============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 80 rings ring int. center anis. iso. PHE 23 1.000 70.407 14.154 -15.379 -99.200 -91.000 PHE 28 1.000 68.467 15.601 0.377 -99.200 -91.000 PHE 38 1.000 67.197 8.092 16.443 -99.200 -91.000 HIS 40 0.900 68.297 20.006 13.125 -99.200 -91.000 PHE 44 1.000 77.736 14.232 -1.512 -99.200 -91.000 TYR 48 0.840 76.879 16.085 -5.903 -99.200 -91.000 PHE 56 1.000 63.139 6.316 -8.750 -99.200 -91.000 PHE 86 1.000 38.713 3.920 -10.737 -99.200 -91.000 TYR 91 0.840 45.619 -4.150 -3.254 -99.200 -91.000 TYR 106 0.840 71.396 8.634 -1.643 -99.200 -91.000 PHE 110 1.000 61.961 11.679 -12.466 -99.200 -91.000 TRP 126 1.040 55.619 13.877 -4.858 -99.200 -91.000 TRP6 126 1.020 53.368 14.514 -4.875 -99.200 -91.000 TYR 128 0.840 58.600 10.513 0.587 -99.200 -91.000 PHE 132 1.000 45.751 4.008 2.633 -99.200 -91.000 TYR 134 0.840 58.513 -0.017 -0.041 -99.200 -91.000 TYR 140 0.840 54.816 9.416 -4.379 -99.200 -91.000 TYR 145 0.840 52.428 16.318 -12.292 -99.200 -91.000 PHE 158 1.000 57.912 15.237 -10.232 -99.200 -91.000 TYR 163 0.840 59.537 13.594 4.051 -99.200 -91.000 PHE 168 1.000 64.363 4.745 11.666 -99.200 -91.000 PHE 170 1.000 59.187 14.832 11.176 -99.200 -91.000 HIS 187 0.900 65.983 21.830 10.628 -99.200 -91.000 TRP 195 1.040 71.827 19.120 -4.315 -99.200 -91.000 TRP6 195 1.020 71.047 18.775 -6.504 -99.200 -91.000 PHE 203 1.000 70.670 18.392 -12.520 -99.200 -91.000 PHE 213 1.000 53.651 18.688 -7.327 -99.200 -91.000 HIS 224 0.900 53.716 21.556 9.950 -99.200 -91.000 TYR 229 0.840 64.360 28.125 10.127 -99.200 -91.000 TYR 235 0.840 70.787 27.993 0.744 -99.200 -91.000 PHE 241 1.000 58.619 27.625 -0.038 -99.200 -91.000 HIS 242 0.900 60.686 31.306 -6.289 -99.200 -91.000 TYR 254 0.840 49.525 17.173 17.405 -99.200 -91.000 HIS 255 0.900 47.456 23.918 21.577 -99.200 -91.000 TYR 266 0.840 63.045 9.303 23.514 -99.200 -91.000 PHE 269 1.000 61.654 4.079 17.866 -99.200 -91.000 TYR 272 0.840 56.078 -0.424 21.464 -99.200 -91.000 HIS 297 0.900 60.889 -2.077 9.439 -99.200 -91.000 TYR 303 0.840 53.980 5.280 18.278 -99.200 -91.000 PHE 309 1.000 44.595 1.427 18.565 -99.200 -91.000 PHE 315 1.000 54.168 14.251 9.053 -99.200 -91.000 PHE 318 1.000 57.757 8.422 17.220 -99.200 -91.000 TYR 332 0.840 45.168 24.675 13.212 -99.200 -91.000 PHE 335 1.000 49.799 28.403 7.507 -99.200 -91.000 TYR 340 0.840 50.726 33.911 5.578 -99.200 -91.000 TYR 345 0.840 47.517 28.761 0.097 -99.200 -91.000 PHE 357 1.000 43.362 8.234 7.413 -99.200 -91.000 HIS 369 0.900 30.300 1.331 22.686 -99.200 -91.000 TRP 373 1.040 37.479 3.573 19.357 -99.200 -91.000 TRP6 373 1.020 39.676 2.781 19.119 -99.200 -91.000 TYR 376 0.840 44.762 5.641 21.716 -99.200 -91.000 PHE 378 1.000 41.720 13.930 17.925 -99.200 -91.000 TYR 379 0.840 45.343 10.430 27.663 -99.200 -91.000 TYR 393 0.840 31.383 16.921 12.458 -99.200 -91.000 PHE 403 1.000 31.158 14.110 4.423 -99.200 -91.000 PHE 415 1.000 32.930 3.416 7.640 -99.200 -91.000 PHE 427 1.000 43.347 14.125 6.297 -99.200 -91.000 TRP 444 1.040 43.167 29.668 -8.474 -99.200 -91.000 TRP6 444 1.020 44.997 31.131 -8.303 -99.200 -91.000 TYR 446 0.840 42.207 19.826 -5.062 -99.200 -91.000 HIS 450 0.900 38.482 11.689 -8.096 -99.200 -91.000 HIS 452 0.900 28.394 10.913 -4.505 -99.200 -91.000 PHE 457 1.000 30.551 -0.698 3.018 -99.200 -91.000 PHE 461 1.000 40.375 5.275 -1.998 -99.200 -91.000 HIS 462 0.900 44.637 11.070 2.999 -99.200 -91.000 PHE 468 1.000 42.403 8.498 -10.944 -99.200 -91.000 PHE 470 1.000 52.972 11.493 -8.695 -99.200 -91.000 TYR 480 0.840 43.557 15.561 -8.926 -99.200 -91.000 TYR 483 0.840 42.203 22.839 -13.785 -99.200 -91.000 PHE 484 1.000 47.531 20.059 -8.866 -99.200 -91.000 PHE 487 1.000 49.560 27.788 -8.290 -99.200 -91.000 HIS 490 0.900 51.918 30.525 -17.660 -99.200 -91.000 HIS 491 0.900 54.078 31.799 -9.307 -99.200 -91.000 TRP 502 1.040 40.319 26.182 -9.322 -99.200 -91.000 TRP6 502 1.020 41.953 24.507 -9.076 -99.200 -91.000 TYR 505 0.840 38.739 30.866 -0.243 -99.200 -91.000 HIS 516 0.900 31.764 16.946 -11.117 -99.200 -91.000 TYR 527 0.840 32.712 21.282 1.882 -99.200 -91.000 PHE 535 1.000 36.258 18.825 14.194 -99.200 -91.000 TYR 542 0.840 42.576 20.751 17.770 -99.200 -91.000