============================================================================= 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 9.126 4.383 8.575 -99.200 -91.000 PHE 17 1.000 12.971 -11.155 -2.122 -99.200 -91.000 TRP 26 1.040 12.728 -9.591 2.994 -99.200 -91.000 TRP6 26 1.020 10.591 -9.207 2.072 -99.200 -91.000 TRP 30 1.040 7.120 7.140 4.849 -99.200 -91.000 TRP6 30 1.020 5.879 6.437 6.728 -99.200 -91.000 PHE 31 1.000 6.456 0.570 0.706 -99.200 -91.000 PHE 32 1.000 3.604 9.079 0.772 -99.200 -91.000 TYR 33 0.840 -4.654 6.052 -0.337 -99.200 -91.000 TYR 41 0.840 1.838 8.785 -5.099 -99.200 -91.000 TYR 42 0.840 7.979 2.590 -3.172 -99.200 -91.000 PHE 62 1.000 -4.200 -4.198 -1.616 -99.200 -91.000 PHE 73 1.000 2.433 -6.313 2.745 -99.200 -91.000 TYR 94 0.840 -3.582 -0.562 9.755 -99.200 -91.000 TRP 95 1.040 0.537 -1.628 6.120 -99.200 -91.000 TRP6 95 1.020 0.702 0.244 4.694 -99.200 -91.000 TRP 104 1.040 -15.683 -1.725 -0.490 -99.200 -91.000 TRP6 104 1.020 -16.092 -0.008 1.075 -99.200 -91.000 PHE 106 1.000 -12.697 4.071 -8.710 -99.200 -91.000 HIS 107 0.900 -13.462 -0.962 -7.714 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dhkA1 GLY 1 HA2 0.01 -0.03 0.17 -0.51 4.01 3.65 2dhkA1 GLY 1 HA3 0.01 -0.09 0.22 -0.51 4.01 3.64 2dhkA1 SER 2 H 0.01 0.13 0.12 -0.55 8.46 8.16 2dhkA1 SER 2 HA 0.01 0.21 0.96 -0.75 4.49 4.90 2dhkA1 SER 2 HB2 0.01 -0.03 0.04 -0.04 3.95 3.93 2dhkA1 SER 2 HB3 0.01 -0.00 0.01 -0.04 3.93 3.91 2dhkA1 SER 3 H 0.01 0.28 0.19 -0.55 8.46 8.39 2dhkA1 SER 3 HA 0.00 0.10 0.45 -0.75 4.49 4.29 2dhkA1 SER 3 HB2 0.00 0.11 -0.42 -0.04 3.95 3.60 2dhkA1 SER 3 HB3 0.00 -0.00 -0.11 -0.04 3.93 3.78 2dhkA1 GLY 4 H 0.00 0.17 0.09 -0.55 8.43 8.15 2dhkA1 GLY 4 HA2 0.00 0.02 0.35 -0.51 4.01 3.87 2dhkA1 GLY 4 HA3 0.00 0.16 0.87 -0.51 4.01 4.53 2dhkA1 SER 5 H 0.00 0.29 0.16 -0.55 8.46 8.37 2dhkA1 SER 5 HA 0.01 0.15 0.84 -0.75 4.49 4.73 2dhkA1 SER 5 HB2 0.01 -0.01 -0.01 -0.04 3.95 3.89 2dhkA1 SER 5 HB3 0.01 0.08 0.00 -0.04 3.93 3.98 2dhkA1 SER 6 H 0.01 0.16 0.12 -0.55 8.46 8.19 2dhkA1 SER 6 HA 0.01 0.15 0.79 -0.75 4.49 4.69 2dhkA1 SER 6 HB2 0.01 0.02 0.05 -0.04 3.95 3.99 2dhkA1 SER 6 HB3 0.01 -0.02 0.05 -0.04 3.93 3.93 2dhkA1 GLY 7 H 0.02 0.10 0.15 -0.55 8.43 8.15 2dhkA1 GLY 7 HA2 0.03 0.01 0.33 -0.51 4.01 3.86 2dhkA1 GLY 7 HA3 0.02 0.21 0.79 -0.51 4.01 4.53 2dhkA1 LYS 8 H 0.02 0.05 0.06 -0.55 8.42 7.99 2dhkA1 LYS 8 HA 0.02 0.21 0.65 -0.75 4.32 4.44 2dhkA1 LYS 8 HB2 0.01 -0.05 0.15 -0.04 1.87 1.94 2dhkA1 LYS 8 HB3 0.01 0.05 0.21 -0.04 1.79 2.02 2dhkA1 LYS 8 HG2 0.01 0.03 -0.06 -0.04 1.46 1.40 2dhkA1 LYS 8 HG3 0.01 0.02 -0.08 -0.04 1.46 1.37 2dhkA1 LYS 8 HD2 0.00 0.04 0.05 -0.04 1.69 1.74 2dhkA1 LYS 8 HD3 0.00 -0.02 0.06 -0.04 1.68 1.68 2dhkA1 LYS 8 HE2 0.00 0.02 0.04 -0.04 2.99 3.01 2dhkA1 LYS 8 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.95 2dhkA1 LYS 9 H 0.04 0.17 -0.72 -0.55 8.42 7.36 2dhkA1 LYS 9 HA 0.04 0.02 0.26 -0.75 4.32 3.88 2dhkA1 LYS 9 HB2 0.12 -0.01 0.04 -0.04 1.87 1.98 2dhkA1 LYS 9 HB3 0.08 -0.02 0.03 -0.04 1.79 1.83 2dhkA1 LYS 9 HG2 0.07 0.10 -0.04 -0.04 1.46 1.55 2dhkA1 LYS 9 HG3 0.10 -0.02 -0.29 -0.04 1.46 1.21 2dhkA1 LYS 9 HD2 0.15 -0.01 -0.10 -0.04 1.69 1.69 2dhkA1 LYS 9 HD3 0.13 0.03 -0.08 -0.04 1.68 1.72 2dhkA1 LYS 9 HE2 0.06 0.04 -0.01 -0.04 2.99 3.03 2dhkA1 LYS 9 HE3 0.05 0.01 -0.03 -0.04 2.99 2.98 2dhkA1 LEU 10 H 0.05 0.11 0.09 -0.55 8.37 8.08 2dhkA1 LEU 10 HA -0.12 0.24 0.95 -0.75 4.35 4.66 2dhkA1 LEU 10 HB2 -0.27 0.09 0.00 -0.04 1.64 1.41 2dhkA1 LEU 10 HB3 -0.17 -0.07 0.16 -0.04 1.64 1.53 2dhkA1 LEU 10 HG -0.47 -0.05 -0.27 -0.04 1.64 0.82 2dhkA1 LEU 10 HD13 -1.05 0.02 -0.08 -0.04 0.93 -0.21 2dhkA1 LEU 10 HD23 -0.30 -0.01 -0.09 -0.04 0.89 0.45 2dhkA1 CYS 11 H -0.03 0.33 0.14 -0.55 8.50 8.39 2dhkA1 CYS 11 HA 0.06 0.16 0.88 -0.75 4.58 4.93 2dhkA1 CYS 11 HB2 -0.01 0.05 0.15 -0.04 2.97 3.11 2dhkA1 CYS 11 HB3 0.23 -0.01 -0.13 -0.04 2.97 3.01 2dhkA1 GLY 12 H -0.52 0.70 0.33 -0.55 8.43 8.40 2dhkA1 GLY 12 HA2 0.52 -0.01 0.40 -0.51 4.01 4.41 2dhkA1 GLY 12 HA3 0.65 0.09 0.43 -0.51 4.01 4.67 2dhkA1 TYR 13 H 0.64 0.12 0.18 -0.55 8.29 8.68 2dhkA1 TYR 13 HA 0.48 0.10 0.90 -0.75 4.56 5.29 2dhkA1 TYR 13 HB2 0.32 -0.05 0.18 -0.04 3.06 3.47 2dhkA1 TYR 13 HB3 0.30 0.09 -0.01 -0.04 2.98 3.32 2dhkA1 TYR 13 HD2 0.43 0.06 -0.12 -0.04 7.15 7.48 2dhkA1 TYR 13 HE2 0.04 0.01 -0.01 -0.04 6.85 6.84 2dhkA1 LEU 14 H 0.41 0.60 0.43 -0.55 8.37 9.26 2dhkA1 LEU 14 HA 0.01 0.23 0.96 -0.75 4.35 4.80 2dhkA1 LEU 14 HB2 -0.73 0.02 -0.04 -0.04 1.64 