============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. HIS 38 0.900 1.865 6.945 8.340 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ksgA9 SER 1 HA 0.00 -0.07 0.19 -0.75 4.49 3.86 2ksgA9 SER 1 HB2 0.00 -0.03 0.06 -0.04 3.95 3.94 2ksgA9 SER 1 HB3 0.00 0.03 -0.08 -0.04 3.93 3.84 2ksgA9 SER 2 H 0.00 0.12 0.04 -0.55 8.46 8.07 2ksgA9 SER 2 HA 0.00 0.26 0.90 -0.75 4.49 4.89 2ksgA9 SER 2 HB2 0.00 0.02 -0.09 -0.04 3.95 3.84 2ksgA9 SER 2 HB3 0.00 -0.04 -0.01 -0.04 3.93 3.84 2ksgA9 LEU 3 H 0.00 0.46 0.25 -0.55 8.37 8.53 2ksgA9 LEU 3 HA 0.00 0.09 0.50 -0.75 4.35 4.19 2ksgA9 LEU 3 HB2 0.00 -0.00 0.13 -0.04 1.64 1.73 2ksgA9 LEU 3 HB3 0.00 -0.03 0.08 -0.04 1.64 1.65 2ksgA9 LEU 3 HG 0.00 -0.00 -0.02 -0.04 1.64 1.58 2ksgA9 LEU 3 HD13 0.00 0.01 0.02 -0.04 0.93 0.93 2ksgA9 LEU 3 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 2ksgA9 LEU 4 H 0.00 0.30 -0.09 -0.55 8.37 8.03 2ksgA9 LEU 4 HA 0.00 0.20 0.46 -0.75 4.35 4.26 2ksgA9 LEU 4 HB2 0.00 0.21 -0.28 -0.04 1.64 1.53 2ksgA9 LEU 4 HB3 0.00 -0.10 -0.09 -0.04 1.64 1.41 2ksgA9 LEU 4 HG 0.00 -0.30 0.13 -0.04 1.64 1.43 2ksgA9 LEU 4 HD13 0.00 0.05 0.10 -0.04 0.93 1.04 2ksgA9 LEU 4 HD23 0.00 0.03 -0.03 -0.04 0.89 0.85 2ksgA9 GLU 5 H 0.00 0.23 0.11 -0.55 8.60 8.39 2ksgA9 GLU 5 HA 0.00 0.15 0.43 -0.75 4.29 4.11 2ksgA9 GLU 5 HB2 0.00 -0.02 0.07 -0.04 2.09 2.11 2ksgA9 GLU 5 HB3 0.00 0.07 0.04 -0.04 1.99 2.07 2ksgA9 GLU 5 HG2 0.00 0.05 0.02 -0.04 2.34 2.37 2ksgA9 GLU 5 HG3 0.00 0.04 0.00 -0.04 2.34 2.34 2ksgA9 LYS 6 H 0.00 0.04 -0.18 -0.55 8.42 7.73 2ksgA9 LYS 6 HA 0.00 0.23 0.72 -0.75 4.32 4.52 2ksgA9 LYS 6 HB2 0.00 0.01 0.03 -0.04 1.87 1.87 2ksgA9 LYS 6 HB3 0.00 -0.01 -0.00 -0.04 1.79 1.74 2ksgA9 LYS 6 HG2 0.00 -0.00 0.06 -0.04 1.46 1.47 2ksgA9 LYS 6 HG3 0.00 0.03 0.10 -0.04 1.46 1.55 2ksgA9 LYS 6 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 2ksgA9 LYS 6 HD3 0.00 0.01 0.01 -0.04 1.68 1.65 2ksgA9 LYS 6 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.90 2ksgA9 LYS 6 HE3 0.00 0.00 -0.04 -0.04 2.99 2.91 2ksgA9 GLY 7 H 0.00 0.14 -0.85 -0.55 8.43 7.18 2ksgA9 GLY 7 HA2 0.00 0.22 0.67 -0.51 4.01 4.39 2ksgA9 GLY 7 HA3 0.00 -0.07 0.29 -0.51 4.01 3.72 2ksgA9 LEU 8 H 0.00 0.41 -0.30 -0.55 8.37 7.93 2ksgA9 LEU 8 HA 0.00 0.11 0.29 -0.75 4.35 4.00 2ksgA9 LEU 8 HB2 0.00 -0.08 0.11 -0.04 1.64 1.63 2ksgA9 LEU 8 HB3 0.00 0.23 0.06 -0.04 1.64 1.88 2ksgA9 LEU 8 HG 0.00 -0.25 -0.46 -0.04 1.64 0.88 2ksgA9 LEU 8 HD13 0.00 0.02 -0.17 -0.04 0.93 0.74 2ksgA9 LEU 8 HD23 0.00 0.05 -0.23 -0.04 0.89 0.67 2ksgA9 ASP 9 H 0.00 0.24 0.15 -0.55 8.40 8.24 2ksgA9 ASP 9 HA 0.00 0.16 0.73 -0.75 4.63 4.77 2ksgA9 ASP 9 HB2 0.00 0.06 0.12 -0.04 2.71 2.85 2ksgA9 ASP 9 HB3 0.00 -0.04 0.11 -0.04 2.70 2.73 2ksgA9 GLY 10 H 0.00 0.11 -0.04 -0.55 8.43 7.95 2ksgA9 GLY 10 HA2 0.00 0.14 0.31 -0.51 4.01 3.95 2ksgA9 GLY 10 HA3 0.00 0.09 0.30 -0.51 4.01 3.89 2ksgA9 ALA 11 H 0.00 0.04 -0.94 -0.55 8.40 6.95 2ksgA9 ALA 11 HA 0.00 0.24 0.82 -0.75 4.34 4.65 2ksgA9 ALA 11 HB3 0.00 0.02 -0.00 -0.04 1.41 1.39 2ksgA9 LYS 12 H 0.00 0.20 -0.02 -0.55 8.42 8.04 2ksgA9 LYS 12 HA 0.00 0.28 0.97 -0.75 4.32 4.81 2ksgA9 LYS 12 HB2 0.00 -0.03 0.26 -0.04 1.87 2.06 2ksgA9 LYS 12 HB3 0.00 -0.13 0.09 -0.04 1.79 1.71 2ksgA9 LYS 12 HG2 0.00 -0.02 0.04 -0.04 1.46 1.44 2ksgA9 LYS 12 HG3 0.00 0.08 0.02 -0.04 1.46 1.52 2ksgA9 LYS 12 HD2 0.00 -0.13 -0.62 -0.04 1.69 0.90 2ksgA9 LYS 12 HD3 0.00 0.14 0.04 -0.04 1.68 1.82 2ksgA9 LYS 12 HE2 0.00 0.05 0.03 -0.04 2.99 3.03 2ksgA9 LYS 12 HE3 0.00 -0.02 0.03 -0.04 2.99 2.96 2ksgA9 LYS 13 H 0.00 0.31 0.30 -0.55 8.42 8.47 2ksgA9 LYS 13 HA 0.00 0.04 0.34 -0.75 4.32 3.95 2ksgA9 LYS 13 HB2 0.00 0.22 -0.39 -0.04 1.87 1.66 2ksgA9 LYS 13 HB3 0.00 0.04 0.09 -0.04 1.79 1.88 2ksgA9 LYS 13 HG2 0.00 -0.15 -0.20 -0.04 1.46 1.07 2ksgA9 LYS 13 HG3 0.00 