============================================================================= 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 ============================================================================= 1hltM1 PRO 2 HA 0.00 -0.10 0.19 -0.51 4.44 4.02 1hltM1 PRO 2 HB2 0.00 -0.00 -0.05 -0.04 2.28 2.19 1hltM1 PRO 2 HB3 0.00 -0.02 0.04 -0.04 2.02 2.00 1hltM1 PRO 2 HG2 0.00 0.01 0.03 -0.04 2.03 2.03 1hltM1 PRO 2 HG3 0.00 -0.00 0.03 -0.04 2.03 2.01 1hltM1 PRO 2 HD2 0.00 0.01 0.06 -0.04 3.68 3.70 1hltM1 PRO 2 HD3 0.00 -0.01 0.03 -0.04 3.65 3.63 1hltM1 ARG 3 H 0.00 0.07 0.00 -0.55 8.46 7.97 1hltM1 ARG 3 HA 0.00 0.21 0.43 -0.75 4.34 4.22 1hltM1 ARG 3 HB2 0.00 0.02 -0.09 -0.04 1.90 1.79 1hltM1 ARG 3 HB3 0.00 -0.00 0.05 -0.04 1.80 1.81 1hltM1 ARG 3 HG2 0.00 -0.00 0.03 -0.04 1.67 1.66 1hltM1 ARG 3 HG3 0.00 0.03 0.00 -0.04 1.67 1.67 1hltM1 ARG 3 HD2 0.00 -0.01 0.01 -0.04 3.22 3.17 1hltM1 ARG 3 HD3 0.00 0.00 0.00 -0.04 3.22 3.18