============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. HIS 24 0.900 -12.042 12.949 24.787 -99.200 -91.000 PHE 26 1.000 -15.857 14.047 34.444 -99.200 -91.000 PHE 37 1.000 -21.713 21.298 64.990 -99.200 -91.000 PHE 55 1.000 -11.050 12.107 34.379 -99.200 -91.000 TYR 57 0.840 -13.332 9.096 41.060 -99.200 -91.000 PHE 64 1.000 -16.752 13.789 43.018 -99.200 -91.000 PHE 68 1.000 -20.268 17.539 55.726 -99.200 -91.000 TYR 71 0.840 -13.719 26.812 60.419 -99.200 -91.000 TYR 78 0.840 -17.857 33.185 54.261 -99.200 -91.000 PHE 79 1.000 -16.061 27.613 54.547 -99.200 -91.000 PHE 83 1.000 -25.016 25.522 54.378 -99.200 -91.000 TYR 87 0.840 -19.985 26.904 51.254 -99.200 -91.000 TRP 89 1.040 -16.433 24.871 46.772 -99.200 -91.000 TRP6 89 1.020 -15.248 23.834 44.987 -99.200 -91.000 TYR 95 0.840 -3.531 18.813 38.802 -99.200 -91.000 TYR 114 0.840 -24.858 20.634 54.655 -99.200 -91.000 TYR 116 0.840 -21.772 18.816 48.403 -99.200 -91.000 PHE 120 1.000 -12.423 18.330 37.541 -99.200 -91.000 PHE 125 1.000 -4.992 17.322 33.824 -99.200 -91.000 TRP 139 1.040 -5.612 14.832 45.912 -99.200 -91.000 TRP6 139 1.020 -4.413 16.451 44.676 -99.200 -91.000 TYR 147 0.840 -5.792 34.725 51.000 -99.200 -91.000 HIS 168 0.900 5.161 13.201 47.429 -99.200 -91.000 TYR 169 0.840 0.845 15.900 38.294 -99.200 -91.000 PHE 173 1.000 -6.183 21.680 45.041 -99.200 -91.000 TYR 177 0.840 -13.622 28.336 50.277 -99.200 -91.000 TYR 188 0.840 -3.721 35.601 60.232 -99.200 -91.000 HIS 189 0.900 -9.824 30.321 58.959 -99.200 -91.000 PHE 190 1.000 -2.539 29.346 58.849 -99.200 -91.000 HIS 193 0.900 -6.418 20.103 52.873 -99.200 -91.000 HIS 194 0.900 -5.592 11.434 55.966 -99.200 -91.000 HIS 200 0.900 -9.791 1.827 43.416 -99.200 -91.000 TYR 204 0.840 -9.872 4.562 40.763 -99.200 -91.000 HIS 210 0.900 -14.451 7.061 54.616 -99.200 -91.000 HIS 212 0.900 -8.834 13.377 59.189 -99.200 -91.000 HIS 216 0.900 -5.708 22.768 63.826 -99.200 -91.000