============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 70 rings ring int. center anis. iso. TRP 3 1.040 10.924 8.187 -18.777 -99.200 -91.000 TRP6 3 1.020 12.335 6.385 -18.200 -99.200 -91.000 HIS 5 0.900 7.468 12.031 -27.938 -99.200 -91.000 PHE 12 1.000 8.408 -5.755 -31.775 -99.200 -91.000 PHE 14 1.000 12.423 -11.569 -30.921 -99.200 -91.000 HIS 21 0.900 10.059 -13.069 -41.958 -99.200 -91.000 TRP 22 1.040 13.392 -15.308 -38.749 -99.200 -91.000 TRP6 22 1.020 14.375 -14.794 -40.842 -99.200 -91.000 TRP 38 1.040 23.081 -28.490 -31.893 -99.200 -91.000 TRP6 38 1.020 24.595 -28.335 -33.726 -99.200 -91.000 TRP 39 1.040 20.076 -28.095 -23.869 -99.200 -91.000 TRP6 39 1.020 19.816 -30.383 -23.331 -99.200 -91.000 TRP 49 1.040 12.425 -27.259 -30.201 -99.200 -91.000 TRP6 49 1.020 13.980 -28.019 -28.575 -99.200 -91.000 PHE 51 1.000 14.595 -19.678 -36.812 -99.200 -91.000 TRP 87 1.040 15.238 -19.028 -19.160 -99.200 -91.000 TRP6 87 1.020 15.577 -17.419 -20.892 -99.200 -91.000 TRP 88 1.040 16.692 -19.888 -25.167 -99.200 -91.000 TRP6 88 1.020 18.052 -20.890 -23.500 -99.200 -91.000 PHE 101 1.000 10.461 -12.379 -20.554 -99.200 -91.000 TYR 115 0.840 14.481 -8.445 -2.157 -99.200 -91.000 TRP 159 1.040 6.375 -28.008 -7.319 -99.200 -91.000 TRP6 159 1.020 7.489 -26.054 -8.022 -99.200 -91.000 PHE 162 1.000 6.806 -26.325 -20.048 -99.200 -91.000 HIS 173 0.900 -1.131 -18.331 -27.447 -99.200 -91.000 HIS 174 0.900 -6.306 -18.601 -31.705 -99.200 -91.000 TYR 187 0.840 15.532 -9.974 -17.519 -99.200 -91.000 PHE 188 1.000 13.275 -9.041 -8.370 -99.200 -91.000 HIS 201 0.900 14.268 -3.682 -20.303 -99.200 -91.000 TYR 203 0.840 4.931 -7.748 -24.608 -99.200 -91.000 TRP 216 1.040 24.679 -6.539 -30.991 -99.200 -91.000 TRP6 216 1.020 26.474 -6.788 -29.482 -99.200 -91.000 TRP 226 1.040 27.722 -21.624 -26.054 -99.200 -91.000 TRP6 226 1.020 29.721 -22.753 -25.564 -99.200 -91.000 TRP 233 1.040 22.582 -13.116 -14.100 -99.200 -91.000 TRP6 233 1.020 21.633 -12.008 -12.206 -99.200 -91.000 TRP 245 1.040 16.062 -17.879 -32.049 -99.200 -91.000 TRP6 245 1.020 14.899 -18.591 -30.132 -99.200 -91.000 PHE 252 1.000 26.078 -25.557 -29.092 -99.200 -91.000 HIS 254 0.900 27.818 -27.949 -22.826 -99.200 -91.000 PHE 259 1.000 30.821 -20.245 -16.966 -99.200 -91.000 TYR 271 0.840 28.751 -29.540 -30.326 -99.200 -91.000 TYR 283 0.840 35.913 -14.004 -24.962 -99.200 -91.000 TYR 294 0.840 40.861 -29.913 -26.526 -99.200 -91.000 PHE 296 1.000 38.950 -21.449 -30.453 -99.200 -91.000 HIS 298 0.900 32.097 -22.778 -38.787 -99.200 -91.000 TRP 317 1.040 40.169 -14.379 -28.212 -99.200 -91.000 TRP6 317 1.020 39.707 -16.452 -27.190 -99.200 -91.000 TYR 329 0.840 28.443 1.102 -20.321 -99.200 -91.000 TYR 350 0.840 39.418 4.445 -25.438 -99.200 -91.000 TYR 358 0.840 20.100 3.115 -25.979 -99.200 -91.000 PHE 391 1.000 14.465 1.175 -16.058 -99.200 -91.000 TYR 394 0.840 15.490 1.689 -11.235 -99.200 -91.000 PHE 409 1.000 22.209 13.793 -22.092 -99.200 -91.000 TRP 410 1.040 19.079 5.661 -17.358 -99.200 -91.000 TRP6 410 1.020 17.471 5.535 -15.606 -99.200 -91.000 TYR 423 0.840 36.091 3.445 -31.084 -99.200 -91.000 PHE 424 1.000 30.475 7.086 -24.797 -99.200 -91.000 PHE 426 1.000 33.219 1.062 -15.745 -99.200 -91.000 TYR 439 0.840 45.756 14.959 -5.290 -99.200 -91.000 HIS 453 0.900 53.065 -7.345 -0.650 -99.200 -91.000 PHE 474 1.000 36.876 -2.784 4.246 -99.200 -91.000 PHE 481 1.000 52.825 -12.216 3.041 -99.200 -91.000 HIS 484 0.900 54.365 -12.129 7.265 -99.200 -91.000 HIS 496 0.900 52.962 -3.327 -4.118 -99.200 -91.000 TYR 504 0.840 46.705 11.455 -6.817 -99.200 -91.000 TYR 506 0.840 49.319 6.426 1.795 -99.200 -91.000 PHE 512 1.000 46.302 -6.541 6.921 -99.200 -91.000 TRP 534 1.040 31.850 6.851 4.384 -99.200 -91.000 TRP6 534 1.020 32.352 9.156 4.457 -99.200 -91.000