============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 63 rings ring int. center anis. iso. PHE 3 1.000 -37.420 82.422 36.782 -99.200 -91.000 HIS 8 0.900 -37.955 78.927 35.502 -99.200 -91.000 PHE 48 1.000 -21.088 55.022 27.308 -99.200 -91.000 PHE 51 1.000 -25.904 55.459 35.018 -99.200 -91.000 TYR 62 0.840 -29.583 62.370 42.963 -99.200 -91.000 PHE 69 1.000 -17.002 66.170 54.974 -99.200 -91.000 TRP 94 1.040 -27.992 74.259 58.757 -99.200 -91.000 TRP6 94 1.020 -30.034 74.458 59.923 -99.200 -91.000 HIS 112 0.900 -11.232 74.196 37.166 -99.200 -91.000 HIS 115 0.900 -5.034 73.582 33.515 -99.200 -91.000 HIS 118 0.900 2.505 71.435 35.826 -99.200 -91.000 HIS 121 0.900 7.731 75.672 39.156 -99.200 -91.000 TYR 134 0.840 7.331 74.250 27.951 -99.200 -91.000 PHE 173 1.000 -1.831 79.571 41.745 -99.200 -91.000 TRP 184 1.040 -4.288 86.535 36.709 -99.200 -91.000 TRP6 184 1.020 -2.192 87.307 37.485 -99.200 -91.000 PHE 197 1.000 -17.725 88.286 43.891 -99.200 -91.000 HIS 200 0.900 -22.809 90.652 49.965 -99.200 -91.000 PHE 205 1.000 -8.212 83.618 52.717 -99.200 -91.000 HIS 208 0.900 -2.127 76.147 46.374 -99.200 -91.000 HIS 219 0.900 -12.286 68.337 62.691 -99.200 -91.000 PHE 231 1.000 -22.772 84.878 51.960 -99.200 -91.000 TYR 241 0.840 -12.867 84.392 37.327 -99.200 -91.000 HIS 245 0.900 -8.821 85.821 33.462 -99.200 -91.000 PHE 250 1.000 0.645 83.451 34.044 -99.200 -91.000 PHE 255 1.000 1.966 76.238 25.709 -99.200 -91.000 PHE 277 1.000 1.224 60.307 21.544 -99.200 -91.000 HIS 280 0.900 -8.532 61.743 28.520 -99.200 -91.000 HIS 282 0.900 -8.692 68.269 32.152 -99.200 -91.000 PHE 333 1.000 -15.532 61.643 32.042 -99.200 -91.000 TYR 366 0.840 -9.377 46.586 22.356 -99.200 -91.000 HIS 367 0.900 -1.328 44.237 19.478 -99.200 -91.000 TYR 383 0.840 5.438 50.989 29.066 -99.200 -91.000 HIS 384 0.900 4.452 58.751 36.086 -99.200 -91.000 TYR 387 0.840 6.012 66.793 29.807 -99.200 -91.000 PHE 407 1.000 1.699 51.975 12.169 -99.200 -91.000 TYR 418 0.840 -16.430 49.590 13.010 -99.200 -91.000 TRP 430 1.040 -15.101 80.927 17.104 -99.200 -91.000 TRP6 430 1.020 -14.840 82.751 15.571 -99.200 -91.000 PHE 475 1.000 -29.945 57.078 26.814 -99.200 -91.000 HIS 480 0.900 -23.063 68.737 26.976 -99.200 -91.000 PHE 493 1.000 -22.592 84.785 19.617 -99.200 -91.000 TYR 518 0.840 -28.638 71.738 14.081 -99.200 -91.000 PHE 526 1.000 -25.004 89.082 15.876 -99.200 -91.000 PHE 544 1.000 -19.623 82.206 16.891 -99.200 -91.000 HIS 545 0.900 -14.221 74.291 21.571 -99.200 -91.000 PHE 575 1.000 -22.478 85.008 29.801 -99.200 -91.000 TRP 593 1.040 -15.903 79.703 38.598 -99.200 -91.000 TRP6 593 1.020 -16.385 80.561 36.430 -99.200 -91.000 TRP 594 1.040 -20.360 80.064 34.630 -99.200 -91.000 TRP6 594 1.020 -19.705 82.015 33.403 -99.200 -91.000 HIS 602 0.900 -29.631 73.398 32.616 -99.200 -91.000 TYR 616 0.840 -33.584 72.976 45.450 -99.200 -91.000 TYR 627 0.840 -23.150 86.155 46.529 -99.200 -91.000 TYR 630 0.840 -31.660 82.583 38.765 -99.200 -91.000 PHE 631 1.000 -25.633 76.450 41.388 -99.200 -91.000 PHE 633 1.000 -29.385 73.006 41.494 -99.200 -91.000 TYR 650 0.840 -36.398 88.347 36.561 -99.200 -91.000 TRP 653 1.040 -40.678 92.615 31.782 -99.200 -91.000 TRP6 653 1.020 -40.665 92.306 34.143 -99.200 -91.000 HIS 658 0.900 -34.894 98.029 36.178 -99.200 -91.000 TYR 665 0.840 -41.060 107.901 36.539 -99.200 -91.000 TYR 673 0.840 -28.448 92.396 41.996 -99.200 -91.000