============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 2 0.900 1.491 -23.081 -5.147 -99.200 -91.000 PHE 10 1.000 8.295 -0.135 0.517 -99.200 -91.000 TYR 11 0.840 5.428 5.821 6.343 -99.200 -91.000 TYR 12 0.840 8.146 10.260 -3.436 -99.200 -91.000 PHE 17 1.000 3.260 5.192 -2.997 -99.200 -91.000 TYR 27 0.840 19.892 -0.371 -4.105 -99.200 -91.000 PHE 43 1.000 12.778 4.805 -6.385 -99.200 -91.000 PHE 50 1.000 13.148 6.585 17.865 -99.200 -91.000 HIS 76 0.900 11.074 11.910 1.850 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kfkA12 PRO 1 HA -0.21 -0.10 0.22 -0.51 4.44 3.84 2kfkA12 PRO 1 HB2 -0.04 0.01 -0.03 -0.04 2.28 2.17 2kfkA12 PRO 1 HB3 -0.06 -0.01 0.01 -0.04 2.02 1.92 2kfkA12 PRO 1 HG2 -0.04 0.00 0.02 -0.04 2.03 1.98 2kfkA12 PRO 1 HG3 -0.06 -0.01 0.03 -0.04 2.03 1.95 2kfkA12 PRO 1 HD2 -0.05 -0.00 0.05 -0.04 3.68 3.64 2kfkA12 PRO 1 HD3 -0.06 -0.01 0.02 -0.04 3.65 3.56 2kfkA12 HIS 2 H -0.24 0.09 0.10 -0.55 8.41 7.82 2kfkA12 HIS 2 HA 0.00 0.19 0.79 -0.75 4.63 4.85 2kfkA12 HIS 2 HB2 0.00 -0.01 0.05 -0.04 3.26 3.26 2kfkA12 HIS 2 HB3 0.00 -0.03 0.05 -0.04 3.20 3.18 2kfkA12 HIS 2 HD2 0.00 0.08 -0.16 -0.04 6.97 6.85 2kfkA12 HIS 2 HE1 0.00 0.00 -0.01 -0.04 7.75 7.70 2kfkA12 MET 3 H 0.10 0.15 -0.01 -0.55 8.47 8.17 2kfkA12 MET 3 HA 0.05 -0.02 0.39 -0.75 4.52 4.19 2kfkA12 MET 3 HB2 0.03 -0.01 -0.05 -0.04 2.15 2.08 2kfkA12 MET 3 HB3 0.03 0.17 0.17 -0.04 2.03 2.36 2kfkA12 MET 3 HG2 0.03 -0.02 -0.79 -0.04 2.63 1.80 2kfkA12 MET 3 HG3 0.03 -0.01 -0.03 -0.04 2.56 2.51 2kfkA12 MET 3 HE3 -0.00 -0.00 -0.18 -0.04 2.10 1.87 2kfkA12 LYS 4 H 0.03 0.11 0.12 -0.55 8.42 8.12 2kfkA12 LYS 4 HA 0.02 0.17 0.76 -0.75 4.32 4.52 2kfkA12 LYS 4 HB2 0.01 -0.02 0.08 -0.04 1.87 1.91 2kfkA12 LYS 4 HB3 0.02 -0.05 0.10 -0.04 1.79 1.81 2kfkA12 LYS 4 HG2 0.01 -0.02 0.00 -0.04 1.46 1.41 2kfkA12 LYS 4 HG3 0.02 0.07 -0.10 -0.04 1.46 1.41 2kfkA12 LYS 4 HD2 0.01 0.05 0.05 -0.04 1.69 1.76 2kfkA12 LYS 4 HD3 0.02 0.00 0.15 -0.04 1.68 1.80 2kfkA12 LYS 4 HE2 0.01 -0.07 -0.02 -0.04 2.99 2.87 2kfkA12 LYS 4 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 2kfkA12 THR 5 H 0.02 0.28 0.18 -0.55 8.28 8.22 2kfkA12 THR 5 HA 0.03 0.02 0.38 -0.75 4.39 4.07 2kfkA12 THR 5 HB 0.04 -0.11 -0.23 -0.04 4.32 3.97 2kfkA12 THR 5 HG23 0.03 0.01 -0.36 -0.04 1.22 0.86 2kfkA12 THR 6 H 0.04 0.13 0.05 -0.55 8.28 7.95 2kfkA12 THR 6 HA 0.02 0.19 0.93 -0.75 4.39 4.78 2kfkA12 THR 6 HB 0.04 -0.13 0.22 -0.04 4.32 4.41 2kfkA12 THR 6 HG23 0.02 -0.04 0.01 -0.04 1.22 1.17 2kfkA12 LYS 7 H 0.02 0.22 0.15 -0.55 8.42 8.25 2kfkA12 LYS 7 HA 0.03 0.36 1.02 -0.75 4.32 4.98 2kfkA12 LYS 7 HB2 0.02 -0.00 0.02 -0.04 1.87 1.87 2kfkA12 LYS 7 HB3 0.01 -0.01 0.22 -0.04 1.79 1.97 2kfkA12 LYS 7 HG2 0.00 -0.02 0.02 -0.04 1.46 1.42 2kfkA12 LYS 7 HG3 -0.00 0.01 -0.23 -0.04 1.46 1.19 2kfkA12 LYS 7 HD2 0.02 -0.00 -0.04 -0.04 1.69 1.62 2kfkA12 LYS 7 HD3 0.01 -0.03 -0.05 -0.04 1.68 1.57 2kfkA12 LYS 7 HE2 0.01 -0.04 -0.17 -0.04 2.99 2.75 2kfkA12 LYS 7 HE3 0.04 0.15 -0.09 -0.04 2.99 3.05 2kfkA12 ILE 8 H 0.03 0.49 0.13 -0.55 8.25 8.35 2kfkA12 ILE 8 HA -0.12 0.21 0.95 -0.75 4.18 4.46 2kfkA12 ILE 8 HB -0.05 -0.11 -0.06 -0.04 1.89 1.63 2kfkA12 ILE 8 HG12 0.03 -0.14 -0.30 -0.04 1.49 1.03 2kfkA12 ILE 8 HG13 0.04 -0.07 -0.29 -0.04 1.21 0.84 2kfkA12 ILE 8 HG23 -0.23 0.03 -0.04 -0.04 0.93 0.65 2kfkA12 ILE 8 HD13 -0.01 0.07 -0.17 -0.04 0.88 0.72 2kfkA12 LYS 9 H -0.26 0.16 0.16 -0.55 8.42 7.92 2kfkA12 LYS 9 HA -0.25 0.20 1.11 -0.75 4.32 4.63 2kfkA12 LYS 9 HB2 -0.06 0.13 0.15 -0.04 1.87 2.05 2kfkA12 LYS 9 HB3 -0.07 -0.03 0.09 -0.04 1.79 1.73 2kfkA12 LYS 9 HG2 0.13 -0.13 -0.04 -0.04 1.46 1.38 2kfkA12 LYS 9 HG3 0.04 0.07 -0.02 -0.04 1.46 1.51 2kfkA12 LYS 9 HD2 -0.09 -0.01 -0.04 -0.04 1.69 1.50 2kfkA12 LYS 9 HD3 -0.11 0.03 -0.02 -0.04 1.68 1.54 2kfkA12 LYS 9 HE2 0.02 0.01 -0.02 -0.04 2.99 2.95 2kfkA12 LYS 9 HE3 0.06 -0.01 0.01 -0.04 2.99 3.01 2kfkA12 PHE 10 H 0.12 0.66 0.43 -0.55 8.34 9.00 2kfkA12 PHE 10 HA 0.30 0.33 0.67 -0.75 4.62 5.16 2kfkA12 PHE 10 HB2 0.18 -0.04 -0.12 -0.04 3.15 3.13 2kfkA12 PHE 10 HB3 0.18 -0.10 -0.09 -0.04 3.06 3.01 2kfkA12 PHE 10 HD2 0.12 -0.07 -0.33 -0.04 7.28 6.97 2kfkA12 PHE 10 HE2 0.07 -0.09 -0.17 -0.04 7.38 7.15 2kfkA12 PHE 10 HZ 0.05 -0.07 -0.19 -0.04 7.32 7.06 2kfkA12 TYR 11 H 0.52 0.05 0.31 -0.55 8.29 8.62 2kfkA12 TYR 11 HA 0.16 0.35 1.26 -0.75 4.56 5.58 2kfkA12 TYR 11 HB2 0.13 -0.10 0.25 -0.04 3.06 3.30 2kfkA12 TYR 11 HB3 0.08 0.05 -0.07 -0.04 2.98 3.00 2kfkA12 TYR 11 HD2 0.06 0.07 -0.19 -0.04 7.15 7.05 2kfkA12 TYR 11 HE2 0.01 -0.03 -0.10 -0.04 6.85 6.68 2kfkA12 TYR 12 H 0.25 1.07 0.35 -0.55 8.29 9.42 2kfkA12 TYR 12 HA -0.14 0.70 1.19 -0.75 4.56 5.56 2kfkA12 TYR 12 HB2 0.16 -0.04 -0.10 -0.04 3.06 3.04 2kfkA12 TYR 12 HB3 0.26 -0.03 0.13 -0.04 2.98 3.30 2kfkA12 TYR 12 HD2 0.03 0.03 -0.31 -0.04 7.15 6.87 2kfkA12 TYR 12 HE2 0.05 -0.01 -0.25 -0.04 6.85 6.59 2kfkA12 LYS 13 H -0.95 0.34 0.18 -0.55 8.42 7.43 2kfkA12 LYS 13 HA -0.21 0.04 0.43 -0.75 4.32 3.83 2kfkA12 LYS 13 HB2 -0.10 -0.01 0.22 -0.04 1.87 1.94 2kfkA12 LYS 13 HB3 -0.16 0.02 0.09 -0.04 1.79 1.69 2kfkA12 LYS 13 HG2 -0.52 0.05 -0.66 -0.04 1.46 0.30 2kfkA12 LYS 13 HG3 -0.28 0.03 -0.06 -0.04 1.46 1.11 2kfkA12 LYS 13 HD2 -0.90 0.06 0.16 -0.04 1.69 0.96 2kfkA12 LYS 13 HD3 -3.04 -0.01 -0.02 -0.04 1.68 -1.43 2kfkA12 LYS 13 HE2 -0.22 0.07 0.05 -0.04 2.99 2.84 2kfkA12 LYS 13 HE3 -0.30 -0.15 0.11 -0.04 2.99 2.61 2kfkA12 ASP 14 H -0.02 0.40 0.58 -0.55 8.40 8.81 2kfkA12 ASP 14 HA 0.03 0.16 0.70 -0.75 4.63 4.77 2kfkA12 ASP 14 HB2 0.01 -0.00 0.19 -0.04 2.71 2.86 2kfkA12 ASP 14 HB3 0.01 0.01 -0.11 -0.04 2.70 2.56 2kfkA12 ASP 15 H 0.04 0.60 0.19 -0.55 8.40 8.68 2kfkA12 ASP 15 HA -0.14 0.21 0.98 -0.75 4.63 4.92 2kfkA12 ASP 15 HB2 0.07 0.03 0.14 -0.04 2.71 2.91 2kfkA12 ASP 15 HB3 -0.43 0.04 -0.01 -0.04 2.70 2.25 2kfkA12 ILE 16 H -0.35 0.21 0.20 -0.55 8.25 7.77 2kfkA12 ILE 16 HA -0.25 0.33 1.32 -0.75 4.18 4.83 2kfkA12 ILE 16 HB -0.34 -0.04 0.15 -0.04 1.89 1.62 2kfkA12 ILE 16 HG12 -1.75 0.03 -0.10 -0.04 1.49 -0.38 2kfkA12 ILE 16 HG13 -0.42 -0.08 -0.22 -0.04 1.21 0.45 2kfkA12 ILE 16 HG23 -0.46 0.01 -0.03 -0.04 0.93 0.41 2kfkA12 ILE 16 HD13 -0.36 -0.00 -0.04 -0.04 0.88 0.43 2kfkA12 PHE 17 H 0.27 0.45 0.30 -0.55 8.34 8.81 2kfkA12 PHE 17 HA 0.01 0.23 0.97 -0.75 4.62 5.09 2kfkA12 PHE 17 HB2 0.12 -0.07 -0.04 -0.04 3.15 3.12 2kfkA12 PHE 17 HB3 0.03 0.05 0.05 -0.04 3.06 3.15 2kfkA12 PHE 17 HD2 -0.01 -0.02 -0.11 -0.04 7.28 7.10 2kfkA12 PHE 17 HE2 -0.02 0.01 -0.08 -0.04 7.38 7.25 