============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 83 rings ring int. center anis. iso. TRP 32 1.040 67.047 5.804 -22.000 -99.200 -91.000 TRP6 32 1.020 67.975 5.568 -19.832 -99.200 -91.000 PHE 33 1.000 58.640 6.087 -22.701 -99.200 -91.000 HIS 39 0.900 64.807 3.091 -12.359 -99.200 -91.000 PHE 40 1.000 59.363 12.047 -13.955 -99.200 -91.000 HIS 50 0.900 59.316 19.429 13.675 -99.200 -91.000 PHE 57 1.000 76.447 15.197 6.841 -99.200 -91.000 PHE 60 1.000 79.572 18.294 22.010 -99.200 -91.000 HIS 64 0.900 83.519 24.119 30.390 -99.200 -91.000 TYR 69 0.840 76.757 16.286 37.382 -99.200 -91.000 PHE 75 1.000 78.139 14.701 26.576 -99.200 -91.000 PHE 85 1.000 72.228 15.664 8.831 -99.200 -91.000 PHE 88 1.000 69.602 23.585 12.851 -99.200 -91.000 PHE 107 1.000 69.138 23.432 17.835 -99.200 -91.000 PHE 111 1.000 75.305 15.667 19.334 -99.200 -91.000 TYR 112 0.840 76.870 10.591 12.236 -99.200 -91.000 TRP 118 1.040 72.214 11.584 22.618 -99.200 -91.000 TRP6 118 1.020 73.279 13.586 23.273 -99.200 -91.000 PHE 128 1.000 54.960 20.215 21.169 -99.200 -91.000 TYR 129 0.840 51.968 24.248 20.537 -99.200 -91.000 PHE 136 1.000 52.925 15.392 17.889 -99.200 -91.000 HIS 141 0.900 44.377 14.647 12.709 -99.200 -91.000 TYR 156 0.840 37.433 22.823 12.129 -99.200 -91.000 TRP 158 1.040 43.460 30.344 17.932 -99.200 -91.000 TRP6 158 1.020 44.917 30.705 19.759 -99.200 -91.000 PHE 160 1.000 44.118 20.333 20.319 -99.200 -91.000 PHE 161 1.000 46.822 25.018 20.519 -99.200 -91.000 HIS 163 0.900 37.095 22.744 24.725 -99.200 -91.000 HIS 169 0.900 56.112 28.150 29.634 -99.200 -91.000 TYR 184 0.840 65.749 26.238 9.526 -99.200 -91.000 PHE 186 1.000 71.148 34.841 12.510 -99.200 -91.000 HIS 188 0.900 69.377 31.005 22.676 -99.200 -91.000 TYR 190 0.840 65.595 26.357 24.646 -99.200 -91.000 HIS 193 0.900 60.028 15.441 25.747 -99.200 -91.000 TYR 195 0.840 65.808 13.631 26.366 -99.200 -91.000 PHE 197 1.000 73.933 13.758 30.920 -99.200 -91.000 PHE 205 1.000 74.028 12.433 39.060 -99.200 -91.000 TRP 206 1.040 65.249 12.629 37.649 -99.200 -91.000 TRP6 206 1.020 64.749 10.831 36.198 -99.200 -91.000 PHE 209 1.000 70.687 16.375 27.128 -99.200 -91.000 HIS 210 0.900 68.560 24.695 29.184 -99.200 -91.000 PHE 211 1.000 72.191 21.100 22.273 -99.200 -91.000 PHE 241 1.000 74.496 25.246 -0.425 -99.200 -91.000 TYR 249 0.840 82.670 26.596 8.492 -99.200 -91.000 TRP 252 1.040 72.740 26.820 18.109 -99.200 -91.000 TRP6 252 1.020 73.056 26.675 15.779 -99.200 -91.000 TYR 269 0.840 60.026 22.418 40.277 -99.200 -91.000 PHE 272 1.000 60.401 13.202 36.296 -99.200 -91.000 TRP 278 1.040 63.615 20.787 35.805 -99.200 -91.000 TRP6 278 1.020 65.505 19.371 35.716 -99.200 -91.000 HIS 280 0.900 68.000 29.175 33.520 -99.200 -91.000 TYR 283 0.840 67.290 21.688 40.343 -99.200 -91.000 TYR 290 0.840 82.812 24.522 20.464 -99.200 -91.000 PHE 291 1.000 75.099 22.134 17.392 -99.200 -91.000 TYR 300 0.840 66.775 18.746 1.130 -99.200 -91.000 PHE 301 1.000 65.407 10.950 -1.815 -99.200 -91.000 PHE 309 1.000 67.910 14.089 12.766 -99.200 -91.000 PHE 320 1.000 64.829 6.419 26.356 -99.200 -91.000 PHE 331 1.000 54.163 3.068 18.424 -99.200 -91.000 TYR 333 0.840 60.205 11.294 16.955 -99.200 -91.000 HIS 337 0.900 62.643 7.667 11.980 -99.200 -91.000 TYR 339 0.840 53.675 5.091 5.551 -99.200 -91.000 HIS 345 0.900 65.185 3.255 9.621 -99.200 -91.000 HIS 346 0.900 70.182 -1.292 8.649 -99.200 -91.000 PHE 357 1.000 75.103 -1.585 12.025 -99.200 -91.000 HIS 358 0.900 77.304 -9.056 15.425 -99.200 -91.000 TYR 360 0.840 68.564 -10.845 15.984 -99.200 -91.000 HIS 361 0.900 67.226 -5.180 14.178 -99.200 -91.000 TYR 378 0.840 70.633 -20.058 16.542 -99.200 -91.000 PHE 386 1.000 73.581 -11.945 15.747 -99.200 -91.000 PHE 392 1.000 78.504 -0.564 27.548 -99.200 -91.000 HIS 405 0.900 43.681 4.787 30.518 -99.200 -91.000 TRP 406 1.040 48.025 6.747 37.516 -99.200 -91.000 TRP6 406 1.020 47.222 6.924 39.735 -99.200 -91.000 HIS 408 0.900 47.207 16.453 31.632 -99.200 -91.000 TYR 414 0.840 45.945 23.522 33.707 -99.200 -91.000 PHE 415 1.000 45.652 29.258 34.270 -99.200 -91.000 TYR 422 0.840 51.570 39.665 29.605 -99.200 -91.000 HIS 430 0.900 53.464 42.543 27.704 -99.200 -91.000 PHE 434 1.000 48.354 42.433 24.503 -99.200 -91.000 PHE 456 1.000 45.537 34.068 25.302 -99.200 -91.000 HIS 460 0.900 49.340 40.726 34.023 -99.200 -91.000 TYR 463 0.840 48.826 36.597 27.229 -99.200 -91.000