============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 57 rings ring int. center anis. iso. HIS 13 0.900 61.791 58.075 2.499 -99.200 -91.000 HIS 21 0.900 69.123 46.990 17.781 -99.200 -91.000 PHE 46 1.000 79.701 39.893 7.163 -99.200 -91.000 TYR 53 0.840 77.502 37.160 -6.678 -99.200 -91.000 TRP 77 1.040 62.727 36.120 1.165 -99.200 -91.000 TRP6 77 1.020 64.757 36.919 2.054 -99.200 -91.000 HIS 88 0.900 78.471 38.146 19.475 -99.200 -91.000 PHE 90 1.000 74.673 37.704 14.919 -99.200 -91.000 HIS 95 0.900 63.444 44.185 4.466 -99.200 -91.000 TYR 97 0.840 60.001 49.203 -0.112 -99.200 -91.000 PHE 101 1.000 65.813 39.595 -2.870 -99.200 -91.000 TYR 102 0.840 66.812 46.710 1.948 -99.200 -91.000 PHE 105 1.000 73.589 38.851 8.766 -99.200 -91.000 PHE 118 1.000 54.832 33.942 17.592 -99.200 -91.000 HIS 132 0.900 38.123 44.987 27.886 -99.200 -91.000 TYR 152 0.840 59.605 48.724 26.075 -99.200 -91.000 TYR 158 0.840 51.584 58.020 22.552 -99.200 -91.000 PHE 160 1.000 48.383 59.468 16.617 -99.200 -91.000 HIS 162 0.900 39.488 64.934 9.585 -99.200 -91.000 TYR 180 0.840 54.740 61.433 30.310 -99.200 -91.000 TYR 185 0.840 51.426 63.405 20.513 -99.200 -91.000 TYR 198 0.840 55.587 55.355 14.522 -99.200 -91.000 TYR 211 0.840 71.127 55.502 17.282 -99.200 -91.000 PHE 217 1.000 80.360 54.449 4.750 -99.200 -91.000 PHE 228 1.000 71.471 50.589 -0.958 -99.200 -91.000 TYR 232 0.840 57.736 48.056 3.917 -99.200 -91.000 HIS 242 0.900 61.460 59.999 18.768 -99.200 -91.000 TYR 245 0.840 59.800 65.559 22.119 -99.200 -91.000 TRP 266 1.040 41.064 55.554 15.760 -99.200 -91.000 TRP6 266 1.020 41.423 54.801 17.967 -99.200 -91.000 PHE 269 1.000 48.027 50.028 22.399 -99.200 -91.000 HIS 272 0.900 58.296 56.343 25.587 -99.200 -91.000 HIS 273 0.900 62.760 49.329 30.820 -99.200 -91.000 TYR 281 0.840 61.803 38.529 13.333 -99.200 -91.000 PHE 287 1.000 54.311 42.263 22.294 -99.200 -91.000 PHE 290 1.000 47.803 44.098 20.636 -99.200 -91.000 PHE 331 1.000 10.354 82.085 17.362 -99.200 -91.000 HIS 336 0.900 8.064 73.596 25.029 -99.200 -91.000 TYR 382 0.840 30.059 83.040 7.605 -99.200 -91.000 HIS 383 0.900 32.187 76.946 5.641 -99.200 -91.000 TRP 387 1.040 33.198 87.028 14.704 -99.200 -91.000 TRP6 387 1.020 32.359 86.675 12.525 -99.200 -91.000 PHE 398 1.000 14.745 79.079 7.979 -99.200 -91.000 TRP 400 1.040 19.589 84.538 7.228 -99.200 -91.000 TRP6 400 1.020 21.421 83.624 6.053 -99.200 -91.000 PHE 402 1.000 22.598 83.254 11.876 -99.200 -91.000 TRP 403 1.040 23.533 75.646 13.499 -99.200 -91.000 TRP6 403 1.020 21.933 73.990 13.994 -99.200 -91.000 PHE 404 1.000 25.717 81.989 17.554 -99.200 -91.000 HIS 406 0.900 31.638 78.164 24.788 -99.200 -91.000 HIS 410 0.900 43.460 71.245 27.874 -99.200 -91.000 PHE 423 1.000 49.009 71.478 27.675 -99.200 -91.000 TRP 426 1.040 46.850 71.185 21.621 -99.200 -91.000 TRP6 426 1.020 45.553 72.087 23.371 -99.200 -91.000 HIS 433 0.9