============================================================================= 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 ============================================================================= 1bdaD1 GLU 2 H 0.00 0.28 0.14 -0.55 8.60 8.47 1bdaD1 GLU 2 HA 0.00 -0.12 0.20 -0.75 4.29 3.62 1bdaD1 GLU 2 HB2 0.00 -0.01 0.03 -0.04 2.09 2.06 1bdaD1 GLU 2 HB3 0.00 0.09 0.03 -0.04 1.99 2.06 1bdaD1 GLU 2 HG2 0.00 -0.01 0.03 -0.04 2.34 2.33 1bdaD1 GLU 2 HG3 0.00 -0.03 0.06 -0.04 2.34 2.32 1bdaD1 GLY 3 H 0.00 0.07 0.08 -0.55 8.43 8.04 1bdaD1 GLY 3 HA2 0.00 0.10 0.56 -0.51 4.01 4.16 1bdaD1 GLY 3 HA3 0.00 0.01 0.32 -0.51 4.01 3.83 1bdaD1 ARG 4 H 0.00 0.08 0.06 -0.55 8.46 8.04 1bdaD1 ARG 4 HA 0.00 0.23 0.58 -0.75 4.34 4.40 1bdaD1 ARG 4 HB2 0.00 -0.01 0.02 -0.04 1.90 1.86 1bdaD1 ARG 4 HB3 0.00 0.01 0.04 -0.04 1.80 1.81 1bdaD1 ARG 4 HG2 0.00 0.08 -0.15 -0.04 1.67 1.55 1bdaD1 ARG 4 HG3 0.00 0.07 -0.53 -0.04 1.67 1.17 1bdaD1 ARG 4 HD2 0.00 -0.03 -0.05 -0.04 3.22 3.11 1bdaD1 ARG 4 HD3 0.00 -0.02 -0.03 -0.04 3.22 3.13