============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 74 rings ring int. center anis. iso. TYR 5 0.840 19.331 2.501 25.542 -99.200 -91.000 HIS 43 0.900 41.282 -16.967 13.003 -99.200 -91.000 HIS 69 0.900 30.964 -33.042 22.454 -99.200 -91.000 PHE 70 1.000 30.969 -34.080 31.706 -99.200 -91.000 TRP 79 1.040 39.717 -34.329 35.647 -99.200 -91.000 TRP6 79 1.020 40.887 -35.938 34.371 -99.200 -91.000 PHE 89 1.000 30.524 -27.828 23.699 -99.200 -91.000 TRP 103 1.040 18.679 -20.267 11.735 -99.200 -91.000 TRP6 103 1.020 20.078 -19.282 13.367 -99.200 -91.000 TRP 107 1.040 25.229 -28.487 9.266 -99.200 -91.000 TRP6 107 1.020 27.263 -27.957 10.350 -99.200 -91.000 HIS 111 0.900 27.735 -41.757 -0.320 -99.200 -91.000 PHE 131 1.000 19.787 -47.337 10.286 -99.200 -91.000 HIS 133 0.900 20.901 -41.201 0.945 -99.200 -91.000 HIS 137 0.900 29.309 -38.870 6.766 -99.200 -91.000 PHE 141 1.000 39.503 -31.234 13.523 -99.200 -91.000 TRP 147 1.040 35.829 -41.419 13.396 -99.200 -91.000 TRP6 147 1.020 36.250 -41.943 11.130 -99.200 -91.000 TYR 151 0.840 32.586 -33.253 6.802 -99.200 -91.000 HIS 158 0.900 32.297 -18.884 3.441 -99.200 -91.000 PHE 162 1.000 29.908 -15.443 4.195 -99.200 -91.000 HIS 186 0.900 34.814 0.696 35.534 -99.200 -91.000 TYR 192 0.840 26.237 1.738 34.756 -99.200 -91.000 TYR 207 0.840 28.311 2.688 19.686 -99.200 -91.000 TYR 219 0.840 45.149 -14.822 25.081 -99.200 -91.000 TYR 223 0.840 52.276 -16.939 22.067 -99.200 -91.000 PHE 256 1.000 52.196 -22.599 21.368 -99.200 -91.000 HIS 257 0.900 47.282 -27.207 13.490 -99.200 -91.000 PHE 262 1.000 59.430 -21.265 9.542 -99.200 -91.000 HIS 285 0.900 64.503 -40.902 10.860 -99.200 -91.000 PHE 287 1.000 59.959 -35.538 13.264 -99.200 -91.000 TYR 291 0.840 61.576 -37.876 19.105 -99.200 -91.000 HIS 311 0.900 63.983 -35.184 14.956 -99.200 -91.000 TYR 322 0.840 61.437 -15.943 5.884 -99.200 -91.000 HIS 325 0.900 61.453 -25.509 7.498 -99.200 -91.000 TRP 327 1.040 61.861 -30.654 5.207 -99.200 -91.000 TRP6 327 1.020 61.514 -28.783 3.804 -99.200 -91.000 HIS 337 0.900 43.731 -39.212 0.141 -99.200 -91.000 TYR 351 0.840 45.506 -20.313 -4.919 -99.200 -91.000 PHE 352 1.000 48.009 -18.093 0.581 -99.200 -91.000 TRP 361 1.040 58.851 -34.249 1.178 -99.200 -91.000 TRP6 361 1.020 60.922 -34.964 2.075 -99.200 -91.000 HIS 369 0.900 44.461 -23.467 15.763 -99.200 -91.000 TYR 370 0.840 40.357 -21.903 21.626 -99.200 -91.000 TYR 379 0.840 24.999 -20.748 36.127 -99.200 -91.000 PHE 389 1.000 25.671 -11.169 31.062 -99.200 -91.000 TRP 397 1.040 30.318 -20.570 29.653 -99.200 -91.000 TRP6 397 1.020 29.456 -21.905 27.902 -99.200 -91.000 HIS 400 0.900 37.230 -24.592 25.030 -99.200 -91.000 PHE 402 1.000 45.677 -24.641 32.888 -99.200 -91.000 TYR 423 0.840 21.769 -18.506 31.780 -99.200 -91.000 PHE 424 1.000 24.109 -9.231 26.412 -99.200 -91.000 HIS 427 0.900 22.357 -7.611 33.007 -99.200 -91.000 PHE 443 1.000 34.630 5.323 32.347 -99.200 -91.000 TYR 450 0.840 45.639 6.300 25.393 -99.200 -91.000 PHE 464 1.000 54.060 -0.219 12.685 -99.200 -91.000 PHE 481 1.000 59.058 -29.175 25.183 -99.200 -91.000 HIS 486 0.900 65.234 -20.080 28.924 -99.200 -91.000 TYR 498 0.840 52.311 -1.005 30.480 -99.200 -91.000 HIS 512 0.900 41.332 11.792 8.556 -99.200 -91.000 TYR 521 0.840 43.721 2.900 19.473 -99.200 -91.000 HIS 547 0.900 52.169 -23.615 32.366 -99.200 -91.000 TYR 552 0.840 58.483 -26.147 39.523 -99.200 -91.000 TRP 560 1.040 50.506 -25.270 41.327 -99.200 -91.000 TRP6 560 1.020 50.316 -22.919 41.161 -99.200 -91.000 TRP 568 1.040 47.290 -3.351 35.280 -99.200 -91.000 TRP6 568 1.020 48.852 -4.687 34.112 -99.200 -91.000 TYR 580 0.840 47.113 -18.743 41.368 -99.200 -91.000 TYR 594 0.840 46.854 -41.649 31.085 -99.200 -91.000 TYR 597 0.840 46.340 -35.067 26.384 -99.200 -91.000 TYR 603 0.840 47.397 -38.589 37.745 -99.200 -91.000 HIS 631 0.900 18.902 -38.747 29.685 -99.200 -91.000 TYR 640 0.840 23.733 -30.131 32.836 -99.200 -91.000 TYR 646 0.840 18.894 -22.746 23.721 -99.200 -91.000