============================================================================= 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 9.184 4.259 8.588 -99.200 -91.000 PHE 17 1.000 13.291 -11.032 -1.784 -99.200 -91.000 TRP 26 1.040 12.900 -9.770 3.027 -99.200 -91.000 TRP6 26 1.020 10.753 -9.376 2.132 -99.200 -91.000 TRP 30 1.040 7.170 6.815 4.614 -99.200 -91.000 TRP6 30 1.020 5.940 6.331 6.568 -99.200 -91.000 PHE 31 1.000 6.580 0.524 0.680 -99.200 -91.000 PHE 32 1.000 3.351 9.039 0.961 -99.200 -91.000 TYR 33 0.840 -4.657 5.746 -0.149 -99.200 -91.000 TYR 41 0.840 2.149 9.073 -4.800 -99.200 -91.000 TYR 42 0.840 7.575 2.486 -3.584 -99.200 -91.000 PHE 62 1.000 -4.028 -4.019 -1.841 -99.200 -91.000 PHE 73 1.000 2.330 -6.295 2.504 -99.200 -91.000 TYR 94 0.840 -3.973 -0.581 9.787 -99.200 -91.000 TRP 95 1.040 0.310 -1.486 6.207 -99.200 -91.000 TRP6 95 1.020 0.516 0.346 4.736 -99.200 -91.000 TRP 104 1.040 -15.660 -1.872 -0.795 -99.200 -91.000 TRP6 104 1.020 -16.187 -0.151 0.730 -99.200 -91.000 PHE 106 1.000 -12.693 3.676 -8.928 -99.200 -91.000 HIS 107 0.900 -13.233 -1.156 -7.961 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dhkA3 GLY 1 HA2 0.01 -0.03 0.14 -0.51 4.01 3.63 2dhkA3 GLY 1 HA3 0.01 -0.10 0.21 -0.51 4.01 3.62 2dhkA3 SER 2 H 0.01 0.10 0.09 -0.55 8.46 8.11 2dhkA3 SER 2 HA 0.01 0.16 0.86 -0.75 4.49 4.77 2dhkA3 SER 2 HB2 0.01 -0.01 0.03 -0.04 3.95 3.94 2dhkA3 SER 2 HB3 0.01 0.02 0.00 -0.04 3.93 3.92 2dhkA3 SER 3 H 0.01 0.12 0.16 -0.55 8.46 8.21 2dhkA3 SER 3 HA 0.01 0.03 0.33 -0.75 4.49 4.11 2dhkA3 SER 3 HB2 0.01 -0.09 -0.29 -0.04 3.95 3.55 2dhkA3 SER 3 HB3 0.01 0.14 0.31 -0.04 3.93 4.35 2dhkA3 GLY 4 H 0.02 0.02 -0.06 -0.55 8.43 7.85 2dhkA3 GLY 4 HA2 0.01 0.14 0.50 -0.51 4.01 4.16 2dhkA3 GLY 4 HA3 0.02 0.07 0.16 -0.51 4.01 3.74 2dhkA3 SER 5 H 0.02 0.16 0.06 -0.55 8.46 8.15 2dhkA3 SER 5 HA 0.02 0.14 0.60 -0.75 4.49 4.49 2dhkA3 SER 5 HB2 0.01 -0.03 0.18 -0.04 3.95 4.08 2dhkA3 SER 5 HB3 0.02 0.03 0.01 -0.04 3.93 3.95 2dhkA3 SER 6 H 0.03 0.33 0.10 -0.55 8.46 8.36 2dhkA3 SER 6 HA 0.04 0.06 0.66 -0.75 4.49 4.49 2dhkA3 SER 6 HB2 0.03 0.03 0.15 -0.04 3.95 4.12 2dhkA3 SER 6 HB3 0.04 0.01 -0.02 -0.04 3.93 3.93 2dhkA3 GLY 7 H 0.03 0.15 0.04 -0.55 8.43 8.11 2dhkA3 GLY 7 HA2 0.05 -0.02 0.28 -0.51 4.01 3.82 2dhkA3 GLY 7 HA3 0.04 0.21 0.80 -0.51 4.01 4.55 2dhkA3 LYS 8 H 0.02 0.15 0.06 -0.55 8.42 8.10 2dhkA3 LYS 8 HA 0.02 0.18 0.91 -0.75 4.32 4.67 2dhkA3 LYS 8 HB2 0.01 0.00 0.05 -0.04 1.87 1.89 2dhkA3 LYS 8 HB3 -0.01 -0.02 0.17 -0.04 1.79 1.89 2dhkA3 LYS 8 HG2 0.01 0.15 -0.13 -0.04 1.46 1.46 2dhkA3 LYS 8 HG3 0.01 -0.00 0.03 -0.04 1.46 1.46 2dhkA3 LYS 8 HD2 0.00 -0.04 0.01 -0.04 1.69 1.63 2dhkA3 LYS 8 HD3 0.05 0.00 0.00 -0.04 1.68 1.70 2dhkA3 LYS 8 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 2dhkA3 LYS 8 HE3 0.01 0.02 0.01 -0.04 2.99 2.98 2dhkA3 LYS 9 H 0.04 0.21 0.05 -0.55 8.42 8.16 2dhkA3 LYS 9 HA 0.08 -0.03 0.32 -0.75 4.32 3.94 2dhkA3 LYS 9 HB2 0.09 0.00 0.02 -0.04 1.87 1.93 2dhkA3 LYS 9 HB3 0.06 0.04 0.12 -0.04 1.79 1.96 2dhkA3 LYS 9 HG2 0.04 -0.03 0.08 -0.04 1.46 1.50 2dhkA3 LYS 9 HG3 0.07 -0.02 -0.11 -0.04 1.46 1.35 2dhkA3 LYS 9 HD2 0.05 0.01 0.01 -0.04 1.69 1.72 2dhkA3 LYS 9 HD3 0.04 0.03 0.04 -0.04 1.68 1.74 2dhkA3 LYS 9 HE2 0.04 0.01 0.00 -0.04 2.99 3.00 2dhkA3 LYS 9 HE3 0.05 -0.01 -0.00 -0.04 2.99 2.99 2dhkA3 LEU 10 H 0.09 0.13 0.17 -0.55 8.37 8.22 2dhkA3 LEU 10 HA -0.15 0.20 1.01 -0.75 4.35 4.66 2dhkA3 LEU 10 HB2 -0.27 0.14 0.01 -0.04 1.64 1.48 2dhkA3 LEU 10 HB3 -0.13 -0.07 0.21 -0.04 1.64 1.61 2dhkA3 LEU 10 HG -0.76 -0.05 -0.23 -0.04 1.64 0.56 2dhkA3 LEU 10 HD13 -1.17 0.01 -0.01 -0.04 0.93 -0.28 2dhkA3 LEU 10 HD23 -0.44 -0.02 -0.07 -0.04 0.89 0.32 2dhkA3 CYS 11 H -0.02 0.30 0.15 -0.55 8.50 8.38 2dhkA3 CYS 11 HA 0.15 0.13 0.90 -0.75 4.58 5.00 2dhkA3 CYS 11 HB2 0.31 0.05 0.19 -0.04 2.97 3.48 2dhkA3 CYS 11 HB3 0.29 -0.00 -0.11 -0.04 2.97 3.11 2dhkA3 GLY 12 H -0.50 0.62 0.35 -0.55 8.43 8.35 2dhkA3 GLY 12 HA2 0.46 -0.02 0.41 -0.51 4.01 4.35 2dhkA3 GLY 12 HA3 0.62 0.10 0.51 -0.51 4.01 4.73 2dhkA3 TYR 13 H 0.56 0.10 0.21 -0.55 8.29 8.62 2dhkA3 TYR 13 HA 0.37 0.04 0.92 -0.75 4.56 5.14 2dhkA3 TYR 13 HB2 0.28 -0.06 0.18 -0.04 3.06 3.42 2dhkA3 TYR 13 HB3 0.27 0.13 0.09 -0.04 2.98 3.43 2dhkA3 TYR 13 HD2 0.45 0.09 -0.07 -0.04 7.15 7.58 2dhkA3 TYR 13 HE2 0.13 0.02 -0.04 -0.04 6.85 6.93 2dhkA3 LEU 14 H 0.36 0.63 0.39 -0.55 8.37 9.20 2dhkA3 LEU 14 HA -0.06 0.23 0.83 -0.75 4.35 4.59 2dhkA3 LEU 14 HB2 -0.96 -0.00 -0.15 -0.04 1.64 0.49 2dhkA3 LEU 14 HB3 -0.54 -0.11 0.00 -0.04 1.64 0.95 2dhkA3 LEU 14 HG -0.62 0.02 -0.62 -0.04 1.64 0.37 2dhkA3 LEU 14 HD13 -1.26 -0.02 -0.23 -0.04 0.93 -0.62 2dhkA3 