============================================================================= 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 4 1.000 33.589 43.835 26.132 -99.200 -91.000 PHE 8 1.000 34.753 44.651 16.124 -99.200 -91.000 TYR 17 0.840 36.531 49.175 13.237 -99.200 -91.000 PHE 20 1.000 32.070 46.929 20.546 -99.200 -91.000 PHE 30 1.000 36.805 50.306 34.432 -99.200 -91.000 PHE 34 1.000 52.833 44.947 30.557 -99.200 -91.000 HIS 75 0.900 47.206 34.598 12.458 -99.200 -91.000 PHE 77 1.000 54.721 40.762 10.901 -99.200 -91.000 PHE 84 1.000 61.350 40.329 4.050 -99.200 -91.000 PHE 90 1.000 59.664 39.452 9.190 -99.200 -91.000 TYR 98 0.840 46.788 42.340 20.917 -99.200 -91.000 HIS 135 0.900 48.815 45.645 6.897 -99.200 -91.000 HIS 143 0.900 57.548 57.394 14.333 -99.200 -91.000 PHE 147 1.000 61.014 59.766 20.436 -99.200 -91.000 HIS 153 0.900 64.962 50.597 25.730 -99.200 -91.000 TYR 166 0.840 45.130 54.796 5.493 -99.200 -91.000 HIS 170 0.900 45.274 60.267 4.581 -99.200 -91.000 TRP 177 1.040 37.352 53.157 2.133 -99.200 -91.000 TRP6 177 1.020 39.614 53.284 1.414 -99.200 -91.000 PHE 186 1.000 33.436 40.235 13.498 -99.200 -91.000 TYR 204 0.840 48.876 47.535 22.623 -99.200 -91.000 PHE 207 1.000 48.086 52.132 25.630 -99.200 -91.000 TRP 232 1.040 38.730 58.652 -1.440 -99.200 -91.000 TRP6 232 1.020 38.807 59.063 0.888 -99.200 -91.000 TRP 239 1.040 42.402 55.992 -2.826 -99.200 -91.000 TRP6 239 1.020 43.800 54.103 -2.555 -99.200 -91.000 HIS 242 0.900 50.838 61.789 5.036 -99.200 -91.000 TRP 243 1.040 55.832 58.391 8.626 -99.200 -91.000 TRP6 243 1.020 54.428 57.686 10.388 -99.200 -91.000 HIS 247 0.900 65.794 56.920 2.024 -99.200 -91.000 HIS 256 0.900 44.803 48.768 5.657 -99.200 -91.000 PHE 257 1.000 41.489 44.527 5.775 -99.200 -91.000 HIS 263 0.900 48.583 41.377 -5.028 -99.200 -91.000 TRP 274 1.040 64.277 52.166 1.939 -99.200 -91.000 TRP6 274 1.020 64.113 51.592 4.219 -99.200 -91.000