============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 94 rings ring int. center anis. iso. TYR 1 0.840 22.053 17.550 21.954 -99.200 -91.000 PHE 3 1.000 19.136 8.359 24.067 -99.200 -91.000 PHE 7 1.000 21.647 5.242 25.918 -99.200 -91.000 PHE 9 1.000 17.352 3.497 23.860 -99.200 -91.000 TYR 16 0.840 3.336 -9.598 45.372 -99.200 -91.000 TRP 22 1.040 -0.544 -16.886 46.012 -99.200 -91.000 TRP6 22 1.020 -0.287 -17.387 48.305 -99.200 -91.000 TRP 32 1.040 5.717 -6.515 48.877 -99.200 -91.000 TRP6 32 1.020 4.226 -4.692 48.922 -99.200 -91.000 HIS 37 0.900 -2.170 -13.952 50.249 -99.200 -91.000 TYR 56 0.840 6.083 -20.013 38.360 -99.200 -91.000 HIS 57 0.900 1.438 -20.414 35.558 -99.200 -91.000 TYR 59 0.840 9.071 -18.817 30.766 -99.200 -91.000 PHE 73 1.000 18.969 -2.894 29.744 -99.200 -91.000 TYR 74 0.840 12.281 -8.753 31.216 -99.200 -91.000 PHE 76 1.000 15.261 -11.908 34.813 -99.200 -91.000 TRP 80 1.040 16.098 -15.034 49.745 -99.200 -91.000 TRP6 80 1.020 16.925 -13.146 50.879 -99.200 -91.000 TYR 99 0.840 9.553 -17.945 36.226 -99.200 -91.000 TYR 100 0.840 13.189 -16.469 39.006 -99.200 -91.000 TYR 119 0.840 14.735 -7.523 49.113 -99.200 -91.000 HIS 120 0.900 11.870 -4.251 41.968 -99.200 -91.000 TRP 121 1.040 11.327 -2.905 46.719 -99.200 -91.000 TRP6 121 1.020 9.641 -1.344 46.224 -99.200 -91.000 TYR 126 0.840 12.754 -18.990 59.433 -99.200 -91.000 TRP 133 1.040 15.569 -6.208 54.060 -99.200 -91.000 TRP6 133 1.020 17.572 -7.247 53.362 -99.200 -91.000 TYR 141 0.840 19.828 -15.823 57.946 -99.200 -91.000 PHE 142 1.000 21.355 -9.519 49.053 -99.200 -91.000 TYR 145 0.840 18.289 -14.183 46.976 -99.200 -91.000 PHE 150 1.000 26.858 -13.258 42.850 -99.200 -91.000 TYR 152 0.840 21.818 -23.817 41.813 -99.200 -91.000 PHE 153 1.000 19.392 -18.677 38.625 -99.200 -91.000 TRP 159 1.040 25.346 -6.410 31.781 -99.200 -91.000 TRP6 159 1.020 26.054 -4.161 31.938 -99.200 -91.000 TRP 160 1.040 24.962 -10.901 38.692 -99.200 -91.000 TRP6 160 1.020 23.308 -12.514 39.160 -99.200 -91.000 PHE 163 1.000 19.975 -5.270 49.181 -99.200 -91.000 TYR 173 0.840 11.882 -3.552 57.430 -99.200 -91.000 TYR 178 0.840 7.066 1.402 49.182 -99.200 -91.000 HIS 189 0.900 13.993 5.926 56.195 -99.200 -91.000 TYR 190 0.840 18.565 7.654 59.658 -99.200 -91.000 HIS 194 0.900 25.207 0.476 59.323 -99.200 -91.000 HIS 200 0.900 26.024 -3.189 46.757 -99.200 -91.000 TYR 204 0.840 31.800 -5.198 43.830 -99.200 -91.000 TYR 207 0.840 30.294 -11.504 40.306 -99.200 -91.000 PHE 211 1.000 29.994 -17.575 43.038 -99.200 -91.000 PHE 227 1.000 18.333 16.679 41.439 -99.200 -91.000 PHE 228 1.000 14.367 15.969 47.777 -99.200 -91.000 PHE 248 1.000 19.879 13.727 56.196 -99.200 -91.000 TRP 252 1.040 20.803 6.155 54.186 -99.200 -91.000 TRP6 252 1.020 18.470 5.838 54.254 -99.200 -91.000 PHE 253 1.000 20.124 3.676 50.842 -99.200 -91.000 HIS 255 0.900 30.269 9.972 51.193 -99.200 -91.000 TYR 258 0.840 29.685 4.854 42.643 -99.200 -91.000 TYR 262 0.840 25.620 5.402 56.687 -99.200 -91.000 TRP 269 1.040 22.225 18.911 59.117 -99.200 -91.000 TRP6 269 1.020 20.361 20.319 59.442 -99.200 -91.000 TRP 281 1.040 22.184 3.739 70.055 -99.200 -91.000 TRP6 281 1.020 21.813 2.572 72.070 -99.200 -91.000 PHE 287 1.000 28.559 1.881 56.832 -99.200 -91.000 PHE 301 1.000 25.774 -1.505 36.391 -99.200 -91.000 TYR 302 0.840 24.600 6.185 40.915 -99.200 -91.000 HIS 306 0.900 14.711 11.356 38.386 -99.200 -91.000 TYR 307 0.840 9.946 5.890 38.576 -99.200 -91.000 PHE 314 1.000 15.433 25.145 58.783 -99.200 -91.000 PHE 322 1.000 9.163 14.466 50.093 -99.200 -91.000 TYR 328 0.840 13.946 17.240 52.468 -99.200 -91.000 TRP 336 1.040 8.127 21.665 37.720 -99.200 -91.000 TRP6 336 1.020 9.075 21.040 39.786 -99.200 -91.000 TYR 344 0.840 1.883 6.431 41.388 -99.200 -91.000 TRP 358 1.040 23.955 16.236 43.563 -99.200 -91.000 TRP6 358 1.020 24.132 14.137 44.634 -99.200 -91.000 TYR 363 0.840 27.959 9.377 44.114 -99.200 -91.000 TYR 375 0.840 2.630 10.232 33.061 -99.200 -91.000 PHE 384 1.000 -2.043 9.908 21.807 -99.200 -91.000 TYR 389 0.840 8.101 10.634 33.047 -99.200 -91.000 TYR 393 0.840 11.388 12.679 33.328 -99.200 -91.000 TYR 402 0.840 25.840 12.855 22.820 -99.200 -91.000 TYR 411 0.840 14.933 5.786 29.402 -99.200 -91.000 TRP 414 1.040 7.880 0.330 36.551 -99.200 -91.000 TRP6 414 1.020 8.824 -1.658 37.405 -99.200 -91.000 PHE 420 1.000 -0.222 -5.443 44.144 -99.200 -91.000 TRP 422 1.040 5.561 -1.753 44.515 -99.200 -91.000 TRP6 422 1.020 6.199 -4.000 44.886 -99.200 -91.000 PHE 423 1.000 1.258 -0.268 51.223 -99.200 -91.000 TYR 424 0.840 -0.961 4.951 45.117 -99.200 -91.000 TYR 426 0.840 -2.969 -5.885 39.639 -99.200 -91.000 HIS 429 0.900 -3.867 0.550 34.533 -99.200 -91.000 PHE 430 1.000 4.476 3.772 36.846 -99.200 -91.000 PHE 437 1.000 -3.245 -6.294 35.581 -99.200 -91.000 TYR 450 0.840 5.371 -2.948 21.713 -99.200 -91.000 TYR 452 0.840 8.370 8.056 21.912 -99.200 -91.000 PHE 453 1.000 11.884 2.187 25.052 -99.200 -91.000