============================================================================= 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 -4.356 -16.655 4.622 -99.200 -91.000 PHE 8 1.000 -2.597 -20.588 3.016 -99.200 -91.000 TRP 10 1.040 -2.593 -17.658 -1.352 -99.200 -91.000 TRP6 10 1.020 -4.581 -17.203 -0.161 -99.200 -91.000 TYR 17 0.840 -19.917 -35.998 -16.663 -99.200 -91.000 TRP 33 1.040 -21.941 -38.038 -11.777 -99.200 -91.000 TRP6 33 1.020 -23.845 -36.624 -11.596 -99.200 -91.000 HIS 34 0.900 -22.068 -40.661 -21.841 -99.200 -91.000 PHE 36 1.000 -28.007 -39.520 -11.669 -99.200 -91.000 HIS 38 0.900 -25.953 -38.511 -22.495 -99.200 -91.000 HIS 55 0.900 -9.429 -28.176 -18.828 -99.200 -91.000 TYR 56 0.840 -10.338 -34.991 -24.658 -99.200 -91.000 TRP 59 1.040 -5.275 -29.315 -23.502 -99.200 -91.000 TRP6 59 1.020 -2.929 -29.036 -23.300 -99.200 -91.000 TYR 74 0.840 -6.378 -27.097 -12.754 -99.200 -91.000 PHE 76 1.000 -4.860 -32.149 -12.829 -99.200 -91.000 TRP 80 1.040 -11.136 -46.097 -12.548 -99.200 -91.000 TRP6 80 1.020 -11.911 -46.617 -10.364 -99.200 -91.000 PHE 98 1.000 -7.409 -33.972 -21.219 -99.200 -91.000 TYR 99 0.840 -6.747 -36.601 -17.192 -99.200 -91.000 PHE 114 1.000 -2.175 -29.870 -3.425 -99.200 -91.000 TYR 118 0.840 -14.940 -41.892 -7.527 -99.200 -91.000 HIS 119 0.900 -14.366 -33.593 -7.727 -99.200 -91.000 TRP 120 1.040 -18.202 -36.935 -6.415 -99.200 -91.000 TRP6 120 1.020 -19.924 -35.307 -6.262 -99.200 -91.000 PHE 124 1.000 -23.200 -48.304 -17.374 -99.200 -91.000 TRP 132 1.040 -17.761 -45.796 -5.369 -99.200 -91.000 TRP6 132 1.020 -15.506 -45.993 -4.703 -99.200 -91.000 TRP 140 1.040 -12.847 -53.951 -9.131 -99.200 -91.000 TRP6 140 1.020 -15.189 -53.588 -8.854 -99.200 -91.000 PHE 141 1.000 -9.598 -45.137 -5.406 -99.200 -91.000 TYR 144 0.840 -8.284 -44.268 -11.262 -99.200 -91.000 PHE 149 1.000 -0.954 -43.311 -6.181 -99.200 -91.000 PHE 152 1.000 -0.921 -39.460 -15.267 -99.200 -91.000 TRP 159 1.040 -0.235 -38.070 -6.115 -99.200 -91.000 TRP6 159 1.020 -1.129 -38.859 -8.157 -99.200 -91.000 TRP 166 1.040 -22.456 -37.832 4.382 -99.200 -91.000 TRP6 166 1.020 -24.054 -36.505 3.245 -99.200 -91.000 HIS 173 0.900 -23.796 -45.518 -4.068 -99.200 -91.000 TYR 175 0.840 -29.854 -37.941 1.093 -99.200 -91.000 HIS 178 0.900 -24.731 -35.668 -6.300 -99.200 -91.000 TYR 186 0.840 -30.356 -52.712 5.534 -99.200 -91.000 PHE 189 1.000 -25.023 -45.480 6.903 -99.200 -91.000 HIS 193 0.900 -16.271 -51.073 6.308 -99.200 -91.000 HIS 199 0.900 -7.953 -42.830 2.439 -99.200 -91.000 PHE 206 1.000 1.500 -40.965 -2.522 -99.200 -91.000 PHE 219 1.000 -12.682 -36.767 4.857 -99.200 -91.000 TYR 223 0.840 -20.749 -22.933 12.668 -99.200 -91.000 PHE 224 1.000 -24.357 -29.953 9.629 -99.200 -91.000 PHE 239 1.000 -26.963 -38.616 12.832 -99.200 -91.000 HIS 241 0.900 -18.218 -32.228 13.601 -99.200 -91.000 PHE 243 1.000 -25.053 -39.573 7.896 -99.200 -91.000 TYR 246 0.840 -13.817 -33.018 11.033 -99.200 -91.000 PHE 249 1.000 -16.392 -40.925 4.750 -99.200 -91.000 TYR 254 0.840 -6.154 -38.901 11.826 -99.200 -91.000 TYR 258 0.840 -17.808 -46.670 9.893 -99.200 -91.000 PHE 265 1.000 -29.221 -43.068 10.591 -99.200 -91.000 TYR 269 0.840 -29.778 -48.639 8.368 -99.200 -91.000 TYR 274 0.840 -18.202 -51.698 11.870 -99.200 -91.000 PHE 287 1.000 -3.461 -33.653 1.269 -99.200 -91.000 TYR 292 0.840 -18.001 -23.750 5.732 -99.200 -91.000 TYR 293 0.840 -18.642 -25.297 -1.683 -99.200 -91.000 HIS 296 0.900 -26.514 -26.714 5.699 -99.200 -91.000 PHE 300 1.000 -35.583 -35.595 19.007 -99.200 -91.000 PHE 310 1.000 -30.195 -30.248 6.843 -99.200 -91.000 TRP 322 1.040 -25.802 -24.955 -0.858 -99.200 -91.000 TRP6 322 1.020 -23.839 -25.578 -2.028 -99.200 -91.000 TYR 330 0.840 -12.381 -19.753 14.696 -99.200 -91.000 TRP 331 1.040 -17.618 -25.107 15.212 -99.200 -91.000 TRP6 331 1.020 -17.984 -27.239 14.239 -99.200 -91.000 TYR 340 0.840 -11.303 -37.259 14.226 -99.200 -91.000 TYR 346 0.840 -2.608 -28.590 1.648 -99.200 -91.000 PHE 354 1.000 -23.144 -15.014 -4.873 -99.200 -91.000 HIS 365 0.900 -18.266 -4.879 -13.627 -99.200 -91.000 TYR 372 0.840 -18.883 -17.981 -0.040 -99.200 -91.000 HIS 376 0.900 -17.081 -18.353 3.491 -99.200 -91.000 TRP 381 1.040 -4.609 -13.815 9.092 -99.200 -91.000 TRP6 381 1.020 -5.280 -12.784 11.123 -99.200 -91.000 TYR 393 0.840 -9.505 -20.234 0.182 -99.200 -91.000 PHE 394 1.000 -5.725 -26.284 -3.879 -99.200 -91.000 TRP 396 1.040 -16.310 -25.873 -7.394 -99.200 -91.000 TRP6 396 1.020 -15.178 -27.739 -8.274 -99.200 -91.000 PHE 402 1.000 -23.431 -32.010 -15.382 -99.200 -91.000 TRP 404 1.040 -21.206 -32.530 -9.323 -99.200 -91.000 TRP6 404 1.020 -20.067 -34.119 -10.667 -99.200 -91.000 TYR 408 0.840 -23.367 -27.614 -18.555 -99.200 -91.000 PHE 412 1.000 -20.780 -23.569 -6.835 -99.200 -91.000 TYR 416 0.840 -20.515 -15.667 -17.993 -99.200 -91.000 TYR 419 0.840 -21.522 -23.188 -19.830 -99.200 -91.000 TYR 431 0.840 -9.607 -9.234 -14.161 -99.200 -91.000 TRP 432 1.040 -10.591 -9.442 -3.817 -99.200 -91.000 TRP6 432 1.020 -10.770 -11.586 -2.835 -99.200 -91.000 TYR 433 0.840 -7.756 -17.060 -5.223 -99.200 -91.000