2kfkA12 PHE 17 HZ -0.06 0.01 -0.10 -0.04 7.32 7.12 2kfkA12 ALA 18 H 0.25 0.25 0.17 -0.55 8.40 8.52 2kfkA12 ALA 18 HA 0.20 0.19 0.97 -0.75 4.34 4.94 2kfkA12 ALA 18 HB3 0.06 0.01 -0.05 -0.04 1.41 1.39 2kfkA12 LEU 19 H 0.35 0.78 0.31 -0.55 8.37 9.26 2kfkA12 LEU 19 HA 0.14 0.20 0.88 -0.75 4.35 4.82 2kfkA12 LEU 19 HB2 0.52 0.02 -0.06 -0.04 1.64 2.08 2kfkA12 LEU 19 HB3 0.11 -0.10 0.06 -0.04 1.64 1.67 2kfkA12 LEU 19 HG 0.17 -0.09 -0.67 -0.04 1.64 1.02 2kfkA12 LEU 19 HD13 -0.83 -0.02 -0.39 -0.04 0.93 -0.36 2kfkA12 LEU 19 HD23 -0.06 0.06 -0.08 -0.04 0.89 0.77 2kfkA12 MET 20 H 0.08 0.17 0.11 -0.55 8.47 8.29 2kfkA12 MET 20 HA 0.07 0.84 1.15 -0.75 4.52 5.83 2kfkA12 MET 20 HB2 0.04 -0.08 -0.05 -0.04 2.15 2.02 2kfkA12 MET 20 HB3 0.05 0.06 -0.13 -0.04 2.03 1.97 2kfkA12 MET 20 HG2 0.04 -0.02 0.09 -0.04 2.63 2.70 2kfkA12 MET 20 HG3 0.03 -0.05 0.14 -0.04 2.56 2.64 2kfkA12 MET 20 HE3 0.02 -0.01 -0.04 -0.04 2.10 2.02 2kfkA12 LEU 21 H 0.07 0.34 0.21 -0.55 8.37 8.44 2kfkA12 LEU 21 HA 0.05 0.15 1.00 -0.75 4.35 4.80 2kfkA12 LEU 21 HB2 0.08 0.04 0.12 -0.04 1.64 1.84 2kfkA12 LEU 21 HB3 0.06 -0.03 0.02 -0.04 1.64 1.66 2kfkA12 LEU 21 HG 0.12 -0.02 -0.11 -0.04 1.64 1.59 2kfkA12 LEU 21 HD13 0.05 0.04 -0.20 -0.04 0.93 0.79 2kfkA12 LEU 21 HD23 0.22 0.01 -0.24 -0.04 0.89 0.84 2kfkA12 LYS 22 H 0.03 0.14 0.17 -0.55 8.42 8.20 2kfkA12 LYS 22 HA 0.03 0.19 0.47 -0.75 4.32 4.25 2kfkA12 LYS 22 HB2 0.02 -0.10 0.08 -0.04 1.87 1.83 2kfkA12 LYS 22 HB3 0.02 -0.03 0.16 -0.04 1.79 1.90 2kfkA12 LYS 22 HG2 0.02 0.00 0.07 -0.04 1.46 1.51 2kfkA12 LYS 22 HG3 0.02 0.33 0.15 -0.04 1.46 1.92 2kfkA12 LYS 22 HD2 0.02 0.02 0.06 -0.04 1.69 1.75 2kfkA12 LYS 22 HD3 0.02 -0.10 0.07 -0.04 1.68 1.64 2kfkA12 LYS 22 HE2 0.02 0.04 -0.02 -0.04 2.99 3.00 2kfkA12 LYS 22 HE3 0.01 0.05 -0.00 -0.04 2.99 3.01 2kfkA12 GLY 23 H 0.02 0.21 0.09 -0.55 8.43 8.21 2kfkA12 GLY 23 HA2 0.03 0.17 0.38 -0.51 4.01 4.07 2kfkA12 GLY 23 HA3 0.02 0.06 0.34 -0.51 4.01 3.92 2kfkA12 ASP 24 H 0.03 -0.01 -0.97 -0.55 8.40 6.90 2kfkA12 ASP 24 HA 0.02 0.21 0.64 -0.75 4.63 4.75 2kfkA12 ASP 24 HB2 0.02 -0.03 -0.27 -0.04 2.71 2.39 2kfkA12 ASP 24 HB3 0.02 -0.03 -0.06 -0.04 2.70 2.59 2kfkA12 THR 25 H 0.03 0.32 -0.07 -0.55 8.28 8.01 2kfkA12 THR 25 HA 0.03 -0.01 0.41 -0.75 4.39 4.06 2kfkA12 THR 25 HB 0.05 0.08 -0.00 -0.04 4.32 4.40 2kfkA12 THR 25 HG23 0.04 0.03 -0.08 -0.04 1.22 1.18 2kfkA12 THR 26 H 0.03 0.09 0.19 -0.55 8.28 8.04 2kfkA12 THR 26 HA 0.07 0.20 0.77 -0.75 4.39 4.67 2kfkA12 THR 26 HB 0.02 -0.14 0.02 -0.04 4.32 4.18 2kfkA12 THR 26 HG23 0.09 -0.02 0.13 -0.04 1.22 1.38 2kfkA12 TYR 27 H 0.20 0.10 0.08 -0.55 8.29 8.12 2kfkA12 TYR 27 HA 0.04 0.12 0.25 -0.75 4.56 4.21 2kfkA12 TYR 27 HB2 0.03 0.03 -0.59 -0.04 3.06 2.49 2kfkA12 TYR 27 HB3 0.02 -0.15 -0.20 -0.04 2.98 2.60 2kfkA12 TYR 27 HD2 0.01 -0.04 -0.07 -0.04 7.15 7.01 2kfkA12 TYR 27 HE2 -0.04 0.03 0.06 -0.04 6.85 6.87 2kfkA12 LYS 28 H -0.19 0.12 -0.03 -0.55 8.42 7.76 2kfkA12 LYS 28 HA -0.84 0.12 0.32 -0.75 4.32 3.16 2kfkA12 LYS 28 HB2 -0.11 -0.05 0.02 -0.04 1.87 1.69 2kfkA12 LYS 28 HB3 -0.18 0.11 0.02 -0.04 1.79 1.70 2kfkA12 LYS 28 HG2 -0.11 0.10 0.07 -0.04 1.46 1.48 2kfkA12 LYS 28 HG3 0.03 -0.11 0.12 -0.04 1.46 1.46 2kfkA12 LYS 28 HD2 0.11 -0.01 0.06 -0.04 1.69 1.81 