============================================================================= 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. TYR 5 0.840 67.910 -8.038 65.080 -99.200 -91.000 TYR 19 0.840 64.114 1.890 76.782 -99.200 -91.000 TYR 28 0.840 73.664 1.439 71.061 -99.200 -91.000 PHE 33 1.000 61.720 -9.201 67.453 -99.200 -91.000 HIS 47 0.900 45.323 9.396 68.722 -99.200 -91.000 TYR 54 0.840 37.523 7.582 63.664 -99.200 -91.000 PHE 61 1.000 39.992 7.451 68.261 -99.200 -91.000 TRP 89 1.040 23.558 -28.504 77.140 -99.200 -91.000 TRP6 89 1.020 25.104 -27.242 78.413 -99.200 -91.000 PHE 94 1.000 25.709 -19.161 87.947 -99.200 -91.000 PHE 95 1.000 29.899 -23.981 81.199 -99.200 -91.000 TRP 126 1.040 48.260 9.060 73.213 -99.200 -91.000 TRP6 126 1.020 49.696 10.185 74.703 -99.200 -91.000 PHE 133 1.000 53.557 11.479 87.536 -99.200 -91.000 TRP 153 1.040 62.378 13.518 88.345 -99.200 -91.000 TRP6 153 1.020 61.238 11.943 87.006 -99.200 -91.000 TYR 157 0.840 58.491 15.202 84.050 -99.200 -91.000 TYR 163 0.840 62.823 12.141 72.613 -99.200 -91.000 PHE 164 1.000 54.424 11.042 74.359 -99.200 -91.000 PHE 171 1.000 42.275 21.873 71.822 -99.200 -91.000 HIS 177 0.900 41.077 26.268 76.948 -99.200 -91.000 TYR 188 0.840 38.024 26.674 92.324 -99.200 -91.000 PHE 194 1.000 40.958 25.996 87.727 -99.200 -91.000 PHE 208 1.000 43.978 16.790 60.908 -99.200 -91.000 TRP 211 1.040 44.123 14.699 68.550 -99.200 -91.000 TRP6 211 1.020 44.097 16.036 70.501 -99.200 -91.000 PHE 218 1.000 62.355 4.860 65.288 -99.200 -91.000 PHE 233 1.000 62.709 0.142 64.222 -99.200 -91.000 PHE 236 1.000 61.965 -8.423 62.463 -99.200 -91.000 HIS 257 0.900 60.602 -19.450 72.391 -99.200 -91.000 HIS 259 0.900 53.755 -18.756 68.335 -99.200 -91.000 PHE 267 1.000 62.268 -17.708 63.632 -99.200 -91.000 TYR 274 0.840 68.453 -9.974 75.245 -99.200 -91.000 HIS 282 0.900 49.916 -8.552 77.967 -99.200 -91.000 PHE 292 1.000 63.772 -12.083 85.512 -99.200 -91.000 TYR 313 0.840 55.391 -3.142 97.674 -99.200 -91.000 PHE 321 1.000 32.112 11.011 82.639 -99.200 -91.000 TYR 349 0.840 19.341 38.862 64.754 -99.200 -91.000 TYR 353 0.840 32.719 43.178 67.611 -99.200 -91.000 HIS 362 0.900 33.445 37.854 76.508 -99.200 -91.000 TRP 365 1.040 40.556 36.541 70.370 -99.200 -91.000 TRP6 365 1.020 39.404 34.604 71.078 -99.200 -91.000 TRP 366 1.040 34.050 35.935 73.159 -99.200 -91.000 TRP6 366 1.020 34.746 34.514 74.911 -99.200 -91.000 HIS 373 0.900 26.727 30.512 65.707 -99.200 -91.000 HIS 377 0.900 25.457 29.526 60.615 -99.200 -91.000 PHE 386 1.000 26.051 26.098 63.912 -99.200 -91.000 PHE 397 1.000 48.596 15.308 93.411 -99.200 -91.000 HIS 401 0.900 44.404 21.913 93.740 -99.200 -91.000 TRP 403 1.040 41.361 16.630 93.285 -99.200 -91.000 TRP6 403 1.020 41.041 16.362 95.595 -99.200 -91.000 HIS 404 0.900 45.648 15.730 85.333 -99.200 -91.000 HIS 408 0.900 39.003 15.920 78.944 -99.200 -91.000 PHE 412 1.000 30.016 10.056 77.429 -99.200 -91.000 TYR 414 0.840 27.853 13.053 74.530 -99.200 -91.000 TRP 429 1.040 32.979 18.991 84.516 -99.200 -91.000 TRP6 429 1.020 34.009 20.831 85.582 -99.200 -91.000 PHE 431 1.000 37.948 17.259 89.437 -99.200 -91.000 PHE 432 1.000 42.212 11.308 85.106 -99.200 -91.000 TRP 444 1.040 47.381 -13.563 91.833 -99.200 -91.000 TRP6 444 1.020 46.619 -15.719 91.243 -99.200 -91.000 PHE 445 1.000 51.116 -12.171 85.029 -99.200 -91.000 TYR 453 0.840 47.614 -12.955 71.485 -99.200 -91.000 PHE 460 1.000 44.691 -6.482 87.318 -99.200 -91.000 PHE 462 1.000 43.893 -1.694 93.209 -99.200 -91.000 PHE 464 1.000 40.767 2.232 93.685 -99.200 -91.000 PHE 490 1.000 26.415 17.020 89.158 -99.200 -91.000 PHE 498 1.000 34.635 7.452 93.529 -99.200 -91.000 HIS 506 0.900 45.983 7.632 83.564 -99.200 -91.000 HIS 511 0.900 57.750 -2.741 84.737 -99.200 -91.000 PHE 515 1.000 67.405 6.548 94.664 -99.200 -91.000 PHE 531 1.000 67.289 -3.137 91.919 -99.200 -91.000 PHE 533 1.000 68.797 -11.345 85.416 -99.200 -91.000 PHE 537 1.000 69.284 -1.720 80.418 -99.200 -91.000 TYR 548 0.840 51.066 6.997 88.639 -99.200 -91.000 TYR 566 0.840 73.590 1.374 82.882 -99.200 -91.000 PHE 571 1.000 74.811 -2.961 77.644 -99.200 -91.000 PHE 576 1.000 75.004 0.575 57.985 -99.200 -91.000