============================================================================= 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 ============================================================================= 3husG1 GLY 1 HA2 0.00 -0.08 0.13 -0.51 4.01 3.55 3husG1 GLY 1 HA3 0.00 -0.02 0.21 -0.51 4.01 3.69 3husG1 PRO 2 HA 0.00 0.08 0.58 -0.51 4.44 4.59 3husG1 PRO 2 HB2 0.00 0.03 -0.06 -0.04 2.28 2.22 3husG1 PRO 2 HB3 0.00 -0.00 0.07 -0.04 2.02 2.05 3husG1 PRO 2 HG2 0.00 0.02 -0.01 -0.04 2.03 2.00 3husG1 PRO 2 HG3 0.00 0.01 0.03 -0.04 2.03 2.03 3husG1 PRO 2 HD2 0.00 0.10 0.17 -0.04 3.68 3.91 3husG1 PRO 2 HD3 0.00 0.08 0.13 -0.04 3.65 3.82 3husG1 ARG 3 H 0.00 0.16 0.16 -0.55 8.46 8.22 3husG1 ARG 3 HA 0.00 0.25 0.92 -0.75 4.34 4.76 3husG1 ARG 3 HB2 0.00 -0.03 0.11 -0.04 1.90 1.94 3husG1 ARG 3 HB3 0.00 -0.04 -0.01 -0.04 1.80 1.71 3husG1 ARG 3 HG2 0.00 0.10 -0.28 -0.04 1.67 1.45 3husG1 ARG 3 HG3 0.00 -0.04 -0.03 -0.04 1.67 1.56 3husG1 ARG 3 HD2 0.00 -0.07 0.00 -0.04 3.22 3.11 3husG1 ARG 3 HD3 0.00 0.14 -0.03 -0.04 3.22 3.29 3husG1 PRO 4 HA 0.00 0.17 0.50 -0.51 4.44 4.60 3husG1 PRO 4 HB2 0.00 0.02 0.06 -0.04 2.28 2.32 3husG1 PRO 4 HB3 0.00 0.03 0.02 -0.04 2.02 2.03 3husG1 PRO 4 HG2 0.00 0.02 0.06 -0.04 2.03 2.07 3husG1 PRO 4 HG3 0.00 0.05 0.03 -0.04 2.03 2.07 3husG1 PRO 4 HD2 0.00 0.11 0.17 -0.04 3.68 3.92 3husG1 PRO 4 HD3 0.00 0.23 0.08 -0.04 3.65 3.92