============================================================================= 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 -4.424 -16.637 4.358 -99.200 -91.000 PHE 8 1.000 -2.844 -20.559 2.821 -99.200 -91.000 TRP 10 1.040 -2.795 -17.671 -1.536 -99.200 -91.000 TRP6 10 1.020 -4.826 -17.274 -0.400 -99.200 -91.000 TYR 17 0.840 -20.050 -36.253 -16.830 -99.200 -91.000 TRP 33 1.040 -21.992 -38.254 -11.873 -99.200 -91.000 TRP6 33 1.020 -23.902 -36.849 -11.684 -99.200 -91.000 HIS 34 0.900 -22.210 -40.990 -21.966 -99.200 -91.000 PHE 36 1.000 -28.034 -39.785 -11.905 -99.200 -91.000 HIS 38 0.900 -26.120 -38.812 -22.715 -99.200 -91.000 HIS 55 0.900 -9.681 -28.249 -18.886 -99.200 -91.000 TYR 56 0.840 -10.389 -35.205 -24.753 -99.200 -91.000 TRP 59 1.040 -5.449 -29.425 -23.556 -99.200 -91.000 TRP6 59 1.020 -3.108 -29.080 -23.387 -99.200 -91.000 TYR 74 0.840 -6.531 -27.174 -12.831 -99.200 -91.000 PHE 76 1.000 -4.994 -32.154 -12.915 -99.200 -91.000 TRP 80 1.040 -11.272 -46.284 -12.558 -99.200 -91.000 TRP6 80 1.020 -11.981 -46.797 -10.350 -99.200 -91.000 PHE 98 1.000 -7.484 -34.137 -21.348 -99.200 -91.000 TYR 99 0.840 -6.869 -36.716 -17.365 -99.200 -91.000 PHE 114 1.000 -2.356 -30.006 -3.482 -99.200 -91.000 TYR 118 0.840 -15.031 -42.037 -7.708 -99.200 -91.000 HIS 119 0.900 -14.621 -33.773 -7.732 -99.200 -91.000 TRP 120 1.040 -18.098 -37.082 -6.454 -99.200 -91.000 TRP6 120 1.020 -19.667 -35.297 -6.273 -99.200 -91.000 PHE 124 1.000 -23.185 -48.606 -17.625 -99.200 -91.000 TRP 132 1.040 -17.803 -45.936 -5.505 -99.200 -91.000 TRP6 132 1.020 -15.505 -46.096 -4.904 -99.200 -91.000 TRP 140 1.040 -12.831 -54.156 -9.184 -99.200 -91.000 TRP6 140 1.020 -15.174 -53.878 -8.960 -99.200 -91.000 PHE 141 1.000 -9.622 -45.310 -5.490 -99.200 -91.000 TYR 144 0.840 -8.295 -44.470 -11.395 -99.200 -91.000 PHE 149 1.000 -0.987 -43.410 -6.320 -99.200 -91.000 PHE 152 1.000 -1.013 -39.516 -15.443 -99.200 -91.000 TRP 159 1.040 -0.319 -38.199 -6.416 -99.200 -91.000 TRP6 159 1.020 -1.313 -39.001 -8.415 -99.200 -91.000 TRP 166 1.040 -22.589 -37.895 4.109 -99.200 -91.000 TRP6 166 1.020 -24.072 -36.471 2.918 -99.200 -91.000 HIS 173 0.900 -23.899 -45.825 -4.208 -99.200 -91.000 TYR 175 0.840 -29.853 -38.049 0.945 -99.200 -91.000 HIS 178 0.900 -24.646 -35.827 -6.526 -99.200 -91.000 TYR 186 0.840 -30.391 -52.811 5.435 -99.200 -91.000 PHE 189 1.000 -25.008 -45.584 6.822 -99.200 -91.000 HIS 193 0.900 -16.220 -51.132 6.299 -99.200 -91.000 HIS 199 0.900 -7.986 -43.043 2.394 -99.200 -91.000 PHE 206 1.000 1.464 -41.117 -2.706 -99.200 -91.000 PHE 219 1.000 -12.717 -36.953 4.828 -99.200 -91.000 TYR 223 0.840 -20.961 -23.282 12.755 -99.200 -91.000 PHE 224 1.000 -24.554 -30.052 9.617 -99.200 -91.000 PHE 239 1.000 -27.099 -38.671 12.782 -99.200 -91.000 HIS 241 0.900 -18.261 -32.378 13.584 -99.200 -91.000 PHE 243 1.000 -25.108 -39.811 7.749 -99.200 -91.000 TYR 246 0.840 -13.891 -33.145 11.031 -99.200 -91.000 PHE 249 1.000 -16.469 -41.029 4.735 -99.200 -91.000 TYR 254 0.840 -6.066 -38.916 11.651 -99.200 -91.000 TYR 258 0.840 -17.802 -46.767 9.808 -99.200 -91.000 PHE 265 1.000 -29.257 -43.169 10.514 -99.200 -91.000 TYR 269 0.840 -29.756 -48.804 8.310 -99.200 -91.000 TYR 274 0.840 -18.212 -51.906 11.793 -99.200 -91.000 PHE 287 1.000 -3.419 -33.750 1.175 -99.200 -91.000 TYR 292 0.840 -18.263 -23.854 5.713 -99.200 -91.000 TYR 293 0.840 -18.709 -25.614 -1.686 -99.200 -91.000 HIS 296 0.900 -26.699 -26.804 5.771 -99.200 -91.000 PHE 300 1.000 -35.757 -35.858 18.914 -99.200 -91.000 PHE 309 1.000 -30.403 -30.366 6.871 -99.200 -91.000 TRP 321 1.040 -26.266 -25.062 -0.997 -99.200 -91.000 TRP6 321 1.020 -24.247 -25.629 -2.119 -99.200 -91.000 TYR 329 0.840 -12.663 -19.776 14.546 -99.200 -91.000 TRP 330 1.040 -17.595 -25.113 15.097 -99.200 -91.000 TRP6 330 1.020 -18.096 -27.275 14.244 -99.200 -91.000 TYR 339 0.840 -11.282 -37.358 14.165 -99.200 -91.000 TYR 345 0.840 -2.812 -28.633 1.521 -99.200 -91.000 PHE 353 1.000 -23.529 -15.112 -4.948 -99.200 -91.000 HIS 364 0.900 -18.691 -4.914 -13.644 -99.200 -91.000 TYR 371 0.840 -19.151 -18.259 -0.116 -99.200 -91.000 HIS 375 0.900 -17.231 -18.416 3.341 -99.200 -91.000 TRP 380 1.040 -4.661 -14.016 8.565 -99.200 -91.000 TRP6 380 1.020 -5.027 -12.809 10.576 -99.200 -91.000 TYR 392 0.840 -9.752 -20.344 0.024 -99.200 -91.000 PHE 393 1.000 -5.862 -26.373 -4.005 -99.200 -91.000 TRP 395 1.040 -16.581 -26.080 -7.500 -99.200 -91.000 TRP6 395 1.020 -15.408 -27.971 -8.281 -99.200 -91.000 PHE 401 1.000 -23.561 -32.229 -15.584 -99.200 -91.000 TRP 403 1.040 -21.410 -32.557 -9.459 -99.200 -91.000 TRP6 403 1.020 -20.180 -34.186 -10.684 -99.200 -91.000 TYR 407 0.840 -23.520 -27.854 -18.755 -99.200 -91.000 PHE 411 1.000 -21.060 -23.686 -6.947 -99.200 -91.000 TYR 415 0.840 -20.751 -15.892 -18.178 -99.200 -91.000 TYR 418 0.840 -21.821 -23.420 -19.962 -99.200 -91.000 TYR 430 0.840 -9.925 -9.372 -14.171 -99.200 -91.000 TRP 431 1.040 -11.083 -9.534 -3.881 -99.200 -91.000 TRP6 431 1.020 -11.132 -11.645 -2.804 -99.200 -91.000 TYR 432 0.840 -8.014 -17.193 -5.375 -99.200 -91.000