============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 51 rings ring int. center anis. iso. PHE 12 1.000 51.406 28.186 -5.125 -99.200 -91.000 TRP 39 1.040 69.213 48.164 -12.234 -99.200 -91.000 TRP6 39 1.020 68.174 47.286 -10.310 -99.200 -91.000 PHE 44 1.000 70.704 44.572 -11.616 -99.200 -91.000 TYR 69 0.840 62.207 46.430 1.624 -99.200 -91.000 TYR 71 0.840 58.572 41.533 -2.513 -99.200 -91.000 PHE 82 1.000 70.330 35.281 -6.082 -99.200 -91.000 HIS 85 0.900 62.037 40.925 -1.541 -99.200 -91.000 TYR 88 0.840 57.686 51.375 -2.367 -99.200 -91.000 PHE 89 1.000 63.267 54.627 1.815 -99.200 -91.000 HIS 122 0.900 69.649 21.874 6.886 -99.200 -91.000 PHE 125 1.000 62.622 29.528 11.280 -99.200 -91.000 PHE 127 1.000 66.561 34.887 9.447 -99.200 -91.000 PHE 129 1.000 68.709 32.805 0.439 -99.200 -91.000 TRP 145 1.040 62.970 61.131 -2.278 -99.200 -91.000 TRP6 145 1.020 64.623 62.258 -0.997 -99.200 -91.000 PHE 150 1.000 69.532 47.150 -5.745 -99.200 -91.000 PHE 151 1.000 67.351 43.698 2.857 -99.200 -91.000 TYR 153 0.840 64.481 38.549 1.159 -99.200 -91.000 PHE 163 1.000 47.933 28.802 -1.398 -99.200 -91.000 HIS 170 0.900 39.587 29.795 -6.908 -99.200 -91.000 HIS 174 0.900 39.197 24.568 -8.154 -99.200 -91.000 HIS 179 0.900 39.190 19.918 4.927 -99.200 -91.000 HIS 180 0.900 42.381 16.659 0.901 -99.200 -91.000 HIS 197 0.900 57.173 30.773 19.796 -99.200 -91.000 HIS 198 0.900 64.048 23.162 20.146 -99.200 -91.000 TYR 199 0.840 67.051 27.576 16.003 -99.200 -91.000 HIS 203 0.900 57.688 37.414 12.536 -99.200 -91.000 TYR 205 0.840 53.074 43.797 12.531 -99.200 -91.000 PHE 220 1.000 60.281 27.824 2.031 -99.200 -91.000 PHE 224 1.000 62.495 34.983 10.279 -99.200 -91.000 HIS 226 0.900 59.040 44.293 12.910 -99.200 -91.000 PHE 242 1.000 47.398 41.223 11.257 -99.200 -91.000 TYR 256 0.840 51.997 52.919 24.055 -99.200 -91.000 HIS 257 0.900 50.465 58.687 25.670 -99.200 -91.000 PHE 266 1.000 58.961 31.262 23.734 -99.200 -91.000 PHE 268 1.000 53.146 40.942 21.030 -99.200 -91.000 TRP 271 1.040 45.877 37.987 19.140 -99.200 -91.000 TRP6 271 1.020 43.938 37.565 20.438 -99.200 -91.000 TYR 278 0.840 38.897 34.086 11.469 -99.200 -91.000 TRP 279 1.040 44.410 35.412 5.332 -99.200 -91.000 TRP6 279 1.020 43.362 37.534 5.410 -99.200 -91.000 TRP 281 1.040 41.501 26.294 8.757 -99.200 -91.000 TRP6 281 1.020 40.677 24.340 7.690 -99.200 -91.000 TRP 292 1.040 36.371 35.718 20.716 -99.200 -91.000 TRP6 292 1.020 38.058 36.462 19.297 -99.200 -91.000 PHE 294 1.000 35.463 28.983 16.569 -99.200 -91.000 PHE 311 1.000 47.936 28.047 18.394 -99.200 -91.000 TYR 314 0.840 38.887 37.764 24.519 -99.200 -91.000 TYR 331 0.840 50.742 19.970 14.681 -99.200 -91.000 TYR 345 0.840 46.338 16.098 -2.850 -99.200 -91.000