============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 72 rings ring int. center anis. iso. PHE 8 1.000 20.163 116.072 52.475 -99.200 -91.000 TYR 13 0.840 21.702 121.821 64.992 -99.200 -91.000 PHE 16 1.000 14.257 121.802 69.129 -99.200 -91.000 HIS 32 0.900 5.291 112.432 87.903 -99.200 -91.000 TYR 47 0.840 20.870 118.192 81.845 -99.200 -91.000 HIS 54 0.900 7.396 121.128 83.502 -99.200 -91.000 TYR 72 0.840 33.571 94.262 77.768 -99.200 -91.000 TRP 79 1.040 40.920 95.826 77.278 -99.200 -91.000 TRP6 79 1.020 38.850 95.247 76.254 -99.200 -91.000 TYR 80 0.840 37.563 103.536 75.484 -99.200 -91.000 HIS 92 0.900 26.006 115.352 63.787 -99.200 -91.000 TYR 98 0.840 22.721 118.569 76.305 -99.200 -91.000 PHE 102 1.000 26.160 116.707 80.882 -99.200 -91.000 PHE 109 1.000 36.601 107.198 64.467 -99.200 -91.000 TRP 117 1.040 47.457 97.257 54.683 -99.200 -91.000 TRP6 117 1.020 49.109 97.231 52.978 -99.200 -91.000 TYR 118 0.840 40.764 101.264 49.402 -99.200 -91.000 PHE 119 1.000 43.101 90.663 50.225 -99.200 -91.000 TYR 139 0.840 35.664 98.038 42.122 -99.200 -91.000 TYR 154 0.840 27.056 109.276 46.777 -99.200 -91.000 TYR 172 0.840 9.439 117.831 42.392 -99.200 -91.000 TYR 177 0.840 15.850 112.588 43.072 -99.200 -91.000 TYR 180 0.840 14.305 107.749 41.575 -99.200 -91.000 TYR 185 0.840 20.409 109.827 41.903 -99.200 -91.000 TYR 210 0.840 24.661 100.238 45.893 -99.200 -91.000 TYR 211 0.840 17.832 96.994 51.834 -99.200 -91.000 PHE 214 1.000 20.306 109.154 46.057 -99.200 -91.000 HIS 220 0.900 27.346 107.592 54.814 -99.200 -91.000 PHE 224 1.000 30.142 109.057 57.692 -99.200 -91.000 TYR 226 0.840 29.712 117.850 50.914 -99.200 -91.000 PHE 230 1.000 33.239 112.414 60.890 -99.200 -91.000 TYR 245 0.840 22.240 107.632 86.432 -99.200 -91.000 HIS 253 0.900 12.706 105.604 89.850 -99.200 -91.000 PHE 254 1.000 19.639 103.212 85.659 -99.200 -91.000 TYR 272 0.840 7.791 101.072 87.428 -99.200 -91.000 TYR 286 0.840 1.598 117.157 79.411 -99.200 -91.000 PHE 301 1.000 1.586 103.051 73.881 -99.200 -91.000 HIS 311 0.900 1.605 100.368 57.618 -99.200 -91.000 HIS 317 0.900 15.009 97.664 56.696 -99.200 -91.000 TYR 318 0.840 14.942 100.387 64.099 -99.200 -91.000 PHE 325 1.000 34.104 96.509 69.633 -99.200 -91.000 PHE 332 1.000 47.554 93.123 63.755 -99.200 -91.000 TRP 333 1.040 47.044 99.023 64.690 -99.200 -91.000 TRP6 333 1.020 46.292 97.400 66.247 -99.200 -91.000 HIS 339 0.900 46.823 106.552 66.393 -99.200 -91.000 PHE 351 1.000 33.759 99.350 54.897 -99.200 -91.000 TYR 353 0.840 35.830 102.082 60.939 -99.200 -91.000 TYR 354 0.840 43.682 99.243 61.031 -99.200 -91.000 HIS 357 0.900 40.945 104.654 71.725 -99.200 -91.000 PHE 359 1.000 42.411 101.923 75.434 -99.200 -91.000 TYR 369 0.840 30.244 99.988 62.123 -99.200 -91.000 PHE 377 1.000 29.443 85.802 56.068 -99.200 -91.000 PHE 378 1.000 30.960 88.745 60.504 -99.200 -91.000 PHE 383 1.000 33.392 86.108 71.506 -99.200 -91.000 PHE 391 1.000 41.957 86.053 65.814 -99.200 -91.000 HIS 398 0.900 46.915 94.943 59.050 -99.200 -91.000 PHE 408 1.000 51.615 89.598 66.933 -99.200 -91.000 TYR 410 0.840 41.255 88.994 74.851 -99.200 -91.000 TRP 417 1.040 24.881 97.676 68.390 -99.200 -91.000 TRP6 417 1.020 24.153 98.247 70.583 -99.200 -91.000 TYR 422 0.840 16.372 95.661 77.782 -99.200 -91.000 PHE 430 1.000 12.404 106.608 58.250 -99.200 -91.000 TYR 433 0.840 7.142 105.431 47.314 -99.200 -91.000 PHE 435 1.000 14.073 109.669 55.378 -99.200 -91.000 HIS 437 0.900 3.807 106.813 51.631 -99.200 -91.000 PHE 438 1.000 5.497 103.898 57.204 -99.200 -91.000 TYR 450 0.840 3.482 115.552 73.804 -99.200 -91.000 PHE 451 1.000 4.623 107.748 70.836 -99.200 -91.000 TYR 455 0.840 10.558 105.795 66.798 -99.200 -91.000 HIS 460 0.900 16.198 107.807 60.090 -99.200 -91.000 TRP 462 1.040 24.585 110.823 61.843 -99.200 -91.000 TRP6 462 1.020 26.914 110.368 62.028 -99.200 -91.000