============================================================================= 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 ============================================================================= 3keeH1 LYS 20 HA 0.00 -0.04 0.20 -0.75 4.32 3.73 3keeH1 LYS 20 HB2 0.00 -0.05 -0.02 -0.04 1.87 1.76 3keeH1 LYS 20 HB3 0.00 -0.02 0.03 -0.04 1.79 1.76 3keeH1 LYS 20 HG2 0.00 0.00 0.04 -0.04 1.46 1.47 3keeH1 LYS 20 HG3 0.00 -0.01 0.05 -0.04 1.46 1.45 3keeH1 LYS 20 HD2 0.00 -0.01 0.00 -0.04 1.69 1.64 3keeH1 LYS 20 HD3 0.00 -0.00 0.01 -0.04 1.68 1.65 3keeH1 LYS 20 HE2 0.00 0.00 0.02 -0.04 2.99 2.97 3keeH1 LYS 20 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 3keeH1 GLY 21 H 0.00 0.06 0.08 -0.55 8.43 8.02 3keeH1 GLY 21 HA2 0.00 0.04 0.62 -0.51 4.01 4.16 3keeH1 GLY 21 HA3 0.00 -0.02 0.32 -0.51 4.01 3.80 3keeH1 SER 22 H 0.00 0.08 0.11 -0.55 8.46 8.10 3keeH1 SER 22 HA 0.00 0.27 1.01 -0.75 4.49 5.01 3keeH1 SER 22 HB2 0.00 -0.05 0.02 -0.04 3.95 3.88 3keeH1 SER 22 HB3 0.00 0.12 0.02 -0.04 3.93 4.03 3keeH1 VAL 23 H 0.00 0.14 0.14 -0.55 8.24 7.97 3keeH1 VAL 23 HA 0.00 0.12 0.77 -0.75 4.13 4.27 3keeH1 VAL 23 HB 0.00 -0.01 0.08 -0.04 2.12 2.15 3keeH1 VAL 23 HG13 0.00 0.00 -0.07 -0.04 0.97 0.86 3keeH1 VAL 23 HG23 0.00 0.02 -0.00 -0.04 0.95 0.92 3keeH1 VAL 24 H 0.00 0.22 0.10 -0.55 8.24 8.01 3keeH1 VAL 24 HA 0.00 0.16 0.89 -0.75 4.13 4.43 3keeH1 VAL 24 HB 0.00 -0.02 0.03 -0.04 2.12 2.09 3keeH1 VAL 24 HG13 0.00 0.03 -0.19 -0.04 0.97 0.77 3keeH1 VAL 24 HG23 0.00 0.04 -0.28 -0.04 0.95 0.67 3keeH1 ILE 25 H 0.00 0.15 0.13 -0.55 8.25 7.98 3keeH1 ILE 25 HA 0.00 0.02 0.61 -0.75 4.18 4.05 3keeH1 ILE 25 HB 0.00 0.01 0.16 -0.04 1.89 2.02 3keeH1 ILE 25 HG12 0.00 0.02 0.05 -0.04 1.49 1.52 3keeH1 ILE 25 HG13 0.00 -0.03 0.06 -0.04 1.21 1.20 3keeH1 ILE 25 HG23 0.00 0.01 0.01 -0.04 0.93 0.90 3keeH1 ILE 25 HD13 0.00 0.01 0.03 -0.04 0.88 0.88 3keeH1 VAL 26 H 0.00 0.13 0.24 -0.55 8.24 8.06 3keeH1 VAL 26 HA 0.00 0.21 0.88 -0.75 4.13 4.47 3keeH1 VAL 26 HB 0.00 -0.01 0.15 -0.04 2.12 2.21 3keeH1 VAL 26 HG13 0.00 0.07 -0.19 -0.04 0.97 0.81 3keeH1 VAL 26 HG23 0.00 -0.01 -0.04 -0.04 0.95 0.86 3keeH1 GLY 27 H 0.00 0.19 0.14 -0.55 8.43 8.22 3keeH1 GLY 27 HA2 0.00 0.09 0.43 -0.51 4.01 4.01 3keeH1 GLY 27 HA3 0.00 0.10 0.31 -0.51 4.01 3.91 3keeH1 ARG 28 H 0.00 0.35 0.20 -0.55 8.46 8.46 3keeH1 ARG 28 HA 0.00 0.08 0.53 -0.75 4.34 4.20 3keeH1 ARG 28 HB2 0.00 0.03 0.11 -0.04 1.90 2.00 3keeH1 ARG 28 HB3 0.00 0.03 -0.32 -0.04 1.80 1.46 3keeH1 ARG 28 HG2 0.00 -0.03 -0.38 -0.04 1.67 1.22 3keeH1 ARG 28 HG3 0.00 0.02 -0.16 -0.04 1.67 1.49 3keeH1 ARG 28 HD2 0.00 -0.04 -0.09 -0.04 3.22 3.05 3keeH1 ARG 28 HD3 0.00 0.00 -0.09 -0.04 3.22 3.09 3keeH1 ILE 29 H 0.00 0.22 0.13 -0.55 8.25 8.05 3keeH1 ILE 29 HA 0.00 0.16 0.82 -0.75 4.18 4.40 3keeH1 ILE 29 HB 0.00 -0.02 0.12 -0.04 1.89 1.94 3keeH1 ILE 29 HG12 0.00 0.06 0.03 -0.04 1.49 1.54 3keeH1 ILE 29 HG13 0.00 -0.08 -0.24 -0.04 1.21 0.85 3keeH1 ILE 29 HG23 0.00 0.01 -0.16 -0.04 0.93 0.74 3keeH1 ILE 29 HD13 0.00 0.01 -0.03 -0.04 0.88 0.82 3keeH1 VAL 30 H 0.00 0.21 0.07 -0.55 8.24 7.97 3keeH1 VAL 30 HA 0.00 0.09 0.73 -0.75 4.13 4.19 3keeH1 VAL 30 HB 0.00 0.03 0.10 -0.04 2.12 2.21 3keeH1 VAL 30 HG13 0.00 0.01 -0.08 -0.04 0.97 0.86 3keeH1 VAL 30 HG23 0.00 0.01 -0.12 -0.04 0.95 0.80 3keeH1 LEU 31 H 0.00 0.13 0.06 -0.55 8.37 8.01 3keeH1 LEU 31 HA 0.00 0.25 0.70 -0.75 4.35 4.54 3keeH1 LEU 31 HB2 0.00 0.01 0.07 -0.04 1.64 1.68 3keeH1 LEU 31 HB3 0.00 0.03 0.05 -0.04 1.64 1.68 3keeH1 LEU 31 HG 0.00 0.02 -0.17 -0.04 1.64 1.45 3keeH1 LEU 31 HD13 0.00 0.00 -0.01 -0.04 0.93 0.88 3keeH1 LEU 31 HD23 0.00 0.02 -0.14 -0.04 0.89 0.73