2kfkA12 LYS 28 HD3 0.01 -0.01 0.03 -0.04 1.68 1.66 2kfkA12 LYS 28 HE2 -0.01 0.03 0.01 -0.04 2.99 2.98 2kfkA12 LYS 28 HE3 0.03 0.03 0.03 -0.04 2.99 3.04 2kfkA12 GLU 29 H -0.09 -0.07 -0.73 -0.55 8.60 7.16 2kfkA12 GLU 29 HA -0.06 0.10 0.36 -0.75 4.29 3.94 2kfkA12 GLU 29 HB2 -0.01 -0.12 0.10 -0.04 2.09 2.01 2kfkA12 GLU 29 HB3 -0.00 0.17 0.12 -0.04 1.99 2.24 2kfkA12 GLU 29 HG2 0.00 0.03 -0.07 -0.04 2.34 2.27 2kfkA12 GLU 29 HG3 -0.02 0.06 0.03 -0.04 2.34 2.38 2kfkA12 LEU 30 H -0.02 0.52 0.00 -0.55 8.37 8.33 2kfkA12 LEU 30 HA 0.01 0.02 0.31 -0.75 4.35 3.94 2kfkA12 LEU 30 HB2 0.10 -0.03 -0.02 -0.04 1.64 1.65 2kfkA12 LEU 30 HB3 0.07 0.05 0.17 -0.04 1.64 1.88 2kfkA12 LEU 30 HG 0.21 -0.05 -0.10 -0.04 1.64 1.65 2kfkA12 LEU 30 HD13 0.16 -0.01 -0.33 -0.04 0.93 0.71 2kfkA12 LEU 30 HD23 0.18 0.00 -0.09 -0.04 0.89 0.93 2kfkA12 ARG 31 H -0.15 0.74 -0.20 -0.55 8.46 8.31 2kfkA12 ARG 31 HA 0.18 0.01 0.34 -0.75 4.34 4.11 2kfkA12 ARG 31 HB2 -0.36 -0.04 -0.05 -0.04 1.90 1.40 2kfkA12 ARG 31 HB3 -0.24 0.07 0.05 -0.04 1.80 1.64 2kfkA12 ARG 31 HG2 -0.41 0.02 -0.07 -0.04 1.67 1.18 2kfkA12 ARG 31 HG3 0.00 -0.03 -0.01 -0.04 1.67 1.59 2kfkA12 ARG 31 HD2 -0.26 -0.09 -0.02 -0.04 3.22 2.81 2kfkA12 ARG 31 HD3 -0.31 0.02 0.02 -0.04 3.22 2.91 2kfkA12 SER 32 H -0.08 0.73 -0.05 -0.55 8.46 8.50 2kfkA12 SER 32 HA 0.03 -0.01 0.37 -0.75 4.49 4.13 2kfkA12 SER 32 HB2 -0.06 -0.04 0.13 -0.04 3.95 3.94 2kfkA12 SER 32 HB3 -0.06 0.10 0.13 -0.04 3.93 4.06 2kfkA12 LYS 33 H -0.09 0.28 -0.71 -0.55 8.42 7.35 2kfkA12 LYS 33 HA -0.12 0.05 0.46 -0.75 4.32 3.95 2kfkA12 LYS 33 HB2 -0.16 0.34 0.16 -0.04 1.87 2.17 2kfkA12 LYS 33 HB3 -0.17 -0.07 -0.09 -0.04 1.79 1.42 2kfkA12 LYS 33 HG2 -0.05 -0.02 -0.02 -0.04 1.46 1.33 2kfkA12 LYS 33 HG3 -0.03 0.02 -0.08 -0.04 1.46 1.32 2kfkA12 LYS 33 HD2 0.04 -0.07 -0.15 -0.04 1.69 1.47 2kfkA12 LYS 33 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 2kfkA12 LYS 33 HE2 0.02 0.07 0.11 -0.04 2.99 3.16 2kfkA12 LYS 33 HE3 -0.01 -0.00 0.02 -0.04 2.99 2.96 2kfkA12 ILE 34 H -0.29 0.38 -0.05 -0.55 8.25 7.75 2kfkA12 ILE 34 HA -0.60 0.04 0.38 -0.75 4.18 3.25 2kfkA12 ILE 34 HB -0.30 0.10 0.07 -0.04 1.89 1.72 2kfkA12 ILE 34 HG12 -0.61 -0.09 -0.14 -0.04 1.49 0.62 2kfkA12 ILE 34 HG13 -1.18 0.01 -0.15 -0.04 1.21 -0.15 2kfkA12 ILE 34 HG23 -0.79 -0.03 -0.24 -0.04 0.93 -0.17 2kfkA12 ILE 34 HD13 -0.48 -0.01 -0.16 -0.04 0.88 0.19 2kfkA12 ALA 35 H -0.46 0.47 -0.21 -0.55 8.40 7.65 2kfkA12 ALA 35 HA -1.22 0.00 0.31 -0.75 4.34 2.68 2kfkA12 ALA 35 HB3 0.03 0.03 0.05 -0.04 1.41 1.47 2kfkA12 PRO 36 HA -0.17 0.01 0.28 -0.51 4.44 4.05 2kfkA12 PRO 36 HB2 -0.13 0.01 -0.04 -0.04 2.28 2.08 2kfkA12 PRO 36 HB3 -0.11 -0.06 0.08 -0.04 2.02 1.89 2kfkA12 PRO 36 HG2 -0.19 0.26 0.03 -0.04 2.03 2.09 2kfkA12 PRO 36 HG3 -0.12 -0.02 0.11 -0.04 2.03 1.97 2kfkA12 PRO 36 HD2 -0.27 -0.14 -0.62 -0.04 3.68 2.60 2kfkA12 PRO 36 HD3 -0.14 0.05 0.11 -0.04 3.65 3.63 2kfkA12 ARG 37 H -0.47 0.15 -0.95 -0.55 8.46 6.63 2kfkA12 ARG 37 HA -0.32 0.05 0.63 -0.75 4.34 3.95 2kfkA12 ARG 37 HB2 -1.37 -0.05 -0.00 -0.04 1.90 0.44 2kfkA12 ARG 37 HB3 -0.68 -0.10 0.04 -0.04 1.80 1.02 2kfkA12 ARG 37 HG2 -0.49 0.05 0.13 -0.04 1.67 1.32 2kfkA12 ARG 37 HG3 -0.44 -0.19 -0.02 -0.04 1.67 0.97 2kfkA12 ARG 37 HD2 -0.21 -0.09 -0.16 -0.04 3.22 2.73 2kfkA12 ARG 37 HD3 -0.17 0.03 -0.01 -0.04 3.22 3.02 2kfkA12 ILE 38 H -0.77 0.50 0.07 -0.55 8.25 7.51 2kfkA12 ILE 38 HA -0.65 0.01 0.39 -0.75 4.18 3.17 2kfkA12 ILE 38 HB -0.61 -0.25 0.09 -0.04 1.89 1.08 2kfkA12 ILE 38 HG12 -0.95 0.02 -0.01 -0.04 1.49 0.52 2kfkA12 ILE 38 HG13 -0.97 0.16 0.09 -0.04 1.21 0.45 2kfkA12 ILE 38 HG23 -1.72 -0.04 -0.03 -0.04 0.93 -0.90 2kfkA12 ILE 38 HD13 -1.23 -0.06 -0.25 -0.04 0.88 -0.70 2kfkA12 ASP 39 H -0.37 0.04 0.08 -0.55 8.40 7.60 2kfkA12 ASP 39 HA -0.11 0.31 0.82 -0.75 4.63 4.90 2kfkA12 ASP 39 HB2 -0.00 -0.06 0.06 -0.04 2.71 2.67 2kfkA12 ASP 39 HB3 0.01 -0.04 0.16 -0.04 2.70 2.78 2kfkA12 THR 40 H -0.23 0.22 -0.15 -0.55 8.28 7.57 2kfkA12 THR 40 HA 0.01 0.18 0.71 -0.75 4.39 4.54 2kfkA12 THR 40 HB 0.08 0.07 -0.21 -0.04 4.32 4.21 2kfkA12 THR 40 HG23 0.13 -0.03 -0.34 -0.04 1.22 0.93 2kfkA12 ASP 41 H 0.07 0.17 0.11 -0.55 8.40 8.20 2kfkA12 ASP 41 HA 0.26 0.25 0.76 -0.75 4.63 5.14 2kfkA12 ASP 41 HB2 0.05 0.01 0.12 -0.04 2.71 2.84 2kfkA12 ASP 41 HB3 0.04 0.07 -0.02 -0.04 2.70 2.75 2kfkA12 ASN 42 H 0.16 0.01 -0.22 -0.55 8.53 7.93 2kfkA12 ASN 42 HA -0.08 0.24 0.88 -0.75 4.76 5.04 2kfkA12 ASN 42 HB2 0.02 0.01 0.09 -0.04 2.88 2.96 2kfkA12 ASN 42 HB3 0.02 0.05 -0.03 -0.04 2.79 2.79 2kfkA12 ASN 42 HD21 0.07 -0.15 0.14 -0.04 7.03 7.05 2kfkA12 ASN 42 HD22 0.09 0.08 0.13 -0.04 7.74 7.99 2kfkA12 PHE 43 H -0.54 0.35 -0.06 -0.55 8.34 7.54 2kfkA12 PHE 43 HA 0.13 0.24 0.79 -0.75 4.62 5.03 2kfkA12 PHE 43 HB2 0.07 0.04 -0.15 -0.04 3.15 3.08 2kfkA12 PHE 43 HB3 -0.02 -0.05 -0.35 -0.04 3.06 2.59 2kfkA12 PHE 43 HD2 -0.04 -0.07 -0.56 -0.04 7.28 6.57 2kfkA12 PHE 43 HE2 -0.10 -0.02 -0.04 -0.04 7.38 7.17 2kfkA12 PHE 43 HZ -0.13 0.15 -0.15 -0.04 7.32 7.15 2kfkA12 LYS 44 H 0.27 0.83 0.31 -0.55 8.42 9.28 2kfkA12 LYS 44 HA 0.03 0.20 0.98 -0.75 4.32 4.77 2kfkA12 LYS 44 HB2 0.09 0.00 0.01 -0.04 1.87 1.93 2kfkA12 LYS 44 HB3 0.05 -0.01 -0.09 -0.04 1.79 1.71 2kfkA12 LYS 44 HG2 0.22 -0.14 0.07 -0.04 1.46 1.56 2kfkA12 LYS 44 HG3 0.11 0.01 -0.14 -0.04 1.46 1.40 2kfkA12 LYS 44 HD2 0.07 -0.10 -0.21 -0.04 1.69 1.41 2kfkA12 LYS 44 HD3 0.15 0.22 -0.49 -0.04 1.68 1.52 2kfkA12 LYS 44 HE2 0.04 -0.04 -0.09 -0.04 2.99 2.86 2kfkA12 LYS 44 HE3 0.04 -0.05 -0.06 -0.04 2.99 2.88 2kfkA12 LEU 45 H 0.15 0.23 0.17 -0.55 8.37 8.37 2kfkA12 LEU 45 HA 0.26 0.28 0.88 -0.75 4.35 5.01 2kfkA12 LEU 45 HB2 0.22 0.03 0.04 -0.04 1.64 1.89 2kfkA12 LEU 45 HB3 0.27 -0.02 -0.07 -0.04 1.64 1.78 2kfkA12 LEU 45 HG 0.17 0.02 -0.19 -0.04 1.64 1.60 2kfkA12 LEU 45 HD13 0.25 0.07 -0.22 -0.04 0.93 0.99 2kfkA12 LEU 45 HD23 0.30 0.02 -0.21 -0.04 0.89 0.96 2kfkA12 GLN 46 H 0.21 0.25 0.17 -0.55 8.47 8.56 2kfkA12 GLN 46 HA 0.10 -0.03 1.00 -0.75 4.36 4.67 2kfkA12 GLN 46 HB2 0.05 0.06 -0.42 -0.04 2.15 1.80 2kfkA12 GLN 46 HB3 0.07 -0.03 -0.29 -0.04 2.02 1.73 2kfkA12 GLN 46 HG2 0.14 0.16 -0.09 -0.04 2.40 2.57 2kfkA12 GLN 46 HG3 0.11 -0.18 0.03 -0.04 2.39 2.31 2kfkA12 GLN 46 HE21 -0.07 0.03 -0.07 -0.04 6.97 6.82 2kfkA12 GLN 46 HE22 0.00 -0.01 -0.14 -0.04 7.69 7.50 2kfkA12 THR 47 H 0.07 0.60 0.26 -0.55 8.28 8.65 2kfkA12 THR 47 HA 0.06 0.31 0.61 -0.75 4.39 4.61 2kfkA12 THR 47 HB 0.03 0.09 0.01 -0.04 4.32 4.42 2kfkA12 THR 47 HG23 0.06 -0.03 -0.05 -0.04 1.22 