============================================================================= 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 5.950 53.876 76.960 -99.200 -91.000 TYR 27 0.840 6.700 44.755 75.242 -99.200 -91.000 TYR 28 0.840 9.930 52.292 78.520 -99.200 -91.000 TYR 29 0.840 9.403 48.293 70.601 -99.200 -91.000 PHE 40 1.000 15.287 52.244 63.430 -99.200 -91.000 TYR 42 0.840 16.263 45.509 63.805 -99.200 -91.000 TYR 46 0.840 21.358 32.870 72.383 -99.200 -91.000 TRP 55 1.040 16.705 44.437 73.459 -99.200 -91.000 TRP6 55 1.020 18.268 42.675 73.263 -99.200 -91.000 PHE 62 1.000 17.116 48.544 77.576 -99.200 -91.000 PHE 63 1.000 20.914 48.707 85.172 -99.200 -91.000 TYR 66 0.840 19.264 37.550 75.105 -99.200 -91.000 HIS 74 0.900 20.105 51.822 70.484 -99.200 -91.000 TYR 75 0.840 27.188 55.123 74.900 -99.200 -91.000 TYR 76 0.840 30.813 51.215 72.923 -99.200 -91.000 TYR 81 0.840 24.380 60.306 63.131 -99.200 -91.000 TYR 83 0.840 35.583 60.060 63.921 -99.200 -91.000 TYR 84 0.840 32.721 57.930 60.011 -99.200 -91.000 HIS 88 0.900 36.330 62.742 59.400 -99.200 -91.000 TYR 93 0.840 24.702 53.273 56.352 -99.200 -91.000 HIS 105 0.900 22.374 38.156 72.809 -99.200 -91.000 TYR 106 0.840 24.943 35.866 62.446 -99.200 -91.000 TYR 110 0.840 29.821 34.725 63.434 -99.200 -91.000 PHE 114 1.000 28.386 39.201 59.427 -99.200 -91.000 TRP 115 1.040 28.300 47.186 55.740 -99.200 -91.000 TRP6 115 1.020 26.429 48.370 56.577 -99.200 -91.000 TYR 122 0.840 28.119 44.600 66.451 -99.200 -91.000 PHE 130 1.000 37.125 37.898 69.007 -99.200 -91.000 HIS 142 0.900 37.394 46.692 61.076 -99.200 -91.000 HIS 146 0.900 34.854 46.757 56.572 -99.200 -91.000 TYR 151 0.840 25.627 53.377 51.055 -99.200 -91.000 TYR 157 0.840 36.619 42.201 52.945 -99.200 -91.000 PHE 172 1.000 38.601 57.301 58.850 -99.200 -91.000 PHE 178 1.000 43.945 57.446 70.415 -99.200 -91.000 TYR 179 0.840 33.981 61.981 68.847 -99.200 -91.000 TRP 186 1.040 47.865 54.755 68.180 -99.200 -91.000 TRP6 186 1.020 47.174 55.746 66.146 -99.200 -91.000 TYR 193 0.840 42.193 37.922 70.527 -99.200 -91.000 TYR 211 0.840 48.936 40.825 68.530 -99.200 -91.000 HIS 216 0.900 59.414 47.200 53.649 -99.200 -91.000 TYR 217 0.840 53.885 46.237 48.150 -99.200 -91.000 TYR 221 0.840 48.730 35.094 52.259 -99.200 -91.000 HIS 231 0.900 39.976 40.316 57.714 -99.200 -91.000 TYR 242 0.840 52.281 53.997 65.934 -99.200 -91.000 HIS 250 0.900 58.428 49.968 60.236 -99.200 -91.000 TYR 251 0.840 61.343 47.067 58.267 -99.200 -91.000 PHE 267 1.000 45.231 57.143 55.595 -99.200 -91.000 TYR 268 0.840 35.252 61.826 55.367 -99.200 -91.000 TYR 274 0.840 41.901 63.223 45.484 -99.200 -91.000 PHE 281 1.000 48.666 47.587 50.285 -99.200 -91.000 TYR 296 0.840 46.702 69.538 56.480 -99.200 -91.000 PHE 310 1.000 51.056 55.632 52.228 -99.200 -91.000