============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 55 rings ring int. center anis. iso. PHE 6 1.000 46.368 39.366 19.480 -99.200 -91.000 HIS 11 0.900 40.331 31.035 21.712 -99.200 -91.000 TYR 12 0.840 34.283 33.230 15.101 -99.200 -91.000 HIS 21 0.900 25.317 23.555 19.626 -99.200 -91.000 HIS 26 0.900 13.962 20.121 17.707 -99.200 -91.000 HIS 43 0.900 6.125 27.549 25.156 -99.200 -91.000 PHE 47 1.000 16.576 32.829 29.442 -99.200 -91.000 HIS 50 0.900 24.152 26.422 23.627 -99.200 -91.000 PHE 54 1.000 26.766 37.501 19.573 -99.200 -91.000 HIS 58 0.900 31.638 21.405 25.284 -99.200 -91.000 TYR 67 0.840 2.932 28.378 35.675 -99.200 -91.000 PHE 70 1.000 4.531 33.141 33.338 -99.200 -91.000 TRP 73 1.040 1.830 41.454 33.778 -99.200 -91.000 TRP6 73 1.020 3.199 43.383 33.736 -99.200 -91.000 PHE 89 1.000 12.130 21.476 35.465 -99.200 -91.000 TYR 101 0.840 12.981 23.891 45.255 -99.200 -91.000 PHE 111 1.000 18.379 20.319 34.046 -99.200 -91.000 HIS 119 0.900 24.669 25.048 35.390 -99.200 -91.000 PHE 143 1.000 30.784 39.615 7.832 -99.200 -91.000 PHE 146 1.000 32.484 43.338 12.521 -99.200 -91.000 TYR 147 0.840 27.766 42.731 13.759 -99.200 -91.000 TYR 150 0.840 33.646 43.767 19.140 -99.200 -91.000 HIS 152 0.900 35.638 32.917 20.949 -99.200 -91.000 TRP 157 1.040 40.913 40.817 27.999 -99.200 -91.000 TRP6 157 1.020 39.281 42.353 28.728 -99.200 -91.000 PHE 171 1.000 31.738 44.751 34.101 -99.200 -91.000 PHE 174 1.000 22.528 41.426 28.308 -99.200 -91.000 PHE 191 1.000 19.389 47.755 18.058 -99.200 -91.000 PHE 198 1.000 4.280 47.368 30.509 -99.200 -91.000 PHE 212 1.000 24.330 48.734 10.441 -99.200 -91.000 TYR 218 0.840 32.947 45.629 8.129 -99.200 -91.000 HIS 222 0.900 30.417 38.387 4.176 -99.200 -91.000 PHE 233 1.000 44.983 44.181 16.420 -99.200 -91.000 PHE 234 1.000 39.490 50.705 13.778 -99.200 -91.000 PHE 239 1.000 35.618 45.581 24.882 -99.200 -91.000 TYR 242 0.840 33.314 53.893 24.239 -99.200 -91.000 TYR 243 0.840 33.272 49.937 27.470 -99.200 -91.000 TYR 246 0.840 31.209 55.415 28.809 -99.200 -91.000 PHE 248 1.000 31.950 52.372 32.567 -99.200 -91.000 HIS 257 0.900 20.120 58.845 24.222 -99.200 -91.000 HIS 261 0.900 24.353 62.747 33.776 -99.200 -91.000 TYR 265 0.840 19.361 53.089 34.168 -99.200 -91.000 HIS 272 0.900 10.179 49.417 32.283 -99.200 -91.000 TRP 284 1.040 0.558 41.393 42.195 -99.200 -91.000 TRP6 284 1.020 1.454 41.500 44.379 -99.200 -91.000 HIS 287 0.900 -3.864 34.694 41.749 -99.200 -91.000 HIS 291 0.900 -7.183 31.318 41.349 -99.200 -91.000 PHE 302 1.000 1.793 46.605 43.798 -99.200 -91.000 TYR 318 0.840 32.308 49.195 36.133 -99.200 -91.000 PHE 323 1.000 19.106 44.547 24.385 -99.200 -91.000 TYR 326 0.840 14.260 50.998 29.438 -99.200 -91.000 HIS 340 0.900 40.928 41.842 38.032 -99.200 -91.000 PHE 345 1.000 37.599 46.934 29.874 -99.200 -91.000 PHE 360 1.000 44.632 33.919 21.433 -99.200 -91.000 PHE 364 1.000 42.595 36.744 23.769 -99.200 -91.000