============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 53 rings ring int. center anis. iso. TYR 7 0.840 35.981 12.620 21.966 -99.200 -91.000 HIS 21 0.900 41.412 21.534 19.576 -99.200 -91.000 HIS 33 0.900 35.087 -8.971 39.065 -99.200 -91.000 TRP 37 1.040 39.701 -12.794 42.370 -99.200 -91.000 TRP6 37 1.020 38.445 -11.060 43.353 -99.200 -91.000 PHE 38 1.000 36.586 -12.749 37.035 -99.200 -91.000 HIS 40 0.900 40.412 -15.977 33.296 -99.200 -91.000 TYR 52 0.840 40.333 -2.052 16.873 -99.200 -91.000 TRP 54 1.040 31.522 -4.972 22.881 -99.200 -91.000 TRP6 54 1.020 30.687 -5.243 25.067 -99.200 -91.000 TYR 64 0.840 38.887 -6.338 43.883 -99.200 -91.000 TYR 70 0.840 50.843 -2.938 44.401 -99.200 -91.000 PHE 77 1.000 48.395 -8.582 41.105 -99.200 -91.000 HIS 82 0.900 54.510 0.254 34.317 -99.200 -91.000 TYR 94 0.840 40.585 9.701 25.904 -99.200 -91.000 TRP 99 1.040 45.487 2.179 45.645 -99.200 -91.000 TRP6 99 1.020 47.461 0.971 45.195 -99.200 -91.000 HIS 100 0.900 37.889 -2.124 42.527 -99.200 -91.000 HIS 108 0.900 47.338 7.037 56.198 -99.200 -91.000 TYR 109 0.840 45.257 -2.126 55.674 -99.200 -91.000 PHE 117 1.000 49.745 1.058 40.499 -99.200 -91.000 PHE 118 1.000 47.693 5.652 41.739 -99.200 -91.000 HIS 125 0.900 52.373 3.998 31.330 -99.200 -91.000 TYR 133 0.840 47.790 8.816 36.539 -99.200 -91.000 TRP 144 1.040 34.874 15.510 51.723 -99.200 -91.000 TRP6 144 1.020 35.606 14.301 49.826 -99.200 -91.000 TYR 150 0.840 44.325 7.894 49.743 -99.200 -91.000 TRP 174 1.040 30.972 0.406 50.340 -99.200 -91.000 TRP6 174 1.020 29.680 0.752 52.285 -99.200 -91.000 TYR 200 0.840 35.552 15.949 44.031 -99.200 -91.000 PHE 202 1.000 26.164 8.409 42.284 -99.200 -91.000 HIS 203 0.900 32.166 3.421 42.251 -99.200 -91.000 PHE 204 1.000 24.228 4.422 38.143 -99.200 -91.000 TYR 205 0.840 26.670 -1.757 41.867 -99.200 -91.000 HIS 209 0.900 22.687 1.990 45.179 -99.200 -91.000 TYR 213 0.840 21.853 5.662 46.447 -99.200 -91.000 PHE 224 1.000 31.018 17.545 43.515 -99.200 -91.000 PHE 227 1.000 34.411 8.616 33.799 -99.200 -91.000 PHE 231 1.000 26.638 2.048 34.345 -99.200 -91.000 TYR 236 0.840 22.962 -4.598 48.520 -99.200 -91.000 PHE 244 1.000 18.615 -4.551 31.181 -99.200 -91.000 TYR 250 0.840 20.866 6.027 38.340 -99.200 -91.000 TRP 261 1.040 27.843 6.025 30.743 -99.200 -91.000 TRP6 261 1.020 27.970 3.999 29.514 -99.200 -91.000 TRP 264 1.040 31.547 -4.537 38.996 -99.200 -91.000 TRP6 264 1.020 33.885 -4.335 39.246 -99.200 -91.000 TYR 266 0.840 35.110 -6.426 27.600 -99.200 -91.000 PHE 270 1.000 29.078 -16.218 40.803 -99.200 -91.000 PHE 276 1.000 32.382 -10.493 27.118 -99.200 -91.000 TRP 287 1.040 36.055 -11.455 22.370 -99.200 -91.000 TRP6 287 1.020 36.513 -12.455 24.460 -99.200 -91.000 TRP 298 1.040 20.581 -1.472 29.050 -99.200 -91.000 TRP6 298 1.020 22.137 -0.183 30.277 -99.200 -91.000