============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 58 rings ring int. center anis. iso. HIS 3 0.900 60.017 28.042 -15.756 -99.200 -91.000 PHE 4 1.000 61.318 32.955 -9.909 -99.200 -91.000 TYR 20 0.840 61.615 26.484 6.635 -99.200 -91.000 PHE 35 1.000 48.260 44.739 1.298 -99.200 -91.000 HIS 39 0.900 50.090 41.839 5.060 -99.200 -91.000 HIS 44 0.900 50.147 37.839 7.996 -99.200 -91.000 HIS 45 0.900 46.517 42.089 11.451 -99.200 -91.000 HIS 53 0.900 49.590 20.175 20.976 -99.200 -91.000 TYR 55 0.840 41.677 22.098 16.043 -99.200 -91.000 TYR 61 0.840 40.518 20.421 11.590 -99.200 -91.000 TRP 72 1.040 53.847 25.915 14.829 -99.200 -91.000 TRP6 72 1.020 54.287 27.509 13.125 -99.200 -91.000 TYR 73 0.840 58.089 22.309 20.981 -99.200 -91.000 HIS 80 0.900 66.930 36.794 14.538 -99.200 -91.000 HIS 81 0.900 62.868 37.266 13.740 -99.200 -91.000 PHE 84 1.000 54.606 26.254 21.987 -99.200 -91.000 PHE 92 1.000 36.006 28.730 30.919 -99.200 -91.000 PHE 100 1.000 36.287 24.362 21.346 -99.200 -91.000 HIS 111 0.900 43.817 11.569 17.721 -99.200 -91.000 TRP 127 1.040 44.714 28.073 35.438 -99.200 -91.000 TRP6 127 1.020 43.512 26.111 34.916 -99.200 -91.000 TYR 136 0.840 30.221 27.659 32.318 -99.200 -91.000 PHE 140 1.000 46.295 23.713 31.499 -99.200 -91.000 PHE 148 1.000 55.065 34.951 21.353 -99.200 -91.000 TYR 156 0.840 57.946 28.600 8.660 -99.200 -91.000 HIS 170 0.900 54.513 46.995 -0.385 -99.200 -91.000 PHE 176 1.000 45.847 33.269 -10.229 -99.200 -91.000 TYR 192 0.840 57.567 37.885 -12.010 -99.200 -91.000 TRP 204 1.040 42.532 40.669 -0.875 -99.200 -91.000 TRP6 204 1.020 43.582 40.929 1.232 -99.200 -91.000 TYR 221 0.840 31.842 35.782 8.560 -99.200 -91.000 PHE 227 1.000 47.103 42.672 22.480 -99.200 -91.000 PHE 228 1.000 39.916 44.524 26.831 -99.200 -91.000 TYR 235 0.840 43.090 37.931 35.033 -99.200 -91.000 PHE 241 1.000 44.323 33.651 33.054 -99.200 -91.000 PHE 244 1.000 40.928 33.142 27.645 -99.200 -91.000 TYR 253 0.840 33.095 35.850 24.286 -99.200 -91.000 TYR 254 0.840 40.026 34.406 19.629 -99.200 -91.000 PHE 256 1.000 46.085 34.585 22.151 -99.200 -91.000 PHE 259 1.000 52.194 35.562 26.089 -99.200 -91.000 TYR 268 0.840 31.093 37.078 20.466 -99.200 -91.000 HIS 269 0.900 36.079 31.328 16.235 -99.200 -91.000 PHE 271 1.000 29.022 40.328 15.339 -99.200 -91.000 PHE 284 1.000 39.000 47.247 19.573 -99.200 -91.000 TYR 287 0.840 31.751 47.958 12.405 -99.200 -91.000 PHE 297 1.000 35.102 35.323 28.361 -99.200 -91.000 TYR 301 0.840 31.799 33.673 31.593 -99.200 -91.000 TYR 317 0.840 37.897 34.490 12.774 -99.200 -91.000 HIS 324 0.900 35.506 20.656 9.300 -99.200 -91.000 PHE 325 1.000 42.038 24.473 8.657 -99.200 -91.000 HIS 330 0.900 41.504 24.469 -10.665 -99.200 -91.000 HIS 333 0.900 43.830 23.976 -14.776 -99.200 -91.000 PHE 342 1.000 44.038 27.463 5.642 -99.200 -91.000 HIS 345 0.900 39.529 25.747 12.461 -99.200 -91.000 PHE 347 1.000 50.421 31.703 12.339 -99.200 -91.000 PHE 349 1.000 45.375 22.762 12.601 -99.200 -91.000 HIS 368 0.900 51.468 15.823 6.501 -99.200 -91.000 PHE 373 1.000 42.037 19.844 6.549 -99.200 -91.000