============================================================================= 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 ============================================================================= 3kf2D1 LYS 20 HA 0.00 -0.11 0.20 -0.75 4.32 3.65 3kf2D1 LYS 20 HB2 0.00 -0.04 0.02 -0.04 1.87 1.81 3kf2D1 LYS 20 HB3 0.00 0.14 -0.08 -0.04 1.79 1.81 3kf2D1 LYS 20 HG2 0.00 -0.02 0.04 -0.04 1.46 1.43 3kf2D1 LYS 20 HG3 0.00 -0.02 0.04 -0.04 1.46 1.44 3kf2D1 LYS 20 HD2 0.00 -0.00 0.00 -0.04 1.69 1.65 3kf2D1 LYS 20 HD3 0.00 0.01 -0.00 -0.04 1.68 1.64 3kf2D1 LYS 20 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 3kf2D1 LYS 20 HE3 0.00 -0.01 0.00 -0.04 2.99 2.94 3kf2D1 GLY 21 H 0.00 0.02 0.07 -0.55 8.43 7.98 3kf2D1 GLY 21 HA2 0.00 0.02 0.53 -0.51 4.01 4.06 3kf2D1 GLY 21 HA3 0.00 0.01 0.31 -0.51 4.01 3.82 3kf2D1 SER 22 H 0.00 0.05 0.13 -0.55 8.46 8.10 3kf2D1 SER 22 HA 0.00 0.07 0.60 -0.75 4.49 4.40 3kf2D1 SER 22 HB2 0.00 -0.06 0.08 -0.04 3.95 3.93 3kf2D1 SER 22 HB3 0.00 0.19 0.05 -0.04 3.93 4.13 3kf2D1 VAL 23 H 0.00 0.09 0.15 -0.55 8.24 7.93 3kf2D1 VAL 23 HA 0.00 0.09 0.67 -0.75 4.13 4.13 3kf2D1 VAL 23 HB 0.00 -0.03 0.11 -0.04 2.12 2.17 3kf2D1 VAL 23 HG13 0.00 -0.01 -0.14 -0.04 0.97 0.78 3kf2D1 VAL 23 HG23 0.00 0.02 0.04 -0.04 0.95 0.97 3kf2D1 VAL 24 H 0.00 0.20 0.09 -0.55 8.24 7.99 3kf2D1 VAL 24 HA 0.00 0.15 0.89 -0.75 4.13 4.42 3kf2D1 VAL 24 HB 0.00 -0.03 0.02 -0.04 2.12 2.07 3kf2D1 VAL 24 HG13 0.00 0.02 -0.21 -0.04 0.97 0.73 3kf2D1 VAL 24 HG23 0.00 0.05 -0.23 -0.04 0.95 0.73 3kf2D1 ILE 25 H 0.00 0.16 0.09 -0.55 8.25 7.94 3kf2D1 ILE 25 HA 0.00 0.03 0.68 -0.75 4.18 4.13 3kf2D1 ILE 25 HB 0.00 0.01 0.16 -0.04 1.89 2.02 3kf2D1 ILE 25 HG12 0.00 0.03 0.05 -0.04 1.49 1.53 3kf2D1 ILE 25 HG13 0.00 -0.04 0.02 -0.04 1.21 1.14 3kf2D1 ILE 25 HG23 0.00 0.02 -0.03 -0.04 0.93 0.89 3kf2D1 ILE 25 HD13 0.00 0.01 0.03 -0.04 0.88 0.87 3kf2D1 VAL 26 H 0.00 0.13 0.24 -0.55 8.24 8.05 3kf2D1 VAL 26 HA 0.00 0.24 0.95 -0.75 4.13 4.57 3kf2D1 VAL 26 HB 0.00 -0.01 0.15 -0.04 2.12 2.22 3kf2D1 VAL 26 HG13 0.00 0.04 -0.11 -0.04 0.97 0.86 3kf2D1 VAL 26 HG23 0.00 -0.00 -0.04 -0.04 0.95 0.86 3kf2D1 GLY 27 H 0.00 0.19 0.15 -0.55 8.43 8.23 