0.06 -0.15 -0.04 1.46 1.33 2ksgA9 LYS 13 HD2 0.00 0.06 0.11 -0.04 1.69 1.82 2ksgA9 LYS 13 HD3 0.00 -0.11 -0.00 -0.04 1.68 1.53 2ksgA9 LYS 13 HE2 0.00 -0.02 0.06 -0.04 2.99 2.99 2ksgA9 LYS 13 HE3 0.00 -0.03 0.01 -0.04 2.99 2.93 2ksgA9 ALA 14 H 0.00 -0.02 -0.61 -0.55 8.40 7.23 2ksgA9 ALA 14 HA 0.00 0.19 0.45 -0.75 4.34 4.23 2ksgA9 ALA 14 HB3 0.00 0.01 0.03 -0.04 1.41 1.41 2ksgA9 VAL 15 H 0.00 -0.01 -0.01 -0.55 8.24 7.67 2ksgA9 VAL 15 HA 0.00 0.25 0.80 -0.75 4.13 4.42 2ksgA9 VAL 15 HB 0.00 -0.03 0.02 -0.04 2.12 2.08 2ksgA9 VAL 15 HG13 0.00 0.01 0.02 -0.04 0.97 0.95 2ksgA9 VAL 15 HG23 0.00 0.02 -0.03 -0.04 0.95 0.89 2ksgA9 GLY 16 H 0.00 -0.10 -0.22 -0.55 8.43 7.57 2ksgA9 GLY 16 HA2 0.00 0.07 0.37 -0.51 4.01 3.93 2ksgA9 GLY 16 HA3 0.00 -0.00 0.32 -0.51 4.01 3.81 2ksgA9 GLY 17 H 0.00 0.52 -0.16 -0.55 8.43 8.24 2ksgA9 GLY 17 HA2 0.00 0.27 0.82 -0.51 4.01 4.60 2ksgA9 GLY 17 HA3 0.00 0.04 0.32 -0.51 4.01 3.86 2ksgA9 LEU 18 H 0.00 0.19 0.15 -0.55 8.37 8.17 2ksgA9 LEU 18 HA 0.00 0.27 0.75 -0.75 4.35 4.61 2ksgA9 LEU 18 HB2 0.00 0.02 0.14 -0.04 1.64 1.76 2ksgA9 LEU 18 HB3 0.00 0.05 0.04 -0.04 1.64 1.69 2ksgA9 LEU 18 HG 0.00 -0.06 0.10 -0.04 1.64 1.64 2ksgA9 LEU 18 HD13 0.00 0.01 -0.18 -0.04 0.93 0.72 2ksgA9 LEU 18 HD23 0.00 0.02 0.01 -0.04 0.89 0.88 2ksgA9 GLY 19 H 0.00 0.05 -0.14 -0.55 8.43 7.80 2ksgA9 GLY 19 HA2 0.00 0.18 0.60 -0.51 4.01 4.28 2ksgA9 GLY 19 HA3 0.00 0.06 0.32 -0.51 4.01 3.88 2ksgA9 LYS 20 H 0.00 0.19 -0.73 -0.55 8.42 7.32 2ksgA9 LYS 20 HA 0.00 0.14 0.89 -0.75 4.32 4.60 2ksgA9 LYS 20 HB2 0.00 0.17 0.02 -0.04 1.87 2.02 2ksgA9 LYS 20 HB3 0.00 -0.06 0.00 -0.04 1.79 1.69 2ksgA9 LYS 20 HG2 0.00 -0.11 -0.38 -0.04 1.46 0.93 2ksgA9 LYS 20 HG3 0.00 0.02 -0.08 -0.04 1.46 1.36 2ksgA9 LYS 20 HD2 0.00 0.13 0.01 -0.04 1.69 1.79 2ksgA9 LYS 20 HD3 0.00 -0.00 -0.09 -0.04 1.68 1.55 2ksgA9 LYS 20 HE2 0.00 -0.05 -0.02 -0.04 2.99 2.88 2ksgA9 LYS 