============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 2 1.000 -9.701 -4.448 39.214 -99.200 -91.000 PHE 11 1.000 -11.190 -3.492 30.988 -99.200 -91.000 HIS 20 0.900 -13.036 -0.929 28.059 -99.200 -91.000 HIS 24 0.900 -17.261 2.045 27.334 -99.200 -91.000 TYR 30 0.840 -1.873 11.994 28.852 -99.200 -91.000 TYR 34 0.840 4.977 19.448 17.896 -99.200 -91.000 PHE 39 1.000 -2.327 10.964 20.240 -99.200 -91.000 HIS 40 0.900 -6.059 6.306 24.804 -99.200 -91.000 HIS 48 0.900 0.518 12.783 17.318 -99.200 -91.000 PHE 50 1.000 9.586 10.737 21.750 -99.200 -91.000 HIS 52 0.900 3.382 16.440 14.945 -99.200 -91.000 HIS 58 0.900 11.886 2.075 21.320 -99.200 -91.000 PHE 67 1.000 11.350 0.091 12.755 -99.200 -91.000 HIS 76 0.900 12.918 -3.418 10.879 -99.200 -91.000 HIS 80 0.900 16.252 -7.269 9.989 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kmkA12 SER 1 HA -0.81 0.00 0.19 -0.75 4.49 3.12 2kmkA12 SER 1 HB2 -0.21 -0.08 -0.11 -0.04 3.95 3.51 2kmkA12 SER 1 HB3 -0.20 -0.01 -0.01 -0.04 3.93 3.67 2kmkA12 PHE 2 H -0.41 0.55 0.16 -0.55 8.34 8.09 2kmkA12 PHE 2 HA 0.06 0.21 0.94 -0.75 4.62 5.08 2kmkA12 PHE 2 HB2 0.12 -0.11 0.00 -0.04 3.15 3.12 2kmkA12 PHE 2 HB3 0.05 0.05 0.01 -0.04 3.06 3.13 2kmkA12 PHE 2 HD2 0.08 0.04 -0.33 -0.04 7.28 7.03 2kmkA12 PHE 2 HE2 0.04 -0.02 -0.19 -0.04 7.38 7.17 2kmkA12 PHE 2 HZ 0.02 0.01 0.02 -0.04 7.32 7.34 2kmkA12 ASP 3 H 0.17 0.26 0.12 -0.55 8.40 8.40 2kmkA12 ASP 3 HA 0.29 0.17 1.08 -0.75 4.63 5.41 2kmkA12 ASP 3 HB2 0.05 0.01 -0.10 -0.04 2.71 2.64 2kmkA12 ASP 3 HB3 0.08 0.06 0.03 -0.04 2.70 2.84 2kmkA12 CYS 4 H 0.34 0.53 0.28 -0.55 8.50 9.11 2kmkA12 CYS 4 HA 0.16 0.15 0.46 -0.75 4.58 4.60 2kmkA12 CYS 4 HB2 0.50 0.09 0.09 -0.04 2.97 3.61 2kmkA12 CYS 4 HB3 0.32 0.09 0.15 -0.04 2.97 3.48 2kmkA12 LYS 5 H 0.13 0.04 -0.13 -0.55 8.42 7.91 2kmkA12 LYS 5 HA 0.05 0.03 0.23 -0.75 4.32 3.88 2kmkA12 LYS 5 HB2 0.04 0.30 0.24 -0.04 1.87 2.41 2kmkA12 LYS 5 HB3 0.03 -0.00 0.05 -0.04 1.79 1.82 2kmkA12 LYS 5 HG2 0.05 -0.03 -0.10 -0.04 1.46 1.33 2kmkA12 LYS 5 HG3 0.08 -0.02 -0.67 -0.04 1.46 0.81 2kmkA12 LYS 5 HD2 0.05 0.08 -0.08 -0.04 1.69 1.70 2kmkA12 LYS 5 HD3 0.04 -0.03 -0.04 -0.04 1.68 1.60 2kmkA12 LYS 5 HE2 0.05 -0.04 -0.02 -0.04 2.99 2.94 2kmkA12 LYS 5 HE3 0.08 0.09 0.01 -0.04 2.99 3.13 2kmkA12 ILE 6 H 0.05 0.08 -1.10 -0.55 8.25 6.73 2kmkA12 ILE 6 HA -0.12 0.16 0.43 -0.75 4.18 3.89 2kmkA12 ILE 6 HB -1.12 -0.22 0.12 -0.04 1.89 0.62 2kmkA12 ILE 6 HG12 0.04 0.03 0.03 -0.04 1.49 1.55 2kmkA12 ILE 6 HG13 -0.11 0.02 0.06 -0.04 1.21 1.13 2kmkA12 ILE 6 HG23 -0.49 0.03 -0.04 -0.04 0.93 0.39 2kmkA12 ILE 6 HD13 -0.05 0.01 -0.04 -0.04 0.88 0.76 2kmkA12 CYS 7 H 0.05 -0.03 0.00 -0.55 8.50 7.97 2kmkA12 CYS 7 HA 0.03 0.28 0.73 -0.75 4.58 4.86 2kmkA12 CYS 7 HB2 0.16 0.06 0.04 -0.04 2.97 3.19 2kmkA12 CYS 7 HB3 0.28 0.03 0.02 -0.04 2.97 3.26 2kmkA12 GLY 8 H 0.13 -0.20 -0.15 -0.55 8.43 7.66 2kmkA12 GLY 8 HA2 0.05 -0.01 0.15 -0.51 4.01 3.69 2kmkA12 GLY 8 HA3 0.04 0.30 0.80 -0.51 4.01 4.64 2kmkA12 LYS 9 H 0.12 -0.13 0.15 -0.55 8.42 8.01 2kmkA12 LYS 9 HA -0.11 0.28 0.94 -0.75 4.32 4.68 2kmkA12 LYS 9 HB2 -0.00 0.07 -0.06 -0.04 1.87 1.83 2kmkA12 LYS 9 HB3 -0.19 -0.08 0.06 -0.04 1.79 1.53 2kmkA12 LYS 9 HG2 -0.97 0.18 -0.01 -0.04 1.46 0.62 2kmkA12 LYS 9 HG3 -0.29 -0.01 0.15 -0.04 1.46 1.27 2kmkA12 LYS 9 HD2 0.02 -0.04 -0.01 -0.04 1.69 1.62 2kmkA12 LYS 9 HD3 -0.22 0.02 0.02 -0.04 1.68 1.46 2kmkA12 LYS 9 HE2 0.04 0.01 -0.02 -0.04 2.99 2.97 2kmkA12 LYS 9 HE3 0.05 -0.00 -0.00 -0.04 2.99 2.99 2kmkA12 SER 10 H -0.39 0.18 0.16 -0.55 8.46 7.86 2kmkA12 SER 10 HA -0.07 0.17 0.97 -0.75 4.49 4.80 2kmkA12 SER 10 HB2 -0.21 -0.00 -0.01 -0.04 3.95 3.69 2kmkA12 SER 10 HB3 -0.12 0.02 -0.06 -0.04 3.93 3.72 2kmkA12 PHE 11 H 0.10 0.47 0.17 -0.55 8.34 8.52 2kmkA12 PHE 11 HA 0.03 0.06 0.82 -0.75 4.62 4.77 2kmkA12 PHE 11 HB2 0.23 0.08 0.06 -0.04 3.15 3.48 2kmkA12 PHE 11 HB3 0.13 -0.08 -0.02 -0.04 3.06 3.05 2kmkA12 PHE 11 HD2 0.03 0.11 -0.13 -0.04 7.28 7.24 2kmkA12 PHE 11 HE2 -0.16 -0.04 -0.10 -0.04 7.38 7.04 2kmkA12 PHE 11 HZ -1.78 -0.04 -0.08 -0.04 7.32 5.39 2kmkA12 LYS 12 H 0.07 0.18 0.14 -0.55 8.42 8.25 2kmkA12 LYS 12 HA -0.07 0.13 0.43 -0.75 4.32 4.05 2kmkA12 LYS 12 HB2 0.06 -0.06 0.10 -0.04 1.87 1.92 2kmkA12 LYS 12 HB3 0.02 0.06 0.07 -0.04 1.79 1.90 2kmkA12 LYS 12 HG2 -0.05 0.06 0.02 -0.04 1.46 1.45 2kmkA12 LYS 12 HG3 -0.03 -0.03 0.07 -0.04 1.46 1.43 2kmkA12 LYS 12 HD2 -0.02 0.04 0.02 -0.04 1.69 1.69 2kmkA12 LYS 12 HD3 -0.03 0.03 0.01 -0.04 1.68 1.65 2kmkA12 LYS 12 HE2 -0.00 0.03 0.02 -0.04 2.99 2.99 2kmkA12 LYS 12 HE3 0.01 -0.05 0.04 -0.04 2.99 2.95 2kmkA12 ARG 13 H 0.27 0.01 -0.13 -0.55 8.46 8.06 2kmkA12 ARG 13 HA 0.39 0.29 0.92 -0.75 4.34 5.19 2kmkA12 ARG 13 HB2 0.14 -0.02 0.13 -0.04 1.90 2.11 2kmkA12 ARG 13 HB3 0.10 -0.17 0.05 -0.04 1.80 1.73 2kmkA12 ARG 13 HG2 0.14 0.18 -0.09 -0.04 1.67 1.86 2kmkA12 ARG 13 HG3 0.08 0.03 -0.02 -0.04 1.67 1.72 2kmkA12 ARG 13 HD2 0.06 0.10 0.04 -0.04 3.22 3.38 2kmkA12 ARG 13 HD3 0.05 -0.01 0.03 -0.04 3.22 3.25 2kmkA12 SER 14 H -0.09 0.29 0.13 -0.55 8.46 8.24 2kmkA12 SER 14 HA -0.44 0.13 0.34 -0.75 4.49 3.77 2kmkA12 SER 14 HB2 -1.27 0.12 0.09 -0.04 3.95 2.84 2kmkA12 SER 14 HB3 -0.41 0.00 0.12 -0.04 3.93 3.59 2kmkA12 SER 15 H -0.05 0.10 -0.26 -0.55 8.46 7.70 2kmkA12 SER 15 HA -0.06 0.13 0.46 -0.75 4.49 4.26 2kmkA12 SER 15 HB2 -0.03 0.08 0.09 -0.04 3.95 4.05 2kmkA12 SER 15 HB3 0.00 -0.04 0.09 -0.04 3.93 3.94 2kmkA12 THR 16 H 0.06 0.12 -0.16 -0.55 8.28 7.75 2kmkA12 THR 16 HA 0.04 0.05 0.41 -0.75 4.39 4.14 2kmkA12 THR 16 HB 0.31 0.03 0.11 -0.04 4.32 4.73 2kmkA12 THR 16 HG23 0.27 0.01 0.06 -0.04 1.22 1.52 2kmkA12 LEU 17 H -0.02 0.29 -0.51 -0.55 8.37 7.58 2kmkA12 LEU 17 HA -1.44 0.03 0.47 -0.75 4.35 2.66 2kmkA12 LEU 17 HB2 -0.04 0.04 -0.03 -0.04 1.64 1.56 2kmkA12 LEU 17 HB3 -0.10 0.06 0.12 -0.04 1.64 1.68 2kmkA12 LEU 17 HG -0.16 0.02 -0.41 -0.04 1.64 1.04 2kmkA12 LEU 17 HD13 -0.20 -0.01 -0.20 -0.04 0.93 0.48 2kmkA12 LEU 17 HD23 0.04 -0.01 -0.17 -0.04 0.89 0.72 2kmkA12 SER 18 H -0.13 0.56 -0.08 -0.55 8.46 8.27 2kmkA12 SER 18 HA -0.09 0.04 0.42 -0.75 4.49 4.10 2kmkA12 SER 18 HB2 -0.08 0.02 0.16 -0.04 3.95 4.01 2kmkA12 SER 18 HB3 -0.06 0.05 0.28 -0.04 3.93 4.16 2kmkA12 THR 19 H -0.06 0.55 -0.02 -0.55 8.28 8.20 2kmkA12 THR 19 HA -0.01 0.06 0.37 -0.75 4.39 4.05 2kmkA12 THR 19 HB -0.02 0.08 0.09 -0.04 4.32 4.43 2kmkA12 THR 19 HG23 -0.08 -0.01 -0.05 -0.04 1.22 1.04 2kmkA12 HIS 20 H -0.11 0.40 -0.45 -0.55 8.41 7.71 2kmkA12 HIS 20 HA -0.08 0.02 0.48 -0.75 4.63 4.30 2kmkA12 HIS 20 HB2 -0.25 0.06 0.13 -0.04 3.26 3.16 2kmkA12 HIS 20 HB3 -0.87 0.07 0.20 -0.04 3.20 2.56 2kmkA12 HIS 20 HD2 0.05 0.02 -0.18 -0.04 