============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 0 rings ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hodS1 GLY 1 HA2 0.00 -0.01 0.04 -0.51 4.01 3.53 2hodS1 GLY 1 HA3 0.00 -0.02 0.03 -0.51 4.01 3.51 2hodS1 ARG 3 HA 0.00 -0.04 0.15 -0.75 4.34 3.70 2hodS1 ARG 3 HB2 0.00 -0.05 0.00 -0.04 1.90 1.81 2hodS1 ARG 3 HB3 0.00 -0.03 0.04 -0.04 1.80 1.77 2hodS1 ARG 3 HG2 0.00 0.00 0.18 -0.04 1.67 1.81 2hodS1 ARG 3 HG3 0.00 0.01 0.27 -0.04 1.67 1.90 2hodS1 ARG 3 HD2 0.00 -0.04 0.03 -0.04 3.22 3.18 2hodS1 ARG 3 HD3 0.00 -0.03 0.03 -0.04 3.22 3.18 2hodS1 PRO 4 HA 0.00 0.07 0.20 -0.51 4.44 4.20 2hodS1 PRO 4 HB2 0.00 0.01 0.05 -0.04 2.28 2.30 2hodS1 PRO 4 HB3 0.00 0.01 0.07 -0.04 2.02 2.06 2hodS1 PRO 4 HG2 0.00 0.01 0.05 -0.04 2.03 2.05 2hodS1 PRO 4 HG3 0.00 0.03 0.05 -0.04 2.03 2.07 2hodS1 PRO 4 HD2 0.00 0.09 0.10 -0.04 3.68 3.82 2hodS1 PRO 4 HD3 0.00 0.12 0.11 -0.04 3.65 3.84