============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 59 rings ring int. center anis. iso. PHE 1 1.000 32.550 17.474 46.711 -99.200 -91.000 PHE 2 1.000 36.092 16.212 38.383 -99.200 -91.000 TYR 12 0.840 42.801 27.017 39.755 -99.200 -91.000 TYR 17 0.840 49.972 31.528 26.412 -99.200 -91.000 PHE 22 1.000 42.389 38.027 24.491 -99.200 -91.000 PHE 25 1.000 42.379 36.741 16.651 -99.200 -91.000 TRP 26 1.040 39.449 38.330 20.577 -99.200 -91.000 TRP6 26 1.020 37.881 37.047 19.360 -99.200 -91.000 PHE 36 1.000 31.822 41.647 4.880 -99.200 -91.000 PHE 42 1.000 14.723 41.070 14.321 -99.200 -91.000 HIS 48 0.900 0.096 24.339 15.097 -99.200 -91.000 TYR 55 0.840 8.424 38.853 15.091 -99.200 -91.000 PHE 59 1.000 22.960 37.261 13.804 -99.200 -91.000 TYR 62 0.840 34.850 35.401 10.609 -99.200 -91.000 TRP 70 1.040 13.918 29.422 16.359 -99.200 -91.000 TRP6 70 1.020 12.901 29.356 14.215 -99.200 -91.000 TYR 87 0.840 25.160 34.313 22.839 -99.200 -91.000 TYR 90 0.840 30.960 20.392 20.819 -99.200 -91.000 PHE 96 1.000 11.032 21.686 15.555 -99.200 -91.000 HIS 98 0.900 8.205 23.095 19.923 -99.200 -91.000 TRP 100 1.040 15.084 27.798 21.623 -99.200 -91.000 TRP6 100 1.020 17.062 27.206 22.759 -99.200 -91.000 PHE 102 1.000 12.973 30.439 32.805 -99.200 -91.000 TRP 103 1.040 15.573 33.313 29.757 -99.200 -91.000 TRP6 103 1.020 15.587 34.366 31.888 -99.200 -91.000 TYR 108 0.840 13.607 38.946 31.515 -99.200 -91.000 PHE 111 1.000 18.988 37.499 17.947 -99.200 -91.000 TRP 122 1.040 22.138 19.401 22.449 -99.200 -91.000 TRP6 122 1.020 20.444 20.874 23.239 -99.200 -91.000 TYR 130 0.840 28.907 30.485 4.683 -99.200 -91.000 TYR 139 0.840 39.246 13.040 17.754 -99.200 -91.000 PHE 142 1.000 30.952 21.299 15.187 -99.200 -91.000 TYR 153 0.840 39.598 27.262 17.732 -99.200 -91.000 TYR 154 0.840 32.860 26.179 15.164 -99.200 -91.000 TYR 155 0.840 34.288 27.152 19.897 -99.200 -91.000 PHE 159 1.000 34.323 32.730 21.487 -99.200 -91.000 PHE 172 1.000 11.169 42.870 17.504 -99.200 -91.000 PHE 210 1.000 33.491 22.958 25.951 -99.200 -91.000 HIS 213 0.900 43.294 26.837 33.740 -99.200 -91.000 PHE 214 1.000 40.069 26.363 25.435 -99.200 -91.000 HIS 224 0.900 34.770 13.098 22.828 -99.200 -91.000 TYR 226 0.840 37.076 21.704 28.209 -99.200 -91.000 PHE 232 1.000 45.063 18.847 16.073 -99.200 -91.000 HIS 236 0.900 47.899 16.533 13.734 -99.200 -91.000 PHE 244 1.000 47.241 23.260 25.382 -99.200 -91.000 TYR 249 0.840 45.667 35.044 20.086 -99.200 -91.000 PHE 250 1.000 39.976 31.886 19.229 -99.200 -91.000 PHE 255 1.000 37.324 36.401 24.863 -99.200 -91.000 PHE 265 1.000 30.728 33.750 35.962 -99.200 -91.000 PHE 280 1.000 34.383 28.023 42.339 -99.200 -91.000 TYR 283 0.840 32.549 33.959 40.829 -99.200 -91.000 TYR 285 0.840 42.677 35.321 36.761 -99.200 -91.000 TYR 286 0.840 32.367 38.755 34.802 -99.200 -91.000 TYR 295 0.840 23.070 25.114 41.987 -99.200 -91.000 TYR 297 0.840 26.391 17.014 48.086 -99.200 -91.000 HIS 300 0.900 27.914 20.416 31.488 -99.200 -91.000 PHE 306 1.000 15.914 23.256 43.470 -99.200 -91.000 PHE 314 1.000 22.372 38.535 38.779 -99.200 -91.000 PHE 319 1.000 18.348 44.153 33.718 -99.200 -91.000