============================================================================= 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 ============================================================================= 3ghgR1 GLY 1 HA2 0.00 -0.08 0.13 -0.51 4.01 3.55 3ghgR1 GLY 1 HA3 0.00 -0.00 0.22 -0.51 4.01 3.72 3ghgR1 PRO 2 HA 0.00 0.11 0.79 -0.51 4.44 4.83 3ghgR1 PRO 2 HB2 0.00 0.08 -0.02 -0.04 2.28 2.30 3ghgR1 PRO 2 HB3 0.00 -0.01 0.07 -0.04 2.02 2.04 3ghgR1 PRO 2 HG2 0.00 0.02 -0.02 -0.04 2.03 1.98 3ghgR1 PRO 2 HG3 0.00 -0.00 0.03 -0.04 2.03 2.02 3ghgR1 PRO 2 HD2 0.00 0.09 0.20 -0.04 3.68 3.94 3ghgR1 PRO 2 HD3 0.00 0.07 0.12 -0.04 3.65 3.80 3ghgR1 ARG 3 H 0.00 0.15 0.16 -0.55 8.46 8.22 3ghgR1 ARG 3 HA 0.00 0.23 0.85 -0.75 4.34 4.67 3ghgR1 ARG 3 HB2 0.00 0.01 -0.02 -0.04 1.90 1.85 3ghgR1 ARG 3 HB3 0.00 -0.00 -0.02 -0.04 1.80 1.73 3ghgR1 ARG 3 HG2 0.00 -0.05 0.00 -0.04 1.67 1.58 3ghgR1 ARG 3 HG3 0.00 0.02 0.09 -0.04 1.67 1.75 3ghgR1 ARG 3 HD2 0.00 -0.02 -0.06 -0.04 3.22 3.10 3ghgR1 ARG 3 HD3 0.00 -0.03 -0.03 -0.04 3.22 3.12 3ghgR1 PRO 4 HA 0.00 0.19 0.58 -0.51 4.44 4.71 3ghgR1 PRO 4 HB2 0.00 0.01 0.07 -0.04 2.28 2.32 3ghgR1 PRO 4 HB3 0.00 0.04 0.07 -0.04 2.02 2.08 3ghgR1 PRO 4 HG2 0.00 0.03 0.05 -0.04 2.03 2.07 3ghgR1 PRO 4 HG3 0.00 0.06 0.00 -0.04 2.03 2.05 3ghgR1 PRO 4 HD2 0.00 0.09 0.16 -0.04 3.68 3.88 3ghgR1 PRO 4 HD3 0.00 0.20 0.13 -0.04 3.65 3.95