0.85 2dhkA1 LEU 14 HB3 -0.43 -0.07 0.05 -0.04 1.64 1.14 2dhkA1 LEU 14 HG -0.58 0.01 -0.45 -0.04 1.64 0.58 2dhkA1 LEU 14 HD13 -1.44 -0.02 -0.19 -0.04 0.93 -0.76 2dhkA1 LEU 14 HD23 -0.44 0.04 -0.20 -0.04 0.89 0.25 2dhkA1 SER 15 H -0.07 0.34 0.27 -0.55 8.46 8.45 2dhkA1 SER 15 HA 0.23 0.37 1.05 -0.75 4.49 5.38 2dhkA1 SER 15 HB2 -0.11 0.06 0.11 -0.04 3.95 3.97 2dhkA1 SER 15 HB3 0.36 -0.05 -0.08 -0.04 3.93 4.12 2dhkA1 LYS 16 H 0.26 0.50 0.32 -0.55 8.42 8.94 2dhkA1 LYS 16 HA 0.12 0.23 0.89 -0.75 4.32 4.81 2dhkA1 LYS 16 HB2 0.16 -0.04 0.07 -0.04 1.87 2.01 2dhkA1 LYS 16 HB3 0.06 0.02 0.10 -0.04 1.79 1.94 2dhkA1 LYS 16 HG2 -0.05 0.22 -0.01 -0.04 1.46 1.58 2dhkA1 LYS 16 HG3 -0.02 -0.09 0.01 -0.04 1.46 1.32 2dhkA1 LYS 16 HD2 -0.11 -0.04 -0.07 -0.04 1.69 1.43 2dhkA1 LYS 16 HD3 0.00 0.06 -0.05 -0.04 1.68 1.65 2dhkA1 LYS 16 HE2 -0.10 -0.09 -0.07 -0.04 2.99 2.69 2dhkA1 LYS 16 HE3 0.00 0.01 -0.08 -0.04 2.99 2.88 2dhkA1 PHE 17 H -0.11 0.42 0.32 -0.55 8.34 8.42 2dhkA1 PHE 17 HA -1.08 0.09 0.44 -0.75 4.62 3.31 2dhkA1 PHE 17 HB2 -2.07 -0.02 0.05 -0.04 3.15 1.06 2dhkA1 PHE 17 HB3 -0.60 0.04 0.08 -0.04 3.06 2.54 2dhkA1 PHE 17 HD2 -1.02 0.04 -0.08 -0.04 7.28 6.18 2dhkA1 PHE 17 HE2 -0.26 0.02 -0.03 -0.04 7.38 7.06 2dhkA1 PHE 17 HZ -0.16 0.02 -0.02 -0.04 7.32 7.12 2dhkA1 GLY 18 H -2.01 -0.07 0.17 -0.55 8.43 5.97 2dhkA1 GLY 18 HA2 -0.47 0.11 0.46 -0.51 4.01 3.60 2dhkA1 GLY 18 HA3 -0.91 -0.09 0.45 -0.51 4.01 2.96 2dhkA1 GLY 19 H -0.22 0.19 0.11 -0.55 8.43 7.96 2dhkA1 GLY 19 HA2 -0.15 -0.01 0.57 -0.51 4.01 3.91 2dhkA1 GLY 19 HA3 -0.12 0.09 0.32 -0.51 4.01 3.79 2dhkA1 LYS 20 H -0.08 0.14 0.11 -0.55 8.42 8.04 2dhkA1 LYS 20 HA -0.04 0.02 0.34 -0.75 4.32 3.88 2dhkA1 LYS 20 HB2 -0.02 0.19 0.19 -0.04 1.87 2.18 2dhkA1 LYS 20 HB3 -0.02 -0.01 0.17 -0.04 1.79 1.89 2dhkA1 LYS 20 HG2 -0.03 -0.14 -0.29 -0.04 1.46 0.96 2dhkA1 LYS 20 HG3 -0.01 0.03 -0.13 -0.04 1.46 1.32 2dhkA1 LYS 20 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.64 2dhkA1 LYS 20 HD3 -0.02 0.01 0.02 -0.04 1.68 1.66 2dhkA1 LYS 20 HE2 -0.04 -0.05 0.10 -0.04 2.99 2.96 2dhkA1 LYS 20 HE3 -0.03 0.01 0.02 -0.04 2.99 2.96 2dhkA1 GLY 21 H -0.08 0.11 -0.07 -0.55 8.43 7.84 2dhkA1 GLY 21 HA2 -0.04 0.17 0.66 -0.51 4.01 4.28 2dhkA1 GLY 21 HA3 -0.07 0.05 0.21 -0.51 4.01 3.69 2dhkA1 PRO 22 HA -0.04 0.08 0.44 -0.51 4.44 4.42 2dhkA1 PRO 22 HB2 -0.03 0.03 -0.02 -0.04 2.28 2.22 2dhkA1 PRO 22 HB3 -0.03 0.03 0.10 -0.04 2.02 2.08 2dhkA1 PRO 22 HG2 -0.03 -0.01 0.09 -0.04 2.03 2.04 2dhkA1 PRO 22 HG3 -0.02 0.06 0.08 -0.04 2.03 2.10 2dhkA1 PRO 22 HD2 -0.04 0.13 0.22 -0.04 3.68 3.95 2dhkA1 PRO 22 HD3 -0.03 0.16 0.18 -0.04 3.65 3.91 2dhkA1 ILE 23 H -0.06 0.12 -0.09 -0.55 8.25 7.67 2dhkA1 ILE 23 HA -0.07 0.22 0.87 -0.75 4.18 4.45 2dhkA1 ILE 23 HB -0.05 -0.01 0.12 -0.04 1.89 1.91 2dhkA1 ILE 23 HG12 -0.08 0.09 -0.52 -0.04 1.49 0.94 2dhkA1 ILE 23 HG13 -0.03 0.01 -0.11 -0.04 1.21 1.03 2dhkA1 ILE 23 HG23 -0.03 -0.01 -0.16 -0.04 0.93 0.69 2dhkA1 ILE 23 HD13 -0.05 -0.02 -0.10 -0.04 0.88 0.67 2dhkA1 ARG 24 H -0.11 0.17 0.15 -0.55 8.46 8.12 2dhkA1 ARG 24 HA -0.38 0.14 0.96 -0.75 4.34 4.31 2dhkA1 ARG 24 HB2 -0.63 -0.03 0.11 -0.04 1.90 1.30 2dhkA1 ARG 24 HB3 -0.24 0.05 -0.03 -0.04 1.80 1.54 2dhkA1 ARG 24 HG2 -0.08 0.01 0.06 -0.04 1.67 1.62 2dhkA1 ARG 24 HG3 -0.09 0.01 -0.16 -0.04 1.67 1.39 2dhkA1 ARG 24 HD2 0.07 -0.02 -0.03 -0.04 3.22 3.20 2dhkA1 ARG 24 HD3 0.01 0.03 -0.01 -0.04 3.22 3.20 2dhkA1 GLY 25 H -0.65 0.08 0.27 -0.55 8.43 7.59 2dhkA1 GLY 25 HA2 -0.05 0.00 0.34 -0.51 4.01 3.78 2dhkA1 GLY 25 HA3 -0.05 0.20 0.56 -0.51 4.01 4.21 2dhkA1 TRP 26 H 0.25 0.11 0.14 -0.55 7.97 7.92 2dhkA1 TRP 26 HA 0.10 0.43 0.65 -0.75 4.62 5.05 2dhkA1 TRP 26 HB2 0.06 -0.02 0.05 -0.04 3.23 3.28 2dhkA1 TRP 26 HB3 0.05 -0.00 -0.11 -0.04 3.23 3.13 2dhkA1 TRP 26 HD1 0.08 0.00 0.01 -0.04 7.22 7.27 2dhkA1 TRP 26 HE1 -0.09 -0.00 -0.05 -0.04 10.20 10.01 2dhkA1 TRP 26 HE3 0.01 -0.05 -0.70 -0.04 7.59 6.81 2dhkA1 TRP 26 HZ2 -0.33 -0.04 -0.08 -0.04 7.44 6.95 2dhkA1 TRP 26 HZ3 -0.17 0.17 0.03 -0.04 7.13 7.13 2dhkA1 TRP 26 HH2 -0.23 -0.02 -0.17 -0.04 7.19 6.73 2dhkA1 LYS 27 H 0.29 0.36 0.23 -0.55 8.42 8.74 2dhkA1 LYS 27 HA 0.15 0.12 0.87 -0.75 4.32 4.71 2dhkA1 LYS 27 HB2 0.10 0.03 -0.04 -0.04 1.87 1.92 2dhkA1 LYS 27 HB3 0.08 0.04 -0.19 -0.04 1.79 1.68 2dhkA1 LYS 27 HG2 0.07 0.25 0.08 -0.04 1.46 1.81 2dhkA1 LYS 27 HG3 0.14 -0.13 0.05 -0.04 1.46 1.48 2dhkA1 LYS 27 HD2 0.09 -0.01 -0.09 -0.04 1.69 1.63 2dhkA1 LYS 27 HD3 0.04 -0.00 -0.09 -0.04 1.68 1.59 2dhkA1 LYS 27 HE2 