============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. PHE 5 1.000 4.330 7.363 42.660 -99.200 -91.000 TYR 6 0.840 11.389 3.302 46.674 -99.200 -91.000 TRP 15 1.040 15.794 12.224 44.141 -99.200 -91.000 TRP6 15 1.020 15.983 12.000 41.792 -99.200 -91.000 TYR 21 0.840 11.148 3.619 37.466 -99.200 -91.000 TYR 32 0.840 26.000 14.740 34.223 -99.200 -91.000 PHE 39 1.000 17.193 -3.869 37.352 -99.200 -91.000 PHE 56 1.000 4.693 22.748 36.886 -99.200 -91.000 HIS 61 0.900 12.797 28.697 36.184 -99.200 -91.000 TYR 66 0.840 3.243 22.119 26.953 -99.200 -91.000 HIS 74 0.900 7.248 14.461 17.923 -99.200 -91.000 HIS 77 0.900 16.469 7.568 15.347 -99.200 -91.000 PHE 87 1.000 8.395 8.771 38.565 -99.200 -91.000 PHE 96 1.000 2.256 18.202 37.543 -99.200 -91.000 TYR 100 0.840 10.334 12.492 40.937 -99.200 -91.000 HIS 104 0.900 16.426 3.349 26.571 -99.200 -91.000 HIS 123 0.900 35.083 4.384 18.745 -99.200 -91.000 PHE 126 1.000 28.524 2.181 16.123 -99.200 -91.000 TYR 129 0.840 24.477 5.097 10.201 -99.200 -91.000 TYR 137 0.840 12.616 10.513 15.297 -99.200 -91.000 HIS 139 0.900 18.398 18.773 11.712 -99.200 -91.000 HIS 145 0.900 20.959 19.400 20.605 -99.200 -91.000 PHE 166 1.000 15.772 15.809 22.222 -99.200 -91.000 HIS 171 0.900 24.255 26.729 27.178 -99.200 -91.000 TYR 179 0.840 40.540 27.447 25.653 -99.200 -91.000 TRP 184 1.040 35.851 26.376 22.482 -99.200 -91.000 TRP6 184 1.020 36.935 24.930 24.020 -99.200 -91.000 TYR 185 0.840 32.325 21.118 20.474 -99.200 -91.000 TRP 194 1.040 27.163 36.649 11.398 -99.200 -91.000 TRP6 194 1.020 28.561 35.218 10.130 -99.200 -91.000 HIS 196 0.900 14.933 35.933 12.317 -99.200 -91.000 TYR 197 0.840 18.867 29.564 15.431 -99.200 -91.000 TRP 204 1.040 29.992 25.331 12.492 -99.200 -91.000 TRP6 204 1.020 31.155 26.143 10.588 -99.200 -91.000 PHE 220 1.000 36.263 25.866 13.316 -99.200 -91.000 HIS 225 0.900 30.691 35.151 22.048 -99.200 -91.000 TYR 255 0.840 34.263 42.088 13.471 -99.200 -91.000 PHE 267 1.000 37.911 21.947 5.275 -99.200 -91.000 PHE 271 1.000 40.233 18.561 9.486 -99.200 -91.000 HIS 302 0.900 30.585 11.700 1.944 -99.200 -91.000 TYR 304 0.840 33.852 8.855 7.311 -99.200 -91.000 PHE 305 1.000 28.631 8.856 7.826 -99.200 -91.000 TYR 308 0.840 29.261 1.628 10.783 -99.200 -91.000 HIS 309 0.900 22.487 5.201 3.469 -99.200 -91.000 TYR 320 0.840 7.772 19.356 19.115 -99.200 -91.000 PHE 324 1.000 5.527 24.293 23.206 -99.200 -91.000 TRP 334 1.040 3.076 28.572 29.941 -99.200 -91.000 TRP6 334 1.020 3.001 27.652 27.760 -99.200 -91.000 TYR 339 0.840 -2.287 16.409 36.737 -99.200 -91.000 PHE 345 1.000 5.344 7.962 28.928 -99.200 -91.000