============================================================================= 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 61.035 8.766 47.445 -99.200 -91.000 PHE 7 1.000 73.363 3.179 61.554 -99.200 -91.000 TYR 12 0.840 91.542 6.243 68.998 -99.200 -91.000 PHE 13 1.000 90.150 -1.711 65.311 -99.200 -91.000 PHE 22 1.000 91.377 -2.146 57.127 -99.200 -91.000 TRP 45 1.040 91.744 2.984 54.759 -99.200 -91.000 TRP6 45 1.020 93.809 2.007 55.377 -99.200 -91.000 TYR 57 0.840 69.020 -3.629 54.399 -99.200 -91.000 HIS 61 0.900 75.753 -0.950 66.395 -99.200 -91.000 PHE 65 1.000 82.155 -4.091 68.698 -99.200 -91.000 PHE 80 1.000 77.145 6.142 65.537 -99.200 -91.000 HIS 88 0.900 57.041 20.155 57.499 -99.200 -91.000 TYR 97 0.840 73.404 5.886 75.722 -99.200 -91.000 HIS 142 0.900 37.765 0.696 66.325 -99.200 -91.000 TRP 143 1.040 32.349 3.808 70.745 -99.200 -91.000 TRP6 143 1.020 30.229 3.731 69.700 -99.200 -91.000 TRP 147 1.040 22.472 -6.160 72.330 -99.200 -91.000 TRP6 147 1.020 22.233 -5.458 74.574 -99.200 -91.000 HIS 154 0.900 16.434 6.514 80.373 -99.200 -91.000 PHE 156 1.000 16.881 10.978 89.881 -99.200 -91.000 TRP 169 1.040 21.940 8.874 99.406 -99.200 -91.000 TRP6 169 1.020 21.722 7.018 97.959 -99.200 -91.000 TRP 179 1.040 33.603 12.389 94.751 -99.200 -91.000 TRP6 179 1.020 31.936 14.032 95.128 -99.200 -91.000 HIS 181 0.900 31.770 6.949 97.889 -99.200 -91.000 PHE 189 1.000 30.824 3.194 95.573 -99.200 -91.000 PHE 192 1.000 25.811 -0.788 92.096 -99.200 -91.000 TYR 206 0.840 36.726 -15.588 86.960 -99.200 -91.000 PHE 211 1.000 45.038 -9.272 91.629 -99.200 -91.000 TRP 217 1.040 59.870 3.521 89.001 -99.200 -91.000 TRP6 217 1.020 58.137 4.785 88.005 -99.200 -91.000 TRP 220 1.040 52.833 0.408 86.465 -99.200 -91.000 TRP6 220 1.020 52.861 2.314 87.875 -99.200 -91.000 HIS 225 0.900 50.175 -0.270 82.477 -99.200 -91.000 TYR 230 0.840 56.737 7.261 82.530 -99.200 -91.000 TYR 234 0.840 46.996 11.459 92.195 -99.200 -91.000 TYR 235 0.840 54.803 9.953 88.712 -99.200 -91.000 TYR 246 0.840 66.738 13.463 105.867 -99.200 -91.000 TRP 247 1.040 61.989 12.594 107.731 -99.200 -91.000 TRP6 247 1.020 61.037 13.664 105.852 -99.200 -91.000 TYR 253 0.840 58.682 26.282 107.624 -99.200 -91.000 TYR 254 0.840 51.865 21.625 111.290 -99.200 -91.000 HIS 258 0.900 49.338 25.990 113.920 -99.200 -91.000 TYR 278 0.840 46.884 4.343 84.923 -99.200 -91.000 PHE 284 1.000 47.522 -12.637 88.882 -99.200 -91.000 TRP 285 1.040 49.536 -10.267 85.015 -99.200 -91.000 TRP6 285 1.020 49.530 -12.200 83.658 -99.200 -91.000 TYR 287 0.840 50.502 -15.998 93.821 -99.200 -91.000 PHE 303 1.000 36.920 -12.344 93.457 -99.200 -91.000 HIS 310 0.900 44.603 6.363 94.976 -99.200 -91.000 TYR 312 0.840 46.795 15.580 87.988 -99.200 -91.000 HIS 318 0.900 35.419 16.175 85.704 -99.200 -91.000 PHE 326 1.000 39.593 4.024 89.186 -99.200 -91.000 HIS 327 0.900 36.654 3.346 96.370 -99.200 -91.000 TRP 333 1.040 39.948 -14.374 81.006 -99.200 -91.000 TRP6 333 1.020 38.875 -12.312 81.439 -99.200 -91.000 HIS 348 0.900 31.672 -9.782 76.743 -99.200 -91.000 TYR 351 0.840 30.645 -8.203 83.562 -99.200 -91.000 HIS 353 0.900 21.058 -12.810 85.779 -99.200 -91.000 PHE 355 1.000 26.034 -4.656 83.582 -99.200 -91.000 TRP 363 1.040 22.683 -3.286 79.438 -99.200 -91.000 TRP6 363 1.020 24.178 -4.934 78.637 -99.200 -91.000 TRP 371 1.040 43.438 -3.405 79.195 -99.200 -91.000 TRP6 371 1.020 45.151 -3.208 80.815 -99.200 -91.000 PHE 372 1.000 46.725 -4.475 75.045 -99.200 -91.000 TYR 392 0.840 29.782 -5.003 79.226 -99.200 -91.000 TYR 398 0.840 24.123 13.781 84.819 -99.200 -91.000 TRP 405 1.040 24.432 6.669 75.548 -99.200 -91.000 TRP6 405 1.020 23.288 4.599 75.601 -99.200 -91.000 PHE 408 1.000 27.911 -0.136 82.589 -99.200 -91.000 TYR 418 0.840 49.471 -7.301 81.466 -99.200 -91.000 PHE 422 1.000 54.292 -8.668 84.771 -99.200 -91.000 TRP 433 1.040 46.834 -15.679 73.405 -99.200 -91.000 TRP6 433 1.020 45.300 -14.606 71.961 -99.200 -91.000 TRP 444 1.040 29.086 -1.691 87.597 -99.200 -91.000 TRP6 444 1.020 28.033 -3.714 88.235 -99.200 -91.000 PHE 448 1.000 20.168 0.958 90.576 -99.200 -91.000 TRP 459 1.040 16.857 2.441 93.661 -99.200 -91.000 TRP6 459 1.020 17.940 2.212 95.750 -99.200 -91.000 PHE 463 1.000 20.589 -2.037 93.685 -99.200 -91.000 PHE 476 1.000 27.039 16.296 109.083 -99.200 -91.000