============================================================================= 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 2.804 10.210 8.455 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ksgA4 SER 1 HA 0.00 -0.08 0.22 -0.75 4.49 3.88 2ksgA4 SER 1 HB2 0.00 -0.04 0.09 -0.04 3.95 3.96 2ksgA4 SER 1 HB3 0.00 0.03 -0.05 -0.04 3.93 3.87 2ksgA4 SER 2 H 0.00 0.10 0.09 -0.55 8.46 8.11 2ksgA4 SER 2 HA 0.00 0.15 0.91 -0.75 4.49 4.79 2ksgA4 SER 2 HB2 0.00 -0.01 -0.02 -0.04 3.95 3.88 2ksgA4 SER 2 HB3 0.00 -0.03 0.05 -0.04 3.93 3.91 2ksgA4 LEU 3 H 0.00 0.37 0.25 -0.55 8.37 8.45 2ksgA4 LEU 3 HA 0.00 0.21 0.68 -0.75 4.35 4.49 2ksgA4 LEU 3 HB2 0.00 -0.12 0.22 -0.04 1.64 1.70 2ksgA4 LEU 3 HB3 0.00 -0.00 0.05 -0.04 1.64 1.64 2ksgA4 LEU 3 HG 0.00 0.04 0.04 -0.04 1.64 1.68 2ksgA4 LEU 3 HD13 0.00 -0.03 -0.01 -0.04 0.93 0.85 2ksgA4 LEU 3 HD23 0.00 0.04 -0.11 -0.04 0.89 0.77 2ksgA4 LEU 4 H 0.00 0.29 0.04 -0.55 8.37 8.15 2ksgA4 LEU 4 HA 0.00 0.21 0.38 -0.75 4.35 4.18 2ksgA4 LEU 4 HB2 0.00 0.34 -0.28 -0.04 1.64 1.66 2ksgA4 LEU 4 HB3 0.00 -0.30 -0.09 -0.04 1.64 1.21 2ksgA4 LEU 4 HG 0.00 -0.35 0.20 -0.04 1.64 1.45 2ksgA4 LEU 4 HD13 0.00 0.07 0.10 -0.04 0.93 1.06 2ksgA4 LEU 4 HD23 0.00 0.03 0.02 -0.04 0.89 0.90 2ksgA4 GLU 5 H 0.00 0.23 0.11 -0.55 8.60 8.40 2ksgA4 GLU 5 HA 0.00 0.17 0.49 -0.75 4.29 4.19 2ksgA4 GLU 5 HB2 0.00 0.08 0.03 -0.04 2.09 2.16 2ksgA4 GLU 5 HB3 0.00 0.06 0.11 -0.04 1.99 2.11 2ksgA4 GLU 5 HG2 0.00 -0.02 0.12 -0.04 2.34 2.40 2ksgA4 GLU 5 HG3 0.00 -0.03 -0.03 -0.04 2.34 2.24 2ksgA4 LYS 6 H 0.00 0.08 -0.12 -0.55 8.42 7.82 2ksgA4 LYS 6 HA 0.00 0.23 0.50 -0.75 4.32 4.29 2ksgA4 LYS 6 HB2 0.00 0.04 0.04 -0.04 1.87 1.91 2ksgA4 LYS 6 HB3 0.00 0.01 -0.00 -0.04 1.79 1.75 2ksgA4 LYS 6 HG2 0.00 -0.04 0.02 -0.04 1.46 1.41 2ksgA4 LYS 6 HG3 0.00 0.03 -0.03 -0.04 1.46 1.42 2ksgA4 LYS 6 HD2 0.00 0.07 -0.16 -0.04 1.69 1.56 2ksgA4 LYS 6 HD3 0.00 -0.07 -0.40 -0.04 