============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. PHE 21 1.000 19.134 62.755 29.092 -99.200 -91.000 HIS 23 0.900 14.682 53.547 21.820 -99.200 -91.000 HIS 25 0.900 10.098 54.808 25.459 -99.200 -91.000 PHE 38 1.000 16.635 48.904 19.315 -99.200 -91.000 HIS 57 0.900 43.155 50.420 29.088 -99.200 -91.000 PHE 61 1.000 27.637 45.564 24.342 -99.200 -91.000 HIS 73 0.900 5.798 48.740 22.918 -99.200 -91.000 TYR 77 0.840 9.746 38.336 15.655 -99.200 -91.000 HIS 92 0.900 34.823 43.455 22.710 -99.200 -91.000 PHE 96 1.000 20.278 41.752 22.906 -99.200 -91.000 HIS 97 0.900 21.081 38.326 31.779 -99.200 -91.000 PHE 121 1.000 16.189 39.509 21.764 -99.200 -91.000 PHE 129 1.000 13.717 40.414 30.132 -99.200 -91.000 TYR 131 0.840 22.687 45.832 26.161 -99.200 -91.000 HIS 132 0.900 26.355 39.288 30.364 -99.200 -91.000 TRP 141 1.040 39.359 41.962 31.742 -99.200 -91.000 TRP6 141 1.020 40.370 41.894 29.619 -99.200 -91.000 HIS 142 0.900 35.582 41.098 26.785 -99.200 -91.000 HIS 160 0.900 -2.220 47.755 32.268 -99.200 -91.000 TYR 169 0.840 7.521 55.300 31.146 -99.200 -91.000 TYR 173 0.840 15.862 60.945 34.019 -99.200 -91.000 TYR 174 0.840 20.237 51.405 31.635 -99.200 -91.000 PHE 180 1.000 34.184 50.668 36.043 -99.200 -91.000 TYR 181 0.840 35.455 44.031 40.845 -99.200 -91.000 TYR 190 0.840 42.358 53.273 42.804 -99.200 -91.000 TYR 193 0.840 47.403 48.308 34.184 -99.200 -91.000 TYR 200 0.840 42.858 38.325 31.816 -99.200 -91.000 HIS 214 0.900 37.312 53.357 41.706 -99.200 -91.000 PHE 217 1.000 24.039 54.742 40.966 -99.200 -91.000 HIS 242 0.900 20.130 50.934 40.025 -99.200 -91.000 HIS 252 0.900 16.313 55.076 50.404 -99.200 -91.000 HIS 257 0.900 8.600 56.951 50.436 -99.200 -91.000 TYR 260 0.840 2.117 51.741 41.724 -99.200 -91.000 TRP 262 1.040 6.571 46.020 37.634 -99.200 -91.000 TRP6 262 1.020 6.241 48.345 37.335 -99.200 -91.000 PHE 267 1.000 7.968 46.054 32.923 -99.200 -91.000 TRP 278 1.040 14.192 49.762 43.938 -99.200 -91.000 TRP6 278 1.020 13.510 51.838 44.836 -99.200 -91.000 PHE 279 1.000 19.334 42.175 46.768 -99.200 -91.000 PHE 289 1.000 4.649 55.152 37.514 -99.200 -91.000 TYR 290 0.840 8.485 59.199 44.643 -99.200 -91.000 PHE 292 1.000 10.849 62.666 41.808 -99.200 -91.000 TYR 298 0.840 13.348 64.143 45.862 -99.200 -91.000 TYR 300 0.840 18.150 55.589 41.890 -99.200 -91.000 HIS 303 0.900 20.221 53.319 52.600 -99.200 -91.000 PHE 309 1.000 25.877 59.087 50.238 -99.200 -91.000 HIS 316 0.900 23.577 64.565 43.931 -99.200 -91.000 PHE 317 1.000 15.852 61.301 39.845 -99.200 -91.000 TRP 323 1.040 7.974 72.010 51.879 -99.200 -91.000 TRP6 323 1.020 9.627 70.345 51.671 -99.200 -91.000