============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 97 rings ring int. center anis. iso. PHE 26 1.000 7.056 2.455 25.301 -99.200 -91.000 TYR 33 0.840 5.532 12.987 38.773 -99.200 -91.000 PHE 59 1.000 14.021 -1.538 19.815 -99.200 -91.000 PHE 78 1.000 10.940 5.502 17.240 -99.200 -91.000 TYR 79 0.840 15.533 11.245 14.251 -99.200 -91.000 HIS 88 0.900 23.428 -3.614 19.509 -99.200 -91.000 TYR 90 0.840 17.259 -6.562 16.144 -99.200 -91.000 TRP 98 1.040 28.791 -12.337 19.186 -99.200 -91.000 TRP6 98 1.020 27.348 -11.381 17.573 -99.200 -91.000 PHE 99 1.000 26.904 -11.549 29.576 -99.200 -91.000 HIS 102 0.900 31.198 -7.876 36.022 -99.200 -91.000 TRP 104 1.040 31.977 -3.917 31.367 -99.200 -91.000 TRP6 104 1.020 33.134 -4.123 33.420 -99.200 -91.000 TYR 134 0.840 26.209 -20.592 25.306 -99.200 -91.000 PHE 136 1.000 22.250 -12.485 30.135 -99.200 -91.000 TYR 148 0.840 20.386 -27.118 18.405 -99.200 -91.000 TYR 151 0.840 20.458 -17.458 11.349 -99.200 -91.000 HIS 164 0.900 10.064 -2.791 11.064 -99.200 -91.000 TYR 168 0.840 21.251 2.385 14.727 -99.200 -91.000 PHE 169 1.000 23.817 9.586 17.390 -99.200 -91.000 HIS 176 0.900 27.561 -2.806 34.714 -99.200 -91.000 PHE 177 1.000 32.709 1.564 33.926 -99.200 -91.000 PHE 187 1.000 22.168 13.061 23.187 -99.200 -91.000 PHE 190 1.000 20.545 11.984 17.119 -99.200 -91.000 TYR 191 0.840 18.883 18.058 21.899 -99.200 -91.000 TRP 199 1.040 9.073 9.386 20.453 -99.200 -91.000 TRP6 199 1.020 7.313 10.425 21.639 -99.200 -91.000 HIS 201 0.900 12.316 3.772 22.666 -99.200 -91.000 TYR 202 0.840 17.421 9.359 24.775 -99.200 -91.000 HIS 203 0.900 18.037 0.244 22.196 -99.200 -91.000 TYR 205 0.840 20.018 -7.181 28.094 -99.200 -91.000 PHE 214 1.000 23.128 9.279 26.608 -99.200 -91.000 HIS 218 0.900 15.007 14.126 25.159 -99.200 -91.000 PHE 229 1.000 21.159 17.112 39.364 -99.200 -91.000 TYR 254 0.840 37.514 -2.196 41.365 -99.200 -91.000 TYR 259 0.840 24.573 2.293 41.186 -99.200 -91.000 TYR 263 0.840 23.536 12.578 42.409 -99.200 -91.000 PHE 265 1.000 27.363 12.883 32.044 -99.200 -91.000 HIS 268 0.900 30.682 17.619 37.415 -99.200 -91.000 PHE 269 1.000 24.037 17.201 29.395 -99.200 -91.000 TYR 270 0.840 20.542 21.757 36.394 -99.200 -91.000 TYR 272 0.840 27.441 22.059 27.830 -99.200 -91.000 TYR 283 0.840 30.143 17.684 29.333 -99.200 -91.000 TRP 286 1.040 31.053 24.352 30.988 -99.200 -91.000 TRP6 286 1.020 30.546 22.634 32.535 -99.200 -91.000 TRP 295 1.040 43.452 10.582 31.486 -99.200 -91.000 TRP6 295 1.020 43.773 8.682 30.112 -99.200 -91.000 TYR 299 0.840 46.235 8.518 