============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 82 rings ring int. center anis. iso. PHE 32 1.000 25.597 11.634 41.657 -99.200 -91.000 PHE 37 1.000 35.832 8.596 30.364 -99.200 -91.000 PHE 47 1.000 49.386 12.916 19.096 -99.200 -91.000 TRP 56 1.040 38.052 10.207 43.970 -99.200 -91.000 TRP6 56 1.020 37.100 9.270 42.026 -99.200 -91.000 PHE 65 1.000 27.468 19.690 32.237 -99.200 -91.000 TYR 70 0.840 43.407 23.104 23.249 -99.200 -91.000 TYR 72 0.840 38.031 25.583 13.676 -99.200 -91.000 TYR 77 0.840 27.184 32.481 9.142 -99.200 -91.000 PHE 80 1.000 23.087 32.176 13.415 -99.200 -91.000 TRP 86 1.040 25.496 23.206 16.778 -99.200 -91.000 TRP6 86 1.020 24.327 21.306 17.550 -99.200 -91.000 TYR 98 0.840 37.644 15.206 33.970 -99.200 -91.000 TRP 102 1.040 21.808 15.296 33.915 -99.200 -91.000 TRP6 102 1.020 23.391 15.155 32.170 -99.200 -91.000 TYR 105 0.840 16.969 14.522 45.229 -99.200 -91.000 TRP 117 1.040 24.571 12.867 23.350 -99.200 -91.000 TRP6 117 1.020 23.162 12.534 21.489 -99.200 -91.000 TYR 119 0.840 31.208 14.873 22.441 -99.200 -91.000 PHE 123 1.000 34.138 10.517 14.258 -99.200 -91.000 TYR 124 0.840 35.024 19.860 13.471 -99.200 -91.000 TYR 133 0.840 24.993 17.273 22.707 -99.200 -91.000 PHE 137 1.000 14.869 19.678 30.245 -99.200 -91.000 TYR 151 0.840 33.770 11.500 21.160 -99.200 -91.000 PHE 156 1.000 44.821 17.868 20.698 -99.200 -91.000 PHE 158 1.000 38.604 9.913 16.691 -99.200 -91.000 TRP 182 1.040 33.248 5.121 35.474 -99.200 -91.000 TRP6 182 1.020 31.081 5.902 35.978 -99.200 -91.000 PHE 190 1.000 26.280 7.111 39.812 -99.200 -91.000 PHE 200 1.000 20.655 9.205 23.608 -99.200 -91.000 HIS 212 0.900 31.765 2.296 20.793 -99.200 -91.000 PHE 222 1.000 26.602 -1.834 21.656 -99.200 -91.000 HIS 223 0.900 22.696 -4.701 27.469 -99.200 -91.000 TRP 236 1.040 30.058 11.519 6.966 -99.200 -91.000 TRP6 236 1.020 30.047 11.232 9.309 -99.200 -91.000 HIS 277 0.900 49.518 24.820 11.681 -99.200 -91.000 TRP 279 1.040 38.884 22.534 7.730 -99.200 -91.000 TRP6 279 1.020 37.382 24.260 8.314 -99.200 -91.000 HIS 280 0.900 45.219 25.017 7.413 -99.200 -91.000 PHE 288 1.000 28.137 15.447 6.406 -99.200 -91.000 PHE 290 1.000 33.235 16.043 9.274 -99.200 -91.000 PHE 292 1.000 44.400 14.659 11.710 -99.200 -91.000 PHE 300 1.000 36.819 0.689 18.223 -99.200 -91.000 PHE 314 1.000 25.284 -6.522 11.740 -99.200 -91.000 TYR 330 0.840 25.101 23.765 10.772 -99.200 -91.000 PHE 331 1.000 27.359 19.103 7.296 -99.200 -91.000 TYR 334 0.840 30.213 26.216 8.749 -99.200 -91.000 PHE 339 1.000 24.249 26.784 -1.823 -99.200 -91.000 PHE 352 1.000 23.289 21.046 -8.980 -99.200 -91.000 HIS 374 0.900 19.396 10.530 -9.533 -99.200 -91.000 TYR 375 0.840 20.835 14.513 -6.173 -99.200 -91.000 TRP 378 1.040 17.696 16.633 -16.695 -99.200 -91.000 TRP6 378 1.020 19.423 17.869 -17.721 -99.200 -91.000 HIS 380 0.900 10.369 24.126 -14.274 -99.200 -91.000 HIS 386 0.900 15.547 21.116 -8.858 -99.200 -91.000 HIS 398 0.900 28.702 11.352 -1.145 -99.200 -91.000 TYR 419 0.840 11.065 -0.787 15.895 -99.200 -91.000 TYR 421 0.840 14.695 9.232 13.378 -99.200 -91.000 PHE 423 1.000 12.771 16.261 14.468 -99.200 -91.000 HIS 425 0.900 8.362 21.246 14.883 -99.200 -91.000 TRP 432 1.040 21.169 27.450 11.668 -99.200 -91.000 TRP6 432 1.020 23.259 28.089 10.770 -99.200 -91.000 TRP 435 1.040 18.823 29.349 2.708 -99.200 -91.000 TRP6 435 1.020 20.339 27.556 2.438 -99.200 -91.000 HIS 440 0.900 24.129 16.427 10.493 -99.200 -91.000 TYR 442 0.840 19.884 23.254 14.502 -99.200 -91.000 PHE 446 1.000 11.831 20.093 18.759 -99.200 -91.000 PHE 448 1.000 19.960 14.629 24.964 -99.200 -91.000 TYR 458 0.840 12.019 24.617 22.163 -99.200 -91.000 PHE 465 1.000 7.815 16.419 17.334 -99.200 -91.000 TYR 472 0.840 7.210 7.965 19.063 -99.200 -91.000 TRP 473 1.040 15.666 8.692 20.842 -99.200 -91.000 TRP6 473 1.020 14.376 8.979 18.888 -99.200 -91.000 PHE 476 1.000 15.782 1.093 20.148 -99.200 -91.000 TRP 493 1.040 8.883 3.520 14.131 -99.200 -91.000 TRP6 493 1.020 10.013 5.207 15.336 -99.200 -91.000 TYR 496 0.840 14.193 0.046 6.208 -99.200 -91.000 TYR 503 0.840 10.423 6.668 5.533 -99.200 -91.000 PHE 524 1.000 23.946 8.754 -8.817 -99.200 -91.000 TRP 525 1.040 23.567 9.690 -3.824 -99.200 -91.000 TRP6 525 1.020 25.502 10.944 -4.334 -99.200 -91.000 PHE 528 1.000 25.988 4.270 -12.519 -99.200 -91.000