6.97 6.82 2kmkA12 HIS 20 HE1 0.19 0.04 -0.01 -0.04 7.75 7.92 2kmkA12 LEU 21 H -0.10 0.94 0.02 -0.55 8.37 8.68 2kmkA12 LEU 21 HA 0.09 -0.05 0.44 -0.75 4.35 4.07 2kmkA12 LEU 21 HB2 -0.04 0.15 0.23 -0.04 1.64 1.94 2kmkA12 LEU 21 HB3 0.01 -0.04 0.08 -0.04 1.64 1.65 2kmkA12 LEU 21 HG -0.02 -0.00 0.07 -0.04 1.64 1.65 2kmkA12 LEU 21 HD13 -0.02 -0.01 -0.06 -0.04 0.93 0.80 2kmkA12 LEU 21 HD23 0.12 -0.01 0.10 -0.04 0.89 1.06 2kmkA12 LEU 22 H -0.06 0.47 -0.50 -0.55 8.37 7.74 2kmkA12 LEU 22 HA -0.01 -0.01 0.43 -0.75 4.35 4.00 2kmkA12 LEU 22 HB2 0.04 0.24 0.22 -0.04 1.64 2.10 2kmkA12 LEU 22 HB3 0.05 -0.01 0.14 -0.04 1.64 1.78 2kmkA12 LEU 22 HG -0.01 0.27 -0.15 -0.04 1.64 1.71 2kmkA12 LEU 22 HD13 0.05 -0.02 0.02 -0.04 0.93 0.94 2kmkA12 LEU 22 HD23 -0.00 -0.03 -0.04 -0.04 0.89 0.79 2kmkA12 ILE 23 H -0.20 0.40 -0.28 -0.55 8.25 7.62 2kmkA12 ILE 23 HA -0.15 -0.00 0.47 -0.75 4.18 3.74 2kmkA12 ILE 23 HB -0.77 0.16 0.23 -0.04 1.89 1.47 2kmkA12 ILE 23 HG12 -0.10 -0.05 0.05 -0.04 1.49 1.35 2kmkA12 ILE 23 HG13 -0.12 0.21 0.15 -0.04 1.21 1.40 2kmkA12 ILE 23 HG23 -0.30 -0.02 -0.04 -0.04 0.93 0.53 2kmkA12 ILE 23 HD13 -0.19 -0.03 0.03 -0.04 0.88 0.64 2kmkA12 HIS 24 H -0.30 0.33 -0.20 -0.55 8.41 7.70 2kmkA12 HIS 24 HA -0.05 0.10 0.62 -0.75 4.63 4.55 2kmkA12 HIS 24 HB2 -0.02 0.08 0.17 -0.04 3.26 3.45 2kmkA12 HIS 24 HB3 -0.01 0.00 0.08 -0.04 3.20 3.23 2kmkA12 HIS 24 HD2 0.11 -0.01 0.03 -0.04 6.97 7.05 2kmkA12 HIS 24 HE1 0.05 0.03 -0.04 -0.04 7.75 7.75 2kmkA12 SER 25 H 0.00 0.47 -0.07 -0.55 8.46 8.32 2kmkA12 SER 25 HA 0.02 0.11 0.63 -0.75 4.49 4.50 2kmkA12 SER 25 HB2 0.01 -0.04 0.08 -0.04 3.95 3.96 2kmkA12 SER 25 HB3 0.02 -0.01 0.05 -0.04 3.93 3.95 2kmkA12 ASP 26 H -0.03 0.12 -0.66 -0.55 8.40 7.28 2kmkA12 ASP 26 HA -0.05 0.02 0.30 -0.75 4.63 4.15 2kmkA12 ASP 26 HB2 -0.02 0.08 -0.10 -0.04 2.71 2.63 2kmkA12 ASP 26 HB3 -0.04 -0.09 0.09 -0.04 2.70 2.61 2kmkA12 THR 27 H -0.01 0.26 -0.04 -0.55 8.28 7.94 2kmkA12 THR 27 HA -0.02 0.17 0.81 -0.75 4.39 4.61 2kmkA12 THR 27 HB 0.02 -0.08 0.13 -0.04 4.32 4.36 2kmkA12 THR 27 HG23 -0.02 -0.00 -0.03 -0.04 1.22 1.12 2kmkA12 ARG 28 H -0.02 0.24 -0.06 -0.55 8.46 8.07 2kmkA12 ARG 28 HA 0.11 0.15 0.75 -0.75 4.34 4.60 2kmkA12 ARG 28 HB2 -0.04 -0.02 0.02 -0.04 1.90 1.83 2kmkA12 ARG 28 HB3 -0.00 -0.04 -0.49 -0.04 1.80 1.23 2kmkA12 ARG 28 HG2 -0.04 -0.05 -0.90 -0.04 1.67 0.65 2kmkA12 ARG 28 HG3 -0.06 0.09 -0.23 -0.04 1.67 1.42 2kmkA12 ARG 28 HD2 -0.14 0.01 -0.13 -0.04 3.22 2.92 2kmkA12 ARG 28 HD3 -0.16 0.19 -0.15 -0.04 3.22 3.06 2kmkA12 PRO 29 HA -0.12 0.11 0.39 -0.51 4.44 4.30 2kmkA12 PRO 29 HB2 -0.42 -0.00 0.10 -0.04 2.28 1.92 2kmkA12 PRO 29 HB3 -0.17 0.02 0.07 -0.04 2.02 1.91 2kmkA12 PRO 29 HG2 -0.55 -0.02 -0.05 -0.04 2.03 1.38 2kmkA12 PRO 29 HG3 -0.14 0.02 -0.00 -0.04 2.03 1.86 2kmkA12 PRO 29 HD2 0.08 0.15 0.12 -0.04 3.68 3.99 2kmkA12 PRO 29 HD3 -0.02 0.04 -0.46 -0.04 3.65 3.17 2kmkA12 TYR 30 H 0.09 0.36 -0.78 -0.55 8.29 7.42 2kmkA12 TYR 30 HA 0.07 0.23 0.84 -0.75 4.56 4.94 2kmkA12 TYR 30 HB2 0.19 -0.04 -0.14 -0.04 3.06 3.04 2kmkA12 TYR 30 HB3 0.12 -0.05 -0.05 -0.04 2.98 2.96 2kmkA12 TYR 30 HD2 0.07 0.06 -0.32 -0.04 7.15 6.92 2kmkA12 TYR 30 HE2 0.01 0.15 -0.03 -0.04 6.85 6.95 2kmkA12 PRO 31 HA 0.07 0.04 0.43 -0.51 4.44 4.47 2kmkA12 PRO 31 HB2 0.02 0.11 -0.13 -0.04 2.28 2.24 2kmkA12 PRO 31 HB3 