============================================================================= 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 78.055 38.212 56.850 -99.200 -91.000 PHE 27 1.000 60.969 54.513 49.340 -99.200 -91.000 TRP 28 1.040 62.099 53.275 44.931 -99.200 -91.000 TRP6 28 1.020 62.579 52.810 42.666 -99.200 -91.000 TRP 33 1.040 61.095 59.359 43.638 -99.200 -91.000 TRP6 33 1.020 60.635 57.130 42.988 -99.200 -91.000 PHE 38 1.000 65.207 58.307 56.138 -99.200 -91.000 TYR 39 0.840 70.370 56.396 49.820 -99.200 -91.000 PHE 51 1.000 67.016 48.587 63.390 -99.200 -91.000 HIS 62 0.900 68.059 52.024 35.065 -99.200 -91.000 PHE 72 1.000 64.135 61.509 34.279 -99.200 -91.000 TRP 74 1.040 76.145 59.720 36.914 -99.200 -91.000 TRP6 74 1.020 75.583 57.524 36.239 -99.200 -91.000 TYR 94 0.840 80.184 41.574 54.340 -99.200 -91.000 PHE 99 1.000 71.325 50.116 36.955 -99.200 -91.000 HIS 100 0.900 65.282 49.527 44.252 -99.200 -91.000 HIS 102 0.900 60.734 47.380 39.579 -99.200 -91.000 HIS 105 0.900 65.048 43.804 30.352 -99.200 -91.000 PHE 114 1.000 75.171 52.191 39.899 -99.200 -91.000 PHE 115 1.000 76.121 47.496 38.706 -99.200 -91.000 TYR 122 0.840 82.348 53.529 45.650 -99.200 -91.000 TYR 125 0.840 87.701 50.350 49.936 -99.200 -91.000 TYR 130 0.840 80.646 45.321 42.431 -99.200 -91.000 TYR 133 0.840 66.772 43.849 35.683 -99.200 -91.000 TRP 141 1.040 67.940 32.532 34.161 -99.200 -91.000 TRP6 141 1.020 69.023 34.109 35.553 -99.200 -91.000 TYR 148 0.840 71.553 43.842 33.039 -99.200 -91.000 TRP 172 1.040 57.231 42.711 40.892 -99.200 -91.000 TRP6 172 1.020 55.217 41.605 40.330 -99.200 -91.000 TYR 191 0.840 72.054 32.810 40.152 -99.200 -91.000 HIS 194 0.900 64.190 41.630 45.871 -99.200 -91.000 PHE 195 1.000 60.368 37.227 52.700 -99.200 -91.000 TYR 196 0.840 57.124 43.801 50.583 -99.200 -91.000 HIS 200 0.900 55.422 37.606 47.745 -99.200 -91.000 TYR 204 0.840 55.141 33.385 46.022 -99.200 -91.000 PHE 219 1.000 73.073 39.040 50.080 -99.200 -91.000 TRP 223 1.040 63.751 40.729 54.661 -99.200 -91.000 TRP6 223 1.020 62.317 40.722 56.541 -99.200 -91.000 TRP 242 1.040 58.887 34.138 53.849 -99.200 -91.000 TRP6 242 1.020 59.917 33.502 51.819 -99.200 -91.000 PHE 245 1.000 64.016 28.908 52.559 -99.200 -91.000 PHE 246 1.000 65.374 34.738 53.772 -99.200 -91.000 HIS 253 0.900 67.633 38.865 56.813 -99.200 -91.000 TRP 256 1.040 61.070 48.649 50.358 -99.200 -91.000 TRP6 256 1.020 62.759 49.530 48.953 -99.200 -91.000 PHE 268 1.000 64.133 54.915 60.878 -99.200 -91.000 TRP 274 1.040 68.543 55.349 63.525 -99.200 -91.000 TRP6 274 1.020 68.592 53.266 62.404 -99.200 -91.000 TRP 291 1.040 71.145 36.751 60.553 -99.200 -91.000 TRP6 291 1.020 69.027 35.830 60.043 -99.200 -91.000