============================================================================= 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 1.436 8.206 8.523 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ksgA2 SER 1 HA 0.00 -0.07 0.23 -0.75 4.49 3.90 2ksgA2 SER 1 HB2 0.00 -0.00 0.14 -0.04 3.95 4.05 2ksgA2 SER 1 HB3 0.00 0.01 0.02 -0.04 3.93 3.92 2ksgA2 SER 2 H 0.00 0.18 0.17 -0.55 8.46 8.27 2ksgA2 SER 2 HA 0.00 0.19 0.42 -0.75 4.49 4.34 2ksgA2 SER 2 HB2 0.00 0.35 -0.13 -0.04 3.95 4.12 2ksgA2 SER 2 HB3 0.00 -0.23 0.03 -0.04 3.93 3.69 2ksgA2 LEU 3 H 0.00 0.26 0.16 -0.55 8.37 8.24 2ksgA2 LEU 3 HA 0.00 0.23 0.87 -0.75 4.35 4.70 2ksgA2 LEU 3 HB2 0.00 0.03 0.19 -0.04 1.64 1.81 2ksgA2 LEU 3 HB3 0.00 0.08 0.06 -0.04 1.64 1.75 2ksgA2 LEU 3 HG 0.00 -0.04 0.10 -0.04 1.64 1.65 2ksgA2 LEU 3 HD13 0.00 0.01 -0.14 -0.04 0.93 0.76 2ksgA2 LEU 3 HD23 0.00 0.03 0.01 -0.04 0.89 0.89 2ksgA2 LEU 4 H 0.00 0.03 -0.21 -0.55 8.37 7.64 2ksgA2 LEU 4 HA 0.00 0.22 0.67 -0.75 4.35 4.48 2ksgA2 LEU 4 HB2 0.00 -0.00 0.07 -0.04 1.64 1.67 2ksgA2 LEU 4 HB3 0.00 -0.01 0.11 -0.04 1.64 1.71 2ksgA2 LEU 4 HG 0.00 0.02 0.03 -0.04 1.64 1.65 2ksgA2 LEU 4 HD13 0.00 0.02 -0.01 -0.04 0.93 0.90 2ksgA2 LEU 4 HD23 0.00 0.01 -0.18 -0.04 0.89 0.68 2ksgA2 GLU 5 H 0.00 0.04 0.03 -0.55 8.60 8.12 2ksgA2 GLU 5 HA 0.00 0.18 0.38 -0.75 4.29 4.09 2ksgA2 GLU 5 HB2 0.00 0.08 0.03 -0.04 2.09 2.16 2ksgA2 GLU 5 HB3 0.00 0.02 0.06 -0.04 1.99 2.02 2ksgA2 GLU 5 HG2 0.00 0.04 -0.11 -0.04 2.34 2.23 2ksgA2 GLU 5 HG3 0.00 0.11 -0.02 -0.04 2.34 2.38 2ksgA2 LYS 6 H 0.00 -0.06 -0.15 -0.55 8.42 7.65 2ksgA2 LYS 6 HA 0.00 0.26 0.75 -0.75 4.32 4.57 2ksgA2 LYS 6 HB2 0.00 0.05 0.03 -0.04 1.87 1.92 2ksgA2 LYS 6 HB3 0.00 0.04 0.06 -0.04 1.79 1.85 2ksgA2 LYS 6 HG2 0.00 0.07 -0.10 -0.04 1.46 1.39 2ksgA2 LYS 6 HG3 0.00 -0.11 -0.16 -0.04 1.46 1.15 2ksgA2 LYS 6 HD2 0.00 0.02 -0.02 -0.04 1.69 1.65 2ksgA2 LYS 6 HD3 0.00 -0.01 0.01 -0.04 1.68 1.63 2ksgA2 LYS 6 HE2 0.00 0.01 -0.00 -0.04 2.99 2.95 2ksgA2 LYS 6 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 2ksgA2 GLY 7 H 0.00 -0.19 -0.65 -0.55 8.43 7.04 2ksgA2 GLY 7 HA2 0.00 0.12 0.52 -0.51 4.01 4.14 2ksgA2 GLY 7 HA3 0.00 0.17 0.31 -0.51 4.01 3.98 2ksgA2 LEU 8 H 0.00 0.25 -0.13 -0.55 8.37 7.95 2ksgA2 LEU 8 HA 0.00 0.09 0.72 -0.75 4.35 4.40 2ksgA2 LEU 8 HB2 0.00 0.20 0.23 -0.04 1.64 2.03 2ksgA2 LEU 8 HB3 0.00 -0.17 0.06 -0.04 1.64 1.48 2ksgA2 LEU 8 HG 0.00 0.01 0.06 -0.04 1.64 1.66 2ksgA2 LEU 8 HD13 0.00 0.01 0.03 -0.04 0.93 0.92 2ksgA2 LEU 8 HD23 0.00 -0.01 0.06 -0.04 0.89 0.90 2ksgA2 ASP 9 H 0.00 0.30 0.19 -0.55 8.40 8.35 2ksgA2 ASP 9 HA 0.00 0.18 0.40 -0.75 4.63 4.46 2ksgA2 ASP 9 HB2 0.00 0.14 0.10 -0.04 2.71 2.91 2ksgA2 ASP 9 HB3 0.00 0.00 0.07 -0.04 2.70 2.73 2ksgA2 GLY 10 H 0.00 0.09 -0.37 -0.55 8.43 7.60 2ksgA2 GLY 10 HA2 0.00 0.07 0.38 -0.51 4.01 3.95 2ksgA2 GLY 10 HA3 0.00 0.11 0.23 -0.51 4.01 3.84 2ksgA2 ALA 11 H 0.00 0.40 -0.49 -0.55 8.40 7.77 2ksgA2 ALA 11 HA 0.00 0.07 0.44 -0.75 4.34 4.10 2ksgA2 ALA 11 HB3 0.00 0.05 0.09 -0.04 1.41 1.50 2ksgA2 LYS 12 H 0.00 0.37 -0.36 -0.55 8.42 7.88 2ksgA2 LYS 12 HA 0.00 0.15 0.74 -0.75 4.32 4.45 2ksgA2 LYS 12 HB2 0.00 0.10 0.14 -0.04 1.87 2.07 2ksgA2 LYS 12 HB3 0.00 -0.03 0.08 -0.04 1.79 1.80 2ksgA2 LYS 12 HG2 0.00 -0.01 0.05 -0.04 1.46 1.46 2ksgA2 LYS 12 HG3 0.00 0.01 0.04 -0.04 1.46 1.47 2ksgA2 LYS 12 HD2 0.00 -0.02 0.01 -0.04 1.69 1.63 2ksgA2 LYS 12 HD3 0.00 0.01 -0.18 -0.04 1.68 1.47 2ksgA2 LYS 12 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 2ksgA2 LYS 12 HE3 0.00 0.16 -0.01 -0.04 2.99 3.10 2ksgA2 LYS 13 H 0.00 0.49 0.08 -0.55 8.42 8.43 2ksgA2 LYS 13 HA 0.00 0.05 0.33 -0.75 4.32 3.95 2ksgA2 LYS 13 HB2 0.00 0.01 0.04 -0.04 1.87 1.88 2ksgA2 LYS 13 HB3 0.00 0.02 0.04 -0.04 1.79 1.82 2ksgA2 LYS 13 HG2 0.00 -0.02 -0.03 -0.04 1.46 1.37 