============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TYR 13 0.840 9.317 4.559 8.441 -99.200 -91.000 PHE 17 1.000 12.939 -10.934 -2.481 -99.200 -91.000 TRP 26 1.040 13.038 -9.486 2.567 -99.200 -91.000 TRP6 26 1.020 10.755 -9.135 2.086 -99.200 -91.000 TRP 30 1.040 6.854 7.254 4.821 -99.200 -91.000 TRP6 30 1.020 5.672 6.570 6.744 -99.200 -91.000 PHE 31 1.000 6.660 0.736 0.859 -99.200 -91.000 PHE 32 1.000 3.320 9.057 0.779 -99.200 -91.000 TYR 33 0.840 -4.732 5.777 -0.131 -99.200 -91.000 TYR 41 0.840 1.843 8.826 -5.089 -99.200 -91.000 TYR 42 0.840 7.826 2.581 -3.177 -99.200 -91.000 PHE 62 1.000 -4.396 -4.255 -1.553 -99.200 -91.000 PHE 73 1.000 2.112 -6.571 2.860 -99.200 -91.000 TYR 94 0.840 -3.656 -0.453 9.569 -99.200 -91.000 TRP 95 1.040 0.589 -1.825 6.196 -99.200 -91.000 TRP6 95 1.020 0.937 -0.014 4.724 -99.200 -91.000 TRP 104 1.040 -15.803 -1.530 -0.724 -99.200 -91.000 TRP6 104 1.020 -16.080 -0.023 1.070 -99.200 -91.000 PHE 106 1.000 -12.678 4.462 -8.744 -99.200 -91.000 HIS 107 0.900 -13.463 -0.819 -7.924 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dhkA8 GLY 1 HA2 0.01 -0.00 0.14 -0.51 4.01 3.65 2dhkA8 GLY 1 HA3 0.01 -0.10 0.20 -0.51 4.01 3.60 2dhkA8 SER 2 H 0.01 0.08 0.07 -0.55 8.46 8.07 2dhkA8 SER 2 HA 0.01 0.07 0.41 -0.75 4.49 4.22 2dhkA8 SER 2 HB2 0.01 0.01 0.12 -0.04 3.95 4.05 2dhkA8 SER 2 HB3 0.01 -0.08 0.14 -0.04 3.93 3.96 2dhkA8 SER 3 H 0.01 0.04 -0.02 -0.55 8.46 7.95 2dhkA8 SER 3 HA 0.01 0.02 0.43 -0.75 4.49 4.19 2dhkA8 SER 3 HB2 0.01 -0.01 0.08 -0.04 3.95 3.99 2dhkA8 SER 3 HB3 0.01 0.03 0.05 -0.04 3.93 3.98 2dhkA8 GLY 4 H 0.01 0.11 0.13 -0.55 8.43 8.13 2dhkA8 GLY 4 HA2 0.01 0.18 0.46 -0.51 4.01 4.15 2dhkA8 GLY 4 HA3 0.01 0.00 0.42 -0.51 4.01 3.94 2dhkA8 SER 5 H 0.01 0.75 -0.35 -0.55 8.46 8.33 2dhkA8 SER 5 HA 0.01 0.20 0.79 -0.75 4.49 4.74 2dhkA8 SER 5 HB2 0.01 -0.05 -0.17 -0.04 3.95 3.70 2dhkA8 SER 5 HB3 0.02 0.05 0.02 -0.04 3.93 3.98 2dhkA8 SER 6 H 0.02 0.19 -0.27 -0.55 8.46 7.85 2dhkA8 SER 6 HA 0.03 0.12 0.91 -0.75 4.49 4.79 2dhkA8 SER 6 HB2 0.02 0.01 0.12 -0.04 3.95 4.05 2dhkA8 SER 6 HB3 0.03 -0.02 -0.00 -0.04 3.93 3.89 2dhkA8 GLY 7 H 0.03 0.12 0.08 -0.55 8.43 8.11 2dhkA8 GLY 7 HA2 0.04 0.05 0.25 -0.51 4.01 3.83 2dhkA8 GLY 7 HA3 0.03 0.12 0.46 -0.51 4.01 4.11 2dhkA8 LYS 8 H 0.03 0.11 0.09 -0.55 8.42 8.10 2dhkA8 LYS 8 HA 0.01 0.15 0.63 -0.75 4.32 4.36 2dhkA8 LYS 8 HB2 0.01 -0.00 0.20 -0.04 1.87 2.03 2dhkA8 LYS 8 HB3 -0.03 0.02 0.06 -0.04 1.79 1.80 2dhkA8 LYS 8 HG2 0.01 0.04 -0.01 -0.04 1.46 1.45 2dhkA8 LYS 8 HG3 0.02 -0.01 0.04 -0.04 1.46 1.47 2dhkA8 LYS 8 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.61 2dhkA8 LYS 8 HD3 0.03 0.01 -0.01 -0.04 1.68 1.67 2dhkA8 LYS 8 HE2 0.08 0.02 -0.00 -0.04 2.99 3.05 2dhkA8 LYS 8 HE3 0.04 0.02 0.03 -0.04 2.99 3.04 2dhkA8 LYS 9 H 0.03 0.38 0.15 -0.55 8.42 8.42 2dhkA8 LYS 9 HA 0.08 0.11 0.72 -0.75 4.32 4.48 2dhkA8 LYS 9 HB2 0.08 0.01 -0.03 -0.04 1.87 1.89 2dhkA8 LYS 9 HB3 0.06 0.05 0.11 -0.04 1.79 1.97 2dhkA8 LYS 9 HG2 0.10 -0.03 -0.19 -0.04 1.46 1.30 2dhkA8 LYS 9 HG3 0.13 -0.03 -0.19 -0.04 1.46 1.32 2dhkA8 LYS 9 HD2 0.17 -0.02 -0.07 -0.04 1.69 1.73 2dhkA8 LYS 9 HD3 0.10 0.02 -0.04 -0.04 1.68 1.72 2dhkA8 LYS 9 HE2 0.07 0.03 -0.01 -0.04 2.99 3.04 2dhkA8 LYS 9 HE3 0.11 -0.03 -0.04 -0.04 2.99 3.00 2dhkA8 LEU 10 H 0.07 0.21 0.10 -0.55 8.37 8.21 2dhkA8 LEU 10 HA -0.13 0.19 0.93 -0.75 4.35 4.60 2dhkA8 LEU 10 HB2 -0.32 0.07 -0.13 -0.04 1.64 1.21 2dhkA8 LEU 10 HB3 -0.24 -0.01 0.08 -0.04 1.64 1.43 2dhkA8 LEU 10 HG -0.66 -0.03 -0.31 -0.04 1.64 0.60 2dhkA8 LEU 10 HD13 -1.22 0.00 -0.07 -0.04 0.93 -0.40 2dhkA8 LEU 10 HD23 -0.35 -0.01 -0.09 -0.04 0.89 0.39 2dhkA8 CYS 11 H -0.04 0.30 0.13 -0.55 8.50 8.35 2dhkA8 CYS 11 HA -0.01 0.16 0.88 -0.75 4.58 4.86 2dhkA8 CYS 11 HB2 -0.10 0.07 0.15 -0.04 2.97 3.06 2dhkA8 CYS 11 HB3 0.27 -0.02 -0.01 -0.04 2.97 3.16 2dhkA8 GLY 12 H -0.39 0.84 0.33 -0.55 8.43 8.67 2dhkA8 GLY 12 HA2 0.46 -0.02 0.45 -0.51 4.01 4.39 2dhkA8 GLY 12 HA3 0.63 0.08 0.41 -0.51 4.01 4.61 2dhkA8 TYR 13 H 0.65 0.11 0.19 -0.55 8.29 8.69 2dhkA8 TYR 13 HA 0.42 0.05 0.78 -0.75 4.56 5.05 2dhkA8 TYR 13 HB2 0.31 -0.05 0.20 -0.04 3.06 3.47 2dhkA8 TYR 13 HB3 0.28 0.09 0.03 -0.04 2.98 3.34 2dhkA8 TYR 13 HD2 0.44 0.08 -0.13 -0.04 7.15 7.50 2dhkA8 TYR 13 HE2 0.13 0.05 -0.02 -0.04 6.85 6.97 2dhkA8 LEU 14 H 0.39 0.43 0.41 -0.55 8.37 9.05 2dhkA8 LEU 14 HA -0.06 0.25 0.95 -0.75 4.35 4.73 2dhkA8 LEU 14 HB2 -1.13 -0.02 -0.03 -0.04 1.64 0.42 2dhkA8 LEU 14 HB3 -0.62 -0.09 0.07 -0.04 1.64 0.97 2dhkA8 LEU 14 HG -0.54 0.06 -0.50 -0.04 1.64 0.61 2dhkA8 LEU 14 HD13 -1.65 -0.03 -0.18 -0.04 0.93 -0.97 2dhkA8 LEU 14 HD23 -0.43 -0.02 -0.10 -0.04 0.89 