3kf2D1 GLY 27 HA2 0.00 0.09 0.34 -0.51 4.01 3.93 3kf2D1 GLY 27 HA3 0.00 0.09 0.40 -0.51 4.01 3.98 3kf2D1 ARG 28 H 0.00 0.30 0.19 -0.55 8.46 8.40 3kf2D1 ARG 28 HA 0.00 0.12 0.63 -0.75 4.34 4.34 3kf2D1 ARG 28 HB2 0.00 0.03 -0.02 -0.04 1.90 1.87 3kf2D1 ARG 28 HB3 0.00 0.09 -0.09 -0.04 1.80 1.76 3kf2D1 ARG 28 HG2 0.00 -0.05 -0.17 -0.04 1.67 1.41 3kf2D1 ARG 28 HG3 0.00 0.00 -0.12 -0.04 1.67 1.51 3kf2D1 ARG 28 HD2 0.00 -0.01 -0.14 -0.04 3.22 3.03 3kf2D1 ARG 28 HD3 0.00 0.02 -0.10 -0.04 3.22 3.10 3kf2D1 ILE 29 H 0.00 0.25 0.15 -0.55 8.25 8.11 3kf2D1 ILE 29 HA 0.00 0.16 0.83 -0.75 4.18 4.41 3kf2D1 ILE 29 HB 0.00 -0.01 0.11 -0.04 1.89 1.94 3kf2D1 ILE 29 HG12 0.00 0.07 -0.02 -0.04 1.49 1.51 3kf2D1 ILE 29 HG13 0.00 -0.11 -0.52 -0.04 1.21 0.54 3kf2D1 ILE 29 HG23 0.00 0.00 -0.13 -0.04 0.93 0.77 3kf2D1 ILE 29 HD13 0.00 0.01 -0.05 -0.04 0.88 0.79 3kf2D1 VAL 30 H 0.00 0.25 0.10 -0.55 8.24 8.04 3kf2D1 VAL 30 HA 0.00 0.15 0.94 -0.75 4.13 4.47 3kf2D1 VAL 30 HB 0.00 0.05 0.13 -0.04 2.12 2.26 3kf2D1 VAL 30 HG13 0.00 -0.03 -0.08 -0.04 0.97 0.82 3kf2D1 VAL 30 HG23 0.00 0.02 -0.14 -0.04 0.95 0.79 3kf2D1 LEU 31 H 0.00 0.17 0.17 -0.55 8.37 8.16 3kf2D1 LEU 31 HA 0.00 0.21 0.70 -0.75 4.35 4.50 3kf2D1 LEU 31 HB2 0.00 -0.01 0.07 -0.04 1.64 1.66 3kf2D1 LEU 31 HB3 0.00 0.05 0.08 -0.04 1.64 1.73 3kf2D1 LEU 31 HG 0.00 -0.05 -0.16 -0.04 1.64 1.39 3kf2D1 LEU 31 HD13 0.00 0.01 -0.01 -0.04 0.93 0.89 3kf2D1 LEU 31 HD23 0.00 0.02 -0.05 -0.04 0.89 0.82 3kf2D1 SER 32 H 0.00 -0.05 -0.01 -0.55 8.46 7.85 3kf2D1 SER 32 HA 0.00 0.22 0.49 -0.75 4.49 4.45 3kf2D1 SER 32 HB2 0.00 0.04 0.09 -0.04 3.95 4.04 3kf2D1 SER 32 HB3 0.00 -0.01 0.05 -0.04 3.93 3.93 3kf2D1 GLY 33 H 0.00 -0.00 -0.32 -0.55 8.43 7.56 3kf2D1 GLY 33 HA2 0.00 0.03 0.52 -0.51 4.01 4.05 3kf2D1 GLY 33 HA3 0.00 0.01 0.22 -0.51 4.01 3.73 3kf2D1 LYS 34 H 0.00 0.12 0.15 -0.55 8.42 8.13 3kf2D1 LYS 34 HA 0.00 0.19 0.77 -0.75 4.32 4.52 3kf2D1 LYS 34 HB2 0.00 0.03 -0.01 -0.04 1.87 1.86 3kf2D1 LYS 34 HB3 0.00 0.01 0.10 -0.04 1.79 1.86 3kf2D1 LYS 34 HG2 0.00 0.01 -0.08 -0.04 1.46 1.35 3kf2D1 LYS 34 HG3 0.00 -0.04 0.01 -0.04 1.46 1.39 3kf2D1 LYS 34 HD2 0.00 -0.03 0.01 -0.04 1.69 1.63 3kf2D1 LYS 34 HD3 0.00 