============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 78 rings ring int. center anis. iso. PHE 5 1.000 6.837 25.620 85.792 -99.200 -91.000 PHE 14 1.000 1.555 32.160 78.832 -99.200 -91.000 PHE 30 1.000 -2.222 11.571 40.469 -99.200 -91.000 HIS 31 0.900 -4.374 5.999 49.253 -99.200 -91.000 PHE 34 1.000 1.968 6.464 40.994 -99.200 -91.000 PHE 54 1.000 0.276 12.538 69.747 -99.200 -91.000 PHE 59 1.000 5.610 17.346 74.432 -99.200 -91.000 TYR 62 0.840 12.210 18.579 74.278 -99.200 -91.000 HIS 69 0.900 34.680 20.887 81.074 -99.200 -91.000 TYR 73 0.840 39.317 15.661 73.570 -99.200 -91.000 HIS 80 0.900 39.468 22.477 60.987 -99.200 -91.000 TYR 81 0.840 31.697 25.328 61.192 -99.200 -91.000 TYR 102 0.840 7.491 43.166 53.547 -99.200 -91.000 TYR 118 0.840 0.784 34.019 73.605 -99.200 -91.000 TYR 120 0.840 1.823 39.015 66.773 -99.200 -91.000 TYR 148 0.840 0.996 42.323 71.449 -99.200 -91.000 TYR 157 0.840 1.471 25.525 65.611 -99.200 -91.000 PHE 191 1.000 22.057 35.328 65.154 -99.200 -91.000 TYR 195 0.840 19.424 33.275 59.733 -99.200 -91.000 PHE 198 1.000 26.619 28.937 57.556 -99.200 -91.000 HIS 199 0.900 19.583 30.528 53.316 -99.200 -91.000 PHE 217 1.000 25.876 21.290 47.699 -99.200 -91.000 TRP 218 1.040 23.117 14.593 44.954 -99.200 -91.000 TRP6 218 1.020 22.350 15.862 46.811 -99.200 -91.000 HIS 228 0.900 39.338 5.527 52.318 -99.200 -91.000 PHE 232 1.000 27.699 10.497 62.166 -99.200 -91.000 TYR 234 0.840 24.093 13.373 64.795 -99.200 -91.000 TYR 237 0.840 21.962 17.434 65.388 -99.200 -91.000 TRP 245 1.040 26.662 19.170 71.849 -99.200 -91.000 TRP6 245 1.020 28.916 18.868 71.209 -99.200 -91.000 PHE 246 1.000 21.281 24.959 71.703 -99.200 -91.000 TYR 258 0.840 26.904 37.189 64.471 -99.200 -91.000 HIS 260 0.900 27.463 37.614 76.733 -99.200 -91.000 TYR 265 0.840 16.480 36.920 69.447 -99.200 -91.000 TYR 268 0.840 13.612 32.738 71.083 -99.200 -91.000 HIS 273 0.900 7.357 31.185 78.258 -99.200 -91.000 HIS 274 0.900 9.297 25.211 73.665 -99.200 -91.000 TYR 276 0.840 1.171 19.795 72.707 -99.200 -91.000 HIS 280 0.900 4.123 28.806 80.666 -99.200 -91.000 TYR 281 0.840 6.646 22.522 76.538 -99.200 -91.000 PHE 282 1.000 9.315 28.667 81.416 -99.200 -91.000 PHE 297 1.000 21.605 30.201 64.437 -99.200 -91.000 TYR 314 0.840 39.960 7.773 64.457 -99.200 -91.000 PHE 322 1.000 35.470 16.118 59.172 -99.200 -91.000 TYR 327 0.840 18.928 21.168 54.663 -99.200 -91.000 TYR 335 0.840 41.039 12.145 58.245 -99.200 -91.000 TRP 337 1.040 45.292 7.939 56.111 -99.200 -91.000 TRP6 337 1.020 45.822 10.238 56.011 -99.200 -91.000 TYR 351 0.840 31.508 15.083 74.028 -99.200 -91.000 PHE 364 1.000 27.745 3.209 63.816 -99.200 -91.000 TRP 369 1.040 31.644 8.796 46.148 -99.200 -91.000 TRP6 369 1.020 30.456 10.708 46.817 -99.200 -91.000 PHE 374 1.000 23.825 16.110 52.479 -99.200 -91.000 TYR 378 0.840 20.238 5.572 47.501 -99.200 -91.000 PHE 379 1.000 25.568 12.113 46.755 -99.200 -91.000 TYR 385 0.840 26.898 15.606 28.560 -99.200 -91.000 PHE 387 1.000 31.128 17.026 32.743 -99.200 -91.000 HIS 390 0.900 21.244 12.254 36.287 -99.200 -91.000 HIS 399 0.900 6.177 4.786 43.066 -99.200 -91.000 TRP 404 1.040 -0.945 9.598 51.700 -99.200 -91.000 TRP6 404 1.020 -2.765 9.145 53.157 -99.200 -91.000 HIS 414 0.900 1.880 16.324 45.742 -99.200 -91.000 TRP 423 1.040 14.861 14.828 35.636 -99.200 -91.000 TRP6 423 1.020 16.852 14.601 34.381 -99.200 -91.000 HIS 424 0.900 17.835 14.415 38.446 -99.200 -91.000 HIS 428 0.900 11.229 0.610 31.576 -99.200 -91.000 TYR 430 0.840 9.562 11.798 33.750 -99.200 -91.000 PHE 433 1.000 5.951 9.976 39.041 -99.200 -91.000 PHE 451 1.000 14.602 10.994 30.637 -99.200 -91.000 TRP 458 1.040 20.538 17.961 35.914 -99.200 -91.000 TRP6 458 1.020 22.050 16.220 35.372 -99.200 -91.000 PHE 462 1.000 24.842 20.681 36.110 -99.200 -91.000 HIS 463 0.900 25.514 24.492 29.399 -99.200 -91.000 HIS 464 0.900 22.113 29.147 31.772 -99.200 -91.000 HIS 465 0.900 28.794 33.612 38.026 -99.200 -91.000 HIS 466 0.900 23.866 28.705 38.982 -99.200 -91.000 HIS 467 0.900 26.447 36.910 44.185 -99.200 -91.000 HIS 468 0.900 29.004 30.402 43.841 -99.200 -91.000