============================================================================= 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 ============================================================================= 2w16C1 ARG 4 HA 0.00 -0.02 0.02 -0.75 4.34 3.58 2w16C1 ARG 4 HB2 0.00 0.03 -0.01 -0.04 1.90 1.88 2w16C1 ARG 4 HB3 0.00 -0.01 0.01 -0.04 1.80 1.76 2w16C1 ARG 4 HG2 0.00 0.00 -0.00 -0.04 1.67 1.63 2w16C1 ARG 4 HG3 0.00 -0.00 -0.01 -0.04 1.67 1.62 2w16C1 ARG 4 HD2 0.00 -0.01 -0.00 -0.04 3.22 3.17 2w16C1 ARG 4 HD3 0.00 -0.00 0.00 -0.04 3.22 3.18 2w16C1 LYS 7 HA 0.00 -0.01 0.09 -0.75 4.32 3.64 2w16C1 LYS 7 HB2 0.00 0.00 0.04 -0.04 1.87 1.87 2w16C1 LYS 7 HB3 0.00 0.01 0.05 -0.04 1.79 1.81 2w16C1 LYS 7 HG2 0.00 0.01 -0.00 -0.04 1.46 1.43 2w16C1 LYS 7 HG3 0.00 -0.04 -0.05 -0.04 1.46 1.33 2w16C1 LYS 7 HD2 0.00 0.02 0.04 -0.04 1.69 1.71 2w16C1 LYS 7 HD3 0.00 0.03 0.01 -0.04 1.68 1.68 2w16C1 LYS 7 HE2 0.00 0.18 0.01 -0.04 2.99 3.14 2w16C1 LYS 7 HE3 0.00 0.07 -0.01 -0.04 2.99 3.01 2w16C1 THR 9 HA 0.00 -0.08 0.17 -0.75 4.39 3.72 2w16C1 THR 9 HB 0.00 -0.03 0.13 -0.04 4.32 4.37 2w16C1 THR 9 HG23 0.00 -0.00 0.02 -0.04 1.22 1.20 2w16C1 THR 10 H 0.00 0.09 -0.34 -0.55 8.28 7.48 2w16C1 THR 10 HA 0.00 0.05 0.45 -0.75 4.39 4.13 2w16C1 THR 10 HB 0.00 -0.03 0.06 -0.04 4.32 4.31 2w16C1 THR 10 HG23 0.00 0.15 -0.18 -0.04 1.22 1.14