============================================================================= 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 41.292 94.933 27.748 -99.200 -91.000 TRP 17 1.040 39.078 108.256 33.043 -99.200 -91.000 TRP6 17 1.020 36.868 109.133 33.172 -99.200 -91.000 TRP 37 1.040 37.426 101.269 36.657 -99.200 -91.000 TRP6 37 1.020 38.403 99.118 36.497 -99.200 -91.000 PHE 38 1.000 28.966 99.672 36.972 -99.200 -91.000 PHE 45 1.000 32.204 91.481 43.133 -99.200 -91.000 HIS 56 0.900 40.422 65.755 49.989 -99.200 -91.000 TYR 63 0.840 54.733 77.416 45.651 -99.200 -91.000 PHE 66 1.000 62.306 63.800 48.480 -99.200 -91.000 TYR 75 0.840 63.942 48.295 46.669 -99.200 -91.000 PHE 81 1.000 62.001 58.921 45.072 -99.200 -91.000 PHE 91 1.000 50.931 74.375 45.999 -99.200 -91.000 PHE 92 1.000 54.371 68.165 50.333 -99.200 -91.000 PHE 94 1.000 49.926 69.816 54.284 -99.200 -91.000 PHE 113 1.000 51.032 64.958 54.012 -99.200 -91.000 TYR 117 0.840 57.034 65.241 46.013 -99.200 -91.000 TYR 118 0.840 56.459 72.480 40.998 -99.200 -91.000 TRP 124 1.040 55.384 61.176 41.946 -99.200 -91.000 TRP6 124 1.020 56.735 60.808 43.862 -99.200 -91.000 PHE 134 1.000 38.677 57.668 50.959 -99.200 -91.000 PHE 135 1.000 35.978 56.971 55.384 -99.200 -91.000 PHE 142 1.000 35.686 60.160 46.109 -99.200 -91.000 PHE 145 1.000 33.135 58.354 52.110 -99.200 -91.000 HIS 147 0.900 26.018 62.078 45.455 -99.200 -91.000 HIS 160 0.900 25.091 62.782 62.550 -99.200 -91.000 TRP 164 1.040 26.993 56.547 61.615 -99.200 -91.000 TRP6 164 1.020 28.995 55.343 62.015 -99.200 -91.000 PHE 166 1.000 29.082 54.289 51.033 -99.200 -91.000 TRP 167 1.040 31.397 55.142 56.576 -99.200 -91.000 TRP6 167 1.020 31.721 56.834 58.196 -99.200 -91.000 TYR 175 0.840 43.224 49.778 59.170 -99.200 -91.000 TRP 179 1.040 43.756 57.110 60.185 -99.200 -91.000 TRP6 179 1.020 45.875 56.101 60.549 -99.200 -91.000 PHE 190 1.000 45.786 71.708 57.023 -99.200 -91.000 HIS 192 0.900 51.741 69.945 65.418 -99.200 -91.000 PHE 196 1.000 49.902 57.232 56.638 -99.200 -91.000 HIS 199 0.900 44.924 54.526 45.947 -99.200 -91.000 PHE 201 1.000 50.527 55.493 44.067 -99.200 -91.000 PHE 211 1.000 62.038 45.886 42.710 -99.200 -91.000 TRP 212 1.040 53.244 44.716 43.321 -99.200 -91.000 TRP6 212 1.020 52.311 45.845 41.456 -99.200 -91.000 PHE 215 1.000 55.474 56.369 46.922 -99.200 -91.000 HIS 216 0.900 53.977 53.803 55.251 -99.200 -91.000 PHE 217 1.000 55.529 61.770 51.699 -99.200 -91.000 HIS 218 0.900 56.272 57.469 59.855 -99.200 -91.000 HIS 225 0.900 44.829 63.734 70.710 -99.200 -91.000 HIS 237 0.900 35.261 83.036 69.860 -99.200 -91.000 PHE 247 1.000 50.974 83.768 55.418 -99.200 -91.000 TYR 255 0.840 61.305 77.871 56.779 -99.200 -91.000 TRP 258 1.040 54.784 65.728 57.150 -99.200 -91.000 TRP6 258 1.020 54.595 68.064 56.848 -99.200 -91.000 TYR 273 0.840 50.951 40.777 52.780 -99.200 -91.000 PHE 275 1.000 46.194 41.161 56.461 -99.200 -91.000 HIS 276 0.900 43.050 42.785 46.792 -99.200 -91.000 PHE 278 1.000 48.194 44.650 43.721 -99.200 -91.000 TRP 284 1.040 51.203 46.133 51.025 -99.200 -91.000 TRP6 284 1.020 53.061 46.915 49.806 -99.200 -91.000 TYR 285 0.840 48.752 43.596 59.787 -99.200 -91.000 TYR 289 0.840 55.930 42.926 52.325 -99.200 -91.000 TYR 306 0.840 43.766 79.899 49.459 -99.200 -91.000 PHE 307 1.000 40.922 82.021 41.898 -99.200 -91.000 PHE 315 1.000 48.306 69.182 44.462 -99.200 -91.000 TYR 326 0.840 49.652 55.239 36.329 -99.200 -91.000 PHE 337 1.000 37.000 59.803 33.789 -99.200 -91.000 TYR 339 0.840 42.186 62.835 42.029 -99.200 -91.000 HIS 343 0.900 43.227 68.031 37.875 -99.200 -91.000 TYR 345 0.840 32.705 71.708 35.851 -99.200 -91.000 TYR 351 0.840 44.658 70.716 34.470 -99.200 -91.000 PHE 363 1.000 55.785 73.283 28.692 -99.200 -91.000 HIS 364 0.900 59.326 71.093 23.411 -99.200 -91.000 TYR 371 0.840 36.538 77.791 26.708 -99.200 -91.000 TYR 376 0.840 53.610 74.794 24.648 -99.200 -91.000 TYR 377 0.840 50.512 75.179 20.849 -99.200 -91.000 TYR 383 0.840 51.462 65.797 11.041 -99.200 -91.000 TYR 391 0.840 54.992 67.217 19.025 -99.200 -91.000 PHE 402 1.000 50.528 43.606 36.797 -99.200 -91.000 HIS 406 0.900 54.371 37.813 37.323 -99.200 -91.000 PHE 411 1.000 44.797 34.901 34.680 -99.200 -91.000 TRP 414 1.040 31.483 38.446 34.606 -99.200 -91.000 TRP6 414 1.020 31.235 36.970 36.433 -99.200 -91.000 TRP 416 1.040 36.288 39.474 37.316 -99.200 -91.000 TRP6 416 1.020 36.347 37.095 37.465 -99.200 -91.000 TYR 418 0.840 37.984 44.647 45.982 -99.200 -91.000 TYR 425 0.840 33.992 42.683 54.107 -99.200 -91.000 TYR 426 0.840 33.860 42.410 59.828 -99.200 -91.000 TYR 432 0.840 44.167 52.410 64.007 -99.200 -91.000 TYR 433 0.840 38.989 48.793 70.040 -99.200 -91.000 HIS 445 0.900 35.338 52.277 73.487 -99.200 -91.000 HIS 454 0.900 23.564 63.388 66.175 -99.200 -91.000 HIS 457 0.900 15.664 54.803 59.068 -99.200 -91.000 HIS 467 0.900 29.272 45.603 59.550 -99.200 -91.000 PHE 468 1.000 31.713 50.336 65.237 -99.200 -91.000 TYR 475 0.840 35.791 49.695 67.100 -99.200 -91.000 HIS 486 0.900 27.143 61.060 73.548 -99.200 -91.000