============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 72 rings ring int. center anis. iso. PHE 6 1.000 23.216 44.045 61.469 -99.200 -91.000 PHE 17 1.000 32.201 55.069 46.388 -99.200 -91.000 TYR 25 0.840 31.219 40.985 34.140 -99.200 -91.000 TYR 31 0.840 38.133 51.076 53.027 -99.200 -91.000 PHE 35 1.000 29.750 47.814 55.723 -99.200 -91.000 TYR 60 0.840 37.588 44.275 54.761 -99.200 -91.000 TYR 62 0.840 37.847 43.557 49.102 -99.200 -91.000 PHE 64 1.000 33.567 40.025 41.270 -99.200 -91.000 PHE 70 1.000 23.362 52.401 32.118 -99.200 -91.000 PHE 93 1.000 31.973 52.439 40.563 -99.200 -91.000 TYR 95 0.840 28.114 51.104 34.501 -99.200 -91.000 TYR 106 0.840 10.351 36.121 14.508 -99.200 -91.000 TRP 115 1.040 13.803 34.405 4.096 -99.200 -91.000 TRP6 115 1.020 15.564 35.826 3.435 -99.200 -91.000 PHE 120 1.000 14.485 47.690 11.763 -99.200 -91.000 PHE 131 1.000 17.100 40.190 8.528 -99.200 -91.000 PHE 139 1.000 26.110 51.874 7.674 -99.200 -91.000 HIS 146 0.900 17.595 54.818 2.907 -99.200 -91.000 TYR 148 0.840 20.482 49.921 -0.175 -99.200 -91.000 TYR 151 0.840 19.897 38.313 2.513 -99.200 -91.000 HIS 154 0.900 15.617 36.426 -0.300 -99.200 -91.000 PHE 185 1.000 26.408 52.069 -2.388 -99.200 -91.000 TYR 192 0.840 33.714 60.463 -18.272 -99.200 -91.000 TYR 198 0.840 26.251 55.178 -12.352 -99.200 -91.000 TYR 204 0.840 25.435 32.494 -14.415 -99.200 -91.000 TYR 215 0.840 24.604 41.761 -13.866 -99.200 -91.000 PHE 225 1.000 21.484 53.178 -5.376 -99.200 -91.000 TYR 237 0.840 37.720 34.441 -16.258 -99.200 -91.000 HIS 246 0.900 42.746 53.085 -3.896 -99.200 -91.000 TYR 253 0.840 42.120 47.396 -7.549 -99.200 -91.000 PHE 254 1.000 36.249 42.245 -12.254 -99.200 -91.000 TYR 257 0.840 36.360 28.477 -6.272 -99.200 -91.000 PHE 263 1.000 40.169 39.077 -13.989 -99.200 -91.000 TYR 270 0.840 29.727 51.268 -17.905 -99.200 -91.000 PHE 271 1.000 30.134 55.520 -15.274 -99.200 -91.000 TRP 280 1.040 31.559 47.697 -20.625 -99.200 -91.000 TRP6 280 1.020 33.648 48.790 -20.550 -99.200 -91.000 PHE 291 1.000 36.517 44.357 -18.484 -99.200 -91.000 PHE 295 1.000 47.777 40.912 -7.396 -99.200 -91.000 TRP 302 1.040 43.438 30.953 -2.205 -99.200 -91.000 TRP6 302 1.020 44.056 28.687 -1.899 -99.200 -91.000 PHE 304 1.000 40.792 36.642 -3.908 -99.200 -91.000 PHE 307 1.000 37.016 42.200 3.423 -99.200 -91.000 HIS 309 0.900 44.538 52.018 6.282 -99.200 -91.000 TYR 314 0.840 47.269 48.611 5.327 -99.200 -91.000 TYR 316 0.840 44.706 43.882 6.658 -99.200 -91.000 PHE 317 1.000 44.249 41.116 -2.022 -99.200 -91.000 HIS 323 0.900 39.212 27.618 6.768 -99.200 -91.000 TYR 324 0.840 45.675 32.190 3.263 -99.200 -91.000 PHE 325 1.000 41.005 38.457 6.802 -99.200 -91.000 TYR 329 0.840 46.618 51.919 -4.819 -99.200 -91.000 PHE 336 1.000 45.108 47.483 -3.457 -99.200 -91.000 TYR 340 0.840 53.060 40.999 3.044 -99.200 -91.000 PHE 342 1.000 48.446 41.388 8.522 -99.200 -91.000 TYR 346 0.840 48.568 27.446 1.703 -99.200 -91.000 TYR 351 0.840 38.546 31.261 19.219 -99.200 -91.000 PHE 368 1.000 41.277 48.033 6.862 -99.200 -91.000 TYR 374 0.840 46.437 51.753 16.747 -99.200 -91.000 TYR 380 0.840 41.437 54.325 9.804 -99.200 -91.000 PHE 382 1.000 40.088 43.589 8.331 -99.200 -91.000 TYR 383 0.840 37.658 46.047 15.686 -99.200 -91.000 PHE 384 1.000 38.692 38.039 10.990 -99.200 -91.000 PHE 390 1.000 29.837 28.969 16.122 -99.200 -91.000 TYR 404 0.840 34.950 44.824 19.617 -99.200 -91.000 TRP 419 1.040 26.299 26.652 18.787 -99.200 -91.000 TRP6 419 1.020 23.989 26.445 19.231 -99.200 -91.000 PHE 432 1.000 27.929 38.368 17.699 -99.200 -91.000 TYR 440 0.840 32.978 51.709 13.937 -99.200 -91.000 PHE 446 1.000 32.468 47.313 15.201 -99.200 -91.000 TYR 447 0.840 23.685 49.128 12.502 -99.200 -91.000 HIS 449 0.900 23.350 38.135 7.427 -99.200 -91.000 HIS 454 0.900 18.027 31.858 10.412 -99.200 -91.000