============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 68 rings ring int. center anis. iso. PHE 6 1.000 37.648 28.309 93.754 -99.200 -91.000 PHE 14 1.000 31.262 30.002 73.899 -99.200 -91.000 PHE 34 1.000 14.659 22.803 71.660 -99.200 -91.000 HIS 37 0.900 8.302 13.334 81.252 -99.200 -91.000 TYR 38 0.840 15.235 16.104 80.569 -99.200 -91.000 TYR 41 0.840 18.209 10.821 91.484 -99.200 -91.000 TRP 46 1.040 16.811 9.454 86.844 -99.200 -91.000 TRP6 46 1.020 16.767 11.820 86.778 -99.200 -91.000 TRP 84 1.040 13.812 14.288 107.702 -99.200 -91.000 TRP6 84 1.020 15.369 15.291 109.175 -99.200 -91.000 PHE 87 1.000 20.970 14.446 109.206 -99.200 -91.000 TRP 90 1.040 25.357 13.295 103.026 -99.200 -91.000 TRP6 90 1.020 26.944 12.579 101.422 -99.200 -91.000 TRP 93 1.040 28.820 8.719 103.576 -99.200 -91.000 TRP6 93 1.020 29.633 8.636 101.357 -99.200 -91.000 TYR 122 0.840 18.750 25.897 71.501 -99.200 -91.000 TRP 128 1.040 26.275 31.104 71.579 -99.200 -91.000 TRP6 128 1.020 27.783 30.368 69.911 -99.200 -91.000 PHE 141 1.000 27.876 29.108 93.936 -99.200 -91.000 TYR 144 0.840 34.991 29.011 98.411 -99.200 -91.000 TYR 145 0.840 29.477 26.509 98.502 -99.200 -91.000 TYR 152 0.840 32.811 25.562 108.432 -99.200 -91.000 TYR 154 0.840 35.507 14.455 116.132 -99.200 -91.000 TYR 162 0.840 37.965 23.457 134.600 -99.200 -91.000 PHE 170 1.000 31.254 16.764 118.202 -99.200 -91.000 TYR 171 0.840 31.365 24.270 113.774 -99.200 -91.000 TRP 183 1.040 12.796 33.029 86.400 -99.200 -91.000 TRP6 183 1.020 13.851 34.703 85.093 -99.200 -91.000 PHE 185 1.000 23.098 34.236 87.044 -99.200 -91.000 PHE 190 1.000 18.478 22.652 90.829 -99.200 -91.000 PHE 220 1.000 18.737 16.652 91.747 -99.200 -91.000 PHE 223 1.000 23.739 17.532 92.056 -99.200 -91.000 HIS 224 0.900 21.695 7.755 88.962 -99.200 -91.000 PHE 228 1.000 26.423 14.137 95.568 -99.200 -91.000 PHE 235 1.000 14.729 17.841 88.829 -99.200 -91.000 TYR 246 0.840 3.013 19.094 101.923 -99.200 -91.000 HIS 250 0.900 6.285 17.936 106.311 -99.200 -91.000 PHE 255 1.000 18.830 22.539 105.136 -99.200 -91.000 PHE 258 1.000 13.002 32.265 97.764 -99.200 -91.000 TYR 269 0.840 13.584 35.649 107.997 -99.200 -91.000 TRP 281 1.040 13.102 21.545 112.979 -99.200 -91.000 TRP6 281 1.020 13.195 19.218 112.552 -99.200 -91.000 PHE 282 1.000 12.892 27.869 118.602 -99.200 -91.000 TYR 286 0.840 20.515 30.117 106.514 -99.200 -91.000 PHE 303 1.000 32.922 61.744 82.297 -99.200 -91.000 TYR 315 0.840 20.490 48.044 78.768 -99.200 -91.000 PHE 317 1.000 19.244 35.627 81.684 -99.200 -91.000 TYR 335 0.840 21.653 63.978 82.874 -99.200 -91.000 TYR 375 0.840 7.594 47.308 87.704 -99.200 -91.000 TYR 397 0.840 7.762 34.797 75.753 -99.200 -91.000 PHE 398 1.000 13.411 37.663 70.530 -99.200 -91.000 PHE 404 1.000 11.168 54.577 81.250 -99.200 -91.000 PHE 419 1.000 15.409 39.344 87.924 -99.200 -91.000 PHE 431 1.000 30.826 59.510 95.650 -99.200 -91.000 TYR 443 0.840 14.793 45.283 96.699 -99.200 -91.000 TYR 450 0.840 32.521 52.300 86.034 -99.200 -91.000 HIS 456 0.900 34.048 62.125 95.303 -99.200 -91.000 TRP 459 1.040 31.488 59.491 101.695 -99.200 -91.000 TRP6 459 1.020 31.088 61.604 100.702 -99.200 -91.000 PHE 464 1.000 26.539 52.234 96.365 -99.200 -91.000 HIS 465 0.900 24.166 49.009 104.860 -99.200 -91.000 TYR 470 0.840 31.064 43.883 92.318 -99.200 -91.000 PHE 471 1.000 34.699 51.350 95.462 -99.200 -91.000 PHE 485 1.000 25.518 38.107 94.607 -99.200 -91.000 PHE 488 1.000 25.342 44.813 103.815 -99.200 -91.000 TYR 502 0.840 25.754 29.160 101.040 -99.200 -91.000 PHE 506 1.000 23.233 26.016 104.319 -99.200 -91.000 PHE 516 1.000 40.063 12.557 130.290 -99.200 -91.000