============================================================================= 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 -14.604 24.328 18.537 -99.200 -91.000 PHE 8 1.000 -10.481 26.156 17.654 -99.200 -91.000 TRP 10 1.040 -12.752 26.885 13.044 -99.200 -91.000 TRP6 10 1.020 -13.332 24.793 14.015 -99.200 -91.000 TYR 17 0.840 8.157 11.614 -1.196 -99.200 -91.000 TRP 33 1.040 9.453 9.018 3.615 -99.200 -91.000 TRP6 33 1.020 8.081 7.107 3.312 -99.200 -91.000 HIS 34 0.900 13.512 9.947 -5.831 -99.200 -91.000 PHE 36 1.000 10.936 2.891 3.204 -99.200 -91.000 HIS 38 0.900 11.638 6.202 -7.365 -99.200 -91.000 HIS 55 0.900 0.584 22.349 -3.284 -99.200 -91.000 TYR 56 0.840 8.399 22.195 -7.872 -99.200 -91.000 TRP 59 1.040 2.493 27.075 -6.991 -99.200 -91.000 TRP6 59 1.020 2.069 29.363 -6.491 -99.200 -91.000 TYR 74 0.840 -1.468 24.740 2.994 -99.200 -91.000 PHE 76 1.000 3.521 26.071 3.840 -99.200 -91.000 TRP 80 1.040 17.356 19.758 5.462 -99.200 -91.000 TRP6 80 1.020 17.536 18.692 7.585 -99.200 -91.000 PHE 98 1.000 6.791 24.637 -4.442 -99.200 -91.000 TYR 99 0.840 8.668 24.822 0.001 -99.200 -91.000 PHE 114 1.000 -0.259 27.707 13.070 -99.200 -91.000 TYR 118 0.840 12.458 15.448 9.168 -99.200 -91.000 HIS 119 0.900 4.343 15.875 7.917 -99.200 -91.000 TRP 120 1.040 7.416 12.180 9.240 -99.200 -91.000 TRP6 120 1.020 5.622 10.649 9.006 -99.200 -91.000 PHE 124 1.000 20.331 8.319 -0.446 -99.200 -91.000 TRP 132 1.040 16.060 12.367 11.598 -99.200 -91.000 TRP6 132 1.020 16.138 14.574 12.470 -99.200 -91.000 TRP 140 1.040 24.688 17.751 9.787 -99.200 -91.000 TRP6 140 1.020 24.318 15.404 9.710 -99.200 -91.000 PHE 141 1.000 15.327 20.500 12.523 -99.200 -91.000 TYR 144 0.840 15.406 22.483 6.658 -99.200 -91.000 PHE 149 1.000 13.625 29.129 12.503 -99.200 -91.000 PHE 152 1.000 10.957 30.430 3.114 -99.200 -91.000 TRP 159 1.040 8.337 29.863 11.780 -99.200 -91.000 TRP6 159 1.020 9.479 29.194 9.803 -99.200 -91.000 TRP 166 1.040 6.849 6.453 19.277 -99.200 -91.000 TRP6 166 1.020 5.654 5.124 17.693 -99.200 -91.000 HIS 173 0.900 15.833 6.120 12.111 -99.200 -91.000 TYR 175 0.840 7.478 -0.216 15.454 -99.200 -91.000 HIS 178 0.900 6.249 5.700 8.197 -99.200 -91.000 TYR 186 0.840 21.496 -1.380 21.834 -99.200 -91.000 PHE 189 1.000 14.088 3.800 22.724 -99.200 -91.000 HIS 193 0.900 19.540 12.388 24.024 -99.200 -91.000 HIS 199 0.900 11.749 21.173 19.941 -99.200 -91.000 PHE 206 1.000 10.651 31.034 15.996 -99.200 -91.000 PHE 219 1.000 5.556 16.206 21.050 -99.200 -91.000 TYR 223 0.840 -9.063 6.885 25.445 -99.200 -91.000 PHE 224 1.000 -1.703 3.843 23.019 -99.200 -91.000 PHE 239 1.000 6.358 0.808 26.965 -99.200 -91.000 HIS 241 0.900 -0.150 9.307 28.045 -99.200 -91.000 PHE 243 1.000 8.139 3.412 22.624 -99.200 -91.000 TYR 246 0.840 0.857 14.149 26.233 -99.200 -91.000 PHE 249 1.000 9.686 12.482 21.039 -99.200 -91.000 TYR 254 0.840 6.277 21.794 28.786 -99.200 -91.000 TYR 258 0.840 14.677 10.486 26.670 -99.200 -91.000 PHE 265 1.000 11.109 -0.842 25.500 -99.200 -91.000 TYR 269 0.840 17.099 -1.182 24.118 -99.200 -91.000 TYR 274 0.840 19.302 9.897 29.479 -99.200 -91.000 PHE 287 1.000 2.887 25.841 18.052 -99.200 -91.000 TYR 292 0.840 -7.450 10.592 19.024 -99.200 -91.000 TYR 293 0.840 -4.654 10.996 11.975 -99.200 -91.000 HIS 296 0.900 -4.374 1.976 18.600 -99.200 -91.000 PHE 300 1.000 3.000 -8.506 30.699 -99.200 -91.000 PHE 309 1.000 -1.457 -1.815 19.825 -99.200 -91.000 TRP 321 1.040 -5.233 3.425 11.505 -99.200 -91.000 TRP6 321 1.020 -4.543 5.577 10.790 -99.200 -91.000 TYR 329 0.840 -12.899 15.034 27.824 -99.200 -91.000 TRP 330 1.040 -7.609 9.739 28.567 -99.200 -91.000 TRP6 330 1.020 -5.299 9.421 28.100 -99.200 -91.000 TYR 339 0.840 4.452 16.363 30.341 -99.200 -91.000 TYR 345 0.840 -2.340 26.325 17.569 -99.200 -91.000 PHE 353 1.000 -14.398 6.878 6.951 -99.200 -91.000 HIS 364 0.900 -22.790 12.829 -2.993 -99.200 -91.000 TYR 371 0.840 -12.134 10.431 12.347 -99.200 -91.000 HIS 375 0.900 -12.456 11.805 16.026 -99.200 -91.000 TRP 380 1.040 -17.806 23.560 22.221 -99.200 -91.000 TRP6 380 1.020 -19.354 22.835 23.877 -99.200 -91.000 TYR 392 0.840 -10.198 19.647 14.012 -99.200 -91.000 PHE 393 1.000 -3.644 24.078 11.721 -99.200 -91.000 TRP 395 1.040 -3.417 13.973 6.679 -99.200 -91.000 TRP6 395 1.020 -1.420 15.199 6.310 -99.200 -91.000 PHE 401 1.000 4.007 8.061 -1.088 -99.200 -91.000 TRP 403 1.040 3.474 9.423 5.236 -99.200 -91.000 TRP6 403 1.020 5.269 10.721 4.367 -99.200 -91.000 TYR 407 0.840 0.220 8.578 -4.809 -99.200 -91.000 PHE 411 1.000 -5.745 9.450 6.305 -99.200 -91.000 TYR 415 0.840 -11.640 11.220 -5.887 -99.200 -91.000 TYR 418 0.840 -3.857 10.613 -6.513 -99.200 -91.000 TYR 430 0.840 -18.932 21.441 -1.721 -99.200 -91.000 TRP 431 1.040 -20.045 18.973 8.407 -99.200 -91.000 TRP6 431 1.020 -18.134 18.765 9.787 -99.200 -91.000 TYR 432 0.840 -12.550 22.203 8.578 -99.200 -91.000