============================================================================= 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 ============================================================================= 1b46B1 LYS 1 HA 0.00 -0.04 0.21 -0.75 4.32 3.74 1b46B1 LYS 1 HB2 0.00 0.07 -0.04 -0.04 1.87 1.86 1b46B1 LYS 1 HB3 0.00 -0.05 0.04 -0.04 1.79 1.74 1b46B1 LYS 1 HG2 0.00 -0.04 0.02 -0.04 1.46 1.40 1b46B1 LYS 1 HG3 0.00 0.01 -0.12 -0.04 1.46 1.31 1b46B1 LYS 1 HD2 0.00 -0.02 -0.03 -0.04 1.69 1.60 1b46B1 LYS 1 HD3 0.00 0.03 -0.03 -0.04 1.68 1.63 1b46B1 LYS 1 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 1b46B1 LYS 1 HE3 0.00 0.00 0.00 -0.04 2.99 2.95 1b46B1 PRO 2 HA 0.00 -0.00 0.54 -0.51 4.44 4.47 1b46B1 PRO 2 HB2 0.00 0.02 0.01 -0.04 2.28 2.27 1b46B1 PRO 2 HB3 0.00 -0.02 0.07 -0.04 2.02 2.03 1b46B1 PRO 2 HG2 0.00 0.02 0.07 -0.04 2.03 2.07 1b46B1 PRO 2 HG3 0.00 0.04 0.05 -0.04 2.03 2.08 1b46B1 PRO 2 HD2 0.00 0.09 0.16 -0.04 3.68 3.89 1b46B1 PRO 2 HD3 0.00 0.12 0.16 -0.04 3.65 3.89 1b46B1 LYS 3 H 0.00 0.07 0.09 -0.55 8.42 8.03 1b46B1 LYS 3 HA 0.00 0.26 0.76 -0.75 4.32 4.59 1b46B1 LYS 3 HB2 0.00 0.12 -0.10 -0.04 1.87 1.85 1b46B1 LYS 3 HB3 0.00 -0.03 0.07 -0.04 1.79 1.79 1b46B1 LYS 3 HG2 0.00 -0.03 0.05 -0.04 1.46 1.43 1b46B1 LYS 3 HG3 0.00 0.04 0.03 -0.04 1.46 1.48 1b46B1 LYS 3 HD2 0.00 0.02 -0.01 -0.04 1.69 1.67 1b46B1 LYS 3 HD3 0.00 -0.02 0.01 -0.04 1.68 1.64 1b46B1 LYS 3 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 1b46B1 LYS 3 HE3 0.00 -0.02 0.01 -0.04 2.99 2.95