============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 71 rings ring int. center anis. iso. HIS 9 0.900 -23.751 -9.543 51.700 -99.200 -91.000 PHE 16 1.000 -20.367 11.681 60.525 -99.200 -91.000 PHE 22 1.000 -20.122 22.396 50.191 -99.200 -91.000 PHE 29 1.000 -20.156 4.751 55.656 -99.200 -91.000 PHE 34 1.000 -17.567 -5.203 43.897 -99.200 -91.000 PHE 44 1.000 -7.628 -16.870 35.187 -99.200 -91.000 TRP 53 1.040 -19.836 -7.443 58.131 -99.200 -91.000 TRP6 53 1.020 -20.097 -7.047 55.813 -99.200 -91.000 PHE 55 1.000 -19.277 -9.894 66.943 -99.200 -91.000 TYR 62 0.840 -8.022 5.840 51.115 -99.200 -91.000 PHE 80 1.000 -5.649 9.789 34.376 -99.200 -91.000 TYR 97 0.840 -12.077 -5.254 49.580 -99.200 -91.000 TYR 101 0.840 -15.375 9.123 48.777 -99.200 -91.000 TRP 117 1.040 -14.324 7.134 38.668 -99.200 -91.000 TRP6 117 1.020 -14.560 8.494 36.743 -99.200 -91.000 HIS 119 0.900 -10.102 1.614 38.100 -99.200 -91.000 TYR 131 0.840 -10.082 8.192 39.575 -99.200 -91.000 HIS 139 0.900 -18.294 22.294 46.110 -99.200 -91.000 TYR 149 0.840 -12.444 -2.150 36.347 -99.200 -91.000 TRP 154 1.040 -4.814 -11.962 38.748 -99.200 -91.000 TRP6 154 1.020 -2.909 -10.732 38.067 -99.200 -91.000 PHE 156 1.000 -11.198 -6.994 31.556 -99.200 -91.000 PHE 157 1.000 -6.406 -17.087 29.996 -99.200 -91.000 HIS 163 0.900 -13.500 -25.902 28.629 -99.200 -91.000 TRP 168 1.040 -12.729 -13.881 33.772 -99.200 -91.000 TRP6 168 1.020 -14.583 -15.329 33.509 -99.200 -91.000 HIS 170 0.900 -16.009 -4.988 30.652 -99.200 -91.000 TRP 179 1.040 -22.758 -4.229 48.276 -99.200 -91.000 TRP6 179 1.020 -22.770 -1.977 48.997 -99.200 -91.000 PHE 187 1.000 -23.671 2.600 52.925 -99.200 -91.000 PHE 197 1.000 -19.112 9.568 37.681 -99.200 -91.000 PHE 219 1.000 -26.706 1.163 33.009 -99.200 -91.000 HIS 220 0.900 -32.117 3.698 37.668 -99.200 -91.000 HIS 263 0.900 -6.071 -27.831 36.853 -99.200 -91.000 PHE 282 1.000 -0.430 -8.041 28.533 -99.200 -91.000 PHE 320 1.000 -28.595 1.081 21.902 -99.200 -91.000 HIS 321 0.900 -29.265 -2.099 29.572 -99.200 -91.000 TYR 325 0.840 -23.584 6.437 26.560 -99.200 -91.000 PHE 334 1.000 -1.642 8.611 21.017 -99.200 -91.000 TRP 336 1.040 3.252 14.673 28.080 -99.200 -91.000 TRP6 336 1.020 2.855 14.066 30.337 -99.200 -91.000 TYR 344 0.840 3.070 6.880 19.241 -99.200 -91.000 TRP 361 1.040 3.098 -1.767 9.641 -99.200 -91.000 TRP6 361 1.020 1.003 -2.768 9.193 -99.200 -91.000 TYR 364 0.840 -3.363 -3.612 12.573 -99.200 -91.000 TYR 381 0.840 -6.721 13.077 10.343 -99.200 -91.000 PHE 395 1.000 1.401 9.972 13.631 -99.200 -91.000 PHE 404 1.000 -9.221 7.822 23.308 -99.200 -91.000 HIS 415 0.900 -27.896 5.588 24.182 -99.200 -91.000 TYR 423 0.840 -28.516 15.896 27.001 -99.200 -91.000 TYR 425 0.840 -17.670 15.694 27.871 -99.200 -91.000 PHE 427 1.000 -12.226 19.758 30.386 -99.200 -91.000 TYR 429 0.840 -9.066 25.322 32.183 -99.200 -91.000 PHE 433 1.000 -5.740 21.188 40.355 -99.200 -91.000 HIS 446 0.900 -7.428 9.380 27.923 -99.200 -91.000 PHE 451 1.000 -6.293 16.624 37.358 -99.200 -91.000 PHE 454 1.000 -14.230 11.788 40.300 -99.200 -91.000 PHE 458 1.000 -14.430 23.722 44.558 -99.200 -91.000 PHE 477 1.000 -23.450 22.268 32.046 -99.200 -91.000 TRP 478 1.040 -19.876 14.627 34.703 -99.200 -91.000 TRP6 478 1.020 -19.544 16.046 32.832 -99.200 -91.000 PHE 481 1.000 -26.766 12.477 31.680 -99.200 -91.000 HIS 494 0.900 -29.997 24.985 25.792 -99.200 -91.000 TRP 495 1.040 -24.486 19.551 26.840 -99.200 -91.000 TRP6 495 1.020 -23.092 18.648 28.527 -99.200 -91.000 TYR 498 0.840 -24.758 13.962 18.704 -99.200 -91.000 TYR 504 0.840 -19.668 20.019 19.596 -99.200 -91.000 PHE 524 1.000 -9.968 9.930 5.654 -99.200 -91.000 TRP 525 1.040 -10.629 8.637 10.508 -99.200 -91.000 TRP6 525 1.020 -8.663 7.436 9.972 -99.200 -91.000 PHE 529 1.000 -11.001 2.405 9.839 -99.200 -91.000