============================================================================= 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 3.606 6.744 8.358 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ksgA12 SER 1 HA 0.00 -0.04 0.14 -0.75 4.49 3.84 2ksgA12 SER 1 HB2 0.00 -0.01 -0.06 -0.04 3.95 3.84 2ksgA12 SER 1 HB3 0.00 0.02 0.01 -0.04 3.93 3.92 2ksgA12 SER 2 H 0.00 0.13 0.01 -0.55 8.46 8.06 2ksgA12 SER 2 HA 0.00 0.05 0.57 -0.75 4.49 4.35 2ksgA12 SER 2 HB2 0.00 0.03 0.17 -0.04 3.95 4.11 2ksgA12 SER 2 HB3 0.00 -0.01 0.03 -0.04 3.93 3.91 2ksgA12 LEU 3 H 0.00 0.31 0.15 -0.55 8.37 8.29 2ksgA12 LEU 3 HA 0.00 0.13 0.57 -0.75 4.35 4.30 2ksgA12 LEU 3 HB2 0.00 0.00 0.07 -0.04 1.64 1.67 2ksgA12 LEU 3 HB3 0.00 -0.01 0.07 -0.04 1.64 1.66 2ksgA12 LEU 3 HG 0.00 0.17 -0.06 -0.04 1.64 1.70 2ksgA12 LEU 3 HD13 0.00 -0.00 0.00 -0.04 0.93 0.89 2ksgA12 LEU 3 HD23 0.00 -0.00 -0.11 -0.04 0.89 0.74 2ksgA12 LEU 4 H 0.00 0.12 -0.10 -0.55 8.37 7.84 2ksgA12 LEU 4 HA 0.00 0.14 0.38 -0.75 4.35 4.11 2ksgA12 LEU 4 HB2 0.00 0.20 -0.34 -0.04 1.64 1.46 2ksgA12 LEU 4 HB3 0.00 0.17 -0.12 -0.04 1.64 1.65 2ksgA12 LEU 4 HG 0.00 -0.30 0.16 -0.04 1.64 1.46 2ksgA12 LEU 4 HD13 0.00 0.03 0.11 -0.04 0.93 1.03 2ksgA12 LEU 4 HD23 0.00 0.02 0.03 -0.04 0.89 0.90 2ksgA12 GLU 5 H 0.00 0.22 0.09 -0.55 8.60 8.36 2ksgA12 GLU 5 HA 0.00 0.08 0.50 -0.75 4.29 4.12 2ksgA12 GLU 5 HB2 0.00 -0.03 0.14 -0.04 2.09 2.16 2ksgA12 GLU 5 HB3 0.00 0.03 0.04 -0.04 1.99 2.02 2ksgA12 GLU 5 HG2 0.00 0.05 0.04 -0.04 2.34 2.40 2ksgA12 GLU 5 HG3 0.00 0.02 0.06 -0.04 2.34 2.37 2ksgA12 LYS 6 H 0.00 0.15 -0.08 -0.55 8.42 7.94 2ksgA12 LYS 6 HA 0.00 0.01 0.72 -0.75 4.32 4.30 2ksgA12 LYS 6 HB2 0.00 0.03 0.09 -0.04 1.87 1.95 2ksgA12 LYS 6 HB3 0.00 0.04 0.14 -0.04 1.79 1.93 2ksgA12 LYS 6 HG2 0.00 0.05 -0.11 -0.04 1.46 1.36 2ksgA12 LYS 6 HG3 0.00 -0.05 -0.03 -0.04 1.46 1.34 2ksgA12 LYS 6 HD2 0.00 0.03 0.00 -0.04 1.69 1.68 2ksgA12 LYS 6 HD3 0.00 0.04 -0.03 -0.04 