0.30 2dhkA8 SER 15 H -0.13 0.27 0.25 -0.55 8.46 8.30 2dhkA8 SER 15 HA 0.19 0.44 1.06 -0.75 4.49 5.42 2dhkA8 SER 15 HB2 -0.11 0.01 0.10 -0.04 3.95 3.90 2dhkA8 SER 15 HB3 0.34 -0.06 -0.10 -0.04 3.93 4.07 2dhkA8 LYS 16 H 0.21 0.53 0.28 -0.55 8.42 8.89 2dhkA8 LYS 16 HA 0.03 0.31 0.90 -0.75 4.32 4.80 2dhkA8 LYS 16 HB2 0.09 -0.04 0.01 -0.04 1.87 1.90 2dhkA8 LYS 16 HB3 0.04 -0.00 0.08 -0.04 1.79 1.86 2dhkA8 LYS 16 HG2 -0.08 0.12 -0.16 -0.04 1.46 1.30 2dhkA8 LYS 16 HG3 -0.09 0.01 0.09 -0.04 1.46 1.43 2dhkA8 LYS 16 HD2 -0.14 -0.06 -0.08 -0.04 1.69 1.37 2dhkA8 LYS 16 HD3 -0.15 -0.01 -0.08 -0.04 1.68 1.41 2dhkA8 LYS 16 HE2 -0.03 -0.01 -0.07 -0.04 2.99 2.84 2dhkA8 LYS 16 HE3 -0.01 -0.01 -0.07 -0.04 2.99 2.86 2dhkA8 PHE 17 H -0.19 0.48 0.31 -0.55 8.34 8.39 2dhkA8 PHE 17 HA -0.96 -0.06 0.38 -0.75 4.62 3.24 2dhkA8 PHE 17 HB2 -2.01 -0.04 0.05 -0.04 3.15 1.11 2dhkA8 PHE 17 HB3 -0.64 0.05 0.12 -0.04 3.06 2.55 2dhkA8 PHE 17 HD2 -0.90 -0.03 -0.08 -0.04 7.28 6.24 2dhkA8 PHE 17 HE2 -0.26 0.00 -0.10 -0.04 7.38 6.98 2dhkA8 PHE 17 HZ -0.17 0.01 -0.08 -0.04 7.32 7.05 2dhkA8 GLY 18 H -0.91 -0.07 -0.08 -0.55 8.43 6.82 2dhkA8 GLY 18 HA2 -0.35 0.10 0.33 -0.51 4.01 3.57 2dhkA8 GLY 18 HA3 -0.69 -0.16 0.42 -0.51 4.01 3.07 2dhkA8 GLY 19 H -0.23 0.09 -0.02 -0.55 8.43 7.73 2dhkA8 GLY 19 HA2 -0.21 0.10 0.52 -0.51 4.01 3.91 2dhkA8 GLY 19 HA3 -0.16 0.05 0.37 -0.51 4.01 3.77 2dhkA8 LYS 20 H -0.08 0.16 0.06 -0.55 8.42 8.01 2dhkA8 LYS 20 HA -0.06 0.19 0.72 -0.75 4.32 4.41 2dhkA8 LYS 20 HB2 -0.03 -0.01 0.12 -0.04 1.87 1.91 2dhkA8 LYS 20 HB3 -0.02 -0.01 0.25 -0.04 1.79 1.97 2dhkA8 LYS 20 HG2 -0.01 -0.01 0.05 -0.04 1.46 1.44 2dhkA8 LYS 20 HG3 -0.03 0.02 0.00 -0.04 1.46 1.42 2dhkA8 LYS 20 HD2 -0.03 0.05 0.01 -0.04 1.69 1.67 2dhkA8 LYS 20 HD3 -0.02 -0.01 0.00 -0.04 1.68 1.61 2dhkA8 LYS 20 HE2 -0.02 -0.02 0.00 -0.04 2.99 2.92 2dhkA8 LYS 20 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93 2dhkA8 GLY 21 H -0.08 0.54 -0.04 -0.55 8.43 8.30 2dhkA8 GLY 21 HA2 -0.04 0.10 0.51 -0.51 4.01 4.07 2dhkA8 GLY 21 HA3 -0.06 -0.01 0.27 -0.51 4.01 3.70 2dhkA8 PRO 22 HA -0.03 0.10 0.47 -0.51 4.44 4.47 2dhkA8 PRO 22 HB2 -0.02 0.03 -0.01 -0.04 2.28 2.23 2dhkA8 PRO 22 HB3 -0.02 0.03 0.11 -0.04 2.02 2.10 2dhkA8 PRO 22 HG2 -0.03 -0.04 0.12 -0.04 2.03 2.04 2dhkA8 PRO 22 HG3 -0.02 0.06 0.09 -0.04 2.03 2.12 2dhkA8 PRO 22 HD2 -0.03 0.11 0.22 -0.04 3.68 3.94 2dhkA8 PRO 22 HD3 -0.02 0.15 0.19 -0.04 3.65 3.92 2dhkA8 ILE 23 H -0.05 0.07 -0.04 -0.55 8.25 7.68 2dhkA8 ILE 23 HA -0.05 0.25 0.86 -0.75 4.18 4.48 2dhkA8 ILE 23 HB -0.03 -0.02 0.11 -0.04 1.89 1.91 2dhkA8 ILE 23 HG12 -0.06 0.01 -0.52 -0.04 1.49 0.88 2dhkA8 ILE 23 HG13 -0.02 0.02 -0.11 -0.04 1.21 1.06 2dhkA8 ILE 23 HG23 -0.02 -0.01 -0.11 -0.04 0.93 0.74 2dhkA8 ILE 23 HD13 -0.04 -0.01 -0.06 -0.04 0.88 0.73 2dhkA8 ARG 24 H -0.07 0.20 0.12 -0.55 8.46 8.15 2dhkA8 ARG 24 HA -0.31 0.10 0.94 -0.75 4.34 4.32 2dhkA8 ARG 24 HB2 -0.17 0.05 -0.10 -0.04 1.90 1.64 2dhkA8 ARG 24 HB3 -0.11 -0.01 0.05 -0.04 1.80 1.69 2dhkA8 ARG 24 HG2 -1.11 -0.06 -0.10 -0.04 1.67 0.36 2dhkA8 ARG 24 HG3 -0.75 -0.04 -0.06 -0.04 1.67 0.78 2dhkA8 ARG 24 HD2 -0.19 0.04 -0.11 -0.04 3.22 2.91 2dhkA8 ARG 24 HD3 -0.06 -0.04 -0.07 -0.04 3.22 3.01 2dhkA8 GLY 25 H -0.36 0.18 0.21 -0.55 8.43 7.91 2dhkA8 GLY 25 HA2 0.08 0.02 0.46 -0.51 4.01 4.05 2dhkA8 GLY 25 HA3 0.03 0.13 0.35 -0.51 4.01 4.02 2dhkA8 TRP 26 H 0.32 0.08 0.13 -0.55 7.97 7.96 2dhkA8 TRP 26 HA 0.12 0.23 0.34 -0.75 4.62 4.56 2dhkA8 TRP 26 HB2 0.05 -0.01 0.01 -0.04 3.23 3.25 2dhkA8 TRP 26 HB3 0.04 -0.01 -0.09 -0.04 3.23 3.12 2dhkA8 TRP 26 HD1 0.06 0.00 0.04 -0.04 7.22 7.27 2dhkA8 TRP 26 HE1 -0.18 0.01 -0.04 -0.04 10.20 9.95 2dhkA8 TRP 26 HE3 -0.02 -0.04 -0.56 -0.04 7.59 6.92 2dhkA8 TRP 26 HZ2 -0.31 -0.04 -0.08 -0.04 7.44 6.98 2dhkA8 TRP 26 HZ3 -0.20 0.14 -0.01 -0.04 7.13 7.02 2dhkA8 TRP 26 HH2 -0.23 -0.02 -0.16 -0.04 7.19 6.74 2dhkA8 LYS 27 H 0.33 0.21 0.11 -0.55 8.42 8.52 2dhkA8 LYS 27 HA 0.15 0.08 0.73 -0.75 4.32 4.52 2dhkA8 LYS 27 HB2 0.08 0.10 -0.14 -0.04 1.87 1.87 2dhkA8 LYS 27 HB3 0.10 0.01 0.06 -0.04 1.79 1.93 2dhkA8 LYS 27 HG2 0.09 -0.03 -0.11 -0.04 1.46 1.37 2dhkA8 LYS 27 HG3 0.13 0.11 -0.39 -0.04 1.46 1.27 2dhkA8 LYS 27 HD2 0.09 -0.04 0.07 -0.04 1.69 1.77 2dhkA8 LYS 27 HD3 0.06 -0.00 -0.01 -0.04 1.68 1.69 2dhkA8 LYS 27 HE2 0.08 -0.03 -0.02 -0.04 2.99 2.98 2dhkA8 LYS 27 HE3 0.09 0.10 0.02 -0.04 2.99 3.17 2dhkA8 SER 28 H 0.14 0.14 0.11 -0.55 8.46 8.31 2dhkA8 SER 28 HA 0.19 0.12 0.61 -0.75 4.49 4.66 2dhkA8 SER 28 HB2 0.11 -0.01 0.17 -0.04 3.95 4.18 2dhkA8 SER 28 HB3 0.14 0.03 0.01 -0.04 3.93 4.08 2dhkA8 ARG 29 H 0.33 0.64 0.47 -0.55 8.46 9.35 2dhkA8 ARG 29 HA 0.31 0.19 0.83 -0.75 