============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 58 rings ring int. center anis. iso. HIS 8 0.900 39.601 28.763 17.592 -99.200 -91.000 PHE 9 1.000 43.151 36.396 19.992 -99.200 -91.000 PHE 11 1.000 48.375 36.714 14.359 -99.200 -91.000 TRP 14 1.040 47.548 36.674 3.739 -99.200 -91.000 TRP6 14 1.020 46.518 34.608 4.304 -99.200 -91.000 TRP 18 1.040 52.648 43.336 2.014 -99.200 -91.000 TRP6 18 1.020 52.751 45.554 2.864 -99.200 -91.000 PHE 24 1.000 51.081 54.751 -6.308 -99.200 -91.000 HIS 39 0.900 59.975 26.658 15.065 -99.200 -91.000 TYR 47 0.840 43.691 26.862 17.935 -99.200 -91.000 PHE 51 1.000 49.127 26.423 4.078 -99.200 -91.000 HIS 52 0.900 46.518 33.646 0.182 -99.200 -91.000 PHE 59 1.000 51.251 29.235 -11.090 -99.200 -91.000 PHE 73 1.000 53.741 25.442 7.233 -99.200 -91.000 PHE 92 1.000 45.408 36.547 -4.439 -99.200 -91.000 HIS 94 0.900 51.096 32.662 -13.738 -99.200 -91.000 PHE 97 1.000 45.000 31.875 -11.553 -99.200 -91.000 PHE 102 1.000 36.206 28.741 -8.682 -99.200 -91.000 PHE 112 1.000 46.568 26.624 -13.902 -99.200 -91.000 HIS 119 0.900 45.254 18.902 -8.633 -99.200 -91.000 PHE 132 1.000 39.879 25.415 -0.451 -99.200 -91.000 TRP 135 1.040 39.343 38.413 -1.908 -99.200 -91.000 TRP6 135 1.020 41.378 39.175 -2.853 -99.200 -91.000 TYR 143 0.840 37.502 49.432 -18.823 -99.200 -91.000 TYR 166 0.840 37.846 16.532 -4.901 -99.200 -91.000 TYR 172 0.840 39.152 15.563 1.103 -99.200 -91.000 PHE 190 1.000 31.583 39.581 -11.837 -99.200 -91.000 HIS 196 0.900 25.725 42.611 -3.108 -99.200 -91.000 PHE 200 1.000 27.502 32.444 -5.905 -99.200 -91.000 HIS 206 0.900 26.531 19.878 -4.000 -99.200 -91.000 HIS 218 0.900 38.050 42.186 2.010 -99.200 -91.000 PHE 226 1.000 33.356 42.841 10.108 -99.200 -91.000 HIS 228 0.900 23.845 47.827 11.934 -99.200 -91.000 TRP 235 1.040 18.261 36.444 11.886 -99.200 -91.000 TRP6 235 1.020 17.357 36.636 9.708 -99.200 -91.000 PHE 240 1.000 29.726 27.872 6.984 -99.200 -91.000 HIS 241 0.900 38.560 31.936 8.929 -99.200 -91.000 TYR 252 0.840 45.585 52.882 0.802 -99.200 -91.000 PHE 258 1.000 39.386 43.829 15.828 -99.200 -91.000 HIS 260 0.900 46.985 49.767 15.581 -99.200 -91.000 PHE 267 1.000 32.984 48.429 23.553 -99.200 -91.000 PHE 268 1.000 28.981 49.292 20.453 -99.200 -91.000 PHE 277 1.000 23.226 38.454 17.582 -99.200 -91.000 TYR 284 0.840 33.294 33.079 14.341 -99.200 -91.000 HIS 289 0.900 43.008 34.491 9.062 -99.200 -91.000 PHE 290 1.000 43.533 39.170 15.377 -99.200 -91.000 TYR 292 0.840 48.867 42.171 10.931 -99.200 -91.000 TYR 300 0.840 60.924 40.582 8.950 -99.200 -91.000 TRP 304 1.040 58.737 39.058 14.365 -99.200 -91.000 TRP6 304 1.020 57.302 37.439 13.403 -99.200 -91.000 TYR 314 0.840 38.905 39.361 19.724 -99.200 -91.000 PHE 324 1.000 28.249 48.288 26.516 -99.200 -91.000 PHE 340 1.000 17.670 43.876 28.160 -99.200 -91.000 PHE 363 1.000 -4.549 51.456 11.374 -99.200 -91.000 PHE 366 1.000 -0.202 53.241 18.896 -99.200 -91.000 PHE 376 1.000 12.210 54.599 20.984 -99.200 -91.000 PHE 378 1.000 17.498 53.868 20.580 -99.200 -91.000 HIS 388 0.900 31.385 50.057 31.328 -99.200 -91.000