============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 60 rings ring int. center anis. iso. PHE 1 1.000 20.093 40.633 -1.007 -99.200 -91.000 TRP 17 1.040 30.220 53.983 10.768 -99.200 -91.000 TRP6 17 1.020 30.226 51.622 10.850 -99.200 -91.000 PHE 21 1.000 34.802 56.142 14.182 -99.200 -91.000 HIS 27 0.900 39.633 57.780 15.667 -99.200 -91.000 TYR 37 0.840 56.531 54.920 20.058 -99.200 -91.000 PHE 57 1.000 53.084 46.407 50.393 -99.200 -91.000 TRP 64 1.040 53.594 23.892 38.931 -99.200 -91.000 TRP6 64 1.020 53.021 21.807 39.898 -99.200 -91.000 PHE 66 1.000 59.027 31.176 44.455 -99.200 -91.000 PHE 85 1.000 66.972 23.935 52.470 -99.200 -91.000 TYR 91 0.840 62.677 14.342 45.082 -99.200 -91.000 PHE 93 1.000 60.228 20.029 34.898 -99.200 -91.000 PHE 94 1.000 62.816 11.899 36.698 -99.200 -91.000 TYR 95 0.840 60.445 11.148 41.487 -99.200 -91.000 TYR 103 0.840 45.603 11.381 35.788 -99.200 -91.000 PHE 104 1.000 48.178 10.882 26.693 -99.200 -91.000 TYR 123 0.840 41.753 19.538 27.692 -99.200 -91.000 TYR 135 0.840 49.254 23.561 48.181 -99.200 -91.000 PHE 138 1.000 54.092 21.092 47.037 -99.200 -91.000 TYR 145 0.840 57.287 10.304 43.366 -99.200 -91.000 TYR 153 0.840 67.221 15.635 40.656 -99.200 -91.000 TYR 158 0.840 68.391 22.459 26.446 -99.200 -91.000 TRP 166 1.040 62.422 15.671 28.297 -99.200 -91.000 TRP6 166 1.020 62.347 16.177 30.601 -99.200 -91.000 PHE 177 1.000 54.535 4.877 23.808 -99.200 -91.000 PHE 207 1.000 63.372 5.814 34.397 -99.200 -91.000 PHE 213 1.000 65.724 14.749 26.293 -99.200 -91.000 PHE 225 1.000 68.271 13.461 52.280 -99.200 -91.000 TRP 227 1.040 72.184 19.044 52.711 -99.200 -91.000 TRP6 227 1.020 70.734 20.410 53.990 -99.200 -91.000 TYR 229 0.840 73.114 21.585 57.678 -99.200 -91.000 HIS 237 0.900 75.685 21.831 62.454 -99.200 -91.000 PHE 246 1.000 65.084 18.019 54.131 -99.200 -91.000 TYR 250 0.840 65.673 17.362 59.475 -99.200 -91.000 HIS 267 0.900 30.469 27.235 38.859 -99.200 -91.000 TYR 269 0.840 30.332 33.914 45.898 -99.200 -91.000 TYR 289 0.840 39.918 25.105 42.421 -99.200 -91.000 PHE 312 1.000 49.760 27.898 45.100 -99.200 -91.000 PHE 313 1.000 48.529 35.846 44.167 -99.200 -91.000 HIS 316 0.900 43.941 36.202 32.430 -99.200 -91.000 PHE 320 1.000 43.416 45.287 33.039 -99.200 -91.000 TRP 333 1.040 48.986 49.779 30.805 -99.200 -91.000 TRP6 333 1.020 48.980 48.219 32.586 -99.200 -91.000 TYR 335 0.840 44.358 49.938 27.084 -99.200 -91.000 TYR 340 0.840 39.879 48.203 24.835 -99.200 -91.000 TYR 352 0.840 29.988 34.961 26.804 -99.200 -91.000 HIS 353 0.900 38.997 30.681 25.449 -99.200 -91.000 HIS 367 0.900 49.039 50.316 54.428 -99.200 -91.000 TYR 378 0.840 45.716 41.891 49.005 -99.200 -91.000 TRP 384 1.040 58.766 35.302 36.417 -99.200 -91.000 TRP6 384 1.020 56.952 36.797 36.139 -99.200 -91.000 TYR 394 0.840 55.587 41.684 39.592 -99.200 -91.000 TYR 400 0.840 45.717 42.063 39.044 -99.200 -91.000 PHE 401 1.000 42.650 38.689 46.713 -99.200 -91.000 TYR 404 0.840 41.291 41.097 35.257 -99.200 -91.000 PHE 406 1.000 40.230 34.102 38.314 -99.200 -91.000 PHE 423 1.000 37.705 22.647 52.125 -99.200 -91.000 TRP 436 1.040 36.460 21.585 28.596 -99.200 -91.000 TRP6 436 1.020 35.930 19.426 27.791 -99.200 -91.000