============================================================================= 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 42.037 51.861 24.380 -99.200 -91.000 PHE 27 1.000 28.492 51.651 45.076 -99.200 -91.000 TRP 28 1.040 30.838 55.523 46.261 -99.200 -91.000 TRP6 28 1.020 31.863 57.461 47.164 -99.200 -91.000 TRP 33 1.040 30.247 53.139 51.925 -99.200 -91.000 TRP6 33 1.020 29.874 55.099 50.655 -99.200 -91.000 PHE 38 1.000 30.618 42.935 43.109 -99.200 -91.000 TYR 39 0.840 37.246 48.130 44.437 -99.200 -91.000 PHE 51 1.000 29.769 43.112 30.922 -99.200 -91.000 HIS 62 0.900 39.386 62.623 49.973 -99.200 -91.000 PHE 72 1.000 36.167 58.467 58.299 -99.200 -91.000 TRP 74 1.040 46.516 54.804 53.313 -99.200 -91.000 TRP6 74 1.020 46.198 56.785 52.068 -99.200 -91.000 TYR 94 0.840 44.901 51.414 28.140 -99.200 -91.000 PHE 99 1.000 41.872 61.651 46.700 -99.200 -91.000 HIS 100 0.900 34.032 57.741 43.138 -99.200 -91.000 HIS 102 0.900 31.140 63.757 45.173 -99.200 -91.000 HIS 105 0.900 37.917 72.094 46.676 -99.200 -91.000 PHE 114 1.000 44.657 57.408 45.755 -99.200 -91.000 PHE 115 1.000 45.884 60.838 42.567 -99.200 -91.000 TYR 122 0.840 49.832 50.400 42.329 -99.200 -91.000 TYR 125 0.840 53.527 47.696 36.220 -99.200 -91.000 TYR 130 0.840 49.179 58.301 37.918 -99.200 -91.000 TYR 133 0.840 38.025 67.495 43.296 -99.200 -91.000 TRP 141 1.040 39.069 75.114 34.808 -99.200 -91.000 TRP6 141 1.020 39.662 72.840 35.033 -99.200 -91.000 TYR 148 0.840 43.339 68.277 43.850 -99.200 -91.000 TRP 172 1.040 27.721 66.363 41.678 -99.200 -91.000 TRP6 172 1.020 26.618 68.434 41.985 -99.200 -91.000 TYR 191 0.840 41.256 69.328 30.698 -99.200 -91.000 HIS 194 0.900 32.301 61.464 36.274 -99.200 -91.000 PHE 195 1.000 26.530 59.792 29.541 -99.200 -91.000 TYR 196 0.840 25.006 58.370 36.608 -99.200 -91.000 HIS 200 0.900 23.306 64.354 33.992 -99.200 -91.000 TYR 204 0.840 23.291 68.440 31.719 -99.200 -91.000 PHE 219 1.000 39.457 57.722 29.907 -99.200 -91.000 TRP 223 1.040 29.224 55.470 30.476 -99.200 -91.000 TRP6 223 1.020 27.277 54.361 29.719 -99.200 -91.000 TRP 242 1.040 24.769 61.307 26.881 -99.200 -91.000 TRP6 242 1.020 26.401 62.955 27.290 -99.200 -91.000 PHE 245 1.000 29.904 64.107 22.238 -99.200 -91.000 PHE 246 1.000 30.902 59.476 25.870 -99.200 -91.000 HIS 253 0.900 32.217 54.017 26.960 -99.200 -91.000 TRP 256 1.040 28.165 54.384 39.851 -99.200 -91.000 TRP6 256 1.020 30.228 54.606 40.980 -99.200 -91.000 PHE 268 1.000 27.905 41.779 38.285 -99.200 -91.000 TRP 274 1.040 31.003 38.666 36.092 -99.200 -91.000 TRP6 274 1.020 31.445 40.731 35.028 -99.200 -91.000 TRP 291 1.040 34.347 51.735 22.597 -99.200 -91.000 TRP6 291 1.020 32.426 53.112 22.540 -99.200 -91.000