============================================================================= 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 ============================================================================= 3ghgN1 GLY 1 HA2 0.00 -0.09 0.21 -0.51 4.01 3.63 3ghgN1 GLY 1 HA3 0.00 -0.08 0.17 -0.51 4.01 3.59 3ghgN1 PRO 2 HA 0.00 0.10 0.66 -0.51 4.44 4.69 3ghgN1 PRO 2 HB2 0.00 -0.02 0.03 -0.04 2.28 2.25 3ghgN1 PRO 2 HB3 0.00 -0.01 0.07 -0.04 2.02 2.04 3ghgN1 PRO 2 HG2 0.00 0.02 -0.08 -0.04 2.03 1.92 3ghgN1 PRO 2 HG3 0.00 -0.01 0.02 -0.04 2.03 2.00 3ghgN1 PRO 2 HD2 0.00 0.18 0.15 -0.04 3.68 3.97 3ghgN1 PRO 2 HD3 0.00 0.04 0.13 -0.04 3.65 3.77 3ghgN1 ARG 3 H 0.00 0.17 0.13 -0.55 8.46 8.21 3ghgN1 ARG 3 HA 0.00 0.21 0.65 -0.75 4.34 4.45 3ghgN1 ARG 3 HB2 0.00 -0.07 -0.01 -0.04 1.90 1.79 3ghgN1 ARG 3 HB3 0.00 0.02 -0.06 -0.04 1.80 1.72 3ghgN1 ARG 3 HG2 0.00 -0.06 -0.03 -0.04 1.67 1.54 3ghgN1 ARG 3 HG3 0.00 0.09 0.10 -0.04 1.67 1.82 3ghgN1 ARG 3 HD2 0.00 -0.15 -0.62 -0.04 3.22 2.40 3ghgN1 ARG 3 HD3 0.00 -0.08 -0.12 -0.04 3.22 2.97 3ghgN1 PRO 4 HA 0.00 0.13 0.46 -0.51 4.44 4.52 3ghgN1 PRO 4 HB2 0.00 0.02 0.06 -0.04 2.28 2.33 3ghgN1 PRO 4 HB3 0.00 0.03 0.07 -0.04 2.02 2.08 3ghgN1 PRO 4 HG2 0.00 0.04 0.04 -0.04 2.03 2.07 3ghgN1 PRO 4 HG3 0.00 0.04 0.00 -0.04 2.03 2.03 3ghgN1 PRO 4 HD2 0.00 0.14 0.14 -0.04 3.68 3.92 3ghgN1 PRO 4 HD3 0.00 0.15 -0.06 -0.04 3.65 3.70