0.01 0.04 0.03 -0.04 2.02 2.06 2kmkA12 PRO 31 HG2 0.02 -0.01 0.00 -0.04 2.03 2.01 2kmkA12 PRO 31 HG3 -0.01 0.04 -0.00 -0.04 2.03 2.02 2kmkA12 PRO 31 HD2 0.05 0.06 0.14 -0.04 3.68 3.89 2kmkA12 PRO 31 HD3 -0.02 0.21 -0.44 -0.04 3.65 3.36 2kmkA12 CYS 32 H 0.09 0.41 -0.36 -0.55 8.50 8.10 2kmkA12 CYS 32 HA 0.25 -0.02 0.43 -0.75 4.58 4.49 2kmkA12 CYS 32 HB2 0.10 0.08 0.08 -0.04 2.97 3.19 2kmkA12 CYS 32 HB3 0.12 -0.04 -0.26 -0.04 2.97 2.74 2kmkA12 GLN 33 H 0.12 0.10 0.16 -0.55 8.47 8.30 2kmkA12 GLN 33 HA -0.14 0.19 0.47 -0.75 4.36 4.14 2kmkA12 GLN 33 HB2 -0.80 0.03 -0.01 -0.04 2.15 1.33 2kmkA12 GLN 33 HB3 -0.20 0.05 0.09 -0.04 2.02 1.92 2kmkA12 GLN 33 HG2 0.00 -0.13 0.13 -0.04 2.40 2.36 2kmkA12 GLN 33 HG3 -0.06 0.04 0.03 -0.04 2.39 2.36 2kmkA12 GLN 33 HE21 0.01 0.00 0.01 -0.04 6.97 6.95 2kmkA12 GLN 33 HE22 0.08 0.04 -0.01 -0.04 7.69 7.76 2kmkA12 TYR 34 H 0.09 -0.12 -0.26 -0.55 8.29 7.45 2kmkA12 TYR 34 HA -0.11 0.32 0.92 -0.75 4.56 4.94 2kmkA12 TYR 34 HB2 -1.28 -0.20 0.15 -0.04 3.06 1.70 2kmkA12 TYR 34 HB3 -0.44 0.10 0.02 -0.04 2.98 2.61 2kmkA12 TYR 34 HD2 -0.11 -0.04 -0.00 -0.04 7.15 6.95 2kmkA12 TYR 34 HE2 0.03 0.00 -0.02 -0.04 6.85 6.83 2kmkA12 CYS 35 H 0.26 0.05 0.08 -0.55 8.50 8.35 2kmkA12 CYS 35 HA 0.13 0.26 0.61 -0.75 4.58 4.82 2kmkA12 CYS 35 HB2 0.19 0.07 0.16 -0.04 2.97 3.35 2kmkA12 CYS 35 HB3 0.35 0.03 0.08 -0.04 2.97 3.40 2kmkA12 GLY 36 H 0.13 -0.01 -0.65 -0.55 8.43 7.35 2kmkA12 GLY 36 HA2 0.04 0.26 0.20 -0.51 4.01 4.00 2kmkA12 GLY 36 HA3 0.03 0.15 0.40 -0.51 4.01 4.08 2kmkA12 LYS 37 H 0.10 -0.02 -0.62 -0.55 8.42 7.33 2kmkA12 LYS 37 HA -0.16 0.06 0.35 -0.75 4.32 3.82 2kmkA12 LYS 37 HB2 0.01 -0.09 0.07 -0.04 1.87 1.82 2kmkA12 LYS 37 HB3 -0.49 -0.01 -0.04 -0.04 1.79 1.21 2kmkA12 LYS 37 HG2 -0.26 0.06 0.02 -0.04 1.46 1.23 2kmkA12 LYS 37 HG3 -0.04 0.05 0.02 -0.04 1.46 1.45 2kmkA12 LYS 37 HD2 0.20 -0.01 0.00 -0.04 1.69 1.83 2kmkA12 LYS 37 HD3 0.12 -0.04 -0.03 -0.04 1.68 1.70 2kmkA12 LYS 37 HE2 -0.01 0.04 -0.00 -0.04 2.99 2.98 2kmkA12 LYS 37 HE3 0.08 -0.01 -0.01 -0.04 2.99 3.01 2kmkA12 ARG 38 H -0.26 0.13 0.26 -0.55 8.46 8.03 2kmkA12 ARG 38 HA 0.00 0.14 0.92 -0.75 4.34 4.65 2kmkA12 ARG 38 HB2 -0.11 -0.05 0.07 -0.04 1.90 1.77 2kmkA12 ARG 38 HB3 -0.02 0.14 -0.07 -0.04 1.80 1.81 2kmkA12 ARG 38 HG2 -0.04 0.06 0.03 -0.04 1.67 1.68 2kmkA12 ARG 38 HG3 -0.09 -0.06 0.16 -0.04 1.67 1.64 2kmkA12 ARG 38 HD2 -0.05 -0.02 0.03 -0.04 3.22 3.14 2kmkA12 ARG 38 HD3 -0.03 0.03 0.01 -0.04 3.22 3.19 2kmkA12 PHE 39 H 0.38 0.83 0.23 -0.55 8.34 9.23 2kmkA12 PHE 39 HA 0.04 0.20 0.81 -0.75 4.62 4.91 2kmkA12 PHE 39 HB2 0.13 0.00 -0.06 -0.04 3.15 3.18 2kmkA12 PHE 39 HB3 0.19 -0.20 0.07 -0.04 3.06 3.07 2kmkA12 PHE 39 HD2 0.03 0.11 -0.03 -0.04 7.28 7.35 2kmkA12 PHE 39 HE2 -0.27 0.04 -0.06 -0.04 7.38 7.05 2kmkA12 PHE 39 HZ -0.56 -0.03 -0.06 -0.04 7.32 6.62 2kmkA12 HIS 40 H 1.03 0.07 0.15 -0.55 8.41 9.12 2kmkA12 HIS 40 HA 0.23 0.24 0.93 -0.75 4.63 5.27 2kmkA12 HIS 40 HB2 0.07 0.01 0.13 -0.04 3.26 3.43 2kmkA12 HIS 40 HB3 0.05 0.18 0.03 -0.04 3.20 3.42 2kmkA12 HIS 40 HD2 -0.00 0.09 -0.03 -0.04 6.97 6.98 2kmkA12 HIS 40 HE1 0.09 -0.01 0.04 -0.04 7.75 7.83 2kmkA12 GLN 41 H 0.24 0.02 0.04 -0.55 8.47 8.23 2kmkA12 GLN 41 HA -0.17 0.30 1.01 -0.75 4.36 4.74 2kmkA12 GLN 41 HB2 -0.20 -0.11 0.19 -0.04 2.15 1.99 2kmkA12 GLN 41 HB3 -0.22 0.02 