============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 49 rings ring int. center anis. iso. PHE 18 1.000 38.866 70.664 49.842 -99.200 -91.000 HIS 20 0.900 35.302 58.770 46.933 -99.200 -91.000 HIS 22 0.900 38.739 60.156 42.156 -99.200 -91.000 PHE 35 1.000 30.367 55.375 47.415 -99.200 -91.000 HIS 54 0.900 14.582 75.026 60.909 -99.200 -91.000 PHE 58 1.000 20.840 62.617 50.468 -99.200 -91.000 HIS 70 0.900 37.117 53.651 38.141 -99.200 -91.000 TYR 74 0.840 27.298 44.919 40.510 -99.200 -91.000 HIS 89 0.900 14.827 63.467 55.091 -99.200 -91.000 PHE 93 1.000 22.710 57.079 44.607 -99.200 -91.000 HIS 94 0.900 18.822 62.760 38.205 -99.200 -91.000 PHE 118 1.000 23.428 53.173 41.729 -99.200 -91.000 PHE 126 1.000 25.072 59.317 35.419 -99.200 -91.000 TYR 128 0.840 24.083 62.156 46.193 -99.200 -91.000 HIS 129 0.900 16.325 64.223 43.050 -99.200 -91.000 TRP 138 1.040 9.943 71.674 52.207 -99.200 -91.000 TRP6 138 1.020 9.258 70.241 53.952 -99.200 -91.000 HIS 139 0.900 12.169 65.952 52.016 -99.200 -91.000 TYR 166 0.840 40.172 63.918 37.456 -99.200 -91.000 TYR 170 0.840 39.255 72.255 44.057 -99.200 -91.000 TYR 171 0.840 29.358 67.998 43.922 -99.200 -91.000 PHE 177 1.000 19.511 76.907 50.197 -99.200 -91.000 TYR 178 0.840 13.165 78.237 44.628 -99.200 -91.000 TYR 187 0.840 15.151 86.327 52.910 -99.200 -91.000 TYR 190 0.840 7.472 79.819 57.563 -99.200 -91.000 TYR 197 0.840 4.782 70.869 51.909 -99.200 -91.000 HIS 211 0.900 18.960 83.503 50.314 -99.200 -91.000 PHE 214 1.000 28.761 78.571 42.364 -99.200 -91.000 HIS 225 0.900 36.918 77.287 54.394 -99.200 -91.000 HIS 239 0.900 28.348 74.540 38.665 -99.200 -91.000 HIS 249 0.900 32.836 82.978 31.772 -99.200 -91.000 HIS 254 0.900 39.007 80.600 27.545 -99.200 -91.000 TYR 257 0.840 40.216 68.979 26.101 -99.200 -91.000 TRP 259 1.040 32.727 64.909 28.565 -99.200 -91.000 TRP6 259 1.020 34.884 65.380 29.484 -99.200 -91.000 PHE 264 1.000 32.789 61.820 32.545 -99.200 -91.000 TRP 275 1.040 30.355 74.602 31.700 -99.200 -91.000 TRP6 275 1.020 32.301 75.922 31.703 -99.200 -91.000 PHE 286 1.000 41.480 68.000 31.755 -99.200 -91.000 TYR 287 0.840 41.505 77.034 32.107 -99.200 -91.000 PHE 289 1.000 43.019 77.233 36.902 -99.200 -91.000 TYR 295 0.840 42.184 82.218 36.808 -99.200 -91.000 TYR 297 0.840 32.988 77.269 38.447 -99.200 -91.000 HIS 300 0.900 28.843 85.692 32.356 -99.200 -91.000 PHE 306 1.000 30.095 88.648 40.311 -99.200 -91.000 HIS 313 0.900 36.272 85.055 44.868 -99.200 -91.000 PHE 314 1.000 39.331 77.139 40.484 -99.200 -91.000 TRP 320 1.040 51.054 88.221 33.741 -99.200 -91.000 TRP6 320 1.020 48.729 87.924 34.063 -99.200 -91.000