============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 60 rings ring int. center anis. iso. HIS 18 0.900 15.833 5.805 67.247 -99.200 -91.000 HIS 29 0.900 10.574 24.078 70.162 -99.200 -91.000 PHE 36 1.000 27.460 19.840 61.433 -99.200 -91.000 PHE 43 1.000 18.767 10.667 58.694 -99.200 -91.000 PHE 48 1.000 10.479 8.613 64.568 -99.200 -91.000 TYR 57 0.840 9.643 26.352 66.485 -99.200 -91.000 PHE 61 1.000 21.266 25.627 61.312 -99.200 -91.000 TYR 64 0.840 26.282 17.942 56.606 -99.200 -91.000 PHE 73 1.000 9.180 13.999 61.101 -99.200 -91.000 PHE 85 1.000 13.988 29.875 64.856 -99.200 -91.000 PHE 86 1.000 11.261 37.599 63.926 -99.200 -91.000 TYR 88 0.840 10.305 32.579 58.758 -99.200 -91.000 PHE 93 1.000 19.340 28.679 56.736 -99.200 -91.000 HIS 97 0.900 24.272 14.969 52.337 -99.200 -91.000 TYR 104 0.840 2.993 10.579 51.901 -99.200 -91.000 TYR 124 0.840 9.600 15.724 42.948 -99.200 -91.000 TRP 130 1.040 4.689 26.054 49.721 -99.200 -91.000 TRP6 130 1.020 4.924 24.627 51.579 -99.200 -91.000 HIS 141 0.900 13.518 34.685 52.281 -99.200 -91.000 PHE 174 1.000 -5.760 26.382 35.312 -99.200 -91.000 TRP 179 1.040 3.088 17.173 49.223 -99.200 -91.000 TRP6 179 1.020 4.124 18.828 50.565 -99.200 -91.000 HIS 181 0.900 9.382 8.599 43.234 -99.200 -91.000 HIS 183 0.900 3.805 9.464 48.370 -99.200 -91.000 HIS 195 0.900 -14.157 22.900 57.425 -99.200 -91.000 HIS 205 0.900 -18.487 17.795 61.852 -99.200 -91.000 PHE 227 1.000 -10.010 24.503 71.929 -99.200 -91.000 TYR 228 0.840 -8.747 14.023 70.950 -99.200 -91.000 TYR 241 0.840 -14.191 16.915 79.868 -99.200 -91.000 TYR 242 0.840 -11.642 23.583 83.826 -99.200 -91.000 HIS 243 0.900 -11.895 25.886 76.075 -99.200 -91.000 PHE 244 1.000 -2.474 21.445 79.052 -99.200 -91.000 TRP 247 1.040 -3.320 20.130 71.660 -99.200 -91.000 TRP6 247 1.020 -3.950 17.874 71.301 -99.200 -91.000 PHE 252 1.000 -10.348 21.500 89.919 -99.200 -91.000 PHE 254 1.000 -3.798 17.259 81.739 -99.200 -91.000 HIS 259 0.900 -1.342 24.891 91.495 -99.200 -91.000 HIS 260 0.900 -2.035 20.298 94.076 -99.200 -91.000 HIS 270 0.900 5.434 27.916 83.075 -99.200 -91.000 TYR 272 0.840 0.444 24.292 83.207 -99.200 -91.000 HIS 275 0.900 -8.488 34.560 83.405 -99.200 -91.000 TYR 287 0.840 -7.968 38.343 86.168 -99.200 -91.000 HIS 308 0.900 15.814 33.635 94.073 -99.200 -91.000 TYR 362 0.840 23.033 42.663 103.068 -99.200 -91.000 TYR 369 0.840 24.017 65.353 99.997 -99.200 -91.000 PHE 376 1.000 12.820 54.748 100.220 -99.200 -91.000 PHE 377 1.000 12.844 50.263 101.235 -99.200 -91.000 TYR 393 0.840 26.779 44.956 111.858 -99.200 -91.000 PHE 395 1.000 17.993 49.619 108.655 -99.200 -91.000 TYR 396 0.840 26.742 48.614 107.156 -99.200 -91.000 TRP 407 1.040 9.844 52.365 107.350 -99.200 -91.000 TRP6 407 1.020 11.992 51.358 107.371 -99.200 -91.000 TRP 409 1.040 10.717 53.783 114.298 -99.200 -91.000 TRP6 409 1.020 10.645 51.876 112.905 -99.200 -91.000 HIS 412 0.900 6.404 50.709 108.250 -99.200 -91.000 PHE 422 1.000 27.828 49.956 110.664 -99.200 -91.000 PHE 423 1.000 20.456 52.707 112.617 -99.200 -91.000 HIS 424 0.900 29.286 52.988 113.634 -99.200 -91.000 TYR 425 0.840 31.277 58.561 110.631 -99.200 -91.000 HIS 435 0.900 18.981 54.079 121.546 -99.200 -91.000