============================================================================= 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 -2.676 3.386 -0.911 -99.200 -91.000 PHE 4 1.000 1.928 -0.603 1.760 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plxA42 TYR 1 HA -0.23 -0.14 0.20 -0.75 4.56 3.64 1plxA42 TYR 1 HB2 0.02 0.04 0.06 -0.04 3.06 3.13 1plxA42 TYR 1 HB3 0.01 0.06 -0.05 -0.04 2.98 2.96 1plxA42 TYR 1 HD2 -0.09 0.07 0.00 -0.04 7.15 7.09 1plxA42 TYR 1 HE2 -0.09 0.06 -0.01 -0.04 6.85 6.77 1plxA42 GLY 2 H -1.47 0.03 0.12 -0.55 8.43 6.57 1plxA42 GLY 2 HA2 -0.12 0.06 0.32 -0.51 4.01 3.76 1plxA42 GLY 2 HA3 -0.05 0.23 0.71 -0.51 4.01 4.40 1plxA42 GLY 3 H -1.11 -0.08 0.14 -0.55 8.43 6.83 1plxA42 GLY 3 HA2 -0.50 -0.01 0.28 -0.51 4.01 3.27 1plxA42 GLY 3 HA3 -0.28 0.30 0.91 -0.51 4.01 4.43 1plxA42 PHE 4 H -1.13 -0.12 0.06 -0.55 8.34 6.60 1plxA42 PHE 4 HA -0.06 0.23 0.63 -0.75 4.62 4.66 1plxA42 PHE 4 HB2 -0.04 0.05 -0.04 -0.04 3.15 3.07 1plxA42 PHE 4 HB3 -0.05 0.06 -0.02 -0.04 3.06 3.00 1plxA42 PHE 4 HD2 -0.05 0.08 -0.17 -0.04 7.28 7.10 1plxA42 PHE 4 HE2 -0.00 0.22 -0.07 -0.04 7.38 7.48 1plxA42 PHE 4 HZ 0.04 0.15 0.02 -0.04 7.32 7.49 1plxA42 MET 5 H -0.56 -0.11 -0.04 -0.55 8.47 7.21 1plxA42 MET 5 HA 0.11 0.24 0.49 -0.75 4.52 4.61 1plxA42 MET 5 HB2 0.06 0.05 0.05 -0.04 2.15 2.27 1plxA42 MET 5 HB3 0.27 0.04 0.00 -0.04 2.03 2.30 1plxA42 MET 5 HG2 -0.44 -0.07 0.07 -0.04 2.63 2.15 1plxA42 MET 5 HG3 -0.23 -0.01 0.04 -0.04 2.56 2.32 1plxA42 MET 5 HE3 0.15 0.00 0.03 -0.04 2.10 2.25