============================================================================= 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 11 0.900 -6.352 27.700 68.672 -99.200 -91.000 TRP 12 1.040 -5.239 25.840 58.851 -99.200 -91.000 TRP6 12 1.020 -6.446 24.218 57.624 -99.200 -91.000 PHE 54 1.000 6.624 7.688 44.445 -99.200 -91.000 HIS 60 0.900 7.872 21.083 46.371 -99.200 -91.000 PHE 61 1.000 10.478 14.178 51.640 -99.200 -91.000 HIS 72 0.900 23.432 35.907 63.693 -99.200 -91.000 PHE 79 1.000 6.428 38.560 59.625 -99.200 -91.000 TYR 81 0.840 2.837 49.144 65.667 -99.200 -91.000 PHE 82 1.000 10.582 53.420 63.991 -99.200 -91.000 HIS 86 0.900 10.525 61.160 71.916 -99.200 -91.000 TYR 91 0.840 20.171 64.906 65.757 -99.200 -91.000 PHE 97 1.000 14.610 57.417 61.185 -99.200 -91.000 HIS 99 0.900 4.181 61.385 59.782 -99.200 -91.000 PHE 110 1.000 13.761 38.840 68.261 -99.200 -91.000 PHE 129 1.000 15.704 42.923 68.387 -99.200 -91.000 PHE 133 1.000 13.225 49.717 60.809 -99.200 -91.000 TYR 134 0.840 8.464 44.569 54.821 -99.200 -91.000 TRP 140 1.040 17.347 51.199 57.577 -99.200 -91.000 TRP6 140 1.020 16.652 52.071 59.662 -99.200 -91.000 PHE 150 1.000 31.078 39.942 65.657 -99.200 -91.000 PHE 151 1.000 32.527 37.499 69.950 -99.200 -91.000 PHE 158 1.000 31.564 37.287 60.310 -99.200 -91.000 PHE 161 1.000 34.153 35.329 66.110 -99.200 -91.000 HIS 163 0.900 36.123 28.772 58.176 -99.200 -91.000 HIS 172 0.900 30.464 18.123 61.260 -99.200 -91.000 TRP 180 1.040 38.614 29.617 74.972 -99.200 -91.000 TRP6 180 1.020 38.217 31.783 75.825 -99.200 -91.000 PHE 182 1.000 39.817 34.788 65.513 -99.200 -91.000 TRP 183 1.040 37.267 34.788 70.767 -99.200 -91.000 TRP6 183 1.020 35.658 33.670 72.087 -99.200 -91.000 HIS 191 0.900 34.101 46.664 75.081 -99.200 -91.000 PHE 195 1.000 29.739 44.229 76.499 -99.200 -91.000 PHE 197 1.000 32.758 32.824 77.738 -99.200 -91.000 HIS 206 0.900 14.833 34.895 70.304 -99.200 -91.000 HIS 208 0.900 11.809 39.117 79.520 -99.200 -91.000 TYR 212 0.840 22.824 47.324 72.474 -99.200 -91.000 HIS 215 0.900 28.728 47.499 61.819 -99.200 -91.000 PHE 217 1.000 24.529 51.524 60.580 -99.200 -91.000 TYR 228 0.840 30.535 59.913 60.923 -99.200 -91.000 PHE 231 1.000 20.280 53.715 63.529 -99.200 -91.000 HIS 232 0.900 22.696 52.529 71.905 -99.200 -91.000 TYR 233 0.840 17.384 47.422 67.800 -99.200 -91.000 TYR 257 0.840 12.501 29.231 77.294 -99.200 -91.000 PHE 263 1.000 2.841 30.884 67.167 -99.200 -91.000 TYR 271 0.840 -0.071 42.054 70.259 -99.200 -91.000 TRP 274 1.040 13.360 45.179 72.134 -99.200 -91.000 TRP6 274 1.020 11.772 43.532 71.530 -99.200 -91.000 PHE 276 1.000 15.571 52.573 66.242 -99.200 -91.000 TYR 277 0.840 16.083 55.121 74.218 -99.200 -91.000 PHE 283 1.000 30.886 64.048 59.168 -99.200 -91.000 PHE 289 1.000 34.951 57.643 70.763 -99.200 -91.000 PHE 291 1.000 39.273 54.278 73.413 -99.200 -91.000 PHE 294 1.000 34.578 56.660 61.621 -99.200 -91.000 TRP 300 1.040 30.239 56.275 69.632 -99.200 -91.000 TRP6 300 1.020 28.769 57.343 68.124 -99.200 -91.000 HIS 302 0.900 24.687 54.363 77.593 -99.200 -91.000 TYR 305 0.840 30.070 60.957 72.089 -99.200 -91.000 TYR 322 0.840 10.885 29.126 61.046 -99.200 -91.000 PHE 323 1.000 11.256 27.008 52.960 -99.200 -91.000 PHE 331 1.000 16.059 40.462 58.493 -99.200 -91.000 PHE 353 1.000 30.902 40.444 48.226 -99.200 -91.000 TYR 355 0.840 24.828 40.581 56.435 -99.200 -91.000 HIS 359 0.900 20.579 37.822 52.062 -99.200 -91.000 HIS 361 0.900 25.294 29.346 48.292 -99.200 -91.000 TYR 367 0.840 18.449 38.618 47.834 -99.200 -91.000 HIS 369 0.900 11.772 38.935 41.235 -99.200 -91.000 TYR 376 0.840 4.590 45.344 52.159 -99.200 -91.000 TYR 383 0.840 16.682 51.657 32.963 -99.200 -91.000 TYR 401 0.840 17.779 51.610 25.519 -99.200 -91.000 TYR 402 0.840 18.893 56.182 33.268 -99.200 -91.000 PHE 406 1.000 12.413 54.861 22.108 -99.200 -91.000 HIS 418 0.900 27.686 64.029 53.861 -99.200 -91.000 TYR 422 0.840 36.512 59.148 53.522 -99.200 -91.000 PHE 429 1.000 46.015 52.673 55.573 -99.200 -91.000 PHE 443 1.000 30.917 44.233 81.024 -99.200 -91.000 TYR 444 0.840 36.761 42.395 86.311 -99.200 -91.000 HIS 463 0.900 34.540 27.185 75.526 -99.200 -91.000 PHE 470 1.000 49.320 26.253 72.703 -99.200 -91.000 PHE 479 1.000 40.057 36.778 79.453 -99.200 -91.000 HIS 483 0.900 41.349 44.832 88.056 -99.200 -91.000 TYR 486 0.840 38.124 39.580 82.826 -99.200 -91.000 HIS 489 0.900 37.500 34.760 90.437 -99.200 -91.000 TYR 497 0.840 36.840 24.757 86.343 -99.200 -91.000