============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 56 rings ring int. center anis. iso. PHE 3 1.000 50.670 -19.735 10.979 -99.200 -91.000 PHE 16 1.000 51.042 -10.563 6.536 -99.200 -91.000 TRP 17 1.040 50.995 -17.217 2.314 -99.200 -91.000 TRP6 17 1.020 49.401 -18.769 1.499 -99.200 -91.000 HIS 22 0.900 41.901 -16.088 -0.942 -99.200 -91.000 TRP 23 1.040 44.939 -6.877 -4.911 -99.200 -91.000 TRP6 23 1.020 45.057 -5.806 -2.798 -99.200 -91.000 PHE 29 1.000 34.887 -4.279 2.380 -99.200 -91.000 TYR 41 0.840 54.410 0.891 8.053 -99.200 -91.000 TRP 48 1.040 45.221 3.967 22.756 -99.200 -91.000 TRP6 48 1.020 47.184 5.280 22.924 -99.200 -91.000 TYR 57 0.840 30.866 3.324 15.954 -99.200 -91.000 TYR 71 0.840 41.256 -11.862 17.300 -99.200 -91.000 PHE 76 1.000 45.064 -6.826 9.070 -99.200 -91.000 HIS 103 0.900 47.863 -2.501 9.771 -99.200 -91.000 PHE 113 1.000 36.935 0.978 2.600 -99.200 -91.000 TRP 114 1.040 39.760 5.828 -2.764 -99.200 -91.000 TRP6 114 1.020 40.621 6.716 -0.735 -99.200 -91.000 TYR 122 0.840 47.612 7.123 8.151 -99.200 -91.000 TYR 134 0.840 55.923 -4.077 10.703 -99.200 -91.000 TYR 135 0.840 63.868 -7.398 16.054 -99.200 -91.000 TYR 136 0.840 61.464 -6.301 20.549 -99.200 -91.000 PHE 137 1.000 52.143 -7.771 15.017 -99.200 -91.000 TYR 138 0.840 58.278 -8.535 9.805 -99.200 -91.000 HIS 144 0.900 54.103 -9.956 10.635 -99.200 -91.000 TRP 150 1.040 67.958 -3.130 16.106 -99.200 -91.000 TRP6 150 1.020 65.866 -2.134 15.621 -99.200 -91.000 PHE 153 1.000 61.676 -5.493 11.206 -99.200 -91.000 PHE 157 1.000 60.399 1.011 9.495 -99.200 -91.000 PHE 164 1.000 49.674 -4.617 5.454 -99.200 -91.000 TRP 167 1.040 56.348 5.186 9.431 -99.200 -91.000 TRP6 167 1.020 57.336 7.320 9.230 -99.200 -91.000 TYR 168 0.840 61.198 5.853 5.708 -99.200 -91.000 HIS 170 0.900 50.510 3.019 5.350 -99.200 -91.000 TRP 174 1.040 46.955 5.927 4.024 -99.200 -91.000 TRP6 174 1.020 44.602 5.965 3.780 -99.200 -91.000 TRP 175 1.040 50.550 15.558 5.681 -99.200 -91.000 TRP6 175 1.020 49.582 16.164 7.752 -99.200 -91.000 TYR 181 0.840 38.186 10.620 -1.403 -99.200 -91.000 TYR 185 0.840 48.212 11.700 8.926 -99.200 -91.000 PHE 187 1.000 50.683 13.355 13.488 -99.200 -91.000 TYR 188 0.840 51.638 5.142 20.447 -99.200 -91.000 PHE 205 1.000 36.733 12.278 10.845 -99.200 -91.000 TYR 220 0.840 39.770 2.701 34.507 -99.200 -91.000 HIS 221 0.900 36.315 0.913 31.190 -99.200 -91.000 PHE 224 1.000 50.610 -0.989 27.504 -99.200 -91.000 TYR 235 0.840 45.282 -8.474 18.259 -99.200 -91.000 HIS 245 0.900 49.958 -12.610 22.922 -99.200 -91.000 PHE 250 1.000 48.797 -6.396 19.237 -99.200 -91.000 TRP 259 1.040 63.365 6.960 19.685 -99.200 -91.000 TRP6 259 1.020 65.571 7.817 19.579 -99.200 -91.000 PHE 263 1.000 66.400 3.105 15.724 -99.200 -91.000 TYR 268 0.840 69.245 9.611 16.942 -99.200 -91.000 PHE 271 1.000 64.778 5.632 11.110 -99.200 -91.000 TYR 275 0.840 61.914 10.979 9.590 -99.200 -91.000 PHE 286 1.000 55.181 11.306 11.801 -99.200 -91.000