============================================================================= 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 2 1.000 15.845 34.801 8.229 -99.200 -91.000 TRP 11 1.040 32.875 22.833 3.094 -99.200 -91.000 TRP6 11 1.020 31.121 21.397 3.785 -99.200 -91.000 HIS 13 0.900 34.888 27.749 3.914 -99.200 -91.000 TYR 24 0.840 45.144 22.038 1.686 -99.200 -91.000 HIS 32 0.900 42.496 26.429 14.171 -99.200 -91.000 TYR 33 0.840 35.247 26.214 17.693 -99.200 -91.000 TRP 42 1.040 39.631 28.293 23.447 -99.200 -91.000 TRP6 42 1.020 39.492 26.913 21.529 -99.200 -91.000 TRP 53 1.040 48.284 29.726 26.424 -99.200 -91.000 TRP6 53 1.020 50.062 29.404 27.997 -99.200 -91.000 TYR 54 0.840 44.249 28.893 22.404 -99.200 -91.000 TYR 57 0.840 51.541 33.228 26.057 -99.200 -91.000 HIS 65 0.900 47.635 37.818 5.953 -99.200 -91.000 TRP 68 1.040 47.379 35.036 10.735 -99.200 -91.000 TRP6 68 1.020 49.617 35.097 9.974 -99.200 -91.000 PHE 71 1.000 50.241 28.000 5.044 -99.200 -91.000 TYR 79 0.840 44.422 10.341 9.099 -99.200 -91.000 TYR 82 0.840 51.677 12.161 7.329 -99.200 -91.000 TYR 92 0.840 63.321 3.514 0.694 -99.200 -91.000 PHE 97 1.000 64.943 0.884 9.972 -99.200 -91.000 PHE 100 1.000 71.226 -1.563 3.686 -99.200 -91.000 HIS 105 0.900 74.861 -1.253 7.875 -99.200 -91.000 TRP 113 1.040 78.912 4.080 12.672 -99.200 -91.000 TRP6 113 1.020 79.201 6.409 12.348 -99.200 -91.000 HIS 115 0.900 82.471 2.466 21.909 -99.200 -91.000 TYR 121 0.840 70.961 7.059 14.992 -99.200 -91.000 TYR 126 0.840 66.222 11.476 26.024 -99.200 -91.000 PHE 128 1.000 65.607 13.053 15.405 -99.200 -91.000 HIS 129 0.900 58.595 13.300 23.190 -99.200 -91.000 TYR 137 0.840 52.666 26.602 22.534 -99.200 -91.000 TRP 161 1.040 62.086 12.580 11.049 -99.200 -91.000 TRP6 161 1.020 62.740 14.868 11.185 -99.200 -91.000 HIS 164 0.900 62.447 6.461 10.688 -99.200 -91.000 TYR 167 0.840 63.687 -1.687 14.105 -99.200 -91.000 HIS 170 0.900 66.161 -3.896 20.815 -99.200 -91.000 TYR 176 0.840 78.906 -2.871 17.045 -99.200 -91.000 HIS 184 0.900 75.010 3.937 30.128 -99.200 -91.000 TRP 189 1.040 68.033 15.787 26.355 -99.200 -91.000 TRP6 189 1.020 68.216 16.951 24.302 -99.200 -91.000 TRP 195 1.040 74.119 14.670 23.156 -99.200 -91.000 TRP6 195 1.020 72.720 14.649 21.219 -99.200 -91.000 PHE 209 1.000 54.886 28.675 27.187 -99.200 -91.000 TRP 211 1.040 50.534 32.912 15.857 -99.200 -91.000 TRP6 211 1.020 51.325 32.027 13.812 -99.200 -91.000 PHE 215 1.000 56.186 29.547 10.992 -99.200 -91.000 PHE 231 1.000 67.774 14.694 10.275 -99.200 -91.000 TRP 239 1.040 80.323 7.397 1.494 -99.200 -91.000 TRP6 239 1.020 82.431 7.931 0.576 -99.200 -91.000 HIS 260 0.900 58.863 18.317 8.786 -99.200 -91.000 TRP 263 1.040 54.878 23.131 7.212 -99.200 -91.000 TRP6 263 1.020 54.325 24.760 8.869 -99.200 -91.000 HIS 270 0.900 48.572 34.222 3.855 -99.200 -91.000 HIS 278 0.900 62.075 41.918 6.345 -99.200 -91.000 TRP 284 1.040 59.761 36.891 17.506 -99.200 -91.000 TRP6 284 1.020 57.528 36.749 16.706 -99.200 -91.000 TRP 288 1.040 64.049 32.379 19.564 -99.200 -91.000 TRP6 288 1.020 64.194 30.815 21.305 -99.200 -91.000 TYR 299 0.840 75.285 16.434 16.697 -99.200 -91.000