1.16 2kfkA12 LYS 48 H -0.00 0.63 0.02 -0.55 8.42 8.52 2kfkA12 LYS 48 HA -0.05 -0.05 0.62 -0.75 4.32 4.09 2kfkA12 LYS 48 HB2 -0.14 -0.01 -0.34 -0.04 1.87 1.34 2kfkA12 LYS 48 HB3 -0.26 -0.01 -0.17 -0.04 1.79 1.30 2kfkA12 LYS 48 HG2 -0.15 -0.02 -0.01 -0.04 1.46 1.24 2kfkA12 LYS 48 HG3 -0.45 0.04 -0.12 -0.04 1.46 0.89 2kfkA12 LYS 48 HD2 -0.14 0.05 -0.27 -0.04 1.69 1.29 2kfkA12 LYS 48 HD3 -0.21 0.07 -0.12 -0.04 1.68 1.38 2kfkA12 LYS 48 HE2 -0.94 0.01 -0.16 -0.04 2.99 1.86 2kfkA12 LYS 48 HE3 -0.24 -0.07 -0.31 -0.04 2.99 2.32 2kfkA12 LEU 49 H -0.03 -0.03 0.15 -0.55 8.37 7.91 2kfkA12 LEU 49 HA 0.05 0.30 0.79 -0.75 4.35 4.74 2kfkA12 LEU 49 HB2 0.38 -0.07 0.13 -0.04 1.64 2.04 2kfkA12 LEU 49 HB3 0.11 0.14 -0.01 -0.04 1.64 1.84 2kfkA12 LEU 49 HG 0.05 0.09 -0.19 -0.04 1.64 1.55 2kfkA12 LEU 49 HD13 0.03 -0.06 -0.13 -0.04 0.93 0.73 2kfkA12 LEU 49 HD23 0.12 0.03 -0.05 -0.04 0.89 0.95 2kfkA12 PHE 50 H 0.38 0.19 0.11 -0.55 8.34 8.47 2kfkA12 PHE 50 HA -0.02 0.11 0.30 -0.75 4.62 4.25 2kfkA12 PHE 50 HB2 -0.01 0.07 0.07 -0.04 3.15 3.24 2kfkA12 PHE 50 HB3 -0.01 0.01 0.14 -0.04 3.06 3.16 2kfkA12 PHE 50 HD2 -0.01 -0.07 -0.02 -0.04 7.28 7.13 2kfkA12 PHE 50 HE2 -0.01 0.02 -0.04 -0.04 7.38 7.31 2kfkA12 PHE 50 HZ -0.01 0.03 -0.03 -0.04 7.32 7.27 2kfkA12 ASP 51 H -0.52 -0.13 -0.61 -0.55 8.40 6.59 2kfkA12 ASP 51 HA -0.52 0.19 0.62 -0.75 4.63 4.16 2kfkA12 ASP 51 HB2 -1.07 -0.02 0.01 -0.04 2.71 1.60 2kfkA12 ASP 51 HB3 -0.31 -0.24 -0.03 -0.04 2.70 2.07 2kfkA12 GLY 52 H -0.15 -0.16 0.01 -0.55 8.43 7.59 2kfkA12 GLY 52 HA2 -0.11 -0.07 0.32 -0.51 4.01 3.64 2kfkA12 GLY 52 HA3 -0.11 0.27 0.72 -0.51 4.01 4.38 2kfkA12 SER 53 H -0.12 -0.07 -0.19 -0.55 8.46 7.54 2kfkA12 SER 53 HA -0.05 0.23 0.77 -0.75 4.49 4.68 2kfkA12 SER 53 HB2 -0.10 -0.06 -0.04 -0.04 3.95 3.71 2kfkA12 SER 53 HB3 -0.06 0.03 0.17 -0.04 3.93 4.03 2kfkA12 GLY 54 H -0.02 0.17 -0.20 -0.55 8.43 7.83 2kfkA12 GLY 54 HA2 0.02 0.05 0.50 -0.51 4.01 4.07 2kfkA12 GLY 54 HA3 0.02 0.30 0.45 -0.51 4.01 4.26 2kfkA12 GLU 55 H 0.03 0.10 0.18 -0.55 8.60 8.36 2kfkA12 GLU 55 HA 0.01 0.23 0.75 -0.75 4.29 4.53 2kfkA12 GLU 55 HB2 0.02 0.02 0.05 -0.04 2.09 2.13 2kfkA12 GLU 55 HB3 0.02 0.05 0.05 -0.04 1.99 2.07 2kfkA12 GLU 55 HG2 0.03 -0.02 0.09 -0.04 2.34 2.40 2kfkA12 GLU 55 HG3 0.04 -0.07 -0.33 -0.04 2.34 1.94 2kfkA12 GLU 56 H 0.01 0.18 0.15 -0.55 8.60 8.39 2kfkA12 GLU 56 HA 0.06 0.19 0.96 -0.75 4.29 4.75 2kfkA12 GLU 56 HB2 0.02 0.04 0.05 -0.04 2.09 2.17 2kfkA12 GLU 56 HB3 0.01 -0.08 0.15 -0.04 1.99 2.03 2kfkA12 GLU 56 HG2 0.04 -0.06 -0.18 -0.04 2.34 2.10 2kfkA12 GLU 56 HG3 0.07 0.15 -0.08 -0.04 2.34 2.44 2kfkA12 ILE 57 H 0.10 0.38 0.09 -0.55 8.25 8.28 2kfkA12 ILE 57 HA 0.06 -0.09 0.49 -0.75 4.18 3.88 2kfkA12 ILE 57 HB 0.20 -0.03 -0.02 -0.04 1.89 1.99 2kfkA12 ILE 57 HG12 0.17 0.13 -0.24 -0.04 1.49 1.51 2kfkA12 ILE 57 HG13 0.22 0.05 -0.15 -0.04 1.21 1.29 2kfkA12 ILE 57 HG23 0.11 -0.04 -0.13 -0.04 0.93 0.82 2kfkA12 ILE 57 HD13 0.14 0.00 -0.25 -0.04 0.88 0.73 2kfkA12 LYS 58 H -0.06 0.09 0.41 -0.55 8.42 8.31 2kfkA12 LYS 58 HA -0.45 0.23 0.94 -0.75 4.32 4.28 2kfkA12 LYS 58 HB2 -0.20 -0.01 0.07 -0.04 1.87 1.68 2kfkA12 LYS 58 HB3 -0.35 0.01 0.10 -0.04 1.79 1.50 2kfkA12 LYS 58 HG2 -0.07 0.02 -0.12 -0.04 1.46 1.26 2kfkA12 