============================================================================= 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. TYR 2 0.840 60.107 50.231 21.516 -99.200 -91.000 PHE 3 1.000 53.485 46.565 24.233 -99.200 -91.000 TYR 13 0.840 43.464 37.161 11.105 -99.200 -91.000 PHE 14 1.000 47.063 38.266 7.090 -99.200 -91.000 TYR 17 0.840 42.107 33.050 4.850 -99.200 -91.000 TYR 37 0.840 33.465 23.444 8.485 -99.200 -91.000 PHE 38 1.000 37.765 30.679 7.165 -99.200 -91.000 PHE 41 1.000 37.841 23.081 11.676 -99.200 -91.000 PHE 44 1.000 41.091 21.800 18.824 -99.200 -91.000 HIS 49 0.900 49.162 25.430 18.184 -99.200 -91.000 TYR 50 0.840 48.352 32.075 19.764 -99.200 -91.000 TYR 63 0.840 33.216 42.309 10.624 -99.200 -91.000 PHE 72 1.000 29.210 38.631 7.036 -99.200 -91.000 HIS 75 0.900 15.624 45.701 4.505 -99.200 -91.000 TYR 78 0.840 19.619 45.778 6.701 -99.200 -91.000 PHE 86 1.000 24.062 32.380 12.898 -99.200 -91.000 HIS 87 0.900 30.588 36.312 9.624 -99.200 -91.000 TRP 89 1.040 31.654 37.220 17.121 -99.200 -91.000 TRP6 89 1.020 29.389 37.392 16.457 -99.200 -91.000 TRP 95 1.040 42.831 40.783 22.073 -99.200 -91.000 TRP6 95 1.020 43.465 42.721 20.870 -99.200 -91.000 PHE 99 1.000 41.333 33.175 13.908 -99.200 -91.000 PHE 104 1.000 34.627 39.057 6.289 -99.200 -91.000 PHE 118 1.000 37.217 42.900 13.134 -99.200 -91.000 PHE 138 1.000 34.247 45.070 16.785 -99.200 -91.000 PHE 139 1.000 25.549 45.913 16.909 -99.200 -91.000 TYR 140 0.840 31.565 40.797 16.133 -99.200 -91.000 PHE 151 1.000 28.619 26.206 15.256 -99.200 -91.000 TRP 154 1.040 28.725 21.802 12.483 -99.200 -91.000 TRP6 154 1.020 30.754 23.009 12.253 -99.200 -91.000 HIS 155 0.900 25.996 15.695 18.550 -99.200 -91.000 TRP 170 1.040 49.433 22.323 7.607 -99.200 -91.000 TRP6 170 1.020 47.794 22.057 5.920 -99.200 -91.000 PHE 171 1.000 49.168 28.581 14.549 -99.200 -91.000 TRP 205 1.040 39.585 44.659 7.276 -99.200 -91.000 TRP6 205 1.020 39.512 46.299 5.570 -99.200 -91.000