0.06 -0.08 -0.04 -0.04 2.99 2.89 2dhkA1 LYS 27 HE3 0.05 0.00 -0.05 -0.04 2.99 2.95 2dhkA1 SER 28 H 0.14 0.14 0.11 -0.55 8.46 8.31 2dhkA1 SER 28 HA 0.21 0.12 0.52 -0.75 4.49 4.58 2dhkA1 SER 28 HB2 0.15 0.02 0.04 -0.04 3.95 4.11 2dhkA1 SER 28 HB3 0.11 -0.02 0.11 -0.04 3.93 4.08 2dhkA1 ARG 29 H 0.32 0.72 0.60 -0.55 8.46 9.54 2dhkA1 ARG 29 HA 0.27 0.24 1.05 -0.75 4.34 5.14 2dhkA1 ARG 29 HB2 0.35 -0.05 0.08 -0.04 1.90 2.24 2dhkA1 ARG 29 HB3 -0.04 0.04 -0.07 -0.04 1.80 1.69 2dhkA1 ARG 29 HG2 0.17 -0.02 -0.37 -0.04 1.67 1.41 2dhkA1 ARG 29 HG3 0.12 -0.04 -0.07 -0.04 1.67 1.64 2dhkA1 ARG 29 HD2 0.17 -0.03 -0.16 -0.04 3.22 3.16 2dhkA1 ARG 29 HD3 0.17 0.10 0.10 -0.04 3.22 3.55 2dhkA1 TRP 30 H 0.36 0.52 0.18 -0.55 7.97 8.49 2dhkA1 TRP 30 HA -0.03 0.02 0.75 -0.75 4.62 4.61 2dhkA1 TRP 30 HB2 0.09 -0.07 -0.12 -0.04 3.23 3.08 2dhkA1 TRP 30 HB3 0.09 0.05 -0.31 -0.04 3.23 3.01 2dhkA1 TRP 30 HD1 0.20 0.06 -0.38 -0.04 7.22 7.06 2dhkA1 TRP 30 HE1 0.12 0.07 -0.19 -0.04 10.20 10.16 2dhkA1 TRP 30 HE3 -2.15 -0.02 -0.16 -0.04 7.59 5.21 2dhkA1 TRP 30 HZ2 0.06 0.02 -0.08 -0.04 7.44 7.40 2dhkA1 TRP 30 HZ3 -0.23 -0.10 -0.11 -0.04 7.13 6.65 2dhkA1 TRP 30 HH2 0.06 0.01 -0.13 -0.04 7.19 7.09 2dhkA1 PHE 31 H -0.32 0.43 0.36 -0.55 8.34 8.25 2dhkA1 PHE 31 HA -0.30 0.15 1.06 -0.75 4.62 4.78 2dhkA1 PHE 31 HB2 -0.39 0.11 0.11 -0.04 3.15 2.94 2dhkA1 PHE 31 HB3 -0.26 -0.01 -0.08 -0.04 3.06 2.66 2dhkA1 PHE 31 HD2 -0.17 0.03 -0.16 -0.04 7.28 6.94 2dhkA1 PHE 31 HE2 -0.41 0.02 -0.20 -0.04 7.38 6.75 2dhkA1 PHE 31 HZ -0.55 -0.00 -0.18 -0.04 7.32 6.56 2dhkA1 PHE 32 H -0.36 0.84 0.39 -0.55 8.34 8.66 2dhkA1 PHE 32 HA -0.04 0.05 0.86 -0.75 4.62 4.74 2dhkA1 PHE 32 HB2 0.06 0.01 0.07 -0.04 3.15 3.26 2dhkA1 PHE 32 HB3 -0.45 -0.05 -0.27 -0.04 3.06 2.25 2dhkA1 PHE 32 HD2 0.06 0.09 -0.43 -0.04 7.28 6.95 2dhkA1 PHE 32 HE2 0.03 -0.03 -0.19 -0.04 7.38 7.15 2dhkA1 PHE 32 HZ -0.04 0.04 -0.07 -0.04 7.32 7.21 2dhkA1 TYR 33 H 0.36 0.60 0.36 -0.55 8.29 9.06 2dhkA1 TYR 33 HA 0.16 0.01 0.81 -0.75 4.56 4.79 2dhkA1 TYR 33 HB2 0.11 -0.01 0.10 -0.04 3.06 3.22 2dhkA1 TYR 33 HB3 0.09 0.01 0.20 -0.04 2.98 3.24 2dhkA1 TYR 33 HD2 0.11 -0.07 -0.31 -0.04 7.15 6.84 2dhkA1 TYR 33 HE2 0.08 -0.06 -0.26 -0.04 6.85 6.57 2dhkA1 ASP 34 H -0.79 0.51 0.39 -0.55 8.40 7.96 2dhkA1 ASP 34 HA 0.11 0.21 1.03 -0.75 4.63 5.23 2dhkA1 ASP 34 HB2 0.15 0.12 0.04 -0.04 2.71 2.98 2dhkA1 ASP 34 HB3 0.04 -0.15 0.21 -0.04 2.70 2.76 2dhkA1 GLU 35 H 0.11 0.25 0.13 -0.55 8.60 8.54 2dhkA1 GLU 35 HA 0.28 0.20 0.79 -0.75 4.29 4.81 2dhkA1 GLU 35 HB2 0.15 0.08 0.21 -0.04 2.09 2.48 2dhkA1 GLU 35 HB3 0.28 0.01 0.04 -0.04 1.99 2.28 2dhkA1 GLU 35 HG2 0.14 -0.01 0.06 -0.04 2.34 2.49 2dhkA1 GLU 35 HG3 0.08 0.01 -0.05 -0.04 2.34 2.34 2dhkA1 ARG 36 H -0.00 -0.08 -0.39 -0.55 8.46 7.44 2dhkA1 ARG 36 HA 0.02 0.30 0.93 -0.75 4.34 4.84 2dhkA1 ARG 36 HB2 -0.03 -0.07 0.07 -0.04 1.90 1.83 2dhkA1 ARG 36 HB3 -0.01 0.08 0.01 -0.04 1.80 1.85 2dhkA1 ARG 36 HG2 0.01 0.09 -0.18 -0.04 1.67 1.55 2dhkA1 ARG 36 HG3 -0.01 -0.09 -0.04 -0.04 1.67 1.49 2dhkA1 ARG 36 HD2 -0.04 0.01 -0.02 -0.04 3.22 3.13 2dhkA1 ARG 36 HD3 -0.02 0.04 -0.01 -0.04 3.22 3.19 2dhkA1 LYS 37 H 0.01 -0.06 0.06 -0.55 8.42 7.88 2dhkA1 LYS 37 HA 0.00 0.32 0.85 -0.75 4.32 4.74 2dhkA1 LYS 37 HB2 0.14 -0.07 -0.02 -0.04 1.87 1.88 2dhkA1 LYS 37 HB3 0.04 0.06 0.09 -0.04 1.79 1.94 2dhkA1 LYS 37 HG2 0.02 0.13 -0.18 -0.04 1.46 1.39 2dhkA1 LYS 37 HG3 0.03 -0.09 -0.13 -0.04 1.46 1.23 2dhkA1 LYS 37 HD2 0.17 -0.02 -0.06 -0.04 1.69 1.74 2dhkA1 LYS 37 HD3 0.05 0.04 -0.04 -0.04 1.68 1.69 2dhkA1 LYS 37 HE2 0.00 -0.03 -0.06 -0.04 2.99 2.86 2dhkA1 LYS 37 HE3 0.05 0.02 -0.05 -0.04 2.99 2.98 2dhkA1 CYS 38 H -0.02 -0.04 -0.14 -0.55 8.50 7.76 2dhkA1 CYS 38 HA 0.02 0.14 0.37 -0.75 4.58 4.36 2dhkA1 CYS 38 HB2 -0.09 0.21 -0.05 -0.04 2.97 2.99 2dhkA1 CYS 38 HB3 -0.01 -0.03 0.20 -0.04 2.97 3.09 2dhkA1 GLN 39 H -0.16 0.07 0.02 -0.55 8.47 7.85 2dhkA1 GLN 39 HA -0.08 0.08 0.92 -0.75 4.36 4.52 2dhkA1 GLN 39 HB2 -0.11 -0.04 -0.16 -0.04 2.15 1.79 2dhkA1 GLN 39 HB3 -0.33 -0.06 -0.23 -0.04 2.02 1.36 2dhkA1 GLN 39 HG2 -0.09 -0.03 -0.15 -0.04 2.40 2.10 2dhkA1 GLN 39 HG3 -0.04 0.23 -0.55 -0.04 2.39 2.00 2dhkA1 GLN 39 HE21 -0.10 -0.12 -0.09 -0.04 6.97 6.61 2dhkA1 GLN 39 HE22 -0.08 0.05 -0.09 -0.04 7.69 7.53 2dhkA1 LEU 40 H -0.11 0.54 0.19 -0.55 8.37 8.43 2dhkA1 LEU 40 HA -0.01 0.09 0.95 -0.75 4.35 4.62 2dhkA1 LEU 40 HB2 0.18 -0.00 0.06 -0.04 1.64 1.84 2dhkA1 LEU 40 HB3 0.07 0.02 0.24 -0.04 1.64 1.93 2dhkA1 LEU 40 HG 0.16 0.05 -0.33 -0.04 