============================================================================= 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 14 0.840 19.298 -6.317 35.221 -99.200 -91.000 TYR 15 0.840 20.781 -9.137 27.100 -99.200 -91.000 PHE 38 1.000 21.523 2.998 19.999 -99.200 -91.000 HIS 45 0.900 36.096 -7.053 21.707 -99.200 -91.000 PHE 47 1.000 36.110 -10.975 25.732 -99.200 -91.000 HIS 49 0.900 27.869 -14.426 21.536 -99.200 -91.000 TYR 51 0.840 30.835 -7.144 12.869 -99.200 -91.000 TYR 52 0.840 25.013 0.131 12.440 -99.200 -91.000 TYR 60 0.840 26.375 4.869 8.595 -99.200 -91.000 TYR 68 0.840 38.481 8.312 25.131 -99.200 -91.000 TYR 71 0.840 30.730 4.135 29.029 -99.200 -91.000 TRP 76 1.040 32.093 3.123 23.827 -99.200 -91.000 TRP6 76 1.020 31.459 4.875 22.372 -99.200 -91.000 HIS 89 0.900 9.832 -8.760 22.199 -99.200 -91.000 PHE 108 1.000 31.159 -0.742 26.176 -99.200 -91.000 PHE 109 1.000 31.766 -4.162 22.670 -99.200 -91.000 TRP 115 1.040 25.977 -6.349 27.641 -99.200 -91.000 TRP6 115 1.020 27.756 -4.866 27.200 -99.200 -91.000 TYR 123 0.840 17.740 14.429 31.758 -99.200 -91.000 PHE 136 1.000 16.282 5.266 21.133 -99.200 -91.000 PHE 137 1.000 12.667 8.203 26.859 -99.200 -91.000 HIS 145 0.900 1.884 12.108 18.281 -99.200 -91.000 PHE 150 1.000 14.059 5.815 31.339 -99.200 -91.000 HIS 170 0.900 -0.875 1.948 38.469 -99.200 -91.000 TYR 173 0.840 3.487 0.744 41.416 -99.200 -91.000 TRP 178 1.040 6.677 6.918 49.402 -99.200 -91.000 TRP6 178 1.020 6.176 8.777 50.723 -99.200 -91.000 TYR 179 0.840 6.609 10.027 41.583 -99.200 -91.000 TRP 186 1.040 24.286 16.521 36.140 -99.200 -91.000 TRP6 186 1.020 26.639 16.618 36.439 -99.200 -91.000 TYR 187 0.840 26.679 11.801 35.286 -99.200 -91.000 TYR 188 0.840 17.620 9.929 34.154 -99.200 -91.000 TYR 209 0.840 24.929 10.817 54.236 -99.200 -91.000 TYR 211 0.840 33.760 15.300 47.348 -99.200 -91.000 PHE 230 1.000 34.210 1.361 50.803 -99.200 -91.000 PHE 246 1.000 32.315 -12.324 56.561 -99.200 -91.000 PHE 250 1.000 32.754 -9.758 51.924 -99.200 -91.000 TRP 251 1.040 34.985 -6.567 55.164 -99.200 -91.000 TRP6 251 1.020 32.655 -6.447 55.493 -99.200 -91.000 TRP 259 1.040 28.801 -18.355 54.878 -99.200 -91.000 TRP6 259 1.020 28.639 -16.212 53.911 -99.200 -91.000 TRP 266 1.040 20.574 -14.932 52.967 -99.200 -91.000 TRP6 266 1.020 21.864 -13.746 51.372 -99.200 -91.000 PHE 269 1.000 26.802 -10.539 55.836 -99.200 -91.000 TYR 275 0.840 15.931 7.652 56.276 -99.200 -91.000 PHE 285 1.000 11.463 8.639 48.445 -99.200 -91.000 TYR 294 0.840 24.478 -5.286 52.184 -99.200 -91.000 TYR 309 0.840 26.157 -15.015 48.450 -99.200 -91.000 PHE 311 1.000 30.760 -4.707 51.100 -99.200 -91.000 PHE 330 1.000 13.935 -0.698 46.429 -99.200 -91.000 TYR 331 0.840 7.516 0.209 37.744 -99.200 -91.000 PHE 334 1.000 15.354 5.921 35.834 -99.200 -91.000 PHE 343 1.000 14.185 5.356 43.820 -99.200 -91.000 HIS 349 0.900 8.331 -8.125 47.516 -99.200 -91.000 HIS 351 0.900 10.009 -11.836 49.410 -99.200 -91.000 PHE 354 1.000 13.555 -14.856 60.442 -99.200 -91.000 PHE 363 1.000 11.092 7.767 57.532 -99.200 -91.000 TYR 373 0.840 30.717 18.930 47.700 -99.200 -91.000