4.34 4.92 2dhkA8 ARG 29 HB2 0.22 -0.03 -0.05 -0.04 1.90 1.99 2dhkA8 ARG 29 HB3 0.14 0.07 0.03 -0.04 1.80 2.00 2dhkA8 ARG 29 HG2 0.17 0.24 -0.52 -0.04 1.67 1.52 2dhkA8 ARG 29 HG3 0.18 0.04 -0.34 -0.04 1.67 1.51 2dhkA8 ARG 29 HD2 0.14 -0.01 -0.15 -0.04 3.22 3.16 2dhkA8 ARG 29 HD3 0.14 -0.03 -0.09 -0.04 3.22 3.19 2dhkA8 TRP 30 H 0.36 0.58 0.27 -0.55 7.97 8.63 2dhkA8 TRP 30 HA -0.16 0.01 0.79 -0.75 4.62 4.51 2dhkA8 TRP 30 HB2 -0.15 -0.06 -0.16 -0.04 3.23 2.82 2dhkA8 TRP 30 HB3 0.05 0.09 -0.34 -0.04 3.23 2.98 2dhkA8 TRP 30 HD1 0.17 0.09 -0.29 -0.04 7.22 7.15 2dhkA8 TRP 30 HE1 0.03 0.08 -0.14 -0.04 10.20 10.12 2dhkA8 TRP 30 HE3 -2.22 -0.01 -0.06 -0.04 7.59 5.26 2dhkA8 TRP 30 HZ2 0.07 0.03 -0.06 -0.04 7.44 7.43 2dhkA8 TRP 30 HZ3 -0.05 -0.07 -0.04 -0.04 7.13 6.93 2dhkA8 TRP 30 HH2 0.09 0.02 -0.13 -0.04 7.19 7.12 2dhkA8 PHE 31 H -0.57 0.24 0.12 -0.55 8.34 7.57 2dhkA8 PHE 31 HA -0.25 0.14 1.06 -0.75 4.62 4.82 2dhkA8 PHE 31 HB2 -0.28 0.28 0.18 -0.04 3.15 3.29 2dhkA8 PHE 31 HB3 -0.13 -0.01 -0.08 -0.04 3.06 2.80 2dhkA8 PHE 31 HD2 -0.11 -0.02 -0.19 -0.04 7.28 6.92 2dhkA8 PHE 31 HE2 -0.38 0.05 -0.18 -0.04 7.38 6.83 2dhkA8 PHE 31 HZ -0.60 -0.01 -0.16 -0.04 7.32 6.51 2dhkA8 PHE 32 H -0.30 0.66 0.32 -0.55 8.34 8.47 2dhkA8 PHE 32 HA -0.07 0.06 0.92 -0.75 4.62 4.78 2dhkA8 PHE 32 HB2 0.15 0.01 0.08 -0.04 3.15 3.35 2dhkA8 PHE 32 HB3 -0.21 -0.07 -0.23 -0.04 3.06 2.51 2dhkA8 PHE 32 HD2 0.11 0.02 -0.31 -0.04 7.28 7.05 2dhkA8 PHE 32 HE2 0.06 -0.06 -0.20 -0.04 7.38 7.14 2dhkA8 PHE 32 HZ -0.04 0.02 -0.10 -0.04 7.32 7.16 2dhkA8 TYR 33 H 0.33 0.49 0.34 -0.55 8.29 8.91 2dhkA8 TYR 33 HA 0.07 0.04 0.96 -0.75 4.56 4.87 2dhkA8 TYR 33 HB2 0.06 -0.03 0.07 -0.04 3.06 3.12 2dhkA8 TYR 33 HB3 0.05 0.03 0.22 -0.04 2.98 3.24 2dhkA8 TYR 33 HD2 0.09 -0.08 -0.32 -0.04 7.15 6.80 2dhkA8 TYR 33 HE2 0.07 -0.04 -0.23 -0.04 6.85 6.61 2dhkA8 ASP 34 H -0.58 0.63 0.41 -0.55 8.40 8.31 2dhkA8 ASP 34 HA 0.12 0.20 0.97 -0.75 4.63 5.17 2dhkA8 ASP 34 HB2 0.15 0.10 0.08 -0.04 2.71 3.00 2dhkA8 ASP 34 HB3 0.03 -0.10 0.23 -0.04 2.70 2.81 2dhkA8 GLU 35 H 0.09 0.25 0.15 -0.55 8.60 8.55 2dhkA8 GLU 35 HA 0.25 0.20 0.78 -0.75 4.29 4.77 2dhkA8 GLU 35 HB2 0.15 0.07 0.20 -0.04 2.09 2.46 2dhkA8 GLU 35 HB3 0.29 0.06 0.04 -0.04 1.99 2.34 2dhkA8 GLU 35 HG2 0.14 0.00 0.05 -0.04 2.34 2.50 2dhkA8 GLU 35 HG3 0.08 -0.00 -0.08 -0.04 2.34 2.30 2dhkA8 ARG 36 H -0.01 -0.08 -0.35 -0.55 8.46 7.46 2dhkA8 ARG 36 HA 0.02 0.29 0.88 -0.75 4.34 4.78 2dhkA8 ARG 36 HB2 -0.02 -0.07 0.06 -0.04 1.90 1.83 2dhkA8 ARG 36 HB3 -0.01 0.08 0.02 -0.04 1.80 1.85 2dhkA8 ARG 36 HG2 0.01 0.09 -0.13 -0.04 1.67 1.61 2dhkA8 ARG 36 HG3 -0.00 -0.11 -0.02 -0.04 1.67 1.50 2dhkA8 ARG 36 HD2 -0.04 0.00 -0.01 -0.04 3.22 3.13 2dhkA8 ARG 36 HD3 -0.02 0.04 -0.01 -0.04 3.22 3.19 2dhkA8 LYS 37 H -0.01 -0.07 0.02 -0.55 8.42 7.80 2dhkA8 LYS 37 HA -0.02 0.33 0.83 -0.75 4.32 4.69 2dhkA8 LYS 37 HB2 0.09 -0.08 0.00 -0.04 1.87 1.84 2dhkA8 LYS 37 HB3 0.00 0.06 0.11 -0.04 1.79 1.92 2dhkA8 LYS 37 HG2 0.00 0.16 -0.16 -0.04 1.46 1.42 2dhkA8 LYS 37 HG3 0.02 -0.11 -0.25 -0.04 1.46 1.08 2dhkA8 LYS 37 HD2 0.10 -0.04 -0.05 -0.04 1.69 1.67 2dhkA8 LYS 37 HD3 0.02 0.04 -0.04 -0.04 1.68 1.67 2dhkA8 LYS 37 HE2 0.00 0.03 -0.07 -0.04 2.99 2.91 2dhkA8 LYS 37 HE3 0.02 -0.03 -0.06 -0.04 2.99 2.88 2dhkA8 CYS 38 H -0.05 0.03 -0.16 -0.55 8.50 7.78 2dhkA8 CYS 38 HA -0.03 0.16 0.38 -0.75 4.58 4.34 2dhkA8 CYS 38 HB2 -0.10 0.09 -0.34 -0.04 2.97 2.58 2dhkA8 CYS 38 HB3 0.02 -0.08 0.24 -0.04 2.97 3.11 2dhkA8 GLN 39 H -0.19 0.00 -0.13 -0.55 8.47 7.61 2dhkA8 GLN 39 HA -0.10 0.15 1.07 -0.75 4.36 4.72 2dhkA8 GLN 39 HB2 0.01 -0.08 -0.08 -0.04 2.15 1.95 2dhkA8 GLN 39 HB3 -0.48 -0.05 -0.13 -0.04 2.02 1.32 2dhkA8 GLN 39 HG2 -0.12 -0.08 -0.09 -0.04 2.40 2.07 2dhkA8 GLN 39 HG3 -0.08 0.31 -0.22 -0.04 2.39 2.36 2dhkA8 GLN 39 HE21 -0.12 -0.10 -0.29 -0.04 6.97 6.42 2dhkA8 GLN 39 HE22 -0.11 0.04 -0.15 -0.04 7.69 7.43 2dhkA8 LEU 40 H -0.12 0.64 0.33 -0.55 8.37 8.67 2dhkA8 LEU 40 HA -0.05 0.10 0.95 -0.75 4.35 4.60 2dhkA8 LEU 40 HB2 0.18 0.01 0.06 -0.04 1.64 1.85 2dhkA8 LEU 40 HB3 0.08 -0.04 0.23 -0.04 1.64 1.87 2dhkA8 LEU 40 HG 0.20 0.03 -0.32 -0.04 1.64 1.51 2dhkA8 LEU 40 HD13 0.34 -0.02 -0.23 -0.04 0.93 0.99 2dhkA8 LEU 40 HD23 0.22 -0.01 -0.12 -0.04 0.89 0.93 2dhkA8 TYR 41 H -0.30 0.35 0.39 -0.55 8.29 8.18 2dhkA8 TYR 41 HA -0.36 0.22 1.02 -0.75 4.56 4.68 2dhkA8 TYR 41 HB2 -1.30 0.01 0.10 -0.04 3.06 1.83 2dhkA8 TYR 41 HB3 -0.43 0.03 -0.04 -0.04 2.98 2.49 2dhkA8 TYR 41 HD2 -0.18 0.08 -0.13 -0.04 7.15 6.88 2dhkA8 TYR 41 HE2 -0.09 -0.04 -0.10 -0.04 6.85 6.59 2dhkA8 TYR 42 H -0.54 0.61 0.38 -0.55 8.29 8.19 2dhkA8 TYR 42 HA -0.41 0.10 1.10 -0.75 4.56 4.60 2dhkA8 