============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 58 rings ring int. center anis. iso. TYR 3 0.840 -0.169 27.891 16.396 -99.200 -91.000 PHE 8 1.000 7.553 25.752 10.589 -99.200 -91.000 TRP 14 1.040 13.010 38.497 10.714 -99.200 -91.000 TRP6 14 1.020 12.434 40.455 9.537 -99.200 -91.000 TYR 18 0.840 24.226 36.495 15.256 -99.200 -91.000 TYR 19 0.840 23.092 32.931 7.642 -99.200 -91.000 HIS 24 0.900 24.462 41.427 2.448 -99.200 -91.000 PHE 49 1.000 13.965 27.016 13.849 -99.200 -91.000 TRP 51 1.040 20.692 27.715 16.513 -99.200 -91.000 TRP6 51 1.020 21.236 25.566 17.327 -99.200 -91.000 TYR 81 0.840 8.572 38.728 6.780 -99.200 -91.000 TYR 88 0.840 22.606 23.957 22.363 -99.200 -91.000 TRP 104 1.040 24.182 29.567 33.206 -99.200 -91.000 TRP6 104 1.020 22.092 30.113 32.311 -99.200 -91.000 TYR 114 0.840 16.791 25.670 30.829 -99.200 -91.000 TYR 117 0.840 17.706 30.321 28.351 -99.200 -91.000 PHE 128 1.000 8.556 42.110 20.957 -99.200 -91.000 TYR 161 0.840 20.540 17.129 29.916 -99.200 -91.000 TYR 167 0.840 10.231 26.373 35.034 -99.200 -91.000 HIS 176 0.900 3.081 34.359 21.406 -99.200 -91.000 TYR 180 0.840 7.564 21.837 15.416 -99.200 -91.000 HIS 185 0.900 21.913 11.829 13.401 -99.200 -91.000 TRP 188 1.040 21.721 9.677 19.538 -99.200 -91.000 TRP6 188 1.020 22.051 11.858 20.381 -99.200 -91.000 TRP 191 1.040 21.931 3.548 14.328 -99.200 -91.000 TRP6 191 1.020 22.907 1.981 12.855 -99.200 -91.000 PHE 202 1.000 12.481 12.733 22.591 -99.200 -91.000 TYR 206 0.840 2.216 15.548 23.833 -99.200 -91.000 TYR 225 0.840 26.992 17.943 8.600 -99.200 -91.000 TRP 228 1.040 12.177 14.317 2.673 -99.200 -91.000 TRP6 228 1.020 10.956 13.590 4.570 -99.200 -91.000 TYR 236 0.840 27.484 9.052 5.190 -99.200 -91.000 TYR 243 0.840 18.117 4.714 2.971 -99.200 -91.000 HIS 247 0.900 13.909 4.731 4.235 -99.200 -91.000 TYR 248 0.840 14.484 9.403 13.724 -99.200 -91.000 PHE 252 1.000 10.898 8.940 17.182 -99.200 -91.000 PHE 261 1.000 4.988 14.159 21.250 -99.200 -91.000 PHE 265 1.000 8.690 13.382 13.720 -99.200 -91.000 TRP 282 1.040 24.505 8.962 9.874 -99.200 -91.000 TRP6 282 1.020 22.928 7.221 9.739 -99.200 -91.000 HIS 284 0.900 33.952 10.752 11.678 -99.200 -91.000 TRP 285 1.040 29.524 15.884 16.459 -99.200 -91.000 TRP6 285 1.020 30.425 17.973 17.103 -99.200 -91.000 PHE 293 1.000 24.380 27.590 2.565 -99.200 -91.000 HIS 303 0.900 5.895 12.051 5.354 -99.200 -91.000 TYR 305 0.840 2.966 10.211 9.816 -99.200 -91.000 PHE 309 1.000 11.073 18.615 3.874 -99.200 -91.000 TRP 311 1.040 18.007 25.879 4.976 -99.200 -91.000 TRP6 311 1.020 19.526 27.302 3.849 -99.200 -91.000 TYR 329 0.840 40.517 19.500 19.549 -99.200 -91.000 TYR 331 0.840 36.663 12.629 19.761 -99.200 -91.000 HIS 332 0.900 33.103 13.829 18.011 -99.200 -91.000 TRP 348 1.040 31.149 33.903 8.082 -99.200 -91.000 TRP6 348 1.020 28.894 33.206 7.904 -99.200 -91.000 PHE 349 1.000 35.577 26.692 8.936 -99.200 -91.000 TYR 352 0.840 31.099 23.648 6.777 -99.200 -91.000 PHE 353 1.000 28.201 32.017 3.040 -99.200 -91.000 PHE 364 1.000 21.171 29.560 -1.961 -99.200 -91.000