LEU 14 HD23 -0.44 0.06 -0.15 -0.04 0.89 0.31 2dhkA3 SER 15 H -0.12 0.27 0.22 -0.55 8.46 8.29 2dhkA3 SER 15 HA 0.21 0.35 1.07 -0.75 4.49 5.38 2dhkA3 SER 15 HB2 -0.07 0.08 0.12 -0.04 3.95 4.04 2dhkA3 SER 15 HB3 0.42 -0.07 -0.06 -0.04 3.93 4.18 2dhkA3 LYS 16 H 0.23 0.35 0.19 -0.55 8.42 8.64 2dhkA3 LYS 16 HA 0.08 0.21 0.75 -0.75 4.32 4.61 2dhkA3 LYS 16 HB2 0.19 -0.04 0.01 -0.04 1.87 1.99 2dhkA3 LYS 16 HB3 0.08 -0.02 -0.00 -0.04 1.79 1.81 2dhkA3 LYS 16 HG2 -0.03 0.23 -0.11 -0.04 1.46 1.50 2dhkA3 LYS 16 HG3 -0.03 -0.08 -0.05 -0.04 1.46 1.26 2dhkA3 LYS 16 HD2 -0.07 -0.05 -0.09 -0.04 1.69 1.44 2dhkA3 LYS 16 HD3 0.00 0.01 -0.11 -0.04 1.68 1.54 2dhkA3 LYS 16 HE2 -0.06 0.03 -0.04 -0.04 2.99 2.88 2dhkA3 LYS 16 HE3 -0.22 -0.06 -0.09 -0.04 2.99 2.58 2dhkA3 PHE 17 H -0.05 0.49 0.30 -0.55 8.34 8.53 2dhkA3 PHE 17 HA -0.70 0.02 0.48 -0.75 4.62 3.66 2dhkA3 PHE 17 HB2 -1.70 0.00 0.02 -0.04 3.15 1.43 2dhkA3 PHE 17 HB3 -0.54 0.03 0.08 -0.04 3.06 2.58 2dhkA3 PHE 17 HD2 -1.05 -0.01 -0.18 -0.04 7.28 6.00 2dhkA3 PHE 17 HE2 -0.35 0.03 -0.15 -0.04 7.38 6.86 2dhkA3 PHE 17 HZ -0.20 0.04 -0.05 -0.04 7.32 7.07 2dhkA3 GLY 18 H -0.94 0.01 0.05 -0.55 8.43 7.01 2dhkA3 GLY 18 HA2 -0.50 0.05 0.49 -0.51 4.01 3.54 2dhkA3 GLY 18 HA3 -0.53 0.06 0.44 -0.51 4.01 3.47 2dhkA3 GLY 19 H -0.18 -0.01 -0.02 -0.55 8.43 7.68 2dhkA3 GLY 19 HA2 -0.05 0.10 0.26 -0.51 4.01 3.80 2dhkA3 GLY 19 HA3 -0.04 -0.11 0.31 -0.51 4.01 3.65 2dhkA3 LYS 20 H -0.01 0.03 0.11 -0.55 8.42 8.00 2dhkA3 LYS 20 HA -0.02 0.09 0.36 -0.75 4.32 3.99 2dhkA3 LYS 20 HB2 0.01 -0.02 0.14 -0.04 1.87 1.96 2dhkA3 LYS 20 HB3 -0.01 -0.08 0.08 -0.04 1.79 1.74 2dhkA3 LYS 20 HG2 -0.01 0.05 -0.06 -0.04 1.46 1.39 2dhkA3 LYS 20 HG3 -0.00 0.01 0.04 -0.04 1.46 1.47 2dhkA3 LYS 20 HD2 -0.00 -0.04 -0.04 -0.04 1.69 1.57 2dhkA3 LYS 20 HD3 -0.00 0.00 -0.03 -0.04 1.68 1.60 2dhkA3 LYS 20 HE2 0.00 0.03 0.01 -0.04 2.99 2.99 2dhkA3 LYS 20 HE3 0.01 -0.02 0.02 -0.04 2.99 2.96 2dhkA3 GLY 21 H -0.03 -0.12 -0.28 -0.55 8.43 7.46 2dhkA3 GLY 21 HA2 -0.03 0.03 0.32 -0.51 4.01 3.81 2dhkA3 GLY 21 HA3 -0.04 -0.09 0.21 -0.51 4.01 3.57 2dhkA3 PRO 22 HA -0.07 0.16 0.46 -0.51 4.44 4.48 2dhkA3 PRO 22 HB2 -0.05 0.00 -0.01 -0.04 2.28 2.18 2dhkA3 PRO 22 HB3 -0.04 0.04 0.11 -0.04 2.02 2.09 2dhkA3 PRO 22 HG2 -0.04 -0.11 0.14 -0.04 2.03 1.98 2dhkA3 PRO 22 HG3 -0.03 0.05 0.10 -0.04 2.03 2.10 2dhkA3 PRO 22 HD2 -0.04 0.02 0.21 -0.04 3.68 3.82 2dhkA3 PRO 22 HD3 -0.03 0.16 0.19 -0.04 3.65 3.92 2dhkA3 ILE 23 H -0.07 0.00 -0.03 -0.55 8.25 7.61 2dhkA3 ILE 23 HA -0.09 0.03 0.29 -0.75 4.18 3.66 2dhkA3 ILE 23 HB -0.07 -0.03 0.03 -0.04 1.89 1.79 2dhkA3 ILE 23 HG12 -0.11 -0.02 -0.51 -0.04 1.49 0.81 2dhkA3 ILE 23 HG13 -0.05 0.01 -0.13 -0.04 1.21 1.00 2dhkA3 ILE 23 HG23 -0.04 -0.00 0.04 -0.04 0.93 0.89 2dhkA3 ILE 23 HD13 -0.06 0.00 -0.20 -0.04 0.88 0.57 2dhkA3 ARG 24 H -0.14 0.11 0.08 -0.55 8.46 7.96 2dhkA3 ARG 24 HA -0.62 0.20 1.00 -0.75 4.34 4.17 2dhkA3 ARG 24 HB2 -0.17 -0.04 0.19 -0.04 1.90 1.83 2dhkA3 ARG 24 HB3 -0.81 -0.04 0.05 -0.04 1.80 0.96 2dhkA3 ARG 24 HG2 -0.24 0.13 -0.20 -0.04 1.67 1.32 2dhkA3 ARG 24 HG3 -0.18 -0.04 -0.01 -0.04 1.67 1.40 2dhkA3 ARG 24 HD2 -0.90 -0.11 -0.04 -0.04 3.22 2.14 2dhkA3 ARG 24 HD3 -0.60 0.09 0.08 -0.04 3.22 2.75 2dhkA3 GLY 25 H -0.43 0.25 0.11 -0.55 8.43 7.81 2dhkA3 GLY 25 HA2 0.03 0.13 0.75 -0.51 4.01 4.42 2dhkA3 GLY 25 HA3 -0.02 0.07 0.23 -0.51 4.01 3.77 2dhkA3 TRP 26 H 0.26 0.12 0.12 -0.55 7.97 7.91 2dhkA3 TRP 26 HA 0.15 0.21 0.36 -0.75 4.62 4.59 2dhkA3 TRP 26 HB2 0.06 -0.02 0.05 -0.04 3.23 3.29 2dhkA3 TRP 26 HB3 0.05 0.02 -0.09 -0.04 3.23 3.17 2dhkA3 TRP 26 HD1 0.06 -0.00 0.04 -0.04 7.22 7.27 2dhkA3 TRP 26 HE1 -0.20 0.00 -0.04 -0.04 10.20 9.92 2dhkA3 TRP 26 HE3 0.00 0.01 -0.41 -0.04 7.59 7.16 2dhkA3 TRP 26 HZ2 -0.41 -0.04 -0.08 -0.04 7.44 6.87 2dhkA3 TRP 26 HZ3 -0.18 0.11 -0.01 -0.04 7.13 7.01 2dhkA3 TRP 26 HH2 -0.27 -0.02 -0.18 -0.04 7.19 6.68 2dhkA3 LYS 27 H 0.28 0.36 0.19 -0.55 8.42 8.69 2dhkA3 LYS 27 HA 0.15 0.12 0.91 -0.75 4.32 4.74 2dhkA3 LYS 27 HB2 0.11 0.01 0.10 -0.04 1.87 2.05 2dhkA3 LYS 27 HB3 0.10 0.03 0.01 -0.04 1.79 1.89 2dhkA3 LYS 27 HG2 0.06 0.11 -0.57 -0.04 1.46 1.01 2dhkA3 LYS 27 HG3 0.03 -0.08 -0.05 -0.04 1.46 1.31 2dhkA3 LYS 27 HD2 0.08 0.04 0.07 -0.04 1.69 1.84 2dhkA3 LYS 27 HD3 0.04 -0.03 -0.08 -0.04 1.68 1.56 2dhkA3 LYS 27 HE2 0.04 -0.05 -0.01 -0.04 2.99 2.93 2dhkA3 LYS 27 HE3 0.07 0.04 0.02 -0.04 2.99 3.08 2dhkA3 SER 28 H 0.13 0.12 0.13 -0.55 8.46 8.30 2dhkA3 SER 28 HA 0.18 0.07 0.50 -0.75 4.49 4.49 2dhkA3 SER 28 HB2 0.13 0.04 0.04 -0.04 3.95 4.12 2dhkA3 SER 28 HB3 0.10 -0.01 0.12 -0.04 3.93 4.10 2dhkA3 ARG 29 H 0.30 0.62 0.57 -0.55 8.46 9.40 2dhkA3 ARG 29 HA 