============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. TRP 5 1.040 36.103 51.133 47.972 -99.200 -91.000 TRP6 5 1.020 35.761 48.997 47.037 -99.200 -91.000 HIS 8 0.900 34.160 51.171 54.214 -99.200 -91.000 TYR 13 0.840 33.934 42.172 49.653 -99.200 -91.000 TYR 27 0.840 47.653 40.087 24.934 -99.200 -91.000 HIS 38 0.900 34.223 39.195 13.886 -99.200 -91.000 HIS 42 0.900 30.122 31.777 26.441 -99.200 -91.000 TYR 53 0.840 33.723 47.200 32.155 -99.200 -91.000 TYR 73 0.840 24.297 39.355 28.969 -99.200 -91.000 TYR 78 0.840 24.538 44.255 25.218 -99.200 -91.000 TYR 83 0.840 21.111 28.018 24.883 -99.200 -91.000 HIS 106 0.900 23.404 33.918 15.591 -99.200 -91.000 TYR 121 0.840 8.715 26.574 17.360 -99.200 -91.000 PHE 125 1.000 4.275 26.618 16.703 -99.200 -91.000 PHE 129 1.000 13.665 28.199 15.186 -99.200 -91.000 PHE 132 1.000 26.963 29.853 14.567 -99.200 -91.000 HIS 140 0.900 39.009 16.737 26.264 -99.200 -91.000 HIS 161 0.900 15.101 27.421 9.326 -99.200 -91.000 PHE 162 1.000 25.328 25.150 8.105 -99.200 -91.000 HIS 167 0.900 35.316 25.773 24.906 -99.200 -91.000 TYR 172 0.840 40.146 25.654 29.999 -99.200 -91.000 PHE 183 1.000 43.934 20.751 22.332 -99.200 -91.000 HIS 204 0.900 27.329 30.761 2.028 -99.200 -91.000 HIS 217 0.900 44.325 35.187 25.826 -99.200 -91.000 PHE 218 1.000 49.804 30.889 24.551 -99.200 -91.000 PHE 222 1.000 42.788 32.779 16.136 -99.200 -91.000 TYR 233 0.840 38.968 37.672 27.013 -99.200 -91.000 PHE 236 1.000 43.886 35.855 31.520 -99.200 -91.000 PHE 247 1.000 50.567 33.526 41.433 -99.200 -91.000 HIS 249 0.900 48.911 39.119 33.131 -99.200 -91.000 HIS 260 0.900 44.819 33.103 65.165 -99.200 -91.000 TRP 266 1.040 45.294 23.662 60.581 -99.200 -91.000 TRP6 266 1.020 43.390 22.361 61.013 -99.200 -91.000 TRP 273 1.040 31.467 23.438 50.516 -99.200 -91.000 TRP6 273 1.020 29.178 23.759 50.028 -99.200 -91.000 PHE 288 1.000 48.558 28.171 42.562 -99.200 -91.000 TYR 290 0.840 38.906 22.974 47.750 -99.200 -91.000 HIS 313 0.900 35.436 25.723 58.567 -99.200 -91.000 TYR 322 0.840 53.517 33.216 55.612 -99.200 -91.000 PHE 327 1.000 48.870 35.845 58.196 -99.200 -91.000 HIS 331 0.900 45.594 40.373 58.592 -99.200 -91.000 HIS 338 0.900 36.281 26.830 35.842 -99.200 -91.000 HIS 345 0.900 30.886 35.233 45.784 -99.200 -91.000 TYR 348 0.840 29.996 38.736 39.849 -99.200 -91.000 HIS 349 0.900 30.597 44.327 47.347 -99.200 -91.000 HIS 356 0.900 31.877 49.230 47.173 -99.200 -91.000 TRP 359 1.040 29.739 45.414 37.649 -99.200 -91.000 TRP6 359 1.020 31.495 44.281 36.521 -99.200 -91.000 TRP 365 1.040 20.495 26.469 34.212 -99.200 -91.000 TRP6 365 1.020 20.528 26.292 36.570 -99.200 -91.000