1.68 1.16 2ksgA4 LYS 6 HE2 0.00 -0.19 -0.12 -0.04 2.99 2.63 2ksgA4 LYS 6 HE3 0.00 -0.03 -0.28 -0.04 2.99 2.64 2ksgA4 GLY 7 H 0.00 -0.05 -0.52 -0.55 8.43 7.31 2ksgA4 GLY 7 HA2 0.00 0.14 0.60 -0.51 4.01 4.25 2ksgA4 GLY 7 HA3 0.00 0.02 0.31 -0.51 4.01 3.84 2ksgA4 LEU 8 H 0.00 0.33 -0.97 -0.55 8.37 7.18 2ksgA4 LEU 8 HA 0.00 0.14 0.71 -0.75 4.35 4.45 2ksgA4 LEU 8 HB2 0.00 0.12 0.05 -0.04 1.64 1.77 2ksgA4 LEU 8 HB3 0.00 0.02 0.06 -0.04 1.64 1.68 2ksgA4 LEU 8 HG 0.00 -0.02 0.10 -0.04 1.64 1.68 2ksgA4 LEU 8 HD13 0.00 -0.00 0.00 -0.04 0.93 0.89 2ksgA4 LEU 8 HD23 0.00 -0.00 0.04 -0.04 0.89 0.88 2ksgA4 ASP 9 H 0.00 0.14 -0.74 -0.55 8.40 7.25 2ksgA4 ASP 9 HA -0.00 -0.07 0.32 -0.75 4.63 4.13 2ksgA4 ASP 9 HB2 -0.00 -0.02 0.09 -0.04 2.71 2.74 2ksgA4 ASP 9 HB3 0.00 0.15 0.06 -0.04 2.70 2.87 2ksgA4 GLY 10 H 0.00 0.17 -0.18 -0.55 8.43 7.88 2ksgA4 GLY 10 HA2 0.00 0.13 0.30 -0.51 4.01 3.92 2ksgA4 GLY 10 HA3 -0.00 0.23 0.95 -0.51 4.01 4.68 2ksgA4 ALA 11 H -0.00 0.03 -0.07 -0.55 8.40 7.82 2ksgA4 ALA 11 HA -0.00 0.16 0.50 -0.75 4.34 4.25 2ksgA4 ALA 11 HB3 -0.00 0.07 -0.04 -0.04 1.41 1.41 2ksgA4 LYS 12 H -0.00 -0.16 0.08 -0.55 8.42 7.78 2ksgA4 LYS 12 HA -0.00 0.38 1.00 -0.75 4.32 4.94 2ksgA4 LYS 12 HB2 -0.00 0.08 0.07 -0.04 1.87 1.97 2ksgA4 LYS 12 HB3 -0.00 0.10 0.00 -0.04 1.79 1.86 2ksgA4 LYS 12 HG2 -0.00 -0.36 0.03 -0.04 1.46 1.09 2ksgA4 LYS 12 HG3 -0.00 0.08 0.02 -0.04 1.46 1.52 2ksgA4 LYS 12 HD2 -0.00 -0.29 0.03 -0.04 1.69 1.39 2ksgA4 LYS 12 HD3 -0.00 0.07 0.10 -0.04 1.68 1.81 2ksgA4 LYS 12 HE2 -0.00 0.01 0.03 -0.04 2.99 2.99 2ksgA4 LYS 12 HE3 -0.00 0.04 -0.02 -0.04 2.99 2.96 2ksgA4 LYS 13 H -0.00 -0.14 0.05 -0.55 8.42 7.78 2ksgA4 LYS 13 HA -0.00 -0.03 0.27 -0.75 4.32 3.81 2ksgA4 LYS 13 HB2 -0.00 0.04 -0.25 -0.04 1.87 1.62 2ksgA4 LYS 13 HB3 -0.00 0.25 0.05 -0.04 1.79 2.05 2ksgA4 LYS 13 HG2 -0.00 0.09 0.01 -0.04 1.46 1.53 2ksgA4 LYS 13 HG3 -0.00 -0.05 0.16 -0.04 1.46 