============================================================================= 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 ============================================================================= 3kn2B1 LYS 20 HA 0.00 -0.08 0.14 -0.75 4.32 3.63 3kn2B1 LYS 20 HB2 0.00 0.06 -0.01 -0.04 1.87 1.88 3kn2B1 LYS 20 HB3 0.00 -0.15 0.13 -0.04 1.79 1.72 3kn2B1 LYS 20 HG2 0.00 -0.02 0.05 -0.04 1.46 1.44 3kn2B1 LYS 20 HG3 0.00 -0.01 0.03 -0.04 1.46 1.44 3kn2B1 LYS 20 HD2 0.00 0.02 0.00 -0.04 1.69 1.67 3kn2B1 LYS 20 HD3 0.00 -0.02 0.02 -0.04 1.68 1.64 3kn2B1 LYS 20 HE2 0.00 -0.00 0.01 -0.04 2.99 2.95 3kn2B1 LYS 20 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 3kn2B1 GLY 21 H 0.00 0.01 0.08 -0.55 8.43 7.97 3kn2B1 GLY 21 HA2 0.00 0.06 0.47 -0.51 4.01 4.03 3kn2B1 GLY 21 HA3 0.00 -0.01 0.32 -0.51 4.01 3.82 3kn2B1 SER 22 H 0.00 0.05 0.13 -0.55 8.46 8.10 3kn2B1 SER 22 HA 0.00 0.15 0.66 -0.75 4.49 4.54 3kn2B1 SER 22 HB2 0.00 -0.06 0.08 -0.04 3.95 3.93 3kn2B1 SER 22 HB3 0.00 0.13 0.06 -0.04 3.93 4.08 3kn2B1 VAL 23 H 0.00 0.11 0.15 -0.55 8.24 7.95 3kn2B1 VAL 23 HA 0.00 0.07 0.56 -0.75 4.13 4.00 3kn2B1 VAL 23 HB 0.00 -0.03 0.13 -0.04 2.12 2.18 3kn2B1 VAL 23 HG13 0.00 -0.00 -0.12 -0.04 0.97 0.81 3kn2B1 VAL 23 HG23 0.00 0.01 0.04 -0.04 0.95 0.96 3kn2B1 VAL 24 H 0.00 0.19 0.15 -0.55 8.24 8.03 3kn2B1 VAL 24 HA 0.00 0.16 0.88 -0.75 4.13 4.41 3kn2B1 VAL 24 HB 0.00 -0.03 0.02 -0.04 2.12 2.08 3kn2B1 VAL 24 HG13 0.00 0.01 -0.18 -0.04 0.97 0.76 3kn2B1 VAL 24 HG23 0.00 0.06 -0.18 -0.04 0.95 0.78 3kn2B1 ILE 25 H 0.00 0.17 0.10 -0.55 8.25 7.97 3kn2B1 ILE 25 HA 0.00 0.08 0.67 -0.75 4.18 4.17 3kn2B1 ILE 25 HB 0.00 0.00 0.19 -0.04 1.89 2.04 3kn2B1 ILE 25 HG12 0.00 0.03 0.01 -0.04 1.49 1.49 3kn2B1 ILE 25 HG13 0.00 -0.02 0.00 -0.04 1.21 1.15 3kn2B1 ILE 25 HG23 0.00 -0.00 -0.03 -0.04 0.93 0.86 3kn2B1 ILE 25 HD13 0.00 0.01 0.02 -0.04 0.88 0.87 3kn2B1 VAL 26 H 0.00 0.18 0.19 -0.55 8.24 8.06 3kn2B1 VAL 26 HA 0.00 0.23 0.92 -0.75 4.13 4.53 3kn2B1 VAL 26 HB 0.00 -0.00 0.16 -0.04 2.12 2.23 3kn2B1 VAL 26 HG13 0.00 0.04 -0.15 -0.04 0.97 0.82 3kn2B1 VAL 26 HG23 0.00 -0.00 -0.05 -0.04 0.95 0.86 3kn2B1 GLY 27 H 0.00 0.22 0.02 -0.55 8.43 8.12 3kn2B1 GLY 27 HA2 0.00 0.07 0.32 -0.51 4.01 3.89 3kn2B1 GLY 27 HA3 0.00 0.10 0.41 -0.51 4.01 4.02 3kn2B1 ARG 28 H 0.00 0.31 0.20 -0.55 8.46 8.42 3kn2B1 ARG 28 HA 0.00 0.15 