============================================================================= 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. TRP 14 1.040 28.069 2.964 2.652 -99.200 -91.000 TRP6 14 1.020 28.294 5.291 2.262 -99.200 -91.000 TRP 33 1.040 42.094 12.642 5.117 -99.200 -91.000 TRP6 33 1.020 41.150 11.554 6.968 -99.200 -91.000 PHE 51 1.000 24.761 -0.608 2.708 -99.200 -91.000 TYR 60 0.840 32.259 18.780 15.527 -99.200 -91.000 TYR 70 0.840 36.949 25.390 25.266 -99.200 -91.000 TRP 76 1.040 32.875 21.445 11.090 -99.200 -91.000 TRP6 76 1.020 33.239 20.305 9.054 -99.200 -91.000 TYR 86 0.840 23.362 16.595 1.329 -99.200 -91.000 TYR 88 0.840 15.575 13.761 10.426 -99.200 -91.000 TYR 93 0.840 16.501 4.522 12.808 -99.200 -91.000 HIS 99 0.900 35.808 9.134 12.939 -99.200 -91.000 TYR 103 0.840 41.546 8.200 15.935 -99.200 -91.000 TRP 110 1.040 39.776 18.588 20.882 -99.200 -91.000 TRP6 110 1.020 38.079 18.311 22.509 -99.200 -91.000 TYR 125 0.840 33.039 14.852 25.130 -99.200 -91.000 TRP 129 1.040 29.287 15.525 22.279 -99.200 -91.000 TRP6 129 1.020 27.845 15.003 20.488 -99.200 -91.000 PHE 136 1.000 22.712 18.339 13.663 -99.200 -91.000 TYR 139 0.840 17.730 17.401 12.354 -99.200 -91.000 PHE 145 1.000 22.638 14.480 19.114 -99.200 -91.000 PHE 152 1.000 44.263 3.533 20.902 -99.200 -91.000 TYR 156 0.840 46.677 -0.623 18.655 -99.200 -91.000 TYR 163 0.840 46.277 7.349 30.669 -99.200 -91.000 TYR 164 0.840 37.837 1.286 29.822 -99.200 -91.000 TYR 170 0.840 37.300 12.257 28.084 -99.200 -91.000 PHE 174 1.000 26.999 11.701 23.902 -99.200 -91.000 TRP 189 1.040 17.040 4.947 20.675 -99.200 -91.000 TRP6 189 1.020 17.341 3.170 22.195 -99.200 -91.000 TRP 195 1.040 41.577 1.235 25.831 -99.200 -91.000 TRP6 195 1.020 42.270 3.079 27.115 -99.200 -91.000 TYR 201 0.840 41.983 -4.376 25.729 -99.200 -91.000 TYR 206 0.840 40.522 -6.138 30.072 -99.200 -91.000 PHE 208 1.000 31.542 0.643 28.781 -99.200 -91.000 TYR 215 0.840 21.000 15.847 35.010 -99.200 -91.000 HIS 232 0.900 34.488 1.737 15.482 -99.200 -91.000 TYR 233 0.840 35.131 -8.707 14.408 -99.200 -91.000 TYR 234 0.840 37.800 -1.823 10.806 -99.200 -91.000 TRP 237 1.040 45.460 -4.487 11.012 -99.200 -91.000 TRP6 237 1.020 43.738 -2.919 10.595 -99.200 -91.000 PHE 239 1.000 40.069 -11.011 4.771 -99.200 -91.000 TRP 250 1.040 37.784 -14.306 7.992 -99.200 -91.000 TRP6 250 1.020 35.490 -14.823 8.037 -99.200 -91.000 TRP 263 1.040 44.809 -14.566 14.553 -99.200 -91.000 TRP6 263 1.020 43.442 -12.846 15.422 -99.200 -91.000 TYR 268 0.840 38.616 -13.360 17.632 -99.200 -91.000 PHE 273 1.000 30.207 -9.176 15.670 -99.200 -91.000 TYR 277 0.840 22.117 -11.925 23.062 -99.200 -91.000 PHE 280 1.000 28.282 -3.815 27.047 -99.200 -91.000 TYR 285 0.840 22.737 -0.409 28.767 -99.200 -91.000 PHE 292 1.000 30.479 -4.890 8.468 -99.200 -91.000 TYR 300 0.840 48.867 -6.630 -2.010 -99.200 -91.000 TYR 307 0.840 38.536 -16.160 -0.335 -99.200 -91.000 TYR 311 0.840 35.915 -9.673 7.907 -99.200 -91.000 TYR 322 0.840 25.169 -14.053 19.234 -99.200 -91.000 TYR 328 0.840 31.798 -1.998 3.849 -99.200 -91.000 TRP 329 1.040 36.134 2.589 7.068 -99.200 -91.000 TRP6 329 1.020 35.459 4.632 8.031 -99.200 -91.000 HIS 333 0.900 41.919 4.033 -2.441 -99.200 -91.000 HIS 337 0.900 47.184 -1.399 0.254 -99.200 -91.000 PHE 339 1.000 38.587 -0.483 4.849 -99.200 -91.000 PHE 342 1.000 27.259 2.369 -2.741 -99.200 -91.000