============================================================================= 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. TYR 4 0.840 -72.596 60.683 56.492 -99.200 -91.000 HIS 13 0.900 -73.809 70.259 67.768 -99.200 -91.000 HIS 18 0.900 -83.263 74.019 67.879 -99.200 -91.000 PHE 27 1.000 -77.899 55.324 60.520 -99.200 -91.000 PHE 28 1.000 -85.361 57.905 58.704 -99.200 -91.000 PHE 37 1.000 -75.116 56.794 44.457 -99.200 -91.000 PHE 48 1.000 -75.718 60.676 38.840 -99.200 -91.000 PHE 64 1.000 -84.461 62.834 54.659 -99.200 -91.000 TYR 67 0.840 -91.344 64.893 48.794 -99.200 -91.000 PHE 80 1.000 -89.418 65.275 59.515 -99.200 -91.000 PHE 91 1.000 -78.154 76.764 50.569 -99.200 -91.000 TYR 95 0.840 -69.051 79.991 47.984 -99.200 -91.000 HIS 102 0.900 -82.620 79.547 38.447 -99.200 -91.000 TYR 126 0.840 -82.926 78.385 48.526 -99.200 -91.000 PHE 137 1.000 -94.558 82.974 45.712 -99.200 -91.000 PHE 146 1.000 -86.198 92.403 35.825 -99.200 -91.000 PHE 160 1.000 -92.974 85.051 25.743 -99.200 -91.000 TYR 169 0.840 -92.277 70.310 19.742 -99.200 -91.000 PHE 170 1.000 -93.908 65.604 28.067 -99.200 -91.000 TYR 177 0.840 -94.479 67.939 37.208 -99.200 -91.000 TYR 180 0.840 -87.218 75.834 37.904 -99.200 -91.000 HIS 181 0.900 -92.378 67.883 42.292 -99.200 -91.000 PHE 190 1.000 -105.646 77.488 34.466 -99.200 -91.000 PHE 209 1.000 -105.325 66.487 20.204 -99.200 -91.000 TRP 218 1.040 -98.646 61.702 28.518 -99.200 -91.000 TRP6 218 1.020 -98.775 62.812 26.444 -99.200 -91.000 TYR 230 0.840 -98.081 60.982 14.728 -99.200 -91.000 HIS 248 0.900 -89.213 77.990 30.870 -99.200 -91.000 TYR 249 0.840 -94.553 86.917 31.650 -99.200 -91.000 PHE 258 1.000 -90.840 92.043 40.067 -99.200 -91.000 TYR 266 0.840 -89.637 96.502 37.072 -99.200 -91.000 HIS 273 0.900 -90.666 82.726 14.617 -99.200 -91.000 TRP 289 1.040 -99.070 84.783 40.116 -99.200 -91.000 TRP6 289 1.020 -97.922 85.258 42.130 -99.200 -91.000 PHE 292 1.000 -100.069 83.580 34.982 -99.200 -91.000 PHE 293 1.000 -104.246 79.956 37.812 -99.200 -91.000 PHE 304 1.000 -107.585 72.063 21.711 -99.200 -91.000 PHE 305 1.000 -111.098 74.975 18.926 -99.200 -91.000 TYR 311 0.840 -102.962 65.968 12.568 -99.200 -91.000 TYR 314 0.840 -100.066 67.389 2.349 -99.200 -91.000 TYR 352 0.840 -80.781 78.365 -5.998 -99.200 -91.000 HIS 359 0.900 -90.102 73.177 -14.320 -99.200 -91.000 TYR 387 0.840 -85.120 64.261 -1.853 -99.200 -91.000 PHE 409 1.000 -65.429 86.343 -1.861 -99.200 -91.000 PHE 416 1.000 -76.581 76.347 -1.165 -99.200 -91.000 PHE 420 1.000 -85.712 68.782 4.675 -99.200 -91.000 PHE 427 1.000 -96.743 75.793 12.926 -99.200 -91.000 HIS 428 0.900 -95.489 81.411 9.863 -99.200 -91.000 HIS 430 0.900 -97.928 79.833 -1.139 -99.200 -91.000 PHE 450 1.000 -110.520 88.618 26.478 -99.200 -91.000 TYR 460 0.840 -92.354 96.684 18.415 -99.200 -91.000 PHE 463 1.000 -95.038 90.913 6.334 -99.200 -91.000 TRP 490 1.040 -86.535 87.976 14.595 -99.200 -91.000 TRP6 490 1.020 -87.628 86.670 16.237 -99.200 -91.000 PHE 496 1.000 -88.581 94.433 19.809 -99.200 -91.000 HIS 500 0.900 -79.961 94.242 29.191 -99.200 -91.000 PHE 504 1.000 -89.682 85.209 29.113 -99.200 -91.000 HIS 517 0.900 -75.810 88.050 20.224 -99.200 -91.000 TYR 541 0.840 -77.745 80.579 28.456 -99.200 -91.000 PHE 543 1.000 -75.733 82.576 33.928 -99.200 -91.000 TYR 1636 0.840 23.278 59.625 36.645 -99.200 -91.000 TRP 1646 1.040 25.015 62.204 40.976 -99.200 -91.000 TRP6 1646 1.020 26.130 60.894 42.593 -99.200 -91.000 HIS 1652 0.900 36.752 69.396 38.115 -99.200 -91.000 PHE 1653 1.000 36.633 63.333 41.337 -99.200 -91.000 TYR 1657 0.840 43.846 61.698 40.481 -99.200 -91.000 PHE 1659 1.000 38.454 58.962 40.676 -99.200 -91.000 HIS 1675 0.900 45.003 50.285 37.077 -99.200 -91.000 PHE 1676 1.000 43.645 57.467 38.476 -99.200 -91.000 TYR 1688 0.840 49.638 58.900 35.769 -99.200 -91.000 PHE 1693 1.000 55.470 65.349 42.232 -99.200 -91.000 PHE 1707 1.000 53.026 55.829 48.131 -99.200 -91.000 HIS 1713 0.900 60.353 59.348 34.266 -99.200 -91.000 TYR 1717 0.840 48.931 55.972 44.341 -99.200 -91.000 PHE 1719 1.000 43.841 56.651 43.791 -99.200 -91.000 PHE 1731 1.000 38.548 56.940 45.349 -99.200 -91.000 PHE 1744 1.000 19.343 72.093 48.985 -99.200 -91.000 PHE 1759 1.000 22.260 76.787 55.480 -99.200 -91.000 HIS 1762 0.900 29.070 63.199 62.336 -99.200 -91.000 TYR 1767 0.840 33.261 70.118 53.796 -99.200 -91.000 PHE 1787 1.000 40.387 62.983 45.145 -99.200 -91.000 TYR 1788 0.840 44.283 69.538 48.738 -99.200 -91.000 TYR 1807 0.840 47.657 57.431 65.174 -99.200 -91.000 PHE 1821 1.000 30.781 56.861 84.230 -99.200 -91.000 TYR 1828 0.840 42.054 62.802 86.320 -99.200 -91.000 TRP 1839 1.040 33.130 63.251 64.892 -99.200 -91.000 TRP6 1839 1.020 34.454 65.195 64.543 -99.200 -91.000 TYR 1846 0.840 28.957 60.911 75.254 -99.200 -91.000 TYR 1853 0.840 50.024 53.937 74.073 -99.200 -91.000 PHE 1871 1.000 31.231 60.831 91.313 -99.200 -91.000 HIS 1894 0.900 50.890 42.791 68.382 -99.200 -91.000 PHE 1896 1.000 53.078 48.072 64.542 -99.200 -91.000