============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 92 rings ring int. center anis. iso. HIS 23 0.900 106.163 29.474 104.309 -99.200 -91.000 PHE 27 1.000 110.739 43.001 102.748 -99.200 -91.000 PHE 32 1.000 106.077 55.700 95.391 -99.200 -91.000 PHE 42 1.000 94.330 68.910 90.848 -99.200 -91.000 TRP 51 1.040 110.157 54.934 108.825 -99.200 -91.000 TRP6 51 1.020 110.316 54.804 106.476 -99.200 -91.000 TRP 55 1.040 105.511 52.009 106.725 -99.200 -91.000 TRP6 55 1.020 105.038 54.332 106.730 -99.200 -91.000 TYR 60 0.840 98.701 43.765 98.352 -99.200 -91.000 TYR 67 0.840 83.585 55.615 86.431 -99.200 -91.000 PHE 72 1.000 78.944 43.783 82.501 -99.200 -91.000 PHE 75 1.000 81.485 38.738 84.827 -99.200 -91.000 TRP 81 1.040 90.307 43.625 85.109 -99.200 -91.000 TRP6 81 1.020 92.582 42.958 85.066 -99.200 -91.000 TYR 93 0.840 101.586 54.415 101.167 -99.200 -91.000 TRP 97 1.040 105.066 39.740 96.778 -99.200 -91.000 TRP6 97 1.020 103.973 41.473 95.588 -99.200 -91.000 TRP 111 1.040 102.267 45.343 87.442 -99.200 -91.000 TRP6 111 1.020 102.031 44.496 85.244 -99.200 -91.000 TYR 113 0.840 98.451 51.190 89.202 -99.200 -91.000 PHE 117 1.000 98.701 56.956 81.034 -99.200 -91.000 TYR 118 0.840 89.382 54.568 83.824 -99.200 -91.000 TYR 127 0.840 97.879 44.223 88.420 -99.200 -91.000 TYR 131 0.840 100.995 32.724 92.984 -99.200 -91.000 TYR 134 0.840 108.851 29.303 95.284 -99.200 -91.000 TYR 145 0.840 100.206 54.914 87.284 -99.200 -91.000 PHE 150 1.000 91.754 62.794 92.383 -99.200 -91.000 PHE 152 1.000 98.737 60.987 84.412 -99.200 -91.000 HIS 156 0.900 103.482 73.514 79.401 -99.200 -91.000 TRP 176 1.040 111.928 53.945 98.362 -99.200 -91.000 TRP6 176 1.020 112.096 51.586 98.590 -99.200 -91.000 HIS 178 0.900 119.812 54.478 91.237 -99.200 -91.000 PHE 183 1.000 120.356 49.860 101.558 -99.200 -91.000 PHE 184 1.000 113.703 46.112 100.634 -99.200 -91.000 PHE 194 1.000 106.668 43.151 85.125 -99.200 -91.000 HIS 206 0.900 108.739 56.479 83.430 -99.200 -91.000 PHE 216 1.000 113.883 52.669 82.147 -99.200 -91.000 TRP 230 1.040 95.053 54.168 74.122 -99.200 -91.000 TRP6 230 1.020 96.458 53.781 75.992 -99.200 -91.000 HIS 261 0.900 91.641 78.386 97.134 -99.200 -91.000 TRP 276 1.040 84.511 58.637 82.804 -99.200 -91.000 TRP6 276 1.020 86.068 57.454 81.467 -99.200 -91.000 PHE 281 1.000 86.161 64.225 69.094 -99.200 -91.000 PHE 285 1.000 91.914 51.061 74.186 -99.200 -91.000 PHE 287 1.000 91.483 55.259 78.575 -99.200 -91.000 PHE 289 1.000 91.192 65.627 83.876 -99.200 -91.000 PHE 297 1.000 107.925 61.895 82.140 -99.200 -91.000 PHE 298 1.000 106.265 62.260 77.658 -99.200 -91.000 PHE 311 1.000 114.634 55.554 70.615 -99.200 -91.000 PHE 327 1.000 87.378 44.604 80.121 -99.200 -91.000 PHE 328 1.000 89.306 49.326 75.894 -99.200 -91.000 TYR 331 0.840 82.753 47.724 80.811 -99.200 -91.000 PHE 336 1.000 80.222 44.925 70.027 -99.200 -91.000 PHE 349 1.000 81.674 47.611 60.699 -99.200 -91.000 HIS 359 0.900 90.967 60.288 66.920 -99.200 -91.000 TYR 372 0.840 89.698 47.140 60.036 -99.200 -91.000 TRP 375 1.040 81.681 47.128 51.142 -99.200 -91.000 TRP6 375 1.020 79.797 47.850 52.394 -99.200 -91.000 HIS 395 0.900 92.609 54.613 66.366 -99.200 -91.000 HIS 403 0.900 105.147 55.024 64.025 -99.200 -91.000 PHE 404 1.000 108.237 52.060 71.634 -99.200 -91.000 TYR 408 0.840 113.866 50.869 71.682 -99.200 -91.000 PHE 411 1.000 117.796 55.950 65.709 -99.200 -91.000 TYR 416 0.840 114.742 39.187 72.000 -99.200 -91.000 TYR 418 0.840 103.733 39.832 74.365 -99.200 -91.000 PHE 419 1.000 98.437 37.786 67.706 -99.200 -91.000 PHE 420 1.000 98.077 35.391 76.350 -99.200 -91.000 HIS 422 0.900 95.451 29.485 76.252 -99.200 -91.000 TRP 429 1.040 85.727 39.126 81.054 -99.200 -91.000 TRP6 429 1.020 84.198 40.861 81.513 -99.200 -91.000 TRP 432 1.040 80.807 38.554 72.854 -99.200 -91.000 TRP6 432 1.020 81.714 40.745 72.769 -99.200 -91.000 HIS 437 0.900 93.829 46.360 77.058 -99.200 -91.000 TYR 439 0.840 90.957 38.854 81.266 -99.200 -91.000 PHE 443 1.000 97.615 31.995 80.866 -99.200 -91.000 PHE 445 1.000 102.116 40.247 87.618 -99.200 -91.000 TYR 455 0.840 94.446 29.862 85.043 -99.200 -91.000 HIS 468 0.900 113.388 30.334 82.462 -99.200 -91.000 TYR 469 0.840 109.694 32.334 76.094 -99.200 -91.000 TRP 470 1.040 107.006 39.147 80.857 -99.200 -91.000 TRP6 470 1.020 106.365 38.262 78.753 -99.200 -91.000 PHE 473 1.000 113.845 41.982 77.808 -99.200 -91.000 HIS 483 0.900 125.383 27.185 74.017 -99.200 -91.000 TRP 489 1.040 110.422 36.045 71.163 -99.200 -91.000 TRP6 489 1.020 109.253 36.545 73.146 -99.200 -91.000 PHE 492 1.000 110.116 43.804 64.734 -99.200 -91.000 PHE 499 1.000 104.221 38.078 64.752 -99.200 -91.000 HIS 510 0.900 102.799 33.166 62.954 -99.200 -91.000 PHE 520 1.000 92.620 52.288 57.245 -99.200 -91.000 TRP 521 1.040 93.904 50.915 61.833 -99.200 -91.000 TRP6 521 1.020 92.156 52.401 62.426 -99.200 -91.000 PHE 524 1.000 94.439 55.903 52.527 -99.200 -91.000