2ksgA2 LYS 13 HG3 0.00 -0.01 -0.11 -0.04 1.46 1.30 2ksgA2 LYS 13 HD2 0.00 -0.00 -0.04 -0.04 1.69 1.61 2ksgA2 LYS 13 HD3 0.00 -0.03 0.00 -0.04 1.68 1.61 2ksgA2 LYS 13 HE2 0.00 -0.04 0.02 -0.04 2.99 2.93 2ksgA2 LYS 13 HE3 0.00 -0.04 0.06 -0.04 2.99 2.97 2ksgA2 ALA 14 H 0.00 0.30 -0.60 -0.55 8.40 7.56 2ksgA2 ALA 14 HA 0.00 0.04 0.39 -0.75 4.34 4.02 2ksgA2 ALA 14 HB3 0.00 0.06 0.03 -0.04 1.41 1.46 2ksgA2 VAL 15 H 0.00 0.36 -0.55 -0.55 8.24 7.50 2ksgA2 VAL 15 HA 0.00 0.15 0.85 -0.75 4.13 4.37 2ksgA2 VAL 15 HB 0.00 0.10 0.19 -0.04 2.12 2.37 2ksgA2 VAL 15 HG13 0.00 -0.02 -0.04 -0.04 0.97 0.87 2ksgA2 VAL 15 HG23 0.00 0.02 0.01 -0.04 0.95 0.94 2ksgA2 GLY 16 H 0.00 0.51 0.12 -0.55 8.43 8.51 2ksgA2 GLY 16 HA2 0.00 -0.00 0.49 -0.51 4.01 3.98 2ksgA2 GLY 16 HA3 0.00 0.04 0.39 -0.51 4.01 3.94 2ksgA2 GLY 17 H 0.00 0.23 -0.99 -0.55 8.43 7.12 2ksgA2 GLY 17 HA2 0.00 0.19 0.97 -0.51 4.01 4.66 2ksgA2 GLY 17 HA3 0.00 0.14 0.25 -0.51 4.01 3.90 2ksgA2 LEU 18 H 0.00 0.22 0.10 -0.55 8.37 8.14 2ksgA2 LEU 18 HA 0.00 0.25 0.85 -0.75 4.35 4.69 2ksgA2 LEU 18 HB2 0.00 -0.00 0.14 -0.04 1.64 1.74 2ksgA2 LEU 18 HB3 0.00 0.02 0.05 -0.04 1.64 1.67 2ksgA2 LEU 18 HG 0.00 -0.03 -0.24 -0.04 1.64 1.34 2ksgA2 LEU 18 HD13 0.00 -0.00 0.01 -0.04 0.93 0.90 2ksgA2 LEU 18 HD23 0.00 -0.02 0.13 -0.04 0.89 0.96 2ksgA2 GLY 19 H 0.00 0.13 -0.01 -0.55 8.43 8.01 2ksgA2 GLY 19 HA2 0.00 0.04 0.41 -0.51 4.01 3.95 2ksgA2 GLY 19 HA3 0.00 0.10 0.32 -0.51 4.01 3.91 2ksgA2 LYS 20 H 0.00 0.15 -0.22 -0.55 8.42 7.79 2ksgA2 LYS 20 HA 0.00 -0.01 0.40 -0.75 4.32 3.95 2ksgA2 LYS 20 HB2 0.00 0.04 -0.02 -0.04 1.87 1.85 2ksgA2 LYS 20 HB3 0.00 0.02 0.05 -0.04 1.79 1.82 2ksgA2 LYS 20 HG2 0.00 0.06 -0.01 -0.04 1.46 1.47 2ksgA2 LYS 20 HG3 0.00 -0.10 -0.12 -0.04 1.46 1.20 2ksgA2 LYS 20 HD2 0.00 0.17 0.02 -0.04 1.69 1.85 2ksgA2 LYS 20 HD3 0.00 -0.07 0.03 -0.04 1.68 1.59 2ksgA2 LYS 20 HE2 0.00 -0.04 -0.11 -0.04 