0.30 0.19 0.97 -0.75 4.34 5.05 2dhkA3 ARG 29 HB2 0.44 -0.06 0.04 -0.04 1.90 2.27 2dhkA3 ARG 29 HB3 0.21 0.05 0.01 -0.04 1.80 2.03 2dhkA3 ARG 29 HG2 0.20 0.05 -0.51 -0.04 1.67 1.36 2dhkA3 ARG 29 HG3 0.19 -0.07 -0.07 -0.04 1.67 1.68 2dhkA3 ARG 29 HD2 0.14 -0.08 -0.04 -0.04 3.22 3.20 2dhkA3 ARG 29 HD3 0.16 0.04 -0.05 -0.04 3.22 3.33 2dhkA3 TRP 30 H 0.35 0.61 0.34 -0.55 7.97 8.73 2dhkA3 TRP 30 HA 0.08 0.02 0.98 -0.75 4.62 4.95 2dhkA3 TRP 30 HB2 0.01 -0.08 -0.25 -0.04 3.23 2.87 2dhkA3 TRP 30 HB3 0.08 0.11 -0.40 -0.04 3.23 2.98 2dhkA3 TRP 30 HD1 0.16 -0.09 -0.12 -0.04 7.22 7.14 2dhkA3 TRP 30 HE1 0.23 0.02 -0.13 -0.04 10.20 10.28 2dhkA3 TRP 30 HE3 -2.38 -0.02 -0.14 -0.04 7.59 5.01 2dhkA3 TRP 30 HZ2 0.06 0.01 -0.02 -0.04 7.44 7.45 2dhkA3 TRP 30 HZ3 -0.22 -0.08 -0.09 -0.04 7.13 6.70 2dhkA3 TRP 30 HH2 0.06 -0.01 -0.06 -0.04 7.19 7.15 2dhkA3 PHE 31 H -0.65 0.42 0.32 -0.55 8.34 7.88 2dhkA3 PHE 31 HA -0.34 0.13 1.08 -0.75 4.62 4.73 2dhkA3 PHE 31 HB2 -0.49 0.10 0.01 -0.04 3.15 2.74 2dhkA3 PHE 31 HB3 -0.33 -0.02 -0.11 -0.04 3.06 2.57 2dhkA3 PHE 31 HD2 -0.16 -0.03 -0.35 -0.04 7.28 6.70 2dhkA3 PHE 31 HE2 -0.35 0.01 -0.24 -0.04 7.38 6.76 2dhkA3 PHE 31 HZ -0.42 -0.00 -0.18 -0.04 7.32 6.67 2dhkA3 PHE 32 H -0.32 0.74 0.33 -0.55 8.34 8.55 2dhkA3 PHE 32 HA 0.02 0.05 0.85 -0.75 4.62 4.78 2dhkA3 PHE 32 HB2 0.17 0.01 0.10 -0.04 3.15 3.39 2dhkA3 PHE 32 HB3 -0.19 -0.03 -0.24 -0.04 3.06 2.56 2dhkA3 PHE 32 HD2 0.22 0.04 -0.43 -0.04 7.28 7.07 2dhkA3 PHE 32 HE2 0.04 -0.06 -0.18 -0.04 7.38 7.15 2dhkA3 PHE 32 HZ -0.10 0.02 -0.10 -0.04 7.32 7.10 2dhkA3 TYR 33 H 0.38 0.60 0.37 -0.55 8.29 9.09 2dhkA3 TYR 33 HA 0.11 0.01 0.92 -0.75 4.56 4.85 2dhkA3 TYR 33 HB2 0.10 -0.02 0.09 -0.04 3.06 3.19 2dhkA3 TYR 33 HB3 0.07 0.07 0.26 -0.04 2.98 3.34 2dhkA3 TYR 33 HD2 0.09 -0.08 -0.18 -0.04 7.15 6.93 2dhkA3 TYR 33 HE2 0.08 -0.01 -0.20 -0.04 6.85 6.68 2dhkA3 ASP 34 H -0.29 0.62 0.37 -0.55 8.40 8.56 2dhkA3 ASP 34 HA 0.08 0.18 0.91 -0.75 4.63 5.05 2dhkA3 ASP 34 HB2 0.10 0.07 0.06 -0.04 2.71 2.89 2dhkA3 ASP 34 HB3 -0.01 -0.12 0.19 -0.04 2.70 2.72 2dhkA3 GLU 35 H 0.04 0.32 0.12 -0.55 8.60 8.54 2dhkA3 GLU 35 HA 0.08 0.10 0.42 -0.75 4.29 4.13 2dhkA3 GLU 35 HB2 0.18 0.08 0.10 -0.04 2.09 2.42 2dhkA3 GLU 35 HB3 0.37 0.01 0.06 -0.04 1.99 2.39 2dhkA3 GLU 35 HG2 0.11 -0.05 0.07 -0.04 2.34 2.43 2dhkA3 GLU 35 HG3 0.07 0.06 -0.21 -0.04 2.34 2.22 2dhkA3 ARG 36 H -0.04 -0.06 -0.63 -0.55 8.46 7.18 2dhkA3 ARG 36 HA 0.00 0.16 0.46 -0.75 4.34 4.21 2dhkA3 ARG 36 HB2 -0.05 -0.09 0.04 -0.04 1.90 1.76 2dhkA3 ARG 36 HB3 -0.03 0.07 -0.07 -0.04 1.80 1.73 2dhkA3 ARG 36 HG2 -0.00 -0.02 -0.03 -0.04 1.67 1.58 2dhkA3 ARG 36 HG3 -0.03 0.01 -0.00 -0.04 1.67 1.60 2dhkA3 ARG 36 HD2 -0.02 0.01 -0.01 -0.04 3.22 3.16 2dhkA3 ARG 36 HD3 -0.01 0.05 0.03 -0.04 3.22 3.24 2dhkA3 LYS 37 H -0.04 0.10 -0.11 -0.55 8.42 7.82 2dhkA3 LYS 37 HA -0.01 0.29 0.83 -0.75 4.32 4.67 2dhkA3 LYS 37 HB2 0.11 -0.07 -0.04 -0.04 1.87 1.83 2dhkA3 LYS 37 HB3 0.03 0.05 0.09 -0.04 1.79 1.92 2dhkA3 LYS 37 HG2 0.00 0.12 -0.27 -0.04 1.46 1.27 2dhkA3 LYS 37 HG3 -0.01 -0.10 -0.13 -0.04 1.46 1.18 2dhkA3 LYS 37 HD2 0.16 -0.03 -0.06 -0.04 1.69 1.72 2dhkA3 LYS 37 HD3 0.04 0.04 -0.04 -0.04 1.68 1.68 2dhkA3 LYS 37 HE2 -0.01 0.03 -0.07 -0.04 2.99 2.91 2dhkA3 LYS 37 HE3 -0.05 -0.03 -0.06 -0.04 2.99 2.80 2dhkA3 CYS 38 H -0.06 0.07 -0.28 -0.55 8.50 7.67 2dhkA3 CYS 38 HA 0.04 -0.00 0.29 -0.75 4.58 4.16 2dhkA3 CYS 38 HB2 -0.04 0.11 -0.37 -0.04 2.97 2.63 2dhkA3 CYS 38 HB3 0.01 -0.06 0.23 -0.04 2.97 3.11 2dhkA3 GLN 39 H -0.28 0.37 0.05 -0.55 8.47 8.06 2dhkA3 GLN 39 HA 0.02 0.12 0.85 -0.75 4.36 4.60 2dhkA3 GLN 39 HB2 0.10 -0.05 -0.15 -0.04 2.15 2.02 2dhkA3 GLN 39 HB3 -0.18 -0.14 -0.04 -0.04 2.02 1.62 2dhkA3 GLN 39 HG2 -0.03 -0.07 -0.04 -0.04 2.40 2.21 2dhkA3 GLN 39 HG3 -0.01 0.34 -0.48 -0.04 2.39 2.20 2dhkA3 GLN 39 HE21 -0.07 -0.11 -0.25 -0.04 6.97 6.50 2dhkA3 GLN 39 HE22 -0.09 0.04 -0.14 -0.04 7.69 7.46 2dhkA3 LEU 40 H -0.05 0.37 0.23 -0.55 8.37 8.37 2dhkA3 LEU 40 HA 0.05 0.11 1.10 -0.75 4.35 4.86 2dhkA3 LEU 40 HB2 0.24 0.03 -0.03 -0.04 1.64 1.84 2dhkA3 LEU 40 HB3 0.11 0.00 0.21 -0.04 1.64 1.93 2dhkA3 LEU 40 HG 0.17 0.01 -0.35 -0.04 1.64 1.43 2dhkA3 LEU 40 HD13 0.32 -0.02 -0.25 -0.04 0.93 0.94 2dhkA3 LEU 40 HD23 0.14 -0.00 -0.14 -0.04 0.89 0.85 2dhkA3 TYR 41 H -0.23 0.35 0.35 -0.55 8.29 8.22 2dhkA3 TYR 41 HA -0.34 0.26 1.01 -0.75 4.56 4.73 2dhkA3 TYR 41 HB2 -1.53 0.04 0.12 -0.04 3.06 1.64 2dhkA3 TYR 41 HB3 -0.54 -0.00 -0.04 -0.04 2.98 2.36 2dhkA3 TYR 41 HD2 -0.17 -0.02 -0.16 -0.04 7.15 6.76 2dhkA3 TYR 41 HE2 -0.07 0.01 -0.13 -0.04 6.85 6.63 2dhkA3 TYR 42 H -0.56 0.62 0.39 -0.55 8.29 8.20 2dhkA3 TYR 42 HA -0.51 0.10 1.12 -0.75 4.56 4.52 2dhkA3 TYR 42 HB2 -1.91 0.19 0.08 -0.04 3.06 1.38 2dhkA3 TYR 42 HB3 -1.02 -0.09 -0.10 -0.04 2.98 1.73 2dhkA3 TYR 42 HD2 -0.34 0.04 -0.14 -0.04 7.15 6.67 2dhkA3 TYR 42 HE2 -0.09 0.00 -0.17 -0.04 6.85 6.56 2dhkA3 SER 43 H 0.12 0.42 0.23 -0.55 8.46 8.68 2dhkA3 SER 43 HA -0.01 0.11 1.03 -0.75 4.49 4.86 2dhkA3 SER 43 HB2 0.13 -0.00 0.24 -0.04 3.95 4.27 2dhkA3 SER 43 HB3 0.24 -0.01 -0.06 -0.04 3.93 4.06 2dhkA3 ARG 44 H 0.12 0.14 0.23 -0.55 8.46 8.39 2dhkA3 ARG 44 HA 0.18 0.13 0.59 -0.75 4.34 4.48 2dhkA3 ARG 44 HB2 0.10 -0.07 0.15 -0.04 1.90 2.03 2dhkA3 ARG 44 HB3 0.11 0.06 0.11 -0.04 1.80 2.03 2dhkA3 ARG 44 HG2 0.08 0.05 0.09 -0.04 1.67 1.85 2dhkA3 ARG 44 HG3 0.08 -0.07 0.18 -0.04 1.67 1.82 2dhkA3 ARG 44 HD2 0.04 0.05 0.07 -0.04 3.22 3.34 2dhkA3 ARG 44 HD3 0.05 -0.04 0.07 -0.04 3.22 3.27 2dhkA3 THR 45 H 0.14 0.02 0.02 -0.55 8.28 7.92 2dhkA3 THR 45 HA 0.21 0.31 0.86 -0.75 4.39 5.02 2dhkA3 THR 45 HB -0.02 -0.06 0.14 -0.04 4.32 4.34 2dhkA3 THR 45 HG23 0.06 0.04 -0.14 -0.04 1.22 1.14 2dhkA3 ALA 46 H -0.30 0.20 0.10 -0.55 8.40 7.85 2dhkA3 ALA 46 HA -2.15 0.21 0.61 -0.75 4.34 2.26 2dhkA3 ALA 46 HB3 -1.43 0.03 0.04 -0.04 1.41 0.01 2dhkA3 GLN 47 H -0.20 -0.02 -0.23 -0.55 8.47 7.47 2dhkA3 GLN 47 HA -0.13 0.31 0.75 -0.75 4.36 4.54 2dhkA3 GLN 47 HB2 -0.08 -0.05 0.03 -0.04 2.15 2.01 2dhkA3 GLN 47 HB3 -0.07 0.04 0.15 -0.04 2.02 2.10 2dhkA3 GLN 47 HG2 -0.15 -0.09 -0.24 -0.04 2.40 1.88 2dhkA3 GLN 47 HG3 -0.08 0.02 -0.04 -0.04 2.39 2.26 2dhkA3 GLN 47 HE21 -0.19 -0.08 -0.27 -0.04 6.97 6.38 2dhkA3 GLN 47 HE22 -0.11 0.01 -0.05 -0.04 7.69 7.50 2dhkA3 ASP 48 H -0.03 0.18 -0.55 -0.55 8.40 7.45 2dhkA3 ASP 48 HA 0.02 0.06 0.46 -0.75 4.63 4.41 2dhkA3 ASP 48 HB2 0.10 -0.13 0.01 -0.04 2.71 2.65 2dhkA3 ASP 48 HB3 0.14 0.08 -0.06 -0.04 2.70 2.82 2dhkA3 ALA 49 H -0.00 0.28 0.21 -0.55 8.40 8.34 2dhkA3 ALA 49 HA -0.02 0.04 0.22 -0.75 4.34 3.83 2dhkA3 ALA 49 HB3 -0.01 -0.00 0.06 -0.04 1.41 1.42 2dhkA3 ASN 50 H 0.03 -0.05 -0.61 -0.55 8.53 7.36 2dhkA3 ASN 50 HA 0.04 0.23 0.92 -0.75 4.76 5.20 2dhkA3 ASN 50 HB2 0.02 0.10 -0.03 -0.04 2.88 2.93 2dhkA3 ASN 50 HB3 0.01 -0.03 -0.12 -0.04 2.79 2.62 2dhkA3 ASN 50 HD21 0.01 -0.06 -0.04 -0.04 7.03 6.89 2dhkA3 ASN 50 HD22 0.01 0.15 -0.15 -0.04 7.74 7.71 2dhkA3 PRO 51 HA 0.13 -0.04 0.34 -0.51 4.44 4.36 2dhkA3 PRO 51 HB2 0.16 0.02 -0.17 -0.04 2.28 2.26 2dhkA3 PRO 51 HB3 0.34 0.01 -0.08 -0.04 2.02 2.25 2dhkA3 PRO 51 HG2 0.21 0.03 -0.05 -0.04 2.03 2.18 2dhkA3 PRO 51 HG3 0.10 0.01 -0.03 -0.04 2.03 2.07 2dhkA3 PRO 51 HD2 0.06 0.08 0.18 -0.04 3.68 3.97 2dhkA3 PRO 51 HD3 0.10 0.23 0.06 -0.04 3.65 4.00 2dhkA3 LEU 52 H -0.11 0.15 0.23 -0.55 8.37 8.09 2dhkA3 LEU 52 HA -0.08 0.06 0.49 -0.75 4.35 4.08 2dhkA3 LEU 52 HB2 -0.42 0.24 0.35 -0.04 1.64 1.76 2dhkA3 LEU 52 HB3 -0.14 -0.01 0.09 -0.04 1.64 1.54 2dhkA3 LEU 52 HG -0.02 -0.17 0.30 -0.04 1.64 1.70 2dhkA3 LEU 52 HD13 0.05 -0.02 -0.01 -0.04 0.93 0.90 2dhkA3 LEU 52 HD23 0.00 0.01 0.07 -0.04 0.89 0.93 2dhkA3 ASP 53 H -0.68 0.33 0.21 -0.55 8.40 7.71 2dhkA3 ASP 53 HA -0.22 0.14 0.48 -0.75 4.63 4.27 2dhkA3 ASP 53 HB2 -0.17 0.14 -0.12 -0.04 2.71 2.52 2dhkA3 ASP 53 HB3 -0.39 -0.04 -0.07 -0.04 2.70 2.16 2dhkA3 SER 54 H -0.27 0.22 0.18 -0.55 8.46 8.03 2dhkA3 SER 54 HA -0.46 0.40 1.03 -0.75 4.49 4.70 2dhkA3 SER 54 HB2 -1.20 -0.11 -0.16 -0.04 3.95 2.43 2dhkA3 SER 54 HB3 -1.90 -0.00 -0.21 -0.04 3.93 1.78 2dhkA3 ILE 55 H -0.16 0.29 0.24 -0.55 8.25 8.07 2dhkA3 ILE 55 HA -0.01 0.18 0.94 -0.75 4.18 4.54 2dhkA3 ILE 55 HB 0.10 -0.05 0.08 -0.04 1.89 1.98 2dhkA3 ILE 55 HG12 0.10 0.01 -0.11 -0.04 1.49 1.45 2dhkA3 ILE 55 HG13 0.12 0.15 -0.36 -0.04 1.21 1.08 2dhkA3 ILE 55 HG23 0.10 0.00 -0.15 -0.04 0.93 0.84 2dhkA3 ILE 55 HD13 0.22 -0.02 -0.17 -0.04 0.88 0.86 2dhkA3 ASP 56 H -0.00 0.21 0.08 -0.55 8.40 8.14 2dhkA3 ASP 56 HA 0.00 0.10 0.57 -0.75 4.63 4.54 2dhkA3 ASP 56 HB2 -0.02 0.07 0.10 -0.04 2.71 2.82 2dhkA3 ASP 56 HB3 0.01 0.01 0.18 -0.04 2.70 2.86 2dhkA3 LEU 57 H 0.11 0.29 0.38 -0.55 8.37 8.60 2dhkA3 LEU 57 HA 0.22 0.08 0.47 -0.75 4.35 4.36 2dhkA3 LEU 57 HB2 0.27 0.08 0.04 -0.04 1.64 1.98 2dhkA3 LEU 57 HB3 0.42 0.08 0.07 -0.04 1.64 2.16 2dhkA3 LEU 57 HG 0.24 0.00 0.05 -0.04 1.64 1.90 2dhkA3 LEU 57 HD13 0.35 0.00 -0.09 -0.04 0.93 1.16 2dhkA3 LEU 57 HD23 0.34 -0.00 -0.14 -0.04 0.89 1.04 2dhkA3 SER 58 H 0.05 0.08 -0.13 -0.55 8.46 7.90 2dhkA3 SER 58 HA 0.05 0.08 0.36 -0.75 4.49 4.23 2dhkA3 SER 58 HB2 -0.15 0.04 0.13 -0.04 3.95 3.93 2dhkA3 SER 58 HB3 -0.04 -0.03 -0.03 -0.04 3.93 3.79 2dhkA3 SER 59 H 0.06 0.10 -0.59 -0.55 8.46 7.48 2dhkA3 SER 59 HA 0.11 0.23 0.79 -0.75 4.49 4.87 2dhkA3 SER 59 HB2 0.05 -0.06 0.01 -0.04 3.95 3.90 2dhkA3 SER 59 HB3 0.04 -0.03 0.21 -0.04 3.93 4.11 2dhkA3 ALA 60 H 0.03 0.55 -0.19 -0.55 8.40 8.24 2dhkA3 ALA 60 HA -0.01 0.26 0.94 -0.75 4.34 4.77 2dhkA3 ALA 60 HB3 0.14 0.04 -0.05 -0.04 1.41 1.49 2dhkA3 VAL 61 H -0.09 0.66 0.25 -0.55 8.24 8.52 2dhkA3 VAL 61 HA -0.44 0.16 0.93 -0.75 4.13 4.02 2dhkA3 VAL 61 HB -0.10 0.04 0.01 -0.04 2.12 2.02 2dhkA3 VAL 61 HG13 -0.03 0.01 0.17 -0.04 0.97 1.07 2dhkA3 VAL 61 HG23 -0.04 -0.00 -0.16 -0.04 0.95 0.70 2dhkA3 PHE 62 H -0.63 0.22 0.17 -0.55 8.34 7.54 2dhkA3 PHE 62 HA 0.09 0.26 0.90 -0.75 4.62 5.11 2dhkA3 PHE 62 HB2 0.02 0.01 0.03 -0.04 3.15 3.16 2dhkA3 PHE 62 HB3 0.06 -0.06 -0.02 -0.04 3.06 3.00 2dhkA3 PHE 62 HD2 0.05 0.03 -0.13 -0.04 7.28 7.19 2dhkA3 PHE 62 HE2 0.07 -0.03 -0.29 -0.04 7.38 7.08 2dhkA3 PHE 62 HZ 0.10 0.03 -0.09 -0.04 7.32 7.31 2dhkA3 ASP 63 H 0.23 0.44 0.41 -0.55 8.40 8.94 2dhkA3 ASP 63 HA 0.10 0.19 0.81 -0.75 4.63 4.98 2dhkA3 ASP 63 HB2 0.06 0.06 -0.19 -0.04 2.71 2.60 2dhkA3 ASP 63 HB3 0.08 -0.03 -0.03 -0.04 2.70 2.67 2dhkA3 CYS 64 H 0.07 0.21 0.19 -0.55 8.50 8.43 2dhkA3 CYS 64 HA 0.13 0.20 1.19 -0.75 4.58 5.35 2dhkA3 CYS 64 HB2 0.06 0.02 0.13 -0.04 2.97 3.13 2dhkA3 CYS 64 HB3 0.07 -0.03 0.02 -0.04 2.97 2.98 2dhkA3 LYS 65 H 0.06 0.46 0.09 -0.55 8.42 8.48 2dhkA3 LYS 65 HA 0.02 0.15 0.37 -0.75 4.32 4.11 2dhkA3 LYS 65 HB2 0.01 0.02 -0.08 -0.04 1.87 1.79 2dhkA3 LYS 65 HB3 0.01 -0.20 0.05 -0.04 1.79 1.61 2dhkA3 LYS 65 HG2 0.02 0.04 -0.22 -0.04 1.46 1.26 2dhkA3 LYS 65 HG3 0.02 0.05 -0.12 -0.04 1.46 1.37 2dhkA3 LYS 65 HD2 0.01 -0.08 0.04 -0.04 1.69 1.62 2dhkA3 LYS 65 HD3 0.00 0.08 -0.08 -0.04 1.68 1.64 2dhkA3 LYS 65 HE2 -0.03 0.05 -0.05 -0.04 2.99 2.92 2dhkA3 LYS 65 HE3 -0.01 -0.12 0.00 -0.04 2.99 2.83 2dhkA3 ALA 66 H 0.01 0.16 0.13 -0.55 8.40 8.15 2dhkA3 ALA 66 HA 0.01 0.18 0.50 -0.75 4.34 4.27 2dhkA3 ALA 66 HB3 0.00 0.03 0.09 -0.04 1.41 1.49 2dhkA3 ASP 67 H -0.00 0.09 -0.13 -0.55 8.40 7.81 2dhkA3 ASP 67 HA -0.01 0.21 0.64 -0.75 4.63 4.72 2dhkA3 ASP 67 HB2 -0.02 0.05 0.13 -0.04 2.71 2.83 2dhkA3 ASP 67 HB3 -0.01 0.04 0.06 -0.04 2.70 2.75 2dhkA3 ALA 68 H 0.00 0.46 -0.96 -0.55 8.40 7.35 2dhkA3 ALA 68 HA 0.01 -0.19 0.41 -0.75 4.34 3.81 2dhkA3 ALA 68 HB3 0.02 0.10 0.02 -0.04 1.41 1.50 2dhkA3 GLU 69 H -0.01 0.15 -0.44 -0.55 8.60 7.76 2dhkA3 GLU 69 HA -0.01 0.03 0.26 -0.75 4.29 3.82 2dhkA3 GLU 69 HB2 -0.01 0.02 0.04 -0.04 2.09 2.10 2dhkA3 GLU 69 HB3 -0.01 0.02 0.07 -0.04 1.99 2.03 2dhkA3 GLU 69 HG2 -0.02 -0.09 -0.08 -0.04 2.34 2.12 2dhkA3 GLU 69 HG3 -0.02 0.09 -0.23 -0.04 2.34 2.14 2dhkA3 GLU 70 H -0.03 0.32 -0.73 -0.55 8.60 7.61 2dhkA3 GLU 70 HA -0.04 0.08 0.70 -0.75 4.29 4.27 2dhkA3 GLU 70 HB2 -0.07 -0.04 0.02 -0.04 2.09 1.96 2dhkA3 GLU 70 HB3 -0.09 0.04 0.06 -0.04 1.99 1.96 2dhkA3 GLU 70 HG2 -0.17 0.02 -0.34 -0.04 2.34 1.82 2dhkA3 GLU 70 HG3 -0.10 0.07 -0.01 -0.04 2.34 2.26 2dhkA3 GLY 71 H -0.04 -0.03 0.04 -0.55 8.43 7.86 2dhkA3 GLY 71 HA2 0.02 -0.00 0.25 -0.51 4.01 3.77 2dhkA3 GLY 71 HA3 -0.01 0.27 0.60 -0.51 4.01 4.36 2dhkA3 ILE 72 H 0.01 0.10 0.21 -0.55 8.25 8.03 2dhkA3 ILE 72 HA -0.10 0.17 1.14 -0.75 4.18 4.64 2dhkA3 ILE 72 HB -0.02 -0.17 -0.04 -0.04 1.89 1.62 2dhkA3 ILE 72 HG12 -0.18 0.03 -0.12 -0.04 1.49 1.18 2dhkA3 ILE 72 HG13 -0.30 0.16 -0.34 -0.04 1.21 0.69 2dhkA3 ILE 72 HG23 -0.02 0.05 -0.08 -0.04 0.93 0.85 2dhkA3 ILE 72 HD13 -0.09 -0.03 -0.19 -0.04 0.88 0.52 2dhkA3 PHE 73 H -0.42 0.68 0.44 -0.55 8.34 8.50 2dhkA3 PHE 73 HA 0.01 0.06 1.09 -0.75 4.62 5.02 2dhkA3 PHE 73 HB2 0.01 0.06 0.19 -0.04 3.15 3.37 2dhkA3 PHE 73 HB3 -0.02 -0.08 -0.10 -0.04 3.06 2.82 2dhkA3 PHE 73 HD2 -0.09 -0.07 -0.23 -0.04 7.28 6.84 2dhkA3 PHE 73 HE2 -0.35 -0.03 -0.26 -0.04 7.38 6.70 2dhkA3 PHE 73 HZ -0.72 0.01 -0.29 -0.04 7.32 6.28 2dhkA3 GLU 74 H 0.24 0.58 0.35 -0.55 8.60 9.22 2dhkA3 GLU 74 HA -0.03 0.13 0.97 -0.75 4.29 4.61 2dhkA3 GLU 74 HB2 0.06 -0.07 -0.09 -0.04 2.09 1.94 2dhkA3 GLU 74 HB3 0.04 0.05 -0.09 -0.04 1.99 1.95 2dhkA3 GLU 74 HG2 -0.01 0.06 -0.04 -0.04 2.34 2.31 2dhkA3 GLU 74 HG3 -0.03 0.17 -0.13 -0.04 2.34 2.31 2dhkA3 ILE 75 H 0.07 0.66 0.26 -0.55 8.25 8.68 2dhkA3 ILE 75 HA 0.28 0.28 0.87 -0.75 4.18 4.86 2dhkA3 ILE 75 HB 0.13 -0.05 0.18 -0.04 1.89 2.10 2dhkA3 ILE 75 HG12 0.43 0.03 -0.22 -0.04 1.49 1.69 2dhkA3 ILE 75 HG13 0.19 -0.07 -0.16 -0.04 1.21 1.13 2dhkA3 ILE 75 HG23 0.31 0.01 -0.27 -0.04 0.93 0.94 2dhkA3 ILE 75 HD13 0.10 0.00 -0.15 -0.04 0.88 0.80 2dhkA3 LYS 76 H 0.07 0.77 0.27 -0.55 8.42 8.98 2dhkA3 LYS 76 HA 0.03 -0.01 0.66 -0.75 4.32 4.25 2dhkA3 LYS 76 HB2 0.02 0.11 0.21 -0.04 1.87 2.17 2dhkA3 LYS 76 HB3 0.01 0.02 -0.00 -0.04 1.79 1.78 2dhkA3 LYS 76 HG2 0.02 0.01 -0.03 -0.04 1.46 1.41 2dhkA3 LYS 76 HG3 0.02 -0.02 -0.01 -0.04 1.46 1.41 2dhkA3 LYS 76 HD2 