============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 51 rings ring int. center anis. iso. TYR 8 0.840 30.772 40.964 19.792 -99.200 -91.000 TYR 15 0.840 24.886 49.645 19.213 -99.200 -91.000 TYR 19 0.840 21.368 47.684 13.450 -99.200 -91.000 HIS 29 0.900 10.557 23.381 13.880 -99.200 -91.000 TYR 30 0.840 17.186 26.665 17.750 -99.200 -91.000 PHE 44 1.000 16.443 41.178 21.344 -99.200 -91.000 TYR 62 0.840 14.605 40.483 32.796 -99.200 -91.000 HIS 68 0.900 17.128 41.319 39.217 -99.200 -91.000 PHE 83 1.000 34.786 38.526 34.376 -99.200 -91.000 PHE 98 1.000 30.588 33.927 18.872 -99.200 -91.000 TRP 99 1.040 35.586 40.605 24.590 -99.200 -91.000 TRP6 99 1.020 37.462 41.033 23.180 -99.200 -91.000 TYR 102 0.840 38.972 32.312 28.602 -99.200 -91.000 HIS 126 0.900 32.663 30.889 28.815 -99.200 -91.000 TYR 144 0.840 19.709 22.871 17.191 -99.200 -91.000 HIS 153 0.900 31.517 32.065 8.955 -99.200 -91.000 TYR 165 0.840 33.731 34.462 -3.531 -99.200 -91.000 HIS 169 0.900 36.073 40.289 -3.732 -99.200 -91.000 TRP 171 1.040 44.061 37.235 -9.598 -99.200 -91.000 TRP6 171 1.020 45.957 38.361 -10.476 -99.200 -91.000 TRP 177 1.040 38.889 39.257 -17.496 -99.200 -91.000 TRP6 177 1.020 36.811 39.979 -16.602 -99.200 -91.000 HIS 185 0.900 44.954 26.095 -5.238 -99.200 -91.000 TYR 187 0.840 41.065 21.606 -8.637 -99.200 -91.000 HIS 193 0.900 34.673 10.281 -2.048 -99.200 -91.000 PHE 213 1.000 26.328 22.995 -2.504 -99.200 -91.000 HIS 216 0.900 30.903 10.350 -4.067 -99.200 -91.000 HIS 218 0.900 33.464 9.466 2.786 -99.200 -91.000 TYR 219 0.840 28.328 9.693 10.551 -99.200 -91.000 HIS 223 0.900 28.044 7.161 21.308 -99.200 -91.000 TRP 237 1.040 30.685 4.258 11.500 -99.200 -91.000 TRP6 237 1.020 30.656 5.938 13.155 -99.200 -91.000 HIS 238 0.900 35.212 6.820 6.657 -99.200 -91.000 TYR 245 0.840 41.591 13.083 9.788 -99.200 -91.000 HIS 258 0.900 36.378 16.125 24.295 -99.200 -91.000 HIS 263 0.900 48.876 21.500 18.806 -99.200 -91.000 PHE 273 1.000 43.743 15.590 6.855 -99.200 -91.000 TYR 278 0.840 40.252 22.109 -1.368 -99.200 -91.000 TYR 305 0.840 42.780 25.692 8.735 -99.200 -91.000 TRP 310 1.040 41.294 32.950 14.129 -99.200 -91.000 TRP6 310 1.020 42.831 33.732 12.501 -99.200 -91.000 PHE 311 1.000 46.833 28.421 21.923 -99.200 -91.000 HIS 319 0.900 47.340 32.157 14.126 -99.200 -91.000 TRP 321 1.040 46.657 28.725 11.177 -99.200 -91.000 TRP6 321 1.020 44.911 27.771 12.415 -99.200 -91.000 TYR 326 0.840 46.558 28.323 -2.884 -99.200 -91.000 HIS 332 0.900 35.181 32.348 18.195 -99.200 -91.000 TYR 344 0.840 24.570 35.292 21.048 -99.200 -91.000 PHE 355 1.000 19.672 32.175 39.063 -99.200 -91.000 PHE 356 1.000 18.024 37.405 38.092 -99.200 -91.000 TYR 365 0.840 17.626 27.293 26.939 -99.200 -91.000