0.75 -0.75 4.34 4.48 3kn2B1 ARG 28 HB2 0.00 0.02 -0.02 -0.04 1.90 1.86 3kn2B1 ARG 28 HB3 0.00 0.05 -0.20 -0.04 1.80 1.61 3kn2B1 ARG 28 HG2 0.00 -0.05 -0.02 -0.04 1.67 1.56 3kn2B1 ARG 28 HG3 0.00 -0.01 -0.29 -0.04 1.67 1.33 3kn2B1 ARG 28 HD2 0.00 0.01 -0.09 -0.04 3.22 3.10 3kn2B1 ARG 28 HD3 0.00 0.01 -0.11 -0.04 3.22 3.07 3kn2B1 ILE 29 H 0.00 0.29 0.14 -0.55 8.25 8.13 3kn2B1 ILE 29 HA 0.00 0.16 0.81 -0.75 4.18 4.39 3kn2B1 ILE 29 HB 0.00 -0.02 0.11 -0.04 1.89 1.94 3kn2B1 ILE 29 HG12 0.00 0.06 -0.01 -0.04 1.49 1.50 3kn2B1 ILE 29 HG13 0.00 -0.07 -0.44 -0.04 1.21 0.66 3kn2B1 ILE 29 HG23 0.00 0.00 -0.14 -0.04 0.93 0.76 3kn2B1 ILE 29 HD13 0.00 0.01 -0.05 -0.04 0.88 0.79 3kn2B1 VAL 30 H 0.00 0.24 0.10 -0.55 8.24 8.02 3kn2B1 VAL 30 HA 0.00 0.16 1.10 -0.75 4.13 4.64 3kn2B1 VAL 30 HB 0.00 0.05 0.11 -0.04 2.12 2.24 3kn2B1 VAL 30 HG13 0.00 -0.03 -0.08 -0.04 0.97 0.82 3kn2B1 VAL 30 HG23 0.00 0.02 -0.15 -0.04 0.95 0.78 3kn2B1 LEU 31 H 0.00 0.15 0.18 -0.55 8.37 8.15 3kn2B1 LEU 31 HA 0.00 0.21 0.78 -0.75 4.35 4.58 3kn2B1 LEU 31 HB2 0.00 -0.02 0.04 -0.04 1.64 1.63 3kn2B1 LEU 31 HB3 0.00 0.06 0.04 -0.04 1.64 1.69 3kn2B1 LEU 31 HG 0.00 -0.03 -0.14 -0.04 1.64 1.42 3kn2B1 LEU 31 HD13 0.00 0.01 -0.01 -0.04 0.93 0.88 3kn2B1 LEU 31 HD23 0.00 0.02 -0.04 -0.04 0.89 0.83 3kn2B1 SER 32 H 0.00 -0.03 0.07 -0.55 8.46 7.96 3kn2B1 SER 32 HA 0.00 0.20 0.64 -0.75 4.49 4.58 3kn2B1 SER 32 HB2 0.00 0.04 0.08 -0.04 3.95 4.03 3kn2B1 SER 32 HB3 0.00 0.01 0.10 -0.04 3.93 4.00 3kn2B1 GLY 33 H 0.00 -0.03 -0.50 -0.55 8.43 7.35 3kn2B1 GLY 33 HA2 0.00 0.04 0.36 -0.51 4.01 3.89 3kn2B1 GLY 33 HA3 0.00 0.00 0.18 -0.51 4.01 3.68 3kn2B1 LYS 34 H 0.00 0.18 0.16 -0.55 8.42 8.21 3kn2B1 LYS 34 HA 0.00 0.19 0.81 -0.75 4.32 4.57 3kn2B1 LYS 34 HB2 0.00 -0.06 0.05 -0.04 1.87 1.82 3kn2B1 LYS 34 HB3 0.00 0.05 0.01 -0.04 1.79 1.81 3kn2B1 LYS 34 HG2 0.00 0.12 -0.26 -0.04 1.46 1.28 3kn2B1 LYS 34 HG3 0.00 -0.06 -0.02 -0.04 1.46 1.34 3kn2B1 LYS 34 HD2 0.00 0.08 0.12 -0.04 1.69 1.86 3kn2B1 LYS 34 HD3 0.00 -0.04 0.00 -0.04 1.68 1.61 3kn2B1 LYS 34 HE2 0.00 0.04 0.06 -0.04 2.99 3.05 3kn2B1 LYS 34 HE3 0.00 -0.04 0.05 -0.04 2.99 2.96 3kn2B1 PRO 35 HA 0.00 -0.01 0.35 -0.51 4.44 4.27 3kn2B1 PRO 35 HB2 0.00 0.00 0.04 -0.04 2.28 2.28 3kn2B1 PRO 35 HB3 0.00 0.02 0.06 -0.04 2.02 2.06 3kn2B1 PRO 35 HG2 0.00 0.03 0.08 -0.04 2.03 2.09 3kn2B1 PRO 35 HG3 0.00 0.04 