============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 62 rings ring int. center anis. iso. TYR 3 0.840 -2.195 16.672 76.766 -99.200 -91.000 TYR 26 0.840 -13.998 16.137 68.878 -99.200 -91.000 TYR 29 0.840 -3.131 22.847 66.884 -99.200 -91.000 TYR 36 0.840 7.167 10.905 46.891 -99.200 -91.000 HIS 43 0.900 7.977 -7.640 56.303 -99.200 -91.000 PHE 47 1.000 5.822 -16.743 53.009 -99.200 -91.000 TRP 66 1.040 -2.355 8.648 64.586 -99.200 -91.000 TRP6 66 1.020 -1.748 10.342 66.159 -99.200 -91.000 HIS 67 0.900 -9.747 12.038 61.796 -99.200 -91.000 HIS 69 0.900 -9.216 10.326 56.279 -99.200 -91.000 PHE 76 1.000 10.005 -1.335 48.935 -99.200 -91.000 TYR 78 0.840 15.430 -6.961 56.597 -99.200 -91.000 HIS 82 0.900 24.291 -9.945 59.572 -99.200 -91.000 PHE 83 1.000 24.730 -0.007 56.742 -99.200 -91.000 TYR 108 0.840 20.633 -6.671 72.032 -99.200 -91.000 TYR 113 0.840 18.121 2.480 66.889 -99.200 -91.000 TYR 114 0.840 22.289 3.823 68.698 -99.200 -91.000 TYR 119 0.840 21.518 5.399 54.039 -99.200 -91.000 PHE 128 1.000 15.541 2.264 62.228 -99.200 -91.000 TYR 131 0.840 9.941 -11.563 63.953 -99.200 -91.000 PHE 141 1.000 -1.942 -1.590 76.253 -99.200 -91.000 TYR 142 0.840 5.489 -2.263 68.805 -99.200 -91.000 PHE 150 1.000 6.188 6.876 60.146 -99.200 -91.000 TRP 159 1.040 -0.614 15.682 72.716 -99.200 -91.000 TRP6 159 1.020 -0.765 13.413 71.999 -99.200 -91.000 PHE 186 1.000 24.695 16.357 72.323 -99.200 -91.000 PHE 188 1.000 20.936 20.553 75.360 -99.200 -91.000 PHE 192 1.000 10.935 22.705 73.123 -99.200 -91.000 TRP 200 1.040 15.971 26.386 63.533 -99.200 -91.000 TRP6 200 1.020 14.975 26.703 61.403 -99.200 -91.000 TYR 212 0.840 29.242 24.358 78.333 -99.200 -91.000 TYR 215 0.840 32.225 24.506 68.612 -99.200 -91.000 TYR 225 0.840 22.444 34.209 64.005 -99.200 -91.000 PHE 227 1.000 11.610 32.426 66.935 -99.200 -91.000 TRP 234 1.040 7.151 34.147 68.040 -99.200 -91.000 TRP6 234 1.020 6.168 32.085 67.490 -99.200 -91.000 HIS 242 0.900 12.515 26.069 80.683 -99.200 -91.000 TYR 277 0.840 18.017 38.204 79.932 -99.200 -91.000 HIS 281 0.900 22.048 26.973 85.761 -99.200 -91.000 HIS 286 0.900 19.458 12.039 94.918 -99.200 -91.000 PHE 288 1.000 9.505 14.499 97.823 -99.200 -91.000 TRP 289 1.040 8.487 6.634 97.385 -99.200 -91.000 TRP6 289 1.020 10.866 6.713 97.535 -99.200 -91.000 TYR 303 0.840 11.515 30.227 93.456 -99.200 -91.000 TYR 311 0.840 7.811 5.462 88.197 -99.200 -91.000 TRP 327 1.040 11.934 38.422 85.260 -99.200 -91.000 TRP6 327 1.020 11.682 36.424 86.482 -99.200 -91.000 TYR 332 0.840 12.540 37.790 91.629 -99.200 -91.000 TYR 333 0.840 3.671 36.606 94.138 -99.200 -91.000 HIS 334 0.900 2.495 38.496 87.249 -99.200 -91.000 HIS 337 0.900 2.886 31.947 92.231 -99.200 -91.000 TYR 344 0.840 1.542 20.994 86.330 -99.200 -91.000 TYR 345 0.840 0.449 25.771 82.597 -99.200 -91.000 TRP 351 1.040 3.584 16.101 70.400 -99.200 -91.000 TRP6 351 1.020 3.996 17.759 68.753 -99.200 -91.000 PHE 354 1.000 -2.124 8.312 72.236 -99.200 -91.000 TYR 365 0.840 10.400 16.772 72.642 -99.200 -91.000 TYR 379 0.840 27.231 0.836 69.657 -99.200 -91.000 TYR 382 0.840 25.775 6.326 56.772 -99.200 -91.000 TRP 393 1.040 16.552 15.263 64.471 -99.200 -91.000 TRP6 393 1.020 18.272 14.248 65.775 -99.200 -91.000 PHE 394 1.000 13.973 15.678 69.065 -99.200 -91.000