20 HE3 0.00 -0.05 -0.01 -0.04 2.99 2.89 2ksgA9 LEU 21 H 0.00 0.25 0.02 -0.55 8.37 8.09 2ksgA9 LEU 21 HA 0.00 0.25 0.76 -0.75 4.35 4.60 2ksgA9 LEU 21 HB2 0.00 -0.01 0.11 -0.04 1.64 1.69 2ksgA9 LEU 21 HB3 0.00 0.12 0.00 -0.04 1.64 1.73 2ksgA9 LEU 21 HG 0.00 -0.01 0.04 -0.04 1.64 1.62 2ksgA9 LEU 21 HD13 0.00 0.01 -0.16 -0.04 0.93 0.74 2ksgA9 LEU 21 HD23 0.00 0.03 -0.01 -0.04 0.89 0.87 2ksgA9 GLY 22 H 0.00 0.09 -0.04 -0.55 8.43 7.94 2ksgA9 GLY 22 HA2 0.00 0.10 0.34 -0.51 4.01 3.94 2ksgA9 GLY 22 HA3 0.00 0.10 0.29 -0.51 4.01 3.90 2ksgA9 LYS 23 H 0.00 0.11 -0.66 -0.55 8.42 7.32 2ksgA9 LYS 23 HA 0.00 0.14 0.51 -0.75 4.32 4.22 2ksgA9 LYS 23 HB2 0.00 0.03 0.03 -0.04 1.87 1.89 2ksgA9 LYS 23 HB3 0.00 -0.01 0.00 -0.04 1.79 1.74 2ksgA9 LYS 23 HG2 0.00 0.06 -0.01 -0.04 1.46 1.47 2ksgA9 LYS 23 HG3 0.00 -0.03 -0.09 -0.04 1.46 1.30 2ksgA9 LYS 23 HD2 0.00 0.09 0.01 -0.04 1.69 1.75 2ksgA9 LYS 23 HD3 0.00 0.03 -0.35 -0.04 1.68 1.31 2ksgA9 LYS 23 HE2 0.00 -0.04 -0.09 -0.04 2.99 2.82 2ksgA9 LYS 23 HE3 0.00 0.06 -0.02 -0.04 2.99 2.98 2ksgA9 ASP 24 H 0.00 0.41 -0.27 -0.55 8.40 8.00 2ksgA9 ASP 24 HA 0.00 0.10 0.21 -0.75 4.63 4.18 2ksgA9 ASP 24 HB2 0.00 0.02 0.13 -0.04 2.71 2.82 2ksgA9 ASP 24 HB3 0.00 0.09 0.23 -0.04 2.70 2.97 2ksgA9 ALA 25 H 0.00 0.24 0.03 -0.55 8.40 8.12 2ksgA9 ALA 25 HA 0.00 0.10 0.29 -0.75 4.34 3.98 2ksgA9 ALA 25 HB3 0.00 0.02 0.07 -0.04 1.41 1.47 2ksgA9 VAL 26 H 0.00 0.15 -0.47 -0.55 8.24 7.37 2ksgA9 VAL 26 HA 0.00 0.12 0.46 -0.75 4.13 3.96 2ksgA9 VAL 26 HB 0.00 0.01 0.03 -0.04 2.12 2.13 2ksgA9 VAL 26 HG13 0.00 0.03 -0.02 -0.04 0.97 0.93 2ksgA9 VAL 26 HG23 0.00 -0.01 -0.01 -0.04 0.95 0.90 2ksgA9 GLU 27 H 0.00 0.33 -0.18 -0.55 8.60 8.21 2ksgA9 GLU 27 HA 0.00 0.03 0.17 -0.75 4.29 3.74 2ksgA9 GLU 27 HB2 0.00 -0.03 0.04 -0.04 2.09 2.06 2ksgA9 GLU 27 HB3 0.00 0.15 0.18 -0.04 1.99 2.28 2ksgA9 GLU 27 HG2 0.00 0.29 0.22 -0.04 2.34 2.82 2ksgA9 