1.53 2ksgA4 LYS 13 HD2 -0.00 -0.17 0.01 -0.04 1.69 1.49 2ksgA4 LYS 13 HD3 0.00 0.06 -0.02 -0.04 1.68 1.68 2ksgA4 LYS 13 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.93 2ksgA4 LYS 13 HE3 0.00 0.00 -0.02 -0.04 2.99 2.93 2ksgA4 ALA 14 H -0.00 -0.06 -0.18 -0.55 8.40 7.62 2ksgA4 ALA 14 HA -0.00 0.31 0.45 -0.75 4.34 4.34 2ksgA4 ALA 14 HB3 -0.00 0.01 0.08 -0.04 1.41 1.46 2ksgA4 VAL 15 H -0.00 0.44 -0.79 -0.55 8.24 7.34 2ksgA4 VAL 15 HA -0.00 0.08 0.18 -0.75 4.13 3.63 2ksgA4 VAL 15 HB -0.00 0.16 0.05 -0.04 2.12 2.29 2ksgA4 VAL 15 HG13 -0.00 -0.01 -0.02 -0.04 0.97 0.90 2ksgA4 VAL 15 HG23 -0.00 0.00 -0.22 -0.04 0.95 0.69 2ksgA4 GLY 16 H -0.00 -0.13 -0.61 -0.55 8.43 7.15 2ksgA4 GLY 16 HA2 -0.00 -0.12 0.32 -0.51 4.01 3.70 2ksgA4 GLY 16 HA3 -0.00 0.28 0.72 -0.51 4.01 4.50 2ksgA4 GLY 17 H -0.00 0.03 0.05 -0.55 8.43 7.96 2ksgA4 GLY 17 HA2 -0.00 0.15 0.25 -0.51 4.01 3.90 2ksgA4 GLY 17 HA3 -0.00 0.08 0.32 -0.51 4.01 3.90 2ksgA4 LEU 18 H -0.00 -0.01 -0.46 -0.55 8.37 7.35 2ksgA4 LEU 18 HA -0.00 0.15 0.48 -0.75 4.35 4.22 2ksgA4 LEU 18 HB2 0.00 -0.01 -0.06 -0.04 1.64 1.52 2ksgA4 LEU 18 HB3 -0.00 0.05 0.12 -0.04 1.64 1.77 2ksgA4 LEU 18 HG -0.00 -0.13 -0.07 -0.04 1.64 1.41 2ksgA4 LEU 18 HD13 0.00 0.02 -0.02 -0.04 0.93 0.88 2ksgA4 LEU 18 HD23 -0.00 0.01 -0.05 -0.04 0.89 0.81 2ksgA4 GLY 19 H -0.00 0.30 -0.44 -0.55 8.43 7.73 2ksgA4 GLY 19 HA2 0.00 0.19 0.88 -0.51 4.01 4.57 2ksgA4 GLY 19 HA3 0.00 -0.00 0.27 -0.51 4.01 3.77 2ksgA4 LYS 20 H -0.00 0.77 0.17 -0.55 8.42 8.81 2ksgA4 LYS 20 HA -0.00 0.11 0.30 -0.75 4.32 3.98 2ksgA4 LYS 20 HB2 -0.00 0.09 -0.14 -0.04 1.87 1.77 2ksgA4 LYS 20 HB3 -0.00 -0.05 0.06 -0.04 1.79 1.76 2ksgA4 LYS 20 HG2 -0.00 0.02 -0.03 -0.04 1.46 1.41 2ksgA4 LYS 20 HG3 -0.00 0.08 -0.03 -0.04 1.46 1.47 2ksgA4 LYS 20 HD2 -0.00 0.01 0.01 -0.04 1.69 1.67 2ksgA4 LYS 20 HD3 -0.00 0.04 -0.02 -0.04 1.68 1.65 2ksgA4 LYS 20 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.96 