============================================================================= 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 ============================================================================= 2h9nD1 ALA 1 HA 0.00 0.02 0.18 -0.75 4.34 3.79 2h9nD1 ALA 1 HB3 0.00 -0.01 0.01 -0.04 1.41 1.37 2h9nD1 ARG 2 H 0.00 0.13 0.10 -0.55 8.46 8.13 2h9nD1 ARG 2 HA 0.00 0.10 0.43 -0.75 4.34 4.11 2h9nD1 ARG 2 HB2 0.00 -0.02 0.11 -0.04 1.90 1.95 2h9nD1 ARG 2 HB3 0.00 -0.03 0.10 -0.04 1.80 1.82 2h9nD1 ARG 2 HG2 0.00 0.03 -0.14 -0.04 1.67 1.52 2h9nD1 ARG 2 HG3 0.00 0.01 0.05 -0.04 1.67 1.68 2h9nD1 ARG 2 HD2 0.00 -0.01 -0.03 -0.04 3.22 3.14 2h9nD1 ARG 2 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.15 2h9nD1 THR 3 H 0.00 0.08 -0.15 -0.55 8.28 7.66 2h9nD1 THR 3 HA 0.00 0.13 0.30 -0.75 4.39 4.07 2h9nD1 THR 3 HB 0.00 0.01 0.07 -0.04 4.32 4.36 2h9nD1 THR 3 HG23 0.00 -0.01 -0.00 -0.04 1.22 1.16