============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 84 rings ring int. center anis. iso. HIS 10 0.900 0.242 57.907 13.642 -99.200 -91.000 TRP 11 1.040 4.064 60.219 22.742 -99.200 -91.000 TRP6 11 1.020 5.137 62.282 23.191 -99.200 -91.000 PHE 53 1.000 27.893 61.782 32.655 -99.200 -91.000 HIS 59 0.900 16.816 54.246 34.855 -99.200 -91.000 PHE 60 1.000 23.146 53.753 28.122 -99.200 -91.000 HIS 71 0.900 8.974 29.655 24.871 -99.200 -91.000 PHE 78 1.000 -1.020 43.986 27.206 -99.200 -91.000 TYR 80 0.840 -13.017 40.868 23.974 -99.200 -91.000 PHE 81 1.000 -12.500 32.848 27.807 -99.200 -91.000 HIS 85 0.900 -20.340 27.404 22.455 -99.200 -91.000 TYR 90 0.840 -17.668 19.063 30.679 -99.200 -91.000 PHE 96 1.000 -13.346 28.302 31.922 -99.200 -91.000 HIS 98 0.900 -21.831 36.003 33.083 -99.200 -91.000 PHE 109 1.000 0.689 35.733 19.994 -99.200 -91.000 PHE 128 1.000 -1.813 32.155 21.377 -99.200 -91.000 PHE 132 1.000 -7.546 33.023 30.022 -99.200 -91.000 TYR 133 0.840 -4.300 40.856 33.684 -99.200 -91.000 TRP 139 1.040 -6.129 29.646 33.934 -99.200 -91.000 TRP6 139 1.020 -7.779 29.431 32.241 -99.200 -91.000 PHE 149 1.000 8.799 20.951 25.319 -99.200 -91.000 PHE 150 1.000 10.910 19.715 20.805 -99.200 -91.000 PHE 157 1.000 12.463 23.202 29.565 -99.200 -91.000 PHE 160 1.000 14.357 20.294 23.869 -99.200 -91.000 HIS 162 0.900 22.227 23.572 29.863 -99.200 -91.000 HIS 171 0.900 27.757 32.499 23.134 -99.200 -91.000 TRP 179 1.040 19.711 16.599 14.497 -99.200 -91.000 TRP6 179 1.020 17.562 15.627 14.299 -99.200 -91.000 PHE 181 1.000 17.895 15.827 25.264 -99.200 -91.000 TRP 182 1.040 15.507 16.634 19.706 -99.200 -91.000 TRP6 182 1.020 15.395 18.171 17.905 -99.200 -91.000 HIS 190 0.900 3.039 12.866 18.555 -99.200 -91.000 PHE 194 1.000 3.005 20.814 15.091 -99.200 -91.000 PHE 196 1.000 13.696 19.500 12.201 -99.200 -91.000 HIS 205 0.900 4.360 35.867 17.057 -99.200 -91.000 HIS 207 0.900 -2.395 34.195 9.185 -99.200 -91.000 TYR 211 0.840 -2.532 23.006 19.699 -99.200 -91.000 HIS 214 0.900 2.157 20.511 30.713 -99.200 -91.000 PHE 216 1.000 -3.130 22.702 32.313 -99.200 -91.000 TYR 227 0.840 -7.377 13.535 35.206 -99.200 -91.000 PHE 230 1.000 -7.606 24.505 29.930 -99.200 -91.000 HIS 231 0.900 -6.987 21.008 21.777 -99.200 -91.000 TYR 232 0.840 -4.513 28.918 23.449 -99.200 -91.000 TYR 256 0.840 6.651 38.326 8.618 -99.200 -91.000 PHE 262 1.000 2.375 48.916 17.242 -99.200 -91.000 TYR 270 0.840 -9.204 45.553 17.002 -99.200 -91.000 TRP 273 1.040 -5.414 32.256 18.116 -99.200 -91.000 TRP6 273 1.020 -4.729 34.521 18.185 -99.200 -91.000 PHE 275 1.000 -9.592 28.463 26.122 -99.200 -91.000 TYR 276 0.840 -12.928 24.839 19.347 -99.200 -91.000 PHE 282 1.000 -10.546 12.126 38.053 -99.200 -91.000 PHE 288 1.000 -5.085 8.286 25.883 -99.200 -91.000 PHE 290 1.000 -0.541 5.518 22.911 -99.200 -91.000 PHE 293 1.000 -2.903 11.720 34.181 -99.200 -91.000 TRP 299 1.040 -5.925 13.267 26.231 -99.200 -91.000 TRP6 299 1.020 -7.349 14.465 27.684 -99.200 -91.000 HIS 301 0.900 -8.623 14.644 15.415 -99.200 -91.000 TYR 304 0.840 -10.602 10.831 24.969 -99.200 -91.000 TYR 321 0.840 8.751 44.243 23.579 -99.200 -91.000 PHE 322 1.000 12.403 46.836 30.809 -99.200 -91.000 PHE 330 1.000 2.285 35.427 29.991 -99.200 -91.000 PHE 352 1.000 11.617 25.242 41.751 -99.200 -91.000 TYR 354 0.840 6.996 28.405 33.275 -99.200 -91.000 HIS 358 0.900 7.929 34.330 35.837 -99.200 -91.000 HIS 360 0.900 18.200 35.181 37.830 -99.200 -91.000 TYR 366 0.840 6.933 36.971 39.914 -99.200 -91.000 HIS 368 0.900 3.732 43.385 45.187 -99.200 -91.000 TYR 375 0.840 -6.438 44.554 35.642 -99.200 -91.000 TYR 382 0.840 -2.379 36.527 57.532 -99.200 -91.000 TYR 400 0.840 -0.293 37.390 64.734 -99.200 -91.000 TYR 401 0.840 -5.100 32.372 58.710 -99.200 -91.000 PHE 405 1.000 -5.192 41.438 68.045 -99.200 -91.000 HIS 417 0.900 -11.050 16.192 42.760 -99.200 -91.000 TYR 421 0.840 -2.539 11.182 42.806 -99.200 -91.000 PHE 428 1.000 7.258 4.636 40.242 -99.200 -91.000 PHE 442 1.000 2.835 15.060 12.220 -99.200 -91.000 TYR 443 0.840 6.502 9.645 7.464 -99.200 -91.000 HIS 462 0.900 19.764 21.097 12.752 -99.200 -91.000 PHE 469 1.000 28.383 9.548 17.497 -99.200 -91.000 PHE 478 1.000 13.823 11.062 12.463 -99.200 -91.000 HIS 482 0.900 5.916 3.961 7.029 -99.200 -91.000 TYR 485 0.840 9.739 10.560 9.936 -99.200 -91.000 HIS 488 0.900 12.162 11.336 1.177 -99.200 -91.000 TYR 496 0.840 21.615 17.795 2.504 -99.200 -91.000