2ksgA4 LYS 20 HE3 -0.00 -0.07 -0.02 -0.04 2.99 2.86 2ksgA4 LEU 21 H -0.00 0.52 0.48 -0.55 8.37 8.82 2ksgA4 LEU 21 HA -0.00 -0.10 0.29 -0.75 4.35 3.79 2ksgA4 LEU 21 HB2 0.00 -0.01 0.11 -0.04 1.64 1.70 2ksgA4 LEU 21 HB3 -0.00 0.04 0.19 -0.04 1.64 1.83 2ksgA4 LEU 21 HG 0.00 0.28 0.20 -0.04 1.64 2.08 2ksgA4 LEU 21 HD13 0.00 0.01 -0.11 -0.04 0.93 0.79 2ksgA4 LEU 21 HD23 -0.00 0.01 0.06 -0.04 0.89 0.92 2ksgA4 GLY 22 H 0.00 0.23 -0.59 -0.55 8.43 7.52 2ksgA4 GLY 22 HA2 0.00 0.11 0.44 -0.51 4.01 4.05 2ksgA4 GLY 22 HA3 0.00 0.03 0.31 -0.51 4.01 3.84 2ksgA4 LYS 23 H 0.00 0.25 -0.72 -0.55 8.42 7.39 2ksgA4 LYS 23 HA 0.00 0.02 0.37 -0.75 4.32 3.95 2ksgA4 LYS 23 HB2 0.00 0.21 -0.26 -0.04 1.87 1.78 2ksgA4 LYS 23 HB3 -0.00 0.06 -0.04 -0.04 1.79 1.77 2ksgA4 LYS 23 HG2 0.00 0.03 0.12 -0.04 1.46 1.57 2ksgA4 LYS 23 HG3 0.00 0.01 0.00 -0.04 1.46 1.43 2ksgA4 LYS 23 HD2 -0.00 0.00 -0.13 -0.04 1.69 1.52 2ksgA4 LYS 23 HD3 0.00 -0.13 0.05 -0.04 1.68 1.57 2ksgA4 LYS 23 HE2 0.00 0.02 -0.03 -0.04 2.99 2.94 2ksgA4 LYS 23 HE3 -0.00 -0.04 -0.03 -0.04 2.99 2.88 2ksgA4 ASP 24 H -0.00 0.93 0.08 -0.55 8.40 8.86 2ksgA4 ASP 24 HA -0.00 0.08 0.36 -0.75 4.63 4.32 2ksgA4 ASP 24 HB2 -0.00 0.07 -0.03 -0.04 2.71 2.70 2ksgA4 ASP 24 HB3 -0.00 -0.08 -0.18 -0.04 2.70 2.40 2ksgA4 ALA 25 H -0.00 0.23 -0.05 -0.55 8.40 8.04 2ksgA4 ALA 25 HA -0.00 0.10 0.42 -0.75 4.34 4.10 2ksgA4 ALA 25 HB3 -0.00 0.04 0.11 -0.04 1.41 1.52 2ksgA4 VAL 26 H -0.00 0.07 -0.49 -0.55 8.24 7.28 2ksgA4 VAL 26 HA 0.00 0.10 0.53 -0.75 4.13 4.00 2ksgA4 VAL 26 HB 0.00 0.15 0.10 -0.04 2.12 2.33 2ksgA4 VAL 26 HG13 0.00 -0.00 -0.06 -0.04 0.97 0.87 2ksgA4 VAL 26 HG23 0.00 0.00 -0.04 -0.04 0.95 0.87 2ksgA4 GLU 27 H -0.00 0.73 -0.01 -0.55 8.60 8.77 2ksgA4 GLU 27 HA -0.01 -0.03 0.36 -0.75 4.29 3.86 2ksgA4 GLU 27 HB2 -0.00 0.12 0.10 -0.04 2.09 2.27 2ksgA4 GLU 27 HB3 -0.00 0.10 0.10 -0.04 1.99 2.14 2ksgA4 GLU 27 HG2 -0.01 -0.05 0.01 -0.04 2.34 2.25 2ksgA4 GLU 27 HG3 -0.01 0.01 -0.03 -0.04 2.34 2.27 2ksgA4 ASP 28 H -0.00 0.52 -0.23 -0.55 8.40 8.14 2ksgA4 ASP 28 HA -0.01 0.04 0.39 -0.75 4.63 4.30 2ksgA4 ASP 28 HB2 -0.00 0.03 0.11 -0.04 2.71 2.81 2ksgA4 ASP 28 HB3 -0.00 0.16 0.12 -0.04 2.70 2.93 2ksgA4 LEU 29 H -0.00 0.32 -0.34 -0.55 8.37 7.80 2ksgA4 LEU 29 HA -0.00 0.07 0.53 -0.75 4.35 4.19 2ksgA4 LEU 29 HB2 0.00 0.06 0.16 -0.04 1.64 1.82 2ksgA4 LEU 29 HB3 0.00 0.12 0.20 -0.04 1.64 1.92 2ksgA4 LEU 29 HG 0.00 -0.05 -0.11 -0.04 1.64 1.45 2ksgA4 LEU 29 HD13 0.00 -0.00 0.07 -0.04 0.93 0.96 2ksgA4 LEU 29 HD23 0.00 0.00 0.01 -0.04 0.89 0.86 2ksgA4 GLU 30 H -0.00 0.76 -0.04 -0.55 8.60 8.77 2ksgA4 GLU 30 HA -0.00 0.03 0.46 -0.75 4.29 4.03 2ksgA4 GLU 30 HB2 -0.01 0.13 0.08 -0.04 2.09 2.25 2ksgA4 GLU 30 HB3 -0.01 -0.30 0.12 -0.04 1.99 1.76 2ksgA4 GLU 30 HG2 0.00 0.29 -0.01 -0.04 2.34 2.59 2ksgA4 GLU 30 HG3 0.01 -0.03 -0.09 -0.04 2.34 2.19 2ksgA4 SER 31 H -0.01 0.29 -0.84 -0.55 8.46 7.36 2ksgA4 SER 31 HA -0.03 0.04 0.74 -0.75 4.49 4.49 2ksgA4 SER 31 HB2 -0.01 0.25 0.21 -0.04 3.95 4.36 2ksgA4 SER 31 HB3 -0.01 -0.03 0.05 -0.04 3.93 3.90 2ksgA4 VAL 32 H -0.01 0.34 0.05 -0.55 8.24 8.07 2ksgA4 VAL 32 HA -0.01 0.12 0.49 -0.75 4.13 3.97 2ksgA4 VAL 32 HB -0.00 0.00 0.11 -0.04 2.12 2.19 2ksgA4 VAL 32 HG13 -0.00 0.02 0.08 -0.04 0.97 1.02 2ksgA4 VAL 32 HG23 -0.00 0.03 0.08 -0.04 0.95 1.02 2ksgA4 GLY 33 H -0.00 0.23 -0.22 -0.55 8.43 7.89 2ksgA4 GLY 33 HA2 0.01 0.21 0.75 -0.51 4.01 4.47 2ksgA4 GLY 33 HA3 0.01 -0.01 0.30 -0.51 4.01 3.80 2ksgA4 LYS 34 H -0.02 0.12 -0.74 -0.55 8.42 7.23 2ksgA4 LYS 34 HA -0.07 0.07 0.36 -0.75 4.32 3.93 2ksgA4 LYS 34 HB2 -0.01 0.19 -0.12 -0.04 1.87 1.90 2ksgA4 LYS 34 HB3 -0.08 -0.08 0.19 -0.04 1.79 1.77 2ksgA4 LYS 34 HG2 -0.03 0.02 0.04 -0.04 1.46 1.45 2ksgA4 LYS 34 HG3 -0.01 0.07 -0.32 -0.04 1.46 1.15 2ksgA4 LYS 34 HD2 0.00 0.01 -0.08 -0.04 1.69 1.59 2ksgA4 LYS 34 HD3 -0.01 -0.05 -0.00 -0.04 1.68 1.57 2ksgA4 LYS 34 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.92 2ksgA4 LYS 34 HE3 -0.00 0.06 -0.02 -0.04 2.99 2.98 2ksgA4 GLY 35 H -0.02 0.11 -0.36 -0.55 8.43 7.62 2ksgA4 GLY 35 HA2 0.09 0.16 0.52 -0.51 4.01 4.26 2ksgA4 GLY 35 HA3 0.05 0.04 0.29 -0.51 4.01 3.88 2ksgA4 ALA 36 H -0.06 0.52 -0.03 -0.55 8.40 8.29 2ksgA4 ALA 36 HA -0.02 -0.01 0.34 -0.75 4.34 3.90 2ksgA4 ALA 36 HB3 -0.03 0.03 -0.02 -0.04 1.41 1.35 2ksgA4 VAL 37 H -0.21 0.24 -0.60 -0.55 8.24 7.12 2ksgA4 VAL 37 HA -0.09 0.06 0.37 -0.75 4.13 3.72 2ksgA4 VAL 37 HB -0.45 0.15 0.04 -0.04 2.12 1.82 2ksgA4 VAL 37 HG13 -0.08 -0.00 0.01 -0.04 0.97 0.86 2ksgA4 VAL 37 HG23 -0.12 -0.02 0.03 -0.04 0.95 0.79 2ksgA4 HIS 38 H -0.29 0.29 -0.37 -0.55 8.41 7.50 2ksgA4 HIS 38 HA 0.00 0.16 0.64 -0.75 4.63 4.67 2ksgA4 HIS 38 HB2 0.00 0.01 0.20 -0.04 3.26 3.43 2ksgA4 HIS 38 HB3 0.00 -0.00 0.06 -0.04 3.20 3.21 2ksgA4 HIS 38 HD2 0.00 0.01 -0.07 -0.04 6.97 6.86 2ksgA4 HIS 38 HE1 0.00 0.03 -0.02 -0.04 7.75 7.71 2ksgA4 ASP 39 H 0.08 0.51 0.14 -0.55 8.40 8.59 2ksgA4 ASP 39 HA 0.05 0.05 0.23 -0.75 4.63 4.21 2ksgA4 ASP 39 HB2 0.05 0.05 0.10 -0.04 2.71 2.87 2ksgA4 ASP 39 HB3 0.02 -0.04 0.10 -0.04 2.70 2.74 2ksgA4 VAL 40 H 0.01 0.33 -0.11 -0.55 8.24 7.91 2ksgA4 VAL 40 HA 0.01 0.01 0.29 -0.75 4.13 3.67 2ksgA4 VAL 40 HB -0.01 0.17 0.08 -0.04 2.12 2.32 2ksgA4 VAL 40 HG13 -0.00 -0.01 -0.07 -0.04 0.97 0.85 2ksgA4 VAL 40 HG23 -0.01 -0.03 0.07 -0.04 0.95 0.95 2ksgA4 LYS 41 H 0.01 0.24 -0.40 -0.55 8.42 7.72 2ksgA4 LYS 41 HA 0.01 0.06 0.52 -0.75 4.32 4.15 2ksgA4 LYS 41 HB2 0.01 0.03 0.10 -0.04 1.87 1.96 2ksgA4 LYS 41 HB3 0.03 0.15 0.13 -0.04 1.79 2.06 2ksgA4 LYS 41 HG2 0.01 -0.08 0.04 -0.04 1.46 1.39 2ksgA4 LYS 41 HG3 0.01 -0.01 0.04 -0.04 1.46 1.45 2ksgA4 LYS 41 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.63 2ksgA4 LYS 41 HD3 0.02 0.04 0.02 -0.04 1.68 1.73 2ksgA4 LYS 41 HE2 0.03 