============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 53 rings ring int. center anis. iso. PHE 3 1.000 48.855 22.004 -5.530 -99.200 -91.000 HIS 6 0.900 51.300 25.470 -9.609 -99.200 -91.000 PHE 7 1.000 57.648 26.610 -14.505 -99.200 -91.000 TYR 9 0.840 53.296 21.545 -5.012 -99.200 -91.000 PHE 12 1.000 56.840 23.913 -2.299 -99.200 -91.000 HIS 22 0.900 61.198 37.611 3.727 -99.200 -91.000 TYR 28 0.840 65.427 46.189 5.559 -99.200 -91.000 PHE 30 1.000 68.652 48.572 14.658 -99.200 -91.000 HIS 31 0.900 67.774 55.431 7.919 -99.200 -91.000 TYR 47 0.840 73.244 34.412 -9.434 -99.200 -91.000 PHE 49 1.000 68.462 32.589 -4.614 -99.200 -91.000 TRP 53 1.040 58.945 32.919 -0.562 -99.200 -91.000 TRP6 53 1.020 56.905 31.756 -0.303 -99.200 -91.000 PHE 64 1.000 55.350 43.735 14.048 -99.200 -91.000 TYR 73 0.840 57.688 50.317 -3.403 -99.200 -91.000 TYR 76 0.840 58.055 46.022 -5.043 -99.200 -91.000 TYR 79 0.840 57.574 47.404 -10.684 -99.200 -91.000 PHE 89 1.000 57.784 37.396 -8.062 -99.200 -91.000 HIS 100 0.900 35.023 39.711 2.045 -99.200 -91.000 PHE 115 1.000 52.379 38.291 -13.661 -99.200 -91.000 PHE 131 1.000 44.476 41.752 13.374 -99.200 -91.000 HIS 138 0.900 45.727 40.492 18.031 -99.200 -91.000 PHE 145 1.000 43.841 31.305 8.786 -99.200 -91.000 PHE 149 1.000 42.008 27.479 4.108 -99.200 -91.000 TYR 151 0.840 33.223 34.763 1.071 -99.200 -91.000 TYR 157 0.840 40.643 26.722 -5.831 -99.200 -91.000 PHE 160 1.000 27.153 31.667 -12.232 -99.200 -91.000 HIS 171 0.900 21.402 31.243 -3.660 -99.200 -91.000 PHE 186 1.000 52.455 26.243 0.069 -99.200 -91.000 PHE 190 1.000 51.341 25.815 16.131 -99.200 -91.000 TRP 196 1.040 41.497 24.431 10.778 -99.200 -91.000 TRP6 196 1.020 42.534 25.688 9.054 -99.200 -91.000 PHE 197 1.000 49.401 23.772 11.724 -99.200 -91.000 HIS 200 0.900 40.641 22.582 7.409 -99.200 -91.000 TRP 204 1.040 52.876 24.832 9.656 -99.200 -91.000 TRP6 204 1.020 54.026 23.581 11.315 -99.200 -91.000 TYR 205 0.840 56.169 27.434 13.804 -99.200 -91.000 TYR 206 0.840 56.056 32.144 13.349 -99.200 -91.000 HIS 212 0.900 65.805 24.861 19.680 -99.200 -91.000 TRP 220 1.040 51.787 19.766 9.021 -99.200 -91.000 TRP6 220 1.020 53.024 19.780 7.004 -99.200 -91.000 TYR 227 0.840 43.601 14.636 10.178 -99.200 -91.000 HIS 228 0.900 43.993 15.410 3.452 -99.200 -91.000 PHE 232 1.000 56.216 16.734 -0.395 -99.200 -91.000 PHE 235 1.000 58.349 23.430 8.173 -99.200 -91.000 HIS 239 0.900 65.525 37.576 9.336 -99.200 -91.000 TYR 257 0.840 71.766 29.332 12.393 -99.200 -91.000 TYR 271 0.840 67.329 24.746 8.674 -99.200 -91.000 HIS 278 0.900 61.377 27.941 -1.426 -99.200 -91.000 PHE 280 1.000 60.415 32.681 3.020 -99.200 -91.000 PHE 284 1.000 64.482 41.218 5.376 -99.200 -91.000 HIS 304 0.900 77.095 22.343 -3.312 -99.200 -91.000 PHE 305 1.000 71.359 22.882 -0.414 -99.200 -91.000