============================================================================= 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 -76.358 46.412 66.661 -99.200 -91.000 HIS 13 0.900 -86.104 57.473 68.365 -99.200 -91.000 HIS 18 0.900 -89.654 57.308 77.880 -99.200 -91.000 PHE 27 1.000 -70.952 50.434 71.930 -99.200 -91.000 PHE 28 1.000 -73.343 48.378 79.404 -99.200 -91.000 PHE 37 1.000 -72.189 34.395 68.809 -99.200 -91.000 PHE 48 1.000 -75.945 28.692 69.365 -99.200 -91.000 PHE 64 1.000 -78.191 44.257 78.531 -99.200 -91.000 TYR 67 0.840 -79.996 38.215 85.316 -99.200 -91.000 PHE 80 1.000 -80.625 48.956 83.658 -99.200 -91.000 PHE 91 1.000 -92.193 40.061 72.438 -99.200 -91.000 TYR 95 0.840 -95.584 37.619 63.341 -99.200 -91.000 HIS 102 0.900 -94.651 27.789 76.678 -99.200 -91.000 TYR 126 0.840 -93.663 37.867 77.183 -99.200 -91.000 PHE 137 1.000 -97.939 34.705 88.858 -99.200 -91.000 PHE 146 1.000 -107.365 24.831 80.472 -99.200 -91.000 PHE 160 1.000 -99.681 14.732 86.846 -99.200 -91.000 TYR 169 0.840 -84.838 9.031 85.675 -99.200 -91.000 PHE 170 1.000 -80.273 17.417 87.399 -99.200 -91.000 TYR 177 0.840 -82.741 26.491 88.234 -99.200 -91.000 TYR 180 0.840 -90.818 27.214 81.170 -99.200 -91.000 HIS 181 0.900 -82.835 31.609 86.257 -99.200 -91.000 PHE 190 1.000 -91.976 23.293 99.545 -99.200 -91.000 PHE 209 1.000 -80.739 9.267 98.622 -99.200 -91.000 TRP 218 1.040 -76.249 17.822 92.054 -99.200 -91.000 TRP6 218 1.020 -77.324 15.727 92.157 -99.200 -91.000 TYR 230 0.840 -75.297 4.073 91.149 -99.200 -91.000 HIS 248 0.900 -92.798 20.087 83.040 -99.200 -91.000 TYR 249 0.840 -101.614 20.568 88.601 -99.200 -91.000 PHE 258 1.000 -106.987 28.975 85.199 -99.200 -91.000 TYR 266 0.840 -111.398 25.919 84.029 -99.200 -91.000 HIS 273 0.900 -97.198 3.715 84.217 -99.200 -91.000 TRP 289 1.040 -99.530 28.968 93.266 -99.200 -91.000 TRP6 289 1.020 -100.075 30.999 92.180 -99.200 -91.000 PHE 292 1.000 -98.211 23.831 94.125 -99.200 -91.000 PHE 293 1.000 -94.546 26.630 98.280 -99.200 -91.000 PHE 304 1.000 -86.284 10.624 101.062 -99.200 -91.000 PHE 305 1.000 -89.062 7.692 104.574 -99.200 -91.000 TYR 311 0.840 -80.123 1.702 96.093 -99.200 -91.000 TYR 314 0.840 -81.434 -8.465 92.968 -99.200 -91.000 TYR 352 0.840 -92.674 -16.561 73.755 -99.200 -91.000 HIS 359 0.900 -87.124 -25.002 82.745 -99.200 -91.000 TYR 387 0.840 -78.560 -12.243 77.866 -99.200 -91.000 PHE 409 1.000 -101.079 -12.234 58.689 -99.200 -91.000 PHE 416 1.000 -90.841 -11.616 69.627 -99.200 -91.000 PHE 420 1.000 -83.178 -5.841 