2.99 2.80 2ksgA2 LYS 20 HE3 0.00 0.01 -0.02 -0.04 2.99 2.95 2ksgA2 LEU 21 H 0.00 0.13 0.20 -0.55 8.37 8.15 2ksgA2 LEU 21 HA 0.00 -0.01 0.36 -0.75 4.35 3.95 2ksgA2 LEU 21 HB2 0.00 0.32 0.06 -0.04 1.64 1.98 2ksgA2 LEU 21 HB3 0.00 0.00 0.04 -0.04 1.64 1.64 2ksgA2 LEU 21 HG 0.00 -0.08 -0.28 -0.04 1.64 1.23 2ksgA2 LEU 21 HD13 0.00 0.02 -0.06 -0.04 0.93 0.85 2ksgA2 LEU 21 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 2ksgA2 GLY 22 H 0.00 0.43 -1.34 -0.55 8.43 6.97 2ksgA2 GLY 22 HA2 0.00 0.03 0.44 -0.51 4.01 3.97 2ksgA2 GLY 22 HA3 0.00 0.42 0.34 -0.51 4.01 4.27 2ksgA2 LYS 23 H 0.00 0.57 0.06 -0.55 8.42 8.49 2ksgA2 LYS 23 HA 0.00 0.20 0.85 -0.75 4.32 4.62 2ksgA2 LYS 23 HB2 0.00 -0.05 0.12 -0.04 1.87 1.91 2ksgA2 LYS 23 HB3 0.00 0.05 0.08 -0.04 1.79 1.88 2ksgA2 LYS 23 HG2 0.00 -0.01 0.01 -0.04 1.46 1.42 2ksgA2 LYS 23 HG3 0.00 0.34 0.14 -0.04 1.46 1.90 2ksgA2 LYS 23 HD2 0.00 -0.02 -0.58 -0.04 1.69 1.04 2ksgA2 LYS 23 HD3 0.00 -0.03 -0.15 -0.04 1.68 1.46 2ksgA2 LYS 23 HE2 0.00 0.02 -0.07 -0.04 2.99 2.90 2ksgA2 LYS 23 HE3 0.00 -0.01 -0.09 -0.04 2.99 2.85 2ksgA2 ASP 24 H 0.00 0.13 -0.42 -0.55 8.40 7.56 2ksgA2 ASP 24 HA 0.00 0.05 0.26 -0.75 4.63 4.19 2ksgA2 ASP 24 HB2 0.00 0.02 0.11 -0.04 2.71 2.80 2ksgA2 ASP 24 HB3 0.00 0.07 0.12 -0.04 2.70 2.85 2ksgA2 ALA 25 H 0.00 0.20 -0.88 -0.55 8.40 7.17 2ksgA2 ALA 25 HA 0.00 0.13 0.55 -0.75 4.34 4.26 2ksgA2 ALA 25 HB3 0.00 0.05 0.05 -0.04 1.41 1.47 2ksgA2 VAL 26 H 0.00 0.43 -0.05 -0.55 8.24 8.07 2ksgA2 VAL 26 HA 0.00 0.12 0.55 -0.75 4.13 4.05 2ksgA2 VAL 26 HB 0.00 0.07 0.13 -0.04 2.12 2.28 2ksgA2 VAL 26 HG13 0.00 0.11 0.01 -0.04 0.97 1.06 2ksgA2 VAL 26 HG23 0.01 -0.03 0.10 -0.04 0.95 0.99 2ksgA2 GLU 27 H 0.00 0.22 -0.44 -0.55 8.60 7.84 2ksgA2 GLU 27 HA 0.00 0.02 0.30 -0.75 4.29 3.86 2ksgA2 GLU 27 HB2 0.00 0.22 0.00 -0.04 2.09 2.27 2ksgA2 GLU 27 HB3 0.00 0.02 0.06 -0.04 1.99 2.03 2ksgA2 GLU 27 HG2 