1.68 1.65 2ksgA12 LYS 6 HE2 0.00 -0.04 0.00 -0.04 2.99 2.91 2ksgA12 LYS 6 HE3 0.00 0.04 -0.01 -0.04 2.99 2.98 2ksgA12 GLY 7 H 0.00 -0.01 0.16 -0.55 8.43 8.03 2ksgA12 GLY 7 HA2 0.00 0.08 0.42 -0.51 4.01 4.00 2ksgA12 GLY 7 HA3 0.00 0.21 0.56 -0.51 4.01 4.28 2ksgA12 LEU 8 H 0.00 0.56 0.05 -0.55 8.37 8.43 2ksgA12 LEU 8 HA 0.00 0.16 0.66 -0.75 4.35 4.42 2ksgA12 LEU 8 HB2 0.00 0.01 0.10 -0.04 1.64 1.72 2ksgA12 LEU 8 HB3 0.00 -0.01 0.12 -0.04 1.64 1.71 2ksgA12 LEU 8 HG 0.00 0.22 0.33 -0.04 1.64 2.15 2ksgA12 LEU 8 HD13 0.00 -0.01 -0.12 -0.04 0.93 0.77 2ksgA12 LEU 8 HD23 0.00 -0.01 -0.08 -0.04 0.89 0.76 2ksgA12 ASP 9 H 0.00 0.27 0.13 -0.55 8.40 8.25 2ksgA12 ASP 9 HA 0.00 0.17 0.59 -0.75 4.63 4.63 2ksgA12 ASP 9 HB2 0.00 0.05 0.07 -0.04 2.71 2.79 2ksgA12 ASP 9 HB3 0.00 0.10 0.13 -0.04 2.70 2.89 2ksgA12 GLY 10 H 0.00 -0.06 -0.39 -0.55 8.43 7.44 2ksgA12 GLY 10 HA2 0.00 0.12 0.51 -0.51 4.01 4.13 2ksgA12 GLY 10 HA3 0.00 0.12 0.26 -0.51 4.01 3.88 2ksgA12 ALA 11 H 0.00 0.31 -0.25 -0.55 8.40 7.92 2ksgA12 ALA 11 HA 0.00 0.08 0.39 -0.75 4.34 4.06 2ksgA12 ALA 11 HB3 0.00 0.08 0.11 -0.04 1.41 1.56 2ksgA12 LYS 12 H 0.00 0.27 -0.33 -0.55 8.42 7.81 2ksgA12 LYS 12 HA 0.00 0.13 0.51 -0.75 4.32 4.21 2ksgA12 LYS 12 HB2 0.00 0.07 0.03 -0.04 1.87 1.93 2ksgA12 LYS 12 HB3 0.00 -0.01 0.10 -0.04 1.79 1.85 2ksgA12 LYS 12 HG2 0.00 -0.00 0.02 -0.04 1.46 1.44 2ksgA12 LYS 12 HG3 0.00 0.01 -0.02 -0.04 1.46 1.41 2ksgA12 LYS 12 HD2 0.00 -0.17 -0.01 -0.04 1.69 1.47 2ksgA12 LYS 12 HD3 0.00 0.14 0.11 -0.04 1.68 1.89 2ksgA12 LYS 12 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.92 2ksgA12 LYS 12 HE3 0.00 -0.00 0.04 -0.04 2.99 2.99 2ksgA12 LYS 13 H 0.00 0.16 -0.77 -0.55 8.42 7.26 2ksgA12 LYS 13 HA 0.00 0.15 0.76 -0.75 4.32 4.48 2ksgA12 LYS 13 HB2 0.00 0.14 0.07 -0.04 1.87 2.05 2ksgA12 LYS 13 HB3 0.00 0.00 0.20 -0.04 1.79 1.96 2ksgA12 LYS 13 HG2 0.00 -0.07 0.05 -0.04 1.46 1.40 2ksgA12 LYS 13 HG3 0.00 -0.00 -0.02 -0.04 1.46 