============================================================================= 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 33.192 0.056 47.982 -99.200 -91.000 TRP6 24 1.020 32.483 2.174 48.748 -99.200 -91.000 TRP 25 1.040 32.379 2.762 42.061 -99.200 -91.000 TRP6 25 1.020 34.419 1.887 42.877 -99.200 -91.000 PHE 41 1.000 19.418 19.223 41.740 -99.200 -91.000 TYR 49 0.840 11.729 32.021 49.029 -99.200 -91.000 TYR 58 0.840 10.303 15.290 54.431 -99.200 -91.000 TRP 60 1.040 21.265 15.639 56.288 -99.200 -91.000 TRP6 60 1.020 21.401 17.773 57.288 -99.200 -91.000 TYR 72 0.840 17.985 -5.078 61.519 -99.200 -91.000 PHE 73 1.000 12.911 -2.797 56.637 -99.200 -91.000 PHE 77 1.000 11.737 -6.662 50.811 -99.200 -91.000 TYR 83 0.840 13.662 -12.631 41.976 -99.200 -91.000 PHE 88 1.000 6.845 -8.429 51.158 -99.200 -91.000 PHE 93 1.000 -0.172 -10.053 53.614 -99.200 -91.000 PHE 104 1.000 -5.718 2.019 48.360 -99.200 -91.000 TRP 105 1.040 1.940 1.596 44.982 -99.200 -91.000 TRP6 105 1.020 2.063 -0.712 45.429 -99.200 -91.000 TYR 109 0.840 3.610 5.176 41.035 -99.200 -91.000 PHE 111 1.000 -5.908 11.112 40.292 -99.200 -91.000 TYR 119 0.840 3.687 23.950 39.783 -99.200 -91.000 TYR 135 0.840 1.807 27.107 24.032 -99.200 -91.000 PHE 143 1.000 10.932 17.277 23.813 -99.200 -91.000 TYR 147 0.840 14.246 8.512 27.938 -99.200 -91.000 TRP 152 1.040 26.158 5.417 28.367 -99.200 -91.000 TRP6 152 1.020 25.213 7.518 27.784 -99.200 -91.000 PHE 159 1.000 30.425 15.575 35.555 -99.200 -91.000 PHE 160 1.000 25.654 16.352 31.764 -99.200 -91.000 PHE 166 1.000 30.714 23.081 44.222 -99.200 -91.000 TYR 170 0.840 32.011 29.032 44.244 -99.200 -91.000 PHE 175 1.000 24.867 39.133 44.316 -99.200 -91.000 TRP 182 1.040 31.500 29.701 49.430 -99.200 -91.000 TRP6 182 1.020 32.131 28.145 51.103 -99.200 -91.000 PHE 183 1.000 32.957 30.754 57.310 -99.200 -91.000 HIS 196 0.900 14.561 30.738 56.081 -99.200 -91.000 PHE 197 1.000 21.227 28.799 57.954 -99.200 -91.000 TYR 208 0.840 4.912 22.217 65.469 -99.200 -91.000 TRP 222 1.040 11.885 7.241 62.299 -99.200 -91.000 TRP6 222 1.020 13.886 6.510 61.266 -99.200 -91.000 TYR 227 0.840 5.078 3.824 50.595 -99.200 -91.000 TYR 228 0.840 11.557 7.497 48.196 -99.200 -91.000 TRP 229 1.040 14.586 6.214 51.334 -99.200 -91.000 TRP6 229 1.020 15.881 6.356 49.365 -99.200 -91.000 PHE 231 1.000 8.525 -2.881 53.640 -99.200 -91.000 TYR 234 0.840 8.197 -1.092 42.360 -99.200 -91.000 PHE 254 1.000 28.707 5.851 46.886 -99.200 -91.000 PHE 257 1.000 29.797 10.128 52.307 -99.200 -91.000 PHE 264 1.000 25.704 20.221 53.248 -99.200 -91.000 TYR 274 0.840 13.832 34.328 53.551 -99.200 -91.000 TYR 304 0.840 18.744 24.598 41.534 -99.200 -91.000 TRP 306 1.040 14.847 34.767 40.036 -99.200 -91.000 TRP6 306 1.020 16.147 35.636 41.799 -99.200 -91.000 PHE 310 1.000 23.536 35.771 40.017 -99.200 -91.000 PHE 320 1.000 17.400 24.236 29.851 -99.200 -91.000 PHE 342 1.000 -5.175 -0.266 33.456 -99.200 -91.000 TYR 347 0.840 -6.751 -5.550 29.625 -99.200 -91.000 TYR 350 0.840 -8.963 -9.521 40.548 -99.200 -91.000 HIS 358 0.900 1.592 -6.561 18.886 -99.200 -91.000 PHE 389 1.000 10.140 17.688 49.918 -99.200 -91.000 TYR 391 0.840 -0.209 17.820 45.792 -99.200 -91.000 TYR 395 0.840 -3.010 16.123 49.957 -99.200 -91.000 PHE 407 1.000 4.604 -2.869 51.165 -99.200 -91.000 PHE 412 1.000 10.891 -6.662 59.520 -99.200 -91.000 TRP 413 1.040 3.038 -10.763 64.240 -99.200 -91.000 TRP6 413 1.020 0.726 -10.283 64.380 -99.200 -91.000 PHE 431 1.000 -7.296 6.672 62.262 -99.200 -91.000 PHE 434 1.000 -12.463 11.553 62.299 -99.200 -91.000 PHE 437 1.000 -9.597 16.639 53.587 -99.200 -91.000 PHE 444 1.000 2.673 16.638 55.904 -99.200 -91.000 TYR 450 0.840 -2.005 9.915 67.003 -99.200 -91.000 PHE 454 1.000 -7.735 2.574 62.179 -99.200 -91.000 PHE 461 1.000 -6.529 -6.051 68.931 -99.200 -91.000 PHE 483 1.000 17.409 -10.047 60.234 -99.200 -91.000 PHE 489 1.000 25.257 -1.947 56.628 -99.200 -91.000 TYR 494 0.840 28.952 0.968 64.595 -99.200 -91.000 TYR 504 0.840 18.972 16.112 63.033 -99.200 -91.000 PHE 507 1.000 22.729 22.826 62.436 -99.200 -91.000 TRP 508 1.040 18.086 21.318 71.762 -99.200 -91.000 TRP6 508 1.020 19.583 21.510 73.603 -99.200 -91.000 TYR 511 0.840 18.802 27.776 66.770 -99.200 -91.000