0.09 -0.04 2.03 2.12 3kn2B1 PRO 35 HD2 0.00 0.10 0.17 -0.04 3.68 3.90 3kn2B1 PRO 35 HD3 0.00 0.17 0.20 -0.04 3.65 3.98 3kn2B1 ALA 36 H 0.00 0.23 0.21 -0.55 8.40 8.29 3kn2B1 ALA 36 HA 0.00 0.08 0.62 -0.75 4.34 4.29 3kn2B1 ALA 36 HB3 0.00 0.05 -0.04 -0.04 1.41 1.38 3kn2B1 ILE 37 H 0.00 0.16 0.10 -0.55 8.25 7.96 3kn2B1 ILE 37 HA 0.00 0.05 0.63 -0.75 4.18 4.11 3kn2B1 ILE 37 HB 0.00 -0.01 0.12 -0.04 1.89 1.96 3kn2B1 ILE 37 HG12 0.00 0.02 -0.00 -0.04 1.49 1.47 3kn2B1 ILE 37 HG13 0.00 -0.05 -0.01 -0.04 1.21 1.11 3kn2B1 ILE 37 HG23 0.00 0.02 -0.11 -0.04 0.93 0.80 3kn2B1 ILE 37 HD13 0.00 0.01 0.00 -0.04 0.88 0.85 3kn2B1 ILE 38 H 0.00 0.12 0.13 -0.55 8.25 7.95 3kn2B1 ILE 38 HA 0.00 0.10 0.45 -0.75 4.18 3.97 3kn2B1 ILE 38 HB 0.00 -0.05 0.12 -0.04 1.89 1.92 3kn2B1 ILE 38 HG12 0.00 0.02 0.03 -0.04 1.49 1.50 3kn2B1 ILE 38 HG13 0.00 0.02 0.12 -0.04 1.21 1.30 3kn2B1 ILE 38 HG23 0.00 0.03 -0.11 -0.04 0.93 0.82 3kn2B1 ILE 38 HD13 0.00 -0.01 0.03 -0.04 0.88 0.87 3kn2B1 PRO 39 HA 0.00 -0.00 0.38 -0.51 4.44 4.31 3kn2B1 PRO 39 HB2 0.00 0.02 -0.08 -0.04 2.28 2.18 3kn2B1 PRO 39 HB3 0.00 0.04 0.09 -0.04 2.02 2.11 3kn2B1 PRO 39 HG2 0.00 -0.03 0.09 -0.04 2.03 2.05 3kn2B1 PRO 39 HG3 0.00 0.04 0.07 -0.04 2.03 2.09 3kn2B1 PRO 39 HD2 0.00 0.01 0.23 -0.04 3.68 3.88 3kn2B1 PRO 39 HD3 0.00 0.24 0.24 -0.04 3.65 4.08 3kn2B1 LYS 40 H 0.00 0.13 0.13 -0.55 8.42 8.13 3kn2B1 LYS 40 HA 0.00 0.05 0.63 -0.75 4.32 4.25 3kn2B1 LYS 40 HB2 0.00 0.04 0.14 -0.04 1.87 2.01 3kn2B1 LYS 40 HB3 0.00 -0.01 0.21 -0.04 1.79 1.95 3kn2B1 LYS 40 HG2 0.00 -0.00 0.04 -0.04 1.46 1.45 3kn2B1 LYS 40 HG3 0.00 -0.01 0.03 -0.04 1.46 1.44 3kn2B1 LYS 40 HD2 0.00 -0.01 -0.04 -0.04 1.69 1.59 3kn2B1 LYS 40 HD3 0.00 0.04 -0.40 -0.04 1.68 1.28 3kn2B1 LYS 40 HE2 0.00 -0.01 -0.05 -0.04 2.99 2.89 3kn2B1 LYS 40 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.91 3kn2B1 LYS 41 H 0.00 0.21 0.06 -0.55 8.42 8.13 3kn2B1 LYS 41 HA 0.00 0.19 0.53 -0.75 4.32 4.29 3kn2B1 LYS 41 HB2 0.00 0.04 -0.01 -0.04 1.87 1.86 3kn2B1 LYS 41 HB3 0.00 -0.00 0.02 -0.04 1.79 1.77 3kn2B1 LYS 41 HG2 0.00 -0.05 -0.63 -0.04 1.46 0.74 3kn2B1 LYS 41 HG3 0.00 -0.01 -0.12 -0.04 1.46 1.29 3kn2B1 LYS 41 HD2 0.00 -0.04 -0.02 -0.04 1.69 1.58 3kn2B1 LYS 41 HD3 0.00 0.23 0.11 -0.04 1.68 1.98 3kn2B1 LYS 41 HE2 0.00 -0.07 -0.19 -0.04 2.99 2.69 3kn2B1 LYS 41 HE3 0.00 -0.03 -0.08 -0.04 2.99 2.84