============================================================================= 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 ============================================================================= 3husH1 GLY 1 HA2 0.00 -0.07 0.12 -0.51 4.01 3.55 3husH1 GLY 1 HA3 0.00 -0.02 0.18 -0.51 4.01 3.67 3husH1 PRO 2 HA 0.00 0.02 0.50 -0.51 4.44 4.45 3husH1 PRO 2 HB2 0.00 0.01 -0.07 -0.04 2.28 2.18 3husH1 PRO 2 HB3 0.00 0.00 0.07 -0.04 2.02 2.05 3husH1 PRO 2 HG2 0.00 0.02 0.09 -0.04 2.03 2.11 3husH1 PRO 2 HG3 0.00 0.01 0.06 -0.04 2.03 2.06 3husH1 PRO 2 HD2 0.00 0.10 0.18 -0.04 3.68 3.92 3husH1 PRO 2 HD3 0.00 0.09 0.12 -0.04 3.65 3.82 3husH1 ARG 3 H 0.00 0.14 0.10 -0.55 8.46 8.15 3husH1 ARG 3 HA 0.00 0.21 0.87 -0.75 4.34 4.67 3husH1 ARG 3 HB2 0.00 -0.03 0.21 -0.04 1.90 2.04 3husH1 ARG 3 HB3 0.00 -0.03 0.06 -0.04 1.80 1.79 3husH1 ARG 3 HG2 0.00 0.18 -0.18 -0.04 1.67 1.62 3husH1 ARG 3 HG3 0.00 -0.04 0.01 -0.04 1.67 1.59 3husH1 ARG 3 HD2 0.00 -0.08 -0.02 -0.04 3.22 3.08 3husH1 ARG 3 HD3 0.00 0.10 -0.12 -0.04 3.22 3.16 3husH1 PRO 4 HA 0.00 0.13 0.30 -0.51 4.44 4.36 3husH1 PRO 4 HB2 0.00 0.02 0.05 -0.04 2.28 2.31 3husH1 PRO 4 HB3 0.00 0.02 0.02 -0.04 2.02 2.02 3husH1 PRO 4 HG2 0.00 0.04 0.00 -0.04 2.03 2.03 3husH1 PRO 4 HG3 0.00 0.02 -0.09 -0.04 2.03 1.91 3husH1 PRO 4 HD2 0.00 0.09 0.09 -0.04 3.68 3.82 3husH1 PRO 4 HD3 0.00 0.44 -0.14 -0.04 3.65 3.90