============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 62 rings ring int. center anis. iso. TRP 13 1.040 53.952 -7.849 3.000 -99.200 -91.000 TRP6 13 1.020 56.183 -8.479 3.487 -99.200 -91.000 TRP 16 1.040 57.205 -9.165 14.324 -99.200 -91.000 TRP6 16 1.020 59.281 -10.236 14.705 -99.200 -91.000 PHE 19 1.000 56.306 -14.301 5.171 -99.200 -91.000 PHE 38 1.000 62.201 -8.183 3.404 -99.200 -91.000 TRP 50 1.040 48.797 -6.684 -3.398 -99.200 -91.000 TRP6 50 1.020 47.031 -6.816 -1.831 -99.200 -91.000 TYR 55 0.840 47.195 -1.916 0.672 -99.200 -91.000 TYR 57 0.840 56.001 4.159 2.882 -99.200 -91.000 TRP 64 1.040 67.552 -5.045 9.143 -99.200 -91.000 TRP6 64 1.020 69.547 -3.992 8.419 -99.200 -91.000 PHE 81 1.000 68.153 -9.248 4.008 -99.200 -91.000 HIS 83 0.900 72.648 -9.826 -5.599 -99.200 -91.000 PHE 87 1.000 69.658 -6.756 -5.863 -99.200 -91.000 TYR 91 0.840 63.356 -6.220 -7.913 -99.200 -91.000 HIS 93 0.900 63.954 3.636 -3.869 -99.200 -91.000 TYR 102 0.840 63.471 -3.788 14.006 -99.200 -91.000 PHE 108 1.000 72.649 -7.065 22.759 -99.200 -91.000 TYR 113 0.840 69.172 -11.042 14.346 -99.200 -91.000 PHE 128 1.000 69.101 2.417 9.111 -99.200 -91.000 TRP 131 1.040 72.860 1.037 3.011 -99.200 -91.000 TRP6 131 1.020 72.349 -0.330 4.877 -99.200 -91.000 PHE 142 1.000 67.277 -6.989 24.764 -99.200 -91.000 TYR 152 0.840 62.213 5.760 20.089 -99.200 -91.000 PHE 168 1.000 62.028 8.159 14.030 -99.200 -91.000 TRP 172 1.040 59.980 7.217 23.773 -99.200 -91.000 TRP6 172 1.020 60.218 9.535 23.362 -99.200 -91.000 TYR 175 0.840 59.596 -0.789 23.516 -99.200 -91.000 TYR 185 0.840 50.090 9.669 22.981 -99.200 -91.000 TRP 195 1.040 51.829 7.772 18.317 -99.200 -91.000 TRP6 195 1.020 51.885 9.843 17.185 -99.200 -91.000 TYR 198 0.840 47.549 -2.395 24.460 -99.200 -91.000 TRP 205 1.040 37.354 -11.500 17.376 -99.200 -91.000 TRP6 205 1.020 37.436 -9.625 15.938 -99.200 -91.000 TRP 206 1.040 42.229 -12.319 24.382 -99.200 -91.000 TRP6 206 1.020 44.337 -11.316 24.805 -99.200 -91.000 TRP 214 1.040 45.753 0.492 26.071 -99.200 -91.000 TRP6 214 1.020 46.843 2.170 24.808 -99.200 -91.000 PHE 215 1.000 45.215 2.239 19.582 -99.200 -91.000 HIS 218 0.900 43.537 3.755 27.886 -99.200 -91.000 HIS 230 0.900 49.998 14.907 13.854 -99.200 -91.000 TRP 231 1.040 49.263 9.231 9.981 -99.200 -91.000 TRP6 231 1.020 47.169 10.257 9.604 -99.200 -91.000 PHE 242 1.000 48.662 -19.309 8.727 -99.200 -91.000 TRP 256 1.040 44.353 -1.746 12.259 -99.200 -91.000 TRP6 256 1.020 43.381 -2.796 14.155 -99.200 -91.000 HIS 301 0.900 24.488 5.038 21.046 -99.200 -91.000 TYR 310 0.840 34.550 1.562 17.128 -99.200 -91.000 PHE 323 1.000 25.658 1.197 11.514 -99.200 -91.000 PHE 324 1.000 33.543 -5.064 16.525 -99.200 -91.000 TYR 332 0.840 20.938 -7.242 17.864 -99.200 -91.000 TYR 334 0.840 22.429 -0.731 16.162 -99.200 -91.000 HIS 335 0.900 15.261 -3.346 14.432 -99.200 -91.000 PHE 343 1.000 25.657 11.113 11.506 -99.200 -91.000 TYR 349 0.840 23.140 13.210 7.014 -99.200 -91.000 TYR 355 0.840 33.921 -4.886 4.291 -99.200 -91.000 PHE 369 1.000 20.253 3.420 10.385 -99.200 -91.000 TRP 381 1.040 25.321 1.830 6.222 -99.200 -91.000 TRP6 381 1.020 23.321 2.870 6.936 -99.200 -91.000 TYR 382 0.840 31.811 8.207 1.459 -99.200 -91.000 TYR 384 0.840 26.939 9.794 -0.298 -99.200 -91.000