============================================================================= 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 ============================================================================= 2do2P1 ALA 1 HA 0.00 0.01 0.17 -0.75 4.34 3.77 2do2P1 ALA 1 HB3 0.00 -0.02 0.04 -0.04 1.41 1.39 2do2P1 LEU 2 H 0.00 0.16 0.07 -0.55 8.37 8.06 2do2P1 LEU 2 HA 0.00 0.03 0.34 -0.75 4.35 3.97 2do2P1 LEU 2 HB2 0.00 0.01 0.10 -0.04 1.64 1.71 2do2P1 LEU 2 HB3 0.00 0.03 -0.04 -0.04 1.64 1.59 2do2P1 LEU 2 HG 0.00 0.00 0.04 -0.04 1.64 1.64 2do2P1 LEU 2 HD13 0.00 0.00 0.06 -0.04 0.93 0.95 2do2P1 LEU 2 HD23 0.00 0.00 0.08 -0.04 0.89 0.93 2do2P1 ALA 3 H 0.00 0.13 -0.25 -0.55 8.40 7.73 2do2P1 ALA 3 HA 0.00 0.09 0.59 -0.75 4.34 4.27 2do2P1 ALA 3 HB3 0.00 -0.02 0.11 -0.04 1.41 1.46 2do2P1 SER 4 H 0.00 0.22 -0.42 -0.55 8.46 7.71 2do2P1 SER 4 HA 0.00 0.20 0.84 -0.75 4.49 4.77 2do2P1 SER 4 HB2 0.00 -0.36 0.18 -0.04 3.95 3.73 2do2P1 SER 4 HB3 0.00 0.06 -0.09 -0.04 3.93 3.86 2do2P1 LYS 5 H 0.00 0.12 0.04 -0.55 8.42 8.02 2do2P1 LYS 5 HA 0.00 0.08 0.14 -0.75 4.32 3.78 2do2P1 LYS 5 HB2 0.00 0.01 0.10 -0.04 1.87 1.93 2do2P1 LYS 5 HB3 0.00 0.01 0.05 -0.04 1.79 1.81 2do2P1 LYS 5 HG2 0.00 -0.00 0.02 -0.04 1.46 1.44 2do2P1 LYS 5 HG3 0.00 0.03 0.05 -0.04 1.46 1.49 2do2P1 LYS 5 HD2 0.00 -0.00 0.03 -0.04 1.69 1.67 2do2P1 LYS 5 HD3 0.00 -0.00 0.02 -0.04 1.68 1.65 2do2P1 LYS 5 HE2 0.00 0.01 0.02 -0.04 2.99 2.97 2do2P1 LYS 5 HE3 0.00 0.00 0.01 -0.04 2.99 2.96