============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 87 rings ring int. center anis. iso. TRP 15 1.040 -43.668 100.485 -27.964 -99.200 -91.000 TRP6 15 1.020 -44.930 98.486 -27.892 -99.200 -91.000 TYR 20 0.840 -32.385 92.753 -23.291 -99.200 -91.000 PHE 25 1.000 -36.462 86.318 -18.997 -99.200 -91.000 PHE 49 1.000 -21.770 104.974 -23.851 -99.200 -91.000 HIS 54 0.900 -22.347 94.893 -26.860 -99.200 -91.000 PHE 55 1.000 -32.625 97.146 -27.443 -99.200 -91.000 PHE 56 1.000 -31.097 98.679 -32.191 -99.200 -91.000 TYR 58 0.840 -30.524 89.393 -25.199 -99.200 -91.000 TRP 66 1.040 -30.520 98.493 -35.975 -99.200 -91.000 TRP6 66 1.020 -30.445 100.757 -35.263 -99.200 -91.000 TYR 74 0.840 -23.433 104.174 -40.060 -99.200 -91.000 PHE 80 1.000 -18.527 117.518 -26.076 -99.200 -91.000 TRP 83 1.040 -18.962 122.877 -25.301 -99.200 -91.000 TRP6 83 1.020 -20.353 122.516 -23.427 -99.200 -91.000 TYR 89 0.840 -13.444 121.672 -34.918 -99.200 -91.000 PHE 90 1.000 -13.276 118.890 -26.839 -99.200 -91.000 TYR 91 0.840 -14.650 115.959 -34.567 -99.200 -91.000 HIS 92 0.900 -16.414 111.549 -25.348 -99.200 -91.000 PHE 94 1.000 -19.537 106.702 -29.133 -99.200 -91.000 PHE 103 1.000 4.320 105.758 -19.133 -99.200 -91.000 TRP 108 1.040 3.901 107.341 -25.244 -99.200 -91.000 TRP6 108 1.020 6.204 107.582 -24.736 -99.200 -91.000 TRP 109 1.040 -0.988 115.653 -28.396 -99.200 -91.000 TRP6 109 1.020 -2.017 117.276 -27.020 -99.200 -91.000 PHE 115 1.000 -6.341 113.416 -26.547 -99.200 -91.000 TYR 120 0.840 -9.100 109.483 -29.320 -99.200 -91.000 HIS 123 0.900 -9.798 115.557 -35.219 -99.200 -91.000 PHE 140 1.000 -13.044 102.751 -38.574 -99.200 -91.000 PHE 147 1.000 -10.914 101.778 -34.554 -99.200 -91.000 TYR 149 0.840 -20.329 101.852 -36.128 -99.200 -91.000 TYR 151 0.840 -25.885 102.017 -34.834 -99.200 -91.000 HIS 152 0.900 -26.028 110.901 -34.978 -99.200 -91.000 PHE 153 1.000 -32.316 105.595 -32.153 -99.200 -91.000 TYR 161 0.840 -37.163 97.915 -36.500 -99.200 -91.000 TYR 165 0.840 -37.722 92.167 -31.906 -99.200 -91.000 HIS 173 0.900 -50.091 98.772 -28.643 -99.200 -91.000 HIS 180 0.900 -56.997 103.385 -8.131 -99.200 -91.000 TRP 188 1.040 -45.166 94.275 -2.521 -99.200 -91.000 TRP6 188 1.020 -43.824 92.611 -3.556 -99.200 -91.000 HIS 193 0.900 -58.235 99.350 -11.040 -99.200 -91.000 HIS 197 0.900 -58.861 98.749 -23.801 -99.200 -91.000 PHE 205 1.000 -48.472 95.685 -12.129 -99.200 -91.000 PHE 211 1.000 -38.489 114.264 -18.109 -99.200 -91.000 PHE 224 1.000 -36.015 112.714 -9.984 -99.200 -91.000 PHE 227 1.000 -28.477 113.566 -10.146 -99.200 -91.000 TYR 252 0.840 -19.292 115.575 -36.813 -99.200 -91.000 TRP 262 1.040 -25.843 121.337 -23.595 -99.200 -91.000 TRP6 262 1.020 -26.305 119.592 -25.118 -99.200 -91.000 TRP 264 1.040 -30.485 117.912 -30.052 -99.200 -91.000 TRP6 264 1.020 -31.954 118.390 -28.261 -99.200 -91.000 PHE 269 1.000 -31.034 108.293 -46.042 -99.200 -91.000 TYR 276 0.840 -30.119 127.664 -25.846 -99.200 -91.000 TYR 278 0.840 -34.211 126.959 -21.980 -99.200 -91.000 PHE 282 1.000 -27.612 131.691 -14.895 -99.200 -91.000 HIS 307 0.900 -40.559 126.392 -25.898 -99.200 -91.000 TRP 319 1.040 -37.611 95.788 -8.262 -99.200 -91.000 TRP6 319 1.020 -36.495 94.025 -9.365 -99.200 -91.000 PHE 332 1.000 -33.098 113.626 -19.521 -99.200 -91.000 PHE 342 1.000 -25.117 103.575 -20.063 -99.200 -91.000 PHE 343 1.000 -28.367 107.330 -17.521 -99.200 -91.000 HIS 346 0.900 -25.985 98.643 -16.931 -99.200 -91.000 HIS 354 0.900 -29.420 92.594 -10.757 -99.200 -91.000 PHE 355 1.000 -38.121 88.591 -15.073 -99.200 -91.000 TRP 360 1.040 -41.732 88.884 -6.117 -99.200 -91.000 TRP6 360 1.020 -41.535 90.589 -7.737 -99.200 -91.000 TYR 368 0.840 -32.578 96.908 -11.589 -99.200 -91.000 HIS 374 0.900 -22.563 102.245 -7.165 -99.200 -91.000 PHE 382 1.000 -17.682 112.054 -19.098 -99.200 -91.000 HIS 386 0.900 -18.830 116.523 -20.360 -99.200 -91.000 TYR 387 0.840 -22.543 122.309 -18.101 -99.200 -91.000 TYR 397 0.840 -25.439 128.125 -18.540 -99.200 -91.000 TRP 398 1.040 -21.397 129.696 -21.011 -99.200 -91.000 TRP6 398 1.020 -21.085 127.359 -20.920 -99.200 -91.000 HIS 420 0.900 -1.466 112.145 -11.691 -99.200 -91.000 TYR 428 0.840 -19.136 106.834 -9.917 -99.200 -91.000 TYR 430 0.840 -18.709 101.177 -6.987 -99.200 -91.000 TYR 431 0.840 -21.142 99.797 -17.333 -99.200 -91.000 HIS 432 0.900 -18.575 106.020 -15.133 -99.200 -91.000 PHE 434 1.000 -19.994 108.435 -21.026 -99.200 -91.000 TYR 437 0.840 -12.761 106.040 -25.157 -99.200 -91.000 TRP 439 1.040 -14.540 109.564 -16.655 -99.200 -91.000 TRP6 439 1.020 -15.226 110.880 -14.812 -99.200 -91.000 HIS 459 0.900 14.225 109.554 -16.000 -99.200 -91.000 PHE 469 1.000 1.529 110.769 -30.891 -99.200 -91.000 TYR 487 0.840 -27.844 110.971 -48.298 -99.200 -91.000 TYR 489 0.840 -22.670 101.166 -45.468 -99.200 -91.000