============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 52 rings ring int. center anis. iso. TYR 24 0.840 5.919 53.416 75.121 -99.200 -91.000 TYR 27 0.840 7.133 44.465 73.807 -99.200 -91.000 TYR 28 0.840 10.054 52.118 77.048 -99.200 -91.000 TYR 29 0.840 9.632 48.117 69.217 -99.200 -91.000 PHE 40 1.000 15.538 52.083 62.081 -99.200 -91.000 TYR 42 0.840 16.566 45.182 62.561 -99.200 -91.000 TYR 46 0.840 21.584 32.541 71.234 -99.200 -91.000 TRP 55 1.040 16.953 44.269 72.170 -99.200 -91.000 TRP6 55 1.020 18.436 42.432 72.077 -99.200 -91.000 PHE 62 1.000 17.240 48.521 76.197 -99.200 -91.000 PHE 63 1.000 21.041 48.702 83.639 -99.200 -91.000 TYR 66 0.840 19.496 37.307 73.969 -99.200 -91.000 HIS 74 0.900 20.342 51.635 69.156 -99.200 -91.000 TYR 75 0.840 27.219 54.893 73.630 -99.200 -91.000 TYR 76 0.840 30.918 50.825 71.591 -99.200 -91.000 TYR 81 0.840 24.587 60.099 61.844 -99.200 -91.000 TYR 83 0.840 35.767 59.681 62.475 -99.200 -91.000 TYR 84 0.840 32.878 57.586 58.700 -99.200 -91.000 HIS 88 0.900 36.527 62.278 58.016 -99.200 -91.000 TYR 93 0.840 24.787 52.918 54.952 -99.200 -91.000 HIS 105 0.900 22.609 37.864 71.647 -99.200 -91.000 TYR 106 0.840 25.223 35.675 61.310 -99.200 -91.000 TYR 110 0.840 30.154 34.293 62.355 -99.200 -91.000 PHE 114 1.000 28.603 38.771 58.307 -99.200 -91.000 TRP 115 1.040 28.501 46.776 54.521 -99.200 -91.000 TRP6 115 1.020 26.664 47.976 55.411 -99.200 -91.000 TYR 122 0.840 28.290 44.264 65.183 -99.200 -91.000 PHE 130 1.000 37.189 37.719 67.939 -99.200 -91.000 HIS 142 0.900 37.465 46.321 59.955 -99.200 -91.000 HIS 146 0.900 34.936 46.325 55.406 -99.200 -91.000 TYR 151 0.840 25.801 53.191 49.762 -99.200 -91.000 TYR 157 0.840 36.801 41.873 51.949 -99.200 -91.000 PHE 172 1.000 38.728 56.905 57.446 -99.200 -91.000 PHE 178 1.000 44.111 57.026 68.998 -99.200 -91.000 TYR 179 0.840 34.119 61.799 67.514 -99.200 -91.000 TRP 186 1.040 47.889 54.495 66.791 -99.200 -91.000 TRP6 186 1.020 47.275 55.399 64.699 -99.200 -91.000 TYR 193 0.840 42.327 37.586 69.372 -99.200 -91.000 TYR 211 0.840 49.023 40.829 67.686 -99.200 -91.000 HIS 216 0.900 59.541 46.929 52.380 -99.200 -91.000 TYR 217 0.840 54.028 45.725 46.883 -99.200 -91.000 TYR 221 0.840 48.846 34.706 51.343 -99.200 -91.000 HIS 231 0.900 40.226 40.014 56.751 -99.200 -91.000 TYR 242 0.840 52.321 53.962 64.516 -99.200 -91.000 HIS 250 0.900 58.359 49.698 58.966 -99.200 -91.000 TYR 251 0.840 61.355 46.727 56.981 -99.200 -91.000 PHE 267 1.000 45.436 56.749 54.231 -99.200 -91.000 TYR 268 0.840 35.360 61.429 53.996 -99.200 -91.000 TYR 274 0.840 42.006 62.576 44.179 -99.200 -91.000 PHE 281 1.000 48.742 47.231 49.200 -99.200 -91.000 TYR 296 0.840 46.665 69.208 55.005 -99.200 -91.000 PHE 310 1.000 51.074 55.145 50.939 -99.200 -91.000