============================================================================= 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 ============================================================================= 3husJ1 GLY 1 HA2 0.00 -0.08 0.12 -0.51 4.01 3.54 3husJ1 GLY 1 HA3 0.00 -0.01 0.20 -0.51 4.01 3.68 3husJ1 PRO 2 HA 0.00 0.04 0.59 -0.51 4.44 4.55 3husJ1 PRO 2 HB2 0.00 0.01 -0.04 -0.04 2.28 2.21 3husJ1 PRO 2 HB3 0.00 -0.00 0.07 -0.04 2.02 2.05 3husJ1 PRO 2 HG2 0.00 0.03 0.11 -0.04 2.03 2.13 3husJ1 PRO 2 HG3 0.00 0.01 0.07 -0.04 2.03 2.06 3husJ1 PRO 2 HD2 0.00 0.11 0.18 -0.04 3.68 3.93 3husJ1 PRO 2 HD3 0.00 0.08 0.12 -0.04 3.65 3.81 3husJ1 ARG 3 H 0.00 0.12 0.06 -0.55 8.46 8.09 3husJ1 ARG 3 HA 0.00 0.22 0.80 -0.75 4.34 4.60 3husJ1 ARG 3 HB2 0.00 -0.04 0.15 -0.04 1.90 1.97 3husJ1 ARG 3 HB3 0.00 -0.02 0.08 -0.04 1.80 1.82 3husJ1 ARG 3 HG2 0.00 0.01 -0.05 -0.04 1.67 1.59 3husJ1 ARG 3 HG3 0.00 0.12 -0.50 -0.04 1.67 1.25 3husJ1 ARG 3 HD2 0.00 -0.03 -0.02 -0.04 3.22 3.13 3husJ1 ARG 3 HD3 0.00 -0.05 -0.02 -0.04 3.22 3.11 3husJ1 PRO 4 HA 0.00 0.13 0.32 -0.51 4.44 4.38 3husJ1 PRO 4 HB2 0.00 0.03 0.05 -0.04 2.28 2.32 3husJ1 PRO 4 HB3 0.00 0.02 0.03 -0.04 2.02 2.03 3husJ1 PRO 4 HG2 0.00 0.05 -0.01 -0.04 2.03 2.03 3husJ1 PRO 4 HG3 0.00 0.01 -0.07 -0.04 2.03 1.93 3husJ1 PRO 4 HD2 0.00 0.12 0.05 -0.04 3.68 3.80 3husJ1 PRO 4 HD3 0.00 0.26 -0.35 -0.04 3.65 3.52