============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 79 rings ring int. center anis. iso. PHE 13 1.000 42.218 11.373 -47.547 -99.200 -91.000 HIS 15 0.900 45.968 7.524 -38.112 -99.200 -91.000 TRP 17 1.040 38.525 6.250 -46.218 -99.200 -91.000 TRP6 17 1.020 36.650 7.674 -46.438 -99.200 -91.000 TYR 20 0.840 33.881 8.735 -41.753 -99.200 -91.000 TYR 23 0.840 37.388 2.642 -33.859 -99.200 -91.000 PHE 25 1.000 30.470 4.863 -45.003 -99.200 -91.000 HIS 27 0.900 26.210 7.128 -37.130 -99.200 -91.000 HIS 37 0.900 27.804 6.700 -33.806 -99.200 -91.000 TRP 44 1.040 21.218 14.018 -45.241 -99.200 -91.000 TRP6 44 1.020 20.998 16.377 -45.278 -99.200 -91.000 HIS 70 0.900 27.310 7.669 -47.693 -99.200 -91.000 PHE 76 1.000 22.126 14.849 -50.025 -99.200 -91.000 PHE 86 1.000 28.581 29.154 -44.685 -99.200 -91.000 TYR 92 0.840 26.312 16.751 -46.377 -99.200 -91.000 TYR 100 0.840 29.042 15.467 -63.498 -99.200 -91.000 PHE 133 1.000 12.323 25.071 -47.231 -99.200 -91.000 PHE 135 1.000 18.665 30.749 -52.165 -99.200 -91.000 TYR 143 0.840 13.019 33.140 -43.195 -99.200 -91.000 HIS 151 0.900 7.975 22.946 -47.160 -99.200 -91.000 TRP 171 1.040 22.589 27.083 -54.001 -99.200 -91.000 TRP6 171 1.020 20.294 26.466 -54.008 -99.200 -91.000 TYR 183 0.840 18.636 24.187 -59.382 -99.200 -91.000 TYR 193 0.840 17.870 42.413 -52.368 -99.200 -91.000 PHE 205 1.000 36.192 53.179 -43.725 -99.200 -91.000 PHE 220 1.000 24.378 45.020 -46.485 -99.200 -91.000 TRP 227 1.040 38.082 41.857 -44.911 -99.200 -91.000 TRP6 227 1.020 39.049 40.927 -46.875 -99.200 -91.000 PHE 234 1.000 30.072 40.422 -49.892 -99.200 -91.000 TYR 235 0.840 34.097 41.750 -47.439 -99.200 -91.000 TYR 237 0.840 32.212 31.277 -52.466 -99.200 -91.000 TYR 242 0.840 37.487 38.944 -63.588 -99.200 -91.000 TYR 244 0.840 31.528 29.130 -62.908 -99.200 -91.000 PHE 249 1.000 29.127 35.205 -62.491 -99.200 -91.000 TYR 252 0.840 28.820 38.525 -58.712 -99.200 -91.000 TRP 256 1.040 38.362 40.774 -53.897 -99.200 -91.000 TRP6 256 1.020 40.503 41.450 -54.669 -99.200 -91.000 HIS 266 0.900 39.659 53.812 -44.780 -99.200 -91.000 HIS 270 0.900 51.576 47.957 -39.976 -99.200 -91.000 PHE 279 1.000 48.521 40.260 -36.345 -99.200 -91.000 TYR 283 0.840 35.081 52.135 -39.192 -99.200 -91.000 TYR 288 0.840 39.715 51.915 -37.761 -99.200 -91.000 HIS 294 0.900 43.311 28.896 -38.143 -99.200 -91.000 PHE 298 1.000 38.998 35.238 -46.311 -99.200 -91.000 PHE 303 1.000 43.764 42.049 -49.687 -99.200 -91.000 PHE 315 1.000 44.373 45.115 -55.136 -99.200 -91.000 PHE 318 1.000 46.898 44.613 -46.983 -99.200 -91.000 TYR 330 0.840 49.346 27.982 -37.944 -99.200 -91.000 TRP 342 1.040 45.747 37.432 -33.506 -99.200 -91.000 TRP6 342 1.020 45.158 35.759 -35.077 -99.200 -91.000 TRP 344 1.040 46.327 44.447 -33.380 -99.200 -91.000 TRP6 344 1.020 45.020 42.758 -34.405 -99.200 -91.000 PHE 356 1.000 53.208 34.472 -26.755 -99.200 -91.000 TYR 357 0.840 51.813 43.646 -27.046 -99.200 -91.000 PHE 362 1.000 50.223 36.166 -31.131 -99.200 -91.000 TYR 363 0.840 45.766 41.142 -26.268 -99.200 -91.000 TYR 369 0.840 44.576 23.481 -35.692 -99.200 -91.000 PHE 379 1.000 51.483 29.729 -43.760 -99.200 -91.000 TYR 380 0.840 47.767 25.404 -53.169 -99.200 -91.000 TYR 381 0.840 44.568 30.356 -53.029 -99.200 -91.000 HIS 383 0.900 55.243 26.552 -53.724 -99.200 -91.000 TYR 391 0.840 55.918 32.853 -49.339 -99.200 -91.000 TRP 394 1.040 57.194 29.821 -43.485 -99.200 -91.000 TRP6 394 1.020 56.536 32.092 -43.723 -99.200 -91.000 TRP 396 1.040 57.529 18.942 -43.968 -99.200 -91.000 TRP6 396 1.020 56.376 16.998 -44.674 -99.200 -91.000 PHE 399 1.000 51.116 16.510 -42.905 -99.200 -91.000 PHE 412 1.000 45.516 13.333 -38.228 -99.200 -91.000 TYR 427 0.840 38.411 21.432 -27.804 -99.200 -91.000 PHE 433 1.000 36.600 22.443 -40.427 -99.200 -91.000 PHE 435 1.000 38.511 12.402 -43.246 -99.200 -91.000 TYR 441 0.840 43.430 24.684 -49.528 -99.200 -91.000 TYR 443 0.840 48.620 14.887 -53.009 -99.200 -91.000 HIS 446 0.900 54.871 19.798 -49.315 -99.200 -91.000 TRP 452 1.040 44.680 18.550 -59.224 -99.200 -91.000 TRP6 452 1.020 44.253 16.495 -60.314 -99.200 -91.000 PHE 462 1.000 39.191 21.576 -62.451 -99.200 -91.000 TYR 464 0.840 41.309 24.372 -55.218 -99.200 -91.000 HIS 469 0.900 34.715 19.760 -51.418 -99.200 -91.000