============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 68 rings ring int. center anis. iso. PHE 6 1.000 37.712 28.328 93.852 -99.200 -91.000 PHE 14 1.000 31.235 30.075 74.067 -99.200 -91.000 PHE 34 1.000 14.623 22.854 71.727 -99.200 -91.000 HIS 37 0.900 8.370 13.376 81.404 -99.200 -91.000 TYR 38 0.840 15.167 16.213 80.605 -99.200 -91.000 TYR 41 0.840 18.235 10.859 91.635 -99.200 -91.000 TRP 46 1.040 16.834 9.569 86.964 -99.200 -91.000 TRP6 46 1.020 16.714 11.930 86.896 -99.200 -91.000 TRP 84 1.040 13.859 14.376 107.798 -99.200 -91.000 TRP6 84 1.020 15.427 15.336 109.294 -99.200 -91.000 PHE 87 1.000 21.050 14.551 109.270 -99.200 -91.000 TRP 90 1.040 25.388 13.360 103.036 -99.200 -91.000 TRP6 90 1.020 26.931 12.603 101.404 -99.200 -91.000 TRP 93 1.040 28.833 8.791 103.596 -99.200 -91.000 TRP6 93 1.020 29.632 8.697 101.372 -99.200 -91.000 TYR 122 0.840 18.734 25.848 71.592 -99.200 -91.000 TRP 128 1.040 26.263 31.088 71.659 -99.200 -91.000 TRP6 128 1.020 27.815 30.397 70.009 -99.200 -91.000 PHE 141 1.000 27.892 29.130 94.066 -99.200 -91.000 TYR 144 0.840 35.051 29.054 98.466 -99.200 -91.000 TYR 145 0.840 29.503 26.563 98.620 -99.200 -91.000 TYR 152 0.840 32.847 25.599 108.484 -99.200 -91.000 TYR 154 0.840 35.620 14.415 116.190 -99.200 -91.000 TYR 162 0.840 37.988 23.499 134.631 -99.200 -91.000 PHE 170 1.000 31.256 16.790 118.294 -99.200 -91.000 TYR 171 0.840 31.444 24.280 113.810 -99.200 -91.000 TRP 183 1.040 12.815 33.097 86.470 -99.200 -91.000 TRP6 183 1.020 13.891 34.779 85.185 -99.200 -91.000 PHE 185 1.000 22.994 34.385 87.232 -99.200 -91.000 PHE 190 1.000 18.525 22.771 90.913 -99.200 -91.000 PHE 220 1.000 18.752 16.719 91.848 -99.200 -91.000 PHE 223 1.000 23.770 17.599 92.191 -99.200 -91.000 HIS 224 0.900 21.675 7.774 89.083 -99.200 -91.000 PHE 228 1.000 26.427 14.194 95.680 -99.200 -91.000 PHE 235 1.000 14.760 17.817 88.892 -99.200 -91.000 TYR 246 0.840 3.072 19.161 101.956 -99.200 -91.000 HIS 250 0.900 6.336 17.981 106.383 -99.200 -91.000 PHE 255 1.000 18.931 22.532 105.235 -99.200 -91.000 PHE 258 1.000 13.050 32.343 97.841 -99.200 -91.000 TYR 269 0.840 13.651 35.714 108.071 -99.200 -91.000 TRP 281 1.040 13.173 21.619 113.030 -99.200 -91.000 TRP6 281 1.020 13.233 19.281 112.655 -99.200 -91.000 PHE 282 1.000 12.902 27.920 118.703 -99.200 -91.000 TYR 286 0.840 20.603 30.084 106.556 -99.200 -91.000 PHE 303 1.000 32.982 61.681 82.371 -99.200 -91.000 TYR 315 0.840 20.512 48.023 78.911 -99.200 -91.000 PHE 317 1.000 19.221 35.561 81.723 -99.200 -91.000 TYR 335 0.840 21.704 63.883 82.922 -99.200 -91.000 TYR 375 0.840 7.653 47.264 87.753 -99.200 -91.000 TYR 397 0.840 7.748 34.796 75.883 -99.200 -91.000 PHE 398 1.000 13.376 37.570 70.573 -99.200 -91.000 PHE 404 1.000 11.219 54.549 81.305 -99.200 -91.000 PHE 419 1.000 15.408 39.343 88.041 -99.200 -91.000 PHE 431 1.000 30.891 59.425 95.674 -99.200 -91.000 TYR 443 0.840 14.800 45.297 96.720 -99.200 -91.000 TYR 450 0.840 32.554 52.222 86.115 -99.200 -91.000 HIS 456 0.900 34.079 62.144 95.369 -99.200 -91.000 TRP 459 1.040 31.425 59.486 101.857 -99.200 -91.000 TRP6 459 1.020 31.081 61.568 100.780 -99.200 -91.000 PHE 464 1.000 26.555 52.283 96.415 -99.200 -91.000 HIS 465 0.900 24.326 49.025 105.002 -99.200 -91.000 TYR 470 0.840 31.077 43.904 92.444 -99.200 -91.000 PHE 471 1.000 34.714 51.349 95.586 -99.200 -91.000 PHE 485 1.000 25.505 38.177 94.730 -99.200 -91.000 PHE 488 1.000 25.352 44.872 103.878 -99.200 -91.000 TYR 502 0.840 25.827 29.183 101.132 -99.200 -91.000 PHE 506 1.000 23.072 26.023 104.445 -99.200 -91.000 PHE 516 1.000 40.045 12.620 130.314 -99.200 -91.000