1.40 2ksgA12 LYS 13 HD2 0.00 -0.01 -0.07 -0.04 1.69 1.57 2ksgA12 LYS 13 HD3 0.00 -0.01 -0.38 -0.04 1.68 1.26 2ksgA12 LYS 13 HE2 0.00 -0.06 -0.08 -0.04 2.99 2.81 2ksgA12 LYS 13 HE3 0.00 0.00 -0.07 -0.04 2.99 2.89 2ksgA12 ALA 14 H 0.00 0.77 0.12 -0.55 8.40 8.75 2ksgA12 ALA 14 HA 0.00 0.04 0.39 -0.75 4.34 4.02 2ksgA12 ALA 14 HB3 0.00 0.03 0.08 -0.04 1.41 1.48 2ksgA12 VAL 15 H 0.00 0.24 -0.37 -0.55 8.24 7.56 2ksgA12 VAL 15 HA 0.00 0.11 0.40 -0.75 4.13 3.88 2ksgA12 VAL 15 HB 0.00 0.07 0.06 -0.04 2.12 2.22 2ksgA12 VAL 15 HG13 0.00 -0.02 -0.18 -0.04 0.97 0.74 2ksgA12 VAL 15 HG23 0.00 -0.01 -0.01 -0.04 0.95 0.90 2ksgA12 GLY 16 H 0.00 0.24 -0.63 -0.55 8.43 7.50 2ksgA12 GLY 16 HA2 0.00 0.11 0.56 -0.51 4.01 4.17 2ksgA12 GLY 16 HA3 0.00 0.07 0.29 -0.51 4.01 3.85 2ksgA12 GLY 17 H 0.00 0.33 -0.29 -0.55 8.43 7.92 2ksgA12 GLY 17 HA2 -0.00 -0.03 0.36 -0.51 4.01 3.83 2ksgA12 GLY 17 HA3 0.00 0.05 0.32 -0.51 4.01 3.87 2ksgA12 LEU 18 H -0.00 0.17 -1.01 -0.55 8.37 6.98 2ksgA12 LEU 18 HA -0.00 0.14 0.63 -0.75 4.35 4.37 2ksgA12 LEU 18 HB2 -0.00 0.06 -0.04 -0.04 1.64 1.62 2ksgA12 LEU 18 HB3 -0.00 -0.03 0.04 -0.04 1.64 1.61 2ksgA12 LEU 18 HG -0.00 0.07 -0.05 -0.04 1.64 1.62 2ksgA12 LEU 18 HD13 -0.00 -0.00 0.02 -0.04 0.93 0.91 2ksgA12 LEU 18 HD23 -0.00 -0.01 -0.06 -0.04 0.89 0.78 2ksgA12 GLY 19 H -0.00 0.19 -0.20 -0.55 8.43 7.87 2ksgA12 GLY 19 HA2 -0.00 -0.02 0.20 -0.51 4.01 3.68 2ksgA12 GLY 19 HA3 -0.00 0.17 0.65 -0.51 4.01 4.31 2ksgA12 LYS 20 H -0.00 0.18 0.15 -0.55 8.42 8.19 2ksgA12 LYS 20 HA -0.00 0.20 0.96 -0.75 4.32 4.73 2ksgA12 LYS 20 HB2 0.00 0.08 0.19 -0.04 1.87 2.10 2ksgA12 LYS 20 HB3 0.00 0.03 0.03 -0.04 1.79 1.81 2ksgA12 LYS 20 HG2 -0.00 -0.07 -0.30 -0.04 1.46 1.05 2ksgA12 LYS 20 HG3 0.00 -0.00 0.03 -0.04 1.46 1.44 2ksgA12 LYS 20 HD2 -0.00 -0.04 0.05 -0.04 1.69 1.66 2ksgA12 LYS 20 HD3 -0.00 0.16 0.17 -0.04 1.68 1.97 2ksgA12 LYS 20 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 2ksgA12 LYS 20 