============================================================================= 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 -15.692 23.776 19.329 -99.200 -91.000 PHE 8 1.000 -11.659 25.716 18.293 -99.200 -91.000 TRP 10 1.040 -14.011 26.155 13.809 -99.200 -91.000 TRP6 10 1.020 -14.585 24.057 14.746 -99.200 -91.000 TYR 17 0.840 6.748 11.195 -1.026 -99.200 -91.000 TRP 33 1.040 8.259 8.598 3.757 -99.200 -91.000 TRP6 33 1.020 6.887 6.700 3.426 -99.200 -91.000 HIS 34 0.900 12.089 9.787 -5.770 -99.200 -91.000 PHE 36 1.000 9.947 2.542 3.202 -99.200 -91.000 HIS 38 0.900 10.147 6.017 -7.360 -99.200 -91.000 HIS 55 0.900 -1.099 21.787 -2.744 -99.200 -91.000 TYR 56 0.840 6.473 21.860 -7.525 -99.200 -91.000 TRP 59 1.040 0.545 26.664 -6.454 -99.200 -91.000 TRP6 59 1.020 0.065 28.903 -5.891 -99.200 -91.000 TYR 74 0.840 -2.969 24.050 3.472 -99.200 -91.000 PHE 76 1.000 1.948 25.592 4.355 -99.200 -91.000 TRP 80 1.040 15.966 19.449 5.639 -99.200 -91.000 TRP6 80 1.020 16.218 18.332 7.703 -99.200 -91.000 PHE 98 1.000 4.981 24.196 -3.984 -99.200 -91.000 TYR 99 0.840 6.989 24.368 0.428 -99.200 -91.000 PHE 114 1.000 -1.632 27.062 13.548 -99.200 -91.000 TYR 118 0.840 11.208 14.994 9.366 -99.200 -91.000 HIS 119 0.900 3.058 15.292 8.207 -99.200 -91.000 TRP 120 1.040 6.189 11.699 9.393 -99.200 -91.000 TRP6 120 1.020 4.543 10.026 9.130 -99.200 -91.000 PHE 124 1.000 19.111 8.296 -0.494 -99.200 -91.000 TRP 132 1.040 14.885 12.004 11.686 -99.200 -91.000 TRP6 132 1.020 15.012 14.178 12.651 -99.200 -91.000 TRP 140 1.040 23.459 17.431 9.876 -99.200 -91.000 TRP6 140 1.020 23.111 15.077 9.753 -99.200 -91.000 PHE 141 1.000 14.034 20.097 12.733 -99.200 -91.000 TYR 144 0.840 13.941 22.143 6.945 -99.200 -91.000 PHE 149 1.000 12.307 28.759 12.864 -99.200 -91.000 PHE 152 1.000 9.260 30.203 3.484 -99.200 -91.000 TRP 159 1.040 7.036 29.375 12.192 -99.200 -91.000 TRP6 159 1.020 8.036 28.739 10.144 -99.200 -91.000 TRP 166 1.040 5.822 5.819 19.396 -99.200 -91.000 TRP6 166 1.020 4.638 4.468 17.842 -99.200 -91.000 HIS 173 0.900 14.586 5.761 12.065 -99.200 -91.000 TYR 175 0.840 6.345 -0.783 15.255 -99.200 -91.000 HIS 178 0.900 5.087 5.113 8.258 -99.200 -91.000 TYR 186 0.840 20.543 -1.902 21.702 -99.200 -91.000 PHE 189 1.000 13.049 3.187 22.585 -99.200 -91.000 HIS 193 0.900 18.595 11.881 24.045 -99.200 -91.000 HIS 199 0.900 10.551 20.587 20.164 -99.200 -91.000 PHE 206 1.000 9.383 30.663 16.303 -99.200 -91.000 PHE 219 1.000 4.334 15.586 21.251 -99.200 -91.000 TYR 223 0.840 -10.003 6.494 26.007 -99.200 -91.000 PHE 224 1.000 -2.578 3.311 23.328 -99.200 -91.000 PHE 235 1.000 5.462 0.219 27.045 -99.200 -91.000 HIS 237 0.900 -1.025 8.749 28.439 -99.200 -91.000 PHE 239 1.000 7.031 2.795 22.811 -99.200 -91.000 TYR 242 0.840 -0.089 13.693 26.482 -99.200 -91.000 PHE 245 1.000 8.556 11.944 21.119 -99.200 -91.000 TYR 250 0.840 5.422 21.209 29.102 -99.200 -91.000 TYR 254 0.840 13.742 9.951 26.721 -99.200 -91.000 PHE 261 1.000 10.172 -1.604 25.322 -99.200 -91.000 TYR 265 0.840 16.171 -1.644 23.851 -99.200 -91.000 TYR 270 0.840 18.448 9.241 29.467 -99.200 -91.000 PHE 283 1.000 1.664 25.178 18.462 -99.200 -91.000 TYR 288 0.840 -8.458 9.901 19.572 -99.200 -91.000 TYR 289 0.840 -5.794 10.373 12.441 -99.200 -91.000 HIS 292 0.900 -5.306 1.491 18.825 -99.200 -91.000 PHE 296 1.000 2.462 -9.016 30.837 -99.200 -91.000 PHE 303 1.000 -2.315 -2.159 19.678 -99.200 -91.000 TRP 315 1.040 -6.190 3.029 12.204 -99.200 -91.000 TRP6 315 1.020 -5.441 5.127 11.419 -99.200 -91.000 TYR 323 0.840 -13.775 14.623 28.478 -99.200 -91.000 TRP 324 1.040 -8.260 9.313 29.071 -99.200 -91.000 TRP6 324 1.020 -6.022 8.925 28.387 -99.200 -91.000 TYR 333 0.840 3.566 15.785 30.619 -99.200 -91.000 TYR 339 0.840 -3.491 25.799 18.128 -99.200 -91.000 PHE 347 1.000 -15.505 6.222 7.534 -99.200 -91.000 HIS 358 0.900 -24.696 12.046 -1.660 -99.200 -91.000 TYR 365 0.840 -13.332 9.861 13.054 -99.200 -91.000 HIS 369 0.900 -13.658 11.295 16.684 -99.200 -91.000 TRP 374 1.040 -18.831 23.054 23.053 -99.200 -91.000 TRP6 374 1.020 -20.365 22.216 24.637 -99.200 -91.000 TYR 386 0.840 -11.412 19.125 14.778 -99.200 -91.000 PHE 387 1.000 -4.894 23.397 12.158 -99.200 -91.000 TRP 389 1.040 -4.626 13.370 7.269 -99.200 -91.000 TRP6 389 1.020 -2.636 14.583 6.825 -99.200 -91.000 PHE 395 1.000 2.737 7.632 -0.740 -99.200 -91.000 TRP 397 1.040 2.271 8.928 5.555 -99.200 -91.000 TRP6 397 1.020 3.960 10.299 4.586 -99.200 -91.000 TYR 401 0.840 -1.230 7.953 -4.506 -99.200 -91.000 PHE 405 1.000 -6.854 8.730 6.767 -99.200 -91.000 TYR 409 0.840 -13.248 10.522 -5.149 -99.200 -91.000 TYR 412 0.840 -5.461 9.952 -6.037 -99.200 -91.000 TYR 424 0.840 -20.116 20.848 -0.868 -99.200 -91.000 TRP 425 1.040 -21.486 18.331 9.237 -99.200 -91.000 TRP6 425 1.020 -19.574 18.162 10.638 -99.200 -91.000 TYR 426 0.840 -13.854 21.557 9.326 -99.200 -91.000