============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. PHE 5 1.000 26.165 14.337 50.945 -99.200 -91.000 TYR 8 0.840 19.571 18.463 50.807 -99.200 -91.000 PHE 11 1.000 14.540 18.587 53.886 -99.200 -91.000 PHE 12 1.000 16.286 13.934 47.702 -99.200 -91.000 HIS 32 0.900 -3.828 1.356 33.843 -99.200 -91.000 PHE 43 1.000 2.543 12.585 29.286 -99.200 -91.000 TYR 44 0.840 0.594 17.987 22.785 -99.200 -91.000 PHE 46 1.000 3.169 25.328 30.907 -99.200 -91.000 HIS 50 0.900 13.855 27.521 39.016 -99.200 -91.000 HIS 52 0.900 12.224 25.307 32.460 -99.200 -91.000 TYR 58 0.840 10.841 17.745 23.505 -99.200 -91.000 HIS 77 0.900 15.975 30.640 28.153 -99.200 -91.000 TYR 85 0.840 7.620 40.662 37.086 -99.200 -91.000 TYR 96 0.840 2.018 29.708 26.274 -99.200 -91.000 HIS 100 0.900 3.179 23.356 21.448 -99.200 -91.000 HIS 138 0.900 3.642 26.416 47.931 -99.200 -91.000 HIS 146 0.900 -8.420 30.452 36.787 -99.200 -91.000 TYR 153 0.840 -5.897 20.429 45.055 -99.200 -91.000 TYR 155 0.840 -10.248 23.930 37.584 -99.200 -91.000 PHE 171 1.000 19.312 20.696 55.536 -99.200 -91.000 TYR 179 0.840 14.444 27.630 57.405 -99.200 -91.000 PHE 190 1.000 11.157 8.131 41.833 -99.200 -91.000 HIS 201 0.900 5.277 -3.325 33.725 -99.200 -91.000 PHE 208 1.000 1.599 1.188 20.869 -99.200 -91.000 PHE 213 1.000 13.522 9.891 20.826 -99.200 -91.000 TYR 224 0.840 14.188 2.496 17.731 -99.200 -91.000 PHE 229 1.000 13.052 14.567 14.905 -99.200 -91.000 TYR 232 0.840 5.893 7.013 16.441 -99.200 -91.000 TRP 235 1.040 9.776 21.312 16.632 -99.200 -91.000 TRP6 235 1.020 10.142 19.758 14.881 -99.200 -91.000