============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 67 rings ring int. center anis. iso. PHE 27 1.000 5.957 51.284 37.461 -99.200 -91.000 TYR 28 0.840 5.591 48.748 26.875 -99.200 -91.000 TRP 31 1.040 12.029 47.890 36.564 -99.200 -91.000 TRP6 31 1.020 13.410 46.950 38.260 -99.200 -91.000 HIS 41 0.900 4.966 45.201 26.995 -99.200 -91.000 TRP 52 1.040 6.716 59.013 28.362 -99.200 -91.000 TRP6 52 1.020 6.465 57.255 26.767 -99.200 -91.000 TRP 64 1.040 4.176 57.246 20.225 -99.200 -91.000 TRP6 64 1.020 2.069 56.196 20.581 -99.200 -91.000 HIS 68 0.900 4.530 53.768 18.124 -99.200 -91.000 TYR 79 0.840 -2.233 48.008 29.615 -99.200 -91.000 HIS 99 0.900 -14.168 51.303 18.579 -99.200 -91.000 HIS 118 0.900 18.484 39.358 31.140 -99.200 -91.000 PHE 119 1.000 12.007 43.273 34.958 -99.200 -91.000 TYR 124 0.840 10.983 51.684 39.132 -99.200 -91.000 TRP 127 1.040 14.431 48.235 42.117 -99.200 -91.000 TRP6 127 1.020 16.807 48.225 42.088 -99.200 -91.000 HIS 129 0.900 14.077 56.962 48.797 -99.200 -91.000 TRP 145 1.040 23.100 47.638 47.382 -99.200 -91.000 TRP6 145 1.020 22.740 49.966 47.484 -99.200 -91.000 TRP 152 1.040 35.510 65.656 30.200 -99.200 -91.000 TRP6 152 1.020 36.721 64.397 28.603 -99.200 -91.000 TYR 158 0.840 29.334 63.322 43.566 -99.200 -91.000 HIS 162 0.900 26.536 63.662 45.711 -99.200 -91.000 TYR 168 0.840 32.486 62.494 39.450 -99.200 -91.000 TRP 180 1.040 39.925 60.778 23.380 -99.200 -91.000 TRP6 180 1.020 40.221 61.186 25.724 -99.200 -91.000 HIS 195 0.900 36.023 54.899 41.660 -99.200 -91.000 HIS 199 0.900 33.623 37.822 41.163 -99.200 -91.000 TYR 206 0.840 23.692 59.291 39.275 -99.200 -91.000 TYR 211 0.840 26.506 60.734 25.518 -99.200 -91.000 TYR 222 0.840 37.532 44.423 28.303 -99.200 -91.000 TRP 235 1.040 20.570 64.958 38.121 -99.200 -91.000 TRP6 235 1.020 20.601 64.503 40.465 -99.200 -91.000 TRP 238 1.040 17.512 61.040 42.956 -99.200 -91.000 TRP6 238 1.020 17.251 58.872 43.891 -99.200 -91.000 PHE 259 1.000 36.686 42.561 38.922 -99.200 -91.000 HIS 281 0.900 30.315 44.705 2.869 -99.200 -91.000 TRP 293 1.040 20.390 61.530 6.925 -99.200 -91.000 TRP6 293 1.020 20.361 59.418 5.798 -99.200 -91.000 PHE 296 1.000 24.557 55.492 7.317 -99.200 -91.000 TYR 303 0.840 32.645 62.958 17.542 -99.200 -91.000 TYR 305 0.840 37.745 64.798 18.998 -99.200 -91.000 TRP 317 1.040 21.874 55.767 10.800 -99.200 -91.000 TRP6 317 1.020 19.889 57.011 10.298 -99.200 -91.000 HIS 319 0.900 17.198 55.250 12.459 -99.200 -91.000 HIS 326 0.900 21.684 66.781 21.759 -99.200 -91.000 PHE 330 1.000 19.041 53.905 19.749 -99.200 -91.000 HIS 331 0.900 17.666 59.239 25.070 -99.200 -91.000 TRP 347 1.040 18.859 49.189 16.160 -99.200 -91.000 TRP6 347 1.020 19.509 48.347 18.262 -99.200 -91.000 TRP 350 1.040 18.928 51.280 8.120 -99.200 -91.000 TRP6 350 1.020 20.680 51.725 6.559 -99.200 -91.000 PHE 360 1.000 24.611 47.897 19.232 -99.200 -91.000 TYR 361 0.840 30.724 52.420 13.538 -99.200 -91.000 TRP 366 1.040 31.966 58.574 26.113 -99.200 -91.000 TRP6 366 1.020 31.443 60.297 27.651 -99.200 -91.000 PHE 372 1.000 27.344 45.912 25.500 -99.200 -91.000 TYR 374 0.840 19.114 52.354 25.861 -99.200 -91.000 TRP 380 1.040 18.826 42.340 20.526 -99.200 -91.000 TRP6 380 1.020 19.292 43.169 18.360 -99.200 -91.000 TYR 386 0.840 35.802 49.714 15.528 -99.200 -91.000 TRP 390 1.040 34.586 59.086 11.087 -99.200 -91.000 TRP6 390 1.020 34.707 58.032 8.962 -99.200 -91.000 TYR 391 0.840 40.210 60.206 17.195 -99.200 -91.000 TRP 393 1.040 36.684 52.564 8.592 -99.200 -91.000 TRP6 393 1.020 36.610 50.193 8.732 -99.200 -91.000