0.00 0.08 0.02 -0.04 2.34 2.40 2ksgA2 GLU 27 HG3 0.00 -0.02 -0.03 -0.04 2.34 2.24 2ksgA2 ASP 28 H 0.00 0.22 -0.78 -0.55 8.40 7.29 2ksgA2 ASP 28 HA 0.00 0.14 0.59 -0.75 4.63 4.60 2ksgA2 ASP 28 HB2 0.00 0.04 0.08 -0.04 2.71 2.80 2ksgA2 ASP 28 HB3 0.00 0.14 0.09 -0.04 2.70 2.89 2ksgA2 LEU 29 H 0.00 0.28 -0.16 -0.55 8.37 7.95 2ksgA2 LEU 29 HA 0.01 0.24 0.80 -0.75 4.35 4.64 2ksgA2 LEU 29 HB2 0.01 0.07 0.06 -0.04 1.64 1.73 2ksgA2 LEU 29 HB3 0.01 0.02 0.19 -0.04 1.64 1.82 2ksgA2 LEU 29 HG 0.01 -0.15 -0.08 -0.04 1.64 1.38 2ksgA2 LEU 29 HD13 0.01 0.03 0.06 -0.04 0.93 0.98 2ksgA2 LEU 29 HD23 0.01 0.01 0.01 -0.04 0.89 0.88 2ksgA2 GLU 30 H 0.01 0.67 0.20 -0.55 8.60 8.94 2ksgA2 GLU 30 HA 0.01 -0.20 0.55 -0.75 4.29 3.89 2ksgA2 GLU 30 HB2 0.01 0.16 0.07 -0.04 2.09 2.29 2ksgA2 GLU 30 HB3 0.01 -0.01 0.22 -0.04 1.99 2.16 2ksgA2 GLU 30 HG2 0.01 0.16 0.14 -0.04 2.34 2.61 2ksgA2 GLU 30 HG3 0.01 0.07 0.08 -0.04 2.34 2.46 2ksgA2 SER 31 H 0.00 0.14 -1.00 -0.55 8.46 7.05 2ksgA2 SER 31 HA 0.00 0.10 0.51 -0.75 4.49 4.35 2ksgA2 SER 31 HB2 0.00 -0.00 -0.01 -0.04 3.95 3.90 2ksgA2 SER 31 HB3 0.00 0.17 0.05 -0.04 3.93 4.11 2ksgA2 VAL 32 H 0.01 0.25 -0.17 -0.55 8.24 7.78 2ksgA2 VAL 32 HA 0.00 0.20 0.70 -0.75 4.13 4.28 2ksgA2 VAL 32 HB 0.01 0.03 0.07 -0.04 2.12 2.18 2ksgA2 VAL 32 HG13 0.00 0.00 -0.04 -0.04 0.97 0.90 2ksgA2 VAL 32 HG23 0.01 0.05 -0.12 -0.04 0.95 0.85 2ksgA2 GLY 33 H 0.01 -0.04 -0.48 -0.55 8.43 7.37 2ksgA2 GLY 33 HA2 0.00 -0.12 0.32 -0.51 4.01 3.70 2ksgA2 GLY 33 HA3 -0.01 0.22 0.61 -0.51 4.01 4.32 2ksgA2 LYS 34 H 0.02 -0.07 0.11 -0.55 8.42 7.93 2ksgA2 LYS 34 HA 0.06 0.32 0.69 -0.75 4.32 4.64 2ksgA2 LYS 34 HB2 0.02 0.14 -0.01 -0.04 1.87 1.99 2ksgA2 LYS 34 HB3 0.03 -0.22 0.12 -0.04 1.79 1.68 2ksgA2 LYS 34 HG2 0.02 0.01 -0.02 -0.04 1.46 1.42 2ksgA2 LYS 34 HG3 0.03 0.01 -0.19 -0.04 1.46 1.27 2ksgA2 LYS 34 HD2 0.03 0.04 -0.02 -0.04 1.69 1.70 2ksgA2 LYS 34 