============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 80 rings ring int. center anis. iso. TRP 24 1.040 63.202 -37.958 103.255 -99.200 -91.000 TRP6 24 1.020 63.129 -39.992 102.051 -99.200 -91.000 TRP 25 1.040 62.874 -41.899 108.502 -99.200 -91.000 TRP6 25 1.020 64.637 -40.375 108.065 -99.200 -91.000 PHE 41 1.000 54.921 -60.899 104.566 -99.200 -91.000 TYR 49 0.840 51.410 -73.537 94.353 -99.200 -91.000 TYR 58 0.840 45.729 -57.045 91.920 -99.200 -91.000 TRP 60 1.040 56.427 -54.144 91.137 -99.200 -91.000 TRP6 60 1.020 57.202 -55.928 89.803 -99.200 -91.000 TYR 72 0.840 47.845 -34.384 89.348 -99.200 -91.000 PHE 73 1.000 43.351 -38.825 93.254 -99.200 -91.000 PHE 77 1.000 40.911 -36.644 99.491 -99.200 -91.000 TYR 83 0.840 40.675 -32.249 109.406 -99.200 -91.000 PHE 88 1.000 35.742 -36.147 98.989 -99.200 -91.000 PHE 93 1.000 28.675 -35.963 96.169 -99.200 -91.000 PHE 104 1.000 26.417 -49.856 98.598 -99.200 -91.000 TRP 105 1.040 33.477 -48.143 102.741 -99.200 -91.000 TRP6 105 1.020 32.991 -45.842 102.727 -99.200 -91.000 TYR 109 0.840 35.852 -51.872 106.125 -99.200 -91.000 PHE 111 1.000 28.322 -60.099 104.879 -99.200 -91.000 TYR 119 0.840 41.000 -69.822 104.042 -99.200 -91.000 TYR 135 0.840 39.310 -76.429 118.737 -99.200 -91.000 PHE 143 1.000 45.366 -64.817 121.601 -99.200 -91.000 TYR 147 0.840 46.345 -54.858 119.465 -99.200 -91.000 TRP 152 1.040 56.967 -48.746 120.782 -99.200 -91.000 TRP6 152 1.020 56.608 -51.090 120.886 -99.200 -91.000 PHE 159 1.000 64.197 -55.807 112.392 -99.200 -91.000 PHE 160 1.000 59.642 -58.532 115.477 -99.200 -91.000 PHE 166 1.000 66.955 -61.094 102.591 -99.200 -91.000 TYR 170 0.840 69.836 -66.392 101.637 -99.200 -91.000 PHE 175 1.000 65.749 -77.784 99.068 -99.200 -91.000 TRP 182 1.040 69.779 -66.134 96.406 -99.200 -91.000 TRP6 182 1.020 70.045 -64.174 95.111 -99.200 -91.000 PHE 183 1.000 71.855 -65.207 88.660 -99.200 -91.000 HIS 196 0.900 54.150 -70.214 87.961 -99.200 -91.000 PHE 197 1.000 60.101 -66.277 87.172 -99.200 -91.000 TYR 208 0.840 42.992 -62.770 79.356 -99.200 -91.000 TRP 222 1.040 45.418 -47.446 85.807 -99.200 -91.000 TRP6 222 1.020 47.079 -46.444 87.144 -99.200 -91.000 TYR 227 0.840 37.420 -48.282 97.222 -99.200 -91.000 TYR 228 0.840 44.472 -50.575 99.518 -99.200 -91.000 TRP 229 1.040 47.184 -47.961 96.991 -99.200 -91.000 TRP6 229 1.020 48.371 -48.146 99.018 -99.200 -91.000 PHE 231 1.000 39.014 -40.480 95.751 -99.200 -91.000 TYR 234 0.840 38.612 -44.503 106.426 -99.200 -91.000 PHE 254 1.000 60.430 -44.828 102.848 -99.200 -91.000 PHE 257 1.000 62.920 -47.505 96.884 -99.200 -91.000 PHE 264 1.000 61.846 -57.910 93.774 -99.200 -91.000 TYR 274 0.840 54.297 -74.327 89.763 -99.200 -91.000 TYR 304 0.840 55.750 -66.199 103.763 -99.200 -91.000 TRP 306 1.040 54.705 -77.134 102.997 -99.200 -91.000 TRP6 306 1.020 56.270 -77.277 101.239 -99.200 -91.000 PHE 310 1.000 63.349 -75.791 103.760 -99.200 -91.000 PHE 320 1.000 53.779 -68.510 115.129 -99.200 -91.000 PHE 342 1.000 25.547 -50.500 113.682 -99.200 -91.000 TYR 347 0.840 22.398 -46.673 118.175 -99.200 -91.000 TYR 350 0.840 19.738 -41.333 107.965 -99.200 -91.000 HIS 358 0.900 29.610 -45.687 129.724 -99.200 -91.000 PHE 389 1.000 46.009 -60.257 95.869 -99.200 -91.000 TYR 391 0.840 35.904 -63.861 98.894 -99.200 -91.000 TYR 395 0.840 32.963 -62.162 94.814 -99.200 -91.000 PHE 407 1.000 35.114 -41.988 97.782 -99.200 -91.000 PHE 412 1.000 40.514 -35.105 90.881 -99.200 -91.000 TRP 413 1.040 32.063 -32.363 86.203 -99.200 -91.000 TRP6 413 1.020 29.980 -33.386 85.757 -99.200 -91.000 PHE 431 1.000 26.857 -51.925 83.997 -99.200 -91.000 PHE 434 1.000 23.212 -57.861 82.594 -99.200 -91.000 PHE 437 1.000 26.942 -63.660 90.503 -99.200 -91.000 PHE 444 1.000 38.836 -59.977 89.463 -99.200 -91.000 TYR 450 0.840 33.081 -52.694 79.336 -99.200 -91.000 PHE 454 1.000 25.300 -48.178 84.765 -99.200 -91.000 PHE 461 1.000 24.424 -38.374 79.816 -99.200 -91.000 PHE 483 1.000 45.847 -30.107 91.439 -99.200 -91.000 PHE 489 1.000 55.467 -36.421 94.346 -99.200 -91.000 TYR 494 0.840 60.201 -36.647 86.395 -99.200 -91.000 TYR 504 0.840 54.699 -53.851 84.221 -99.200 -91.000 PHE 507 1.000 60.123 -59.330 84.000 -99.200 -91.000 TRP 508 1.040 55.695 -57.263 74.675 -99.200 -91.000 TRP6 508 1.020 57.280 -56.704 72.985 -99.200 -91.000 TYR 511 0.840 57.928 -64.163 78.485 -99.200 -91.000