TYR 42 HB2 -1.74 0.20 0.07 -0.04 3.06 1.55 2dhkA8 TYR 42 HB3 -0.83 -0.09 -0.09 -0.04 2.98 1.93 2dhkA8 TYR 42 HD2 -0.28 0.04 -0.23 -0.04 7.15 6.64 2dhkA8 TYR 42 HE2 -0.06 0.00 -0.15 -0.04 6.85 6.61 2dhkA8 SER 43 H 0.13 0.56 0.29 -0.55 8.46 8.88 2dhkA8 SER 43 HA 0.03 0.08 0.98 -0.75 4.49 4.82 2dhkA8 SER 43 HB2 0.26 0.03 -0.12 -0.04 3.95 4.09 2dhkA8 SER 43 HB3 0.29 0.15 0.08 -0.04 3.93 4.42 2dhkA8 ARG 44 H 0.13 0.18 0.24 -0.55 8.46 8.46 2dhkA8 ARG 44 HA 0.18 0.11 0.57 -0.75 4.34 4.45 2dhkA8 ARG 44 HB2 0.11 -0.03 0.13 -0.04 1.90 2.06 2dhkA8 ARG 44 HB3 0.12 0.05 0.12 -0.04 1.80 2.05 2dhkA8 ARG 44 HG2 0.09 0.06 0.09 -0.04 1.67 1.86 2dhkA8 ARG 44 HG3 0.09 -0.07 0.18 -0.04 1.67 1.83 2dhkA8 ARG 44 HD2 0.05 0.05 0.07 -0.04 3.22 3.35 2dhkA8 ARG 44 HD3 0.06 -0.03 0.07 -0.04 3.22 3.29 2dhkA8 THR 45 H 0.18 0.13 -0.02 -0.55 8.28 8.02 2dhkA8 THR 45 HA 0.25 0.25 0.78 -0.75 4.39 4.91 2dhkA8 THR 45 HB 0.03 -0.02 0.13 -0.04 4.32 4.41 2dhkA8 THR 45 HG23 0.09 0.07 -0.22 -0.04 1.22 1.11 2dhkA8 ALA 46 H -0.29 0.19 0.12 -0.55 8.40 7.87 2dhkA8 ALA 46 HA -1.08 0.20 0.49 -0.75 4.34 3.20 2dhkA8 ALA 46 HB3 -1.36 0.02 0.03 -0.04 1.41 0.06 2dhkA8 GLN 47 H -0.15 -0.00 -0.15 -0.55 8.47 7.61 2dhkA8 GLN 47 HA -0.11 0.22 0.52 -0.75 4.36 4.24 2dhkA8 GLN 47 HB2 -0.05 -0.03 -0.01 -0.04 2.15 2.02 2dhkA8 GLN 47 HB3 -0.05 0.04 0.09 -0.04 2.02 2.06 2dhkA8 GLN 47 HG2 -0.10 -0.07 -0.02 -0.04 2.40 2.17 2dhkA8 GLN 47 HG3 -0.06 0.04 -0.00 -0.04 2.39 2.33 2dhkA8 GLN 47 HE21 -0.22 -0.18 -0.32 -0.04 6.97 6.21 2dhkA8 GLN 47 HE22 -0.15 0.08 -0.18 -0.04 7.69 7.40 2dhkA8 ASP 48 H -0.02 0.09 -0.79 -0.55 8.40 7.13 2dhkA8 ASP 48 HA 0.01 0.07 0.55 -0.75 4.63 4.50 2dhkA8 ASP 48 HB2 0.11 0.15 0.08 -0.04 2.71 3.00 2dhkA8 ASP 48 HB3 0.07 0.16 -0.01 -0.04 2.70 2.88 2dhkA8 ALA 49 H -0.01 0.26 0.13 -0.55 8.40 8.24 2dhkA8 ALA 49 HA -0.04 0.08 0.24 -0.75 4.34 3.87 2dhkA8 ALA 49 HB3 -0.02 0.01 0.04 -0.04 1.41 1.39 2dhkA8 ASN 50 H 0.02 -0.05 -0.49 -0.55 8.53 7.46 2dhkA8 ASN 50 HA 0.02 0.22 0.74 -0.75 4.76 4.99 2dhkA8 ASN 50 HB2 0.02 -0.07 0.08 -0.04 2.88 2.87 2dhkA8 ASN 50 HB3 0.02 0.08 -0.02 -0.04 2.79 2.83 2dhkA8 ASN 50 HD21 0.01 -0.04 0.01 -0.04 7.03 6.97 2dhkA8 ASN 50 HD22 0.00 0.02 -0.02 -0.04 7.74 7.70 2dhkA8 PRO 51 HA 0.14 -0.03 0.30 -0.51 4.44 4.33 2dhkA8 PRO 51 HB2 0.13 0.04 -0.18 -0.04 2.28 2.23 2dhkA8 PRO 51 HB3 0.36 0.02 -0.12 -0.04 2.02 2.24 2dhkA8 PRO 51 HG2 0.11 0.01 -0.01 -0.04 2.03 2.10 2dhkA8 PRO 51 HG3 0.04 0.01 -0.02 -0.04 2.03 2.02 2dhkA8 PRO 51 HD2 0.03 0.03 0.23 -0.04 3.68 3.93 2dhkA8 PRO 51 HD3 0.08 0.41 0.10 -0.04 3.65 4.20 2dhkA8 LEU 52 H -0.07 0.10 0.31 -0.55 8.37 8.17 2dhkA8 LEU 52 HA -0.05 0.03 0.44 -0.75 4.35 4.01 2dhkA8 LEU 52 HB2 -0.31 0.18 0.33 -0.04 1.64 1.80 2dhkA8 LEU 52 HB3 -0.10 -0.00 0.07 -0.04 1.64 1.57 2dhkA8 LEU 52 HG 0.02 -0.21 0.28 -0.04 1.64 1.69 2dhkA8 LEU 52 HD13 0.09 0.01 -0.00 -0.04 0.93 0.98 2dhkA8 LEU 52 HD23 0.02 0.02 0.08 -0.04 0.89 0.97 2dhkA8 ASP 53 H -0.68 0.38 0.18 -0.55 8.40 7.73 2dhkA8 ASP 53 HA -0.18 0.17 0.59 -0.75 4.63 4.45 2dhkA8 ASP 53 HB2 -0.17 0.04 -0.24 -0.04 2.71 2.30 2dhkA8 ASP 53 HB3 -0.35 -0.03 -0.05 -0.04 2.70 2.23 2dhkA8 SER 54 H -0.22 0.21 0.18 -0.55 8.46 8.08 2dhkA8 SER 54 HA -0.48 0.37 1.01 -0.75 4.49 4.64 2dhkA8 SER 54 HB2 -1.58 -0.07 -0.18 -0.04 3.95 2.07 2dhkA8 SER 54 HB3 -1.05 0.01 -0.21 -0.04 3.93 2.65 2dhkA8 ILE 55 H -0.27 0.33 0.20 -0.55 8.25 7.96 2dhkA8 ILE 55 HA -0.05 0.17 0.91 -0.75 4.18 4.46 2dhkA8 ILE 55 HB 0.07 -0.05 0.08 -0.04 1.89 1.94 2dhkA8 ILE 55 HG12 0.12 -0.02 -0.10 -0.04 1.49 1.45 2dhkA8 ILE 55 HG13 0.09 0.16 -0.27 -0.04 1.21 1.15 2dhkA8 ILE 55 HG23 0.06 -0.00 -0.12 -0.04 0.93 0.82 2dhkA8 ILE 55 HD13 0.26 0.02 -0.23 -0.04 0.88 0.89 2dhkA8 ASP 56 H -0.04 0.20 0.08 -0.55 8.40 8.10 2dhkA8 ASP 56 HA -0.06 0.09 0.61 -0.75 4.63 4.53 2dhkA8 ASP 56 HB2 -0.05 0.04 0.09 -0.04 2.71 2.75 2dhkA8 ASP 56 HB3 -0.02 0.01 0.15 -0.04 2.70 2.80 2dhkA8 LEU 57 H 0.03 0.32 0.42 -0.55 8.37 8.60 2dhkA8 LEU 57 HA 0.11 0.09 0.55 -0.75 4.35 4.34 2dhkA8 LEU 57 HB2 0.23 0.13 0.10 -0.04 1.64 2.06 2dhkA8 LEU 57 HB3 0.38 0.03 0.05 -0.04 1.64 2.06 2dhkA8 LEU 57 HG 0.13 0.04 0.18 -0.04 1.64 1.95 2dhkA8 LEU 57 HD13 0.37 -0.01 -0.09 -0.04 0.93 1.16 2dhkA8 LEU 57 HD23 0.31 -0.01 -0.12 -0.04 0.89 1.02 2dhkA8 SER 58 H 0.01 0.17 0.09 -0.55 8.46 8.18 2dhkA8 SER 58 HA 0.05 0.06 0.39 -0.75 4.49 4.25 2dhkA8 SER 58 HB2 -0.26 0.07 0.09 -0.04 3.95 3.81 2dhkA8 SER 58 HB3 -0.19 0.07 0.16 -0.04 3.93 3.93 2dhkA8 SER 59 H 0.01 0.01 -0.97 -0.55 8.46 6.96 2dhkA8 SER 59 HA 0.07 0.22 0.80 -0.75 4.49 4.81 2dhkA8 SER 59 HB2 0.01 -0.07 -0.03 -0.04 3.95 3.81 2dhkA8 SER 59 HB3 0.01 -0.04 0.21 -0.04 3.93 4.08 2dhkA8 ALA 