============================================================================= 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 ============================================================================= 2zghB1 SER 2 HA 0.00 -0.02 0.19 -0.75 4.49 3.91 2zghB1 SER 2 HB2 0.00 0.00 0.05 -0.04 3.95 3.96 2zghB1 SER 2 HB3 0.00 -0.06 0.08 -0.04 3.93 3.91 2zghB1 GLY 3 H 0.00 0.13 -0.03 -0.55 8.43 7.98 2zghB1 GLY 3 HA2 0.00 0.21 0.86 -0.51 4.01 4.57 2zghB1 GLY 3 HA3 0.00 -0.01 0.18 -0.51 4.01 3.66 2zghB1 LYS 4 H 0.00 0.17 0.04 -0.55 8.42 8.08 2zghB1 LYS 4 HA 0.00 0.07 0.75 -0.75 4.32 4.39 2zghB1 LYS 4 HB2 0.00 0.01 0.12 -0.04 1.87 1.96 2zghB1 LYS 4 HB3 0.00 -0.00 -0.08 -0.04 1.79 1.67 2zghB1 LYS 4 HG2 0.00 0.01 0.02 -0.04 1.46 1.45 2zghB1 LYS 4 HG3 0.00 -0.01 -0.02 -0.04 1.46 1.39 2zghB1 LYS 4 HD2 0.00 0.01 -0.00 -0.04 1.69 1.65 2zghB1 LYS 4 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 2zghB1 LYS 4 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 2zghB1 LYS 4 HE3 0.00 0.02 -0.03 -0.04 2.99 2.94 2zghB1 VAL 5 H 0.00 0.21 0.06 -0.55 8.24 7.96 2zghB1 VAL 5 HA 0.00 0.22 0.89 -0.75 4.13 4.48 2zghB1 VAL 5 HB 0.00 -0.04 0.07 -0.04 2.12 2.11 2zghB1 VAL 5 HG13 0.00 0.04 -0.08 -0.04 0.97 0.89 2zghB1 VAL 5 HG23 0.00 0.03 -0.18 -0.04 0.95 0.76 2zghB1 PRO 6 HA 0.00 -0.01 0.39 -0.51 4.44 4.31 2zghB1 PRO 6 HB2 0.00 0.01 0.05 -0.04 2.28 2.30 2zghB1 PRO 6 HB3 0.00 0.01 0.07 -0.04 2.02 2.06 2zghB1 PRO 6 HG2 0.00 0.04 0.06 -0.04 2.03 2.10 2zghB1 PRO 6 HG3 0.00 0.04 0.03 -0.04 2.03 2.05 2zghB1 PRO 6 HD2 0.00 0.10 0.18 -0.04 3.68 3.92 2zghB1 PRO 6 HD3 0.00 0.29 0.10 -0.04 3.65 3.99 2zghB1 LEU 7 H 0.00 0.11 0.11 -0.55 8.37 8.04 2zghB1 LEU 7 HA 0.00 0.20 0.57 -0.75 4.35 4.37 2zghB1 LEU 7 HB2 0.00 -0.03 0.12 -0.04 1.64 1.69 2zghB1 LEU 7 HB3 0.00 0.01 0.08 -0.04 1.64 1.69 2zghB1 LEU 7 HG 0.00 0.07 0.04 -0.04 1.64 1.71 2zghB1 LEU 7 HD13 0.00 -0.01 0.03 -0.04 0.93 0.92 2zghB1 LEU 7 HD23 0.00 0.01 0.03 -0.04 0.89 0.88