============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 83 rings ring int. center anis. iso. TRP 32 1.040 67.180 5.747 -22.019 -99.200 -91.000 TRP6 32 1.020 68.053 5.450 -19.838 -99.200 -91.000 PHE 33 1.000 58.633 6.065 -22.643 -99.200 -91.000 HIS 39 0.900 65.003 3.195 -12.324 -99.200 -91.000 PHE 40 1.000 59.442 12.057 -13.992 -99.200 -91.000 HIS 50 0.900 59.517 19.651 13.662 -99.200 -91.000 PHE 57 1.000 76.626 15.239 6.860 -99.200 -91.000 PHE 60 1.000 79.680 18.351 22.041 -99.200 -91.000 HIS 64 0.900 83.641 24.238 30.463 -99.200 -91.000 TYR 69 0.840 77.001 16.555 37.353 -99.200 -91.000 PHE 75 1.000 78.310 14.747 26.620 -99.200 -91.000 PHE 85 1.000 72.246 15.788 8.757 -99.200 -91.000 PHE 88 1.000 69.779 23.765 12.738 -99.200 -91.000 PHE 107 1.000 69.317 23.590 17.820 -99.200 -91.000 PHE 111 1.000 75.515 15.710 19.213 -99.200 -91.000 TYR 112 0.840 77.008 10.687 12.231 -99.200 -91.000 TRP 118 1.040 72.392 11.893 22.560 -99.200 -91.000 TRP6 118 1.020 73.577 13.856 23.154 -99.200 -91.000 PHE 128 1.000 55.037 20.324 21.050 -99.200 -91.000 TYR 129 0.840 52.015 24.300 20.487 -99.200 -91.000 PHE 136 1.000 53.009 15.393 17.796 -99.200 -91.000 HIS 141 0.900 44.277 14.590 12.867 -99.200 -91.000 TYR 156 0.840 37.447 22.974 12.184 -99.200 -91.000 TRP 158 1.040 43.691 30.463 17.989 -99.200 -91.000 TRP6 158 1.020 45.112 30.916 19.826 -99.200 -91.000 PHE 160 1.000 44.194 20.308 20.334 -99.200 -91.000 PHE 161 1.000 46.917 24.928 20.519 -99.200 -91.000 HIS 163 0.900 37.358 22.848 24.423 -99.200 -91.000 HIS 169 0.900 56.186 28.138 29.549 -99.200 -91.000 TYR 184 0.840 65.775 26.412 9.584 -99.200 -91.000 PHE 186 1.000 71.204 34.939 12.437 -99.200 -91.000 HIS 188 0.900 69.377 31.147 22.726 -99.200 -91.000 PHE 190 1.000 65.843 26.380 24.787 -99.200 -91.000 HIS 193 0.900 60.099 15.518 25.770 -99.200 -91.000 TYR 195 0.840 65.853 13.723 26.455 -99.200 -91.000 PHE 197 1.000 74.052 13.859 30.966 -99.200 -91.000 PHE 205 1.000 74.170 12.562 39.057 -99.200 -91.000 TRP 206 1.040 65.372 12.747 37.604 -99.200 -91.000 TRP6 206 1.020 64.810 10.959 36.160 -99.200 -91.000 PHE 209 1.000 70.621 16.436 27.100 -99.200 -91.000 HIS 210 0.900 68.738 24.813 29.237 -99.200 -91.000 PHE 211 1.000 72.338 21.289 22.197 -99.200 -91.000 PHE 241 1.000 74.549 25.254 -0.485 -99.200 -91.000 TYR 249 0.840 82.747 26.626 8.426 -99.200 -91.000 TRP 252 1.040 72.816 26.973 18.050 -99.200 -91.000 TRP6 252 1.020 73.241 26.770 15.734 -99.200 -91.000 TYR 269 0.840 59.816 22.365 40.367 -99.200 -91.000 PHE 272 1.000 60.392 13.252 36.247 -99.200 -91.000 TRP 278 1.040 63.702 20.854 35.773 -99.200 -91.000 TRP6 278 1.020 65.616 19.469 35.702 -99.200 -91.000 HIS 280 0.900 67.499 29.193 33.697 -99.200 -91.000 TYR 283 0.840 67.371 21.910 40.144 -99.200 -91.000 TYR 290 0.840 83.307 24.603 20.409 -99.200 -91.000 PHE 291 1.000 75.405 22.195 17.323 -99.200 -91.000 TYR 300 0.840 66.874 18.900 1.227 -99.200 -91.000 PHE 301 1.000 65.498 10.970 -1.833 -99.200 -91.000 PHE 309 1.000 68.000 14.189 12.732 -99.200 -91.000 PHE 320 1.000 64.851 6.223 26.418 -99.200 -91.000 PHE 331 1.000 54.190 3.100 18.368 -99.200 -91.000 TYR 333 0.840 60.213 11.519 16.952 -99.200 -91.000 HIS 337 0.900 62.739 7.702 12.070 -99.200 -91.000 TYR 339 0.840 53.706 5.164 5.602 -99.200 -91.000 HIS 345 0.900 65.262 3.367 9.584 -99.200 -91.000 HIS 346 0.900 70.335 -1.228 8.585 -99.200 -91.000 PHE 357 1.000 78.026 0.755 9.174 -99.200 -91.000 HIS 358 0.900 76.064 -2.836 14.910 -99.200 -91.000 TYR 360 0.840 68.691 -10.931 15.919 -99.200 -91.000 HIS 361 0.900 67.360 -5.195 14.166 -99.200 -91.000 TYR 378 0.840 70.723 -20.253 16.604 -99.200 -91.000 PHE 386 1.000 73.674 -12.252 15.814 -99.200 -91.000 PHE 392 1.000 78.612 -0.665 27.455 -99.200 -91.000 HIS 405 0.900 43.746 4.969 30.568 -99.200 -91.000 TRP 406 1.040 48.092 6.890 37.551 -99.200 -91.000 TRP6 406 1.020 47.186 7.029 39.732 -99.200 -91.000 HIS 408 0.900 47.285 16.593 31.694 -99.200 -91.000 TYR 414 0.840 46.059 23.645 33.698 -99.200 -91.000 PHE 415 1.000 45.729 29.426 34.361 -99.200 -91.000 TYR 422 0.840 51.724 39.694 29.539 -99.200 -91.000 HIS 430 0.900 53.554 42.663 27.687 -99.200 -91.000 PHE 434 1.000 48.386 42.436 24.531 -99.200 -91.000 PHE 456 1.000 45.613 34.137 25.271 -99.200 -91.000 HIS 460 0.900 49.397 40.899 34.074 -99.200 -91.000 TYR 463 0.840 48.974 36.760 27.327 -99.200 -91.000