============================================================================= 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 47.854 38.285 69.591 -99.200 -91.000 TRP 11 1.040 47.014 40.714 59.797 -99.200 -91.000 TRP6 11 1.020 48.138 42.495 58.706 -99.200 -91.000 PHE 53 1.000 35.161 59.641 46.665 -99.200 -91.000 HIS 59 0.900 34.063 46.215 47.732 -99.200 -91.000 PHE 60 1.000 31.266 52.869 53.515 -99.200 -91.000 HIS 71 0.900 18.254 30.193 63.812 -99.200 -91.000 PHE 78 1.000 35.165 27.914 59.743 -99.200 -91.000 TYR 80 0.840 38.851 16.959 65.192 -99.200 -91.000 PHE 81 1.000 31.205 12.773 63.278 -99.200 -91.000 HIS 85 0.900 31.375 4.639 70.598 -99.200 -91.000 TYR 90 0.840 21.802 1.133 63.949 -99.200 -91.000 PHE 96 1.000 27.307 8.930 60.309 -99.200 -91.000 HIS 98 0.900 37.822 4.825 58.232 -99.200 -91.000 PHE 109 1.000 28.165 27.015 68.316 -99.200 -91.000 PHE 128 1.000 26.144 22.852 68.095 -99.200 -91.000 PHE 132 1.000 28.711 16.580 60.236 -99.200 -91.000 TYR 133 0.840 33.332 22.209 54.551 -99.200 -91.000 TRP 139 1.040 24.679 15.317 57.077 -99.200 -91.000 TRP6 139 1.020 25.542 14.218 58.989 -99.200 -91.000 PHE 149 1.000 10.806 25.914 65.348 -99.200 -91.000 PHE 150 1.000 9.288 28.142 69.706 -99.200 -91.000 PHE 157 1.000 10.327 29.107 60.315 -99.200 -91.000 PHE 160 1.000 7.620 30.640 66.218 -99.200 -91.000 HIS 162 0.900 5.666 37.568 58.675 -99.200 -91.000 HIS 171 0.900 11.629 48.133 62.702 -99.200 -91.000 TRP 179 1.040 3.022 35.546 75.434 -99.200 -91.000 TRP6 179 1.020 3.269 33.289 76.121 -99.200 -91.000 PHE 181 1.000 1.889 31.223 65.411 -99.200 -91.000 TRP 182 1.040 4.481 30.811 70.940 -99.200 -91.000 TRP6 182 1.020 6.090 31.887 72.295 -99.200 -91.000 HIS 190 0.900 7.658 18.642 74.439 -99.200 -91.000 PHE 194 1.000 11.900 20.926 75.935 -99.200 -91.000 PHE 196 1.000 8.780 32.282 77.713 -99.200 -91.000 HIS 205 0.900 26.875 30.897 70.620 -99.200 -91.000 HIS 207 0.900 29.830 26.172 79.564 -99.200 -91.000 TYR 211 0.840 18.947 18.306 71.866 -99.200 -91.000 HIS 214 0.900 13.138 18.740 61.117 -99.200 -91.000 PHE 216 1.000 17.396 14.892 59.842 -99.200 -91.000 TYR 227 0.840 11.398 6.467 59.491 -99.200 -91.000 PHE 230 1.000 21.567 12.511 62.422 -99.200 -91.000 HIS 231 0.900 19.097 13.124 70.891 -99.200 -91.000 TYR 232 0.840 24.455 18.648 67.179 -99.200 -91.000 TYR 256 0.840 28.872 35.902 77.963 -99.200 -91.000 PHE 262 1.000 38.923 35.243 67.818 -99.200 -91.000 TYR 270 0.840 41.895 23.866 70.311 -99.200 -91.000 TRP 273 1.040 28.487 20.638 71.732 -99.200 -91.000 TRP6 273 1.020 30.072 22.261 71.070 -99.200 -91.000 PHE 275 1.000 26.361 13.586 65.364 -99.200 -91.000 TYR 276 0.840 25.675 10.521 73.203 -99.200 -91.000 PHE 282 1.000 11.449 2.402 57.575 -99.200 -91.000 PHE 288 1.000 6.918 7.898 69.433 -99.200 -91.000 PHE 290 1.000 2.638 11.151 72.261 -99.200 -91.000 PHE 293 1.000 7.672 9.519 60.318 -99.200 -91.000 TRP 299 1.040 11.590 9.331 68.177 -99.200 -91.000 TRP6 299 1.020 13.180 8.437 66.666 -99.200 -91.000 HIS 301 0.900 16.939 10.942 76.555 -99.200 -91.000 TYR 304 0.840 12.046 4.576 70.433 -99.200 -91.000 TYR 321 0.840 30.948 37.136 61.891 -99.200 -91.000 PHE 322 1.000 30.417 39.809 53.829 -99.200 -91.000 PHE 330 1.000 25.816 26.043 58.514 -99.200 -91.000 PHE 352 1.000 10.899 26.621 48.127 -99.200 -91.000 TYR 354 0.840 17.043 26.049 56.259 -99.200 -91.000 HIS 358 0.900 21.288 29.043 52.285 -99.200 -91.000 HIS 360 0.900 16.566 37.742 48.871 -99.200 -91.000 TYR 366 0.840 23.528 28.565 47.954 -99.200 -91.000 HIS 368 0.900 30.025 28.682 41.396 -99.200 -91.000 TYR 375 0.840 37.198 21.684 52.043 -99.200 -91.000 TYR 382 0.840 25.533 16.473 32.186 -99.200 -91.000 TYR 400 0.840 24.312 17.033 24.791 -99.200 -91.000 TYR 401 0.840 23.200 11.938 32.320 -99.200 -91.000 PHE 405 1.000 29.820 14.069 21.340 -99.200 -91.000 HIS 417 0.900 14.150 2.894 52.315 -99.200 -91.000 TYR 421 0.840 5.102 7.425 52.037 -99.200 -91.000 PHE 428 1.000 -4.375 13.646 54.675 -99.200 -91.000 PHE 442 1.000 10.708 20.669 80.359 -99.200 -91.000 TYR 443 0.840 4.722 22.478 85.586 -99.200 -91.000 HIS 462 0.900 7.006 38.079 76.085 -99.200 -91.000 PHE 469 1.000 -7.798 38.997 73.046 -99.200 -91.000 PHE 478 1.000 1.704 28.204 79.419 -99.200 -91.000 HIS 482 0.900 0.023 19.435 87.290 -99.200 -91.000 TYR 485 0.840 3.494 25.067 82.443 -99.200 -91.000 HIS 488 0.900 4.119 29.392 90.507 -99.200 -91.000 TYR 496 0.840 4.807 40.259 86.571 -99.200 -91.000