60 H -0.03 0.74 0.02 -0.55 8.40 8.59 2dhkA8 ALA 60 HA -0.08 0.27 1.09 -0.75 4.34 4.87 2dhkA8 ALA 60 HB3 -0.05 0.03 -0.02 -0.04 1.41 1.33 2dhkA8 VAL 61 H -0.15 0.80 0.30 -0.55 8.24 8.63 2dhkA8 VAL 61 HA -0.44 0.18 1.00 -0.75 4.13 4.11 2dhkA8 VAL 61 HB -0.11 0.05 -0.02 -0.04 2.12 2.01 2dhkA8 VAL 61 HG13 -0.06 0.02 0.14 -0.04 0.97 1.02 2dhkA8 VAL 61 HG23 -0.05 -0.00 -0.18 -0.04 0.95 0.68 2dhkA8 PHE 62 H -0.66 0.22 0.13 -0.55 8.34 7.47 2dhkA8 PHE 62 HA 0.08 0.11 0.75 -0.75 4.62 4.81 2dhkA8 PHE 62 HB2 0.01 0.01 0.10 -0.04 3.15 3.22 2dhkA8 PHE 62 HB3 0.04 -0.04 -0.03 -0.04 3.06 2.99 2dhkA8 PHE 62 HD2 0.05 -0.00 -0.04 -0.04 7.28 7.25 2dhkA8 PHE 62 HE2 0.08 -0.02 -0.11 -0.04 7.38 7.28 2dhkA8 PHE 62 HZ 0.09 0.06 -0.20 -0.04 7.32 7.23 2dhkA8 ASP 63 H 0.18 0.77 0.46 -0.55 8.40 9.26 2dhkA8 ASP 63 HA 0.09 0.20 0.95 -0.75 4.63 5.12 2dhkA8 ASP 63 HB2 0.05 0.04 -0.03 -0.04 2.71 2.73 2dhkA8 ASP 63 HB3 0.07 -0.02 0.02 -0.04 2.70 2.73 2dhkA8 CYS 64 H 0.07 0.20 0.18 -0.55 8.50 8.40 2dhkA8 CYS 64 HA 0.14 0.10 1.04 -0.75 4.58 5.11 2dhkA8 CYS 64 HB2 0.06 0.02 0.10 -0.04 2.97 3.12 2dhkA8 CYS 64 HB3 0.07 -0.01 0.03 -0.04 2.97 3.01 2dhkA8 LYS 65 H 0.09 0.59 0.37 -0.55 8.42 8.91 2dhkA8 LYS 65 HA 0.03 0.13 0.37 -0.75 4.32 4.09 2dhkA8 LYS 65 HB2 0.04 0.18 -0.03 -0.04 1.87 2.02 2dhkA8 LYS 65 HB3 0.02 -0.23 0.03 -0.04 1.79 1.56 2dhkA8 LYS 65 HG2 0.03 0.03 -0.26 -0.04 1.46 1.21 2dhkA8 LYS 65 HG3 0.03 0.03 -0.22 -0.04 1.46 1.25 2dhkA8 LYS 65 HD2 -0.03 0.08 -0.09 -0.04 1.69 1.61 2dhkA8 LYS 65 HD3 -0.01 -0.09 -0.01 -0.04 1.68 1.53 2dhkA8 LYS 65 HE2 0.01 -0.15 0.07 -0.04 2.99 2.88 2dhkA8 LYS 65 HE3 0.01 0.06 -0.11 -0.04 2.99 2.91 2dhkA8 ALA 66 H 0.01 0.16 0.15 -0.55 8.40 8.17 2dhkA8 ALA 66 HA 0.01 0.19 0.51 -0.75 4.34 4.30 2dhkA8 ALA 66 HB3 0.00 0.03 0.10 -0.04 1.41 1.50 2dhkA8 ASP 67 H 0.00 0.08 -0.14 -0.55 8.40 7.80 2dhkA8 ASP 67 HA -0.00 0.25 0.75 -0.75 4.63 4.88 2dhkA8 ASP 67 HB2 -0.01 0.01 0.06 -0.04 2.71 2.73 2dhkA8 ASP 67 HB3 -0.02 -0.00 0.17 -0.04 2.70 2.82 2dhkA8 ALA 68 H 0.01 0.44 -0.79 -0.55 8.40 7.51 2dhkA8 ALA 68 HA 0.03 -0.22 0.43 -0.75 4.34 3.82 2dhkA8 ALA 68 HB3 0.03 0.13 0.04 -0.04 1.41 1.57 2dhkA8 GLU 69 H 0.00 0.09 -0.81 -0.55 8.60 7.34 2dhkA8 GLU 69 HA 0.00 0.03 0.28 -0.75 4.29 3.85 2dhkA8 GLU 69 HB2 -0.01 0.02 0.04 -0.04 2.09 2.10 2dhkA8 GLU 69 HB3 -0.00 0.02 0.06 -0.04 1.99 2.03 2dhkA8 GLU 69 HG2 -0.01 -0.11 -0.02 -0.04 2.34 2.16 2dhkA8 GLU 69 HG3 -0.02 0.06 -0.11 -0.04 2.34 2.23 2dhkA8 GLU 70 H -0.02 0.48 -0.48 -0.55 8.60 8.04 2dhkA8 GLU 70 HA -0.03 0.12 0.75 -0.75 4.29 4.37 2dhkA8 GLU 70 HB2 -0.06 -0.02 0.02 -0.04 2.09 2.00 2dhkA8 GLU 70 HB3 -0.07 0.03 0.02 -0.04 1.99 1.94 2dhkA8 GLU 70 HG2 -0.15 -0.00 -0.35 -0.04 2.34 1.79 2dhkA8 GLU 70 HG3 -0.09 0.05 0.03 -0.04 2.34 2.29 2dhkA8 GLY 71 H -0.01 0.08 -0.04 -0.55 8.43 7.91 2dhkA8 GLY 71 HA2 0.05 0.03 0.30 -0.51 4.01 3.88 2dhkA8 GLY 71 HA3 0.02 0.22 0.49 -0.51 4.01 4.22 2dhkA8 ILE 72 H 0.04 0.06 0.17 -0.55 8.25 7.97 2dhkA8 ILE 72 HA -0.07 0.19 1.06 -0.75 4.18 4.60 2dhkA8 ILE 72 HB 0.01 -0.16 -0.04 -0.04 1.89 1.65 2dhkA8 ILE 72 HG12 -0.14 0.04 -0.14 -0.04 1.49 1.20 2dhkA8 ILE 72 HG13 -0.21 0.16 -0.43 -0.04 1.21 0.69 2dhkA8 ILE 72 HG23 0.08 0.06 -0.11 -0.04 0.93 0.92 2dhkA8 ILE 72 HD13 -0.07 -0.02 -0.27 -0.04 0.88 0.48 2dhkA8 PHE 73 H -0.43 0.54 0.35 -0.55 8.34 8.25 2dhkA8 PHE 73 HA 0.02 -0.02 1.07 -0.75 4.62 4.94 2dhkA8 PHE 73 HB2 0.03 0.13 0.18 -0.04 3.15 3.45 2dhkA8 PHE 73 HB3 0.00 -0.08 -0.07 -0.04 3.06 2.87 2dhkA8 PHE 73 HD2 -0.05 -0.08 -0.20 -0.04 7.28 6.91 2dhkA8 PHE 73 HE2 -0.29 -0.05 -0.27 -0.04 7.38 6.73 2dhkA8 PHE 73 HZ -0.82 0.02 -0.31 -0.04 7.32 6.17 2dhkA8 GLU 74 H 0.25 0.73 0.31 -0.55 8.60 9.35 2dhkA8 GLU 74 HA -0.02 0.03 0.90 -0.75 4.29 4.44 2dhkA8 GLU 74 HB2 0.05 -0.08 -0.09 -0.04 2.09 1.93 2dhkA8 GLU 74 HB3 0.03 0.08 -0.08 -0.04 1.99 1.97 2dhkA8 GLU 74 HG2 -0.04 0.03 0.09 -0.04 2.34 2.39 2dhkA8 GLU 74 HG3 -0.02 0.05 -0.37 -0.04 2.34 1.96 2dhkA8 ILE 75 H 0.07 0.42 0.16 -0.55 8.25 8.35 2dhkA8 ILE 75 HA 0.18 0.18 0.82 -0.75 4.18 4.61 2dhkA8 ILE 75 HB 0.12 -0.06 0.14 -0.04 1.89 2.06 2dhkA8 ILE 75 HG12 0.52 0.01 -0.18 -0.04 1.49 1.79 2dhkA8 ILE 75 HG13 0.22 -0.07 -0.11 -0.04 1.21 1.21 2dhkA8 ILE 75 HG23 0.19 0.01 -0.28 -0.04 0.93 0.81 2dhkA8 ILE 75 HD13 0.25 0.01 -0.14 -0.04 0.88 0.97 2dhkA8 LYS 76 H 0.02 0.80 0.35 -0.55 8.42 9.03 2dhkA8 LYS 76 HA 0.01 -0.00 0.70 -0.75 4.32 4.27 2dhkA8 LYS 76 HB2 -0.01 0.13 0.25 -0.04 1.87 2.20 2dhkA8 LYS 76 HB3 -0.01 0.02 -0.00 -0.04 1.79 1.75 2dhkA8 LYS 76 HG2 0.00 0.01 0.00 -0.04 1.46 1.43 2dhkA8 LYS 76 HG3 0.01 -0.03 -0.08 -0.04 1.46 1.31 2dhkA8 LYS 76 HD2 -0.00 0.01 -0.00 -0.04 1.69 1.66 2dhkA8 LYS 