============================================================================= 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 ============================================================================= 1hhzC1 GLU 31 HA 0.00 -0.01 0.11 -0.75 4.29 3.64 1hhzC1 GLU 31 HB2 0.00 -0.01 0.08 -0.04 2.09 2.11 1hhzC1 GLU 31 HB3 0.00 -0.02 0.05 -0.04 1.99 1.98 1hhzC1 LYS 32 H 0.00 0.11 0.10 -0.55 8.42 8.08 1hhzC1 LYS 32 HA 0.00 0.16 0.67 -0.75 4.32 4.40 1hhzC1 LYS 32 HB2 0.00 -0.03 0.09 -0.04 1.87 1.90 1hhzC1 LYS 32 HB3 0.00 -0.02 0.09 -0.04 1.79 1.81 1hhzC1 LYS 32 HG2 0.00 0.03 0.01 -0.04 1.46 1.46 1hhzC1 LYS 32 HG3 0.00 -0.01 0.02 -0.04 1.46 1.43 1hhzC1 LYS 32 HD2 0.00 -0.01 0.03 -0.04 1.69 1.67 1hhzC1 LYS 32 HD3 0.00 0.06 -0.17 -0.04 1.68 1.53 1hhzC1 LYS 32 HE2 0.00 -0.03 -0.00 -0.04 2.99 2.91 1hhzC1 LYS 32 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 1hhzC1 ALA 33 H 0.00 0.29 0.25 -0.55 8.40 8.39 1hhzC1 ALA 33 HA 0.00 0.15 0.66 -0.75 4.34 4.39 1hhzC1 ALA 33 HB3 0.00 -0.01 -0.01 -0.04 1.41 1.35 1hhzC1 ALA 34 H 0.00 0.09 0.04 -0.55 8.40 7.99 1hhzC1 ALA 34 HA 0.00 0.20 0.60 -0.75 4.34 4.38 1hhzC1 ALA 34 HB3 0.00 0.05 -0.11 -0.04 1.41 1.31