0.07 -0.04 2.02 1.85 2kmkA12 GLN 41 HG2 -0.43 0.14 -0.15 -0.04 2.40 1.92 2kmkA12 GLN 41 HG3 -1.30 -0.05 -0.07 -0.04 2.39 0.94 2kmkA12 GLN 41 HE21 -0.41 0.05 -0.03 -0.04 6.97 6.55 2kmkA12 GLN 41 HE22 -0.09 0.02 -0.01 -0.04 7.69 7.57 2kmkA12 LYS 42 H -0.98 0.33 0.05 -0.55 8.42 7.26 2kmkA12 LYS 42 HA -1.27 0.11 0.29 -0.75 4.32 2.70 2kmkA12 LYS 42 HB2 -0.64 0.10 0.13 -0.04 1.87 1.42 2kmkA12 LYS 42 HB3 -0.31 -0.08 0.08 -0.04 1.79 1.45 2kmkA12 LYS 42 HG2 -0.17 -0.04 -0.13 -0.04 1.46 1.08 2kmkA12 LYS 42 HG3 -0.11 0.07 0.02 -0.04 1.46 1.40 2kmkA12 LYS 42 HD2 0.09 0.04 0.00 -0.04 1.69 1.78 2kmkA12 LYS 42 HD3 -0.04 -0.02 -0.03 -0.04 1.68 1.55 2kmkA12 LYS 42 HE2 0.06 0.03 -0.01 -0.04 2.99 3.03 2kmkA12 LYS 42 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.93 2kmkA12 SER 43 H -0.27 0.12 -0.22 -0.55 8.46 7.54 2kmkA12 SER 43 HA -0.20 0.08 0.37 -0.75 4.49 3.98 2kmkA12 SER 43 HB2 -0.14 0.01 -0.02 -0.04 3.95 3.76 2kmkA12 SER 43 HB3 -0.13 0.06 0.07 -0.04 3.93 3.88 2kmkA12 ASP 44 H -0.21 0.33 -0.29 -0.55 8.40 7.68 2kmkA12 ASP 44 HA -0.15 0.06 0.55 -0.75 4.63 4.33 2kmkA12 ASP 44 HB2 0.02 0.03 0.09 -0.04 2.71 2.80 2kmkA12 ASP 44 HB3 -0.04 -0.04 0.12 -0.04 2.70 2.69 2kmkA12 MET 45 H -0.29 0.44 -0.12 -0.55 8.47 7.95 2kmkA12 MET 45 HA -1.10 0.06 0.42 -0.75 4.52 3.15 2kmkA12 MET 45 HB2 0.03 0.06 0.00 -0.04 2.15 2.20 2kmkA12 MET 45 HB3 -0.15 0.09 0.13 -0.04 2.03 2.05 2kmkA12 MET 45 HG2 0.02 -0.01 -0.43 -0.04 2.63 2.17 2kmkA12 MET 45 HG3 0.04 -0.11 -0.10 -0.04 2.56 2.35 2kmkA12 MET 45 HE3 0.15 -0.01 -0.06 -0.04 2.10 2.15 2kmkA12 LYS 46 H -0.22 0.76 0.00 -0.55 8.42 8.41 2kmkA12 LYS 46 HA -0.05 -0.00 0.32 -0.75 4.32 3.83 2kmkA12 LYS 46 HB2 -0.30 0.05 0.13 -0.04 1.87 1.71 2kmkA12 LYS 46 HB3 -0.58 0.01 -0.02 -0.04 1.79 1.16 2kmkA12 LYS 46 HG2 -0.02 0.00 0.01 -0.04 1.46 1.41 2kmkA12 LYS 46 HG3 -0.13 0.04 -0.06 -0.04 1.46 1.28 2kmkA12 LYS 46 HD2 -0.14 -0.05 -0.05 -0.04 1.69 1.41 2kmkA12 LYS 46 HD3 -0.08 0.03 -0.03 -0.04 1.68 1.56 2kmkA12 LYS 46 HE2 -0.05 -0.06 -0.07 -0.04 2.99 2.77 2kmkA12 LYS 46 HE3 0.00 0.03 -0.03 -0.04 2.99 2.94 2kmkA12 LYS 47 H -0.28 0.42 -0.51 -0.55 8.42 7.50 2kmkA12 LYS 47 HA -0.26 0.02 0.37 -0.75 4.32 3.70 2kmkA12 LYS 47 HB2 -0.16 0.24 0.19 -0.04 1.87 2.10 2kmkA12 LYS 47 HB3 -0.08 -0.09 0.04 -0.04 1.79 1.62 2kmkA12 LYS 47 HG2 -0.13 -0.01 0.02 -0.04 1.46 1.30 2kmkA12 LYS 47 HG3 -0.21 0.24 0.13 -0.04 1.46 1.57 2kmkA12 LYS 47 HD2 -0.09 -0.00 0.04 -0.04 1.69 1.59 2kmkA12 LYS 47 HD3 -0.06 -0.10 0.00 -0.04 1.68 1.48 2kmkA12 LYS 47 HE2 -0.11 -0.02 -0.16 -0.04 2.99 2.65 2kmkA12 LYS 47 HE3 -0.07 -0.10 -0.01 -0.04 2.99 2.77 2kmkA12 HIS 48 H -0.18 0.31 -0.40 -0.55 8.41 7.59 2kmkA12 HIS 48 HA -0.08 0.00 0.47 -0.75 4.63 4.27 2kmkA12 HIS 48 HB2 -0.80 0.01 0.17 -0.04 3.26 2.61 2kmkA12 HIS 48 HB3 -0.32 0.05 0.34 -0.04 3.20 3.23 2kmkA12 HIS 48 HD2 0.40 -0.08 -0.08 -0.04 6.97 7.17 2kmkA12 HIS 48 HE1 0.22 0.03 -0.00 -0.04 7.75 7.95 2kmkA12 THR 49 H 0.21 0.58 0.11 -0.55 8.28 8.63 2kmkA12 THR 49 HA 0.47 -0.09 0.35 -0.75 4.39 4.37 2kmkA12 THR 49 HB 0.37 0.01 0.01 -0.04 4.32 4.67 2kmkA12 THR 49 HG23 0.28 -0.02 0.00 -0.04 1.22 1.44 2kmkA12 PHE 50 H 0.32 0.52 -0.77 -0.55 8.34 7.85 2kmkA12 PHE 50 HA -0.02 -0.00 0.47 -0.75 4.62 4.31 2kmkA12 PHE 50 HB2 -0.03 0.16 0.21 -0.04 3.15 3.46 2kmkA12 PHE 50 HB3 -0.03 0.06 0.12 -0.04 3.06 3.17 2kmkA12 PHE 50 HD2 0.01 -0.07 -0.12 -0.04 7.28 7.06 2kmkA12 PHE 50 HE2 0.00 -0.03 -0.05 -0.04 7.38 7.26 2kmkA12 PHE 50 HZ -0.00 -0.02 -0.04 -0.04 7.32 7.22 2kmkA12 ILE 51 H -0.00 0.67 0.11 -0.55 8.25 8.48 2kmkA12 ILE 51 HA -0.08 -0.01 0.52 -0.75 4.18 3.86 2kmkA12 ILE 51 HB -0.17 -0.06 0.16 -0.04 1.89 1.77 2kmkA12 ILE 51 HG12 -0.61 0.35 0.23 -0.04 1.49 1.42 2kmkA12 ILE 51 HG13 -0.68 -0.03 -0.21 -0.04 1.21 0.25 2kmkA12 ILE 51 HG23 -0.08 0.01 0.19 -0.04 0.93 1.00 2kmkA12 ILE 51 HD13 -0.37 -0.04 0.03 -0.04 0.88 0.46 2kmkA12 HIS 52 H -0.12 0.33 -0.41 -0.55 8.41 7.66 2kmkA12 HIS 52 HA -0.22 0.07 0.54 -0.75 4.63 4.27 2kmkA12 HIS 52 HB2 -0.50 0.10 0.09 -0.04 3.26 2.92 2kmkA12 HIS 52 HB3 -0.88 0.00 0.01 -0.04 3.20 2.29 2kmkA12 HIS 52 HD2 0.22 -0.02 -0.09 -0.04 6.97 7.04 2kmkA12 HIS 52 HE1 0.11 0.05 0.01 -0.04 7.75 7.88 2kmkA12 THR 53 H -0.06 0.34 -0.15 -0.55 8.28 7.86 2kmkA12 THR 53 HA -0.12 0.07 0.55 -0.75 4.39 4.14 2kmkA12 THR 53 HB -0.17 -0.04 0.08 -0.04 4.32 4.14 2kmkA12 THR 53 HG23 -0.03 -0.02 -0.01 -0.04 1.22 1.12 2kmkA12 GLY 54 H -0.09 0.22 -0.48 -0.55 8.43 7.53 2kmkA12 GLY 54 HA2 -0.07 -0.01 0.28 -0.51 4.01 3.70 2kmkA12 GLY 54 HA3 -0.08 -0.00 0.35 -0.51 4.01 3.77 2kmkA12 GLU 55 H -0.07 0.47 -0.01 -0.55 8.60 8.44 2kmkA12 GLU 55 HA -0.14 0.17 0.88 -0.75 4.29 4.45 2kmkA12 GLU 55 HB2 -0.47 -0.08 0.12 -0.04 2.09 1.62 2kmkA12 GLU 55 HB3 -0.49 -0.05 -0.03 -0.04 1.99 1.37 2kmkA12 GLU 55 HG2 -0.35 0.02 -0.06 -0.04 2.34 1.91 2kmkA12 GLU 55 HG3 -0.34 0.16 -0.42 -0.04 2.34 1.70 2kmkA12 LYS 56 H -0.04 0.22 -0.11 -0.55 8.42 7.93 2kmkA12 LYS 56 HA 0.10 0.09 0.41 -0.75 4.32 4.16 2kmkA12 LYS 56 HB2 -0.05 0.04 -0.10 -0.04 1.87 1.72 2kmkA12 LYS 56 HB3 -0.04 -0.12 -0.39 -0.04 1.79 1.21 2kmkA12 LYS 56 HG2 -0.01 0.07 -0.37 -0.04 1.46 1.11 2kmkA12 LYS 56 HG3 -0.05 0.02 -0.74 -0.04 1.46 0.64 2kmkA12 LYS 56 HD2 -0.13 0.01 -0.18 -0.04 1.69 1.36 2kmkA12 LYS 56 HD3 -0.20 0.09 -0.42 -0.04 1.68 1.10 2kmkA12 LYS 56 HE2 -0.07 0.03 -0.14 -0.04 2.99 2.77 2kmkA12 LYS 56 HE3 -0.12 0.01 -0.04 -0.04 2.99 2.79 2kmkA12 PRO 57 HA -0.08 0.08 0.33 -0.51 4.44 4.26 2kmkA12 PRO 57 HB2 -0.31 0.01 0.00 -0.04 2.28 1.94 2kmkA12 PRO 57 HB3 -0.05 0.03 0.09 -0.04 2.02 2.05 2kmkA12 PRO 57 HG2 -0.13 0.07 0.01 -0.04 2.03 1.95 2kmkA12 PRO 57 HG3 0.22 0.03 0.01 -0.04 2.03 2.25 2kmkA12 PRO 57 HD2 0.22 0.17 -0.02 -0.04 3.68 4.01 2kmkA12 PRO 57 HD3 0.13 0.06 -0.11 -0.04 3.65 3.70 2kmkA12 HIS 58 H 0.04 0.23 -0.73 -0.55 8.41 7.41 2kmkA12 HIS 58 HA 0.06 0.17 0.82 -0.75 4.63 4.92 2kmkA12 HIS 58 HB2 0.13 0.25 0.03 -0.04 3.26 3.63 2kmkA12 HIS 58 HB3 0.08 -0.07 -0.07 -0.04 3.20 3.10 2kmkA12 HIS 58 HD2 0.03 0.05 -0.09 -0.04 6.97 6.92 2kmkA12 HIS 58 HE1 0.00 0.01 -0.02 -0.04 7.75 7.70 2kmkA12 LYS 59 H 0.05 0.29 0.00 -0.55 8.42 8.20 2kmkA12 LYS 59 HA 0.04 0.00 0.79 -0.75 4.32 4.40 2kmkA12 LYS 59 HB2 0.02 0.02 0.05 -0.04 1.87 1.92 2kmkA12 LYS 59 HB3 0.01 -0.03 -0.11 -0.04 1.79 1.62 2kmkA12 LYS 59 HG2 -0.03 0.01 -0.11 -0.04 1.46 1.29 2kmkA12 LYS 59 HG3 -0.01 0.05 -0.15 -0.04 1.46 1.31 2kmkA12 LYS 59 HD2 -0.03 0.01 -0.06 -0.04 1.69 1.57 2kmkA12 LYS 59 HD3 -0.01 -0.02 -0.04 -0.04 1.68 1.57 2kmkA12 LYS 59 HE2 -0.03 -0.02 -0.11 -0.04 2.99 2.78 2kmkA12 LYS 59 HE3 -0.04 0.01 -0.08 -0.04 2.99 2.85 2kmkA12 CYS 60 H 0.08 0.57 0.36 -0.55 8.50 8.96 2kmkA12 CYS 