============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 58 rings ring int. center anis. iso. TYR 26 0.840 8.389 -39.244 -16.254 -99.200 -91.000 PHE 28 1.000 5.072 -34.616 -20.084 -99.200 -91.000 TYR 31 0.840 5.252 -43.122 -18.245 -99.200 -91.000 HIS 34 0.900 -5.305 -39.756 -14.880 -99.200 -91.000 TRP 35 1.040 -3.469 -31.343 -14.721 -99.200 -91.000 TRP6 35 1.020 -2.538 -29.503 -13.568 -99.200 -91.000 TRP 46 1.040 -9.711 -37.849 -13.317 -99.200 -91.000 TRP6 46 1.020 -11.463 -37.959 -14.914 -99.200 -91.000 TYR 49 0.840 -6.313 -39.641 -19.325 -99.200 -91.000 TYR 56 0.840 -7.499 -42.450 -26.800 -99.200 -91.000 TYR 59 0.840 -11.192 -31.337 -20.826 -99.200 -91.000 PHE 63 1.000 -13.536 -31.554 -14.232 -99.200 -91.000 HIS 81 0.900 -6.097 -21.069 -20.262 -99.200 -91.000 TYR 92 0.840 -7.543 -27.216 -8.975 -99.200 -91.000 TYR 93 0.840 -2.444 -33.179 -4.523 -99.200 -91.000 TYR 102 0.840 6.405 -42.419 -9.628 -99.200 -91.000 TRP 103 1.040 -0.741 -39.196 -6.754 -99.200 -91.000 TRP6 103 1.020 -3.002 -38.670 -6.408 -99.200 -91.000 TYR 122 0.840 -2.308 -6.597 16.842 -99.200 -91.000 TYR 145 0.840 -3.438 -14.735 7.191 -99.200 -91.000 PHE 146 1.000 -9.085 -13.842 1.517 -99.200 -91.000 TRP 154 1.040 8.010 -18.712 17.147 -99.200 -91.000 TRP6 154 1.020 7.581 -16.570 18.062 -99.200 -91.000 HIS 164 0.900 2.919 -27.559 19.367 -99.200 -91.000 PHE 166 1.000 -1.590 -22.649 18.034 -99.200 -91.000 TYR 175 0.840 -7.887 -17.689 5.541 -99.200 -91.000 HIS 199 0.900 -0.772 -11.977 3.242 -99.200 -91.000 PHE 231 1.000 6.601 19.780 47.715 -99.200 -91.000 PHE 233 1.000 12.847 21.652 47.900 -99.200 -91.000 PHE 265 1.000 8.874 21.122 59.358 -99.200 -91.000 TRP 267 1.040 14.806 17.655 60.038 -99.200 -91.000 TRP6 267 1.020 15.365 17.930 57.757 -99.200 -91.000 PHE 268 1.000 13.369 8.960 63.130 -99.200 -91.000 HIS 275 0.900 18.406 16.242 70.346 -99.200 -91.000 PHE 286 1.000 5.901 32.145 50.159 -99.200 -91.000 PHE 290 1.000 -0.023 31.863 57.481 -99.200 -91.000 HIS 300 0.900 31.382 19.696 55.884 -99.200 -91.000 TRP 303 1.040 25.514 14.420 50.315 -99.200 -91.000 TRP6 303 1.020 23.285 14.470 49.519 -99.200 -91.000 PHE 309 1.000 20.555 13.957 56.185 -99.200 -91.000 PHE 318 1.000 0.535 17.784 58.377 -99.200 -91.000 TYR 339 0.840 38.942 18.208 28.611 -99.200 -91.000 PHE 362 1.000 29.634 16.268 35.753 -99.200 -91.000 PHE 363 1.000 26.532 8.861 38.887 -99.200 -91.000 TRP 371 1.040 33.799 30.675 34.237 -99.200 -91.000 TRP6 371 1.020 35.401 30.225 32.571 -99.200 -91.000 TYR 381 0.840 30.206 32.453 37.782 -99.200 -91.000 TYR 394 0.840 24.438 13.202 35.363 -99.200 -91.000 PHE 395 1.000 27.016 17.307 28.138 -99.200 -91.000 TYR 397 0.840 29.546 22.447 26.811 -99.200 -91.000 TRP 407 1.040 41.249 36.851 24.606 -99.200 -91.000 TRP6 407 1.020 41.269 34.779 25.747 -99.200 -91.000 PHE 413 1.000 39.682 36.671 31.684 -99.200 -91.000 HIS 419 0.900 31.808 14.911 40.844 -99.200 -91.000 HIS 423 0.900 44.564 14.534 44.691 -99.200 -91.000 HIS 425 0.900 35.423 15.740 48.949 -99.200 -91.000 HIS 426 0.900 40.445 22.664 44.065 -99.200 -91.000 HIS 433 0.900 45.666 37.016 23.339 -99.200 -91.000