============================================================================= 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 ============================================================================= 2orzB1 LYS 2 HA 0.00 -0.08 0.19 -0.75 4.32 3.67 2orzB1 LYS 2 HB2 0.00 0.00 0.06 -0.04 1.87 1.89 2orzB1 LYS 2 HB3 0.00 -0.06 0.04 -0.04 1.79 1.74 2orzB1 LYS 2 HG2 0.00 -0.04 0.05 -0.04 1.46 1.43 2orzB1 LYS 2 HG3 0.00 0.06 0.09 -0.04 1.46 1.57 2orzB1 LYS 2 HD2 0.00 -0.01 0.03 -0.04 1.69 1.68 2orzB1 LYS 2 HD3 0.00 -0.03 0.02 -0.04 1.68 1.63 2orzB1 LYS 2 HE2 0.00 0.03 0.03 -0.04 2.99 3.01 2orzB1 LYS 2 HE3 0.00 -0.02 0.02 -0.04 2.99 2.94 2orzB1 PRO 3 HA 0.00 0.12 0.85 -0.51 4.44 4.90 2orzB1 PRO 3 HB2 0.00 0.05 -0.05 -0.04 2.28 2.24 2orzB1 PRO 3 HB3 0.00 -0.01 0.10 -0.04 2.02 2.07 2orzB1 PRO 3 HG2 0.00 0.01 0.05 -0.04 2.03 2.05 2orzB1 PRO 3 HG3 0.00 0.01 0.03 -0.04 2.03 2.03 2orzB1 PRO 3 HD2 0.00 0.09 0.18 -0.04 3.68 3.91 2orzB1 PRO 3 HD3 0.00 0.06 0.15 -0.04 3.65 3.81 2orzB1 ARG 4 H 0.00 0.10 0.04 -0.55 8.46 8.05 2orzB1 ARG 4 HA 0.00 0.22 0.33 -0.75 4.34 4.14 2orzB1 ARG 4 HB2 0.00 0.04 0.02 -0.04 1.90 1.92 2orzB1 ARG 4 HB3 0.00 -0.02 0.08 -0.04 1.80 1.82 2orzB1 ARG 4 HG2 0.00 -0.02 0.02 -0.04 1.67 1.63 2orzB1 ARG 4 HG3 0.00 0.01 0.04 -0.04 1.67 1.67 2orzB1 ARG 4 HD2 0.00 0.06 -0.04 -0.04 3.22 3.20 2orzB1 ARG 4 HD3 0.00 0.00 -0.03 -0.04 3.22 3.16