GLU 27 HG3 0.00 -0.08 0.04 -0.04 2.34 2.26 2ksgA9 ASP 28 H 0.00 0.25 -0.16 -0.55 8.40 7.94 2ksgA9 ASP 28 HA 0.00 0.08 0.42 -0.75 4.63 4.37 2ksgA9 ASP 28 HB2 0.00 0.03 0.10 -0.04 2.71 2.79 2ksgA9 ASP 28 HB3 0.00 0.06 0.05 -0.04 2.70 2.77 2ksgA9 LEU 29 H 0.00 0.20 -0.34 -0.55 8.37 7.69 2ksgA9 LEU 29 HA 0.00 0.07 0.45 -0.75 4.35 4.12 2ksgA9 LEU 29 HB2 0.00 0.10 0.20 -0.04 1.64 1.90 2ksgA9 LEU 29 HB3 0.00 -0.03 0.05 -0.04 1.64 1.62 2ksgA9 LEU 29 HG 0.00 0.10 0.12 -0.04 1.64 1.83 2ksgA9 LEU 29 HD13 0.00 -0.02 0.04 -0.04 0.93 0.91 2ksgA9 LEU 29 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 2ksgA9 GLU 30 H 0.00 0.68 0.03 -0.55 8.60 8.76 2ksgA9 GLU 30 HA 0.01 0.06 0.50 -0.75 4.29 4.10 2ksgA9 GLU 30 HB2 0.00 -0.03 0.12 -0.04 2.09 2.14 2ksgA9 GLU 30 HB3 0.00 -0.01 0.06 -0.04 1.99 2.01 2ksgA9 GLU 30 HG2 0.00 -0.06 -0.08 -0.04 2.34 2.16 2ksgA9 GLU 30 HG3 0.00 0.26 -0.01 -0.04 2.34 2.54 2ksgA9 SER 31 H 0.00 0.23 -0.64 -0.55 8.46 7.51 2ksgA9 SER 31 HA 0.00 0.08 0.51 -0.75 4.49 4.33 2ksgA9 SER 31 HB2 0.00 0.22 0.18 -0.04 3.95 4.31 2ksgA9 SER 31 HB3 0.00 0.07 0.19 -0.04 3.93 4.15 2ksgA9 VAL 32 H 0.00 0.36 -0.02 -0.55 8.24 8.03 2ksgA9 VAL 32 HA 0.00 0.08 0.43 -0.75 4.13 3.89 2ksgA9 VAL 32 HB 0.01 -0.05 0.14 -0.04 2.12 2.17 2ksgA9 VAL 32 HG13 0.00 0.02 0.08 -0.04 0.97 1.04 2ksgA9 VAL 32 HG23 0.01 0.05 0.02 -0.04 0.95 0.98 2ksgA9 GLY 33 H 0.01 0.15 -0.89 -0.55 8.43 7.15 2ksgA9 GLY 33 HA2 0.01 -0.02 0.35 -0.51 4.01 3.83 2ksgA9 GLY 33 HA3 0.01 0.14 0.28 -0.51 4.01 3.93 2ksgA9 LYS 34 H 0.01 0.47 -0.26 -0.55 8.42 8.08 2ksgA9 LYS 34 HA 0.02 0.04 0.36 -0.75 4.32 3.99 2ksgA9 LYS 34 HB2 0.00 0.16 0.14 -0.04 1.87 2.14 2ksgA9 LYS 34 HB3 0.00 -0.02 0.05 -0.04 1.79 1.78 2ksgA9 LYS 34 HG2 0.00 -0.02 0.06 -0.04 1.46 1.46 2ksgA9 LYS 34 HG3 0.01 -0.04 0.06 -0.04 1.46 1.46 2ksgA9 LYS 34 HD2 0.01 -0.06 0.04 -0.04 1.69 1.63 2ksgA9 LYS 34 HD3 0.01 0.10 0.14 -0.04 1.68 1.89 2ksgA9 LYS 34 HE2 0.00 0.22 0.22 -0.04 2.99 3.39 2ksgA9 LYS 34 HE3 0.00 -0.08 0.07 -0.04 2.99 2.94 2ksgA9 GLY 35 H 0.01 0.26 -0.49 -0.55 8.43 7.67 2ksgA9 GLY 35 HA2 0.02 0.19 0.91 -0.51 4.01 4.61 2ksgA9 GLY 35 HA3 0.01 0.05 0.31 -0.51 4.01 3.87 2ksgA9 ALA 36 H 0.02 0.72 0.22 -0.55 8.40 8.82 2ksgA9 ALA 36 HA 0.02 0.03 0.35 -0.75 4.34 3.99 2ksgA9 ALA 36 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 2ksgA9 VAL 37 H 0.03 0.54 -0.05 -0.55 8.24 8.21 2ksgA9 VAL 37 HA 0.01 0.03 0.39 -0.75 4.13 3.81 2ksgA9 VAL 37 HB 0.04 0.11 0.08 -0.04 2.12 2.31 2ksgA9 VAL 37 HG13 0.01 -0.01 -0.10 -0.04 0.97 0.83 2ksgA9 VAL 37 HG23 0.01 -0.01 0.07 -0.04 0.95 0.99 2ksgA9 HIS 38 H 0.12 0.22 -0.33 -0.55 8.41 7.87 2ksgA9 HIS 38 HA 0.00 0.05 0.44 -0.75 4.63 4.36 2ksgA9 HIS 38 HB2 0.00 0.05 0.10 -0.04 3.26 3.37 2ksgA9 HIS 38 HB3 0.00 0.11 0.09 -0.04 3.20 3.35 2ksgA9 HIS 38 HD2 0.00 -0.00 -0.17 -0.04 6.97 6.75 2ksgA9 HIS 38 HE1 0.00 -0.00 0.01 -0.04 7.75 7.71 2ksgA9 ASP 39 H 0.10 0.52 -0.19 -0.55 8.40 8.29 2ksgA9 ASP 39 HA 0.08 0.03 0.43 -0.75 4.63 4.41 2ksgA9 ASP 39 HB2 0.05 0.05 0.09 -0.04 2.71 2.85 2ksgA9 ASP 39 HB3 0.03 0.06 0.24 -0.04 2.70 2.99 2ksgA9 VAL 40 H 0.02 0.75 0.05 -0.55 8.24 8.50 2ksgA9 VAL 40 HA -0.00 -0.00 0.35 -0.75 4.13 3.72 2ksgA9 VAL 40 HB -0.00 0.07 0.13 -0.04 2.12 2.28 2ksgA9 VAL 40 HG13 -0.01 -0.01 -0.07 -0.04 0.97 0.85 2ksgA9 VAL 40 HG23 0.01 0.04 0.07 -0.04 0.95 1.03 2ksgA9 LYS 41 H -0.03 0.49 -0.24 -0.55 8.42 8.09 2ksgA9 LYS 41 HA -0.04 0.01 0.41 -0.75 4.32 3.94 2ksgA9 LYS 41 HB2 -0.07 0.01 0.13 -0.04 1.87 1.90 2ksgA9 LYS 41 HB3 -0.16 0.08 0.17 -0.04 1.79 1.84 2ksgA9 LYS 41 HG2 -0.07 -0.04 0.01 -0.04 1.46 1.33 2ksgA9 LYS 41 HG3 -0.09 -0.03 -0.01 -0.04 1.46 1.29 2ksgA9 LYS 41 HD2 -0.28 -0.02 -0.05 -0.04 1.69 1.30 2ksgA9 LYS 41 HD3 -0.18 0.07 -0.52 -0.04 1.68 1.02 2ksgA9 LYS 41 HE2 -0.08 -0.02 -0.04 -0.04 2.99 