LYS 58 HG3 -0.04 0.02 -0.57 -0.04 1.46 0.83 2kfkA12 LYS 58 HD2 -0.08 -0.02 -0.00 -0.04 1.69 1.55 2kfkA12 LYS 58 HD3 -0.03 0.01 -0.03 -0.04 1.68 1.59 2kfkA12 LYS 58 HE2 -0.03 0.12 0.14 -0.04 2.99 3.18 2kfkA12 LYS 58 HE3 -0.07 -0.09 0.09 -0.04 2.99 2.87 2kfkA12 THR 59 H -0.11 -0.01 0.26 -0.55 8.28 7.87 2kfkA12 THR 59 HA -0.18 0.27 1.03 -0.75 4.39 4.75 2kfkA12 THR 59 HB -0.07 0.12 0.15 -0.04 4.32 4.48 2kfkA12 THR 59 HG23 -0.09 0.04 0.03 -0.04 1.22 1.16 2kfkA12 ASP 60 H 0.06 0.29 0.23 -0.55 8.40 8.43 2kfkA12 ASP 60 HA 0.13 -0.03 0.45 -0.75 4.63 4.43 2kfkA12 ASP 60 HB2 0.07 0.19 0.14 -0.04 2.71 3.06 2kfkA12 ASP 60 HB3 0.09 -0.05 0.25 -0.04 2.70 2.95 2kfkA12 SER 61 H 0.03 0.10 -0.16 -0.55 8.46 7.88 2kfkA12 SER 61 HA 0.03 0.14 0.35 -0.75 4.49 4.26 2kfkA12 SER 61 HB2 0.01 -0.02 0.10 -0.04 3.95 4.00 2kfkA12 SER 61 HB3 0.01 0.02 -0.06 -0.04 3.93 3.86 2kfkA12 GLN 62 H 0.04 0.18 -0.58 -0.55 8.47 7.56 2kfkA12 GLN 62 HA 0.04 0.23 0.74 -0.75 4.36 4.61 2kfkA12 GLN 62 HB2 0.06 -0.07 0.07 -0.04 2.15 2.17 2kfkA12 GLN 62 HB3 0.04 0.07 -0.04 -0.04 2.02 2.05 2kfkA12 GLN 62 HG2 0.01 0.04 -0.12 -0.04 2.40 2.30 2kfkA12 GLN 62 HG3 0.01 -0.06 0.10 -0.04 2.39 2.40 2kfkA12 GLN 62 HE21 -0.01 0.10 0.03 -0.04 6.97 7.05 2kfkA12 GLN 62 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.64 2kfkA12 VAL 63 H 0.09 0.26 0.05 -0.55 8.24 8.09 2kfkA12 VAL 63 HA 0.12 0.08 0.24 -0.75 4.13 3.82 2kfkA12 VAL 63 HB 0.16 0.07 -0.06 -0.04 2.12 2.24 2kfkA12 VAL 63 HG13 0.21 -0.03 -0.11 -0.04 0.97 0.99 2kfkA12 VAL 63 HG23 0.10 0.04 -0.61 -0.04 0.95 0.44 2kfkA12 SER 64 H 0.08 0.36 -0.32 -0.55 8.46 8.02 2kfkA12 SER 64 HA 0.06 0.07 0.31 -0.75 4.49 4.17 2kfkA12 SER 64 HB2 0.05 0.21 0.11 -0.04 3.95 4.28 2kfkA12 SER 64 HB3 0.04 -0.08 0.01 -0.04 3.93 3.86 2kfkA12 ASN 65 H 0.04 0.21 -0.31 -0.55 8.53 7.93 2kfkA12 ASN 65 HA 0.03 -0.02 0.36 -0.75 4.76 4.38 2kfkA12 ASN 65 HB2 0.03 0.31 0.28 -0.04 2.88 3.46 2kfkA12 ASN 65 HB3 0.03 0.05 0.11 -0.04 2.79 2.94 2kfkA12 ASN 65 HD21 0.01 -0.01 0.05 -0.04 7.03 7.04 2kfkA12 ASN 65 HD22 0.02 0.05 0.09 -0.04 7.74 7.86 2kfkA12 ILE 66 H 0.06 0.49 -0.77 -0.55 8.25 7.48 2kfkA12 ILE 66 HA 0.03 -0.06 0.49 -0.75 4.18 3.89 2kfkA12 ILE 66 HB 0.09 0.17 0.08 -0.04 1.89 2.19 2kfkA12 ILE 66 HG12 0.06 0.06 -0.17 -0.04 1.49 1.39 2kfkA12 ILE 66 HG13 0.04 -0.05 -0.12 -0.04 1.21 1.04 2kfkA12 ILE 66 HG23 0.04 0.01 -0.14 -0.04 0.93 0.80 2kfkA12 ILE 66 HD13 0.08 -0.04 -0.42 -0.04 0.88 0.46 2kfkA12 ILE 67 H 0.05 0.61 -0.01 -0.55 8.25 8.36 2kfkA12 ILE 67 HA 0.04 0.04 0.46 -0.75 4.18 3.96 2kfkA12 ILE 67 HB 0.05 -0.02 0.10 -0.04 1.89 1.98 2kfkA12 ILE 67 HG12 0.04 0.19 0.05 -0.04 1.49 1.73 2kfkA12 ILE 67 HG13 0.03 -0.07 -0.33 -0.04 1.21 0.80 2kfkA12 ILE 67 HG23 0.08 -0.05 0.05 -0.04 0.93 0.97 2kfkA12 ILE 67 HD13 0.04 -0.12 0.02 -0.04 0.88 0.78 2kfkA12 GLN 68 H 0.03 0.37 -0.18 -0.55 8.47 8.14 2kfkA12 GLN 68 HA 0.02 0.11 0.56 -0.75 4.36 4.29 2kfkA12 GLN 68 HB2 0.02 -0.00 0.11 -0.04 2.15 2.24 2kfkA12 GLN 68 HB3 0.02 -0.01 0.02 -0.04 2.02 2.01 2kfkA12 GLN 68 HG2 0.03 -0.01 -0.13 -0.04 2.40 2.25 2kfkA12 GLN 68 HG3 0.03 -0.01 -0.40 -0.04 2.39 1.97 2kfkA12 GLN 68 HE21 0.02 -0.05 -0.08 -0.04 6.97 6.82 2kfkA12 GLN 68 HE22 0.02 -0.00 -0.05 -0.04 7.69 7.62 2kfkA12 ALA 69 