============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 92 rings ring int. center anis. iso. HIS 23 0.900 -3.353 93.872 47.243 -99.200 -91.000 PHE 27 1.000 -8.800 81.349 42.299 -99.200 -91.000 PHE 32 1.000 -9.343 66.625 47.724 -99.200 -91.000 PHE 42 1.000 -14.086 53.910 59.677 -99.200 -91.000 TRP 51 1.040 -19.244 73.814 41.564 -99.200 -91.000 TRP6 51 1.020 -17.227 72.694 42.091 -99.200 -91.000 TRP 55 1.040 -16.891 75.874 46.427 -99.200 -91.000 TRP6 55 1.020 -18.266 74.058 47.066 -99.200 -91.000 TYR 60 0.840 -6.839 79.013 54.886 -99.200 -91.000 TYR 67 0.840 -4.329 63.909 70.905 -99.200 -91.000 PHE 72 1.000 3.637 71.463 76.901 -99.200 -91.000 PHE 75 1.000 4.759 76.714 74.204 -99.200 -91.000 TRP 81 1.040 3.127 72.778 65.420 -99.200 -91.000 TRP6 81 1.020 4.020 72.808 63.229 -99.200 -91.000 TYR 93 0.840 -14.266 71.100 51.288 -99.200 -91.000 TRP 97 1.040 -2.485 81.235 48.991 -99.200 -91.000 TRP6 97 1.020 -2.603 79.189 50.174 -99.200 -91.000 TRP 111 1.040 2.134 71.837 53.081 -99.200 -91.000 TRP6 111 1.020 4.391 71.341 53.587 -99.200 -91.000 TYR 113 0.840 -2.914 67.914 56.265 -99.200 -91.000 PHE 117 1.000 1.071 58.907 57.268 -99.200 -91.000 TYR 118 0.840 -0.592 62.473 65.831 -99.200 -91.000 TYR 127 0.840 1.286 73.345 57.367 -99.200 -91.000 TYR 131 0.840 3.509 85.280 53.949 -99.200 -91.000 TYR 134 0.840 4.680 89.293 46.033 -99.200 -91.000 TYR 145 0.840 -2.997 63.637 54.696 -99.200 -91.000 PHE 150 1.000 -12.689 60.050 62.185 -99.200 -91.000 PHE 152 1.000 -3.754 57.231 56.459 -99.200 -91.000 HIS 156 0.900 -5.409 43.280 52.364 -99.200 -91.000 TRP 176 1.040 -10.348 69.340 41.140 -99.200 -91.000 TRP6 176 1.020 -9.517 71.557 41.101 -99.200 -91.000 HIS 178 0.900 -3.137 64.938 34.752 -99.200 -91.000 PHE 183 1.000 -9.369 74.308 32.662 -99.200 -91.000 PHE 184 1.000 -7.861 77.139 39.596 -99.200 -91.000 PHE 194 1.000 5.879 72.282 49.059 -99.200 -91.000 HIS 206 0.900 0.686 60.046 46.967 -99.200 -91.000 PHE 216 1.000 4.686 62.339 42.065 -99.200 -91.000 TRP 230 1.040 7.800 57.800 61.839 -99.200 -91.000 TRP6 230 1.020 6.556 59.079 60.277 -99.200 -91.000 HIS 261 0.900 -24.386 48.971 61.536 -99.200 -91.000 TRP 276 1.040 -3.476 59.218 70.830 -99.200 -91.000 TRP6 276 1.020 -1.456 59.316 69.603 -99.200 -91.000 PHE 281 1.000 5.694 46.512 70.518 -99.200 -91.000 PHE 285 1.000 8.976 60.258 65.348 -99.200 -91.000 PHE 287 1.000 3.320 59.277 65.098 -99.200 -91.000 PHE 289 1.000 -6.627 53.540 64.115 -99.200 -91.000 PHE 297 1.000 -0.931 54.484 47.790 -99.200 -91.000 PHE 298 1.000 2.388 51.912 50.243 -99.200 -91.000 PHE 311 1.000 12.871 53.746 43.023 -99.200 -91.000 PHE 327 1.000 5.762 67.625 69.481 -99.200 -91.000 PHE 328 1.000 6.750 63.021 67.724 -99.200 -91.000 TYR 331 0.840 3.881 67.284 73.300 -99.200 -91.000 PHE 336 1.000 13.941 63.797 77.481 -99.200 -91.000 PHE 349 1.000 20.915 56.964 77.148 -99.200 -91.000 HIS 359 0.900 11.710 48.266 66.649 -99.200 -91.000 TYR 372 0.840 22.669 56.766 69.313 -99.200 -91.000 TRP 375 1.040 29.483 52.818 78.618 -99.200 -91.000 TRP6 375 1.020 28.349 52.704 80.692 -99.200 -91.000 HIS 395 0.900 13.993 53.353 65.333 -99.200 -91.000 HIS 403 0.900 17.458 51.304 53.351 -99.200 -91.000 PHE 404 1.000 13.007 57.647 49.276 -99.200 -91.000 TYR 408 0.840 14.257 58.344 43.748 -99.200 -91.000 PHE 411 1.000 17.209 50.848 40.440 -99.200 -91.000 TYR 416 0.840 20.105 68.770 43.143 -99.200 -91.000 TYR 418 0.840 16.373 69.783 53.696 -99.200 -91.000 PHE 419 1.000 22.066 68.073 60.149 -99.200 -91.000 PHE 420 1.000 16.056 74.712 59.080 -99.200 -91.000 HIS 422 0.900 18.756 79.939 62.085 -99.200 -91.000 TRP 429 1.040 8.139 74.358 70.633 -99.200 -91.000 TRP6 429 1.020 6.812 72.958 72.006 -99.200 -91.000 TRP 432 1.040 14.599 70.709 76.785 -99.200 -91.000 TRP6 432 1.020 13.825 68.748 75.696 -99.200 -91.000 HIS 437 0.900 9.120 65.670 62.865 -99.200 -91.000 TYR 439 0.840 8.876 74.640 65.499 -99.200 -91.000 PHE 443 1.000 13.852 79.868 59.128 -99.200 -91.000 PHE 445 1.000 4.384 76.243 53.211 -99.200 -91.000 TYR 455 0.840 10.688 83.995 61.794 -99.200 -91.000 HIS 468 0.900 15.557 81.583 43.298 -99.200 -91.000 TYR 469 0.840 19.408 76.814 48.071 -99.200 -91.000 TRP 470 1.040 11.645 73.447 49.588 -99.200 -91.000 TRP6 470 1.020 13.812 73.204 50.515 -99.200 -91.000 PHE 473 1.000 13.865 69.191 43.055 -99.200 -91.000 HIS 483 0.900 24.851 79.508 32.377 -99.200 -91.000 TRP 489 1.040 21.837 71.099 47.711 -99.200 -91.000 TRP6 489 1.020 19.687 71.674 48.518 -99.200 -91.000 PHE 492 1.000 23.242 61.007 48.409 -99.200 -91.000 PHE 499 1.000 25.371 66.326 54.820 -99.200 -91.000 HIS 510 0.900 29.275 69.563 56.423 -99.200 -91.000 PHE 520 1.000 22.902 50.507 66.637 -99.200 -91.000 TRP 521 1.040 19.882 54.116 64.702 -99.200 -91.000 TRP6 521 1.020 18.474 53.173 66.352 -99.200 -91.000 PHE 524 1.000 25.368 45.058 65.370 -99.200 -91.000