============================================================================= 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 37.769 28.359 93.401 -99.200 -91.000 PHE 14 1.000 31.315 30.086 73.567 -99.200 -91.000 PHE 34 1.000 14.701 22.813 71.304 -99.200 -91.000 HIS 37 0.900 8.390 13.435 80.920 -99.200 -91.000 TYR 38 0.840 15.312 16.154 80.184 -99.200 -91.000 TYR 41 0.840 18.297 10.873 91.146 -99.200 -91.000 TRP 46 1.040 16.913 9.584 86.476 -99.200 -91.000 TRP6 46 1.020 16.771 11.947 86.418 -99.200 -91.000 TRP 84 1.040 13.910 14.371 107.365 -99.200 -91.000 TRP6 84 1.020 15.462 15.361 108.855 -99.200 -91.000 PHE 87 1.000 21.079 14.585 108.821 -99.200 -91.000 TRP 90 1.040 25.419 13.397 102.644 -99.200 -91.000 TRP6 90 1.020 26.979 12.666 101.010 -99.200 -91.000 TRP 93 1.040 28.928 8.841 103.216 -99.200 -91.000 TRP6 93 1.020 29.689 8.724 100.982 -99.200 -91.000 TYR 122 0.840 18.847 25.924 71.082 -99.200 -91.000 TRP 128 1.040 26.313 31.114 71.164 -99.200 -91.000 TRP6 128 1.020 27.868 30.377 69.530 -99.200 -91.000 PHE 141 1.000 27.968 29.217 93.502 -99.200 -91.000 TYR 144 0.840 35.114 29.074 97.997 -99.200 -91.000 TYR 145 0.840 29.534 26.611 98.123 -99.200 -91.000 TYR 152 0.840 32.927 25.656 108.048 -99.200 -91.000 TYR 154 0.840 35.661 14.455 115.757 -99.200 -91.000 TYR 162 0.840 38.111 23.527 134.281 -99.200 -91.000 PHE 170 1.000 31.343 16.839 117.870 -99.200 -91.000 TYR 171 0.840 31.515 24.307 113.373 -99.200 -91.000 TRP 183 1.040 12.896 33.087 85.975 -99.200 -91.000 TRP6 183 1.020 13.956 34.786 84.709 -99.200 -91.000 PHE 185 1.000 23.039 34.386 86.870 -99.200 -91.000 PHE 190 1.000 18.512 22.735 90.474 -99.200 -91.000 PHE 220 1.000 18.799 16.761 91.389 -99.200 -91.000 PHE 223 1.000 23.794 17.603 91.723 -99.200 -91.000 HIS 224 0.900 21.703 7.848 88.682 -99.200 -91.000 PHE 228 1.000 26.495 14.199 95.265 -99.200 -91.000 PHE 235 1.000 14.824 17.878 88.464 -99.200 -91.000 TYR 246 0.840 3.064 19.163 101.613 -99.200 -91.000 HIS 250 0.900 6.388 18.004 105.992 -99.200 -91.000 PHE 255 1.000 18.957 22.564 104.799 -99.200 -91.000 PHE 258 1.000 13.044 32.396 97.452 -99.200 -91.000 TYR 269 0.840 13.727 35.756 107.667 -99.200 -91.000 TRP 281 1.040 13.230 21.655 112.624 -99.200 -91.000 TRP6 281 1.020 13.310 19.323 112.253 -99.200 -91.000 PHE 282 1.000 12.995 27.980 118.282 -99.200 -91.000 TYR 286 0.840 20.624 30.183 106.170 -99.200 -91.000 PHE 303 1.000 33.014 61.799 81.965 -99.200 -91.000 TYR 315 0.840 20.603 48.135 78.414 -99.200 -91.000 PHE 317 1.000 19.328 35.648 81.279 -99.200 -91.000 TYR 335 0.840 21.715 64.000 82.488 -99.200 -91.000 TYR 375 0.840 7.649 47.320 87.305 -99.200 -91.000 TYR 397 0.840 7.843 34.785 75.376 -99.200 -91.000 PHE 398 1.000 13.413 37.636 70.100 -99.200 -91.000 PHE 404 1.000 11.238 54.631 80.885 -99.200 -91.000 PHE 419 1.000 15.450 39.357 87.498 -99.200 -91.000 PHE 431 1.000 30.938 59.587 95.243 -99.200 -91.000 TYR 443 0.840 14.841 45.329 96.261 -99.200 -91.000 TYR 450 0.840 32.625 52.313 85.640 -99.200 -91.000 HIS 456 0.900 34.079 62.198 94.928 -99.200 -91.000 TRP 459 1.040 31.526 59.629 101.310 -99.200 -91.000 TRP6 459 1.020 31.214 61.711 100.222 -99.200 -91.000 PHE 464 1.000 26.600 52.333 95.975 -99.200 -91.000 HIS 465 0.900 24.372 49.086 104.531 -99.200 -91.000 TYR 470 0.840 31.193 43.926 92.009 -99.200 -91.000 PHE 471 1.000 34.826 51.435 95.118 -99.200 -91.000 PHE 485 1.000 25.616 38.188 94.268 -99.200 -91.000 PHE 488 1.000 25.415 44.969 103.409 -99.200 -91.000 TYR 502 0.840 25.886 29.252 100.644 -99.200 -91.000 PHE 506 1.000 23.149 26.124 104.029 -99.200 -91.000 PHE 516 1.000 40.184 12.667 129.882 -99.200 -91.000