1.64 1.48 2dhkA1 LEU 40 HD13 0.32 -0.02 -0.20 -0.04 0.93 0.98 2dhkA1 LEU 40 HD23 0.12 -0.00 -0.12 -0.04 0.89 0.85 2dhkA1 TYR 41 H -0.11 0.37 0.37 -0.55 8.29 8.38 2dhkA1 TYR 41 HA -0.27 0.28 1.08 -0.75 4.56 4.90 2dhkA1 TYR 41 HB2 -1.07 0.05 0.09 -0.04 3.06 2.10 2dhkA1 TYR 41 HB3 -0.47 0.02 0.03 -0.04 2.98 2.52 2dhkA1 TYR 41 HD2 -0.14 0.10 -0.12 -0.04 7.15 6.95 2dhkA1 TYR 41 HE2 -0.07 -0.05 -0.10 -0.04 6.85 6.58 2dhkA1 TYR 42 H -0.45 0.61 0.37 -0.55 8.29 8.27 2dhkA1 TYR 42 HA -0.55 0.13 0.94 -0.75 4.56 4.32 2dhkA1 TYR 42 HB2 -1.49 0.19 -0.01 -0.04 3.06 1.71 2dhkA1 TYR 42 HB3 -0.79 -0.08 -0.21 -0.04 2.98 1.86 2dhkA1 TYR 42 HD2 -0.35 0.07 -0.25 -0.04 7.15 6.58 2dhkA1 TYR 42 HE2 -0.09 0.01 -0.18 -0.04 6.85 6.56 2dhkA1 SER 43 H 0.06 0.63 0.29 -0.55 8.46 8.89 2dhkA1 SER 43 HA -0.07 0.08 1.00 -0.75 4.49 4.74 2dhkA1 SER 43 HB2 0.15 -0.18 0.28 -0.04 3.95 4.15 2dhkA1 SER 43 HB3 0.13 0.04 0.09 -0.04 3.93 4.15 2dhkA1 ARG 44 H 0.10 0.20 0.24 -0.55 8.46 8.45 2dhkA1 ARG 44 HA 0.15 0.12 0.56 -0.75 4.34 4.42 2dhkA1 ARG 44 HB2 0.09 -0.04 0.22 -0.04 1.90 2.13 2dhkA1 ARG 44 HB3 0.10 0.02 0.06 -0.04 1.80 1.94 2dhkA1 ARG 44 HG2 0.08 0.04 0.08 -0.04 1.67 1.84 2dhkA1 ARG 44 HG3 0.06 0.01 0.12 -0.04 1.67 1.81 2dhkA1 ARG 44 HD2 0.04 -0.00 0.05 -0.04 3.22 3.27 2dhkA1 ARG 44 HD3 0.06 -0.01 0.04 -0.04 3.22 3.27 2dhkA1 THR 45 H 0.17 0.16 0.06 -0.55 8.28 8.12 2dhkA1 THR 45 HA 0.29 0.24 0.72 -0.75 4.39 4.89 2dhkA1 THR 45 HB 0.05 -0.07 0.14 -0.04 4.32 4.40 2dhkA1 THR 45 HG23 0.10 0.02 -0.25 -0.04 1.22 1.05 2dhkA1 ALA 46 H -0.21 0.21 0.10 -0.55 8.40 7.95 2dhkA1 ALA 46 HA -0.95 0.17 0.31 -0.75 4.34 3.11 2dhkA1 ALA 46 HB3 -0.90 0.03 0.02 -0.04 1.41 0.52 2dhkA1 GLN 47 H -0.10 -0.01 -0.30 -0.55 8.47 7.53 2dhkA1 GLN 47 HA -0.06 0.16 0.47 -0.75 4.36 4.18 2dhkA1 GLN 47 HB2 -0.01 0.02 -0.08 -0.04 2.15 2.03 2dhkA1 GLN 47 HB3 -0.03 0.05 0.07 -0.04 2.02 2.07 2dhkA1 GLN 47 HG2 -0.08 -0.03 -0.03 -0.04 2.40 2.21 2dhkA1 GLN 47 HG3 -0.03 -0.04 0.01 -0.04 2.39 2.29 2dhkA1 GLN 47 HE21 -0.05 -0.02 -0.02 -0.04 6.97 6.83 2dhkA1 GLN 47 HE22 -0.03 0.03 -0.01 -0.04 7.69 7.64 2dhkA1 ASP 48 H 0.03 0.10 -0.56 -0.55 8.40 7.42 2dhkA1 ASP 48 HA 0.03 0.09 0.51 -0.75 4.63 4.50 2dhkA1 ASP 48 HB2 0.12 0.02 0.20 -0.04 2.71 3.00 2dhkA1 ASP 48 HB3 0.08 0.16 0.19 -0.04 2.70 3.09 2dhkA1 ALA 49 H 0.01 0.54 -0.10 -0.55 8.40 8.31 2dhkA1 ALA 49 HA -0.00 0.05 0.18 -0.75 4.34 3.81 2dhkA1 ALA 49 HB3 -0.01 0.00 0.03 -0.04 1.41 1.39 2dhkA1 ASN 50 H 0.04 -0.08 -0.61 -0.55 8.53 7.33 2dhkA1 ASN 50 HA 0.04 0.08 0.44 -0.75 4.76 4.57 2dhkA1 ASN 50 HB2 0.03 -0.06 0.04 -0.04 2.88 2.85 2dhkA1 ASN 50 HB3 0.02 0.06 -0.03 -0.04 2.79 2.81 2dhkA1 ASN 50 HD21 0.01 -0.02 -0.03 -0.04 7.03 6.94 2dhkA1 ASN 50 HD22 0.01 0.06 -0.03 -0.04 7.74 7.73 2dhkA1 PRO 51 HA 0.13 -0.01 0.25 -0.51 4.44 4.30 2dhkA1 PRO 51 HB2 0.16 0.02 -0.09 -0.04 2.28 2.33 2dhkA1 PRO 51 HB3 0.27 0.01 -0.02 -0.04 2.02 2.24 2dhkA1 PRO 51 HG2 0.10 0.00 0.05 -0.04 2.03 2.15 2dhkA1 PRO 51 HG3 -0.01 -0.02 0.04 -0.04 2.03 2.00 2dhkA1 PRO 51 HD2 0.04 -0.01 0.21 -0.04 3.68 3.88 2dhkA1 PRO 51 HD3 0.12 0.41 0.33 -0.04 3.65 4.47 2dhkA1 LEU 52 H -0.15 0.16 0.34 -0.55 8.37 8.18 2dhkA1 LEU 52 HA -0.10 0.01 0.44 -0.75 4.35 3.95 2dhkA1 LEU 52 HB2 -0.47 0.23 0.37 -0.04 1.64 1.73 2dhkA1 LEU 52 HB3 -0.24 -0.01 0.04 -0.04 1.64 1.39 2dhkA1 LEU 52 HG -0.03 -0.08 0.25 -0.04 1.64 1.73 2dhkA1 LEU 52 HD13 0.03 -0.02 -0.04 -0.04 0.93 0.86 2dhkA1 LEU 52 HD23 -0.02 0.01 0.07 -0.04 0.89 0.90 2dhkA1 ASP 53 H -0.79 0.42 0.18 -0.55 8.40 7.67 2dhkA1 ASP 53 HA -0.18 0.18 0.63 -0.75 4.63 4.50 2dhkA1 ASP 53 HB2 -0.53 -0.04 -0.06 -0.04 2.71 2.03 2dhkA1 ASP 53 HB3 -0.08 -0.01 0.09 -0.04 2.70 2.66 2dhkA1 SER 54 H -0.16 0.24 0.18 -0.55 8.46 8.16 2dhkA1 SER 54 HA -0.41 0.39 0.94 -0.75 4.49 4.65 2dhkA1 SER 54 HB2 -1.54 -0.09 -0.21 -0.04 3.95 2.07 2dhkA1 SER 54 HB3 -0.96 0.03 -0.26 -0.04 3.93 2.69 2dhkA1 ILE 55 H -0.23 0.50 0.18 -0.55 8.25 8.16 2dhkA1 ILE 55 HA -0.05 0.16 0.91 -0.75 4.18 4.45 2dhkA1 ILE 55 HB 0.05 -0.03 0.10 -0.04 1.89 1.97 2dhkA1 ILE 55 HG12 0.07 0.01 -0.10 -0.04 1.49 1.44 2dhkA1 ILE 55 HG13 0.05 0.17 -0.31 -0.04 1.21 1.08 2dhkA1 ILE 55 HG23 0.05 0.01 -0.20 -0.04 0.93 0.75 2dhkA1 ILE 55 HD13 0.20 -0.03 -0.26 -0.04 0.88 0.75 2dhkA1 ASP 56 H -0.05 0.21 0.06 -0.55 8.40 8.07 2dhkA1 ASP 56 HA -0.05 0.05 0.54 -0.75 4.63 4.41 2dhkA1 ASP 56 HB2 -0.05 0.05 0.12 -0.04 2.71 2.78 2dhkA1 ASP 56 HB3 -0.02 0.01 0.15 -0.04 2.70 2.79 2dhkA1 LEU 57 H 0.05 0.23 0.42 -0.55 8.37 8.52 2dhkA1 LEU 57 HA 