============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. PHE 6 1.000 48.828 64.627 46.236 -99.200 -91.000 PHE 9 1.000 44.306 61.611 55.151 -99.200 -91.000 HIS 12 0.900 39.700 66.582 66.918 -99.200 -91.000 HIS 20 0.900 45.423 58.833 78.865 -99.200 -91.000 PHE 22 1.000 42.481 59.105 72.486 -99.200 -91.000 TYR 33 0.840 39.850 58.268 41.241 -99.200 -91.000 PHE 51 1.000 45.065 54.398 74.031 -99.200 -91.000 TRP 53 1.040 49.223 54.801 66.300 -99.200 -91.000 TRP6 53 1.020 48.667 57.075 66.588 -99.200 -91.000 TYR 64 0.840 42.931 59.145 50.173 -99.200 -91.000 HIS 67 0.900 36.030 50.550 45.598 -99.200 -91.000 TYR 74 0.840 27.086 53.887 49.764 -99.200 -91.000 PHE 79 1.000 34.088 62.005 50.209 -99.200 -91.000 PHE 83 1.000 32.845 57.871 53.819 -99.200 -91.000 TRP 85 1.040 34.303 55.669 59.058 -99.200 -91.000 TRP6 85 1.020 35.428 54.670 60.897 -99.200 -91.000 PHE 91 1.000 40.881 45.085 69.736 -99.200 -91.000 PHE 110 1.000 38.836 62.851 49.996 -99.200 -91.000 TYR 112 0.840 39.274 61.351 56.309 -99.200 -91.000 PHE 121 1.000 41.010 47.625 74.530 -99.200 -91.000 TRP 135 1.040 45.916 46.836 63.310 -99.200 -91.000 TRP6 135 1.020 44.279 45.646 64.548 -99.200 -91.000 TYR 143 0.840 27.519 42.460 54.871 -99.200 -91.000 HIS 164 0.900 46.272 34.894 67.337 -99.200 -91.000 TYR 165 0.840 44.334 41.875 71.624 -99.200 -91.000 TYR 173 0.840 32.672 51.137 55.948 -99.200 -91.000 TYR 185 0.840 33.292 45.993 47.444 -99.200 -91.000 HIS 196 0.900 57.198 54.554 66.792 -99.200 -91.000 TYR 200 0.840 54.119 54.133 69.116 -99.200 -91.000 TYR 206 0.840 51.499 52.523 51.927 -99.200 -91.000 HIS 213 0.900 33.482 41.553 40.984 -99.200 -91.000