H 0.02 0.64 0.15 -0.55 8.40 8.67 2kfkA12 ALA 69 HA 0.01 0.01 0.39 -0.75 4.34 3.99 2kfkA12 ALA 69 HB3 0.01 -0.07 0.13 -0.04 1.41 1.44 2kfkA12 LYS 70 H 0.01 0.04 -0.94 -0.55 8.42 6.98 2kfkA12 LYS 70 HA -0.00 0.09 0.23 -0.75 4.32 3.89 2kfkA12 LYS 70 HB2 0.00 0.20 0.17 -0.04 1.87 2.20 2kfkA12 LYS 70 HB3 -0.00 -0.06 0.20 -0.04 1.79 1.88 2kfkA12 LYS 70 HG2 0.01 0.14 -0.24 -0.04 1.46 1.33 2kfkA12 LYS 70 HG3 0.01 -0.00 -0.19 -0.04 1.46 1.23 2kfkA12 LYS 70 HD2 0.01 -0.05 0.03 -0.04 1.69 1.64 2kfkA12 LYS 70 HD3 0.00 -0.05 0.04 -0.04 1.68 1.63 2kfkA12 LYS 70 HE2 -0.00 0.11 0.11 -0.04 2.99 3.17 2kfkA12 LYS 70 HE3 0.00 0.09 0.03 -0.04 2.99 3.08 2kfkA12 LEU 71 H 0.01 0.15 0.00 -0.55 8.37 7.98 2kfkA12 LEU 71 HA 0.00 0.04 0.45 -0.75 4.35 4.10 2kfkA12 LEU 71 HB2 0.02 -0.12 0.11 -0.04 1.64 1.62 2kfkA12 LEU 71 HB3 0.02 0.04 -0.09 -0.04 1.64 1.57 2kfkA12 LEU 71 HG 0.02 -0.04 -0.04 -0.04 1.64 1.54 2kfkA12 LEU 71 HD13 0.01 -0.02 -0.26 -0.04 0.93 0.62 2kfkA12 LEU 71 HD23 0.03 -0.01 -0.18 -0.04 0.89 0.69 2kfkA12 LYS 72 H -0.00 0.12 0.23 -0.55 8.42 8.21 2kfkA12 LYS 72 HA -0.05 0.08 0.57 -0.75 4.32 4.17 2kfkA12 LYS 72 HB2 -0.04 0.14 0.11 -0.04 1.87 2.03 2kfkA12 LYS 72 HB3 0.06 -0.02 0.10 -0.04 1.79 1.89 2kfkA12 LYS 72 HG2 0.01 0.05 0.16 -0.04 1.46 1.64 2kfkA12 LYS 72 HG3 0.00 0.04 0.17 -0.04 1.46 1.63 2kfkA12 LYS 72 HD2 0.07 -0.00 0.03 -0.04 1.69 1.74 2kfkA12 LYS 72 HD3 0.03 -0.00 0.04 -0.04 1.68 1.70 2kfkA12 LYS 72 HE2 -0.03 0.04 -0.08 -0.04 2.99 2.88 2kfkA12 LYS 72 HE3 0.13 -0.00 -0.05 -0.04 2.99 3.02 2kfkA12 ILE 73 H -0.02 0.33 0.15 -0.55 8.25 8.16 2kfkA12 ILE 73 HA 0.09 0.18 1.11 -0.75 4.18 4.80 2kfkA12 ILE 73 HB 0.17 0.22 0.17 -0.04 1.89 2.41 2kfkA12 ILE 73 HG12 0.13 -0.11 -0.32 -0.04 1.49 1.15 2kfkA12 ILE 73 HG13 -0.02 0.19 -0.43 -0.04 1.21 0.90 2kfkA12 ILE 73 HG23 0.36 -0.04 -0.14 -0.04 0.93 1.06 2kfkA12 ILE 73 HD13 0.37 -0.03 -0.16 -0.04 0.88 1.02 2kfkA12 SER 74 H 0.18 0.81 0.40 -0.55 8.46 9.30 2kfkA12 SER 74 HA 0.34 -0.10 1.15 -0.75 4.49 5.13 2kfkA12 SER 74 HB2 0.08 -0.01 0.02 -0.04 3.95 4.00 2kfkA12 SER 74 HB3 0.25 0.06 0.00 -0.04 3.93 4.20 2kfkA12 VAL 75 H 0.35 0.25 0.26 -0.55 8.24 8.55 2kfkA12 VAL 75 HA 0.32 0.40 1.17 -0.75 4.13 5.26 2kfkA12 VAL 75 HB 0.23 -0.10 -0.05 -0.04 2.12 2.17 2kfkA12 VAL 75 HG13 0.26 -0.03 -0.25 -0.04 0.97 0.91 2kfkA12 VAL 75 HG23 0.27 -0.01 -0.14 -0.04 0.95 1.02 2kfkA12 HIS 76 H 0.38 0.53 0.38 -0.55 8.41 9.15 2kfkA12 HIS 76 HA -0.06 0.06 0.85 -0.75 4.63 4.72 2kfkA12 HIS 76 HB2 0.08 -0.00 -0.05 -0.04 3.26 3.25 2kfkA12 HIS 76 HB3 0.02 0.10 0.08 -0.04 3.20 3.35 2kfkA12 HIS 76 HD2 0.09 -0.01 -0.50 -0.04 6.97 6.51 2kfkA12 HIS 76 HE1 -0.04 0.05 0.08 -0.04 7.75 7.79 2kfkA12 ASP 77 H 0.07 0.10 0.19 -0.55 8.40 8.21 2kfkA12 ASP 77 HA 0.30 0.20 0.62 -0.75 4.63 4.99 2kfkA12 ASP 77 HB2 0.11 -0.02 0.16 -0.04 2.71 2.92 2kfkA12 ASP 77 HB3 0.11 0.04 -0.00 -0.04 2.70 2.80 2kfkA12 ILE 78 H 0.12 0.31 0.08 -0.55 8.25 8.21 2kfkA12 ILE 78 HA 0.06 0.26 0.71 -0.75 4.18 4.46 2kfkA12 ILE 78 HB 0.02 -0.00 -0.04 -0.04 1.89 1.84 2kfkA12 ILE 78 HG12 0.07 0.04 -0.45 -0.04 1.49 1.11 2kfkA12 ILE 78 HG13 0.09 0.18 -0.69 -0.04 1.21 0.75 2kfkA12 ILE 78 HG23 0.02 0.01 -0.06 -0.04 0.93 0.85 2kfkA12 ILE 78 HD13 -0.08 0.02 -0.31 -0.04 0.88 0.47