============================================================================= 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 6.139 -33.761 64.313 -99.200 -91.000 TRP6 24 1.020 6.852 -36.002 64.094 -99.200 -91.000 TRP 25 1.040 7.014 -33.629 57.796 -99.200 -91.000 TRP6 25 1.020 4.953 -33.209 58.885 -99.200 -91.000 PHE 41 1.000 20.087 -48.316 50.543 -99.200 -91.000 TYR 49 0.840 27.805 -62.990 51.651 -99.200 -91.000 TYR 58 0.840 29.077 -50.244 63.763 -99.200 -91.000 TRP 60 1.040 18.088 -51.394 65.189 -99.200 -91.000 TRP6 60 1.020 17.957 -53.750 65.159 -99.200 -91.000 TYR 72 0.840 21.168 -34.981 78.898 -99.200 -91.000 PHE 73 1.000 26.308 -34.889 73.576 -99.200 -91.000 PHE 77 1.000 27.493 -28.893 70.022 -99.200 -91.000 TYR 83 0.840 25.623 -19.713 64.630 -99.200 -91.000 PHE 88 1.000 32.365 -27.436 71.147 -99.200 -91.000 PHE 93 1.000 39.377 -27.028 74.144 -99.200 -91.000 PHE 104 1.000 45.042 -35.608 64.235 -99.200 -91.000 TRP 105 1.040 37.416 -33.791 61.276 -99.200 -91.000 TRP6 105 1.020 37.274 -31.905 62.676 -99.200 -91.000 TYR 109 0.840 35.817 -35.306 56.170 -99.200 -91.000 PHE 111 1.000 45.362 -40.314 53.030 -99.200 -91.000 TYR 119 0.840 35.870 -51.691 46.910 -99.200 -91.000 TYR 135 0.840 37.914 -47.711 31.355 -99.200 -91.000 PHE 143 1.000 28.722 -38.767 35.321 -99.200 -91.000 TYR 147 0.840 25.291 -32.678 42.783 -99.200 -91.000 TRP 152 1.040 13.369 -30.106 44.405 -99.200 -91.000 TRP6 152 1.020 14.336 -31.742 42.979 -99.200 -91.000 PHE 159 1.000 9.114 -42.383 46.420 -99.200 -91.000 PHE 160 1.000 13.908 -41.422 42.721 -99.200 -91.000 PHE 166 1.000 8.801 -52.880 50.978 -99.200 -91.000 TYR 170 0.840 7.551 -58.284 48.413 -99.200 -91.000 PHE 175 1.000 14.743 -67.379 44.172 -99.200 -91.000 TRP 182 1.040 8.005 -61.110 52.790 -99.200 -91.000 TRP6 182 1.020 7.351 -60.446 54.969 -99.200 -91.000 PHE 183 1.000 6.494 -65.475 59.413 -99.200 -91.000 HIS 196 0.900 24.899 -64.885 58.546 -99.200 -91.000 PHE 197 1.000 18.199 -63.968 60.991 -99.200 -91.000 TYR 208 0.840 34.394 -61.238 70.793 -99.200 -91.000 TRP 222 1.040 27.353 -46.396 74.350 -99.200 -91.000 TRP6 222 1.020 25.365 -45.290 73.724 -99.200 -91.000 TYR 227 0.840 34.216 -38.215 65.346 -99.200 -91.000 TYR 228 0.840 27.816 -40.557 61.540 -99.200 -91.000 TRP 229 1.040 24.758 -40.727 64.879 -99.200 -91.000 TRP6 229 1.020 23.470 -40.015 63.041 -99.200 -91.000 PHE 231 1.000 30.698 -33.530 70.948 -99.200 -91.000 TYR 234 0.840 31.177 -30.246 60.017 -99.200 -91.000 PHE 254 1.000 10.662 -38.520 60.863 -99.200 -91.000 PHE 257 1.000 9.561 -44.712 63.890 -99.200 -91.000 PHE 264 1.000 13.697 -54.209 60.412 -99.200 -91.000 TYR 274 0.840 25.674 -67.031 54.699 -99.200 -91.000 TYR 304 0.840 20.806 -53.064 48.044 -99.200 -91.000 TRP 306 1.040 24.793 -61.591 42.332 -99.200 -91.000 TRP6 306 1.020 23.480 -63.134 43.523 -99.200 -91.000 PHE 310 1.000 16.100 -62.496 41.773 -99.200 -91.000 PHE 320 1.000 22.245 -47.672 37.676 -99.200 -91.000 PHE 342 1.000 44.618 -27.107 51.786 -99.200 -91.000 TYR 347 0.840 46.198 -20.694 50.644 -99.200 -91.000 TYR 350 0.840 48.275 -21.833 62.239 -99.200 -91.000 HIS 358 0.900 37.929 -15.134 41.310 -99.200 -91.000 PHE 389 1.000 29.266 -50.477 58.680 -99.200 -91.000 TYR 391 0.840 39.666 -48.759 55.017 -99.200 -91.000 TYR 395 0.840 42.406 -49.039 59.544 -99.200 -91.000 PHE 407 1.000 34.657 -32.458 68.759 -99.200 -91.000 PHE 412 1.000 28.270 -32.679 77.880 -99.200 -91.000 TRP 413 1.040 36.062 -31.001 84.008 -99.200 -91.000 TRP6 413 1.020 38.375 -31.478 83.945 -99.200 -91.000 PHE 431 1.000 46.538 -45.842 74.773 -99.200 -91.000 PHE 434 1.000 51.735 -50.227 72.747 -99.200 -91.000 PHE 437 1.000 48.980 -51.066 62.648 -99.200 -91.000 PHE 444 1.000 36.688 -52.074 64.605 -99.200 -91.000 TYR 450 0.840 41.233 -50.839 77.563 -99.200 -91.000 PHE 454 1.000 46.944 -42.099 76.476 -99.200 -91.000 PHE 461 1.000 45.613 -37.262 86.268 -99.200 -91.000 PHE 483 1.000 21.735 -29.946 79.900 -99.200 -91.000 PHE 489 1.000 13.959 -35.696 73.062 -99.200 -91.000 TYR 494 0.840 10.232 -41.782 78.918 -99.200 -91.000 TYR 504 0.840 20.306 -54.730 71.093 -99.200 -91.000 PHE 507 1.000 16.598 -60.539 67.591 -99.200 -91.000 TRP 508 1.040 21.162 -63.203 76.717 -99.200 -91.000 TRP6 508 1.020 19.646 -64.179 78.273 -99.200 -91.000 TYR 511 0.840 20.527 -66.869 69.404 -99.200 -91.000