76 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.60 2dhkA8 LYS 76 HE2 0.03 -0.03 -0.08 -0.04 2.99 2.87 2dhkA8 LYS 76 HE3 0.03 0.08 0.01 -0.04 2.99 3.07 2dhkA8 THR 77 H -0.00 0.15 0.13 -0.55 8.28 8.02 2dhkA8 THR 77 HA -0.02 0.39 1.01 -0.75 4.39 5.02 2dhkA8 THR 77 HB -0.00 0.07 0.10 -0.04 4.32 4.45 2dhkA8 THR 77 HG23 0.01 0.05 -0.34 -0.04 1.22 0.90 2dhkA8 PRO 78 HA -0.01 0.09 0.38 -0.51 4.44 4.39 2dhkA8 PRO 78 HB2 -0.00 0.02 0.11 -0.04 2.28 2.37 2dhkA8 PRO 78 HB3 -0.00 0.03 0.13 -0.04 2.02 2.14 2dhkA8 PRO 78 HG2 -0.01 -0.02 0.01 -0.04 2.03 1.97 2dhkA8 PRO 78 HG3 -0.00 0.09 0.11 -0.04 2.03 2.19 2dhkA8 PRO 78 HD2 -0.01 0.06 0.24 -0.04 3.68 3.92 2dhkA8 PRO 78 HD3 -0.01 0.37 0.31 -0.04 3.65 4.27 2dhkA8 SER 79 H -0.01 -0.13 -0.89 -0.55 8.46 6.89 2dhkA8 SER 79 HA -0.01 0.24 0.94 -0.75 4.49 4.90 2dhkA8 SER 79 HB2 -0.01 -0.07 0.05 -0.04 3.95 3.88 2dhkA8 SER 79 HB3 -0.01 0.03 -0.03 -0.04 3.93 3.87 2dhkA8 ARG 80 H -0.00 -0.01 -0.03 -0.55 8.46 7.87 2dhkA8 ARG 80 HA -0.01 0.08 0.52 -0.75 4.34 4.18 2dhkA8 ARG 80 HB2 -0.00 0.03 -0.02 -0.04 1.90 1.87 2dhkA8 ARG 80 HB3 -0.00 0.18 -0.14 -0.04 1.80 1.80 2dhkA8 ARG 80 HG2 0.00 -0.11 -0.06 -0.04 1.67 1.47 2dhkA8 ARG 80 HG3 0.02 -0.02 -0.03 -0.04 1.67 1.59 2dhkA8 ARG 80 HD2 0.01 0.03 -0.07 -0.04 3.22 3.15 2dhkA8 ARG 80 HD3 0.00 0.02 -0.06 -0.04 3.22 3.14 2dhkA8 VAL 81 H -0.01 0.17 0.13 -0.55 8.24 7.98 2dhkA8 VAL 81 HA 0.01 0.09 0.78 -0.75 4.13 4.26 2dhkA8 VAL 81 HB -0.01 -0.00 0.16 -0.04 2.12 2.23 2dhkA8 VAL 81 HG13 0.00 0.02 -0.23 -0.04 0.97 0.73 2dhkA8 VAL 81 HG23 -0.00 0.00 0.08 -0.04 0.95 0.99 2dhkA8 ILE 82 H 0.02 0.56 0.42 -0.55 8.25 8.69 2dhkA8 ILE 82 HA -0.03 0.19 0.77 -0.75 4.18 4.36 2dhkA8 ILE 82 HB 0.01 -0.06 0.07 -0.04 1.89 1.87 2dhkA8 ILE 82 HG12 0.03 0.19 0.03 -0.04 1.49 1.70 2dhkA8 ILE 82 HG13 0.06 -0.03 -0.05 -0.04 1.21 1.15 2dhkA8 ILE 82 HG23 -0.07 -0.00 -0.09 -0.04 0.93 0.72 2dhkA8 ILE 82 HD13 0.02 0.01 -0.20 -0.04 0.88 0.67 2dhkA8 THR 83 H -0.09 0.23 0.13 -0.55 8.28 8.01 2dhkA8 THR 83 HA -0.12 0.11 1.08 -0.75 4.39 4.71 2dhkA8 THR 83 HB -0.10 -0.05 0.21 -0.04 4.32 4.34 2dhkA8 THR 83 HG23 -0.08 0.06 -0.00 -0.04 1.22 1.16 2dhkA8 LEU 84 H -0.49 0.23 0.12 -0.55 8.37 7.68 2dhkA8 LEU 84 HA -0.19 0.42 1.02 -0.75 4.35 4.85 2dhkA8 LEU 84 HB2 -0.86 -0.03 -0.12 -0.04 1.64 0.59 2dhkA8 LEU 84 HB3 -0.74 0.00 -0.06 -0.04 1.64 0.80 2dhkA8 LEU 84 HG -0.32 -0.12 -0.32 -0.04 1.64 0.84 2dhkA8 LEU 84 HD13 -0.77 0.01 -0.18 -0.04 0.93 -0.04 2dhkA8 LEU 84 HD23 -0.34 0.07 -0.26 -0.04 0.89 0.32 2dhkA8 LYS 85 H -0.28 0.25 0.31 -0.55 8.42 8.15 2dhkA8 LYS 85 HA -0.44 0.04 1.13 -0.75 4.32 4.29 2dhkA8 LYS 85 HB2 -0.36 0.22 0.12 -0.04 1.87 1.81 2dhkA8 LYS 85 HB3 -0.53 -0.07 -0.00 -0.04 1.79 1.15 2dhkA8 LYS 85 HG2 -0.49 0.04 0.15 -0.04 1.46 1.12 2dhkA8 LYS 85 HG3 -0.33 0.02 -0.15 -0.04 1.46 0.97 2dhkA8 LYS 85 HD2 -0.73 0.06 -0.09 -0.04 1.69 0.90 2dhkA8 LYS 85 HD3 -1.85 -0.06 -0.06 -0.04 1.68 -0.33 2dhkA8 LYS 85 HE2 -0.56 -0.04 -0.07 -0.04 2.99 2.28 2dhkA8 LYS 85 HE3 -0.34 -0.08 -0.08 -0.04 2.99 2.44 2dhkA8 ALA 86 H 0.06 0.62 0.29 -0.55 8.40 8.82 2dhkA8 ALA 86 HA 0.00 0.22 0.88 -0.75 4.34 4.69 2dhkA8 ALA 86 HB3 0.16 -0.01 0.00 -0.04 1.41 1.52 2dhkA8 ALA 87 H 0.11 0.09 0.16 -0.55 8.40 8.21 2dhkA8 ALA 87 HA 0.01 0.10 0.44 -0.75 4.34 4.14 2dhkA8 ALA 87 HB3 0.07 0.00 0.14 -0.04 1.41 1.58 2dhkA8 THR 88 H 0.06 -0.07 0.06 -0.55 8.28 7.78 2dhkA8 THR 88 HA -0.00 0.50 0.94 -0.75 4.39 5.07 2dhkA8 THR 88 HB 0.01 -0.04 0.20 -0.04 4.32 4.45 2dhkA8 THR 88 HG23 0.01 0.01 -0.19 -0.04 1.22 1.01 2dhkA8 LYS 89 H 0.01 0.26 0.08 -0.55 8.42 8.21 2dhkA8 LYS 89 HA 0.03 0.07 0.31 -0.75 4.32 3.96 2dhkA8 LYS 89 HB2 0.01 0.29 -0.11 -0.04 1.87 2.02 2dhkA8 LYS 89 HB3 0.01 -0.07 0.11 -0.04 1.79 1.79 2dhkA8 LYS 89 HG2 0.01 0.02 -0.09 -0.04 1.46 1.35 2dhkA8 LYS 89 HG3 0.02 -0.06 -0.38 -0.04 1.46 0.99 2dhkA8 LYS 89 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.63 2dhkA8 LYS 89 HD3 0.01 -0.02 -0.44 -0.04 1.68 1.18 2dhkA8 LYS 89 HE2 0.02 -0.03 -0.10 -0.04 2.99 2.84 2dhkA8 LYS 89 HE3 0.02 -0.06 -0.14 -0.04 2.99 2.77 2dhkA8 GLN 90 H 0.02 0.14 -0.09 -0.55 8.47 7.99 2dhkA8 GLN 90 HA 0.02 0.13 0.43 -0.75 4.36 4.19 2dhkA8 GLN 90 HB2 0.01 0.02 0.08 -0.04 2.15 2.22 2dhkA8 GLN 90 HB3 0.02 0.03 -0.07 -0.04 2.02 1.96 2dhkA8 GLN 90 HG2 0.01 -0.02 0.09 -0.04 2.40 2.44 2dhkA8 GLN 90 HG3 0.01 0.03 0.02 -0.04 2.39 2.41 2dhkA8 GLN 90 HE21 -0.00 0.01 -0.01 -0.04 6.97 6.93 2dhkA8 GLN 90 HE22 -0.01 0.03 -0.01 -0.04 7.69 7.66 2dhkA8 ALA 91 H 0.05 0.05 -0.66 -0.55 8.40 7.30 2dhkA8 ALA 91 HA 0.12 0.11 0.39 -0.75 4.34 4.20 2dhkA8 ALA 91 HB3 0.13 0.09 0.14 -0.04 1.41 1.73 2dhkA8 MET 92 H 0.08 0.43 -0.13 -0.55 8.47 8.31 