21.437 -99.200 -91.000 TYR 302 0.840 56.392 11.652 24.454 -99.200 -91.000 TRP 304 1.040 62.571 17.060 17.805 -99.200 -91.000 TRP6 304 1.020 61.542 16.951 15.664 -99.200 -91.000 PHE 318 1.000 66.559 -2.227 -1.030 -99.200 -91.000 PHE 325 1.000 60.048 -15.913 -2.313 -99.200 -91.000 PHE 338 1.000 53.982 -18.397 5.068 -99.200 -91.000 TYR 351 0.840 59.554 -2.703 -13.948 -99.200 -91.000 PHE 358 1.000 64.787 7.162 2.672 -99.200 -91.000 TYR 379 0.840 57.296 8.755 -9.463 -99.200 -91.000 HIS 388 0.900 58.862 11.402 7.874 -99.200 -91.000 PHE 391 1.000 65.867 17.256 13.844 -99.200 -91.000 TRP 398 1.040 56.516 16.457 18.037 -99.200 -91.000 TRP6 398 1.020 58.153 17.093 19.628 -99.200 -91.000 TYR 399 0.840 56.887 7.305 20.006 -99.200 -91.000 TRP 404 1.040 48.245 6.149 16.667 -99.200 -91.000 TRP6 404 1.020 46.343 5.259 17.770 -99.200 -91.000 HIS 465 0.900 60.705 12.116 -10.303 -99.200 -91.000 TYR 466 0.840 58.371 12.835 -0.054 -99.200 -91.000 TYR 467 0.840 51.587 11.272 -3.808 -99.200 -91.000 HIS 474 0.900 51.700 1.358 16.017 -99.200 -91.000 TRP 476 1.040 42.532 -1.092 5.824 -99.200 -91.000 TRP6 476 1.020 43.850 -2.442 4.392 -99.200 -91.000 PHE 485 1.000 49.355 2.942 -4.265 -99.200 -91.000 PHE 488 1.000 52.208 8.181 -7.368 -99.200 -91.000 TRP 497 1.040 61.700 0.550 -8.029 -99.200 -91.000 TRP6 497 1.020 62.505 -1.545 -8.793 -99.200 -91.000 HIS 499 0.900 62.312 1.965 -1.177 -99.200 -91.000 PHE 500 1.000 54.374 1.402 -2.240 -99.200 -91.000 HIS 501 0.900 59.938 6.024 3.904 -99.200 -91.000 TYR 512 0.840 49.253 2.535 1.273 -99.200 -91.000 TYR 516 0.840 52.137 -0.940 -7.826 -99.200 -91.000 TYR 534 0.840 56.697 -13.802 6.717 -99.200 -91.000 TYR 540 0.840 50.113 -14.023 5.783 -99.200 -91.000 TYR 543 0.840 50.694 -11.753 14.016 -99.200 -91.000 TRP 553 1.040 48.662 -0.608 21.853 -99.200 -91.000 TRP6 553 1.020 48.366 0.233 19.660 -99.200 -91.000 TYR 557 0.840 43.586 -0.248 16.601 -99.200 -91.000 TYR 558 0.840 49.383 -6.843 14.927 -99.200 -91.000 HIS 559 0.900 39.282 -9.413 13.711 -99.200 -91.000 HIS 563 0.900 36.622 -8.588 7.924 -99.200 -91.000 PHE 568 1.000 42.968 -2.676 -2.332 -99.200 -91.000 TYR 569 0.840 42.358 -11.526 -4.120 -99.200 -91.000 TYR 571 0.840 38.638 -1.200 -5.357 -99.200 -91.000 HIS 576 0.900 40.841 -7.290 -13.299 -99.200 -91.000 PHE 580 1.000 41.865 -0.973 -9.950 -99.200 -91.000 TRP 584 1.040 39.396 1.368 -0.116 -99.200 -91.000 TRP6 584 1.020 38.911 -0.929 0.166 -99.200 -91.000 TRP 587 1.040 33.591 -2.880 -4.046 -99.200 -91.000 TRP6 587 1.020 34.557 -4.008 -2.206 -99.200 -91.000