============================================================================= 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 -5.875 29.372 69.177 -99.200 -91.000 TRP 11 1.040 -5.084 27.250 59.465 -99.200 -91.000 TRP6 11 1.020 -6.236 25.589 58.232 -99.200 -91.000 PHE 53 1.000 6.636 8.948 45.425 -99.200 -91.000 HIS 59 0.900 7.989 22.215 47.080 -99.200 -91.000 PHE 60 1.000 10.606 15.321 52.571 -99.200 -91.000 HIS 71 0.900 23.888 37.275 64.090 -99.200 -91.000 PHE 78 1.000 6.995 40.045 60.097 -99.200 -91.000 TYR 80 0.840 3.160 50.788 65.998 -99.200 -91.000 PHE 81 1.000 10.907 54.926 64.330 -99.200 -91.000 HIS 85 0.900 10.852 62.850 72.086 -99.200 -91.000 TYR 90 0.840 20.510 66.452 65.796 -99.200 -91.000 PHE 96 1.000 14.835 58.854 61.613 -99.200 -91.000 HIS 98 0.900 4.344 63.006 59.950 -99.200 -91.000 PHE 109 1.000 13.857 40.507 68.727 -99.200 -91.000 PHE 128 1.000 16.021 44.551 68.820 -99.200 -91.000 PHE 132 1.000 13.576 51.225 61.195 -99.200 -91.000 TYR 133 0.840 8.880 46.059 55.317 -99.200 -91.000 TRP 139 1.040 17.632 52.650 58.027 -99.200 -91.000 TRP6 139 1.020 16.847 53.677 60.002 -99.200 -91.000 PHE 149 1.000 31.315 41.482 65.942 -99.200 -91.000 PHE 150 1.000 32.803 38.999 70.400 -99.200 -91.000 PHE 157 1.000 31.753 38.565 60.796 -99.200 -91.000 PHE 160 1.000 34.267 36.662 66.622 -99.200 -91.000 HIS 162 0.900 36.239 30.099 58.824 -99.200 -91.000 HIS 171 0.900 30.428 19.571 62.085 -99.200 -91.000 TRP 179 1.040 38.815 31.332 75.626 -99.200 -91.000 TRP6 179 1.020 38.652 33.537 76.453 -99.200 -91.000 PHE 181 1.000 40.048 36.077 65.994 -99.200 -91.000 TRP 182 1.040 37.473 36.278 71.430 -99.200 -91.000 TRP6 182 1.020 35.823 35.165 72.700 -99.200 -91.000 HIS 190 0.900 34.345 48.185 75.493 -99.200 -91.000 PHE 194 1.000 29.993 45.942 76.764 -99.200 -91.000 PHE 196 1.000 33.086 34.479 78.169 -99.200 -91.000 HIS 205 0.900 14.986 36.382 70.941 -99.200 -91.000 HIS 207 0.900 11.993 40.447 79.798 -99.200 -91.000 TYR 211 0.840 23.158 48.808 72.889 -99.200 -91.000 HIS 214 0.900 29.067 48.849 62.180 -99.200 -91.000 PHE 216 1.000 24.788 52.920 60.972 -99.200 -91.000 TYR 227 0.840 31.013 61.414 61.134 -99.200 -91.000 PHE 230 1.000 20.538 55.261 63.686 -99.200 -91.000 HIS 231 0.900 22.989 54.048 72.061 -99.200 -91.000 TYR 232 0.840 17.661 48.892 68.071 -99.200 -91.000 TYR 256 0.840 12.958 30.947 77.834 -99.200 -91.000 PHE 262 1.000 2.987 32.241 67.878 -99.200 -91.000 TYR 270 0.840 0.120 43.656 70.815 -99.200 -91.000 TRP 273 1.040 13.519 46.661 72.442 -99.200 -91.000 TRP6 273 1.020 11.976 45.039 71.678 -99.200 -91.000 PHE 275 1.000 15.778 54.059 66.484 -99.200 -91.000 TYR 276 0.840 16.433 56.764 74.440 -99.200 -91.000 PHE 282 1.000 31.017 65.495 59.411 -99.200 -91.000 PHE 288 1.000 35.232 59.198 70.921 -99.200 -91.000 PHE 290 1.000 39.504 55.927 73.676 -99.200 -91.000 PHE 293 1.000 34.650 57.997 61.771 -99.200 -91.000 TRP 299 1.040 30.494 57.915 69.666 -99.200 -91.000 TRP6 299 1.020 28.974 58.994 68.222 -99.200 -91.000 HIS 301 0.900 25.137 56.020 77.777 -99.200 -91.000 TYR 304 0.840 30.278 62.483 72.125 -99.200 -91.000 TYR 321 0.840 11.041 30.574 61.764 -99.200 -91.000 PHE 322 1.000 11.575 28.337 53.555 -99.200 -91.000 PHE 330 1.000 16.294 41.863 59.034 -99.200 -91.000 PHE 352 1.000 31.271 41.658 48.822 -99.200 -91.000 TYR 354 0.840 25.123 41.890 56.828 -99.200 -91.000 HIS 358 0.900 20.797 39.153 52.694 -99.200 -91.000 HIS 360 0.900 25.477 30.542 48.863 -99.200 -91.000 TYR 366 0.840 18.638 39.887 48.407 -99.200 -91.000 HIS 368 0.900 12.201 40.226 41.762 -99.200 -91.000 TYR 375 0.840 4.821 46.702 52.811 -99.200 -91.000 TYR 382 0.840 17.004 52.763 33.210 -99.200 -91.000 TYR 400 0.840 18.138 52.550 25.757 -99.200 -91.000 TYR 401 0.840 19.405 57.229 33.599 -99.200 -91.000 PHE 405 1.000 12.950 55.722 22.353 -99.200 -91.000 HIS 417 0.900 28.352 65.366 54.045 -99.200 -91.000 TYR 421 0.840 37.216 60.502 53.641 -99.200 -91.000 PHE 428 1.000 46.678 54.064 55.935 -99.200 -91.000 PHE 442 1.000 31.295 45.954 81.288 -99.200 -91.000 TYR 443 0.840 37.151 44.023 86.794 -99.200 -91.000 HIS 462 0.900 34.709 28.839 76.157 -99.200 -91.000 PHE 469 1.000 49.725 27.888 73.189 -99.200 -91.000 PHE 478 1.000 40.237 38.321 80.012 -99.200 -91.000 HIS 482 0.900 41.622 46.755 88.405 -99.200 -91.000 TYR 485 0.840 38.428 41.367 83.358 -99.200 -91.000 HIS 488 0.900 37.851 36.397 91.226 -99.200 -91.000 TYR 496 0.840 36.925 26.596 86.930 -99.200 -91.000