2dhkA8 MET 92 HA -0.07 0.02 0.31 -0.75 4.52 4.03 2dhkA8 MET 92 HB2 -0.17 -0.00 -0.14 -0.04 2.15 1.80 2dhkA8 MET 92 HB3 0.15 0.01 -0.05 -0.04 2.03 2.10 2dhkA8 MET 92 HG2 0.07 0.10 0.17 -0.04 2.63 2.92 2dhkA8 MET 92 HG3 0.02 -0.02 0.07 -0.04 2.56 2.58 2dhkA8 MET 92 HE3 0.03 0.02 -0.02 -0.04 2.10 2.09 2dhkA8 LEU 93 H 0.02 0.26 -0.41 -0.55 8.37 7.70 2dhkA8 LEU 93 HA -0.04 0.01 0.28 -0.75 4.35 3.85 2dhkA8 LEU 93 HB2 0.03 0.31 0.11 -0.04 1.64 2.05 2dhkA8 LEU 93 HB3 0.01 0.01 -0.05 -0.04 1.64 1.56 2dhkA8 LEU 93 HG 0.01 -0.01 0.02 -0.04 1.64 1.61 2dhkA8 LEU 93 HD13 -0.01 -0.00 -0.00 -0.04 0.93 0.87 2dhkA8 LEU 93 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86 2dhkA8 TYR 94 H 0.13 0.39 -0.37 -0.55 8.29 7.88 2dhkA8 TYR 94 HA -0.11 0.03 0.41 -0.75 4.56 4.14 2dhkA8 TYR 94 HB2 -0.08 -0.01 0.11 -0.04 3.06 3.04 2dhkA8 TYR 94 HB3 -0.05 0.22 0.18 -0.04 2.98 3.29 2dhkA8 TYR 94 HD2 -0.23 -0.00 -0.00 -0.04 7.15 6.87 2dhkA8 TYR 94 HE2 -0.36 0.03 -0.02 -0.04 6.85 6.46 2dhkA8 TRP 95 H 0.07 0.33 -0.15 -0.55 7.97 7.68 2dhkA8 TRP 95 HA -0.59 0.02 0.41 -0.75 4.62 3.71 2dhkA8 TRP 95 HB2 -0.53 0.06 0.15 -0.04 3.23 2.88 2dhkA8 TRP 95 HB3 -0.60 -0.02 -0.12 -0.04 3.23 2.45 2dhkA8 TRP 95 HD1 0.00 0.04 -0.13 -0.04 7.22 7.10 2dhkA8 TRP 95 HE1 0.09 -0.01 -0.13 -0.04 10.20 10.11 2dhkA8 TRP 95 HE3 -0.26 -0.03 -0.13 -0.04 7.59 7.13 2dhkA8 TRP 95 HZ2 -0.04 -0.03 -0.24 -0.04 7.44 7.08 2dhkA8 TRP 95 HZ3 -0.05 -0.01 -0.20 -0.04 7.13 6.83 2dhkA8 TRP 95 HH2 -0.09 0.01 -0.27 -0.04 7.19 6.80 2dhkA8 LEU 96 H -0.24 0.71 -0.03 -0.55 8.37 8.26 2dhkA8 LEU 96 HA -0.52 -0.00 0.31 -0.75 4.35 3.38 2dhkA8 LEU 96 HB2 -0.10 0.06 -0.04 -0.04 1.64 1.52 2dhkA8 LEU 96 HB3 -0.02 0.03 -0.04 -0.04 1.64 1.56 2dhkA8 LEU 96 HG -0.35 0.16 -0.18 -0.04 1.64 1.24 2dhkA8 LEU 96 HD13 -0.03 -0.01 -0.23 -0.04 0.93 0.62 2dhkA8 LEU 96 HD23 -0.45 -0.01 -0.16 -0.04 0.89 0.23 2dhkA8 GLN 97 H -0.17 0.55 -0.30 -0.55 8.47 8.00 2dhkA8 GLN 97 HA -0.09 0.03 0.45 -0.75 4.36 3.99 2dhkA8 GLN 97 HB2 -0.07 -0.01 0.10 -0.04 2.15 2.12 2dhkA8 GLN 97 HB3 -0.11 0.03 0.19 -0.04 2.02 2.09 2dhkA8 GLN 97 HG2 -0.06 -0.03 -0.05 -0.04 2.40 2.22 2dhkA8 GLN 97 HG3 -0.11 -0.01 -0.27 -0.04 2.39 1.96 2dhkA8 GLN 97 HE21 -0.09 -0.00 -0.03 -0.04 6.97 6.80 2dhkA8 GLN 97 HE22 -0.11 -0.01 -0.01 -0.04 7.69 7.53 2dhkA8 GLN 98 H -0.37 0.65 -0.02 -0.55 8.47 8.18 2dhkA8 GLN 98 HA -0.21 0.00 0.41 -0.75 4.36 3.81 2dhkA8 GLN 98 HB2 -0.86 0.16 0.25 -0.04 2.15 1.66 2dhkA8 GLN 98 HB3 -0.51 -0.05 -0.04 -0.04 2.02 1.37 2dhkA8 GLN 98 HG2 -0.49 0.06 0.11 -0.04 2.40 2.04 2dhkA8 GLN 98 HG3 -0.55 -0.03 0.01 -0.04 2.39 1.77 2dhkA8 GLN 98 HE21 -0.04 -0.01 -0.03 -0.04 6.97 6.85 2dhkA8 GLN 98 HE22 -0.10 0.02 -0.07 -0.04 7.69 7.50 2dhkA8 LEU 99 H -0.42 0.60 0.02 -0.55 8.37 8.02 2dhkA8 LEU 99 HA -0.19 -0.05 0.28 -0.75 4.35 3.63 2dhkA8 LEU 99 HB2 -1.00 0.13 0.07 -0.04 1.64 0.80 2dhkA8 LEU 99 HB3 -0.82 -0.06 -0.07 -0.04 1.64 0.64 2dhkA8 LEU 99 HG -0.14 0.06 0.05 -0.04 1.64 1.57 2dhkA8 LEU 99 HD13 -0.34 -0.04 -0.25 -0.04 0.93 0.25 2dhkA8 LEU 99 HD23 0.17 -0.02 -0.06 -0.04 0.89 0.94 2dhkA8 GLN 100 H -0.10 0.34 -0.62 -0.55 8.47 7.54 2dhkA8 GLN 100 HA 0.44 -0.01 0.45 -0.75 4.36 4.48 2dhkA8 GLN 100 HB2 0.06 0.30 0.21 -0.04 2.15 2.68 2dhkA8 GLN 100 HB3 0.15 -0.08 0.03 -0.04 2.02 2.08 2dhkA8 GLN 100 HG2 0.38 -0.05 0.10 -0.04 2.40 2.80 2dhkA8 GLN 100 HG3 0.50 0.14 0.13 -0.04 2.39 3.12 2dhkA8 GLN 100 HE21 0.07 0.19 0.02 -0.04 6.97 7.20 2dhkA8 GLN 100 HE22 0.03 -0.07 0.01 -0.04 7.69 7.61 2dhkA8 MET 101 H 0.02 0.47 0.07 -0.55 8.47 8.48 2dhkA8 MET 101 HA 0.42 -0.05 0.35 -0.75 4.52 4.48 2dhkA8 MET 101 HB2 -0.02 0.17 0.17 -0.04 2.15 2.42 2dhkA8 MET 101 HB3 0.14 -0.05 0.01 -0.04 2.03 2.09 2dhkA8 MET 101 HG2 -0.08 0.21 0.14 -0.04 2.63 2.86 2dhkA8 MET 101 HG3 -0.04 -0.07 0.03 -0.04 2.56 2.45 2dhkA8 MET 101 HE3 -0.38 -0.00 0.01 -0.04 2.10 1.69 2dhkA8 LYS 102 H 0.02 0.36 -0.51 -0.55 8.42 7.73 2dhkA8 LYS 102 HA 0.06 0.01 0.41 -0.75 4.32 4.05 2dhkA8 LYS 102 HB2 0.11 0.14 0.12 -0.04 1.87 2.19 2dhkA8 LYS 102 HB3 0.12 -0.07 0.03 -0.04 1.79 1.82 2dhkA8 LYS 102 HG2 -0.32 0.10 -0.08 -0.04 1.46 1.12 2dhkA8 LYS 102 HG3 -1.16 -0.08 -0.05 -0.04 1.46 0.13 2dhkA8 LYS 102 HD2 -0.86 -0.02 -0.04 -0.04 1.69 0.73 2dhkA8 LYS 102 HD3 -0.23 -0.01 -0.07 -0.04 1.68 1.33 2dhkA8 LYS 102 HE2 -0.80 -0.07 -0.11 -0.04 2.99 1.96 2dhkA8 LYS 102 HE3 -0.41 0.13 -0.04 -0.04 2.99 2.62 2dhkA8 ARG 103 H 0.25 0.36 0.08 -0.55 8.46 8.60 2dhkA8 ARG 103 HA 0.19 0.00 0.50 -0.75 4.34 4.28 2dhkA8 ARG 103 HB2 0.24 -0.07 -0.07 -0.04 1.90 1.96 2dhkA8 ARG 103 HB3 0.32 0.01 0.25 -0.04 1.80 2.33 2dhkA8 ARG 103 HG2 0.48 -0.03 -0.33 -0.04 1.67 1.74 2dhkA8 ARG 103 HG3 0.27 0.04 0.08 -0.04 1.67 2.02 2dhkA8 ARG 103 HD2 0.10 0.17 0.02 -0.04 3.22 3.47 2dhkA8 ARG 103 HD3 0.17 -0.09 0.06 -0.04 3.22 3.31 2dhkA8 TRP 104 H 0.45 0.59 0.08 -0.55 7.97 8.53 2dhkA8 TRP 104 HA 0.27 0.01 0.36 -0.75 4.62 4.50 2dhkA8 TRP 104 HB2 0.09 -0.04 0.04 -0.04 3.23 3.29 2dhkA8 TRP 104 HB3 0.09 0.05 -0.11 -0.04 3.23 3.22 2dhkA8 TRP 104 HD1 0.04 -0.01 0.00 -0.04 7.22 7.21 2dhkA8 TRP 104 HE1 0.02 -0.01 -0.03 -0.04 10.20 10.14 2dhkA8 TRP 104 HE3 0.04 0.13 0.07 -0.04 7.59 7.78 2dhkA8 TRP 104 HZ2 0.01 -0.02 -0.03 -0.04 7.44 7.37 2dhkA8 TRP 104 HZ3 0.01 -0.02 0.01 -0.04 7.13 7.10 2dhkA8 TRP 104 HH2 0.01 -0.02 -0.01 -0.04 7.19 7.12 2dhkA8 GLU 105 H 0.26 0.49 -0.45 -0.55 8.60 8.36 2dhkA8 GLU 105 HA -1.08 -0.07 0.40 -0.75 4.29 2.78 2dhkA8 GLU 105 HB2 0.06 0.22 0.27 -0.04 2.09 2.60 2dhkA8 GLU 105 HB3 -0.09 -0.07 0.01 -0.04 1.99 1.79 2dhkA8 GLU 105 HG2 0.29 -0.05 0.12 -0.04 2.34 2.66 2dhkA8 GLU 105 HG3 0.15 -0.10 -0.00 -0.04 2.34 2.34 2dhkA8 PHE 106 H 0.10 0.42 -0.10 -0.55 8.34 8.20 2dhkA8 PHE 106 HA -0.13 -0.00 0.38 -0.75 4.62 4.12 2dhkA8 PHE 106 HB2 -0.07 -0.09 0.15 -0.04 3.15 3.10 2dhkA8 PHE 106 HB3 -0.17 0.17 0.27 -0.04 3.06 3.29 2dhkA8 PHE 106 HD2 -0.39 0.00 -0.01 -0.04 7.28 6.85 2dhkA8 PHE 106 HE2 -0.16 -0.05 -0.03 -0.04 7.38 7.10 2dhkA8 PHE 106 HZ -0.07 -0.05 -0.02 -0.04 7.32 7.13 2dhkA8 HIS 107 H -0.09 0.33 -0.20 -0.55 8.41 7.91 2dhkA8 HIS 107 HA -0.46 0.00 0.39 -0.75 4.63 3.80 2dhkA8 HIS 107 HB2 -0.11 0.10 0.18 -0.04 3.26 3.39 2dhkA8 HIS 107 HB3 -0.09 -0.08 -0.00 -0.04 3.20 2.99 2dhkA8 HIS 107 HD2 0.17 -0.06 -0.26 -0.04 6.97 6.77 2dhkA8 HIS 107 HE1 0.14 -0.05 0.02 -0.04 7.75 7.82 2dhkA8 ASN 108 H -0.44 0.53 -0.05 -0.55 8.53 8.03 2dhkA8 ASN 108 HA -0.20 -0.07 0.40 -0.75 4.76 4.13 2dhkA8 ASN 108 HB2 -0.86 0.11 0.21 -0.04 2.88 2.30 2dhkA8 ASN 108 HB3 -0.37 -0.09 -0.00 -0.04 2.79 2.30 2dhkA8 ASN 108 HD21 0.44 -0.07 -0.01 -0.04 7.03 7.35 2dhkA8 ASN 108 HD22 -0.02 -0.02 0.00 -0.04 7.74 7.66 2dhkA8 SER 109 H -0.33 0.61 -0.01 -0.55 8.46 8.18 2dhkA8 SER 109 HA -0.15 -0.02 0.57 -0.75 4.49 4.15 2dhkA8 SER 109 HB2 -0.10 -0.05 0.07 -0.04 3.95 3.83 2dhkA8 SER 109 HB3 -0.16 -0.12 0.10 -0.04 3.93 3.71 2dhkA8 PRO 110 HA -0.15 0.12 0.45 -0.51 4.44 4.35 2dhkA8 PRO 110 HB2 -0.05 0.08 -0.01 -0.04 2.28 2.26 2dhkA8 PRO 110 HB3 -0.07 -0.02 0.13 -0.04 2.02 2.02 2dhkA8 PRO 110 HG2 -0.05 -0.01 0.05 -0.04 2.03 1.98 2dhkA8 PRO 110 HG3 -0.05 -0.04 0.09 -0.04 2.03 1.99 2dhkA8 PRO 110 HD2 -0.08 -0.00 0.23 -0.04 3.68 3.79 2dhkA8 PRO 110 HD3 -0.09 0.17 0.26 -0.04 3.65 3.95 2dhkA8 PRO 111 HA 0.04 0.04 0.46 -0.51 4.44 4.47 2dhkA8 PRO 111 HB2 0.04 0.06 -0.02 -0.04 2.28 2.33 2dhkA8 PRO 111 HB3 0.07 0.02 0.12 -0.04 2.02 2.19 2dhkA8 PRO 111 HG2 -0.02 -0.01 0.07 -0.04 2.03 2.03 2dhkA8 PRO 111 HG3 -0.02 0.01 0.08 -0.04 2.03 2.06 2dhkA8 PRO 111 HD2 -0.07 0.02 0.23 -0.04 3.68 3.82 2dhkA8 PRO 111 HD3 -0.16 0.23 0.22 -0.04 3.65 3.90 2dhkA8 ALA 112 H 0.05 0.07 0.15 -0.55 8.40 8.13 2dhkA8 ALA 112 HA 0.01 0.12 0.43 -0.75 4.34 4.15 2dhkA8 ALA 112 HB3 0.02 -0.01 0.05 -0.04 1.41 1.44 2dhkA8 PRO 113 HA 0.01 0.08 0.42 -0.51 4.44 4.44 2dhkA8 PRO 113 HB2 0.00 -0.01 0.06 -0.04 2.28 2.29 2dhkA8 PRO 113 HB3 0.00 0.04 0.10 -0.04 2.02 2.12 2dhkA8 PRO 113 HG2 0.00 -0.02 0.15 -0.04 2.03 2.13 2dhkA8 PRO 113 HG3 0.00 0.02 0.10 -0.04 2.03 2.11 2dhkA8 PRO 113 HD2 0.01 0.04 0.19 -0.04 3.68 3.87 2dhkA8 PRO 113 HD3 0.00 0.21 0.20 -0.04 3.65 4.01 2dhkA8 SER 114 H 0.01 0.25 0.23 -0.55 8.46 8.41 2dhkA8 SER 114 HA 0.01 0.07 0.75 -0.75 4.49 4.57 2dhkA8 SER 114 HB2 0.01 0.06 0.00 -0.04 3.95 3.99 2dhkA8 SER 114 HB3 0.01 0.02 -0.04 -0.04 3.93 3.88 2dhkA8 GLY 115 H 0.01 0.11 0.11 -0.55 8.43 8.11 2dhkA8 GLY 115 HA2 0.00 0.08 0.44 -0.51 4.01 4.03 2dhkA8 GLY 115 HA3 0.00 -0.02 0.34 -0.51 4.01 3.83 2dhkA8 PRO 116 HA 0.00 0.04 0.44 -0.51 4.44 4.41 2dhkA8 PRO 116 HB2 0.00 0.02 -0.00 -0.04 2.28 2.26 2dhkA8 PRO 116 HB3 0.00 0.01 0.08 -0.04 2.02 2.07 2dhkA8 PRO 116 HG2 0.00 0.04 0.12 -0.04 2.03 2.15 2dhkA8 PRO 116 HG3 0.00 0.03 0.08 -0.04 2.03 2.11 2dhkA8 PRO 116 HD2 0.00 -0.04 0.19 -0.04 3.68 3.79 2dhkA8 PRO 116 HD3 0.00 0.11 0.17 -0.04 3.65 3.89 2dhkA8 SER 117 H 0.00 0.20 0.22 -0.55 8.46 8.34 2dhkA8 SER 117 HA 0.01 0.15 0.93 -0.75 4.49 4.82 2dhkA8 SER 117 HB2 0.01 0.15 -0.07 -0.04 3.95 3.99 2dhkA8 SER 117 HB3 0.01 -0.06 0.07 -0.04 3.93 3.91 2dhkA8 SER 118 H 0.01 0.20 0.13 -0.55 8.46 8.25 2dhkA8 SER 118 HA 0.00 0.18 0.90 -0.75 4.49 4.82 2dhkA8 SER 118 HB2 0.00 0.04 0.03 -0.04 3.95 3.98 2dhkA8 SER 118 HB3 0.00 -0.06 0.04 -0.04 3.93 3.86 2dhkA8 GLY 119 H 0.00 0.10 0.06 -0.55 8.43 8.04 2dhkA8 GLY 119 HA2 0.00 0.21 0.51 -0.51 4.01 4.23 2dhkA8 GLY 119 HA3 0.00 0.08 0.13 -0.51 4.01 3.72