============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 62 rings ring int. center anis. iso. PHE 1 1.000 15.653 1.418 3.861 -99.200 -91.000 TYR 17 0.840 17.901 31.374 9.428 -99.200 -91.000 PHE 33 1.000 17.105 23.351 14.818 -99.200 -91.000 TYR 41 0.840 22.419 32.596 14.385 -99.200 -91.000 TYR 43 0.840 21.159 39.182 6.612 -99.200 -91.000 HIS 63 0.900 10.436 49.757 22.640 -99.200 -91.000 TYR 64 0.840 11.857 48.969 14.328 -99.200 -91.000 HIS 82 0.900 11.575 29.512 29.562 -99.200 -91.000 PHE 85 1.000 21.293 33.225 30.890 -99.200 -91.000 PHE 118 1.000 10.239 39.431 33.333 -99.200 -91.000 TYR 129 0.840 7.205 38.917 37.484 -99.200 -91.000 PHE 145 1.000 -0.457 29.741 29.267 -99.200 -91.000 PHE 147 1.000 0.964 34.634 25.692 -99.200 -91.000 PHE 161 1.000 -5.028 32.977 24.862 -99.200 -91.000 PHE 162 1.000 -5.654 38.410 31.427 -99.200 -91.000 PHE 170 1.000 -1.543 42.442 29.653 -99.200 -91.000 PHE 182 1.000 -8.476 48.622 28.270 -99.200 -91.000 PHE 189 1.000 -9.620 43.711 22.074 -99.200 -91.000 PHE 232 1.000 -6.915 45.035 7.957 -99.200 -91.000 TYR 235 0.840 -6.445 39.176 3.167 -99.200 -91.000 TRP 242 1.040 3.585 41.641 14.705 -99.200 -91.000 TRP6 242 1.020 4.150 43.384 13.221 -99.200 -91.000 TYR 245 0.840 0.732 52.293 15.129 -99.200 -91.000 PHE 264 1.000 -3.617 43.622 3.890 -99.200 -91.000 HIS 277 0.900 3.523 36.580 4.170 -99.200 -91.000 TRP 283 1.040 18.102 45.696 7.994 -99.200 -91.000 TRP6 283 1.020 18.834 44.528 6.082 -99.200 -91.000 HIS 291 0.900 7.102 32.616 2.264 -99.200 -91.000 TRP 329 1.040 -13.017 24.363 2.723 -99.200 -91.000 TRP6 329 1.020 -13.005 25.882 4.535 -99.200 -91.000 PHE 333 1.000 -20.437 16.550 15.983 -99.200 -91.000 TYR 341 0.840 -3.883 24.482 4.406 -99.200 -91.000 HIS 359 0.900 -4.544 22.364 15.451 -99.200 -91.000 PHE 363 1.000 -7.922 28.327 22.621 -99.200 -91.000 TRP 370 1.040 9.190 23.272 7.636 -99.200 -91.000 TRP6 370 1.020 9.480 22.049 5.637 -99.200 -91.000 PHE 373 1.000 6.603 17.251 14.732 -99.200 -91.000 PHE 382 1.000 3.679 6.529 6.674 -99.200 -91.000 HIS 383 0.900 -0.800 9.960 -0.153 -99.200 -91.000 TYR 389 0.840 -7.910 20.256 16.869 -99.200 -91.000 TYR 395 0.840 -9.736 28.157 8.938 -99.200 -91.000 TRP 399 1.040 -13.464 25.733 13.601 -99.200 -91.000 TRP6 399 1.020 -15.146 24.102 13.349 -99.200 -91.000 TRP 421 1.040 -12.029 14.476 2.491 -99.200 -91.000 TRP6 421 1.020 -9.693 14.648 2.264 -99.200 -91.000 TYR 432 0.840 -0.662 3.793 9.784 -99.200 -91.000 TYR 436 0.840 5.546 17.499 20.928 -99.200 -91.000 TYR 438 0.840 -6.538 19.472 22.715 -99.200 -91.000 TYR 441 0.840 -7.195 15.311 25.260 -99.200 -91.000 PHE 454 1.000 -7.290 7.836 13.077 -99.200 -91.000 TRP 466 1.040 -8.286 17.018 30.171 -99.200 -91.000 TRP6 466 1.020 -6.995 18.703 29.150 -99.200 -91.000 TYR 470 0.840 -6.020 22.539 38.337 -99.200 -91.000 PHE 477 1.000 1.167 25.182 30.280 -99.200 -91.000 PHE 480 1.000 -4.950 26.977 27.231 -99.200 -91.000 HIS 500 0.900 -12.935 7.089 28.847 -99.200 -91.000 HIS 512 0.900 5.010 12.880 27.667 -99.200 -91.000 PHE 538 1.000 3.263 0.226 26.669 -99.200 -91.000 HIS 541 0.900 10.351 4.700 21.047 -99.200 -91.000 HIS 548 0.900 4.699 20.350 25.109 -99.200 -91.000 PHE 565 1.000 13.673 4.321 12.658 -99.200 -91.000 PHE 566 1.000 3.538 2.718 16.249 -99.200 -91.000