============================================================================= 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 6 0.900 30.479 55.096 3.736 -99.200 -91.000 PHE 11 1.000 28.119 51.275 2.766 -99.200 -91.000 TRP 14 1.040 38.199 45.047 4.087 -99.200 -91.000 TRP6 14 1.020 36.390 44.671 5.540 -99.200 -91.000 TRP 15 1.040 41.308 48.030 -3.494 -99.200 -91.000 TRP6 15 1.020 39.537 46.891 -4.556 -99.200 -91.000 HIS 16 0.900 43.721 43.759 1.793 -99.200 -91.000 HIS 36 0.900 39.513 33.638 -11.961 -99.200 -91.000 TYR 38 0.840 32.455 35.761 -9.745 -99.200 -91.000 PHE 50 1.000 25.601 49.828 -6.285 -99.200 -91.000 HIS 51 0.900 30.723 54.319 -1.591 -99.200 -91.000 PHE 54 1.000 41.382 42.445 -2.338 -99.200 -91.000 TYR 56 0.840 40.099 39.471 1.266 -99.200 -91.000 TYR 68 0.840 58.508 15.633 2.987 -99.200 -91.000 TRP 99 1.040 36.631 35.686 1.832 -99.200 -91.000 TRP6 99 1.020 38.610 34.582 1.170 -99.200 -91.000 PHE 102 1.000 28.437 43.992 2.894 -99.200 -91.000 TYR 104 0.840 24.231 44.156 6.792 -99.200 -91.000 HIS 106 0.900 21.394 52.278 9.340 -99.200 -91.000 TYR 135 0.840 19.744 37.423 0.532 -99.200 -91.000 PHE 158 1.000 24.474 36.912 0.344 -99.200 -91.000 PHE 162 1.000 26.664 35.030 -10.726 -99.200 -91.000 TYR 167 0.840 33.110 20.106 -13.051 -99.200 -91.000 PHE 169 1.000 33.226 18.901 -8.315 -99.200 -91.000 TYR 176 0.840 35.284 14.541 -7.383 -99.200 -91.000 PHE 195 1.000 32.102 34.875 4.570 -99.200 -91.000 PHE 199 1.000 29.511 48.575 11.521 -99.200 -91.000 HIS 207 0.900 37.484 49.721 26.595 -99.200 -91.000 TRP 226 1.040 54.920 36.468 18.726 -99.200 -91.000 TRP6 226 1.020 56.150 35.578 16.914 -99.200 -91.000 TYR 233 0.840 45.028 47.200 16.006 -99.200 -91.000 PHE 234 1.000 48.714 40.358 13.497 -99.200 -91.000 TYR 239 0.840 49.904 43.039 9.573 -99.200 -91.000 TRP 240 1.040 55.828 38.035 4.367 -99.200 -91.000 TRP6 240 1.020 55.483 40.293 3.746 -99.200 -91.000 HIS 256 0.900 53.106 27.621 15.730 -99.200 -91.000 TYR 264 0.840 44.080 39.549 28.283 -99.200 -91.000 TRP 265 1.040 41.057 40.651 22.332 -99.200 -91.000 TRP6 265 1.020 39.519 41.572 23.871 -99.200 -91.000 TYR 267 0.840 40.274 44.425 17.145 -99.200 -91.000 TYR 273 0.840 45.014 37.437 3.232 -99.200 -91.000 TYR 280 0.840 44.815 32.422 21.597 -99.200 -91.000 PHE 281 1.000 52.980 28.758 24.111 -99.200 -91.000 PHE 286 1.000 42.201 30.527 25.022 -99.200 -91.000 TYR 287 0.840 38.649 38.100 25.484 -99.200 -91.000 HIS 291 0.900 33.560 41.999 11.446 -99.200 -91.000 TYR 299 0.840 51.655 27.835 8.162 -99.200 -91.000 TYR 301 0.840 47.354 16.645 3.368 -99.200 -91.000 TYR 309 0.840 56.277 25.311 11.471 -99.200 -91.000 TRP 322 1.040 41.381 30.049 15.073 -99.200 -91.000 TRP6 322 1.020 42.033 32.316 15.172 -99.200 -91.000 TRP 323 1.040 47.902 23.452 18.415 -99.200 -91.000 TRP6 323 1.020 49.977 23.109 17.346 -99.200 -91.000 HIS 324 0.900 46.493 27.504 25.791 -99.200 -91.000 TRP 333 1.040 39.457 31.267 21.219 -99.200 -91.000 TRP6 333 1.020 38.741 30.208 19.225 -99.200 -91.000 TYR 334 0.840 34.534 35.008 26.236 -99.200 -91.000 PHE 345 1.000 46.458 17.683 11.066 -99.200 -91.000 PHE 350 1.000 41.380 26.747 21.808 -99.200 -91.000 TYR 363 0.840 35.912 30.620 13.172 -99.200 -91.000 PHE 369 1.000 39.327 24.752 -2.518 -99.200 -91.000 PHE 370 1.000 46.261 21.188 1.195 -99.200 -91.000 PHE 371 1.000 41.142 13.334 1.601 -99.200 -91.000 TYR 379 0.840 37.791 22.026 23.323 -99.200 -91.000 HIS 385 0.900 25.716 33.748 18.222 -99.200 -91.000 PHE 388 1.000 29.474 30.100 3.776 -99.200 -91.000 TRP 389 1.040 32.639 27.162 10.644 -99.200 -91.000 TRP6 389 1.020 31.962 25.812 12.467 -99.200 -91.000 HIS 390 0.900 35.564 24.949 1.010 -99.200 -91.000 TYR 399 0.840 34.663 14.170 18.758 -99.200 -91.000 TYR 400 0.840 34.873 17.548 24.488 -99.200 -91.000 TRP 411 1.040 30.899 24.715 -0.728 -99.200 -91.000 TRP6 411 1.020 30.429 26.751 -1.840 -99.200 -91.000 HIS 414 0.900 37.168 14.680 -1.650 -99.200 -91.000 TRP 423 1.040 36.675 9.284 14.498 -99.200 -91.000 TRP6 423 1.020 37.445 7.699 12.908 -99.200 -91.000 HIS 440 0.900 26.981 23.966 -3.471 -99.200 -91.000 TYR 443 0.840 30.084 13.158 1.461 -99.200 -91.000 PHE 460 1.000 35.012 0.992 19.788 -99.200 -91.000 TYR 461 0.840 41.395 5.438 19.199 -99.200 -91.000 PHE 490 1.000 19.441 9.455 11.491 -99.200 -91.000 TYR 498 0.840 24.145 6.958 18.933 -99.200 -91.000 PHE 501 1.000 21.074 11.595 18.069 -99.200 -91.000 PHE 508 1.000 18.167 14.862 3.388 -99.200 -91.000 TRP 539 1.040 14.093 12.361 6.362 -99.200 -91.000 TRP6 539 1.020 14.698 10.100 6.764 -99.200 -91.000 PHE 551 1.000 11.311 1.754 7.711 -99.200 -91.000 PHE 559 1.000 16.622 5.130 9.643 -99.200 -91.000 TYR 565 0.840 20.190 -1.079 16.434 -99.200 -91.000 TRP 566 1.040 9.805 -3.178 14.568 -99.200 -91.000 TRP6 566 1.020 9.667 -1.734 12.701 -99.200 -91.000 TRP 569 1.040 13.975 2.261 14.482 -99.200 -91.000 TRP6 569 1.020 12.766 2.914 12.560 -99.200 -91.000