============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. PHE 20 1.000 10.143 55.043 35.396 -99.200 -91.000 PHE 26 1.000 18.960 52.618 30.185 -99.200 -91.000 PHE 27 1.000 13.725 51.722 37.342 -99.200 -91.000 PHE 28 1.000 14.630 48.878 29.955 -99.200 -91.000 TYR 31 0.840 7.961 38.735 32.415 -99.200 -91.000 PHE 36 1.000 3.998 38.637 28.246 -99.200 -91.000 PHE 46 1.000 7.873 34.697 29.037 -99.200 -91.000 HIS 51 0.900 23.760 38.321 26.803 -99.200 -91.000 HIS 63 0.900 16.675 28.756 14.901 -99.200 -91.000 PHE 64 1.000 9.062 24.839 13.343 -99.200 -91.000 PHE 83 1.000 13.111 43.065 9.544 -99.200 -91.000 PHE 96 1.000 0.823 27.789 7.206 -99.200 -91.000 TRP 99 1.040 6.657 38.347 6.056 -99.200 -91.000 TRP6 99 1.020 7.741 40.425 6.340 -99.200 -91.000 TRP 113 1.040 3.287 37.454 23.243 -99.200 -91.000 TRP6 113 1.020 4.221 35.573 24.356 -99.200 -91.000 PHE 118 1.000 2.630 33.616 15.490 -99.200 -91.000 HIS 120 0.900 13.074 35.010 17.183 -99.200 -91.000 PHE 122 1.000 18.684 37.498 16.255 -99.200 -91.000 TYR 128 0.840 31.120 42.645 16.768 -99.200 -91.000 PHE 131 1.000 16.962 38.588 19.764 -99.200 -91.000 TYR 133 0.840 17.437 34.632 21.925 -99.200 -91.000 TYR 138 0.840 12.882 24.242 31.198 -99.200 -91.000 TYR 139 0.840 17.617 23.496 21.618 -99.200 -91.000 TRP 149 1.040 18.372 32.741 4.353 -99.200 -91.000 TRP6 149 1.020 18.532 34.673 2.972 -99.200 -91.000 TRP 158 1.040 15.085 37.918 5.363 -99.200 -91.000 TRP6 158 1.020 15.154 37.724 7.708 -99.200 -91.000 PHE 160 1.000 19.450 40.241 4.839 -99.200 -91.000