HE3 -0.00 0.03 -0.08 -0.04 2.99 2.89 2ksgA12 LEU 21 H -0.00 0.26 0.15 -0.55 8.37 8.23 2ksgA12 LEU 21 HA -0.00 -0.06 0.54 -0.75 4.35 4.07 2ksgA12 LEU 21 HB2 -0.00 0.05 0.20 -0.04 1.64 1.86 2ksgA12 LEU 21 HB3 -0.00 0.03 0.06 -0.04 1.64 1.69 2ksgA12 LEU 21 HG -0.00 0.02 0.08 -0.04 1.64 1.71 2ksgA12 LEU 21 HD13 -0.00 0.02 0.03 -0.04 0.93 0.94 2ksgA12 LEU 21 HD23 -0.00 -0.00 -0.01 -0.04 0.89 0.83 2ksgA12 GLY 22 H -0.00 0.03 0.24 -0.55 8.43 8.16 2ksgA12 GLY 22 HA2 0.00 0.05 0.43 -0.51 4.01 3.97 2ksgA12 GLY 22 HA3 0.00 0.30 0.83 -0.51 4.01 4.64 2ksgA12 LYS 23 H 0.00 0.47 -0.13 -0.55 8.42 8.20 2ksgA12 LYS 23 HA 0.00 0.18 0.81 -0.75 4.32 4.55 2ksgA12 LYS 23 HB2 0.00 0.20 -0.02 -0.04 1.87 2.00 2ksgA12 LYS 23 HB3 0.00 -0.02 -0.09 -0.04 1.79 1.64 2ksgA12 LYS 23 HG2 0.00 -0.01 -0.12 -0.04 1.46 1.29 2ksgA12 LYS 23 HG3 0.00 -0.00 -0.03 -0.04 1.46 1.39 2ksgA12 LYS 23 HD2 0.00 -0.00 0.01 -0.04 1.69 1.66 2ksgA12 LYS 23 HD3 0.00 0.02 -0.18 -0.04 1.68 1.47 2ksgA12 LYS 23 HE2 0.00 0.01 -0.06 -0.04 2.99 2.90 2ksgA12 LYS 23 HE3 0.00 0.05 0.01 -0.04 2.99 3.01 2ksgA12 ASP 24 H -0.00 0.24 0.21 -0.55 8.40 8.31 2ksgA12 ASP 24 HA -0.00 0.15 0.39 -0.75 4.63 4.41 2ksgA12 ASP 24 HB2 -0.00 0.08 0.02 -0.04 2.71 2.77 2ksgA12 ASP 24 HB3 -0.00 -0.14 0.13 -0.04 2.70 2.64 2ksgA12 ALA 25 H -0.00 0.07 -0.20 -0.55 8.40 7.73 2ksgA12 ALA 25 HA -0.00 0.11 0.38 -0.75 4.34 4.07 2ksgA12 ALA 25 HB3 0.00 0.04 0.03 -0.04 1.41 1.45 2ksgA12 VAL 26 H 0.00 0.10 -0.69 -0.55 8.24 7.10 2ksgA12 VAL 26 HA 0.00 0.08 0.47 -0.75 4.13 3.92 2ksgA12 VAL 26 HB 0.00 0.16 0.18 -0.04 2.12 2.42 2ksgA12 VAL 26 HG13 0.00 -0.00 -0.05 -0.04 0.97 0.88 2ksgA12 VAL 26 HG23 0.00 -0.01 0.10 -0.04 0.95 0.99 2ksgA12 GLU 27 H 0.00 0.60 0.05 -0.55 8.60 8.70 2ksgA12 GLU 27 HA 0.00 0.04 0.40 -0.75 4.29 3.98 2ksgA12 GLU 27 HB2 -0.00 0.08 0.14 -0.04 2.09 2.27 2ksgA12 GLU 27 HB3 -0.00 0.02 0.02 -0.04 1.99 1.99 2ksgA12 GLU 27 HG2 0.00 0.00 0.09 -0.04 2.34 2.39 2ksgA12 