============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. PHE 3 1.000 5.440 -12.222 10.378 -99.200 -91.000 PHE 6 1.000 4.624 -13.427 3.302 -99.200 -91.000 PHE 11 1.000 5.747 -21.279 10.023 -99.200 -91.000 PHE 25 1.000 7.912 -7.874 10.785 -99.200 -91.000 PHE 31 1.000 13.997 13.337 12.669 -99.200 -91.000 TYR 43 0.840 14.309 16.258 6.790 -99.200 -91.000 PHE 49 1.000 7.671 -5.690 6.126 -99.200 -91.000 PHE 64 1.000 11.770 -13.042 -3.382 -99.200 -91.000 PHE 76 1.000 7.383 -23.273 -0.295 -99.200 -91.000 TYR 89 0.840 22.361 -27.041 12.770 -99.200 -91.000 PHE 90 1.000 15.538 -23.203 8.565 -99.200 -91.000 PHE 91 1.000 18.318 -22.770 18.942 -99.200 -91.000 TYR 97 0.840 15.161 -17.350 22.892 -99.200 -91.000 TYR 103 0.840 9.753 0.203 22.497 -99.200 -91.000 PHE 107 1.000 16.347 8.572 22.089 -99.200 -91.000 HIS 123 0.900 26.431 25.494 15.948 -99.200 -91.000 TYR 140 0.840 17.989 13.067 17.630 -99.200 -91.000 PHE 165 1.000 26.014 8.986 17.052 -99.200 -91.000 PHE 167 1.000 30.539 13.257 15.814 -99.200 -91.000 TRP 182 1.040 31.952 13.103 24.672 -99.200 -91.000 TRP6 182 1.020 33.941 12.036 25.327 -99.200 -91.000 TYR 183 0.840 30.865 8.008 20.709 -99.200 -91.000 TYR 219 0.840 58.001 8.144 22.905 -99.200 -91.000 PHE 235 1.000 40.091 -10.214 20.611 -99.200 -91.000 TYR 271 0.840 20.449 -4.426 28.975 -99.200 -91.000 HIS 272 0.900 26.410 -0.738 29.200 -99.200 -91.000 PHE 281 1.000 15.343 -12.725 18.753 -99.200 -91.000 PHE 292 1.000 35.015 -13.714 32.246 -99.200 -91.000 PHE 302 1.000 38.902 -19.563 18.321 -99.200 -91.000 HIS 304 0.900 31.884 -22.079 17.762 -99.200 -91.000 PHE 321 1.000 24.066 -11.239 16.248 -99.200 -91.000 PHE 339 1.000 43.102 9.695 30.945 -99.200 -91.000 HIS 359 0.900 37.792 -0.140 4.467 -99.200 -91.000 PHE 369 1.000 48.098 -1.300 16.219 -99.200 -91.000 PHE 372 1.000 47.774 8.881 8.825 -99.200 -91.000 TYR 376 0.840 45.845 15.521 24.707 -99.200 -91.000 TRP 377 1.040 56.041 14.319 26.783 -99.200 -91.000 TRP6 377 1.020 56.834 12.165 26.233 -99.200 -91.000 HIS 385 0.900 54.194 18.582 24.240 -99.200 -91.000 PHE 396 1.000 43.324 -5.597 19.527 -99.200 -91.000 HIS 415 0.900 28.291 -3.006 16.330 -99.200 -91.000