============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 93 rings ring int. center anis. iso. PHE 4 1.000 47.308 39.189 47.419 -99.200 -91.000 PHE 8 1.000 49.226 35.111 46.454 -99.200 -91.000 TRP 10 1.040 49.811 37.470 41.967 -99.200 -91.000 TRP6 10 1.020 47.727 37.980 42.937 -99.200 -91.000 TYR 17 0.840 34.752 16.558 27.223 -99.200 -91.000 TRP 33 1.040 32.204 15.213 32.003 -99.200 -91.000 TRP6 33 1.020 30.279 16.544 31.703 -99.200 -91.000 HIS 34 0.900 33.368 11.243 22.538 -99.200 -91.000 PHE 36 1.000 26.161 13.512 31.439 -99.200 -91.000 HIS 38 0.900 29.562 13.180 20.937 -99.200 -91.000 HIS 55 0.900 45.415 24.296 25.530 -99.200 -91.000 TYR 56 0.840 45.411 16.815 20.798 -99.200 -91.000 TRP 59 1.040 50.274 22.666 21.757 -99.200 -91.000 TRP6 59 1.020 52.542 23.157 22.259 -99.200 -91.000 TYR 74 0.840 47.681 26.313 31.739 -99.200 -91.000 PHE 76 1.000 49.228 21.351 32.612 -99.200 -91.000 TRP 80 1.040 43.031 7.340 33.940 -99.200 -91.000 TRP6 80 1.020 41.882 7.093 35.994 -99.200 -91.000 PHE 98 1.000 47.770 18.228 24.373 -99.200 -91.000 TYR 99 0.840 47.932 16.348 28.695 -99.200 -91.000 PHE 114 1.000 50.495 24.977 41.742 -99.200 -91.000 TYR 118 0.840 38.570 12.068 37.649 -99.200 -91.000 HIS 119 0.900 38.950 20.192 36.496 -99.200 -91.000 TRP 120 1.040 35.269 17.184 37.627 -99.200 -91.000 TRP6 120 1.020 33.642 18.891 37.391 -99.200 -91.000 PHE 124 1.000 31.784 4.180 27.749 -99.200 -91.000 TRP 132 1.040 35.526 8.486 39.955 -99.200 -91.000 TRP6 132 1.020 37.726 8.402 40.882 -99.200 -91.000 TRP 140 1.040 40.987 -0.069 38.171 -99.200 -91.000 TRP6 140 1.020 38.645 0.258 38.061 -99.200 -91.000 PHE 141 1.000 43.598 9.356 40.962 -99.200 -91.000 TYR 144 0.840 45.714 9.430 35.244 -99.200 -91.000 PHE 149 1.000 52.338 10.996 41.168 -99.200 -91.000 PHE 152 1.000 53.637 14.061 31.748 -99.200 -91.000 TRP 159 1.040 52.926 16.316 40.512 -99.200 -91.000 TRP6 159 1.020 52.343 15.211 38.487 -99.200 -91.000 TRP 166 1.040 29.432 17.676 47.612 -99.200 -91.000 TRP6 166 1.020 28.126 18.884 46.022 -99.200 -91.000 HIS 173 0.900 29.376 8.861 40.295 -99.200 -91.000 TYR 175 0.840 22.686 17.094 43.512 -99.200 -91.000 HIS 178 0.900 28.770 18.329 36.504 -99.200 -91.000 TYR 186 0.840 21.593 2.975 49.895 -99.200 -91.000 PHE 189 1.000 26.777 10.433 50.874 -99.200 -91.000 HIS 193 0.900 35.414 4.836 52.326 -99.200 -91.000 HIS 199 0.900 44.175 12.844 48.373 -99.200 -91.000 PHE 206 1.000 54.244 13.987 44.581 -99.200 -91.000 PHE 219 1.000 39.152 19.111 49.537 -99.200 -91.000 TYR 223 0.840 29.962 33.531 54.015 -99.200 -91.000 PHE 224 1.000 26.775 26.116 51.520 -99.200 -91.000 PHE 234 1.000 23.699 18.074 55.397 -99.200 -91.000 HIS 236 0.900 32.340 24.498 56.566 -99.200 -91.000 PHE 238 1.000 26.388 16.397 51.051 -99.200 -91.000 TYR 241 0.840 37.196 23.426 54.686 -99.200 -91.000 PHE 244 1.000 35.490 14.812 49.352 -99.200 -91.000 TYR 249 0.840 44.752 18.015 57.389 -99.200 -91.000 TYR 253 0.840 33.457 9.738 54.979 -99.200 -91.000 PHE 260 1.000 21.774 13.201 53.449 -99.200 -91.000 TYR 264 0.840 21.869 7.280 52.079 -99.200 -91.000 TYR 269 0.840 32.771 5.022 57.726 -99.200 -91.000 PHE 282 1.000 48.897 21.752 46.755 -99.200 -91.000 TYR 287 0.840 33.453 31.933 47.717 -99.200 -91.000 TYR 288 0.840 34.010 29.178 40.599 -99.200 -91.000 HIS 291 0.900 24.790 28.769 46.898 -99.200 -91.000 PHE 295 1.000 14.477 21.032 59.152 -99.200 -91.000 PHE 302 1.000 21.377 25.773 47.933 -99.200 -91.000 TRP 314 1.040 26.513 29.658 40.401 -99.200 -91.000 TRP6 314 1.020 28.624 28.919 39.604 -99.200 -91.000 TYR 322 0.840 38.062 37.187 56.635 -99.200 -91.000 TRP 323 1.040 32.904 31.786 57.284 -99.200 -91.000 TRP6 323 1.020 32.543 29.528 56.612 -99.200 -91.000 TYR 332 0.840 39.311 19.869 58.831 -99.200 -91.000 TYR 338 0.840 49.321 26.911 46.277 -99.200 -91.000 PHE 346 1.000 29.813 38.892 35.668 -99.200 -91.000 HIS 357 0.900 35.458 48.077 26.470 -99.200 -91.000 TYR 364 0.840 33.332 36.685 41.173 -99.200 -91.000 HIS 368 0.900 34.766 37.083 44.775 -99.200 -91.000 TRP 373 1.040 46.479 42.350 51.209 -99.200 -91.000 TRP6 373 1.020 45.625 43.866 52.812 -99.200 -91.000 TYR 385 0.840 42.584 34.795 42.967 -99.200 -91.000 PHE 386 1.000 46.921 28.380 40.345 -99.200 -91.000 TRP 388 1.040 36.817 28.030 35.437 -99.200 -91.000 TRP6 388 1.020 38.041 26.064 34.957 -99.200 -91.000 PHE 394 1.000 31.279 20.591 27.455 -99.200 -91.000 TRP 396 1.040 32.493 21.152 33.766 -99.200 -91.000 TRP6 396 1.020 33.903 19.453 32.886 -99.200 -91.000 TYR 400 0.840 31.630 24.585 23.643 -99.200 -91.000 PHE 404 1.000 32.411 30.350 35.102 -99.200 -91.000 TYR 408 0.840 34.090 36.538 22.999 -99.200 -91.000 TYR 411 0.840 33.455 28.849 22.236 -99.200 -91.000 TYR 423 0.840 44.371 43.573 27.365 -99.200 -91.000 TRP 424 1.040 41.802 44.884 37.408 -99.200 -91.000 TRP6 424 1.020 41.616 42.933 38.750 -99.200 -91.000 TYR 425 0.840 44.978 37.347 37.405 -99.200 -91.000