============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 1 0.840 -2.627 3.280 -0.636 -99.200 -91.000 PHE 4 1.000 2.002 -0.568 1.782 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plxA41 TYR 1 HA -0.18 -0.13 0.20 -0.75 4.56 3.70 1plxA41 TYR 1 HB2 0.02 0.03 0.06 -0.04 3.06 3.13 1plxA41 TYR 1 HB3 -0.00 0.05 -0.05 -0.04 2.98 2.94 1plxA41 TYR 1 HD2 -0.09 0.06 -0.00 -0.04 7.15 7.08 1plxA41 TYR 1 HE2 -0.10 0.06 -0.01 -0.04 6.85 6.76 1plxA41 GLY 2 H -1.39 0.03 0.12 -0.55 8.43 6.65 1plxA41 GLY 2 HA2 -0.08 0.06 0.32 -0.51 4.01 3.80 1plxA41 GLY 2 HA3 -0.05 0.21 0.66 -0.51 4.01 4.32 1plxA41 GLY 3 H -1.11 -0.10 0.15 -0.55 8.43 6.83 1plxA41 GLY 3 HA2 -0.51 0.05 0.28 -0.51 4.01 3.32 1plxA41 GLY 3 HA3 -0.27 0.28 0.94 -0.51 4.01 4.46 1plxA41 PHE 4 H -1.14 -0.13 0.09 -0.55 8.34 6.60 1plxA41 PHE 4 HA -0.07 0.21 0.63 -0.75 4.62 4.64 1plxA41 PHE 4 HB2 -0.04 0.03 -0.04 -0.04 3.15 3.06 1plxA41 PHE 4 HB3 -0.06 0.05 -0.01 -0.04 3.06 3.00 1plxA41 PHE 4 HD2 -0.06 0.07 -0.16 -0.04 7.28 7.09 1plxA41 PHE 4 HE2 -0.01 0.18 -0.06 -0.04 7.38 7.44 1plxA41 PHE 4 HZ 0.04 0.12 0.02 -0.04 7.32 7.46 1plxA41 MET 5 H -0.59 -0.10 -0.03 -0.55 8.47 7.20 1plxA41 MET 5 HA 0.14 0.16 0.25 -0.75 4.52 4.32 1plxA41 MET 5 HB2 0.03 0.06 0.05 -0.04 2.15 2.25 1plxA41 MET 5 HB3 0.16 0.03 0.05 -0.04 2.03 2.22 1plxA41 MET 5 HG2 -0.55 -0.11 0.07 -0.04 2.63 2.00 1plxA41 MET 5 HG3 -0.24 0.02 -0.01 -0.04 2.56 2.30 1plxA41 MET 5 HE3 0.11 -0.00 0.03 -0.04 2.10 2.19