============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. PHE 8 1.000 39.029 21.067 2.500 -99.200 -91.000 PHE 20 1.000 50.261 30.238 -9.962 -99.200 -91.000 TYR 21 0.840 46.008 23.130 -14.248 -99.200 -91.000 PHE 22 1.000 45.534 31.840 -13.658 -99.200 -91.000 TYR 30 0.840 38.919 31.410 -4.885 -99.200 -91.000 HIS 39 0.900 43.652 19.317 -11.398 -99.200 -91.000 PHE 48 1.000 41.428 25.247 3.420 -99.200 -91.000 TYR 50 0.840 45.953 28.963 0.210 -99.200 -91.000 PHE 70 1.000 41.646 22.763 17.268 -99.200 -91.000 TRP 72 1.040 50.297 18.880 15.854 -99.200 -91.000 TRP6 72 1.020 50.781 19.909 17.918 -99.200 -91.000 PHE 85 1.000 53.602 36.576 10.593 -99.200 -91.000 TRP 109 1.040 53.888 36.212 23.604 -99.200 -91.000 TRP6 109 1.020 53.737 37.525 21.649 -99.200 -91.000 TYR 117 0.840 46.082 19.756 17.102 -99.200 -91.000 TRP 129 1.040 42.954 37.165 12.157 -99.200 -91.000 TRP6 129 1.020 44.705 38.488 13.041 -99.200 -91.000 TYR 134 0.840 41.988 27.746 24.311 -99.200 -91.000 PHE 138 1.000 46.788 19.827 22.408 -99.200 -91.000 TYR 146 0.840 49.429 2.089 25.055 -99.200 -91.000 TRP 153 1.040 58.347 7.958 24.837 -99.200 -91.000 TRP6 153 1.020 58.505 6.920 22.727 -99.200 -91.000 TYR 158 0.840 48.011 20.370 26.001 -99.200 -91.000 PHE 166 1.000 47.606 20.865 32.365 -99.200 -91.000 TYR 168 0.840 49.674 15.190 20.936 -99.200 -91.000 PHE 176 1.000 50.823 18.986 35.615 -99.200 -91.000 HIS 178 0.900 53.448 17.318 39.538 -99.200 -91.000 TYR 183 0.840 67.150 22.146 35.496 -99.200 -91.000 PHE 199 1.000 48.807 5.114 33.871 -99.200 -91.000 PHE 215 1.000 77.646 10.210 39.441 -99.200 -91.000 TYR 226 0.840 73.202 -10.686 29.134 -99.200 -91.000 PHE 233 1.000 63.435 -12.057 31.869 -99.200 -91.000 PHE 248 1.000 76.117 -11.407 33.235 -99.200 -91.000 PHE 255 1.000 74.550 -12.520 38.672 -99.200 -91.000 PHE 272 1.000 58.109 -16.109 36.424 -99.200 -91.000