0.03 -0.03 -0.12 -0.04 1.69 1.52 2dhkA3 LYS 76 HD3 0.05 -0.03 -0.21 -0.04 1.68 1.45 2dhkA3 LYS 76 HE2 0.02 -0.01 -0.05 -0.04 2.99 2.91 2dhkA3 LYS 76 HE3 0.04 -0.06 -0.08 -0.04 2.99 2.84 2dhkA3 THR 77 H 0.03 0.18 0.15 -0.55 8.28 8.09 2dhkA3 THR 77 HA 0.02 0.39 0.97 -0.75 4.39 5.01 2dhkA3 THR 77 HB 0.03 -0.02 0.07 -0.04 4.32 4.37 2dhkA3 THR 77 HG23 0.07 0.02 -0.32 -0.04 1.22 0.94 2dhkA3 PRO 78 HA 0.01 0.09 0.37 -0.51 4.44 4.40 2dhkA3 PRO 78 HB2 0.01 0.03 0.10 -0.04 2.28 2.38 2dhkA3 PRO 78 HB3 0.01 0.04 0.12 -0.04 2.02 2.15 2dhkA3 PRO 78 HG2 0.02 -0.01 -0.00 -0.04 2.03 1.99 2dhkA3 PRO 78 HG3 0.02 0.08 0.08 -0.04 2.03 2.17 2dhkA3 PRO 78 HD2 0.02 0.06 0.19 -0.04 3.68 3.91 2dhkA3 PRO 78 HD3 0.02 0.34 0.24 -0.04 3.65 4.21 2dhkA3 SER 79 H 0.02 -0.11 -0.85 -0.55 8.46 6.98 2dhkA3 SER 79 HA 0.01 0.23 0.91 -0.75 4.49 4.88 2dhkA3 SER 79 HB2 0.01 -0.07 0.07 -0.04 3.95 3.92 2dhkA3 SER 79 HB3 0.01 0.04 -0.03 -0.04 3.93 3.90 2dhkA3 ARG 80 H 0.02 0.02 -0.00 -0.55 8.46 7.95 2dhkA3 ARG 80 HA 0.01 0.08 0.51 -0.75 4.34 4.18 2dhkA3 ARG 80 HB2 0.01 0.06 0.02 -0.04 1.90 1.94 2dhkA3 ARG 80 HB3 0.01 0.15 -0.20 -0.04 1.80 1.72 2dhkA3 ARG 80 HG2 0.02 -0.11 -0.07 -0.04 1.67 1.48 2dhkA3 ARG 80 HG3 0.03 -0.00 -0.16 -0.04 1.67 1.49 2dhkA3 ARG 80 HD2 0.02 0.02 -0.08 -0.04 3.22 3.14 2dhkA3 ARG 80 HD3 0.05 -0.03 -0.08 -0.04 3.22 3.13 2dhkA3 VAL 81 H 0.01 0.16 0.13 -0.55 8.24 7.99 2dhkA3 VAL 81 HA 0.02 0.10 0.72 -0.75 4.13 4.21 2dhkA3 VAL 81 HB 0.00 0.01 0.12 -0.04 2.12 2.22 2dhkA3 VAL 81 HG13 0.01 0.00 -0.19 -0.04 0.97 0.75 2dhkA3 VAL 81 HG23 0.01 0.00 0.04 -0.04 0.95 0.97 2dhkA3 ILE 82 H 0.03 0.57 0.37 -0.55 8.25 8.66 2dhkA3 ILE 82 HA -0.03 0.23 0.90 -0.75 4.18 4.53 2dhkA3 ILE 82 HB 0.01 -0.06 0.10 -0.04 1.89 1.90 2dhkA3 ILE 82 HG12 0.02 0.19 -0.10 -0.04 1.49 1.56 2dhkA3 ILE 82 HG13 0.01 -0.05 -0.07 -0.04 1.21 1.06 2dhkA3 ILE 82 HG23 -0.10 -0.04 -0.12 -0.04 0.93 0.63 2dhkA3 ILE 82 HD13 -0.01 0.01 -0.17 -0.04 0.88 0.67 2dhkA3 THR 83 H -0.06 0.27 0.12 -0.55 8.28 8.05 2dhkA3 THR 83 HA -0.11 0.17 1.11 -0.75 4.39 4.81 2dhkA3 THR 83 HB -0.04 0.00 0.20 -0.04 4.32 4.45 2dhkA3 THR 83 HG23 -0.03 0.00 -0.10 -0.04 1.22 1.05 2dhkA3 LEU 84 H -0.51 0.25 0.12 -0.55 8.37 7.69 2dhkA3 LEU 84 HA -0.12 0.39 1.01 -0.75 4.35 4.87 2dhkA3 LEU 84 HB2 -1.11 -0.03 -0.14 -0.04 1.64 0.32 2dhkA3 LEU 84 HB3 -0.67 -0.03 -0.09 -0.04 1.64 0.80 2dhkA3 LEU 84 HG -0.33 -0.08 -0.33 -0.04 1.64 0.85 2dhkA3 LEU 84 HD13 -0.73 0.01 -0.20 -0.04 0.93 -0.03 2dhkA3 LEU 84 HD23 -0.22 0.06 -0.30 -0.04 0.89 0.39 2dhkA3 LYS 85 H -0.26 0.29 0.29 -0.55 8.42 8.19 2dhkA3 LYS 85 HA -0.38 -0.00 1.16 -0.75 4.32 4.35 2dhkA3 LYS 85 HB2 -0.50 0.13 0.06 -0.04 1.87 1.52 2dhkA3 LYS 85 HB3 -0.82 -0.06 -0.05 -0.04 1.79 0.81 2dhkA3 LYS 85 HG2 -0.63 -0.03 0.17 -0.04 1.46 0.93 2dhkA3 LYS 85 HG3 -0.48 0.16 -0.17 -0.04 1.46 0.93 2dhkA3 LYS 85 HD2 -1.18 0.02 -0.08 -0.04 1.69 0.40 2dhkA3 LYS 85 HD3 -3.81 -0.05 -0.05 -0.04 1.68 -2.27 2dhkA3 LYS 85 HE2 -0.71 -0.08 -0.07 -0.04 2.99 2.10 2dhkA3 LYS 85 HE3 -0.52 0.08 -0.08 -0.04 2.99 2.43 2dhkA3 ALA 86 H 0.09 0.48 0.28 -0.55 8.40 8.71 2dhkA3 ALA 86 HA -0.02 0.16 0.71 -0.75 4.34 4.43 2dhkA3 ALA 86 HB3 0.08 -0.01 0.06 -0.04 1.41 1.50 2dhkA3 ALA 87 H 0.05 0.04 0.17 -0.55 8.40 8.12 2dhkA3 ALA 87 HA -0.03 0.12 0.48 -0.75 4.34 4.16 2dhkA3 ALA 87 HB3 0.05 -0.03 0.18 -0.04 1.41 1.56 2dhkA3 THR 88 H 0.03 -0.09 0.15 -0.55 8.28 7.83 2dhkA3 THR 88 HA -0.02 0.51 1.04 -0.75 4.39 5.17 2dhkA3 THR 88 HB 0.00 -0.06 0.26 -0.04 4.32 4.48 2dhkA3 THR 88 HG23 0.00 0.04 -0.03 -0.04 1.22 1.19 2dhkA3 LYS 89 H 0.00 0.21 0.17 -0.55 8.42 8.25 2dhkA3 LYS 89 HA 0.01 0.12 0.30 -0.75 4.32 4.00 2dhkA3 LYS 89 HB2 -0.00 0.34 -0.01 -0.04 1.87 2.15 2dhkA3 LYS 89 HB3 0.00 -0.08 0.11 -0.04 1.79 1.79 2dhkA3 LYS 89 HG2 0.00 0.01 -0.09 -0.04 1.46 1.35 2dhkA3 LYS 89 HG3 0.01 -0.07 -0.25 -0.04 1.46 1.10 2dhkA3 LYS 89 HD2 0.01 0.04 -0.15 -0.04 1.69 1.55 2dhkA3 LYS 89 HD3 0.00 -0.01 -0.28 -0.04 1.68 1.36 2dhkA3 LYS 89 HE2 0.01 -0.03 -0.09 -0.04 2.99 2.84 2dhkA3 LYS 89 HE3 0.01 -0.04 -0.14 -0.04 2.99 2.78 2dhkA3 GLN 90 H 0.01 0.13 -0.03 -0.55 8.47 8.03 2dhkA3 GLN 90 HA 0.02 0.14 0.41 -0.75 4.36 4.17 2dhkA3 GLN 90 HB2 0.01 0.01 0.09 -0.04 2.15 2.22 2dhkA3 GLN 90 HB3 0.01 0.02 -0.05 -0.04 2.02 1.96 2dhkA3 GLN 90 HG2 0.01 0.00 0.09 -0.04 2.40 2.47 2dhkA3 GLN 90 HG3 0.00 0.03 0.03 -0.04 2.39 2.41 2dhkA3 GLN 90 HE21 -0.01 0.01 0.00 -0.04 6.97 6.93 2dhkA3 GLN 90 HE22 -0.02 0.02 -0.00 -0.04 7.69 7.65 2dhkA3 ALA 91 H 0.05 0.06 -0.76 -0.55 8.40 7.20 2dhkA3 ALA 91 HA 0.13 0.15 0.46 -0.75 4.34 4.32 2dhkA3 ALA 91 HB3 0.11 0.10 0.14 -0.04 1.41 1.71 2dhkA3 MET 92 H 0.07 0.43 0.00 -0.55 8.47 8.42 2dhkA3 