============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 82 rings ring int. center anis. iso. PHE 32 1.000 25.993 11.414 41.572 -99.200 -91.000 PHE 37 1.000 36.608 8.668 30.162 -99.200 -91.000 PHE 47 1.000 49.971 13.157 19.097 -99.200 -91.000 TRP 56 1.040 38.463 10.112 43.952 -99.200 -91.000 TRP6 56 1.020 37.714 9.149 41.943 -99.200 -91.000 PHE 65 1.000 27.826 19.580 32.187 -99.200 -91.000 TYR 70 0.840 43.662 23.485 22.906 -99.200 -91.000 TYR 72 0.840 37.934 25.363 13.333 -99.200 -91.000 TYR 77 0.840 27.644 32.363 9.041 -99.200 -91.000 PHE 80 1.000 23.516 31.804 13.192 -99.200 -91.000 TRP 86 1.040 25.597 23.062 16.755 -99.200 -91.000 TRP6 86 1.020 24.448 21.112 17.406 -99.200 -91.000 TYR 98 0.840 38.033 15.239 33.927 -99.200 -91.000 TRP 102 1.040 22.311 14.847 33.779 -99.200 -91.000 TRP6 102 1.020 23.850 14.739 32.002 -99.200 -91.000 TYR 105 0.840 17.132 14.316 45.258 -99.200 -91.000 TRP 117 1.040 25.198 12.550 23.340 -99.200 -91.000 TRP6 117 1.020 23.898 12.143 21.426 -99.200 -91.000 TYR 119 0.840 31.755 14.652 22.333 -99.200 -91.000 PHE 123 1.000 34.768 10.091 14.292 -99.200 -91.000 TYR 124 0.840 35.373 19.723 13.288 -99.200 -91.000 TYR 133 0.840 25.537 16.888 22.495 -99.200 -91.000 PHE 137 1.000 15.231 19.093 29.946 -99.200 -91.000 TYR 151 0.840 34.340 11.313 21.068 -99.200 -91.000 PHE 156 1.000 45.262 18.008 20.602 -99.200 -91.000 PHE 158 1.000 39.276 9.868 16.601 -99.200 -91.000 TRP 182 1.040 33.717 5.098 35.582 -99.200 -91.000 TRP6 182 1.020 31.490 5.714 36.000 -99.200 -91.000 PHE 190 1.000 26.878 6.943 39.765 -99.200 -91.000 PHE 200 1.000 21.255 8.618 23.527 -99.200 -91.000 HIS 212 0.900 32.700 1.951 20.812 -99.200 -91.000 PHE 222 1.000 27.396 -2.061 21.906 -99.200 -91.000 HIS 223 0.900 23.892 -5.425 27.445 -99.200 -91.000 TRP 236 1.040 30.924 11.098 6.819 -99.200 -91.000 TRP6 236 1.020 30.820 10.899 9.181 -99.200 -91.000 HIS 278 0.900 50.123 24.892 11.628 -99.200 -91.000 TRP 280 1.040 40.184 22.455 10.222 -99.200 -91.000 TRP6 280 1.020 38.812 20.618 9.687 -99.200 -91.000 HIS 281 0.900 46.378 25.157 6.915 -99.200 -91.000 PHE 289 1.000 28.774 15.049 6.305 -99.200 -91.000 PHE 291 1.000 33.906 16.135 9.120 -99.200 -91.000 PHE 293 1.000 45.024 14.847 11.753 -99.200 -91.000 PHE 301 1.000 37.681 0.558 18.276 -99.200 -91.000 PHE 315 1.000 26.460 -7.060 11.798 -99.200 -91.000 TYR 331 0.840 25.403 23.286 10.589 -99.200 -91.000 PHE 332 1.000 27.832 18.956 7.281 -99.200 -91.000 TYR 335 0.840 30.329 26.046 8.678 -99.200 -91.000 PHE 340 1.000 24.867 26.436 -1.955 -99.200 -91.000 PHE 353 1.000 23.933 20.525 -9.163 -99.200 -91.000 HIS 375 0.900 20.359 10.015 -9.735 -99.200 -91.000 TYR 376 0.840 21.580 14.015 -6.375 -99.200 -91.000 TRP 379 1.040 18.386 16.180 -16.878 -99.200 -91.000 TRP6 379 1.020 20.082 17.468 -17.867 -99.200 -91.000 HIS 381 0.900 10.883 23.192 -14.083 -99.200 -91.000 HIS 387 0.900 16.153 20.318 -8.731 -99.200 -91.000 HIS 399 0.900 29.546 11.044 -1.305 -99.200 -91.000 TYR 420 0.840 12.043 -1.558 15.637 -99.200 -91.000 TYR 422 0.840 15.545 8.519 13.228 -99.200 -91.000 PHE 424 1.000 13.373 15.564 14.142 -99.200 -91.000 HIS 426 0.900 8.761 20.439 14.491 -99.200 -91.000 TRP 433 1.040 21.652 26.857 11.443 -99.200 -91.000 TRP6 433 1.020 23.681 27.616 10.506 -99.200 -91.000 TRP 436 1.040 19.209 28.855 2.485 -99.200 -91.000 TRP6 436 1.020 20.728 27.069 2.257 -99.200 -91.000 HIS 441 0.900 24.621 15.984 10.405 -99.200 -91.000 TYR 443 0.840 20.118 22.694 14.343 -99.200 -91.000 PHE 447 1.000 12.352 19.226 18.445 -99.200 -91.000 PHE 449 1.000 20.559 14.023 24.767 -99.200 -91.000 TYR 459 0.840 12.501 23.948 21.803 -99.200 -91.000 PHE 466 1.000 8.453 15.683 16.955 -99.200 -91.000 TYR 473 0.840 7.799 6.991 18.873 -99.200 -91.000 TRP 474 1.040 16.318 7.997 20.557 -99.200 -91.000 TRP6 474 1.020 15.036 8.399 18.622 -99.200 -91.000 PHE 477 1.000 16.528 0.274 19.957 -99.200 -91.000 TRP 494 1.040 9.796 2.770 13.796 -99.200 -91.000 TRP6 494 1.020 10.846 4.458 15.063 -99.200 -91.000 TYR 497 0.840 15.428 -0.887 5.872 -99.200 -91.000 TYR 504 0.840 11.307 5.790 5.162 -99.200 -91.000 PHE 525 1.000 24.508 8.462 -9.177 -99.200 -91.000 TRP 526 1.040 24.515 9.190 -4.045 -99.200 -91.000 TRP6 526 1.020 26.423 10.501 -4.455 -99.200 -91.000 PHE 529 1.000 26.814 4.086 -12.885 -99.200 -91.000