============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 93 rings ring int. center anis. iso. HIS 25 0.900 25.080 31.039 66.277 -99.200 -91.000 TRP 40 1.040 13.956 32.857 82.191 -99.200 -91.000 TRP6 40 1.020 12.264 31.746 80.955 -99.200 -91.000 PHE 43 1.000 14.747 38.874 90.963 -99.200 -91.000 HIS 46 0.900 7.909 31.274 83.834 -99.200 -91.000 TRP 53 1.040 -1.390 35.414 83.577 -99.200 -91.000 TRP6 53 1.020 0.396 35.286 85.138 -99.200 -91.000 PHE 59 1.000 14.455 35.897 78.217 -99.200 -91.000 HIS 65 0.900 24.038 35.520 68.836 -99.200 -91.000 TYR 71 0.840 14.751 26.881 70.787 -99.200 -91.000 HIS 75 0.900 13.073 19.764 78.558 -99.200 -91.000 TYR 79 0.840 7.026 28.207 79.340 -99.200 -91.000 PHE 89 1.000 19.805 24.463 68.034 -99.200 -91.000 HIS 93 0.900 8.327 20.933 58.071 -99.200 -91.000 HIS 99 0.900 19.443 32.805 64.444 -99.200 -91.000 TYR 104 0.840 5.010 23.779 65.474 -99.200 -91.000 PHE 136 1.000 -8.280 47.971 79.109 -99.200 -91.000 HIS 141 0.900 -11.010 46.318 91.239 -99.200 -91.000 HIS 146 0.900 2.524 42.663 81.585 -99.200 -91.000 TYR 147 0.840 9.253 44.638 86.906 -99.200 -91.000 TYR 149 0.840 12.429 40.755 84.136 -99.200 -91.000 PHE 151 1.000 19.008 37.094 79.615 -99.200 -91.000 HIS 163 0.900 20.891 56.999 69.095 -99.200 -91.000 PHE 180 1.000 18.804 40.709 83.272 -99.200 -91.000 TYR 181 0.840 26.870 45.108 76.745 -99.200 -91.000 HIS 191 0.900 40.219 39.216 72.591 -99.200 -91.000 TRP 195 1.040 34.755 44.912 66.209 -99.200 -91.000 TRP6 195 1.020 36.645 43.495 66.011 -99.200 -91.000 PHE 196 1.000 30.374 48.048 71.196 -99.200 -91.000 PHE 204 1.000 21.947 51.374 76.501 -99.200 -91.000 TYR 207 0.840 20.795 56.023 74.263 -99.200 -91.000 TRP 209 1.040 17.778 53.262 78.813 -99.200 -91.000 TRP6 209 1.020 17.387 50.935 78.544 -99.200 -91.000 HIS 210 0.900 19.672 52.820 88.478 -99.200 -91.000 HIS 218 0.900 30.126 33.705 83.882 -99.200 -91.000 PHE 248 1.000 31.680 29.933 83.928 -99.200 -91.000 HIS 257 0.900 37.928 33.812 66.843 -99.200 -91.000 HIS 260 0.900 28.901 34.225 67.379 -99.200 -91.000 TRP 278 1.040 25.699 18.233 83.038 -99.200 -91.000 TRP6 278 1.020 23.914 19.115 84.329 -99.200 -91.000 TYR 280 0.840 23.006 14.383 86.275 -99.200 -91.000 PHE 283 1.000 20.354 15.994 73.344 -99.200 -91.000 TYR 290 0.840 13.599 17.517 83.717 -99.200 -91.000 TRP 293 1.040 16.730 24.511 86.018 -99.200 -91.000 TRP6 293 1.020 16.621 26.756 85.306 -99.200 -91.000 TRP 306 1.040 -3.917 39.070 86.196 -99.200 -91.000 TRP6 306 1.020 -5.336 38.515 84.370 -99.200 -91.000 PHE 310 1.000 -10.263 40.185 83.384 -99.200 -91.000 TYR 313 0.840 -10.685 45.847 85.421 -99.200 -91.000 TYR 317 0.840 -13.788 49.867 87.676 -99.200 -91.000 PHE 324 1.000 -6.735 43.076 80.139 -99.200 -91.000 PHE 336 1.000 -13.654 48.392 61.958 -99.200 -91.000 PHE 343 1.000 -15.032 56.555 56.383 -99.200 -91.000 PHE 367 1.000 -11.713 52.235 59.620 -99.200 -91.000 PHE 374 1.000 -6.905 52.746 64.783 -99.200 -91.000 TRP 389 1.040 -7.824 59.374 66.126 -99.200 -91.000 TRP6 389 1.020 -9.909 59.149 67.250 -99.200 -91.000 TYR 403 0.840 0.407 60.231 67.096 -99.200 -91.000 HIS 405 0.900 4.050 63.521 69.051 -99.200 -91.000 TYR 406 0.840 6.490 54.865 67.058 -99.200 -91.000 PHE 411 1.000 15.857 48.251 61.663 -99.200 -91.000 HIS 423 0.900 1.633 43.605 76.318 -99.200 -91.000 PHE 426 1.000 -2.026 48.914 73.738 -99.200 -91.000 TYR 429 0.840 -2.363 54.978 63.429 -99.200 -91.000 PHE 433 1.000 7.694 62.598 53.964 -99.200 -91.000 PHE 436 1.000 13.223 59.261 53.898 -99.200 -91.000 TYR 439 0.840 16.991 56.049 56.600 -99.200 -91.000 TYR 458 0.840 5.433 52.219 55.091 -99.200 -91.000 HIS 460 0.900 4.354 63.200 51.586 -99.200 -91.000 HIS 472 0.900 13.095 63.572 50.797 -99.200 -91.000 TRP 490 1.040 -4.447 46.513 50.481 -99.200 -91.000 TRP6 490 1.020 -6.467 46.055 49.323 -99.200 -91.000 TRP 502 1.040 -6.303 53.614 56.987 -99.200 -91.000 TRP6 502 1.020 -5.473 52.956 59.110 -99.200 -91.000 TYR 504 0.840 -6.826 42.916 52.834 -99.200 -91.000 TYR 540 0.840 -11.951 47.676 41.400 -99.200 -91.000 PHE 553 1.000 -5.213 51.797 28.571 -99.200 -91.000 TYR 567 0.840 -12.799 52.745 29.100 -99.200 -91.000 PHE 588 1.000 -5.990 39.851 39.953 -99.200 -91.000 TYR 595 0.840 -12.176 38.775 40.947 -99.200 -91.000 TYR 617 0.840 4.965 44.006 40.713 -99.200 -91.000 TRP 618 1.040 3.502 47.476 37.204 -99.200 -91.000 TRP6 618 1.020 1.408 46.716 38.000 -99.200 -91.000 TYR 619 0.840 8.833 43.247 31.490 -99.200 -91.000 TYR 621 0.840 -0.233 41.224 38.350 -99.200 -91.000 PHE 634 1.000 18.174 56.116 41.475 -99.200 -91.000 PHE 644 1.000 2.585 62.507 38.491 -99.200 -91.000 PHE 647 1.000 10.968 61.202 35.407 -99.200 -91.000 PHE 649 1.000 4.306 57.853 34.914 -99.200 -91.000 HIS 663 0.900 1.513 49.742 13.171 -99.200 -91.000 HIS 664 0.900 5.213 44.013 18.212 -99.200 -91.000 HIS 665 0.900 -0.390 42.504 20.957 -99.200 -91.000 HIS 666 0.900 -4.170 45.979 15.454 -99.200 -91.000