25169 37 1 . 1 1 9 9 VAL H H 9 6.646 6.646 7.317 -0.671 25169 38 1 . 1 1 10 10 PRO HA H 10 2.875 2.875 4.061 -1.186 25169 39 1 . 1 1 10 10 PRO CA C 10 61.584 61.584 61.149 0.435 25169 40 1 . 1 1 10 10 PRO CB C 10 30.139 30.139 30.482 -0.343 25169 41 1 . 1 1 11 11 PRO HA H 11 4.247 4.247 4.346 -0.099 25169 42 1 . 1 1 11 11 PRO CA C 11 63.725 63.725 62.249 1.476 25169 43 1 . 1 1 11 11 PRO CB C 11 32.597 32.597 32.829 -0.232 25169 44 1 . 1 1 12 12 PHE N N 12 123.347 123.347 119.397 3.950 25169 45 1 . 1 1 12 12 PHE HA H 12 4.227 4.227 4.691 -0.464 25169 46 1 . 1 1 12 12 PHE CA C 12 58.186 58.186 58.850 -0.664 25169 47 1 . 1 1 12 12 PHE CB C 12 35.143 35.143 38.491 -3.348 25169 48 1 . 1 1 12 12 PHE H H 12 9.193 9.193 8.095 1.098 25169 49 1 . 1 1 13 13 ALA N N 13 118.951 118.951 122.187 -3.236 25169 50 1 . 1 1 13 13 ALA HA H 13 4.154 4.154 4.233 -0.079 25169 51 1 . 1 1 13 13 ALA CA C 13 51.717 51.717 52.060 -0.343 25169 52 1 . 1 1 13 13 ALA CB C 13 19.667 19.667 19.579 0.088 25169 53 1 . 1 1 13 13 ALA H H 13 6.983 6.983 7.620 -0.637 25169 54 1 . 1 1 14 14 CYS N N 14 119.170 119.170 117.161 2.009 25169 55 1 . 1 1 14 14 CYS HA H 14 4.264 4.264 4.207 0.057 25169 56 1 . 1 1 14 14 CYS CA C 14 58.350 58.350 59.559 -1.209 25169 57 1 . 1 1 14 14 CYS CB C 14 42.848 42.848 26.884 15.964 25169 58 1 . 1 1 14 14 CYS H H 14 8.719 8.719 8.253 0.466 25169 59 1 . 1 1 15 15 VAL N N 15 126.774 126.774 124.124 2.650 25169 60 1 . 1 1 15 15 VAL HA H 15 3.962 3.962 4.086 -0.124 25169 61 1 . 1 1 15 15 VAL CA C 15 62.738 62.738 63.733 -0.995 25169 62 1 . 1 1 15 15 VAL CB C 15 32.855 32.855 32.673 0.182 25169 63 1 . 1 1 15 15 VAL H H 15 8.837 8.837 8.738 0.099 25169 64 1 . 1 1 16 16 LYS N N 16 120.776 120.776 120.132 0.644 25169 65 1 . 1 1 16 16 LYS HA H 16 4.368 4.368 4.583 -0.215 25169 66 1 . 1 1 16 16 LYS CA C 16 56.399 56.399 54.901 1.498 25169 67 1 . 1 1 16 16 LYS CB C 16 36.496 36.496 34.183 2.313 25169 68 1 . 1 1 16 16 LYS H H 16 7.315 7.315 7.300 0.015 25169 69 1 . 1 1 17 17 PHE N N 17 127.566 127.566 124.119 3.447 25169 70 1 . 1 1 17 17 PHE HA H 17 4.751 4.751 4.781 -0.030 25169 71 1 . 1 1 17 17 PHE CB C 17 39.778 39.778 40.475 -0.697 25169 72 1 . 1 1 17 17 PHE H H 17 9.192 9.192 8.567 0.625 25169 73 1 . 1 1 18 18 CYS N N 18 120.458 120.458 126.135 -5.677 25169 74 1 . 1 1 18 18 CYS HA H 18 4.725 4.725 4.661 0.064 25169 75 1 . 1 1 18 18 CYS CB C 18 39.572 39.572 27.306 12.266 25169 76 1 . 1 1 18 18 CYS H H 18 9.067 9.067 9.110 -0.043 25169 stop_ save_