============================================================================= 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 ============================================================================= 1l6oE1 SER 1 HA 0.00 -0.07 0.22 -0.75 4.49 3.88 1l6oE1 SER 1 HB2 0.00 -0.02 0.03 -0.04 3.95 3.92 1l6oE1 SER 1 HB3 0.00 -0.02 0.02 -0.04 3.93 3.89 1l6oE1 LEU 2 H 0.00 0.13 0.13 -0.55 8.37 8.09 1l6oE1 LEU 2 HA 0.00 0.20 0.88 -0.75 4.35 4.67 1l6oE1 LEU 2 HB2 0.00 -0.04 0.05 -0.04 1.64 1.61 1l6oE1 LEU 2 HB3 0.00 0.00 -0.05 -0.04 1.64 1.56 1l6oE1 LEU 2 HG 0.00 -0.03 -0.09 -0.04 1.64 1.48 1l6oE1 LEU 2 HD13 0.00 -0.01 -0.03 -0.04 0.93 0.85 1l6oE1 LEU 2 HD23 0.00 0.07 -0.17 -0.04 0.89 0.75 1l6oE1 LYS 3 H 0.00 0.25 0.19 -0.55 8.42 8.31 1l6oE1 LYS 3 HA 0.00 0.22 1.06 -0.75 4.32 4.85 1l6oE1 LYS 3 HB2 0.00 -0.02 -0.01 -0.04 1.87 1.81 1l6oE1 LYS 3 HB3 0.00 0.08 0.06 -0.04 1.79 1.89 1l6oE1 LYS 3 HG2 0.00 -0.02 -0.05 -0.04 1.46 1.35 1l6oE1 LYS 3 HG3 0.00 0.17 -0.40 -0.04 1.46 1.19 1l6oE1 LYS 3 HD2 0.00 -0.01 -0.09 -0.04 1.69 1.54 1l6oE1 LYS 3 HD3 0.00 0.03 -0.23 -0.04 1.68 1.44 1l6oE1 LYS 3 HE2 0.00 -0.09 -0.04 -0.04 2.99 2.82 1l6oE1 LYS 3 HE3 0.00 -0.01 -0.06 -0.04 2.99 2.88 1l6oE1 LEU 4 H 0.00 0.16 0.16 -0.55 8.37 8.15 1l6oE1 LEU 4 HA 0.00 0.03 0.71 -0.75 4.35 4.34 1l6oE1 LEU 4 HB2 0.00 0.01 0.06 -0.04 1.64 1.67 1l6oE1 LEU 4 HB3 0.00 0.02 0.08 -0.04 1.64 1.70 1l6oE1 LEU 4 HG 0.00 0.03 -0.52 -0.04 1.64 1.11 1l6oE1 LEU 4 HD13 0.00 0.01 0.01 -0.04 0.93 0.91 1l6oE1 LEU 4 HD23 0.00 0.00 -0.10 -0.04 0.89 0.75 1l6oE1 MET 5 H 0.00 0.06 0.23 -0.55 8.47 8.21 1l6oE1 MET 5 HA 0.00 0.15 0.59 -0.75 4.52 4.51 1l6oE1 MET 5 HB2 0.00 0.00 0.14 -0.04 2.15 2.25 1l6oE1 MET 5 HB3 0.00 0.01 -0.05 -0.04 2.03 1.94 1l6oE1 MET 5 HG2 0.00 -0.02 -0.03 -0.04 2.63 2.54 1l6oE1 MET 5 HG3 0.00 0.02 -0.02 -0.04 2.56 2.51 1l6oE1 MET 5 HE3 0.00 0.01 -0.11 -0.04 2.10 1.96 1l6oE1 THR 6 H 0.00 0.22 0.23 -0.55 8.28 8.18 1l6oE1 THR 6 HA 0.00 0.07 0.14 -0.75 4.39 3.85 1l6oE1 THR 6 HB 0.00 0.01 0.10 -0.04 4.32 4.39 1l6oE1 THR 6 HG23 0.00 -0.01 -0.08 -0.04 1.22 1.09 1l6oE1 THR 7 H 0.00 0.35 0.21 -0.55 8.28 8.29 1l6oE1 THR 7 HA 0.00 0.06 0.85 -0.75 4.39 4.54 1l6oE1 THR 7 HB 0.00 0.03 0.10 -0.04 4.32 4.41 1l6oE1 THR 7 HG23 0.00 0.00 -0.02 -0.04 1.22 1.17 1l6oE1 VAL 8 H 0.00 0.12 0.04 -0.55 8.24 7.85 1l6oE1 VAL 8 HA 0.00 0.18 0.50 -0.75 4.13 4.05 1l6oE1 VAL 8 HB 0.00 0.04 0.02 -0.04 2.12 2.14 1l6oE1 VAL 8 HG13 0.00 0.01 -0.57 -0.04 0.97 0.37 1l6oE1 VAL 8 HG23 0.00 0.01 -0.01 -0.04 0.95 0.91