============================================================================= 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 80.423 119.690 22.362 -99.200 -91.000 TYR 19 0.840 94.215 126.615 25.576 -99.200 -91.000 TYR 28 0.840 84.721 127.540 31.304 -99.200 -91.000 PHE 33 1.000 85.227 118.184 17.699 -99.200 -91.000 HIS 47 0.900 106.714 108.729 25.519 -99.200 -91.000 TYR 54 0.840 108.474 100.263 21.672 -99.200 -91.000 PHE 61 1.000 109.122 105.485 21.478 -99.200 -91.000 TRP 89 1.040 105.723 104.515 -18.610 -99.200 -91.000 TRP6 89 1.020 105.979 106.341 -17.131 -99.200 -91.000 PHE 94 1.000 114.694 113.926 -12.834 -99.200 -91.000 PHE 95 1.000 105.919 111.297 -13.097 -99.200 -91.000 TRP 126 1.040 106.883 114.148 25.278 -99.200 -91.000 TRP6 126 1.020 107.247 116.138 26.467 -99.200 -91.000 PHE 133 1.000 111.907 128.754 25.853 -99.200 -91.000 TRP 153 1.040 107.487 134.447 31.389 -99.200 -91.000 TRP6 153 1.020 106.762 132.774 29.912 -99.200 -91.000 TYR 157 0.840 108.816 128.593 32.130 -99.200 -91.000 TYR 163 0.840 98.452 121.888 34.842 -99.200 -91.000 PHE 164 1.000 104.422 118.551 29.583 -99.200 -91.000 PHE 171 1.000 117.009 108.864 33.667 -99.200 -91.000 HIS 177 0.900 122.715 112.154 35.383 -99.200 -91.000 TYR 188 0.840 132.899 122.919 30.247 -99.200 -91.000 PHE 194 1.000 128.276 120.885 32.322 -99.200 -91.000 PHE 208 1.000 107.750 101.370 32.971 -99.200 -91.000 TRP 211 1.040 110.297 107.655 29.458 -99.200 -91.000 TRP6 211 1.020 112.024 109.182 29.967 -99.200 -91.000 PHE 218 1.000 91.118 116.113 30.565 -99.200 -91.000 PHE 233 1.000 87.868 115.708 26.959 -99.200 -91.000 PHE 236 1.000 82.933 114.123 20.043 -99.200 -91.000 HIS 257 0.900 82.714 122.208 7.401 -99.200 -91.000 HIS 259 0.900 85.668 114.498 5.907 -99.200 -91.000 PHE 267 1.000 78.288 115.608 12.335 -99.200 -91.000 TYR 274 0.840 84.229 128.383 18.093 -99.200 -91.000 HIS 282 0.900 98.819 119.760 10.031 -99.200 -91.000 PHE 292 1.000 91.453 134.102 11.258 -99.200 -91.000 TYR 313 0.840 108.070 138.723 11.459 -99.200 -91.000 PHE 321 1.000 123.685 112.303 16.933 -99.200 -91.000 TYR 349 0.840 137.499 88.954 39.513 -99.200 -91.000 TYR 353 0.840 132.036 98.865 48.309 -99.200 -91.000 HIS 362 0.900 133.497 106.828 41.837 -99.200 -91.000 TRP 365 1.040 124.784 106.103 45.425 -99.200 -91.000 TRP6 365 1.020 125.099 106.115 43.095 -99.200 -91.000 TRP 366 1.040 130.413 104.498 41.269 -99.200 -91.000 TRP6 366 1.020 130.228 106.459 39.958 -99.200 -91.000 HIS 373 0.900 128.862 94.459 35.347 -99.200 -91.000 HIS 377 0.900 126.644 89.685 35.094 -99.200 -91.000 PHE 386 1.000 126.217 92.928 31.585 -99.200 -91.000 PHE 397 1.000 120.246 130.478 25.138 -99.200 -91.000 HIS 401 0.900 126.682 127.939 28.739 -99.200 -91.000 TRP 403 1.040 125.793 126.132 22.978 -99.200 -91.000 TRP6 403 1.020 126.999 127.875 21.963 -99.200 -91.000 HIS 404 0.900 118.408 122.216 26.315 -99.200 -91.000 HIS 408 0.900 119.721 113.110 25.165 -99.200 -91.000 PHE 412 1.000 121.962 106.931 16.541 -99.200 -91.000 TYR 414 0.840 123.622 103.132 18.888 -99.200 -91.000 TRP 429 1.040 128.294 114.028 23.564 -99.200 -91.000 TRP6 429 1.020 129.081 115.414 25.310 -99.200 -91.000 PHE 431 1.000 126.480 120.894 23.033 -99.200 -91.000 PHE 432 1.000 118.236 120.151 21.128 -99.200 -91.000 TRP 444 1.040 104.928 129.768 0.728 -99.200 -91.000 TRP6 444 1.020 103.981 128.935 -1.243 -99.200 -91.000 PHE 445 1.000 99.654 126.376 5.398 -99.200 -91.000 TYR 453 0.840 94.737 113.298 6.961 -99.200 -91.000 PHE 460 1.000 108.166 124.236 6.611 -99.200 -91.000 PHE 462 1.000 114.323 128.355 8.674 -99.200 -91.000 PHE 464 1.000 118.795 126.765 10.353 -99.200 -91.000 PHE 490 1.000 134.091 114.148 17.600 -99.200 -91.000 PHE 498 1.000 125.594 122.836 12.074 -99.200 -91.000 HIS 506 0.900 112.893 121.334 20.188 -99.200 -91.000 HIS 511 0.900 100.060 129.548 16.501 -99.200 -91.000 PHE 515 1.000 103.739 142.903 25.905 -99.200 -91.000 PHE 531 1.000 97.180 140.943 18.650 -99.200 -91.000 PHE 533 1.000 88.497 136.940 14.262 -99.200 -91.000 PHE 537 1.000 90.734 132.734 23.919 -99.200 -91.000 TYR 548 0.840 111.800 128.427 20.583 -99.200 -91.000 TYR 566 0.840 90.794 137.079 27.866 -99.200 -91.000 PHE 571 1.000 84.946 133.631 26.356 -99.200 -91.000 PHE 576 1.000 76.465 117.796 34.330 -99.200 -91.000