============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 56 rings ring int. center anis. iso. TYR 4 0.840 65.540 52.869 21.414 -99.200 -91.000 PHE 12 1.000 72.917 43.430 22.356 -99.200 -91.000 TRP 26 1.040 71.110 40.586 42.128 -99.200 -91.000 TRP6 26 1.020 73.158 41.713 41.859 -99.200 -91.000 TRP 37 1.040 82.242 47.456 41.751 -99.200 -91.000 TRP6 37 1.020 84.121 48.881 41.759 -99.200 -91.000 PHE 43 1.000 73.108 50.522 43.319 -99.200 -91.000 TYR 70 0.840 62.014 46.327 41.772 -99.200 -91.000 TYR 72 0.840 59.196 57.526 38.463 -99.200 -91.000 TRP 74 1.040 59.050 59.806 33.429 -99.200 -91.000 TRP6 74 1.020 59.799 60.336 31.248 -99.200 -91.000 PHE 76 1.000 64.756 51.005 33.654 -99.200 -91.000 PHE 88 1.000 75.485 49.764 28.617 -99.200 -91.000 PHE 95 1.000 61.633 46.332 33.136 -99.200 -91.000 TYR 100 0.840 54.109 48.801 34.812 -99.200 -91.000 TYR 101 0.840 61.386 44.357 27.922 -99.200 -91.000 PHE 108 1.000 69.300 54.025 26.522 -99.200 -91.000 TYR 113 0.840 65.436 66.148 21.802 -99.200 -91.000 PHE 115 1.000 66.778 72.063 18.611 -99.200 -91.000 TYR 118 0.840 69.332 76.659 15.565 -99.200 -91.000 TYR 124 0.840 73.562 61.677 25.994 -99.200 -91.000 PHE 129 1.000 67.734 43.442 21.189 -99.200 -91.000 HIS 134 0.900 57.965 44.963 23.967 -99.200 -91.000 TRP 141 1.040 53.880 56.040 21.859 -99.200 -91.000 TRP6 141 1.020 52.687 58.076 21.924 -99.200 -91.000 TYR 146 0.840 64.459 61.632 20.105 -99.200 -91.000 HIS 170 0.900 59.743 65.340 6.008 -99.200 -91.000 PHE 175 1.000 52.224 58.605 8.400 -99.200 -91.000 PHE 191 1.000 39.249 79.305 7.954 -99.200 -91.000 TYR 195 0.840 44.473 89.611 7.560 -99.200 -91.000 TRP 212 1.040 45.900 58.680 7.056 -99.200 -91.000 TRP6 212 1.020 44.909 57.327 8.729 -99.200 -91.000 PHE 229 1.000 58.649 85.671 20.147 -99.200 -91.000 HIS 254 0.900 52.269 68.755 23.037 -99.200 -91.000 TYR 287 0.840 44.916 91.112 18.070 -99.200 -91.000 PHE 332 1.000 46.508 67.762 22.139 -99.200 -91.000 PHE 351 1.000 39.636 74.027 31.274 -99.200 -91.000 TRP 373 1.040 42.921 67.847 38.762 -99.200 -91.000 TRP6 373 1.020 43.059 65.880 40.048 -99.200 -91.000 PHE 378 1.000 31.410 77.815 38.698 -99.200 -91.000 TYR 381 0.840 34.181 81.552 37.747 -99.200 -91.000 TYR 384 0.840 34.734 86.335 36.297 -99.200 -91.000 PHE 409 1.000 37.068 83.639 22.891 -99.200 -91.000 HIS 412 0.900 30.989 81.980 24.951 -99.200 -91.000 PHE 413 1.000 34.013 81.357 19.008 -99.200 -91.000 TRP 420 1.040 36.366 71.334 22.506 -99.200 -91.000 TRP6 420 1.020 35.722 72.989 24.085 -99.200 -91.000 HIS 422 0.900 41.472 74.286 25.783 -99.200 -91.000 PHE 423 1.000 43.973 66.873 26.707 -99.200 -91.000 PHE 426 1.000 55.699 75.880 31.206 -99.200 -91.000 TRP 428 1.040 60.750 75.237 28.528 -99.200 -91.000 TRP6 428 1.020 61.655 75.726 26.418 -99.200 -91.000 PHE 449 1.000 47.769 56.003 19.520 -99.200 -91.000 HIS 450 0.900 44.978 53.257 27.378 -99.200 -91.000 TYR 451 0.840 38.768 58.640 24.466 -99.200 -91.000 TYR 456 0.840 37.199 56.925 17.827 -99.200 -91.000