60 HA 0.16 0.05 0.32 -0.75 4.58 4.35 2kmkA12 CYS 60 HB2 0.06 0.08 0.13 -0.04 2.97 3.20 2kmkA12 CYS 60 HB3 0.09 0.05 0.37 -0.04 2.97 3.44 2kmkA12 GLN 61 H 0.08 -0.14 0.13 -0.55 8.47 7.99 2kmkA12 GLN 61 HA 0.02 0.06 0.26 -0.75 4.36 3.96 2kmkA12 GLN 61 HB2 0.04 0.07 0.20 -0.04 2.15 2.43 2kmkA12 GLN 61 HB3 0.01 -0.04 0.09 -0.04 2.02 2.04 2kmkA12 GLN 61 HG2 0.04 -0.10 -0.35 -0.04 2.40 1.94 2kmkA12 GLN 61 HG3 0.04 0.05 0.18 -0.04 2.39 2.62 2kmkA12 GLN 61 HE21 0.01 -0.01 -0.05 -0.04 6.97 6.89 2kmkA12 GLN 61 HE22 0.01 -0.02 0.00 -0.04 7.69 7.64 2kmkA12 VAL 62 H 0.05 -0.03 -0.01 -0.55 8.24 7.70 2kmkA12 VAL 62 HA -0.12 0.22 0.59 -0.75 4.13 4.07 2kmkA12 VAL 62 HB -0.73 -0.11 0.10 -0.04 2.12 1.34 2kmkA12 VAL 62 HG13 -0.57 0.03 -0.03 -0.04 0.97 0.35 2kmkA12 VAL 62 HG23 -0.07 0.02 -0.07 -0.04 0.95 0.79 2kmkA12 CYS 63 H 0.10 -0.20 0.15 -0.55 8.50 8.01 2kmkA12 CYS 63 HA 0.04 0.33 0.84 -0.75 4.58 5.03 2kmkA12 CYS 63 HB2 0.15 0.08 0.09 -0.04 2.97 3.26 2kmkA12 CYS 63 HB3 0.24 0.04 -0.08 -0.04 2.97 3.12 2kmkA12 GLY 64 H 0.07 -0.28 0.02 -0.55 8.43 7.70 2kmkA12 GLY 64 HA2 0.02 0.01 0.23 -0.51 4.01 3.75 2kmkA12 GLY 64 HA3 0.02 0.23 0.54 -0.51 4.01 4.28 2kmkA12 LYS 65 H 0.08 -0.19 0.06 -0.55 8.42 7.81 2kmkA12 LYS 65 HA -0.11 0.28 0.81 -0.75 4.32 4.54 2kmkA12 LYS 65 HB2 0.13 -0.01 -0.03 -0.04 1.87 1.92 2kmkA12 LYS 65 HB3 -0.15 -0.04 0.01 -0.04 1.79 1.57 2kmkA12 LYS 65 HG2 -0.38 0.03 0.11 -0.04 1.46 1.18 2kmkA12 LYS 65 HG3 -0.07 0.08 0.06 -0.04 1.46 1.48 2kmkA12 LYS 65 HD2 0.24 -0.02 -0.02 -0.04 1.69 1.85 2kmkA12 LYS 65 HD3 0.24 -0.02 -0.01 -0.04 1.68 1.85 2kmkA12 LYS 65 HE2 0.09 -0.01 0.01 -0.04 2.99 3.03 2kmkA12 LYS 65 HE3 -0.03 0.03 0.02 -0.04 2.99 2.97 2kmkA12 ALA 66 H -0.45 0.23 0.18 -0.55 8.40 7.81 2kmkA12 ALA 66 HA -0.16 0.04 1.05 -0.75 4.34 4.51 2kmkA12 ALA 66 HB3 -0.14 0.06 -0.08 -0.04 1.41 1.21 2kmkA12 PHE 67 H 0.12 0.95 0.29 -0.55 8.34 9.14 2kmkA12 PHE 67 HA 0.00 0.15 0.94 -0.75 4.62 4.97 2kmkA12 PHE 67 HB2 0.02 0.09 0.07 -0.04 3.15 3.29 2kmkA12 PHE 67 HB3 0.00 -0.15 0.06 -0.04 3.06 2.92 2kmkA12 PHE 67 HD2 -0.06 0.04 -0.08 -0.04 7.28 7.13 2kmkA12 PHE 67 HE2 -0.46 -0.03 -0.12 -0.04 7.38 6.74 2kmkA12 PHE 67 HZ -0.28 -0.01 -0.07 -0.04 7.32 6.92 2kmkA12 SER 68 H 0.14 0.20 0.19 -0.55 8.46 8.44 2kmkA12 SER 68 HA 0.21 0.05 0.53 -0.75 4.49 4.53 2kmkA12 SER 68 HB2 0.13 -0.01 0.11 -0.04 3.95 4.14 2kmkA12 SER 68 HB3 0.12 0.25 0.21 -0.04 3.93 4.46 2kmkA12 GLN 69 H 0.17 0.01 -0.18 -0.55 8.47 7.93 2kmkA12 GLN 69 HA -0.04 0.29 0.95 -0.75 4.36 4.81 2kmkA12 GLN 69 HB2 0.03 0.03 0.04 -0.04 2.15 2.22 2kmkA12 GLN 69 HB3 -0.05 -0.23 -0.09 -0.04 2.02 1.60 2kmkA12 GLN 69 HG2 -0.05 -0.01 0.03 -0.04 2.40 2.34 2kmkA12 GLN 69 HG3 -0.00 0.11 -0.20 -0.04 2.39 2.25 2kmkA12 GLN 69 HE21 0.01 0.05 -0.04 -0.04 6.97 6.95 2kmkA12 GLN 69 HE22 0.02 0.05 -0.02 -0.04 7.69 7.70 2kmkA12 SER 70 H -0.33 0.22 0.15 -0.55 8.46 7.96 2kmkA12 SER 70 HA -0.27 0.20 0.57 -0.75 4.49 4.23 2kmkA12 SER 70 HB2 -0.18 0.00 0.08 -0.04 3.95 3.82 2kmkA12 SER 70 HB3 -0.19 0.08 0.06 -0.04 3.93 3.84 2kmkA12 SER 71 H -0.13 0.14 0.05 -0.55 8.46 7.97 2kmkA12 SER 71 HA -0.08 0.08 0.33 -0.75 4.49 4.07 2kmkA12 SER 71 HB2 -0.04 0.09 0.01 -0.04 3.95 3.96 2kmkA12 SER 71 HB3 -0.05 0.05 0.12 -0.04 3.93 4.00 2kmkA12 ASN 72 H -0.09 -0.03 -0.80 -0.55 8.53 7.07 2kmkA12 ASN 72 HA -0.14 