============================================================================= 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 ============================================================================= 1qkbB1 LYS 1 HA 0.00 -0.09 0.19 -0.75 4.32 3.67 1qkbB1 LYS 1 HB2 0.00 0.03 -0.00 -0.04 1.87 1.86 1qkbB1 LYS 1 HB3 0.00 -0.02 0.04 -0.04 1.79 1.77 1qkbB1 LYS 1 HG2 0.00 -0.03 0.00 -0.04 1.46 1.40 1qkbB1 LYS 1 HG3 0.00 0.01 -0.17 -0.04 1.46 1.26 1qkbB1 LYS 1 HD2 0.00 -0.01 -0.04 -0.04 1.69 1.60 1qkbB1 LYS 1 HD3 0.00 0.02 -0.03 -0.04 1.68 1.63 1qkbB1 LYS 1 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 1qkbB1 LYS 1 HE3 0.00 -0.01 0.00 -0.04 2.99 2.95 1qkbB1 VAL 2 H 0.00 0.06 0.09 -0.55 8.24 7.84 1qkbB1 VAL 2 HA 0.00 0.07 0.59 -0.75 4.13 4.04 1qkbB1 VAL 2 HB 0.00 0.00 0.00 -0.04 2.12 2.08 1qkbB1 VAL 2 HG13 0.00 0.01 0.01 -0.04 0.97 0.95 1qkbB1 VAL 2 HG23 0.00 0.00 0.03 -0.04 0.95 0.94 1qkbB1 LYS 3 H 0.00 0.11 0.09 -0.55 8.42 8.06 1qkbB1 LYS 3 HA 0.00 0.27 0.77 -0.75 4.32 4.61 1qkbB1 LYS 3 HB2 0.00 0.10 -0.13 -0.04 1.87 1.80 1qkbB1 LYS 3 HB3 0.00 -0.01 0.06 -0.04 1.79 1.80 1qkbB1 LYS 3 HG2 0.00 -0.03 0.05 -0.04 1.46 1.44 1qkbB1 LYS 3 HG3 0.00 0.04 0.02 -0.04 1.46 1.48 1qkbB1 LYS 3 HD2 0.00 0.02 -0.02 -0.04 1.69 1.65 1qkbB1 LYS 3 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 1qkbB1 LYS 3 HE2 0.00 -0.01 0.00 -0.04 2.99 2.94 1qkbB1 LYS 3 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95