GLU 27 HG3 -0.00 0.11 0.12 -0.04 2.34 2.53 2ksgA12 ASP 28 H -0.00 0.33 -0.43 -0.55 8.40 7.75 2ksgA12 ASP 28 HA -0.00 0.07 0.39 -0.75 4.63 4.34 2ksgA12 ASP 28 HB2 -0.00 0.09 0.08 -0.04 2.71 2.84 2ksgA12 ASP 28 HB3 -0.00 0.08 0.15 -0.04 2.70 2.88 2ksgA12 LEU 29 H 0.00 0.51 -0.15 -0.55 8.37 8.19 2ksgA12 LEU 29 HA 0.00 0.05 0.53 -0.75 4.35 4.17 2ksgA12 LEU 29 HB2 0.00 -0.05 0.12 -0.04 1.64 1.67 2ksgA12 LEU 29 HB3 0.00 0.05 0.16 -0.04 1.64 1.80 2ksgA12 LEU 29 HG 0.00 0.31 0.26 -0.04 1.64 2.18 2ksgA12 LEU 29 HD13 0.00 -0.02 -0.20 -0.04 0.93 0.67 2ksgA12 LEU 29 HD23 0.00 -0.00 0.01 -0.04 0.89 0.86 2ksgA12 GLU 30 H 0.00 0.52 -0.26 -0.55 8.60 8.32 2ksgA12 GLU 30 HA 0.00 0.03 0.57 -0.75 4.29 4.13 2ksgA12 GLU 30 HB2 0.00 0.10 0.08 -0.04 2.09 2.24 2ksgA12 GLU 30 HB3 0.00 -0.03 0.11 -0.04 1.99 2.03 2ksgA12 GLU 30 HG2 0.00 -0.03 -0.02 -0.04 2.34 2.25 2ksgA12 GLU 30 HG3 0.00 0.02 -0.03 -0.04 2.34 2.30 2ksgA12 SER 31 H -0.00 0.20 -0.82 -0.55 8.46 7.30 2ksgA12 SER 31 HA -0.00 0.14 0.87 -0.75 4.49 4.74 2ksgA12 SER 31 HB2 -0.00 0.14 0.13 -0.04 3.95 4.18 2ksgA12 SER 31 HB3 -0.00 0.18 0.21 -0.04 3.93 4.27 2ksgA12 VAL 32 H -0.00 0.33 0.04 -0.55 8.24 8.06 2ksgA12 VAL 32 HA -0.00 0.13 0.65 -0.75 4.13 4.15 2ksgA12 VAL 32 HB -0.00 0.03 0.14 -0.04 2.12 2.25 2ksgA12 VAL 32 HG13 0.00 0.02 0.12 -0.04 0.97 1.07 2ksgA12 VAL 32 HG23 0.00 -0.01 0.05 -0.04 0.95 0.95 2ksgA12 GLY 33 H 0.00 0.43 -0.07 -0.55 8.43 8.25 2ksgA12 GLY 33 HA2 0.01 0.10 0.64 -0.51 4.01 4.26 2ksgA12 GLY 33 HA3 0.01 0.10 0.33 -0.51 4.01 3.94 2ksgA12 LYS 34 H 0.00 0.18 -0.99 -0.55 8.42 7.06 2ksgA12 LYS 34 HA 0.02 0.08 0.35 -0.75 4.32 4.02 2ksgA12 LYS 34 HB2 -0.00 0.23 0.18 -0.04 1.87 2.23 2ksgA12 LYS 34 HB3 -0.01 0.04 0.10 -0.04 1.79 1.87 2ksgA12 LYS 34 HG2 -0.02 -0.07 -0.12 -0.04 1.46 1.20 2ksgA12 LYS 34 HG3 -0.00 -0.00 0.07 -0.04 1.46 1.49 2ksgA12 LYS 34 HD2 -0.01 0.05 0.10 -0.04 1.69 1.78 2ksgA12 LYS 34 HD3 -0.03 -0.01 0.03 -0.04 1.68 1.63 2ksgA12 