0.11 0.54 -0.75 4.76 4.51 2kmkA12 ASN 72 HB2 0.02 0.04 0.03 -0.04 2.88 2.92 2kmkA12 ASN 72 HB3 -0.04 0.05 0.03 -0.04 2.79 2.80 2kmkA12 ASN 72 HD21 0.13 0.03 0.02 -0.04 7.03 7.17 2kmkA12 ASN 72 HD22 0.05 0.04 -0.01 -0.04 7.74 7.78 2kmkA12 LEU 73 H -0.20 0.16 -0.05 -0.55 8.37 7.73 2kmkA12 LEU 73 HA -0.67 0.03 0.50 -0.75 4.35 3.45 2kmkA12 LEU 73 HB2 0.04 0.09 0.05 -0.04 1.64 1.79 2kmkA12 LEU 73 HB3 -0.10 -0.11 0.21 -0.04 1.64 1.59 2kmkA12 LEU 73 HG -0.01 -0.03 -0.34 -0.04 1.64 1.23 2kmkA12 LEU 73 HD13 0.08 -0.00 -0.05 -0.04 0.93 0.91 2kmkA12 LEU 73 HD23 0.12 0.01 -0.17 -0.04 0.89 0.80 2kmkA12 ILE 74 H -0.13 0.94 -0.03 -0.55 8.25 8.47 2kmkA12 ILE 74 HA -0.04 0.05 0.37 -0.75 4.18 3.80 2kmkA12 ILE 74 HB -0.08 0.06 0.04 -0.04 1.89 1.87 2kmkA12 ILE 74 HG12 -0.04 0.04 -0.04 -0.04 1.49 1.41 2kmkA12 ILE 74 HG13 -0.08 -0.05 -0.09 -0.04 1.21 0.95 2kmkA12 ILE 74 HG23 -0.04 0.00 -0.12 -0.04 0.93 0.74 2kmkA12 ILE 74 HD13 -0.06 -0.02 -0.11 -0.04 0.88 0.66 2kmkA12 THR 75 H -0.11 0.50 -0.18 -0.55 8.28 7.94 2kmkA12 THR 75 HA -0.07 0.00 0.37 -0.75 4.39 3.94 2kmkA12 THR 75 HB -0.11 0.12 0.21 -0.04 4.32 4.50 2kmkA12 THR 75 HG23 -0.07 -0.01 -0.13 -0.04 1.22 0.97 2kmkA12 HIS 76 H -0.19 0.57 -0.23 -0.55 8.41 8.01 2kmkA12 HIS 76 HA -0.20 0.01 0.37 -0.75 4.63 4.06 2kmkA12 HIS 76 HB2 -0.71 0.03 0.13 -0.04 3.26 2.67 2kmkA12 HIS 76 HB3 -0.65 0.08 0.22 -0.04 3.20 2.80 2kmkA12 HIS 76 HD2 0.10 0.04 -0.29 -0.04 6.97 6.77 2kmkA12 HIS 76 HE1 0.23 0.03 -0.01 -0.04 7.75 7.95 2kmkA12 SER 77 H -0.02 0.67 -0.32 -0.55 8.46 8.24 2kmkA12 SER 77 HA 0.16 -0.03 0.48 -0.75 4.49 4.34 2kmkA12 SER 77 HB2 0.09 -0.07 0.07 -0.04 3.95 4.00 2kmkA12 SER 77 HB3 0.09 0.09 0.11 -0.04 3.93 4.17 2kmkA12 ARG 78 H -0.06 0.63 -0.15 -0.55 8.46 8.33 2kmkA12 ARG 78 HA -0.03 -0.06 0.38 -0.75 4.34 3.89 2kmkA12 ARG 78 HB2 -0.07 0.23 0.23 -0.04 1.90 2.24 2kmkA12 ARG 78 HB3 -0.05 -0.15 0.03 -0.04 1.80 1.59 2kmkA12 ARG 78 HG2 -0.03 -0.06 0.02 -0.04 1.67 1.56 2kmkA12 ARG 78 HG3 -0.04 0.27 -0.04 -0.04 1.67 1.82 2kmkA12 ARG 78 HD2 -0.04 -0.01 -0.02 -0.04 3.22 3.11 2kmkA12 ARG 78 HD3 -0.03 -0.04 -0.02 -0.04 3.22 3.10 2kmkA12 LYS 79 H -0.17 0.47 -0.50 -0.55 8.42 7.66 2kmkA12 LYS 79 HA -0.11 -0.09 0.44 -0.75 4.32 3.81 2kmkA12 LYS 79 HB2 -0.47 0.19 0.17 -0.04 1.87 1.72 2kmkA12 LYS 79 HB3 -0.23 -0.03 0.03 -0.04 1.79 1.52 2kmkA12 LYS 79 HG2 -0.12 -0.08 -0.02 -0.04 1.46 1.20 2kmkA12 LYS 79 HG3 -0.18 0.24 0.04 -0.04 1.46 1.53 2kmkA12 LYS 79 HD2 -0.26 0.01 0.02 -0.04 1.69 1.43 2kmkA12 LYS 79 HD3 -0.13 -0.01 -0.00 -0.04 1.68 1.49 2kmkA12 LYS 79 HE2 -0.08 -0.03 -0.10 -0.04 2.99 2.74 2kmkA12 LYS 79 HE3 -0.06 -0.00 -0.03 -0.04 2.99 2.86 2kmkA12 HIS 80 H -0.32 0.34 -0.06 -0.55 8.41 7.82 2kmkA12 HIS 80 HA -0.04 0.02 0.34 -0.75 4.63 4.20 2kmkA12 HIS 80 HB2 -0.01 0.03 0.20 -0.04 3.26 3.45 2kmkA12 HIS 80 HB3 0.00 0.01 -0.02 -0.04 3.20 3.14 2kmkA12 HIS 80 HD2 0.13 -0.02 -0.00 -0.04 6.97 7.04 2kmkA12 HIS 80 HE1 0.03 0.03 -0.05 -0.04 7.75 7.71 2kmkA12 THR 81 H 0.07 0.63 -0.05 -0.55 8.28 8.39 2kmkA12 THR 81 HA 0.04 0.04 0.37 -0.75 4.39 4.08 2kmkA12 THR 81 HB 0.01 -0.08 0.09 -0.04 4.32 4.29 2kmkA12 THR 81 HG23 0.01 -0.02 -0.08 -0.04 1.22 1.09 2kmkA12 GLY 82 H -0.01 0.63 -0.21 -0.55 8.43 8.30 2kmkA12 GLY 82 HA2 -0.01 0.09 0.12 -0.51 4.01 3.70 2kmkA12 GLY 82 HA3 -0.00 0.04 0.44 -0.51 4.01 3.98