0.15 0.09 0.48 -0.75 4.35 4.31 2dhkA1 LEU 57 HB2 0.24 0.06 0.08 -0.04 1.64 1.98 2dhkA1 LEU 57 HB3 0.39 0.05 0.07 -0.04 1.64 2.11 2dhkA1 LEU 57 HG 0.17 -0.03 0.16 -0.04 1.64 1.90 2dhkA1 LEU 57 HD13 0.41 0.01 -0.04 -0.04 0.93 1.27 2dhkA1 LEU 57 HD23 0.30 -0.00 -0.05 -0.04 0.89 1.09 2dhkA1 SER 58 H 0.01 0.12 -0.03 -0.55 8.46 8.01 2dhkA1 SER 58 HA 0.02 0.07 0.38 -0.75 4.49 4.20 2dhkA1 SER 58 HB2 -0.11 -0.08 0.04 -0.04 3.95 3.76 2dhkA1 SER 58 HB3 -0.20 0.06 0.01 -0.04 3.93 3.76 2dhkA1 SER 59 H 0.01 0.08 -0.62 -0.55 8.46 7.38 2dhkA1 SER 59 HA 0.05 0.24 0.85 -0.75 4.49 4.88 2dhkA1 SER 59 HB2 0.01 -0.06 0.03 -0.04 3.95 3.88 2dhkA1 SER 59 HB3 0.01 -0.03 0.22 -0.04 3.93 4.09 2dhkA1 ALA 60 H -0.01 0.69 -0.17 -0.55 8.40 8.35 2dhkA1 ALA 60 HA -0.04 0.29 1.04 -0.75 4.34 4.87 2dhkA1 ALA 60 HB3 0.04 0.01 -0.06 -0.04 1.41 1.37 2dhkA1 VAL 61 H -0.11 0.75 0.26 -0.55 8.24 8.59 2dhkA1 VAL 61 HA -0.45 0.17 1.00 -0.75 4.13 4.10 2dhkA1 VAL 61 HB -0.11 0.05 -0.02 -0.04 2.12 2.00 2dhkA1 VAL 61 HG13 -0.04 0.01 0.12 -0.04 0.97 1.02 2dhkA1 VAL 61 HG23 -0.05 -0.00 -0.15 -0.04 0.95 0.70 2dhkA1 PHE 62 H -0.74 0.20 0.14 -0.55 8.34 7.38 2dhkA1 PHE 62 HA 0.08 0.20 0.81 -0.75 4.62 4.96 2dhkA1 PHE 62 HB2 0.04 0.00 0.03 -0.04 3.15 3.17 2dhkA1 PHE 62 HB3 0.09 -0.05 -0.02 -0.04 3.06 3.04 2dhkA1 PHE 62 HD2 0.06 -0.00 -0.08 -0.04 7.28 7.22 2dhkA1 PHE 62 HE2 0.07 -0.01 -0.16 -0.04 7.38 7.24 2dhkA1 PHE 62 HZ 0.10 0.04 -0.15 -0.04 7.32 7.28 2dhkA1 ASP 63 H 0.22 0.63 0.47 -0.55 8.40 9.16 2dhkA1 ASP 63 HA 0.10 0.19 0.88 -0.75 4.63 5.04 2dhkA1 ASP 63 HB2 0.06 0.07 -0.14 -0.04 2.71 2.65 2dhkA1 ASP 63 HB3 0.07 -0.03 0.01 -0.04 2.70 2.71 2dhkA1 CYS 64 H 0.07 0.21 0.18 -0.55 8.50 8.41 2dhkA1 CYS 64 HA 0.12 0.19 1.14 -0.75 4.58 5.27 2dhkA1 CYS 64 HB2 0.06 0.03 0.14 -0.04 2.97 3.15 2dhkA1 CYS 64 HB3 0.07 -0.03 0.04 -0.04 2.97 3.01 2dhkA1 LYS 65 H 0.06 0.34 0.01 -0.55 8.42 8.27 2dhkA1 LYS 65 HA 0.02 0.15 0.38 -0.75 4.32 4.11 2dhkA1 LYS 65 HB2 0.01 0.00 -0.10 -0.04 1.87 1.75 2dhkA1 LYS 65 HB3 0.00 -0.19 0.01 -0.04 1.79 1.57 2dhkA1 LYS 65 HG2 0.01 0.05 -0.21 -0.04 1.46 1.28 2dhkA1 LYS 65 HG3 0.02 0.04 -0.12 -0.04 1.46 1.35 2dhkA1 LYS 65 HD2 -0.03 0.07 -0.06 -0.04 1.69 1.63 2dhkA1 LYS 65 HD3 -0.02 -0.09 0.01 -0.04 1.68 1.54 2dhkA1 LYS 65 HE2 0.00 -0.11 0.07 -0.04 2.99 2.90 2dhkA1 LYS 65 HE3 0.01 0.05 -0.12 -0.04 2.99 2.89 2dhkA1 ALA 66 H 0.00 0.16 0.13 -0.55 8.40 8.15 2dhkA1 ALA 66 HA 0.01 0.18 0.48 -0.75 4.34 4.25 2dhkA1 ALA 66 HB3 -0.00 0.03 0.09 -0.04 1.41 1.49 2dhkA1 ASP 67 H -0.00 0.08 -0.16 -0.55 8.40 7.77 2dhkA1 ASP 67 HA -0.01 0.23 0.69 -0.75 4.63 4.79 2dhkA1 ASP 67 HB2 -0.01 -0.00 0.08 -0.04 2.71 2.73 2dhkA1 ASP 67 HB3 -0.02 -0.00 0.19 -0.04 2.70 2.82 2dhkA1 ALA 68 H 0.00 0.49 -0.85 -0.55 8.40 7.49 2dhkA1 ALA 68 HA 0.01 -0.19 0.43 -0.75 4.34 3.83 2dhkA1 ALA 68 HB3 0.02 0.13 0.05 -0.04 1.41 1.57 2dhkA1 GLU 69 H -0.00 0.12 -0.63 -0.55 8.60 7.53 2dhkA1 GLU 69 HA -0.00 0.05 0.29 -0.75 4.29 3.87 2dhkA1 GLU 69 HB2 -0.01 0.03 0.05 -0.04 2.09 2.12 2dhkA1 GLU 69 HB3 -0.01 0.03 0.07 -0.04 1.99 2.04 2dhkA1 GLU 69 HG2 -0.01 -0.10 -0.09 -0.04 2.34 2.10 2dhkA1 GLU 69 HG3 -0.02 0.06 -0.17 -0.04 2.34 2.17 2dhkA1 GLU 70 H -0.03 0.33 -0.64 -0.55 8.60 7.72 2dhkA1 GLU 70 HA -0.04 0.12 0.76 -0.75 4.29 4.39 2dhkA1 GLU 70 HB2 -0.06 -0.03 0.02 -0.04 2.09 1.99 2dhkA1 GLU 70 HB3 -0.07 0.05 0.03 -0.04 1.99 1.96 2dhkA1 GLU 70 HG2 -0.16 -0.01 -0.34 -0.04 2.34 1.80 2dhkA1 GLU 70 HG3 -0.09 0.09 0.06 -0.04 2.34 2.36 2dhkA1 GLY 71 H -0.02 0.11 -0.04 -0.55 8.43 7.93 2dhkA1 GLY 71 HA2 0.02 0.02 0.26 -0.51 4.01 3.81 2dhkA1 GLY 71 HA3 0.00 0.26 0.38 -0.51 4.01 4.14 2dhkA1 ILE 72 H 0.01 0.05 0.20 -0.55 8.25 7.96 2dhkA1 ILE 72 HA -0.05 0.16 1.06 -0.75 4.18 4.59 2dhkA1 ILE 72 HB -0.02 -0.15 -0.06 -0.04 1.89 1.61 2dhkA1 ILE 72 HG12 -0.17 0.02 -0.12 -0.04 1.49 1.19 2dhkA1 ILE 72 HG13 -0.28 0.14 -0.30 -0.04 1.21 0.74 2dhkA1 ILE 72 HG23 -0.01 0.02 -0.11 -0.04 0.93 0.79 2dhkA1 ILE 72 HD13 -0.09 -0.02 -0.23 -0.04 0.88 0.51 2dhkA1 PHE 73 H -0.29 0.53 0.39 -0.55 8.34 8.41 2dhkA1 PHE 73 HA 0.00 0.08 1.00 -0.75 4.62 4.95 2dhkA1 PHE 73 HB2 0.00 0.04 0.15 -0.04 3.15 3.30 2dhkA1 PHE 73 HB3 -0.02 -0.07 -0.14 -0.04 3.06 2.79 2dhkA1 PHE 73 HD2 -0.10 -0.10 -0.19 -0.04 7.28 6.85 2dhkA1 PHE 73 HE2 -0.37 -0.04 -0.38 -0.04 7.38 6.54 2dhkA1 PHE 73 HZ -0.78 0.01 -0.32 -0.04 7.32 6.19 2dhkA1 GLU 74 H 0.21 0.69 0.38 -0.55 8.60 9.34 2dhkA1 GLU 74 HA -0.08 0.01 0.90 -0.75 4.29 4.38 2dhkA1 GLU 74 HB2 0.04 -0.08 -0.09 -0.04 2.09 1.93 2dhkA1 GLU 