============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 75 rings ring int. center anis. iso. TRP 8 1.040 39.197 74.057 65.284 -99.200 -91.000 TRP6 8 1.020 37.930 73.247 63.446 -99.200 -91.000 TRP 9 1.040 39.994 68.954 61.709 -99.200 -91.000 TRP6 9 1.020 37.884 69.135 60.663 -99.200 -91.000 HIS 13 0.900 32.620 64.820 69.039 -99.200 -91.000 TRP 17 1.040 21.002 70.888 65.925 -99.200 -91.000 TRP6 17 1.020 22.166 68.880 65.459 -99.200 -91.000 PHE 24 1.000 16.514 74.493 65.701 -99.200 -91.000 PHE 28 1.000 25.150 69.872 56.750 -99.200 -91.000 TRP 29 1.040 31.803 72.319 61.401 -99.200 -91.000 TRP6 29 1.020 33.119 74.269 61.028 -99.200 -91.000 TRP 30 1.040 34.892 65.865 54.064 -99.200 -91.000 TRP6 30 1.020 36.410 66.446 52.334 -99.200 -91.000 TYR 39 0.840 51.275 70.169 50.486 -99.200 -91.000 TRP 46 1.040 29.490 70.103 44.463 -99.200 -91.000 TRP6 46 1.020 28.884 72.364 44.081 -99.200 -91.000 TYR 48 0.840 21.867 65.083 46.258 -99.200 -91.000 HIS 55 0.900 13.165 67.484 45.470 -99.200 -91.000 TRP 69 1.040 37.304 71.492 51.937 -99.200 -91.000 TRP6 69 1.020 36.789 72.592 49.911 -99.200 -91.000 TRP 71 1.040 26.618 75.118 52.239 -99.200 -91.000 TRP6 71 1.020 24.659 73.777 52.260 -99.200 -91.000 TRP 79 1.040 14.638 68.017 56.532 -99.200 -91.000 TRP6 79 1.020 16.717 66.924 56.635 -99.200 -91.000 TYR 83 0.840 24.766 64.857 56.635 -99.200 -91.000 PHE 85 1.000 29.805 66.274 54.521 -99.200 -91.000 PHE 94 1.000 25.632 71.512 40.041 -99.200 -91.000 TRP 105 1.040 22.515 68.301 42.009 -99.200 -91.000 TRP6 105 1.020 24.107 68.888 43.663 -99.200 -91.000 TRP 122 1.040 21.491 54.490 55.808 -99.200 -91.000 TRP6 122 1.020 21.112 56.446 57.093 -99.200 -91.000 HIS 128 0.900 24.258 58.734 47.630 -99.200 -91.000 TRP 143 1.040 13.354 53.131 64.659 -99.200 -91.000 TRP6 143 1.020 15.122 51.747 63.788 -99.200 -91.000 TRP 158 1.040 13.022 30.141 49.986 -99.200 -91.000 TRP6 158 1.020 12.029 32.106 49.123 -99.200 -91.000 TRP 170 1.040 19.034 37.931 58.630 -99.200 -91.000 TRP6 170 1.020 19.319 38.770 56.406 -99.200 -91.000 PHE 172 1.000 13.683 39.678 66.669 -99.200 -91.000 PHE 192 1.000 18.506 50.013 54.912 -99.200 -91.000 TRP 193 1.040 14.025 47.539 56.381 -99.200 -91.000 TRP6 193 1.020 14.215 49.677 57.444 -99.200 -91.000 TRP 199 1.040 18.135 41.919 64.307 -99.200 -91.000 TRP6 199 1.020 16.627 40.935 62.743 -99.200 -91.000 HIS 207 0.900 11.338 43.354 76.134 -99.200 -91.000 TYR 216 0.840 8.287 41.468 63.817 -99.200 -91.000 HIS 226 0.900 19.071 37.791 41.317 -99.200 -91.000 HIS 229 0.900 14.908 40.771 35.974 -99.200 -91.000 PHE 237 1.000 9.591 37.773 46.458 -99.200 -91.000 TRP 238 1.040 4.572 38.900 46.357 -99.200 -91.000 TRP6 238 1.020 5.090 39.063 48.672 -99.200 -91.000 PHE 255 1.000 3.630 31.846 59.797 -99.200 -91.000 PHE 269 1.000 11.368 48.850 41.424 -99.200 -91.000 TYR 276 0.840 1.491 41.280 42.096 -99.200 -91.000 HIS 280 0.900 -2.831 40.066 41.559 -99.200 -91.000 TRP 281 1.040 -1.697 35.008 45.761 -99.200 -91.000 TRP6 281 1.020 -0.137 36.349 44.571 -99.200 -91.000 PHE 285 1.000 1.217 37.131 51.755 -99.200 -91.000 TYR 295 0.840 1.853 51.833 45.065 -99.200 -91.000 TRP 296 1.040 7.657 54.741 39.730 -99.200 -91.000 TRP6 296 1.020 9.162 53.398 38.478 -99.200 -91.000 TRP 297 1.040 7.903 48.252 37.640 -99.200 -91.000 TRP6 297 1.020 6.637 46.485 36.685 -99.200 -91.000 HIS 299 0.900 3.806 52.405 31.721 -99.200 -91.000 TYR 339 0.840 -6.332 58.312 50.626 -99.200 -91.000 HIS 343 0.900 -13.830 52.955 46.259 -99.200 -91.000 PHE 350 1.000 -4.916 52.329 60.051 -99.200 -91.000 TRP 351 1.040 -2.736 60.008 52.694 -99.200 -91.000 TRP6 351 1.020 -1.629 59.321 50.717 -99.200 -91.000 HIS 358 0.900 12.636 56.615 47.315 -99.200 -91.000 TRP 363 1.040 11.096 55.004 53.226 -99.200 -91.000 TRP6 363 1.020 12.689 54.182 51.661 -99.200 -91.000 TRP 374 1.040 0.060 42.958 63.468 -99.200 -91.000 TRP6 374 1.020 2.425 42.773 63.650 -99.200 -91.000 PHE 378 1.000 -1.303 45.373 71.415 -99.200 -91.000