============================================================================= 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 43.249 -12.677 55.431 -99.200 -91.000 PHE 16 1.000 39.779 5.811 69.372 -99.200 -91.000 PHE 22 1.000 39.611 2.386 83.855 -99.200 -91.000 PHE 29 1.000 39.398 -2.045 65.831 -99.200 -91.000 PHE 34 1.000 36.676 -17.146 63.320 -99.200 -91.000 PHE 44 1.000 26.517 -30.447 57.694 -99.200 -91.000 TRP 53 1.040 39.142 -6.104 54.254 -99.200 -91.000 TRP6 53 1.020 39.231 -7.952 55.725 -99.200 -91.000 PHE 55 1.000 38.754 0.174 47.584 -99.200 -91.000 TYR 62 0.840 27.119 -5.107 68.990 -99.200 -91.000 PHE 80 1.000 24.621 -17.492 81.152 -99.200 -91.000 TYR 97 0.840 31.179 -12.180 60.391 -99.200 -91.000 TYR 101 0.840 34.587 -5.651 73.132 -99.200 -91.000 TRP 117 1.040 33.360 -15.325 76.592 -99.200 -91.000 TRP6 117 1.020 33.591 -16.250 78.754 -99.200 -91.000 HIS 119 0.900 29.001 -18.599 72.166 -99.200 -91.000 TYR 131 0.840 29.120 -13.943 76.934 -99.200 -91.000 HIS 139 0.900 37.356 -1.257 85.719 -99.200 -91.000 TYR 149 0.840 31.490 -22.013 69.742 -99.200 -91.000 TRP 154 1.040 23.784 -24.799 60.117 -99.200 -91.000 TRP6 154 1.020 21.880 -24.733 61.514 -99.200 -91.000 PHE 156 1.000 30.149 -28.619 68.060 -99.200 -91.000 PHE 157 1.000 25.187 -34.967 60.178 -99.200 -91.000 HIS 163 0.900 31.991 -40.624 53.239 -99.200 -91.000 TRP 168 1.040 31.583 -30.183 60.993 -99.200 -91.000 TRP6 168 1.020 33.441 -31.162 59.897 -99.200 -91.000 HIS 170 0.900 34.965 -28.307 70.272 -99.200 -91.000 TRP 179 1.040 41.974 -12.991 61.970 -99.200 -91.000 TRP6 179 1.020 41.942 -11.239 63.560 -99.200 -91.000 PHE 187 1.000 42.913 -5.485 65.466 -99.200 -91.000 PHE 197 1.000 38.140 -14.940 79.240 -99.200 -91.000 PHE 219 1.000 45.653 -23.282 74.498 -99.200 -91.000 HIS 220 0.900 51.252 -18.288 74.285 -99.200 -91.000 HIS 263 0.900 24.820 -34.330 47.366 -99.200 -91.000 PHE 282 1.000 19.289 -31.487 68.788 -99.200 -91.000 PHE 320 1.000 47.621 -33.044 80.085 -99.200 -91.000 HIS 321 0.900 48.738 -26.813 74.814 -99.200 -91.000 TYR 325 0.840 42.546 -26.165 82.277 -99.200 -91.000 PHE 334 1.000 20.543 -29.685 86.980 -99.200 -91.000 TRP 336 1.040 15.726 -20.486 88.744 -99.200 -91.000 TRP6 336 1.020 16.058 -18.898 87.018 -99.200 -91.000 TYR 344 0.840 16.309 -31.896 85.125 -99.200 -91.000 TRP 361 1.040 15.527 -44.700 83.843 -99.200 -91.000 TRP6 361 1.020 17.563 -45.562 82.996 -99.200 -91.000 TYR 364 0.840 22.133 -43.304 80.768 -99.200 -91.000 TYR 381 0.840 25.479 -36.553 96.179 -99.200 -91.000 PHE 395 1.000 17.378 -35.126 91.648 -99.200 -91.000 PHE 404 1.000 27.976 -28.162 85.107 -99.200 -91.000 HIS 415 0.900 46.871 -28.495 82.937 -99.200 -91.000 TYR 423 0.840 47.448 -20.911 90.163 -99.200 -91.000 TYR 425 0.840 36.575 -20.203 89.502 -99.200 -91.000 PHE 427 1.000 31.065 -15.981 91.640 -99.200 -91.000 TYR 429 0.840 27.957 -11.596 95.452 -99.200 -91.000 PHE 433 1.000 24.305 -6.265 87.509 -99.200 -91.000 HIS 446 0.900 26.418 -23.368 84.081 -99.200 -91.000 PHE 451 1.000 25.298 -11.488 85.411 -99.200 -91.000 PHE 454 1.000 33.260 -11.629 79.717 -99.200 -91.000 PHE 458 1.000 33.575 -1.834 87.683 -99.200 -91.000 PHE 477 1.000 42.241 -13.213 93.027 -99.200 -91.000 TRP 478 1.040 38.803 -14.958 85.197 -99.200 -91.000 TRP6 478 1.020 38.566 -15.780 87.405 -99.200 -91.000 PHE 481 1.000 45.700 -18.656 84.869 -99.200 -91.000 HIS 494 0.900 48.745 -17.488 98.753 -99.200 -91.000 TRP 495 1.040 43.436 -19.166 93.368 -99.200 -91.000 TRP6 495 1.020 41.962 -18.168 91.811 -99.200 -91.000 TYR 498 0.840 43.544 -28.999 92.800 -99.200 -91.000 TYR 504 0.840 38.479 -25.147 97.479 -99.200 -91.000 PHE 524 1.000 28.737 -42.195 95.903 -99.200 -91.000 TRP 525 1.040 29.530 -38.714 92.309 -99.200 -91.000 TRP6 525 1.020 27.525 -39.737 91.586 -99.200 -91.000 PHE 529 1.000 29.666 -42.105 87.151 -99.200 -91.000