HD3 0.02 0.01 -0.01 -0.04 1.68 1.66 2ksgA2 LYS 34 HE2 0.06 0.01 0.08 -0.04 2.99 3.11 2ksgA2 LYS 34 HE3 0.03 0.03 0.01 -0.04 2.99 3.02 2ksgA2 GLY 35 H 0.04 0.01 0.18 -0.55 8.43 8.11 2ksgA2 GLY 35 HA2 0.12 0.32 0.89 -0.51 4.01 4.83 2ksgA2 GLY 35 HA3 0.05 0.11 0.32 -0.51 4.01 3.98 2ksgA2 ALA 36 H 0.03 -0.04 0.12 -0.55 8.40 7.96 2ksgA2 ALA 36 HA 0.02 0.12 0.36 -0.75 4.34 4.09 2ksgA2 ALA 36 HB3 0.01 0.04 0.11 -0.04 1.41 1.53 2ksgA2 VAL 37 H -0.01 0.04 -0.26 -0.55 8.24 7.46 2ksgA2 VAL 37 HA -0.05 0.09 0.23 -0.75 4.13 3.65 2ksgA2 VAL 37 HB -0.07 -0.01 0.02 -0.04 2.12 2.02 2ksgA2 VAL 37 HG13 -0.22 0.00 -0.30 -0.04 0.97 0.41 2ksgA2 VAL 37 HG23 -0.14 0.02 -0.01 -0.04 0.95 0.78 2ksgA2 HIS 38 H 0.06 0.05 -0.89 -0.55 8.41 7.09 2ksgA2 HIS 38 HA 0.00 0.17 0.76 -0.75 4.63 4.81 2ksgA2 HIS 38 HB2 0.00 0.07 0.15 -0.04 3.26 3.44 2ksgA2 HIS 38 HB3 0.00 -0.00 0.01 -0.04 3.20 3.17 2ksgA2 HIS 38 HD2 0.00 0.32 0.05 -0.04 6.97 7.29 2ksgA2 HIS 38 HE1 0.00 -0.00 -0.02 -0.04 7.75 7.68 2ksgA2 ASP 39 H 0.10 0.76 0.20 -0.55 8.40 8.92 2ksgA2 ASP 39 HA 0.05 0.03 0.27 -0.75 4.63 4.22 2ksgA2 ASP 39 HB2 0.04 0.04 0.12 -0.04 2.71 2.87 2ksgA2 ASP 39 HB3 0.03 -0.01 0.11 -0.04 2.70 2.79 2ksgA2 VAL 40 H 0.02 0.52 -0.22 -0.55 8.24 8.01 2ksgA2 VAL 40 HA 0.01 0.03 0.30 -0.75 4.13 3.71 2ksgA2 VAL 40 HB -0.00 -0.01 0.03 -0.04 2.12 2.10 2ksgA2 VAL 40 HG13 0.00 0.02 0.02 -0.04 0.97 0.98 2ksgA2 VAL 40 HG23 -0.01 0.03 -0.14 -0.04 0.95 0.79 2ksgA2 LYS 41 H 0.02 0.37 -0.37 -0.55 8.42 7.87 2ksgA2 LYS 41 HA 0.01 0.17 0.92 -0.75 4.32 4.66 2ksgA2 LYS 41 HB2 0.01 -0.05 0.07 -0.04 1.87 1.86 2ksgA2 LYS 41 HB3 -0.01 0.02 0.05 -0.04 1.79 1.81 2ksgA2 LYS 41 HG2 -0.00 0.17 0.22 -0.04 1.46 1.80 2ksgA2 LYS 41 HG3 0.04 0.01 0.11 -0.04 1.46 1.58 2ksgA2 LYS 41 HD2 -0.01 -0.01 0.04 -0.04 1.69 1.66 2ksgA2 LYS 41 HD3 0.01 -0.00 0.06 -0.04 1.68 1.71 2ksgA2 LYS 41 HE2 0.02 -0.05 -0.06 -0.04 2.99 2.86 