2.80 2ksgA9 LYS 41 HE3 -0.11 -0.01 -0.06 -0.04 2.99 2.77 2ksgA9 ASP 42 H -0.09 0.59 -0.17 -0.55 8.40 8.18 2ksgA9 ASP 42 HA -0.07 0.00 0.38 -0.75 4.63 4.19 2ksgA9 ASP 42 HB2 -0.06 0.08 0.17 -0.04 2.71 2.87 2ksgA9 ASP 42 HB3 0.02 0.08 0.19 -0.04 2.70 2.95 2ksgA9 VAL 43 H -0.01 0.60 -0.12 -0.55 8.24 8.16 2ksgA9 VAL 43 HA -0.00 0.01 0.46 -0.75 4.13 3.84 2ksgA9 VAL 43 HB -0.00 0.11 0.16 -0.04 2.12 2.35 2ksgA9 VAL 43 HG13 -0.00 -0.02 -0.07 -0.04 0.97 0.84 2ksgA9 VAL 43 HG23 0.01 0.07 0.02 -0.04 0.95 1.01 2ksgA9 LEU 44 H -0.02 0.57 -0.12 -0.55 8.37 8.26 2ksgA9 LEU 44 HA -0.01 0.00 0.35 -0.75 4.35 3.94 2ksgA9 LEU 44 HB2 -0.01 -0.03 0.09 -0.04 1.64 1.64 2ksgA9 LEU 44 HB3 -0.01 -0.05 0.10 -0.04 1.64 1.64 2ksgA9 LEU 44 HG -0.03 0.22 0.28 -0.04 1.64 2.07 2ksgA9 LEU 44 HD13 -0.02 -0.01 -0.18 -0.04 0.93 0.68 2ksgA9 LEU 44 HD23 -0.02 -0.04 -0.08 -0.04 0.89 0.71 2ksgA9 ASP 45 H -0.02 0.36 -0.29 -0.55 8.40 7.90 2ksgA9 ASP 45 HA -0.01 0.18 0.85 -0.75 4.63 4.88 2ksgA9 ASP 45 HB2 -0.02 -0.06 0.12 -0.04 2.71 2.71 2ksgA9 ASP 45 HB3 -0.03 -0.04 0.07 -0.04 2.70 2.67 2ksgA9 SER 46 H -0.01 0.15 -0.36 -0.55 8.46 7.70 2ksgA9 SER 46 HA -0.00 0.02 0.60 -0.75 4.49 4.35 2ksgA9 SER 46 HB2 -0.00 0.16 0.18 -0.04 3.95 4.24 2ksgA9 SER 46 HB3 -0.00 0.07 0.23 -0.04 3.93 4.19 2ksgA9 VAL 47 H -0.01 0.38 -0.03 -0.55 8.24 8.03 2ksgA9 VAL 47 HA -0.00 0.06 0.57 -0.75 4.13 4.00 2ksgA9 VAL 47 HB -0.00 -0.19 0.11 -0.04 2.12 1.99 2ksgA9 VAL 47 HG13 -0.00 0.02 0.01 -0.04 0.97 0.95 2ksgA9 VAL 47 HG23 -0.00 0.06 -0.04 -0.04 0.95 0.92 2ksgA9 LEU 48 H -0.00 0.03 0.05 -0.55 8.37 7.90 2ksgA9 LEU 48 HA -0.00 0.30 0.66 -0.75 4.35 4.55 2ksgA9 LEU 48 HB2 -0.00 -0.04 0.09 -0.04 1.64 1.65 2ksgA9 LEU 48 HB3 -0.00 -0.00 0.06 -0.04 1.64 1.66 2ksgA9 LEU 48 HG -0.00 0.10 -0.10 -0.04 1.64 1.60 2ksgA9 LEU 48 HD13 -0.00 -0.03 -0.08 -0.04 0.93 0.78 2ksgA9 LEU 48 HD23 -0.00 -0.01 0.00 -0.04 0.89 0.83