============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 63 rings ring int. center anis. iso. TYR 3 0.840 -5.915 10.945 65.666 -99.200 -91.000 PHE 7 1.000 -15.257 9.370 76.205 -99.200 -91.000 PHE 13 1.000 -17.199 15.851 65.738 -99.200 -91.000 PHE 15 1.000 -12.575 14.352 75.905 -99.200 -91.000 TRP 17 1.040 -17.587 20.973 68.840 -99.200 -91.000 TRP6 17 1.020 -19.822 20.400 68.342 -99.200 -91.000 PHE 31 1.000 -8.076 14.186 78.070 -99.200 -91.000 TYR 32 0.840 -12.575 16.035 88.073 -99.200 -91.000 TRP 45 1.040 -21.519 14.368 77.278 -99.200 -91.000 TRP6 45 1.020 -19.450 14.273 76.129 -99.200 -91.000 PHE 49 1.000 -18.537 17.499 79.433 -99.200 -91.000 HIS 52 0.900 -15.720 21.461 85.463 -99.200 -91.000 TYR 55 0.840 -14.868 23.423 90.521 -99.200 -91.000 TYR 68 0.840 -9.506 37.852 93.048 -99.200 -91.000 HIS 74 0.900 -11.305 30.609 82.433 -99.200 -91.000 TYR 76 0.840 -21.072 33.939 85.801 -99.200 -91.000 PHE 77 1.000 -17.176 34.026 77.693 -99.200 -91.000 PHE 81 1.000 -19.154 28.238 75.031 -99.200 -91.000 PHE 89 1.000 -23.102 13.041 73.079 -99.200 -91.000 PHE 97 1.000 -33.029 20.224 74.576 -99.200 -91.000 PHE 100 1.000 -30.692 25.938 73.868 -99.200 -91.000 PHE 106 1.000 -22.385 33.753 74.712 -99.200 -91.000 PHE 123 1.000 -37.755 33.493 58.182 -99.200 -91.000 TYR 131 0.840 -25.721 35.211 72.079 -99.200 -91.000 PHE 157 1.000 -18.137 34.709 71.994 -99.200 -91.000 TYR 158 0.840 -17.473 27.119 70.103 -99.200 -91.000 TYR 161 0.840 -13.398 36.261 71.788 -99.200 -91.000 TRP 164 1.040 -14.973 42.263 69.262 -99.200 -91.000 TRP6 164 1.020 -16.012 44.318 68.710 -99.200 -91.000 HIS 166 0.900 -8.564 38.165 63.143 -99.200 -91.000 TYR 168 0.840 -13.424 41.233 58.993 -99.200 -91.000 HIS 186 0.900 -40.475 22.123 64.011 -99.200 -91.000 PHE 187 1.000 -32.376 21.782 60.796 -99.200 -91.000 TRP 201 1.040 -32.872 43.019 62.781 -99.200 -91.000 TRP6 201 1.020 -30.645 42.673 63.469 -99.200 -91.000 TYR 202 0.840 -25.577 44.493 60.057 -99.200 -91.000 PHE 214 1.000 -17.762 27.838 60.586 -99.200 -91.000 TYR 219 0.840 -28.936 22.731 51.099 -99.200 -91.000 PHE 220 1.000 -29.148 25.264 56.792 -99.200 -91.000 TRP 234 1.040 -20.466 30.543 50.777 -99.200 -91.000 TRP6 234 1.020 -20.634 29.029 48.975 -99.200 -91.000 TYR 241 0.840 -22.975 20.293 44.087 -99.200 -91.000 PHE 247 1.000 -29.835 14.768 55.631 -99.200 -91.000 PHE 251 1.000 -28.141 10.159 57.534 -99.200 -91.000 TYR 264 0.840 -28.873 15.375 63.961 -99.200 -91.000 TRP 266 1.040 -37.330 19.329 70.026 -99.200 -91.000 TRP6 266 1.020 -35.751 21.081 70.255 -99.200 -91.000 PHE 268 1.000 -34.288 17.654 59.421 -99.200 -91.000 PHE 273 1.000 -31.498 10.979 61.059 -99.200 -91.000 TYR 289 0.840 -22.475 23.559 40.621 -99.200 -91.000 PHE 298 1.000 -15.910 26.516 47.904 -99.200 -91.000 TYR 315 0.840 -10.184 24.817 43.346 -99.200 -91.000 PHE 318 1.000 -18.179 28.725 42.924 -99.200 -91.000 PHE 330 1.000 -7.967 23.768 57.346 -99.200 -91.000 HIS 339 0.900 -18.401 18.546 59.253 -99.200 -91.000 PHE 345 1.000 -13.416 25.432 66.788 -99.200 -91.000 HIS 348 0.900 -11.064 31.025 65.180 -99.200 -91.000 TYR 349 0.840 -3.383 32.714 63.672 -99.200 -91.000 PHE 352 1.000 -11.735 36.304 60.974 -99.200 -91.000 TRP 354 1.040 -9.802 33.845 50.897 -99.200 -91.000 TRP6 354 1.020 -12.098 34.367 51.091 -99.200 -91.000 HIS 357 0.900 -5.942 39.056 48.587 -99.200 -91.000 PHE 359 1.000 -15.399 41.563 52.564 -99.200 -91.000