LYS 34 HE2 -0.04 -0.03 -0.01 -0.04 2.99 2.86 2ksgA12 LYS 34 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.95 2ksgA12 GLY 35 H 0.00 0.27 -0.17 -0.55 8.43 7.99 2ksgA12 GLY 35 HA2 0.03 0.07 0.37 -0.51 4.01 3.98 2ksgA12 GLY 35 HA3 0.02 0.10 0.27 -0.51 4.01 3.89 2ksgA12 ALA 36 H 0.03 0.14 -0.61 -0.55 8.40 7.41 2ksgA12 ALA 36 HA 0.03 0.06 0.44 -0.75 4.34 4.12 2ksgA12 ALA 36 HB3 0.02 0.06 0.10 -0.04 1.41 1.55 2ksgA12 VAL 37 H 0.03 0.52 -0.02 -0.55 8.24 8.23 2ksgA12 VAL 37 HA 0.02 0.04 0.35 -0.75 4.13 3.79 2ksgA12 VAL 37 HB 0.04 0.10 0.09 -0.04 2.12 2.32 2ksgA12 VAL 37 HG13 0.02 -0.01 -0.05 -0.04 0.97 0.89 2ksgA12 VAL 37 HG23 0.02 0.05 0.07 -0.04 0.95 1.04 2ksgA12 HIS 38 H 0.12 0.38 -0.39 -0.55 8.41 7.98 2ksgA12 HIS 38 HA 0.00 0.05 0.43 -0.75 4.63 4.35 2ksgA12 HIS 38 HB2 0.00 0.07 0.08 -0.04 3.26 3.37 2ksgA12 HIS 38 HB3 0.00 0.07 0.15 -0.04 3.20 3.38 2ksgA12 HIS 38 HD2 0.00 0.01 0.01 -0.04 6.97 6.95 2ksgA12 HIS 38 HE1 0.00 0.00 -0.02 -0.04 7.75 7.69 2ksgA12 ASP 39 H 0.09 0.56 -0.17 -0.55 8.40 8.34 2ksgA12 ASP 39 HA -0.02 -0.04 0.43 -0.75 4.63 4.23 2ksgA12 ASP 39 HB2 0.06 0.07 0.18 -0.04 2.71 2.98 2ksgA12 ASP 39 HB3 0.03 0.12 0.23 -0.04 2.70 3.04 2ksgA12 VAL 40 H -0.00 0.58 -0.21 -0.55 8.24 8.06 2ksgA12 VAL 40 HA -0.02 0.05 0.39 -0.75 4.13 3.80 2ksgA12 VAL 40 HB -0.01 0.07 0.10 -0.04 2.12 2.25 2ksgA12 VAL 40 HG13 -0.01 -0.01 0.11 -0.04 0.97 1.02 2ksgA12 VAL 40 HG23 0.00 0.09 0.02 -0.04 0.95 1.02 2ksgA12 LYS 41 H -0.08 0.10 -1.16 -0.55 8.42 6.72 2ksgA12 LYS 41 HA -0.05 0.08 0.48 -0.75 4.32 4.08 2ksgA12 LYS 41 HB2 -0.04 0.12 -0.09 -0.04 1.87 1.81 2ksgA12 LYS 41 HB3 -0.11 0.07 0.07 -0.04 1.79 1.78 2ksgA12 LYS 41 HG2 -0.06 -0.05 -0.07 -0.04 1.46 1.24 2ksgA12 LYS 41 HG3 -0.03 0.01 0.09 -0.04 1.46 1.48 2ksgA12 LYS 41 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.63 2ksgA12 LYS 41 HD3 -0.04 -0.00 -0.03 -0.04 1.68 1.57 2ksgA12 LYS 41 HE2 -0.02 -0.00 0.00 -0.04 2.99 2.93 2ksgA12 