============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 51 rings ring int. center anis. iso. HIS 3 0.900 -27.937 23.296 45.185 -99.200 -91.000 TYR 4 0.840 -26.658 12.822 46.587 -99.200 -91.000 TRP 9 1.040 -30.698 13.972 44.161 -99.200 -91.000 TRP6 9 1.020 -29.178 15.140 42.763 -99.200 -91.000 TRP 29 1.040 -29.536 21.433 35.719 -99.200 -91.000 TRP6 29 1.020 -29.036 23.226 37.175 -99.200 -91.000 PHE 50 1.000 -11.480 12.410 56.801 -99.200 -91.000 TRP 53 1.040 -14.620 7.706 51.487 -99.200 -91.000 TRP6 53 1.020 -15.705 5.964 50.309 -99.200 -91.000 PHE 68 1.000 -18.237 7.509 38.702 -99.200 -91.000 TRP 92 1.040 -16.700 13.372 16.573 -99.200 -91.000 TRP6 92 1.020 -14.435 13.631 17.245 -99.200 -91.000 PHE 111 1.000 -4.119 4.884 47.688 -99.200 -91.000 HIS 131 0.900 1.880 7.544 50.973 -99.200 -91.000 HIS 134 0.900 -4.361 16.232 51.938 -99.200 -91.000 PHE 140 1.000 -14.362 25.938 43.883 -99.200 -91.000 TYR 143 0.840 -15.909 26.806 29.444 -99.200 -91.000 PHE 145 1.000 -11.537 17.406 27.799 -99.200 -91.000 HIS 148 0.900 -10.544 13.197 31.564 -99.200 -91.000 HIS 153 0.900 -8.794 18.174 40.278 -99.200 -91.000 PHE 166 1.000 -18.404 18.296 40.314 -99.200 -91.000 TRP 183 1.040 -19.379 9.845 41.414 -99.200 -91.000 TRP6 183 1.020 -17.581 8.451 42.119 -99.200 -91.000 HIS 209 0.900 -17.447 25.871 55.457 -99.200 -91.000 PHE 216 1.000 -7.681 18.154 45.888 -99.200 -91.000 PHE 217 1.000 -9.663 27.017 39.385 -99.200 -91.000 HIS 228 0.900 -0.690 30.671 45.163 -99.200 -91.000 PHE 231 1.000 -7.492 28.291 49.683 -99.200 -91.000 TYR 261 0.840 -5.718 14.171 11.089 -99.200 -91.000 PHE 268 1.000 -8.034 25.604 14.016 -99.200 -91.000 TRP 288 1.040 7.679 22.512 3.622 -99.200 -91.000 TRP6 288 1.020 6.899 22.605 5.849 -99.200 -91.000 PHE 308 1.000 -26.435 17.263 21.128 -99.200 -91.000 PHE 315 1.000 -11.877 18.729 14.097 -99.200 -91.000 HIS 326 0.900 -12.749 37.227 25.420 -99.200 -91.000 HIS 333 0.900 -6.825 44.809 20.765 -99.200 -91.000 PHE 372 1.000 -6.688 36.118 22.538 -99.200 -91.000 PHE 373 1.000 -10.408 27.017 27.164 -99.200 -91.000 TYR 382 0.840 10.617 28.802 12.938 -99.200 -91.000 PHE 385 1.000 14.524 24.047 16.691 -99.200 -91.000 TYR 397 0.840 -1.003 31.637 30.618 -99.200 -91.000 PHE 411 1.000 10.888 15.755 21.435 -99.200 -91.000 PHE 414 1.000 9.971 22.207 21.288 -99.200 -91.000 TRP 425 1.040 10.018 14.725 17.218 -99.200 -91.000 TRP6 425 1.020 11.367 12.803 16.946 -99.200 -91.000 PHE 438 1.000 -2.927 18.017 31.467 -99.200 -91.000 HIS 447 0.900 5.828 24.738 40.647 -99.200 -91.000 TYR 452 0.840 0.610 6.864 37.355 -99.200 -91.000 TYR 453 0.840 4.010 12.357 39.109 -99.200 -91.000 TYR 457 0.840 -4.079 16.803 43.184 -99.200 -91.000 TYR 460 0.840 -1.678 13.195 56.359 -99.200 -91.000