============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 61 rings ring int. center anis. iso. PHE 12 1.000 45.560 -6.415 51.562 -99.200 -91.000 PHE 17 1.000 35.810 -5.605 40.487 -99.200 -91.000 TRP 22 1.040 41.283 -5.971 41.369 -99.200 -91.000 TRP6 22 1.020 40.220 -3.956 41.994 -99.200 -91.000 HIS 23 0.900 40.775 -4.926 33.326 -99.200 -91.000 PHE 31 1.000 43.655 9.024 41.460 -99.200 -91.000 PHE 64 1.000 19.933 -4.692 31.996 -99.200 -91.000 TRP 70 1.040 22.685 -8.463 37.326 -99.200 -91.000 TRP6 70 1.020 22.702 -9.062 39.612 -99.200 -91.000 HIS 77 0.900 21.633 -16.642 43.934 -99.200 -91.000 TYR 95 0.840 41.821 -3.658 55.030 -99.200 -91.000 TYR 108 0.840 39.126 1.809 64.307 -99.200 -91.000 TYR 112 0.840 34.185 -1.778 64.560 -99.200 -91.000 TYR 125 0.840 15.173 -0.839 53.573 -99.200 -91.000 TYR 126 0.840 17.735 -0.013 49.225 -99.200 -91.000 TRP 129 1.040 12.700 -2.451 49.716 -99.200 -91.000 TRP6 129 1.020 10.379 -2.615 49.334 -99.200 -91.000 TYR 133 0.840 9.703 -0.918 43.303 -99.200 -91.000 HIS 134 0.900 4.968 -7.284 45.423 -99.200 -91.000 PHE 144 1.000 -8.132 -4.210 24.852 -99.200 -91.000 PHE 145 1.000 -3.318 -10.082 32.546 -99.200 -91.000 TYR 147 0.840 1.439 -8.472 32.122 -99.200 -91.000 HIS 150 0.900 7.120 -1.917 39.211 -99.200 -91.000 TRP 162 1.040 35.346 14.807 48.814 -99.200 -91.000 TRP6 162 1.020 35.065 15.881 50.894 -99.200 -91.000 PHE 164 1.000 28.976 10.810 55.829 -99.200 -91.000 TRP 171 1.040 23.218 5.677 51.926 -99.200 -91.000 TRP6 171 1.020 22.623 7.921 52.340 -99.200 -91.000 TYR 197 0.840 39.247 -5.445 51.244 -99.200 -91.000 PHE 207 1.000 26.519 -9.104 44.169 -99.200 -91.000 PHE 218 1.000 42.403 13.557 38.919 -99.200 -91.000 HIS 229 0.900 29.330 4.994 27.127 -99.200 -91.000 PHE 237 1.000 27.541 14.890 40.973 -99.200 -91.000 TRP 279 1.040 17.697 16.163 72.366 -99.200 -91.000 TRP6 279 1.020 19.163 14.302 72.354 -99.200 -91.000 HIS 285 0.900 29.943 20.276 69.082 -99.200 -91.000 PHE 286 1.000 25.234 13.839 65.590 -99.200 -91.000 PHE 289 1.000 31.338 22.389 65.405 -99.200 -91.000 PHE 290 1.000 28.814 12.051 62.032 -99.200 -91.000 PHE 303 1.000 17.414 30.598 60.765 -99.200 -91.000 TYR 309 0.840 21.902 34.674 69.804 -99.200 -91.000 PHE 312 1.000 21.784 26.684 70.837 -99.200 -91.000 PHE 329 1.000 43.892 4.937 62.012 -99.200 -91.000 PHE 344 1.000 44.405 23.491 56.220 -99.200 -91.000 TYR 350 0.840 32.886 29.403 51.858 -99.200 -91.000 TYR 373 0.840 45.636 18.485 53.841 -99.200 -91.000 PHE 374 1.000 44.611 16.848 61.988 -99.200 -91.000 PHE 380 1.000 32.529 33.174 61.500 -99.200 -91.000 PHE 395 1.000 30.737 18.863 52.396 -99.200 -91.000 PHE 404 1.000 13.612 31.622 65.951 -99.200 -91.000 TYR 419 0.840 22.585 25.117 48.740 -99.200 -91.000 PHE 426 1.000 16.842 19.733 68.053 -99.200 -91.000 TYR 435 0.840 3.595 27.484 61.401 -99.200 -91.000 TRP 446 1.040 16.536 14.198 60.834 -99.200 -91.000 TRP6 446 1.020 18.220 15.143 59.468 -99.200 -91.000 TYR 450 0.840 20.549 18.461 61.693 -99.200 -91.000 PHE 453 1.000 21.261 10.776 57.143 -99.200 -91.000 PHE 459 1.000 19.533 13.039 53.181 -99.200 -91.000 TYR 462 0.840 10.752 19.521 49.471 -99.200 -91.000 TYR 474 0.840 9.022 7.169 49.240 -99.200 -91.000 TYR 479 0.840 19.405 3.063 41.015 -99.200 -91.000