78.711 -99.200 -91.000 PHE 427 1.000 -90.096 2.014 90.087 -99.200 -91.000 HIS 428 0.900 -95.682 -1.122 88.883 -99.200 -91.000 HIS 430 0.900 -93.868 -11.871 90.958 -99.200 -91.000 PHE 450 1.000 -102.854 14.992 104.466 -99.200 -91.000 TYR 460 0.840 -111.167 7.201 86.304 -99.200 -91.000 PHE 463 1.000 -105.112 -4.827 88.564 -99.200 -91.000 TRP 490 1.040 -102.528 3.690 80.197 -99.200 -91.000 TRP6 490 1.020 -101.237 5.330 81.311 -99.200 -91.000 PHE 496 1.000 -109.039 8.726 82.533 -99.200 -91.000 HIS 500 0.900 -109.228 18.316 74.112 -99.200 -91.000 PHE 504 1.000 -99.969 18.181 83.626 -99.200 -91.000 HIS 517 0.900 -102.964 9.545 69.618 -99.200 -91.000 TYR 541 0.840 -95.611 17.892 71.587 -99.200 -91.000 PHE 543 1.000 -97.745 23.366 69.752 -99.200 -91.000 TYR 1636 0.840 -77.103 28.818 -29.651 -99.200 -91.000 TRP 1646 1.040 -79.779 33.121 -31.212 -99.200 -91.000 TRP6 1646 1.020 -78.530 34.791 -32.319 -99.200 -91.000 HIS 1652 0.900 -87.211 30.419 -42.843 -99.200 -91.000 PHE 1653 1.000 -81.203 33.754 -42.793 -99.200 -91.000 TYR 1657 0.840 -79.700 33.101 -50.065 -99.200 -91.000 PHE 1659 1.000 -76.848 33.220 -44.747 -99.200 -91.000 HIS 1675 0.900 -68.269 29.938 -51.573 -99.200 -91.000 PHE 1676 1.000 -75.457 31.173 -50.004 -99.200 -91.000 TYR 1688 0.840 -76.973 28.572 -56.037 -99.200 -91.000 PHE 1693 1.000 -83.657 35.054 -61.576 -99.200 -91.000 PHE 1707 1.000 -74.199 41.055 -59.194 -99.200 -91.000 HIS 1713 0.900 -77.620 27.306 -66.764 -99.200 -91.000 TYR 1717 0.840 -74.179 37.187 -55.189 -99.200 -91.000 PHE 1719 1.000 -74.738 36.496 -50.108 -99.200 -91.000 PHE 1731 1.000 -74.939 37.934 -44.783 -99.200 -91.000 PHE 1744 1.000 -89.707 40.818 -25.138 -99.200 -91.000 PHE 1759 1.000 -94.605 47.292 -27.819 -99.200 -91.000 HIS 1762 0.900 -81.297 54.571 -34.756 -99.200 -91.000 TYR 1767 0.840 -88.139 45.993 -39.003 -99.200 -91.000 PHE 1787 1.000 -81.001 37.669 -46.479 -99.200 -91.000 TYR 1788 0.840 -87.714 41.203 -50.162 -99.200 -91.000 TYR 1807 0.840 -76.001 57.949 -53.395 -99.200 -91.000 PHE 1821 1.000 -75.408 76.617 -36.091 -99.200 -91.000 TYR 1828 0.840 -81.639 78.850 -47.173 -99.200 -91.000 TRP 1839 1.040 -81.483 57.222 -38.752 -99.200 -91.000 TRP6 1839 1.020 -83.447 56.864 -40.042 -99.200 -91.000 TYR 1846 0.840 -79.251 67.516 -34.390 -99.200 -91.000 TYR 1853 0.840 -72.739 66.962 -55.628 -99.200 -91.000 PHE 1871 1.000 -79.520 83.632 -36.283 -99.200 -91.000 HIS 1894 0.900 -61.491 61.522 -56.855 -99.200 -91.000 PHE 1896 1.000 -66.754 57.621 -59.033 -99.200 -91.000