0.10 -0.13 -0.04 2.99 2.95 2ksgA4 LYS 41 HE3 0.02 -0.09 -0.30 -0.04 2.99 2.58 2ksgA4 ASP 42 H 0.03 0.56 -0.08 -0.55 8.40 8.37 2ksgA4 ASP 42 HA 0.02 0.02 0.29 -0.75 4.63 4.20 2ksgA4 ASP 42 HB2 0.04 0.06 0.04 -0.04 2.71 2.82 2ksgA4 ASP 42 HB3 0.03 0.05 0.08 -0.04 2.70 2.81 2ksgA4 VAL 43 H 0.01 0.50 -0.25 -0.55 8.24 7.95 2ksgA4 VAL 43 HA 0.01 0.03 0.39 -0.75 4.13 3.80 2ksgA4 VAL 43 HB 0.01 0.11 0.08 -0.04 2.12 2.28 2ksgA4 VAL 43 HG13 0.00 -0.01 -0.08 -0.04 0.97 0.84 2ksgA4 VAL 43 HG23 0.01 0.08 0.03 -0.04 0.95 1.03 2ksgA4 LEU 44 H 0.01 0.32 -0.22 -0.55 8.37 7.93 2ksgA4 LEU 44 HA 0.00 0.04 0.47 -0.75 4.35 4.12 2ksgA4 LEU 44 HB2 0.01 0.14 0.16 -0.04 1.64 1.90 2ksgA4 LEU 44 HB3 0.00 -0.01 0.04 -0.04 1.64 1.64 2ksgA4 LEU 44 HG 0.00 0.06 0.09 -0.04 1.64 1.76 2ksgA4 LEU 44 HD13 0.00 -0.01 0.02 -0.04 0.93 0.90 2ksgA4 LEU 44 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.81 2ksgA4 ASP 45 H 0.01 0.52 -0.06 -0.55 8.40 8.31 2ksgA4 ASP 45 HA 0.01 0.08 0.36 -0.75 4.63 4.32 2ksgA4 ASP 45 HB2 0.01 -0.02 0.04 -0.04 2.71 2.70 2ksgA4 ASP 45 HB3 0.01 0.02 0.11 -0.04 2.70 2.79 2ksgA4 SER 46 H 0.01 0.41 -0.42 -0.55 8.46 7.91 2ksgA4 SER 46 HA 0.00 0.06 0.52 -0.75 4.49 4.33 2ksgA4 SER 46 HB2 0.01 0.03 0.07 -0.04 3.95 4.02 2ksgA4 SER 46 HB3 0.00 0.06 0.10 -0.04 3.93 4.05 2ksgA4 VAL 47 H 0.00 0.35 -0.10 -0.55 8.24 7.95 2ksgA4 VAL 47 HA 0.00 0.04 0.38 -0.75 4.13 3.80 2ksgA4 VAL 47 HB 0.00 0.01 0.12 -0.04 2.12 2.21 2ksgA4 VAL 47 HG13 0.00 0.00 0.05 -0.04 0.97 0.98 2ksgA4 VAL 47 HG23 0.00 -0.03 0.02 -0.04 0.95 0.90 2ksgA4 LEU 48 H 0.00 0.47 -0.29 -0.55 8.37 8.00 2ksgA4 LEU 48 HA 0.00 0.20 0.76 -0.75 4.35 4.56 2ksgA4 LEU 48 HB2 0.00 0.10 0.05 -0.04 1.64 1.75 2ksgA4 LEU 48 HB3 0.00 -0.05 0.04 -0.04 1.64 1.59 2ksgA4 LEU 48 HG 0.00 -0.04 -0.21 -0.04 1.64 1.35 2ksgA4 LEU 48 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.85 2ksgA4 LEU 48 HD23 0.00 0.05 -0.07 -0.04 0.89 0.83