0.09 -0.13 -0.04 1.68 1.60 3kf2D1 LYS 34 HE2 0.00 0.05 -0.01 -0.04 2.99 2.98 3kf2D1 LYS 34 HE3 0.00 -0.04 -0.00 -0.04 2.99 2.91 3kf2D1 PRO 35 HA 0.00 0.01 0.41 -0.51 4.44 4.36 3kf2D1 PRO 35 HB2 0.00 -0.00 0.03 -0.04 2.28 2.26 3kf2D1 PRO 35 HB3 0.00 0.02 0.07 -0.04 2.02 2.07 3kf2D1 PRO 35 HG2 0.00 0.02 0.08 -0.04 2.03 2.09 3kf2D1 PRO 35 HG3 0.00 0.04 0.08 -0.04 2.03 2.11 3kf2D1 PRO 35 HD2 0.00 0.08 0.19 -0.04 3.68 3.91 3kf2D1 PRO 35 HD3 0.00 0.16 0.18 -0.04 3.65 3.94 3kf2D1 ALA 36 H 0.00 0.22 0.20 -0.55 8.40 8.27 3kf2D1 ALA 36 HA 0.00 0.08 0.64 -0.75 4.34 4.31 3kf2D1 ALA 36 HB3 0.00 0.04 -0.04 -0.04 1.41 1.37 3kf2D1 ILE 37 H 0.00 0.13 0.09 -0.55 8.25 7.93 3kf2D1 ILE 37 HA 0.00 0.05 0.63 -0.75 4.18 4.11 3kf2D1 ILE 37 HB 0.00 -0.01 0.09 -0.04 1.89 1.93 3kf2D1 ILE 37 HG12 0.00 0.02 0.01 -0.04 1.49 1.48 3kf2D1 ILE 37 HG13 0.00 -0.05 0.02 -0.04 1.21 1.14 3kf2D1 ILE 37 HG23 0.00 0.02 -0.17 -0.04 0.93 0.75 3kf2D1 ILE 37 HD13 0.00 0.00 -0.00 -0.04 0.88 0.84 3kf2D1 ILE 38 H 0.00 0.09 0.14 -0.55 8.25 7.93 3kf2D1 ILE 38 HA 0.00 0.11 0.45 -0.75 4.18 3.99 3kf2D1 ILE 38 HB 0.00 -0.06 0.11 -0.04 1.89 1.90 3kf2D1 ILE 38 HG12 0.00 0.03 0.02 -0.04 1.49 1.49 3kf2D1 ILE 38 HG13 0.00 0.00 0.10 -0.04 1.21 1.28 3kf2D1 ILE 38 HG23 0.00 0.05 -0.07 -0.04 0.93 0.87 3kf2D1 ILE 38 HD13 0.00 -0.01 0.03 -0.04 0.88 0.86 3kf2D1 PRO 39 HA 0.00 -0.00 0.38 -0.51 4.44 4.31 3kf2D1 PRO 39 HB2 0.00 -0.00 0.02 -0.04 2.28 2.25 3kf2D1 PRO 39 HB3 0.00 0.02 0.09 -0.04 2.02 2.09 3kf2D1 PRO 39 HG2 0.00 0.00 0.09 -0.04 2.03 2.08 3kf2D1 PRO 39 HG3 0.00 0.05 0.10 -0.04 2.03 2.15 3kf2D1 PRO 39 HD2 0.00 0.04 0.20 -0.04 3.68 3.87 3kf2D1 PRO 39 HD3 0.00 0.24 0.28 -0.04 3.65 4.14 3kf2D1 LYS 40 H 0.00 0.11 0.09 -0.55 8.42 8.06 3kf2D1 LYS 40 HA 0.00 0.18 0.48 -0.75 4.32 4.22 3kf2D1 LYS 40 HB2 0.00 -0.02 0.11 -0.04 1.87 1.92 3kf2D1 LYS 40 HB3 0.00 0.01 0.07 -0.04 1.79 1.83 3kf2D1 LYS 40 HG2 0.00 -0.00 0.02 -0.04 1.46 1.44 3kf2D1 LYS 40 HG3 0.00 0.09 -0.02 -0.04 1.46 1.49 3kf2D1 LYS 40 HD2 0.00 -0.02 0.03 -0.04 1.69 1.66 3kf2D1 LYS 40 HD3 0.00 -0.01 0.02 -0.04 1.68 1.64 3kf2D1 LYS 40 HE2 0.00 -0.02 0.00 -0.04 2.99 2.93 3kf2D1 LYS 40 HE3 0.00 0.01 -0.00 -0.04 2.99 2.96