============================================================================= 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 68.382 -8.243 64.944 -99.200 -91.000 TYR 19 0.840 64.631 1.717 76.751 -99.200 -91.000 TYR 28 0.840 74.242 1.197 71.025 -99.200 -91.000 PHE 33 1.000 62.173 -9.350 67.584 -99.200 -91.000 HIS 47 0.900 45.819 9.444 68.692 -99.200 -91.000 TYR 54 0.840 38.008 7.647 63.442 -99.200 -91.000 PHE 61 1.000 40.383 7.538 68.187 -99.200 -91.000 TRP 89 1.040 23.907 -28.530 77.398 -99.200 -91.000 TRP6 89 1.020 25.515 -27.267 78.586 -99.200 -91.000 PHE 94 1.000 26.093 -19.063 87.883 -99.200 -91.000 PHE 95 1.000 30.419 -24.056 81.416 -99.200 -91.000 HIS 125 0.900 44.055 3.405 72.964 -99.200 -91.000 TRP 126 1.040 48.761 9.036 73.287 -99.200 -91.000 TRP6 126 1.020 50.253 10.129 74.766 -99.200 -91.000 PHE 133 1.000 54.308 11.375 87.647 -99.200 -91.000 TRP 153 1.040 63.193 13.458 88.361 -99.200 -91.000 TRP6 153 1.020 61.988 11.918 87.008 -99.200 -91.000 TYR 157 0.840 59.199 15.179 84.064 -99.200 -91.000 TYR 163 0.840 63.397 12.103 72.551 -99.200 -91.000 PHE 164 1.000 54.965 11.041 74.304 -99.200 -91.000 PHE 171 1.000 42.895 21.938 71.897 -99.200 -91.000 HIS 177 0.900 41.724 26.331 77.045 -99.200 -91.000 TYR 188 0.840 38.632 26.688 92.551 -99.200 -91.000 PHE 194 1.000 41.596 26.066 87.828 -99.200 -91.000 PHE 208 1.000 44.355 16.791 61.081 -99.200 -91.000 TRP 211 1.040 44.628 14.725 68.663 -99.200 -91.000 TRP6 211 1.020 44.599 16.019 70.624 -99.200 -91.000 PHE 218 1.000 62.931 4.707 65.206 -99.200 -91.000 PHE 233 1.000 63.232 -0.019 64.252 -99.200 -91.000 PHE 236 1.000 62.477 -8.525 62.487 -99.200 -91.000 HIS 257 0.900 61.128 -19.590 72.561 -99.200 -91.000 HIS 259 0.900 54.008 -18.851 68.452 -99.200 -91.000 PHE 267 1.000 62.699 -18.027 63.843 -99.200 -91.000 TYR 274 0.840 68.961 -10.112 75.246 -99.200 -91.000 HIS 282 0.900 50.360 -8.558 78.112 -99.200 -91.000 PHE 292 1.000 64.311 -12.166 85.603 -99.200 -91.000 TYR 313 0.840 56.027 -3.208 97.914 -99.200 -91.000 PHE 321 1.000 32.588 11.051 82.614 -99.200 -91.000 TYR 349 0.840 20.126 39.174 64.824 -99.200 -91.000 TYR 353 0.840 33.626 43.366 67.854 -99.200 -91.000 HIS 362 0.900 34.185 38.041 76.649 -99.200 -91.000 TRP 365 1.040 41.385 36.611 70.630 -99.200 -91.000 TRP6 365 1.020 40.168 34.718 71.312 -99.200 -91.000 TRP 366 1.040 34.788 36.114 73.323 -99.200 -91.000 TRP6 366 1.020 35.463 34.609 75.009 -99.200 -91.000 HIS 373 0.900 27.362 30.654 65.772 -99.200 -91.000 HIS 377 0.900 26.146 29.580 60.833 -99.200 -91.000 PHE 386 1.000 26.624 26.150 64.106 -99.200 -91.000 PHE 397 1.000 49.286 15.297 93.515 -99.200 -91.000 HIS 401 0.900 45.101 21.940 93.793 -99.200 -91.000 TRP 403 1.040 42.013 16.653 93.371 -99.200 -91.000 TRP6 403 1.020 41.666 16.389 95.692 -99.200 -91.000 HIS 404 0.900 46.287 15.734 85.440 -99.200 -91.000 HIS 408 0.900 39.623 15.935 79.043 -99.200 -91.000 PHE 412 1.000 30.507 10.145 77.345 -99.200 -91.000 TYR 414 0.840 28.315 13.224 74.507 -99.200 -91.000 TRP 429 1.040 33.585 19.066 84.612 -99.200 -91.000 TRP6 429 1.020 34.647 20.869 85.716 -99.200 -91.000 PHE 431 1.000 38.535 17.298 89.453 -99.200 -91.000 PHE 432 1.000 42.885 11.456 85.073 -99.200 -91.000 TRP 444 1.040 48.047 -13.575 91.976 -99.200 -91.000 TRP6 444 1.020 47.250 -15.718 91.371 -99.200 -91.000 PHE 445 1.000 51.694 -12.245 85.174 -99.200 -91.000 TYR 453 0.840 48.212 -13.071 71.547 -99.200 -91.000 PHE 460 1.000 45.271 -6.528 87.416 -99.200 -91.000 PHE 462 1.000 44.501 -1.683 93.357 -99.200 -91.000 PHE 464 1.000 41.353 2.178 93.801 -99.200 -91.000 PHE 490 1.000 26.968 17.063 89.298 -99.200 -91.000 PHE 498 1.000 35.229 7.515 93.671 -99.200 -91.000 HIS 511 0.900 58.289 -2.879 84.867 -99.200 -91.000 PHE 515 1.000 68.148 6.393 94.782 -99.200 -91.000 PHE 531 1.000 67.912 -3.217 91.986 -99.200 -91.000 PHE 533 1.000 69.353 -11.465 85.524 -99.200 -91.000 PHE 537 1.000 69.884 -1.820 80.573 -99.200 -91.000 TYR 548 0.840 51.664 6.941 88.701 -99.200 -91.000 TYR 566 0.840 74.255 1.218 82.901 -99.200 -91.000 PHE 571 1.000 75.419 -3.107 77.548 -99.200 -91.000 PHE 576 1.000 75.439 0.103 58.064 -99.200 -91.000