============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. PHE 20 1.000 88.938 13.111 99.945 -99.200 -91.000 HIS 22 0.900 78.522 12.770 102.822 -99.200 -91.000 PHE 23 1.000 84.549 11.403 96.262 -99.200 -91.000 TYR 28 0.840 88.031 6.308 96.159 -99.200 -91.000 TYR 35 0.840 84.662 6.556 92.685 -99.200 -91.000 PHE 46 1.000 76.390 12.751 77.565 -99.200 -91.000 PHE 49 1.000 82.804 24.394 76.021 -99.200 -91.000 HIS 60 0.900 75.316 18.473 92.925 -99.200 -91.000 PHE 64 1.000 76.137 14.615 82.438 -99.200 -91.000 PHE 70 1.000 87.729 17.222 79.128 -99.200 -91.000 TYR 82 0.840 91.797 26.820 65.302 -99.200 -91.000 TYR 87 0.840 88.769 33.944 72.361 -99.200 -91.000 TYR 96 0.840 93.087 15.310 77.118 -99.200 -91.000 HIS 100 0.900 94.718 14.406 72.198 -99.200 -91.000 HIS 111 0.900 72.972 30.365 84.666 -99.200 -91.000 PHE 123 1.000 79.626 44.701 81.269 -99.200 -91.000 PHE 125 1.000 80.097 44.581 75.100 -99.200 -91.000 TYR 129 0.840 85.960 46.390 76.695 -99.200 -91.000 PHE 133 1.000 91.615 39.876 83.187 -99.200 -91.000 TRP 137 1.040 84.375 34.893 78.996 -99.200 -91.000 TRP6 137 1.020 85.795 33.448 77.728 -99.200 -91.000 HIS 152 0.900 62.945 38.559 71.070 -99.200 -91.000 PHE 157 1.000 68.892 44.293 81.408 -99.200 -91.000 HIS 163 0.900 63.267 36.414 74.074 -99.200 -91.000 TYR 179 0.840 87.259 25.649 68.353 -99.200 -91.000 PHE 181 1.000 89.932 20.453 67.259 -99.200 -91.000 TYR 197 0.840 67.290 29.123 79.692 -99.200 -91.000 TYR 198 0.840 69.054 24.189 86.403 -99.200 -91.000 PHE 200 1.000 69.121 29.654 88.786 -99.200 -91.000 PHE 205 1.000 68.910 20.783 80.638 -99.200 -91.000 TRP 208 1.040 69.135 24.267 71.226 -99.200 -91.000 TRP6 208 1.020 68.918 25.290 73.352 -99.200 -91.000 PHE 212 1.000 77.329 18.552 59.465 -99.200 -91.000 PHE 218 1.000 66.319 14.967 41.852 -99.200 -91.000