2ksgA2 LYS 41 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.96 2ksgA2 ASP 42 H 0.04 0.67 0.11 -0.55 8.40 8.67 2ksgA2 ASP 42 HA 0.03 -0.06 0.23 -0.75 4.63 4.07 2ksgA2 ASP 42 HB2 0.04 0.01 0.01 -0.04 2.71 2.73 2ksgA2 ASP 42 HB3 0.02 0.09 0.03 -0.04 2.70 2.81 2ksgA2 VAL 43 H 0.02 0.35 -0.39 -0.55 8.24 7.67 2ksgA2 VAL 43 HA 0.01 0.06 0.46 -0.75 4.13 3.91 2ksgA2 VAL 43 HB 0.01 0.03 0.03 -0.04 2.12 2.15 2ksgA2 VAL 43 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.84 2ksgA2 VAL 43 HG23 0.01 0.09 0.05 -0.04 0.95 1.05 2ksgA2 LEU 44 H 0.01 0.27 -0.13 -0.55 8.37 7.96 2ksgA2 LEU 44 HA 0.01 0.13 0.60 -0.75 4.35 4.34 2ksgA2 LEU 44 HB2 0.01 0.07 0.12 -0.04 1.64 1.79 2ksgA2 LEU 44 HB3 0.00 -0.02 0.06 -0.04 1.64 1.64 2ksgA2 LEU 44 HG 0.00 -0.02 0.01 -0.04 1.64 1.59 2ksgA2 LEU 44 HD13 0.00 -0.00 0.03 -0.04 0.93 0.92 2ksgA2 LEU 44 HD23 0.00 0.01 -0.05 -0.04 0.89 0.80 2ksgA2 ASP 45 H 0.01 0.63 0.06 -0.55 8.40 8.56 2ksgA2 ASP 45 HA 0.01 0.07 0.43 -0.75 4.63 4.38 2ksgA2 ASP 45 HB2 0.01 0.01 -0.03 -0.04 2.71 2.67 2ksgA2 ASP 45 HB3 0.02 -0.10 -0.10 -0.04 2.70 2.48 2ksgA2 SER 46 H 0.01 0.39 -0.37 -0.55 8.46 7.95 2ksgA2 SER 46 HA 0.01 0.10 0.19 -0.75 4.49 4.04 2ksgA2 SER 46 HB2 0.00 0.07 -0.22 -0.04 3.95 3.76 2ksgA2 SER 46 HB3 0.01 0.18 -0.13 -0.04 3.93 3.94 2ksgA2 VAL 47 H 0.01 0.03 -0.31 -0.55 8.24 7.43 2ksgA2 VAL 47 HA 0.01 0.07 0.58 -0.75 4.13 4.03 2ksgA2 VAL 47 HB 0.02 0.05 -0.03 -0.04 2.12 2.11 2ksgA2 VAL 47 HG13 0.03 -0.02 0.02 -0.04 0.97 0.96 2ksgA2 VAL 47 HG23 0.01 0.00 -0.10 -0.04 0.95 0.82 2ksgA2 LEU 48 H 0.00 0.14 0.11 -0.55 8.37 8.08 2ksgA2 LEU 48 HA -0.01 0.21 0.62 -0.75 4.35 4.43 2ksgA2 LEU 48 HB2 -0.00 -0.02 0.04 -0.04 1.64 1.61 2ksgA2 LEU 48 HB3 -0.00 0.07 -0.17 -0.04 1.64 1.50 2ksgA2 LEU 48 HG 0.00 0.03 0.08 -0.04 1.64 1.71 2ksgA2 LEU 48 HD13 -0.00 -0.01 0.03 -0.04 0.93 0.90 2ksgA2 LEU 48 HD23 0.00 0.01 -0.05 -0.04 0.89 0.82