============================================================================= 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 ============================================================================= 3keeE1 LYS 20 HA 0.00 -0.03 0.20 -0.75 4.32 3.73 3keeE1 LYS 20 HB2 0.00 -0.05 -0.01 -0.04 1.87 1.78 3keeE1 LYS 20 HB3 0.00 -0.01 0.02 -0.04 1.79 1.76 3keeE1 LYS 20 HG2 0.00 0.00 0.04 -0.04 1.46 1.47 3keeE1 LYS 20 HG3 0.00 -0.01 0.04 -0.04 1.46 1.44 3keeE1 LYS 20 HD2 0.00 -0.01 0.00 -0.04 1.69 1.64 3keeE1 LYS 20 HD3 0.00 -0.00 0.01 -0.04 1.68 1.65 3keeE1 LYS 20 HE2 0.00 0.00 0.01 -0.04 2.99 2.96 3keeE1 LYS 20 HE3 0.00 0.00 0.01 -0.04 2.99 2.96 3keeE1 GLY 21 H 0.00 0.08 0.07 -0.55 8.43 8.03 3keeE1 GLY 21 HA2 0.00 0.08 0.67 -0.51 4.01 4.25 3keeE1 GLY 21 HA3 0.00 -0.02 0.34 -0.51 4.01 3.82 3keeE1 SER 22 H 0.00 0.10 0.11 -0.55 8.46 8.12 3keeE1 SER 22 HA 0.00 0.23 0.98 -0.75 4.49 4.95 3keeE1 SER 22 HB2 0.00 -0.06 0.02 -0.04 3.95 3.87 3keeE1 SER 22 HB3 0.00 0.17 -0.00 -0.04 3.93 4.06 3keeE1 VAL 23 H 0.00 0.13 0.12 -0.55 8.24 7.95 3keeE1 VAL 23 HA 0.00 0.09 0.70 -0.75 4.13 4.17 3keeE1 VAL 23 HB 0.00 -0.01 0.10 -0.04 2.12 2.16 3keeE1 VAL 23 HG13 0.00 -0.00 -0.08 -0.04 0.97 0.85 3keeE1 VAL 23 HG23 0.00 0.01 0.01 -0.04 0.95 0.94 3keeE1 VAL 24 H 0.00 0.20 0.13 -0.55 8.24 8.03 3keeE1 VAL 24 HA 0.00 0.15 0.86 -0.75 4.13 4.39 3keeE1 VAL 24 HB 0.00 -0.02 0.03 -0.04 2.12 2.08 3keeE1 VAL 24 HG13 0.00 0.01 -0.18 -0.04 0.97 0.76 3keeE1 VAL 24 HG23 0.00 0.05 -0.24 -0.04 0.95 0.72 3keeE1 ILE 25 H 0.00 0.17 0.12 -0.55 8.25 7.99 3keeE1 ILE 25 HA 0.00 0.06 0.71 -0.75 4.18 4.20 3keeE1 ILE 25 HB 0.00 0.01 0.17 -0.04 1.89 2.03 3keeE1 ILE 25 HG12 0.00 0.02 0.02 -0.04 1.49 1.49 3keeE1 ILE 25 HG13 0.00 -0.03 0.01 -0.04 1.21 1.15 3keeE1 ILE 25 HG23 0.00 0.00 -0.03 -0.04 0.93 0.87 3keeE1 ILE 25 HD13 0.00 0.01 0.02 -0.04 0.88 0.87 3keeE1 VAL 26 H 0.00 0.16 0.19 -0.55 8.24 8.03 3keeE1 VAL 26 HA 0.00 0.24 0.93 -0.75 4.13 4.55 3keeE1 VAL 26 HB 0.00 -0.00 0.15 -0.04 2.12 2.23 3keeE1 VAL 26 HG13 0.00 0.04 -0.20 -0.04 0.97 0.77 3keeE1 VAL 26 HG23 0.00 -0.00 -0.05 -0.04 0.95 0.86 3keeE1 GLY 27 H 0.00 0.19 0.05 -0.55 8.43 8.13 3keeE1 GLY 27 HA2 0.00 0.07 0.29 -0.51 4.01 3.86 3keeE1 GLY 27 HA3 0.00 0.10 0.46 -0.51 4.01 4.06 3keeE1 ARG 28 H 0.00 0.33 0.18 -0.55 8.46 8.41 3keeE1 ARG 28 HA 0.00 0.08 0.61 -0.75 4.34 4.28 3keeE1 ARG 28 HB2 0.00 0.04 0.07 -0.04 1.90 1.97 3keeE1 ARG 28 HB3 0.00 -0.01 -0.46 -0.04 1.80 1.30 3keeE1 ARG 28 HG2 0.00 -0.04 -0.46 -0.04 1.67 1.12 3keeE1 ARG 28 HG3 0.00 0.02 -0.18 -0.04 1.67 1.47 3keeE1 ARG 28 HD2 0.00 -0.03 -0.07 -0.04 3.22 3.08 3keeE1 ARG 28 HD3 0.00 -0.00 -0.09 -0.04 3.22 3.09 3keeE1 ILE 29 H 0.00 0.21 0.10 -0.55 8.25 8.01 3keeE1 ILE 29 HA 0.00 0.16 0.83 -0.75 4.18 4.42 3keeE1 ILE 29 HB 0.00 -0.03 0.12 -0.04 1.89 1.94 3keeE1 ILE 29 HG12 0.00 0.02 -0.00 -0.04 1.49 1.47 3keeE1 ILE 29 HG13 0.00 0.07 0.05 -0.04 1.21 1.29 3keeE1 ILE 29 HG23 0.00 0.01 -0.17 -0.04 0.93 0.72 3keeE1 ILE 29 HD13 0.00 -0.03 -0.15 -0.04 0.88 0.66 3keeE1 VAL 30 H 0.00 0.21 0.03 -0.55 8.24 7.93 3keeE1 VAL 30 HA 0.00 0.08 0.70 -0.75 4.13 4.16 3keeE1 VAL 30 HB 0.00 0.04 0.08 -0.04 2.12 2.20 3keeE1 VAL 30 HG13 0.00 -0.00 -0.06 -0.04 0.97 0.87 3keeE1 VAL 30 HG23 0.00 0.02 -0.07 -0.04 0.95 0.85 3keeE1 LEU 31 H 0.00 0.14 0.06 -0.55 8.37 8.02 3keeE1 LEU 31 HA 0.00 0.24 0.65 -0.75 4.35 4.49 3keeE1 LEU 31 HB2 0.00 0.01 0.07 -0.04 1.64 1.68 3keeE1 LEU 31 HB3 0.00 0.03 0.05 -0.04 1.64 1.67 3keeE1 LEU 31 HG 0.00 0.02 -0.23 -0.04 1.64 1.40 3keeE1 LEU 31 HD13 0.00 0.00 -0.01 -0.04 0.93 0.88 3keeE1 LEU 31 HD23 0.00 0.02 -0.13 -0.04 0.89 0.74