============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. PHE 18 1.000 44.612 69.077 -9.624 -99.200 -91.000 PHE 29 1.000 40.519 53.868 -7.971 -99.200 -91.000 HIS 39 0.900 38.735 46.532 -1.741 -99.200 -91.000 PHE 46 1.000 53.771 43.362 -1.743 -99.200 -91.000 HIS 47 0.900 51.093 40.931 -6.214 -99.200 -91.000 PHE 52 1.000 65.036 47.455 -5.436 -99.200 -91.000 PHE 68 1.000 59.206 44.933 -19.890 -99.200 -91.000 PHE 75 1.000 56.944 36.514 -13.213 -99.200 -91.000 PHE 91 1.000 41.288 54.421 -16.668 -99.200 -91.000 HIS 95 0.900 44.374 60.350 -19.069 -99.200 -91.000 PHE 102 1.000 46.676 54.854 -14.356 -99.200 -91.000 PHE 105 1.000 47.202 60.456 -9.813 -99.200 -91.000 PHE 122 1.000 52.000 60.223 -8.009 -99.200 -91.000 PHE 123 1.000 57.974 62.384 -3.651 -99.200 -91.000 HIS 136 0.900 60.347 31.221 -8.205 -99.200 -91.000 PHE 142 1.000 52.440 29.063 -1.695 -99.200 -91.000 PHE 157 1.000 59.620 47.820 1.983 -99.200 -91.000 TRP 164 1.040 54.664 49.617 11.242 -99.200 -91.000 TRP6 164 1.020 56.739 50.789 11.249 -99.200 -91.000 HIS 169 0.900 46.822 41.213 3.197 -99.200 -91.000 PHE 186 1.000 42.971 38.890 2.315 -99.200 -91.000 PHE 193 1.000 44.453 52.017 5.888 -99.200 -91.000 PHE 197 1.000 45.017 41.992 8.125 -99.200 -91.000 PHE 198 1.000 47.133 45.393 11.358 -99.200 -91.000 PHE 208 1.000 39.793 25.540 6.518 -99.200 -91.000 HIS 232 0.900 47.011 30.879 12.219 -99.200 -91.000 TRP 244 1.040 48.646 41.032 13.329 -99.200 -91.000 TRP6 244 1.020 49.313 40.728 11.059 -99.200 -91.000 PHE 258 1.000 48.876 51.404 3.745 -99.200 -91.000 HIS 293 0.900 32.635 47.066 16.207 -99.200 -91.000 PHE 298 1.000 33.693 35.858 17.080 -99.200 -91.000 PHE 312 1.000 43.659 41.799 21.098 -99.200 -91.000