============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 61 rings ring int. center anis. iso. PHE 12 1.000 36.187 1.536 56.912 -99.200 -91.000 PHE 17 1.000 50.739 1.045 57.616 -99.200 -91.000 TRP 22 1.040 46.310 -2.428 57.221 -99.200 -91.000 TRP6 22 1.020 46.646 -1.144 59.179 -99.200 -91.000 HIS 23 0.900 52.549 -7.592 58.064 -99.200 -91.000 PHE 31 1.000 45.205 -3.898 72.189 -99.200 -91.000 PHE 64 1.000 68.060 6.571 58.170 -99.200 -91.000 TRP 70 1.040 62.085 8.407 54.431 -99.200 -91.000 TRP6 70 1.020 60.380 9.957 53.898 -99.200 -91.000 HIS 77 0.900 57.699 13.768 46.284 -99.200 -91.000 TYR 95 0.840 36.289 6.683 59.758 -99.200 -91.000 TYR 108 0.840 31.432 14.926 65.340 -99.200 -91.000 TYR 112 0.840 34.538 18.796 61.698 -99.200 -91.000 TYR 125 0.840 55.726 24.966 62.169 -99.200 -91.000 TYR 126 0.840 57.119 20.129 63.031 -99.200 -91.000 TRP 129 1.040 60.186 24.146 60.564 -99.200 -91.000 TRP6 129 1.020 62.085 25.522 60.243 -99.200 -91.000 TYR 133 0.840 66.851 21.872 61.915 -99.200 -91.000 HIS 134 0.900 68.397 26.732 55.385 -99.200 -91.000 PHE 144 1.000 92.572 22.236 58.070 -99.200 -91.000 PHE 145 1.000 83.540 23.903 52.405 -99.200 -91.000 TYR 147 0.840 80.656 20.228 54.057 -99.200 -91.000 HIS 150 0.900 71.671 20.942 60.847 -99.200 -91.000 TRP 162 1.040 45.534 7.286 78.162 -99.200 -91.000 TRP6 162 1.020 44.285 8.965 79.269 -99.200 -91.000 PHE 164 1.000 44.669 16.512 74.148 -99.200 -91.000 TRP 171 1.040 51.518 18.062 68.729 -99.200 -91.000 TRP6 171 1.020 51.441 18.623 71.026 -99.200 -91.000 TYR 197 0.840 40.738 5.897 58.014 -99.200 -91.000 PHE 207 1.000 54.580 10.243 54.102 -99.200 -91.000 PHE 218 1.000 47.797 -4.763 76.529 -99.200 -91.000 HIS 229 0.900 65.336 -3.467 67.896 -99.200 -91.000 PHE 237 1.000 56.673 7.761 77.816 -99.200 -91.000 TRP 279 1.040 40.620 36.256 79.361 -99.200 -91.000 TRP6 279 1.020 39.565 35.143 77.555 -99.200 -91.000 HIS 285 0.900 34.609 25.232 83.688 -99.200 -91.000 PHE 286 1.000 40.111 25.676 77.000 -99.200 -91.000 PHE 289 1.000 36.312 21.584 85.898 -99.200 -91.000 PHE 290 1.000 40.938 21.004 75.703 -99.200 -91.000 PHE 303 1.000 49.463 28.465 93.664 -99.200 -91.000 TYR 309 0.840 39.766 31.602 97.923 -99.200 -91.000 PHE 312 1.000 39.118 32.400 89.834 -99.200 -91.000 PHE 329 1.000 29.766 9.891 68.711 -99.200 -91.000 PHE 344 1.000 34.143 5.995 86.986 -99.200 -91.000 TYR 350 0.840 45.248 11.298 92.668 -99.200 -91.000 TYR 373 0.840 34.851 3.387 82.067 -99.200 -91.000 PHE 374 1.000 29.529 9.617 80.621 -99.200 -91.000 PHE 380 1.000 38.285 18.288 96.638 -99.200 -91.000 PHE 395 1.000 46.320 13.254 82.160 -99.200 -91.000 PHE 404 1.000 48.327 34.918 94.602 -99.200 -91.000 TYR 419 0.840 54.678 16.413 88.240 -99.200 -91.000 PHE 426 1.000 44.315 34.048 82.800 -99.200 -91.000 TYR 435 0.840 58.662 38.940 90.287 -99.200 -91.000 TRP 446 1.040 49.832 29.119 77.273 -99.200 -91.000 TRP6 446 1.020 49.631 26.964 78.219 -99.200 -91.000 TYR 450 0.840 46.453 26.858 81.567 -99.200 -91.000 PHE 453 1.000 48.911 23.061 73.978 -99.200 -91.000 PHE 459 1.000 53.268 21.506 76.037 -99.200 -91.000 TYR 462 0.840 62.078 25.512 82.351 -99.200 -91.000 TYR 474 0.840 63.292 26.574 70.106 -99.200 -91.000 TYR 479 0.840 61.976 13.480 65.980 -99.200 -91.000