============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 77 rings ring int. center anis. iso. TYR 6 0.840 -5.985 51.995 12.830 -99.200 -91.000 TYR 10 0.840 -0.566 43.577 13.828 -99.200 -91.000 PHE 24 1.000 -1.255 27.347 3.017 -99.200 -91.000 TRP 50 1.040 5.440 25.979 14.233 -99.200 -91.000 TRP6 50 1.020 5.606 26.139 16.587 -99.200 -91.000 TRP 51 1.040 15.553 25.096 14.350 -99.200 -91.000 TRP6 51 1.020 16.308 24.385 16.480 -99.200 -91.000 TYR 62 0.840 18.369 26.830 6.895 -99.200 -91.000 TRP 64 1.040 13.672 29.079 3.948 -99.200 -91.000 TRP6 64 1.020 13.046 29.580 6.177 -99.200 -91.000 TYR 67 0.840 6.124 28.349 7.651 -99.200 -91.000 PHE 87 1.000 15.143 30.236 16.197 -99.200 -91.000 HIS 88 0.900 8.238 28.248 20.473 -99.200 -91.000 TRP 105 1.040 19.101 18.916 12.430 -99.200 -91.000 TRP6 105 1.020 20.708 20.335 13.425 -99.200 -91.000 HIS 114 0.900 20.442 11.853 28.055 -99.200 -91.000 PHE 117 1.000 17.086 17.866 25.160 -99.200 -91.000 TYR 118 0.840 16.064 26.174 29.828 -99.200 -91.000 TYR 129 0.840 14.825 28.046 23.876 -99.200 -91.000 PHE 140 1.000 23.496 22.045 19.872 -99.200 -91.000 HIS 141 0.900 25.921 17.090 13.526 -99.200 -91.000 TYR 149 0.840 18.676 29.385 18.949 -99.200 -91.000 TYR 152 0.840 14.562 29.065 11.289 -99.200 -91.000 PHE 156 1.000 11.267 34.615 7.451 -99.200 -91.000 PHE 163 1.000 6.222 36.331 -0.197 -99.200 -91.000 TYR 184 0.840 16.036 30.293 33.576 -99.200 -91.000 TYR 187 0.840 4.731 28.900 33.226 -99.200 -91.000 TRP 193 1.040 2.743 24.705 37.332 -99.200 -91.000 TRP6 193 1.020 1.243 25.825 35.882 -99.200 -91.000 PHE 195 1.000 -3.542 29.927 38.286 -99.200 -91.000 PHE 201 1.000 14.413 28.924 41.912 -99.200 -91.000 TYR 204 0.840 18.500 22.356 40.127 -99.200 -91.000 TYR 207 0.840 26.877 21.999 28.532 -99.200 -91.000 PHE 212 1.000 25.053 28.813 42.193 -99.200 -91.000 HIS 221 0.900 30.318 33.588 50.747 -99.200 -91.000 TRP 224 1.040 26.990 30.719 49.383 -99.200 -91.000 TRP6 224 1.020 26.932 32.942 48.574 -99.200 -91.000 TYR 233 0.840 8.045 21.133 38.028 -99.200 -91.000 PHE 242 1.000 15.171 30.327 47.002 -99.200 -91.000 PHE 243 1.000 10.412 30.590 46.007 -99.200 -91.000 TYR 249 0.840 12.094 35.792 49.634 -99.200 -91.000 PHE 256 1.000 26.619 35.145 43.342 -99.200 -91.000 PHE 257 1.000 19.202 30.229 42.106 -99.200 -91.000 TRP 260 1.040 24.559 32.286 37.690 -99.200 -91.000 TRP6 260 1.020 23.230 30.339 37.513 -99.200 -91.000 TYR 261 0.840 16.518 30.691 37.468 -99.200 -91.000 HIS 268 0.900 18.665 32.520 25.414 -99.200 -91.000 PHE 280 1.000 15.070 39.033 9.961 -99.200 -91.000 HIS 295 0.900 -2.248 35.350 36.356 -99.200 -91.000 TRP 296 1.040 1.325 31.132 38.891 -99.200 -91.000 TRP6 296 1.020 1.233 31.550 36.562 -99.200 -91.000 TRP 297 1.040 1.994 31.556 44.082 -99.200 -91.000 TRP6 297 1.020 0.687 31.337 46.047 -99.200 -91.000 TYR 298 0.840 2.645 41.832 40.641 -99.200 -91.000 HIS 303 0.900 6.235 39.943 43.489 -99.200 -91.000 TYR 311 0.840 9.851 36.786 33.283 -99.200 -91.000 TYR 312 0.840 16.205 38.859 42.514 -99.200 -91.000 TYR 320 0.840 8.264 41.443 35.182 -99.200 -91.000 HIS 330 0.900 19.707 44.195 20.725 -99.200 -91.000 HIS 331 0.900 17.625 50.980 17.540 -99.200 -91.000 PHE 336 1.000 2.806 41.274 30.638 -99.200 -91.000 TRP 366 1.040 4.152 52.844 27.036 -99.200 -91.000 TRP6 366 1.020 2.117 52.320 28.118 -99.200 -91.000 TYR 381 0.840 -13.918 32.746 21.563 -99.200 -91.000 TYR 386 0.840 -13.230 40.604 22.198 -99.200 -91.000 PHE 409 1.000 4.765 49.860 16.762 -99.200 -91.000 TYR 413 0.840 -9.004 37.151 19.772 -99.200 -91.000 PHE 426 1.000 -15.671 37.836 12.065 -99.200 -91.000 PHE 429 1.000 -11.711 39.861 16.128 -99.200 -91.000 PHE 432 1.000 -10.128 43.515 20.412 -99.200 -91.000 HIS 437 0.900 -8.668 49.183 13.418 -99.200 -91.000 TYR 442 0.840 -7.312 47.985 6.629 -99.200 -91.000 TYR 449 0.840 -1.918 52.907 11.848 -99.200 -91.000 HIS 451 0.900 1.730 52.219 14.889 -99.200 -91.000 PHE 478 1.000 4.204 56.426 32.554 -99.200 -91.000 TRP 480 1.040 -3.947 50.879 33.300 -99.200 -91.000 TRP6 480 1.020 -1.639 51.033 32.796 -99.200 -91.000