============================================================================= 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 5 1.000 -4.355 -16.315 4.276 -99.200 -91.000 PHE 9 1.000 -2.710 -20.255 2.574 -99.200 -91.000 TRP 11 1.040 -2.638 -17.509 -1.882 -99.200 -91.000 TRP6 11 1.020 -4.656 -17.032 -0.730 -99.200 -91.000 TYR 18 0.840 -19.959 -36.146 -17.040 -99.200 -91.000 TRP 34 1.040 -21.892 -38.091 -12.073 -99.200 -91.000 TRP6 34 1.020 -23.801 -36.715 -11.879 -99.200 -91.000 HIS 35 0.900 -22.245 -40.873 -22.115 -99.200 -91.000 PHE 37 1.000 -27.959 -39.539 -12.036 -99.200 -91.000 HIS 39 0.900 -25.993 -38.713 -22.798 -99.200 -91.000 HIS 56 0.900 -9.511 -28.265 -19.148 -99.200 -91.000 TYR 57 0.840 -10.264 -35.132 -25.040 -99.200 -91.000 TRP 60 1.040 -5.356 -29.329 -23.759 -99.200 -91.000 TRP6 60 1.020 -3.014 -29.064 -23.535 -99.200 -91.000 TYR 75 0.840 -6.387 -27.100 -13.013 -99.200 -91.000 PHE 77 1.000 -4.878 -32.204 -13.190 -99.200 -91.000 TRP 81 1.040 -11.116 -46.222 -12.698 -99.200 -91.000 TRP6 81 1.020 -11.881 -46.723 -10.500 -99.200 -91.000 PHE 99 1.000 -7.392 -34.000 -21.519 -99.200 -91.000 TYR 100 0.840 -6.705 -36.725 -17.496 -99.200 -91.000 PHE 115 1.000 -2.303 -29.792 -3.677 -99.200 -91.000 TYR 119 0.840 -14.932 -41.917 -7.732 -99.200 -91.000 HIS 120 0.900 -14.406 -33.689 -8.006 -99.200 -91.000 TRP 121 1.040 -18.039 -36.832 -6.670 -99.200 -91.000 TRP6 121 1.020 -19.627 -35.077 -6.525 -99.200 -91.000 PHE 125 1.000 -23.162 -48.447 -17.525 -99.200 -91.000 TRP 133 1.040 -17.700 -45.794 -5.550 -99.200 -91.000 TRP6 133 1.020 -15.446 -46.026 -4.877 -99.200 -91.000 TRP 141 1.040 -12.712 -54.030 -9.239 -99.200 -91.000 TRP6 141 1.020 -15.059 -53.725 -8.970 -99.200 -91.000 PHE 142 1.000 -9.533 -45.167 -5.558 -99.200 -91.000 TYR 145 0.840 -8.153 -44.423 -11.518 -99.200 -91.000 PHE 150 1.000 -0.784 -43.320 -6.414 -99.200 -91.000 PHE 153 1.000 -0.833 -39.573 -15.511 -99.200 -91.000 TRP 160 1.040 -0.226 -38.062 -6.440 -99.200 -91.000 TRP6 160 1.020 -1.184 -38.866 -8.445 -99.200 -91.000 TRP 167 1.040 -22.537 -37.722 4.046 -99.200 -91.000 TRP6 167 1.020 -24.091 -36.348 2.898 -99.200 -91.000 HIS 174 0.900 -23.789 -45.512 -4.236 -99.200 -91.000 TYR 176 0.840 -29.795 -37.734 0.798 -99.200 -91.000 HIS 179 0.900 -24.582 -35.690 -6.718 -99.200 -91.000 TYR 187 0.840 -30.292 -52.607 5.392 -99.200 -91.000 PHE 190 1.000 -24.969 -45.411 6.727 -99.200 -91.000 HIS 194 0.900 -16.218 -50.936 6.229 -99.200 -91.000 HIS 200 0.900 -7.845 -42.748 2.290 -99.200 -91.000 PHE 207 1.000 1.502 -40.896 -2.838 -99.200 -91.000 PHE 219 1.000 -12.646 -36.660 4.797 -99.200 -91.000 TYR 223 0.840 -21.032 -22.886 12.428 -99.200 -91.000 PHE 224 1.000 -24.476 -29.767 9.340 -99.200 -91.000 PHE 239 1.000 -27.116 -38.415 12.583 -99.200 -91.000 HIS 241 0.900 -18.433 -32.093 13.438 -99.200 -91.000 PHE 243 1.000 -25.254 -39.307 7.544 -99.200 -91.000 TYR 246 0.840 -13.843 -32.895 10.740 -99.200 -91.000 PHE 249 1.000 -16.481 -40.788 4.576 -99.200 -91.000 TYR 254 0.840 -6.153 -38.612 11.582 -99.200 -91.000 TYR 258 0.840 -17.826 -46.566 9.723 -99.200 -91.000 PHE 265 1.000 -29.227 -42.977 10.421 -99.200 -91.000 TYR 269 0.840 -29.732 -48.565 8.178 -99.200 -91.000 TYR 274 0.840 -18.220 -51.596 11.802 -99.200 -91.000 PHE 287 1.000 -3.234 -33.652 1.082 -99.200 -91.000 TYR 292 0.840 -18.213 -23.520 5.333 -99.200 -91.000 TYR 293 0.840 -18.724 -25.343 -2.019 -99.200 -91.000 HIS 296 0.900 -26.796 -26.574 5.343 -99.200 -91.000 PHE 300 1.000 -35.738 -35.406 18.627 -99.200 -91.000 PHE 308 1.000 -30.409 -30.006 6.700 -99.200 -91.000 TRP 320 1.040 -26.082 -24.847 -1.342 -99.200 -91.000 TRP6 320 1.020 -24.052 -25.387 -2.443 -99.200 -91.000 TYR 328 0.840 -12.610 -19.551 14.285 -99.200 -91.000 TRP 329 1.040 -17.910 -24.781 14.910 -99.200 -91.000 TRP6 329 1.020 -18.217 -26.988 14.100 -99.200 -91.000 TYR 338 0.840 -11.332 -37.085 14.072 -99.200 -91.000 TYR 344 0.840 -2.757 -28.437 1.324 -99.200 -91.000 PHE 352 1.000 -23.380 -14.899 -5.229 -99.200 -91.000 HIS 363 0.900 -18.312 -4.781 -14.129 -99.200 -91.000 TYR 370 0.840 -19.140 -17.919 -0.467 -99.200 -91.000 HIS 374 0.900 -17.166 -18.107 3.016 -99.200 -91.000 TRP 379 1.040 -4.659 -13.671 8.379 -99.200 -91.000 TRP6 379 1.020 -5.241 -12.537 10.377 -99.200 -91.000 TYR 391 0.840 -9.626 -20.066 -0.279 -99.200 -91.000 PHE 392 1.000 -5.688 -26.229 -4.175 -99.200 -91.000 TRP 394 1.040 -16.531 -25.936 -7.606 -99.200 -91.000 TRP6 394 1.020 -15.369 -27.779 -8.502 -99.200 -91.000 PHE 400 1.000 -23.488 -32.040 -15.712 -99.200 -91.000 TRP 402 1.040 -21.390 -32.425 -9.602 -99.200 -91.000 TRP6 402 1.020 -20.178 -34.015 -10.882 -99.200 -91.000 TYR 406 0.840 -23.363 -27.734 -18.960 -99.200 -91.000 PHE 410 1.000 -20.987 -23.599 -7.291 -99.200 -91.000 TYR 414 0.840 -20.726 -15.745 -18.451 -99.200 -91.000 TYR 417 0.840 -21.720 -23.146 -20.063 -99.200 -91.000 TYR 429 0.840 -9.942 -9.234 -14.601 -99.200 -91.000 TRP 430 1.040 -10.948 -9.440 -4.149 -99.200 -91.000 TRP6 430 1.020 -11.053 -11.593 -3.172 -99.200 -91.000 TYR 431 0.840 -8.037 -16.949 -5.556 -99.200 -91.000