============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 72 rings ring int. center anis. iso. PHE 7 1.000 70.884 48.252 10.587 -99.200 -91.000 PHE 16 1.000 62.894 48.905 20.836 -99.200 -91.000 PHE 27 1.000 52.376 43.356 9.200 -99.200 -91.000 PHE 34 1.000 60.968 51.123 5.314 -99.200 -91.000 PHE 38 1.000 56.232 46.267 5.013 -99.200 -91.000 TYR 41 0.840 65.538 40.266 8.433 -99.200 -91.000 HIS 51 0.900 49.293 48.139 3.656 -99.200 -91.000 TYR 53 0.840 42.837 44.355 -6.363 -99.200 -91.000 TYR 63 0.840 55.301 36.220 -8.494 -99.200 -91.000 PHE 67 1.000 55.467 34.675 -3.047 -99.200 -91.000 PHE 76 1.000 45.705 26.332 16.354 -99.200 -91.000 HIS 77 0.900 55.332 24.309 16.730 -99.200 -91.000 HIS 79 0.900 45.063 21.506 14.757 -99.200 -91.000 PHE 86 1.000 46.830 26.195 12.050 -99.200 -91.000 TRP 92 1.040 47.615 22.566 1.878 -99.200 -91.000 TRP6 92 1.020 48.166 23.402 -0.267 -99.200 -91.000 PHE 98 1.000 38.240 12.565 0.269 -99.200 -91.000 TYR 106 0.840 28.857 14.718 3.417 -99.200 -91.000 HIS 119 0.900 12.580 24.467 14.761 -99.200 -91.000 PHE 120 1.000 16.786 22.372 15.769 -99.200 -91.000 PHE 133 1.000 20.026 37.363 23.345 -99.200 -91.000 PHE 137 1.000 30.495 31.172 24.531 -99.200 -91.000 PHE 152 1.000 32.706 15.559 14.631 -99.200 -91.000 HIS 155 0.900 20.956 19.837 15.887 -99.200 -91.000 PHE 156 1.000 27.594 18.642 19.538 -99.200 -91.000 TYR 158 0.840 21.018 26.433 19.258 -99.200 -91.000 PHE 163 1.000 26.669 22.990 20.257 -99.200 -91.000 TYR 168 0.840 35.443 29.046 27.935 -99.200 -91.000 PHE 170 1.000 35.562 24.998 18.123 -99.200 -91.000 PHE 174 1.000 38.973 34.657 15.483 -99.200 -91.000 HIS 175 0.900 39.861 37.502 24.336 -99.200 -91.000 TRP 181 1.040 52.551 35.753 26.482 -99.200 -91.000 TRP6 181 1.020 54.589 36.628 27.297 -99.200 -91.000 TYR 185 0.840 54.275 30.468 22.120 -99.200 -91.000 PHE 188 1.000 61.242 37.437 19.542 -99.200 -91.000 PHE 191 1.000 65.070 33.906 22.315 -99.200 -91.000 HIS 193 0.900 55.999 25.602 24.399 -99.200 -91.000 TYR 194 0.840 59.433 24.221 27.220 -99.200 -91.000 HIS 199 0.900 53.183 30.735 26.706 -99.200 -91.000 TYR 212 0.840 33.731 16.281 21.134 -99.200 -91.000 HIS 220 0.900 32.206 9.491 13.095 -99.200 -91.000 HIS 221 0.900 39.208 2.231 12.486 -99.200 -91.000 HIS 245 0.900 46.624 -4.283 1.539 -99.200 -91.000 TYR 251 0.840 43.689 10.740 3.511 -99.200 -91.000 PHE 264 1.000 33.452 20.845 16.121 -99.200 -91.000 PHE 265 1.000 39.913 27.888 15.678 -99.200 -91.000 TYR 277 0.840 33.157 43.517 14.895 -99.200 -91.000 TYR 285 0.840 26.059 52.735 11.814 -99.200 -91.000 HIS 293 0.900 13.666 44.336 11.129 -99.200 -91.000 TYR 316 0.840 20.018 48.676 2.888 -99.200 -91.000 HIS 322 0.900 28.643 40.510 -0.495 -99.200 -91.000 PHE 327 1.000 33.048 48.850 10.367 -99.200 -91.000 HIS 337 0.900 49.345 32.431 1.493 -99.200 -91.000 PHE 345 1.000 55.717 40.271 -5.319 -99.200 -91.000 TYR 348 0.840 62.156 44.627 -4.190 -99.200 -91.000 TYR 365 0.840 38.710 49.235 6.842 -99.200 -91.000 PHE 370 1.000 35.424 48.239 -0.947 -99.200 -91.000 PHE 376 1.000 27.965 48.272 8.101 -99.200 -91.000 HIS 380 0.900 31.961 51.676 1.858 -99.200 -91.000 PHE 381 1.000 30.824 45.263 -0.689 -99.200 -91.000 PHE 388 1.000 26.512 42.404 -4.282 -99.200 -91.000 TYR 390 0.840 32.896 40.604 -7.767 -99.200 -91.000 TYR 393 0.840 40.154 46.901 -5.034 -99.200 -91.000 PHE 394 1.000 33.108 40.208 0.242 -99.200 -91.000 PHE 397 1.000 34.753 34.222 2.925 -99.200 -91.000 PHE 415 1.000 20.449 36.258 1.598 -99.200 -91.000 HIS 424 0.900 10.766 34.399 11.999 -99.200 -91.000 PHE 425 1.000 13.464 36.639 17.437 -99.200 -91.000 HIS 442 0.900 41.995 41.783 23.307 -99.200 -91.000 PHE 445 1.000 44.434 32.883 13.975 -99.200 -91.000 TYR 452 0.840 26.893 42.610 21.022 -99.200 -91.000 HIS 461 0.900 3.902 39.449 18.458 -99.200 -91.000