LYS 41 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2ksgA12 ASP 42 H -0.22 0.78 0.29 -0.55 8.40 8.70 2ksgA12 ASP 42 HA -0.17 0.04 0.45 -0.75 4.63 4.20 2ksgA12 ASP 42 HB2 -0.69 0.04 0.10 -0.04 2.71 2.12 2ksgA12 ASP 42 HB3 -0.18 -0.04 0.20 -0.04 2.70 2.64 2ksgA12 VAL 43 H -0.07 0.44 0.05 -0.55 8.24 8.11 2ksgA12 VAL 43 HA -0.03 0.14 0.68 -0.75 4.13 4.16 2ksgA12 VAL 43 HB -0.02 0.07 0.05 -0.04 2.12 2.18 2ksgA12 VAL 43 HG13 -0.01 0.00 0.07 -0.04 0.97 0.99 2ksgA12 VAL 43 HG23 -0.01 -0.01 0.04 -0.04 0.95 0.93 2ksgA12 LEU 44 H -0.05 0.05 -0.61 -0.55 8.37 7.21 2ksgA12 LEU 44 HA -0.02 0.12 0.39 -0.75 4.35 4.09 2ksgA12 LEU 44 HB2 -0.03 -0.05 -0.19 -0.04 1.64 1.34 2ksgA12 LEU 44 HB3 -0.03 0.03 0.01 -0.04 1.64 1.60 2ksgA12 LEU 44 HG -0.02 0.00 -0.18 -0.04 1.64 1.41 2ksgA12 LEU 44 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.88 2ksgA12 LEU 44 HD23 -0.02 0.01 0.01 -0.04 0.89 0.85 2ksgA12 ASP 45 H -0.04 0.61 -0.01 -0.55 8.40 8.41 2ksgA12 ASP 45 HA -0.02 0.05 0.43 -0.75 4.63 4.34 2ksgA12 ASP 45 HB2 -0.03 0.06 0.04 -0.04 2.71 2.74 2ksgA12 ASP 45 HB3 -0.02 -0.06 0.07 -0.04 2.70 2.66 2ksgA12 SER 46 H -0.02 0.06 -0.77 -0.55 8.46 7.18 2ksgA12 SER 46 HA -0.01 -0.01 0.42 -0.75 4.49 4.13 2ksgA12 SER 46 HB2 -0.01 0.17 0.13 -0.04 3.95 4.20 2ksgA12 SER 46 HB3 -0.01 -0.07 0.02 -0.04 3.93 3.83 2ksgA12 VAL 47 H -0.01 0.29 0.32 -0.55 8.24 8.29 2ksgA12 VAL 47 HA -0.01 0.07 0.54 -0.75 4.13 3.98 2ksgA12 VAL 47 HB -0.01 0.17 -0.25 -0.04 2.12 2.00 2ksgA12 VAL 47 HG13 -0.01 0.03 -0.09 -0.04 0.97 0.87 2ksgA12 VAL 47 HG23 -0.00 -0.00 0.03 -0.04 0.95 0.94 2ksgA12 LEU 48 H -0.00 0.16 0.05 -0.55 8.37 8.03 2ksgA12 LEU 48 HA -0.00 0.17 0.39 -0.75 4.35 4.15 2ksgA12 LEU 48 HB2 -0.00 0.01 0.11 -0.04 1.64 1.71 2ksgA12 LEU 48 HB3 -0.00 0.02 0.08 -0.04 1.64 1.69 2ksgA12 LEU 48 HG -0.00 0.03 -0.03 -0.04 1.64 1.59 2ksgA12 LEU 48 HD13 -0.00 -0.02 -0.02 -0.04 0.93 0.85 2ksgA12 LEU 48 HD23 -0.00 0.00 0.01 -0.04 0.89 0.86