============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 79 rings ring int. center anis. iso. PHE 8 1.000 -5.685 10.408 -44.453 -99.200 -91.000 HIS 14 0.900 -9.915 -1.832 -39.105 -99.200 -91.000 PHE 17 1.000 -21.884 -10.743 -40.857 -99.200 -91.000 PHE 25 1.000 -18.927 -9.365 -36.739 -99.200 -91.000 PHE 28 1.000 -12.055 -9.056 -31.272 -99.200 -91.000 HIS 30 0.900 -22.209 -13.868 -29.881 -99.200 -91.000 PHE 38 1.000 -32.104 -8.150 -25.916 -99.200 -91.000 TRP 70 1.040 -21.240 2.854 -41.970 -99.200 -91.000 TRP6 70 1.020 -21.797 0.640 -42.545 -99.200 -91.000 HIS 79 0.900 -23.924 -6.147 -16.955 -99.200 -91.000 TYR 81 0.840 -31.406 -3.944 -16.635 -99.200 -91.000 TYR 86 0.840 -25.754 -6.431 -27.080 -99.200 -91.000 PHE 92 1.000 -25.651 -2.959 -35.164 -99.200 -91.000 TRP 113 1.040 -9.243 13.026 -15.279 -99.200 -91.000 TRP6 113 1.020 -11.036 13.721 -16.654 -99.200 -91.000 TYR 124 0.840 -17.402 -0.422 -7.157 -99.200 -91.000 TYR 125 0.840 -7.584 -5.031 -8.195 -99.200 -91.000 PHE 136 1.000 -17.776 7.230 -7.811 -99.200 -91.000 TRP 140 1.040 -25.143 -6.078 -5.063 -99.200 -91.000 TRP6 140 1.020 -25.790 -7.932 -6.374 -99.200 -91.000 HIS 149 0.900 -23.926 2.034 -12.614 -99.200 -91.000 PHE 155 1.000 -30.101 3.330 -5.035 -99.200 -91.000 TYR 162 0.840 -20.166 9.165 0.660 -99.200 -91.000 PHE 192 1.000 -20.066 18.053 -15.587 -99.200 -91.000 TRP 193 1.040 -28.782 18.875 -15.114 -99.200 -91.000 TRP6 193 1.020 -30.544 18.391 -16.611 -99.200 -91.000 TRP 203 1.040 -26.722 12.670 -23.293 -99.200 -91.000 TRP6 203 1.020 -28.491 14.226 -23.474 -99.200 -91.000 TYR 207 0.840 -10.554 9.152 -23.062 -99.200 -91.000 TRP 209 1.040 -18.112 8.449 -16.884 -99.200 -91.000 TRP6 209 1.020 -19.849 9.996 -17.302 -99.200 -91.000 PHE 223 1.000 -27.101 -7.153 7.926 -99.200 -91.000 HIS 239 0.900 -46.476 -3.550 6.424 -99.200 -91.000 TRP 241 1.040 -36.141 -3.778 3.527 -99.200 -91.000 TRP6 241 1.020 -37.065 -2.841 1.561 -99.200 -91.000 PHE 243 1.000 -43.736 1.243 7.005 -99.200 -91.000 PHE 252 1.000 -26.530 2.360 10.819 -99.200 -91.000 TRP 266 1.040 -35.101 -17.446 -2.688 -99.200 -91.000 TRP6 266 1.020 -33.879 -15.563 -3.419 -99.200 -91.000 PHE 272 1.000 -21.338 -0.013 3.328 -99.200 -91.000 HIS 273 0.900 -22.646 1.644 10.791 -99.200 -91.000 PHE 274 1.000 -21.038 4.582 4.215 -99.200 -91.000 PHE 284 1.000 -29.372 -3.026 10.325 -99.200 -91.000 PHE 288 1.000 -36.540 -5.771 9.718 -99.200 -91.000 TYR 298 0.840 -24.843 -7.356 12.721 -99.200 -91.000 TRP 303 1.040 -16.170 0.913 -0.450 -99.200 -91.000 TRP6 303 1.020 -14.951 1.046 -2.467 -99.200 -91.000 PHE 307 1.000 -19.516 -0.928 -2.684 -99.200 -91.000 TYR 309 0.840 -19.833 -11.119 2.815 -99.200 -91.000 PHE 323 1.000 -13.670 -9.593 -21.300 -99.200 -91.000 PHE 326 1.000 -22.949 -10.625 -10.343 -99.200 -91.000 PHE 331 1.000 -30.914 -9.480 -17.579 -99.200 -91.000 PHE 347 1.000 -43.417 -5.424 0.622 -99.200 -91.000 TYR 348 0.840 -50.326 -13.762 1.754 -99.200 -91.000 PHE 361 1.000 -33.295 -12.042 -9.565 -99.200 -91.000 PHE 367 1.000 -34.373 5.673 -4.596 -99.200 -91.000 PHE 378 1.000 -25.987 17.832 -7.891 -99.200 -91.000 PHE 381 1.000 -32.829 8.542 -10.003 -99.200 -91.000 HIS 383 0.900 -37.912 9.130 -10.592 -99.200 -91.000 TYR 393 0.840 -41.808 -5.458 -9.796 -99.200 -91.000 TRP 397 1.040 -34.799 -17.918 -20.403 -99.200 -91.000 TRP6 397 1.020 -35.778 -15.769 -20.344 -99.200 -91.000 PHE 408 1.000 -38.968 -19.093 -17.489 -99.200 -91.000 TRP 411 1.040 -44.226 -14.927 -12.411 -99.200 -91.000 TRP6 411 1.020 -42.412 -13.566 -11.752 -99.200 -91.000 TYR 416 0.840 -44.563 -2.438 -14.778 -99.200 -91.000 PHE 418 1.000 -50.316 -8.021 -6.637 -99.200 -91.000 PHE 422 1.000 -51.031 -2.996 -4.253 -99.200 -91.000 TYR 431 0.840 -31.846 3.931 -12.517 -99.200 -91.000 HIS 434 0.900 -32.751 -0.527 -13.135 -99.200 -91.000 TRP 444 1.040 -34.570 8.013 -33.385 -99.200 -91.000 TRP6 444 1.020 -35.409 10.135 -32.785 -99.200 -91.000 TRP 460 1.040 -39.395 7.078 -24.393 -99.200 -91.000 TRP6 460 1.020 -40.967 6.437 -26.040 -99.200 -91.000 TYR 464 0.840 -36.930 5.786 -19.054 -99.200 -91.000 PHE 465 1.000 -34.246 11.029 -18.348 -99.200 -91.000 TYR 469 0.840 -38.349 14.051 -22.425 -99.200 -91.000 PHE 485 1.000 -22.882 10.217 -30.808 -99.200 -91.000 HIS 487 0.900 -31.562 4.915 -26.768 -99.200 -91.000