============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 71 rings ring int. center anis. iso. TYR 4 0.840 -19.626 -8.301 32.216 -99.200 -91.000 PHE 20 1.000 -16.708 -5.168 23.123 -99.200 -91.000 PHE 34 1.000 3.451 -1.440 22.308 -99.200 -91.000 TYR 37 0.840 12.816 -0.013 22.058 -99.200 -91.000 PHE 38 1.000 10.242 5.325 15.909 -99.200 -91.000 TRP 43 1.040 16.418 -0.094 10.130 -99.200 -91.000 TRP6 43 1.020 17.860 -1.597 11.237 -99.200 -91.000 HIS 46 0.900 6.055 -2.243 18.353 -99.200 -91.000 TRP 52 1.040 3.725 -11.625 28.966 -99.200 -91.000 TRP6 52 1.020 1.563 -12.462 28.597 -99.200 -91.000 TRP 87 1.040 8.661 -17.760 21.985 -99.200 -91.000 TRP6 87 1.020 7.037 -17.148 20.396 -99.200 -91.000 HIS 90 0.900 13.997 -25.618 25.229 -99.200 -91.000 TYR 96 0.840 16.843 -7.568 16.857 -99.200 -91.000 HIS 97 0.900 14.335 -3.945 20.536 -99.200 -91.000 TRP 101 1.040 2.442 -2.655 11.564 -99.200 -91.000 TRP6 101 1.020 1.772 -0.823 10.217 -99.200 -91.000 TYR 118 0.840 13.372 -17.444 -6.124 -99.200 -91.000 PHE 122 1.000 8.197 -15.163 -1.443 -99.200 -91.000 TYR 133 0.840 2.041 -4.238 5.453 -99.200 -91.000 PHE 134 1.000 3.251 -7.908 2.853 -99.200 -91.000 TRP 141 1.040 17.261 -7.759 9.513 -99.200 -91.000 TRP6 141 1.020 17.790 -7.511 11.797 -99.200 -91.000 PHE 160 1.000 6.292 -16.307 12.458 -99.200 -91.000 TRP 166 1.040 4.950 -12.173 22.544 -99.200 -91.000 TRP6 166 1.020 6.598 -13.531 23.534 -99.200 -91.000 TRP 169 1.040 4.360 -20.707 23.286 -99.200 -91.000 TRP6 169 1.020 6.158 -19.953 24.599 -99.200 -91.000 HIS 177 0.900 4.287 -21.799 17.885 -99.200 -91.000 TYR 181 0.840 -7.930 -21.029 8.187 -99.200 -91.000 PHE 189 1.000 -2.024 -20.286 5.659 -99.200 -91.000 HIS 192 0.900 -4.531 -18.371 -4.041 -99.200 -91.000 TRP 196 1.040 2.447 -23.011 8.546 -99.200 -91.000 TRP6 196 1.020 2.533 -20.674 8.775 -99.200 -91.000 TYR 220 0.840 -7.841 -19.955 18.590 -99.200 -91.000 TYR 226 0.840 1.791 -19.202 35.670 -99.200 -91.000 HIS 227 0.900 1.119 -15.370 32.828 -99.200 -91.000 PHE 228 1.000 -8.573 -13.665 32.838 -99.200 -91.000 TYR 229 0.840 -6.534 -11.411 36.591 -99.200 -91.000 PHE 247 1.000 -17.000 -11.843 12.457 -99.200 -91.000 PHE 252 1.000 -20.933 -10.273 9.645 -99.200 -91.000 TYR 261 0.840 -9.880 7.046 8.001 -99.200 -91.000 PHE 266 1.000 -3.334 -0.871 7.936 -99.200 -91.000 TYR 286 0.840 -14.903 -13.325 8.100 -99.200 -91.000 TYR 294 0.840 -9.586 -16.720 0.123 -99.200 -91.000 PHE 301 1.000 3.651 0.565 4.242 -99.200 -91.000 TRP 309 1.040 6.551 13.434 13.084 -99.200 -91.000 TRP6 309 1.020 6.274 15.062 11.432 -99.200 -91.000 TYR 325 0.840 -3.075 24.536 17.073 -99.200 -91.000 TYR 336 0.840 -1.360 19.132 -1.951 -99.200 -91.000 PHE 341 1.000 6.254 10.506 9.307 -99.200 -91.000 TYR 348 0.840 1.350 6.357 -4.620 -99.200 -91.000 TRP 349 1.040 2.063 -1.802 -2.801 -99.200 -91.000 TRP6 349 1.020 2.192 -2.492 -0.539 -99.200 -91.000 PHE 358 1.000 6.697 17.513 -1.762 -99.200 -91.000 HIS 368 0.900 -1.974 28.565 6.602 -99.200 -91.000 PHE 369 1.000 4.227 21.142 9.393 -99.200 -91.000 TYR 379 0.840 -5.316 15.539 -0.489 -99.200 -91.000 PHE 408 1.000 -10.011 19.637 8.227 -99.200 -91.000 PHE 411 1.000 -9.612 17.461 2.486 -99.200 -91.000 PHE 435 1.000 -20.822 -10.206 18.490 -99.200 -91.000 PHE 443 1.000 -21.363 -13.147 26.406 -99.200 -91.000 TRP 444 1.040 -23.029 -11.862 21.801 -99.200 -91.000 TRP6 444 1.020 -20.789 -11.203 22.091 -99.200 -91.000 TRP 454 1.040 -22.228 -0.414 12.190 -99.200 -91.000 TRP6 454 1.020 -23.306 1.340 11.014 -99.200 -91.000 PHE 460 1.000 -18.687 13.262 9.490 -99.200 -91.000 TYR 472 0.840 -6.462 12.002 -5.900 -99.200 -91.000 TRP 475 1.040 -2.181 12.508 -2.554 -99.200 -91.000 TRP6 475 1.020 -1.103 12.568 -0.447 -99.200 -91.000 PHE 485 1.000 15.578 13.302 0.016 -99.200 -91.000