============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 81 rings ring int. center anis. iso. HIS 2 0.900 61.641 10.239 48.458 -99.200 -91.000 PHE 7 1.000 73.406 3.582 61.020 -99.200 -91.000 TYR 12 0.840 91.928 5.809 69.249 -99.200 -91.000 PHE 13 1.000 89.527 -1.942 65.374 -99.200 -91.000 PHE 23 1.000 89.987 1.030 50.723 -99.200 -91.000 TRP 44 1.040 95.165 2.440 56.893 -99.200 -91.000 TRP6 44 1.020 96.327 3.482 58.680 -99.200 -91.000 TYR 56 0.840 68.998 -3.647 54.533 -99.200 -91.000 HIS 60 0.900 75.573 -0.297 65.453 -99.200 -91.000 PHE 64 1.000 82.295 -4.622 68.379 -99.200 -91.000 PHE 78 1.000 77.131 5.766 65.289 -99.200 -91.000 HIS 86 0.900 55.960 16.467 57.248 -99.200 -91.000 TYR 95 0.840 73.637 6.030 75.736 -99.200 -91.000 HIS 139 0.900 38.196 1.313 65.949 -99.200 -91.000 TRP 140 1.040 32.447 4.091 70.892 -99.200 -91.000 TRP6 140 1.020 30.389 3.857 69.740 -99.200 -91.000 TRP 144 1.040 22.716 -5.986 72.241 -99.200 -91.000 TRP6 144 1.020 22.337 -5.177 74.429 -99.200 -91.000 HIS 151 0.900 16.678 7.257 80.033 -99.200 -91.000 PHE 153 1.000 16.895 11.401 89.994 -99.200 -91.000 TRP 166 1.040 22.183 9.202 99.546 -99.200 -91.000 TRP6 166 1.020 21.919 7.329 98.131 -99.200 -91.000 TRP 176 1.040 33.777 12.403 94.727 -99.200 -91.000 TRP6 176 1.020 32.201 14.155 95.012 -99.200 -91.000 HIS 178 0.900 31.799 7.229 97.947 -99.200 -91.000 PHE 186 1.000 30.772 3.330 95.921 -99.200 -91.000 PHE 189 1.000 26.029 -0.629 92.283 -99.200 -91.000 TYR 203 0.840 36.939 -15.296 87.227 -99.200 -91.000 PHE 208 1.000 45.201 -9.296 91.889 -99.200 -91.000 TRP 214 1.040 59.961 3.705 89.002 -99.200 -91.000 TRP6 214 1.020 58.269 5.060 88.035 -99.200 -91.000 TRP 217 1.040 52.862 0.541 86.585 -99.200 -91.000 TRP6 217 1.020 52.954 2.507 87.899 -99.200 -91.000 HIS 222 0.900 50.278 -0.058 82.531 -99.200 -91.000 TYR 227 0.840 56.906 7.506 82.532 -99.200 -91.000 TYR 231 0.840 47.143 11.631 92.219 -99.200 -91.000 TYR 232 0.840 55.063 10.173 88.671 -99.200 -91.000 TYR 243 0.840 66.914 13.782 105.816 -99.200 -91.000 TRP 244 1.040 62.376 12.972 108.064 -99.200 -91.000 TRP6 244 1.020 61.390 13.787 106.078 -99.200 -91.000 TYR 250 0.840 58.783 26.663 107.547 -99.200 -91.000 TYR 251 0.840 51.853 21.939 111.507 -99.200 -91.000 HIS 255 0.900 49.484 26.586 113.789 -99.200 -91.000 TYR 275 0.840 46.901 4.592 84.971 -99.200 -91.000 PHE 281 1.000 47.602 -12.527 89.195 -99.200 -91.000 TRP 282 1.040 49.678 -10.294 85.088 -99.200 -91.000 TRP6 282 1.020 49.669 -12.252 83.764 -99.200 -91.000 TYR 284 0.840 50.759 -15.873 93.938 -99.200 -91.000 PHE 300 1.000 37.220 -11.920 93.574 -99.200 -91.000 HIS 307 0.900 44.752 6.580 94.947 -99.200 -91.000 TYR 309 0.840 46.860 15.573 87.898 -99.200 -91.000 HIS 315 0.900 35.309 16.304 85.452 -99.200 -91.000 PHE 323 1.000 39.798 3.966 89.264 -99.200 -91.000 HIS 324 0.900 36.828 3.270 96.717 -99.200 -91.000 TRP 330 1.040 40.080 -14.218 81.075 -99.200 -91.000 TRP6 330 1.020 38.993 -12.179 81.576 -99.200 -91.000 HIS 345 0.900 31.889 -9.582 76.800 -99.200 -91.000 TYR 348 0.840 30.688 -7.790 83.541 -99.200 -91.000 HIS 350 0.900 20.851 -12.739 85.711 -99.200 -91.000 PHE 352 1.000 26.261 -4.230 83.589 -99.200 -91.000 TRP 360 1.040 22.931 -2.993 79.284 -99.200 -91.000 TRP6 360 1.020 24.446 -4.582 78.386 -99.200 -91.000 TRP 368 1.040 43.589 -3.216 79.457 -99.200 -91.000 TRP6 368 1.020 45.428 -3.181 80.950 -99.200 -91.000 PHE 369 1.000 46.680 -4.378 75.275 -99.200 -91.000 TYR 389 0.840 29.884 -4.603 79.138 -99.200 -91.000 TYR 395 0.840 24.232 14.230 84.721 -99.200 -91.000 TRP 402 1.040 24.627 7.163 75.465 -99.200 -91.000 TRP6 402 1.020 23.484 5.090 75.489 -99.200 -91.000 PHE 405 1.000 27.977 0.250 82.529 -99.200 -91.000 TYR 415 0.840 49.517 -7.226 81.365 -99.200 -91.000 PHE 419 1.000 54.324 -8.554 84.798 -99.200 -91.000 TRP 430 1.040 46.885 -15.694 73.519 -99.200 -91.000 TRP6 430 1.020 45.380 -14.526 72.112 -99.200 -91.000 TRP 441 1.040 29.320 -1.369 87.588 -99.200 -91.000 TRP6 441 1.020 28.278 -3.418 88.155 -99.200 -91.000 PHE 445 1.000 20.263 1.141 90.445 -99.200 -91.000 TRP 456 1.040 16.902 2.840 93.543 -99.200 -91.000 TRP6 456 1.020 17.990 2.639 95.623 -99.200 -91.000 PHE 460 1.000 20.532 -1.789 93.716 -99.200 -91.000 PHE 473 1.000 27.265 16.834 108.989 -99.200 -91.000