============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 95 rings ring int. center anis. iso. PHE 12 1.000 41.519 95.236 27.655 -99.200 -91.000 TRP 17 1.040 39.149 108.512 32.917 -99.200 -91.000 TRP6 17 1.020 36.934 109.331 33.004 -99.200 -91.000 TRP 37 1.040 37.588 101.580 36.511 -99.200 -91.000 TRP6 37 1.020 38.612 99.434 36.372 -99.200 -91.000 PHE 38 1.000 29.170 99.903 36.903 -99.200 -91.000 PHE 45 1.000 32.416 91.785 43.033 -99.200 -91.000 HIS 56 0.900 40.771 65.988 49.927 -99.200 -91.000 TYR 63 0.840 55.023 77.708 45.518 -99.200 -91.000 PHE 66 1.000 62.665 64.064 48.459 -99.200 -91.000 TYR 75 0.840 64.394 48.637 46.561 -99.200 -91.000 PHE 81 1.000 62.435 59.219 44.845 -99.200 -91.000 PHE 91 1.000 51.282 74.630 45.944 -99.200 -91.000 PHE 92 1.000 54.710 68.475 50.250 -99.200 -91.000 PHE 94 1.000 50.202 70.150 54.229 -99.200 -91.000 PHE 113 1.000 51.412 65.190 53.928 -99.200 -91.000 TYR 117 0.840 57.482 65.566 45.915 -99.200 -91.000 TYR 118 0.840 56.746 72.794 40.887 -99.200 -91.000 TRP 124 1.040 55.729 61.496 41.795 -99.200 -91.000 TRP6 124 1.020 57.130 61.061 43.669 -99.200 -91.000 PHE 134 1.000 39.004 57.864 50.902 -99.200 -91.000 PHE 135 1.000 36.287 57.256 55.328 -99.200 -91.000 PHE 142 1.000 36.064 60.359 46.033 -99.200 -91.000 PHE 145 1.000 33.479 58.523 52.004 -99.200 -91.000 HIS 147 0.900 26.327 62.197 45.362 -99.200 -91.000 HIS 160 0.900 25.301 63.052 62.639 -99.200 -91.000 TRP 164 1.040 27.311 56.767 61.653 -99.200 -91.000 TRP6 164 1.020 29.299 55.566 62.027 -99.200 -91.000 PHE 166 1.000 29.379 54.429 51.018 -99.200 -91.000 TRP 167 1.040 31.637 55.375 56.534 -99.200 -91.000 TRP6 167 1.020 31.916 57.051 58.164 -99.200 -91.000 TYR 175 0.840 43.602 49.969 59.126 -99.200 -91.000 TRP 179 1.040 44.076 57.422 60.192 -99.200 -91.000 TRP6 179 1.020 46.195 56.409 60.598 -99.200 -91.000 PHE 190 1.000 46.053 72.038 56.983 -99.200 -91.000 HIS 192 0.900 52.087 70.313 65.335 -99.200 -91.000 PHE 196 1.000 50.269 57.534 56.574 -99.200 -91.000 HIS 199 0.900 45.338 54.734 45.894 -99.200 -91.000 PHE 201 1.000 50.949 55.742 43.952 -99.200 -91.000 PHE 211 1.000 62.548 46.236 42.626 -99.200 -91.000 TRP 212 1.040 53.759 44.976 43.183 -99.200 -91.000 TRP6 212 1.020 52.853 46.106 41.318 -99.200 -91.000 PHE 215 1.000 55.912 56.615 46.796 -99.200 -91.000 HIS 216 0.900 54.344 54.149 55.162 -99.200 -91.000 PHE 217 1.000 55.846 62.029 51.663 -99.200 -91.000 HIS 218 0.900 56.452 57.850 59.521 -99.200 -91.000 HIS 225 0.900 45.080 63.965 70.679 -99.200 -91.000 HIS 237 0.900 35.439 83.277 69.832 -99.200 -91.000 PHE 247 1.000 51.255 84.001 55.321 -99.200 -91.000 TYR 255 0.840 61.719 78.115 56.647 -99.200 -91.000 TRP 258 1.040 55.135 65.975 57.143 -99.200 -91.000 TRP6 258 1.020 54.889 68.334 56.813 -99.200 -91.000 TYR 273 0.840 51.421 41.050 52.757 -99.200 -91.000 PHE 275 1.000 46.633 41.366 56.382 -99.200 -91.000 HIS 276 0.900 43.525 43.002 46.705 -99.200 -91.000 PHE 278 1.000 48.734 44.912 43.705 -99.200 -91.000 TRP 284 1.040 51.598 46.393 51.019 -99.200 -91.000 TRP6 284 1.020 53.412 47.133 49.728 -99.200 -91.000 TYR 285 0.840 49.131 43.863 59.782 -99.200 -91.000 TYR 289 0.840 56.306 43.149 52.217 -99.200 -91.000 TYR 306 0.840 44.071 80.200 49.343 -99.200 -91.000 PHE 307 1.000 41.205 82.313 41.785 -99.200 -91.000 PHE 315 1.000 48.565 69.427 44.374 -99.200 -91.000 TYR 326 0.840 49.971 55.476 36.303 -99.200 -91.000 PHE 337 1.000 37.311 60.025 33.620 -99.200 -91.000 TYR 339 0.840 42.546 63.047 41.945 -99.200 -91.000 HIS 343 0.900 43.569 68.277 37.870 -99.200 -91.000 TYR 345 0.840 32.966 71.918 35.725 -99.200 -91.000 TYR 351 0.840 44.953 70.941 34.354 -99.200 -91.000 PHE 363 1.000 56.031 73.584 28.614 -99.200 -91.000 HIS 364 0.900 59.665 71.450 23.300 -99.200 -91.000 TYR 371 0.840 36.822 78.916 26.570 -99.200 -91.000 TYR 376 0.840 53.893 75.085 24.540 -99.200 -91.000 TYR 377 0.840 50.801 75.487 20.713 -99.200 -91.000 TYR 383 0.840 51.849 66.136 10.830 -99.200 -91.000 TYR 391 0.840 55.374 67.542 18.772 -99.200 -91.000 PHE 402 1.000 50.889 43.972 36.596 -99.200 -91.000 HIS 406 0.900 55.078 38.065 37.182 -99.200 -91.000 PHE 411 1.000 45.432 35.090 34.513 -99.200 -91.000 TRP 414 1.040 32.009 38.646 34.410 -99.200 -91.000 TRP6 414 1.020 31.819 37.134 36.217 -99.200 -91.000 TRP 416 1.040 36.755 39.650 37.136 -99.200 -91.000 TRP6 416 1.020 36.872 37.294 37.350 -99.200 -91.000 TYR 418 0.840 38.378 44.881 45.894 -99.200 -91.000 TYR 425 0.840 34.359 42.940 54.108 -99.200 -91.000 TYR 426 0.840 34.265 42.624 59.823 -99.200 -91.000 TYR 432 0.840 44.526 52.660 64.026 -99.200 -91.000 TYR 433 0.840 39.372 49.006 70.075 -99.200 -91.000 HIS 445 0.900 35.736 52.477 73.445 -99.200 -91.000 HIS 454 0.900 23.730 63.592 66.311 -99.200 -91.000 HIS 457 0.900 16.023 54.871 59.064 -99.200 -91.000 HIS 467 0.900 29.731 45.907 59.532 -99.200 -91.000 PHE 468 1.000 32.012 50.541 65.301 -99.200 -91.000 TYR 475 0.840 36.137 49.840 67.108 -99.200 -91.000 HIS 486 0.900 27.476 61.159 73.628 -99.200 -91.000