MET 92 HA -0.06 0.03 0.33 -0.75 4.52 4.07 2dhkA3 MET 92 HB2 -0.12 0.01 -0.13 -0.04 2.15 1.86 2dhkA3 MET 92 HB3 0.09 0.02 -0.01 -0.04 2.03 2.09 2dhkA3 MET 92 HG2 0.06 -0.09 -0.03 -0.04 2.63 2.53 2dhkA3 MET 92 HG3 0.04 0.13 0.13 -0.04 2.56 2.82 2dhkA3 MET 92 HE3 0.04 0.01 -0.02 -0.04 2.10 2.09 2dhkA3 LEU 93 H 0.03 0.37 -0.35 -0.55 8.37 7.88 2dhkA3 LEU 93 HA -0.01 0.01 0.26 -0.75 4.35 3.86 2dhkA3 LEU 93 HB2 0.04 0.08 -0.00 -0.04 1.64 1.72 2dhkA3 LEU 93 HB3 0.02 0.01 -0.03 -0.04 1.64 1.59 2dhkA3 LEU 93 HG 0.02 0.15 0.05 -0.04 1.64 1.82 2dhkA3 LEU 93 HD13 0.01 -0.02 -0.12 -0.04 0.93 0.77 2dhkA3 LEU 93 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.82 2dhkA3 TYR 94 H 0.15 0.38 -0.62 -0.55 8.29 7.64 2dhkA3 TYR 94 HA -0.09 0.04 0.49 -0.75 4.56 4.25 2dhkA3 TYR 94 HB2 -0.06 0.00 0.13 -0.04 3.06 3.09 2dhkA3 TYR 94 HB3 -0.03 0.26 0.21 -0.04 2.98 3.37 2dhkA3 TYR 94 HD2 -0.20 -0.00 0.02 -0.04 7.15 6.93 2dhkA3 TYR 94 HE2 -0.32 0.02 0.02 -0.04 6.85 6.53 2dhkA3 TRP 95 H 0.09 0.34 -0.08 -0.55 7.97 7.77 2dhkA3 TRP 95 HA -0.57 0.03 0.45 -0.75 4.62 3.78 2dhkA3 TRP 95 HB2 -0.50 0.05 0.16 -0.04 3.23 2.89 2dhkA3 TRP 95 HB3 -0.62 -0.01 -0.12 -0.04 3.23 2.44 2dhkA3 TRP 95 HD1 -0.04 0.05 -0.13 -0.04 7.22 7.06 2dhkA3 TRP 95 HE1 0.05 -0.01 -0.11 -0.04 10.20 10.09 2dhkA3 TRP 95 HE3 -0.35 -0.02 -0.13 -0.04 7.59 7.05 2dhkA3 TRP 95 HZ2 -0.09 -0.01 -0.55 -0.04 7.44 6.75 2dhkA3 TRP 95 HZ3 -0.10 -0.02 -0.19 -0.04 7.13 6.78 2dhkA3 TRP 95 HH2 -0.11 0.00 -0.34 -0.04 7.19 6.70 2dhkA3 LEU 96 H -0.16 0.64 -0.03 -0.55 8.37 8.28 2dhkA3 LEU 96 HA -0.18 0.00 0.25 -0.75 4.35 3.67 2dhkA3 LEU 96 HB2 -0.03 0.06 -0.06 -0.04 1.64 1.57 2dhkA3 LEU 96 HB3 0.06 0.03 -0.09 -0.04 1.64 1.60 2dhkA3 LEU 96 HG -0.23 0.17 -0.17 -0.04 1.64 1.36 2dhkA3 LEU 96 HD13 0.01 -0.01 -0.23 -0.04 0.93 0.66 2dhkA3 LEU 96 HD23 -0.29 -0.00 -0.15 -0.04 0.89 0.41 2dhkA3 GLN 97 H -0.11 0.33 -0.47 -0.55 8.47 7.68 2dhkA3 GLN 97 HA -0.05 0.05 0.42 -0.75 4.36 4.03 2dhkA3 GLN 97 HB2 -0.05 0.03 0.12 -0.04 2.15 2.20 2dhkA3 GLN 97 HB3 -0.10 0.05 0.20 -0.04 2.02 2.13 2dhkA3 GLN 97 HG2 -0.06 -0.02 -0.01 -0.04 2.40 2.28 2dhkA3 GLN 97 HG3 -0.11 -0.01 -0.30 -0.04 2.39 1.93 2dhkA3 GLN 97 HE21 -0.08 -0.00 -0.02 -0.04 6.97 6.82 2dhkA3 GLN 97 HE22 -0.10 -0.00 -0.01 -0.04 7.69 7.53 2dhkA3 GLN 98 H -0.32 0.54 0.02 -0.55 8.47 8.16 2dhkA3 GLN 98 HA -0.20 -0.01 0.42 -0.75 4.36 3.82 2dhkA3 GLN 98 HB2 -0.81 0.17 0.27 -0.04 2.15 1.73 2dhkA3 GLN 98 HB3 -0.48 -0.04 0.00 -0.04 2.02 1.46 2dhkA3 GLN 98 HG2 -0.41 0.06 0.14 -0.04 2.40 2.15 2dhkA3 GLN 98 HG3 -0.47 -0.00 0.06 -0.04 2.39 1.93 2dhkA3 GLN 98 HE21 -0.06 -0.03 0.03 -0.04 6.97 6.87 2dhkA3 GLN 98 HE22 -0.13 0.06 0.02 -0.04 7.69 7.61 2dhkA3 LEU 99 H -0.33 0.61 -0.01 -0.55 8.37 8.09 2dhkA3 LEU 99 HA -0.20 -0.08 0.27 -0.75 4.35 3.59 2dhkA3 LEU 99 HB2 -0.45 0.17 0.00 -0.04 1.64 1.32 2dhkA3 LEU 99 HB3 -0.79 -0.05 -0.09 -0.04 1.64 0.67 2dhkA3 LEU 99 HG -0.07 0.04 0.00 -0.04 1.64 1.56 2dhkA3 LEU 99 HD13 -0.64 -0.04 -0.29 -0.04 0.93 -0.09 2dhkA3 LEU 99 HD23 0.06 -0.03 -0.07 -0.04 0.89 0.82 2dhkA3 GLN 100 H 0.08 0.34 -0.81 -0.55 8.47 7.53 2dhkA3 GLN 100 HA 0.33 0.00 0.53 -0.75 4.36 4.46 2dhkA3 GLN 100 HB2 0.07 0.37 0.26 -0.04 2.15 2.81 2dhkA3 GLN 100 HB3 0.11 -0.10 0.03 -0.04 2.02 2.03 2dhkA3 GLN 100 HG2 0.15 -0.05 0.10 -0.04 2.40 2.56 2dhkA3 GLN 100 HG3 0.33 0.12 0.11 -0.04 2.39 2.90 2dhkA3 GLN 100 HE21 0.05 0.16 0.07 -0.04 6.97 7.21 2dhkA3 GLN 100 HE22 0.00 -0.08 0.01 -0.04 7.69 7.59 2dhkA3 MET 101 H 0.00 0.43 0.17 -0.55 8.47 8.52 2dhkA3 MET 101 HA 0.24 -0.03 0.34 -0.75 4.52 4.31 2dhkA3 MET 101 HB2 -0.06 0.18 0.23 -0.04 2.15 2.46 2dhkA3 MET 101 HB3 0.07 -0.05 -0.02 -0.04 2.03 1.99 2dhkA3 MET 101 HG2 -0.08 -0.05 0.05 -0.04 2.63 2.51 2dhkA3 MET 101 HG3 -0.12 -0.02 0.06 -0.04 2.56 2.43 2dhkA3 MET 101 HE3 -0.38 -0.04 -0.02 -0.04 2.10 1.63 2dhkA3 LYS 102 H -0.02 0.30 -0.38 -0.55 8.42 7.76 2dhkA3 LYS 102 HA 0.07 -0.01 0.36 -0.75 4.32 3.98 2dhkA3 LYS 102 HB2 -0.08 0.12 0.04 -0.04 1.87 1.91 2dhkA3 LYS 102 HB3 -0.02 -0.05 -0.03 -0.04 1.79 1.65 2dhkA3 LYS 102 HG2 -0.36 0.06 -0.07 -0.04 1.46 1.04 2dhkA3 LYS 102 HG3 -1.43 -0.05 -0.07 -0.04 1.46 -0.14 2dhkA3 LYS 102 HD2 -0.29 -0.03 -0.04 -0.04 1.69 1.29 2dhkA3 LYS 102 HD3 -0.12 0.00 -0.06 -0.04 1.68 1.46 2dhkA3 LYS 102 HE2 -0.60 -0.02 -0.06 -0.04 2.99 2.28 2dhkA3 LYS 102 HE3 -0.11 -0.06 -0.07 -0.04 2.99 2.71 2dhkA3 ARG 103 H 0.19 0.30 -0.07 -0.55 8.46 8.33 2dhkA3 ARG 103 HA 0.17 0.00 0.46 -0.75 4.34 4.22 2dhkA3 ARG 103 HB2 0.22 -0.07 -0.05 -0.04 1.90 1.96 2dhkA3 ARG 103 HB3 0.26 -0.00 0.27 -0.04 1.80 2.29 2dhkA3 ARG 103 HG2 0.37 -0.04 -0.32 -0.04 1.67 1.64 2dhkA3 ARG 103 HG3 0.21 0.00 0.04 -0.04 1.67 1.88 2dhkA3 ARG 103 HD2 0.10 0.23 0.02 -0.04 3.22 3.53 2dhkA3 ARG 103 HD3 0.12 -0.10 0.07 -0.04 3.22 3.27 2dhkA3 TRP 104 H 0.40 0.46 0.14 -0.55 7.97 8.43 2dhkA3 TRP 104 HA 0.24 -0.01 0.33 -0.75 4.62 4.43 2dhkA3 TRP 104 HB2 0.07 -0.04 0.04 -0.04 3.23 3.26 2dhkA3 TRP 104 HB3 0.07 0.07 -0.14 -0.04 3.23 3.18 2dhkA3 TRP 104 HD1 0.02 -0.01 -0.02 -0.04 7.22 7.17 2dhkA3 TRP 104 HE1 0.01 -0.01 -0.05 -0.04 10.20 10.11 2dhkA3 TRP 104 HE3 0.03 0.19 0.08 -0.04 7.59 7.85 2dhkA3 TRP 104 HZ2 0.01 -0.01 -0.03 -0.04 7.44 7.36 2dhkA3 TRP 104 HZ3 0.01 -0.02 0.01 -0.04 7.13 7.09 2dhkA3 TRP 104 HH2 0.01 -0.02 -0.02 -0.04 7.19 7.12 2dhkA3 GLU 105 H 0.38 0.50 -0.46 -0.55 8.60 8.48 2dhkA3 GLU 105 HA -1.29 -0.08 0.39 -0.75 4.29 2.56 2dhkA3 GLU 105 HB2 0.11 0.29 0.20 -0.04 2.09 2.64 2dhkA3 GLU 105 HB3 -0.07 -0.06 0.01 -0.04 1.99 1.82 2dhkA3 GLU 105 HG2 -0.10 -0.10 0.06 -0.04 2.34 2.17 2dhkA3 GLU 105 HG3 0.63 0.14 0.10 -0.04 2.34 3.16 2dhkA3 PHE 106 H 0.07 0.43 0.01 -0.55 8.34 8.29 2dhkA3 PHE 106 HA -0.14 -0.03 0.36 -0.75 4.62 4.06 2dhkA3 PHE 106 HB2 -0.09 -0.08 0.16 -0.04 3.15 3.09 2dhkA3 PHE 106 HB3 -0.20 0.19 0.26 -0.04 3.06 3.27 2dhkA3 PHE 106 HD2 -0.38 0.02 0.00 -0.04 7.28 6.87 2dhkA3 PHE 106 HE2 -0.15 -0.04 -0.04 -0.04 7.38 7.12 2dhkA3 PHE 106 HZ -0.06 -0.06 -0.03 -0.04 7.32 7.13 2dhkA3 HIS 107 H -0.31 0.32 -0.31 -0.55 8.41 7.56 2dhkA3 HIS 107 HA -0.73 -0.02 0.39 -0.75 4.63 3.52 2dhkA3 HIS 107 HB2 -0.26 0.18 0.15 -0.04 3.26 3.29 2dhkA3 HIS 107 HB3 -0.22 -0.09 0.03 -0.04 3.20 2.87 2dhkA3 HIS 107 HD2 0.09 -0.09 -0.17 -0.04 6.97 6.76 2dhkA3 HIS 107 HE1 0.13 -0.05 0.01 -0.04 7.75 7.80 2dhkA3 ASN 108 H -0.52 0.40 -0.13 -0.55 8.53 7.72 2dhkA3 ASN 108 HA -0.26 -0.05 0.53 -0.75 4.76 4.22 2dhkA3 ASN 108 HB2 -0.86 0.09 0.27 -0.04 2.88 2.34 2dhkA3 ASN 108 HB3 -0.38 -0.10 0.01 -0.04 2.79 2.28 2dhkA3 ASN 108 HD21 -0.94 0.40 0.08 -0.04 7.03 6.52 2dhkA3 ASN 108 HD22 -0.71 -0.14 -0.05 -0.04 7.74 6.79 2dhkA3 SER 109 H -0.32 0.55 0.14 -0.55 8.46 8.29 2dhkA3 SER 109 HA -0.12 -0.07 0.40 -0.75 4.49 3.95 2dhkA3 SER 109 HB2 -0.05 0.00 0.06 -0.04 3.95 3.92 2dhkA3 SER 109 HB3 -0.11 -0.14 0.08 -0.04 3.93 3.72 2dhkA3 PRO 110 HA -0.07 0.10 0.48 -0.51 4.44 4.44 2dhkA3 PRO 110 HB2 -0.02 0.09 0.06 -0.04 2.28 2.36 2dhkA3 PRO 110 HB3 -0.04 -0.04 0.16 -0.04 2.02 2.05 2dhkA3 PRO 110 HG2 -0.02 0.03 0.10 -0.04 2.03 2.09 2dhkA3 PRO 110 HG3 -0.03 -0.05 0.11 -0.04 2.03 2.02 2dhkA3 PRO 110 HD2 -0.05 0.00 0.24 -0.04 3.68 3.83 2dhkA3 PRO 110 HD3 -0.06 0.11 0.23 -0.04 3.65 3.88 2dhkA3 PRO 111 HA 0.06 0.11 0.41 -0.51 4.44 4.51 2dhkA3 PRO 111 HB2 0.03 -0.04 0.08 -0.04 2.28 2.31 2dhkA3 PRO 111 HB3 0.04 0.05 0.13 -0.04 2.02 2.20 2dhkA3 PRO 111 HG2 -0.00 -0.02 -0.01 -0.04 2.03 1.95 2dhkA3 PRO 111 HG3 -0.01 0.02 0.07 -0.04 2.03 2.07 2dhkA3 PRO 111 HD2 -0.03 0.03 0.22 -0.04 3.68 3.86 2dhkA3 PRO 111 HD3 -0.06 0.23 0.21 -0.04 3.65 3.99 2dhkA3 ALA 112 H 0.04 0.19 0.18 -0.55 8.40 8.27 2dhkA3 ALA 112 HA 0.01 0.15 0.61 -0.75 4.34 4.36 2dhkA3 ALA 112 HB3 0.02 0.01 -0.10 -0.04 1.41 1.29 2dhkA3 PRO 113 HA 0.01 0.05 0.48 -0.51 4.44 4.47 2dhkA3 PRO 113 HB2 0.01 0.05 0.15 -0.04 2.28 2.45 2dhkA3 PRO 113 HB3 0.01 -0.00 0.12 -0.04 2.02 2.11 2dhkA3 PRO 113 HG2 0.01 0.02 0.14 -0.04 2.03 2.16 2dhkA3 PRO 113 HG3 0.01 0.02 0.10 -0.04 2.03 2.11 2dhkA3 PRO 113 HD2 0.01 0.12 0.18 -0.04 3.68 3.94 2dhkA3 PRO 113 HD3 0.01 0.13 0.14 -0.04 3.65 3.89 2dhkA3 SER 114 H 0.01 0.22 0.34 -0.55 8.46 8.48 2dhkA3 SER 114 HA 0.01 0.07 0.47 -0.75 4.49 4.29 2dhkA3 SER 114 HB2 0.00 -0.08 0.14 -0.04 3.95 3.97 2dhkA3 SER 114 HB3 0.01 0.06 0.13 -0.04 3.93 4.09 2dhkA3 GLY 115 H 0.00 0.06 0.08 -0.55 8.43 8.02 2dhkA3 GLY 115 HA2 0.00 0.22 0.82 -0.51 4.01 4.54 2dhkA3 GLY 115 HA3 0.00 0.02 0.33 -0.51 4.01 3.86 2dhkA3 PRO 116 HA 0.00 0.07 0.46 -0.51 4.44 4.46 2dhkA3 PRO 116 HB2 0.00 0.04 0.11 -0.04 2.28 2.40 2dhkA3 PRO 116 HB3 0.00 0.01 0.12 -0.04 2.02 2.11 2dhkA3 PRO 116 HG2 0.00 0.02 0.15 -0.04 2.03 2.16 2dhkA3 PRO 116 HG3 0.00 0.03 0.10 -0.04 2.03 2.12 2dhkA3 PRO 116 HD2 0.00 0.08 0.18 -0.04 3.68 3.89 2dhkA3 PRO 116 HD3 0.00 0.13 0.17 -0.04 3.65 3.92 2dhkA3 SER 117 H 0.00 0.21 0.27 -0.55 8.46 8.40 2dhkA3 SER 117 HA -0.00 0.08 0.58 -0.75 4.49 4.40 2dhkA3 SER 117 HB2 -0.00 0.02 0.06 -0.04 3.95 3.99 2dhkA3 SER 117 HB3 -0.00 0.00 0.12 -0.04 3.93 4.01 2dhkA3 SER 118 H -0.00 0.10 0.16 -0.55 8.46 8.17 2dhkA3 SER 118 HA 0.00 0.17 0.78 -0.75 4.49 4.68 2dhkA3 SER 118 HB2 0.00 -0.00 0.08 -0.04 3.95 3.99 2dhkA3 SER 118 HB3 0.00 -0.04 0.03 -0.04 3.93 3.88 2dhkA3 GLY 119 H 0.00 0.10 0.06 -0.55 8.43 8.04 2dhkA3 GLY 119 HA2 -0.00 0.04 0.15 -0.51 4.01 3.68 2dhkA3 GLY 119 HA3 -0.00 0.26 0.66 -0.51 4.01 4.42