============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 74 rings ring int. center anis. iso. TYR 16 0.840 86.922 27.496 16.783 -99.200 -91.000 PHE 24 1.000 61.993 28.529 20.980 -99.200 -91.000 HIS 27 0.900 62.498 39.331 14.533 -99.200 -91.000 HIS 30 0.900 63.175 34.306 10.378 -99.200 -91.000 PHE 31 1.000 69.223 37.063 7.557 -99.200 -91.000 PHE 36 1.000 73.727 26.031 13.281 -99.200 -91.000 HIS 40 0.900 78.564 16.463 10.061 -99.200 -91.000 TRP 56 1.040 67.704 23.338 33.441 -99.200 -91.000 TRP6 56 1.020 69.536 23.263 34.943 -99.200 -91.000 TYR 61 0.840 75.647 16.254 23.332 -99.200 -91.000 TYR 63 0.840 78.359 15.830 35.088 -99.200 -91.000 TRP 74 1.040 70.132 29.975 23.255 -99.200 -91.000 TRP6 74 1.020 68.843 28.009 23.308 -99.200 -91.000 HIS 75 0.900 63.763 36.129 17.986 -99.200 -91.000 HIS 83 0.900 69.588 35.657 32.658 -99.200 -91.000 HIS 98 0.900 73.984 28.405 26.387 -99.200 -91.000 TRP 119 1.040 75.225 43.374 25.580 -99.200 -91.000 TRP6 119 1.020 77.282 43.752 26.652 -99.200 -91.000 PHE 122 1.000 72.702 36.229 29.444 -99.200 -91.000 HIS 143 0.900 90.615 30.975 19.013 -99.200 -91.000 PHE 146 1.000 83.186 26.070 20.810 -99.200 -91.000 HIS 152 0.900 91.518 21.730 33.612 -99.200 -91.000 TYR 158 0.840 74.744 35.721 25.701 -99.200 -91.000 PHE 163 1.000 67.941 40.755 12.691 -99.200 -91.000 HIS 188 0.900 104.010 14.651 34.237 -99.200 -91.000 PHE 245 1.000 87.986 1.824 44.452 -99.200 -91.000 HIS 249 0.900 88.257 -2.837 45.449 -99.200 -91.000 PHE 258 1.000 72.705 18.076 51.864 -99.200 -91.000 TRP 261 1.040 76.460 5.641 48.796 -99.200 -91.000 TRP6 261 1.020 77.443 3.665 47.904 -99.200 -91.000 PHE 273 1.000 97.420 11.835 54.249 -99.200 -91.000 TRP 284 1.040 74.120 23.067 49.908 -99.200 -91.000 TRP6 284 1.020 71.958 23.066 48.954 -99.200 -91.000 TYR 290 0.840 81.741 26.781 53.016 -99.200 -91.000 PHE 297 1.000 92.740 19.211 53.259 -99.200 -91.000 HIS 299 0.900 92.205 20.527 47.805 -99.200 -91.000 PHE 310 1.000 85.706 27.252 55.266 -99.200 -91.000 TYR 311 0.840 86.951 22.336 54.888 -99.200 -91.000 PHE 312 1.000 93.792 28.424 55.637 -99.200 -91.000 PHE 324 1.000 100.400 13.884 43.781 -99.200 -91.000 PHE 338 1.000 104.365 0.078 49.254 -99.200 -91.000 TYR 343 0.840 92.013 -5.358 48.250 -99.200 -91.000 PHE 349 1.000 89.686 -5.654 53.561 -99.200 -91.000 PHE 355 1.000 83.770 2.905 59.822 -99.200 -91.000 TRP 359 1.040 75.482 2.645 52.405 -99.200 -91.000 TRP6 359 1.020 73.910 4.344 52.895 -99.200 -91.000 TRP 362 1.040 69.553 2.885 57.192 -99.200 -91.000 TRP6 362 1.020 69.374 4.283 55.290 -99.200 -91.000 PHE 377 1.000 67.753 4.445 50.037 -99.200 -91.000 HIS 400 0.900 63.483 14.147 43.744 -99.200 -91.000 PHE 405 1.000 73.205 12.683 44.756 -99.200 -91.000 PHE 429 1.000 61.377 14.774 30.391 -99.200 -91.000 PHE 445 1.000 67.373 2.482 33.849 -99.200 -91.000 TYR 454 0.840 52.800 20.285 38.303 -99.200 -91.000 TYR 455 0.840 60.606 24.393 38.230 -99.200 -91.000 HIS 456 0.900 62.611 23.163 32.665 -99.200 -91.000 PHE 457 1.000 54.142 18.794 32.166 -99.200 -91.000 PHE 460 1.000 57.454 13.023 28.937 -99.200 -91.000 HIS 466 0.900 64.691 15.699 17.982 -99.200 -91.000 PHE 475 1.000 61.177 8.361 42.676 -99.200 -91.000 TYR 480 0.840 56.818 22.637 45.363 -99.200 -91.000 TRP 484 1.040 54.300 18.251 54.992 -99.200 -91.000 TRP6 484 1.020 54.887 16.887 56.836 -99.200 -91.000 HIS 489 0.900 64.150 18.976 63.046 -99.200 -91.000 PHE 491 1.000 59.452 27.950 60.576 -99.200 -91.000 TRP 496 1.040 53.770 30.135 51.125 -99.200 -91.000 TRP6 496 1.020 55.357 31.776 50.428 -99.200 -91.000 PHE 499 1.000 53.158 19.899 44.083 -99.200 -91.000 TRP 504 1.040 52.498 13.548 37.140 -99.200 -91.000 TRP6 504 1.020 53.401 15.300 35.827 -99.200 -91.000 PHE 511 1.000 53.625 16.412 25.647 -99.200 -91.000 TYR 514 0.840 54.544 1.889 28.902 -99.200 -91.000 TYR 578 0.840 64.770 52.472 62.007 -99.200 -91.000 HIS 585 0.900 61.706 61.956 66.741 -99.200 -91.000