============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 53 rings ring int. center anis. iso. TYR 13 0.840 48.666 35.677 51.214 -99.200 -91.000 TRP 14 1.040 42.677 40.952 44.929 -99.200 -91.000 TRP6 14 1.020 41.413 39.080 44.255 -99.200 -91.000 TRP 20 1.040 34.397 36.776 36.733 -99.200 -91.000 TRP6 20 1.020 36.355 36.904 35.405 -99.200 -91.000 TYR 25 0.840 29.891 51.000 41.343 -99.200 -91.000 HIS 26 0.900 30.140 55.359 39.876 -99.200 -91.000 TYR 28 0.840 33.999 53.971 35.098 -99.200 -91.000 TYR 35 0.840 32.972 45.020 43.677 -99.200 -91.000 TYR 38 0.840 44.577 44.948 47.962 -99.200 -91.000 TYR 53 0.840 27.303 45.676 45.295 -99.200 -91.000 PHE 57 1.000 31.181 37.061 55.151 -99.200 -91.000 TYR 78 0.840 44.610 44.749 64.584 -99.200 -91.000 HIS 83 0.900 35.092 55.064 49.171 -99.200 -91.000 HIS 88 0.900 35.610 50.097 47.161 -99.200 -91.000 HIS 96 0.900 31.088 43.910 64.566 -99.200 -91.000 PHE 99 1.000 37.278 37.189 60.569 -99.200 -91.000 TYR 105 0.840 42.499 49.940 63.710 -99.200 -91.000 HIS 117 0.900 26.672 53.754 53.414 -99.200 -91.000 TYR 118 0.840 27.103 49.041 55.685 -99.200 -91.000 PHE 126 1.000 32.624 51.775 63.638 -99.200 -91.000 PHE 144 1.000 45.509 53.096 59.515 -99.200 -91.000 HIS 151 0.900 34.736 58.270 45.043 -99.200 -91.000 TRP 152 1.040 32.444 58.913 47.998 -99.200 -91.000 TRP6 152 1.020 30.799 57.449 48.881 -99.200 -91.000 PHE 157 1.000 45.611 57.515 48.843 -99.200 -91.000 PHE 167 1.000 47.463 47.499 51.183 -99.200 -91.000 PHE 172 1.000 47.371 56.500 42.772 -99.200 -91.000 HIS 175 0.900 35.368 50.644 38.426 -99.200 -91.000 TYR 189 0.840 44.426 50.930 24.441 -99.200 -91.000 PHE 198 1.000 38.723 54.372 39.384 -99.200 -91.000 TYR 199 0.840 42.790 61.962 37.084 -99.200 -91.000 PHE 214 1.000 49.576 62.029 43.119 -99.200 -91.000 HIS 233 0.900 36.554 49.539 42.465 -99.200 -91.000 TRP 237 1.040 48.402 50.908 39.507 -99.200 -91.000 TRP6 237 1.020 48.550 51.364 37.214 -99.200 -91.000 TYR 247 0.840 45.348 58.668 39.245 -99.200 -91.000 TRP 250 1.040 45.467 61.083 32.608 -99.200 -91.000 TRP6 250 1.020 45.509 58.878 33.395 -99.200 -91.000 TYR 263 0.840 27.038 63.175 16.171 -99.200 -91.000 HIS 267 0.900 14.451 65.550 11.754 -99.200 -91.000 HIS 275 0.900 30.335 61.934 10.514 -99.200 -91.000 TYR 291 0.840 33.597 59.248 22.192 -99.200 -91.000 HIS 294 0.900 19.980 56.876 19.701 -99.200 -91.000 TYR 319 0.840 8.848 71.546 20.787 -99.200 -91.000 TYR 323 0.840 17.875 64.586 21.122 -99.200 -91.000 TYR 332 0.840 29.793 61.866 34.261 -99.200 -91.000 PHE 338 1.000 37.042 66.219 32.014 -99.200 -91.000 PHE 349 1.000 28.997 70.092 16.311 -99.200 -91.000 PHE 371 1.000 34.854 71.315 28.743 -99.200 -91.000 TYR 380 0.840 16.501 77.530 8.048 -99.200 -91.000 TYR 381 0.840 14.857 73.389 8.940 -99.200 -91.000 PHE 392 1.000 38.688 70.652 6.520 -99.200 -91.000