74 HB3 0.02 0.08 -0.07 -0.04 1.99 1.98 2dhkA1 GLU 74 HG2 -0.02 0.09 0.04 -0.04 2.34 2.40 2dhkA1 GLU 74 HG3 -0.04 0.17 -0.15 -0.04 2.34 2.27 2dhkA1 ILE 75 H 0.04 0.39 0.13 -0.55 8.25 8.26 2dhkA1 ILE 75 HA 0.24 0.22 0.83 -0.75 4.18 4.71 2dhkA1 ILE 75 HB 0.10 -0.05 0.14 -0.04 1.89 2.04 2dhkA1 ILE 75 HG12 0.44 0.02 -0.22 -0.04 1.49 1.70 2dhkA1 ILE 75 HG13 0.15 -0.08 -0.15 -0.04 1.21 1.09 2dhkA1 ILE 75 HG23 0.27 0.01 -0.25 -0.04 0.93 0.92 2dhkA1 ILE 75 HD13 0.10 0.01 -0.14 -0.04 0.88 0.81 2dhkA1 LYS 76 H 0.05 0.82 0.28 -0.55 8.42 9.01 2dhkA1 LYS 76 HA 0.02 -0.01 0.68 -0.75 4.32 4.25 2dhkA1 LYS 76 HB2 0.00 0.15 0.23 -0.04 1.87 2.21 2dhkA1 LYS 76 HB3 -0.00 0.02 -0.01 -0.04 1.79 1.76 2dhkA1 LYS 76 HG2 0.01 0.01 -0.01 -0.04 1.46 1.42 2dhkA1 LYS 76 HG3 0.02 -0.04 -0.09 -0.04 1.46 1.30 2dhkA1 LYS 76 HD2 0.01 0.02 -0.02 -0.04 1.69 1.66 2dhkA1 LYS 76 HD3 0.01 -0.02 -0.05 -0.04 1.68 1.58 2dhkA1 LYS 76 HE2 0.04 0.08 -0.07 -0.04 2.99 3.00 2dhkA1 LYS 76 HE3 0.03 -0.01 -0.07 -0.04 2.99 2.90 2dhkA1 THR 77 H 0.01 0.16 0.13 -0.55 8.28 8.03 2dhkA1 THR 77 HA -0.00 0.42 0.99 -0.75 4.39 5.05 2dhkA1 THR 77 HB 0.01 -0.05 0.07 -0.04 4.32 4.31 2dhkA1 THR 77 HG23 0.03 0.05 -0.26 -0.04 1.22 1.00 2dhkA1 PRO 78 HA -0.00 0.09 0.38 -0.51 4.44 4.40 2dhkA1 PRO 78 HB2 0.00 0.02 0.10 -0.04 2.28 2.36 2dhkA1 PRO 78 HB3 0.00 0.04 0.13 -0.04 2.02 2.14 2dhkA1 PRO 78 HG2 -0.00 -0.02 0.01 -0.04 2.03 1.97 2dhkA1 PRO 78 HG3 0.00 0.07 0.10 -0.04 2.03 2.17 2dhkA1 PRO 78 HD2 0.00 0.04 0.21 -0.04 3.68 3.90 2dhkA1 PRO 78 HD3 -0.00 0.42 0.30 -0.04 3.65 4.32 2dhkA1 SER 79 H 0.00 -0.10 -0.84 -0.55 8.46 6.97 2dhkA1 SER 79 HA -0.00 0.23 0.92 -0.75 4.49 4.88 2dhkA1 SER 79 HB2 -0.01 -0.02 -0.03 -0.04 3.95 3.85 2dhkA1 SER 79 HB3 -0.00 -0.02 0.06 -0.04 3.93 3.92 2dhkA1 ARG 80 H 0.00 0.02 -0.02 -0.55 8.46 7.91 2dhkA1 ARG 80 HA 0.00 0.08 0.51 -0.75 4.34 4.17 2dhkA1 ARG 80 HB2 0.00 0.03 -0.01 -0.04 1.90 1.88 2dhkA1 ARG 80 HB3 0.00 0.16 -0.21 -0.04 1.80 1.71 2dhkA1 ARG 80 HG2 0.01 -0.09 -0.05 -0.04 1.67 1.50 2dhkA1 ARG 80 HG3 0.02 -0.02 -0.12 -0.04 1.67 1.50 2dhkA1 ARG 80 HD2 0.04 -0.02 -0.08 -0.04 3.22 3.12 2dhkA1 ARG 80 HD3 0.02 0.03 -0.10 -0.04 3.22 3.13 2dhkA1 VAL 81 H 0.00 0.16 0.12 -0.55 8.24 7.97 2dhkA1 VAL 81 HA 0.01 0.08 0.75 -0.75 4.13 4.22 2dhkA1 VAL 81 HB 0.00 -0.01 0.17 -0.04 2.12 2.24 2dhkA1 VAL 81 HG13 0.01 0.02 -0.18 -0.04 0.97 0.78 2dhkA1 VAL 81 HG23 0.00 0.00 0.05 -0.04 0.95 0.97 2dhkA1 ILE 82 H 0.01 0.53 0.38 -0.55 8.25 8.63 2dhkA1 ILE 82 HA -0.03 0.18 0.75 -0.75 4.18 4.33 2dhkA1 ILE 82 HB -0.02 -0.06 0.07 -0.04 1.89 1.85 2dhkA1 ILE 82 HG12 0.02 0.20 -0.03 -0.04 1.49 1.64 2dhkA1 ILE 82 HG13 0.02 -0.03 -0.06 -0.04 1.21 1.11 2dhkA1 ILE 82 HG23 -0.09 -0.00 -0.11 -0.04 0.93 0.69 2dhkA1 ILE 82 HD13 0.01 0.01 -0.15 -0.04 0.88 0.71 2dhkA1 THR 83 H -0.07 0.23 0.10 -0.55 8.28 8.00 2dhkA1 THR 83 HA -0.11 0.14 1.08 -0.75 4.39 4.74 2dhkA1 THR 83 HB -0.03 -0.04 0.18 -0.04 4.32 4.40 2dhkA1 THR 83 HG23 -0.02 0.02 -0.07 -0.04 1.22 1.11 2dhkA1 LEU 84 H -0.52 0.23 0.14 -0.55 8.37 7.67 2dhkA1 LEU 84 HA -0.15 0.43 1.07 -0.75 4.35 4.94 2dhkA1 LEU 84 HB2 -1.10 -0.04 -0.10 -0.04 1.64 0.35 2dhkA1 LEU 84 HB3 -0.70 -0.00 -0.06 -0.04 1.64 0.84 2dhkA1 LEU 84 HG -0.37 -0.12 -0.31 -0.04 1.64 0.81 2dhkA1 LEU 84 HD13 -0.98 0.01 -0.18 -0.04 0.93 -0.26 2dhkA1 LEU 84 HD23 -0.23 0.07 -0.26 -0.04 0.89 0.44 2dhkA1 LYS 85 H -0.28 0.37 0.34 -0.55 8.42 8.30 2dhkA1 LYS 85 HA -0.32 -0.00 1.15 -0.75 4.32 4.39 2dhkA1 LYS 85 HB2 -0.41 0.14 0.07 -0.04 1.87 1.63 2dhkA1 LYS 85 HB3 -0.79 -0.07 -0.02 -0.04 1.79 0.87 2dhkA1 LYS 85 HG2 -0.77 -0.02 0.13 -0.04 1.46 0.76 2dhkA1 LYS 85 HG3 -0.42 0.12 -0.25 -0.04 1.46 0.88 2dhkA1 LYS 85 HD2 -0.90 0.01 -0.11 -0.04 1.69 0.64 2dhkA1 LYS 85 HD3 -2.69 -0.06 -0.07 -0.04 1.68 -1.19 2dhkA1 LYS 85 HE2 -0.40 0.09 -0.12 -0.04 2.99 2.52 2dhkA1 LYS 85 HE3 -0.57 -0.00 -0.07 -0.04 2.99 2.31 2dhkA1 ALA 86 H 0.17 0.58 0.32 -0.55 8.40 8.93 2dhkA1 ALA 86 HA 0.05 0.18 0.80 -0.75 4.34 4.62 2dhkA1 ALA 86 HB3 0.08 -0.05 0.05 -0.04 1.41 1.46 2dhkA1 ALA 87 H 0.09 0.06 0.18 -0.55 8.40 8.18 2dhkA1 ALA 87 HA -0.00 0.10 0.43 -0.75 4.34 4.11 2dhkA1 ALA 87 HB3 0.05 -0.01 0.18 -0.04 1.41 1.59 2dhkA1 THR 88 H 0.03 -0.10 0.12 -0.55 8.28 7.79 2dhkA1 THR 88 HA -0.01 0.58 1.01 -0.75 4.39 5.22 2dhkA1 THR 88 HB -0.00 -0.07 0.21 -0.04 4.32 4.42 2dhkA1 THR 88 HG23 -0.00 0.02 -0.11 -0.04 1.22 1.09 2dhkA1 LYS 89 H -0.00 0.27 0.05 -0.55 8.42 8.18 2dhkA1 LYS 89 HA 0.01 0.07 0.31 -0.75 4.32 3.96 2dhkA1 LYS 89 HB2 -0.00 0.24 -0.07 -0.04 1.87 2.00 2dhkA1 LYS 89 HB3 0.00 -0.04 0.07 -0.04 1.79 1.77 2dhkA1 LYS 89 HG2 0.00 0.01 -0.09 -0.04 1.46 1.35 2dhkA1 LYS 89 HG3 0.01 -0.06 -0.18 -0.04 1.46 1.18 2dhkA1 LYS 89 HD2 0.01 -0.04 -0.01 -0.04 1.69 1.61 2dhkA1 LYS 89 HD3 0.00 -0.01 -0.39 -0.04 1.68 1.24 2dhkA1 LYS 89 HE2 0.01 -0.00 -0.07 -0.04 2.99 2.89 2dhkA1 LYS 89 HE3 0.01 -0.04 -0.11 -0.04 2.99 2.82 2dhkA1 GLN 90 H 0.01 0.09 -0.19 -0.55 8.47 7.84 2dhkA1 GLN 90 HA 0.01 0.16 0.48 -0.75 4.36 4.26 2dhkA1 GLN 90 HB2 0.01 -0.04 0.04 -0.04 2.15 2.12 2dhkA1 GLN 90 HB3 0.01 0.06 -0.01 -0.04 2.02 2.03 2dhkA1 GLN 90 HG2 0.00 0.05 0.01 -0.04 2.40 2.42 2dhkA1 GLN 90 HG3 0.00 -0.02 -0.05 -0.04 2.39 2.28 2dhkA1 GLN 90 HE21 -0.01 0.01 -0.01 -0.04 6.97 6.93 2dhkA1 GLN 90 HE22 -0.01 0.02 -0.00 -0.04 7.69 7.66 2dhkA1 ALA 91 H 0.03 0.09 -0.53 -0.55 8.40 7.44 2dhkA1 ALA 91 HA 0.09 0.13 0.42 -0.75 4.34 4.23 2dhkA1 ALA 91 HB3 0.10 0.06 0.16 -0.04 1.41 1.69 2dhkA1 MET 92 H 0.05 0.40 -0.03 -0.55 8.47 8.34 2dhkA1 MET 92 HA -0.18 0.02 0.28 -0.75 4.52 3.89 2dhkA1 MET 92 HB2 -0.19 0.02 -0.16 -0.04 2.15 1.78 2dhkA1 MET 92 HB3 0.04 0.03 -0.07 -0.04 2.03 1.99 2dhkA1 MET 92 HG2 0.05 -0.08 -0.06 -0.04 2.63 2.50 2dhkA1 MET 92 HG3 0.02 0.04 0.01 -0.04 2.56 2.59 2dhkA1 MET 92 HE3 0.03 0.00 0.02 -0.04 2.10 2.12 2dhkA1 LEU 93 H 0.01 0.27 -0.45 -0.55 8.37 7.66 2dhkA1 LEU 93 HA -0.02 0.00 0.27 -0.75 4.35 3.84 2dhkA1 LEU 93 HB2 0.03 0.22 0.02 -0.04 1.64 1.87 2dhkA1 LEU 93 HB3 0.00 -0.01 0.00 -0.04 1.64 1.60 2dhkA1 LEU 93 HG 0.01 0.26 0.13 -0.04 1.64 1.99 2dhkA1 LEU 93 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.86 2dhkA1 LEU 93 HD23 0.00 -0.01 0.00 -0.04 0.89 0.84 2dhkA1 TYR 94 H 0.12 0.48 -0.45 -0.55 8.29 7.88 2dhkA1 TYR 94 HA -0.11 0.02 0.46 -0.75 4.56 4.18 2dhkA1 TYR 94 HB2 -0.08 -0.01 0.13 -0.04 3.06 3.05 2dhkA1 TYR 94 HB3 -0.07 0.22 0.21 -0.04 2.98 3.30 2dhkA1 TYR 94 HD2 -0.27 -0.01 -0.01 -0.04 7.15 6.82 2dhkA1 TYR 94 HE2 -0.40 0.04 -0.01 -0.04 6.85 6.44 2dhkA1 TRP 95 H 0.07 0.34 -0.05 -0.55 7.97 7.79 2dhkA1 TRP 95 HA -0.56 0.02 0.41 -0.75 4.62 3.74 2dhkA1 TRP 95 HB2 -0.56 0.04 0.13 -0.04 3.23 2.80 2dhkA1 TRP 95 HB3 -0.63 -0.02 -0.13 -0.04 3.23 2.42 2dhkA1 TRP 95 HD1 -0.05 -0.01 -0.15 -0.04 7.22 6.97 2dhkA1 TRP 95 HE1 0.07 -0.01 -0.14 -0.04 10.20 10.07 2dhkA1 TRP 95 HE3 -0.32 -0.03 -0.11 -0.04 7.59 7.09 2dhkA1 TRP 95 HZ2 -0.05 -0.03 -0.37 -0.04 7.44 6.94 2dhkA1 TRP 95 HZ3 -0.08 -0.02 -0.18 -0.04 7.13 6.81 2dhkA1 TRP 95 HH2 -0.10 0.03 -0.33 -0.04 7.19 6.76 2dhkA1 LEU 96 H -0.18 0.70 -0.08 -0.55 8.37 8.26 2dhkA1 LEU 96 HA -0.32 -0.00 0.28 -0.75 4.35 3.55 2dhkA1 LEU 96 HB2 -0.05 0.07 -0.01 -0.04 1.64 1.60 2dhkA1 LEU 96 HB3 0.04 0.02 -0.07 -0.04 1.64 1.59 2dhkA1 LEU 96 HG -0.20 0.10 -0.29 -0.04 1.64 1.21 2dhkA1 LEU 96 HD13 0.02 -0.01 -0.21 -0.04 0.93 0.69 2dhkA1 LEU 96 HD23 -0.16 -0.02 -0.15 -0.04 0.89 0.53 2dhkA1 GLN 97 H -0.13 0.52 -0.24 -0.55 8.47 8.08 2dhkA1 GLN 97 HA -0.06 0.03 0.42 -0.75 4.36 3.99 2dhkA1 GLN 97 HB2 -0.07 -0.01 0.12 -0.04 2.15 2.14 2dhkA1 GLN 97 HB3 -0.12 0.08 0.20 -0.04 2.02 2.14 2dhkA1 GLN 97 HG2 -0.08 -0.02 -0.02 -0.04 2.40 2.24 2dhkA1 GLN 97 HG3 -0.13 -0.01 -0.32 -0.04 2.39 1.90 2dhkA1 GLN 97 HE21 -0.10 0.00 -0.02 -0.04 6.97 6.81 2dhkA1 GLN 97 HE22 -0.12 -0.00 -0.01 -0.04 7.69 7.52 2dhkA1 GLN 98 H -0.36 0.61 -0.05 -0.55 8.47 8.13 2dhkA1 GLN 98 HA -0.23 0.00 0.41 -0.75 4.36 3.78 2dhkA1 GLN 98 HB2 -0.84 0.14 0.26 -0.04 2.15 1.66 2dhkA1 GLN 98 HB3 -0.54 -0.07 -0.01 -0.04 2.02 1.37 2dhkA1 GLN 98 HG2 -0.80 0.10 0.13 -0.04 2.40 1.78 2dhkA1 GLN 98 HG3 -0.81 -0.03 0.03 -0.04 2.39 1.53 2dhkA1 GLN 98 HE21 -0.09 -0.01 0.01 -0.04 6.97 6.84 2dhkA1 GLN 98 HE22 -0.17 0.02 -0.00 -0.04 7.69 7.50 2dhkA1 LEU 99 H -0.34 0.65 0.02 -0.55 8.37 8.15 2dhkA1 LEU 99 HA -0.11 -0.08 0.30 -0.75 4.35 3.70 2dhkA1 LEU 99 HB2 -0.72 0.17 0.07 -0.04 1.64 1.12 2dhkA1 LEU 99 HB3 -0.62 -0.06 -0.06 -0.04 1.64 0.86 2dhkA1 LEU 99 HG -0.03 0.05 0.04 -0.04 1.64 1.66 2dhkA1 LEU 99 HD13 -0.52 -0.04 -0.20 -0.04 0.93 0.13 2dhkA1 LEU 99 HD23 0.18 -0.03 -0.04 -0.04 0.89 0.96 2dhkA1 GLN 100 H 0.04 0.37 -0.65 -0.55 8.47 7.69 2dhkA1 GLN 100 HA 0.38 -0.03 0.46 -0.75 4.36 4.42 2dhkA1 GLN 100 HB2 0.07 0.33 0.25 -0.04 2.15 2.76 2dhkA1 GLN 100 HB3 0.12 -0.08 0.03 -0.04 2.02 2.05 2dhkA1 GLN 100 HG2 0.26 -0.06 0.09 -0.04 2.40 2.65 2dhkA1 GLN 100 HG3 0.41 0.16 0.11 -0.04 2.39 3.03 2dhkA1 GLN 100 HE21 0.02 0.11 0.06 -0.04 6.97 7.12 2dhkA1 GLN 100 HE22 0.00 -0.06 -0.00 -0.04 7.69 7.58 2dhkA1 MET 101 H 0.01 0.51 0.10 -0.55 8.47 8.54 2dhkA1 MET 101 HA 0.29 -0.04 0.34 -0.75 4.52 4.36 2dhkA1 MET 101 HB2 -0.04 0.17 0.19 -0.04 2.15 2.43 2dhkA1 MET 101 HB3 0.09 -0.05 0.00 -0.04 2.03 2.03 2dhkA1 MET 101 HG2 -0.11 0.17 0.12 -0.04 2.63 2.76 2dhkA1 MET 101 HG3 -0.08 -0.06 0.04 -0.04 2.56 2.42 2dhkA1 MET 101 HE3 -0.44 0.03 0.01 -0.04 2.10 1.65 2dhkA1 LYS 102 H 0.03 0.32 -0.41 -0.55 8.42 7.81 2dhkA1 LYS 102 HA 0.05 -0.01 0.38 -0.75 4.32 3.99 2dhkA1 LYS 102 HB2 0.07 0.16 0.13 -0.04 1.87 2.18 2dhkA1 LYS 102 HB3 0.04 -0.06 0.00 -0.04 1.79 1.73 2dhkA1 LYS 102 HG2 -0.29 0.08 -0.04 -0.04 1.46 1.16 2dhkA1 LYS 102 HG3 -1.02 -0.07 -0.03 -0.04 1.46 0.29 2dhkA1 LYS 102 HD2 -0.55 -0.01 -0.03 -0.04 1.69 1.06 2dhkA1 LYS 102 HD3 -0.21 0.02 -0.06 -0.04 1.68 1.39 2dhkA1 LYS 102 HE2 -0.47 0.02 -0.07 -0.04 2.99 2.43 2dhkA1 LYS 102 HE3 -1.19 -0.07 -0.08 -0.04 2.99 1.62 2dhkA1 ARG 103 H 0.23 0.35 0.03 -0.55 8.46 8.53 2dhkA1 ARG 103 HA 0.17 -0.02 0.45 -0.75 4.34 4.19 2dhkA1 ARG 103 HB2 0.22 -0.08 -0.05 -0.04 1.90 1.95 2dhkA1 ARG 103 HB3 0.29 0.01 0.25 -0.04 1.80 2.30 2dhkA1 ARG 103 HG2 0.44 -0.02 -0.32 -0.04 1.67 1.74 2dhkA1 ARG 103 HG3 0.25 0.01 0.05 -0.04 1.67 1.93 2dhkA1 ARG 103 HD2 0.09 0.23 0.06 -0.04 3.22 3.56 2dhkA1 ARG 103 HD3 0.12 -0.10 0.07 -0.04 3.22 3.27 2dhkA1 TRP 104 H 0.43 0.49 0.11 -0.55 7.97 8.45 2dhkA1 TRP 104 HA 0.26 -0.00 0.33 -0.75 4.62 4.45 2dhkA1 TRP 104 HB2 0.09 -0.05 0.04 -0.04 3.23 3.26 2dhkA1 TRP 104 HB3 0.08 0.07 -0.14 -0.04 3.23 3.21 2dhkA1 TRP 104 HD1 0.03 -0.01 -0.02 -0.04 7.22 7.18 2dhkA1 TRP 104 HE1 0.02 -0.01 -0.04 -0.04 10.20 10.12 2dhkA1 TRP 104 HE3 0.04 0.19 0.10 -0.04 7.59 7.88 2dhkA1 TRP 104 HZ2 0.01 -0.01 -0.03 -0.04 7.44 7.37 2dhkA1 TRP 104 HZ3 0.01 -0.02 0.01 -0.04 7.13 7.10 2dhkA1 TRP 104 HH2 0.01 -0.02 -0.02 -0.04 7.19 7.12 2dhkA1 GLU 105 H 0.36 0.53 -0.40 -0.55 8.60 8.54 2dhkA1 GLU 105 HA -1.28 -0.06 0.40 -0.75 4.29 2.60 2dhkA1 GLU 105 HB2 0.09 0.30 0.26 -0.04 2.09 2.70 2dhkA1 GLU 105 HB3 -0.09 -0.08 0.03 -0.04 1.99 1.81 2dhkA1 GLU 105 HG2 -0.23 -0.09 0.06 -0.04 2.34 2.04 2dhkA1 GLU 105 HG3 0.59 0.14 0.11 -0.04 2.34 3.13 2dhkA1 PHE 106 H 0.08 0.46 0.07 -0.55 8.34 8.39 2dhkA1 PHE 106 HA -0.14 -0.05 0.38 -0.75 4.62 4.06 2dhkA1 PHE 106 HB2 -0.09 -0.08 0.18 -0.04 3.15 3.12 2dhkA1 PHE 106 HB3 -0.20 0.21 0.25 -0.04 3.06 3.28 2dhkA1 PHE 106 HD2 -0.44 0.01 -0.00 -0.04 7.28 6.80 2dhkA1 PHE 106 HE2 -0.15 -0.03 -0.03 -0.04 7.38 7.13 2dhkA1 PHE 106 HZ -0.07 -0.05 -0.03 -0.04 7.32 7.13 2dhkA1 HIS 107 H -0.18 0.37 -0.51 -0.55 8.41 7.54 2dhkA1 HIS 107 HA -0.52 -0.01 0.47 -0.75 4.63 3.82 2dhkA1 HIS 107 HB2 -0.19 0.23 0.17 -0.04 3.26 3.44 2dhkA1 HIS 107 HB3 -0.15 -0.09 0.04 -0.04 3.20 2.95 2dhkA1 HIS 107 HD2 0.14 -0.07 -0.28 -0.04 6.97 6.72 2dhkA1 HIS 107 HE1 0.16 -0.05 0.01 -0.04 7.75 7.82 2dhkA1 ASN 108 H -0.49 0.47 0.10 -0.55 8.53 8.06 2dhkA1 ASN 108 HA -0.25 -0.03 0.53 -0.75 4.76 4.26 2dhkA1 ASN 108 HB2 -0.86 0.06 0.23 -0.04 2.88 2.26 2dhkA1 ASN 108 HB3 -0.37 -0.11 0.00 -0.04 2.79 2.27 2dhkA1 ASN 108 HD21 -0.88 0.36 0.09 -0.04 7.03 6.56 2dhkA1 ASN 108 HD22 -0.57 -0.14 -0.05 -0.04 7.74 6.94 2dhkA1 SER 109 H -0.32 0.56 -0.06 -0.55 8.46 8.10 2dhkA1 SER 109 HA -0.14 -0.12 0.31 -0.75 4.49 3.79 2dhkA1 SER 109 HB2 -0.09 -0.08 0.07 -0.04 3.95 3.81 2dhkA1 SER 109 HB3 -0.15 -0.11 0.06 -0.04 3.93 3.70 2dhkA1 PRO 110 HA -0.07 0.08 0.49 -0.51 4.44 4.43 2dhkA1 PRO 110 HB2 -0.04 0.10 0.06 -0.04 2.28 2.36 2dhkA1 PRO 110 HB3 -0.04 -0.06 0.14 -0.04 2.02 2.02 2dhkA1 PRO 110 HG2 -0.04 0.06 0.02 -0.04 2.03 2.02 2dhkA1 PRO 110 HG3 -0.04 -0.06 0.07 -0.04 2.03 1.96 2dhkA1 PRO 110 HD2 -0.07 0.02 0.20 -0.04 3.68 3.79 2dhkA1 PRO 110 HD3 -0.07 0.07 0.16 -0.04 3.65 3.77 2dhkA1 PRO 111 HA -0.05 0.09 0.40 -0.51 4.44 4.36 2dhkA1 PRO 111 HB2 -0.02 -0.02 0.14 -0.04 2.28 2.33 2dhkA1 PRO 111 HB3 -0.04 0.01 0.15 -0.04 2.02 2.10 2dhkA1 PRO 111 HG2 -0.02 0.08 0.01 -0.04 2.03 2.06 2dhkA1 PRO 111 HG3 -0.03 -0.02 0.09 -0.04 2.03 2.03 2dhkA1 PRO 111 HD2 -0.04 0.03 0.21 -0.04 3.68 3.85 2dhkA1 PRO 111 HD3 -0.05 0.15 0.21 -0.04 3.65 3.93 2dhkA1 ALA 112 H -0.02 0.01 0.13 -0.55 8.40 7.98 2dhkA1 ALA 112 HA -0.01 0.02 0.35 -0.75 4.34 3.95 2dhkA1 ALA 112 HB3 -0.00 0.00 0.08 -0.04 1.41 1.44 2dhkA1 PRO 113 HA -0.01 0.10 0.41 -0.51 4.44 4.44 2dhkA1 PRO 113 HB2 -0.00 -0.06 0.12 -0.04 2.28 2.30 2dhkA1 PRO 113 HB3 -0.00 0.05 0.13 -0.04 2.02 2.17 2dhkA1 PRO 113 HG2 0.00 0.02 -0.02 -0.04 2.03 1.99 2dhkA1 PRO 113 HG3 0.00 0.03 0.06 -0.04 2.03 2.08 2dhkA1 PRO 113 HD2 0.00 0.04 0.18 -0.04 3.68 3.86 2dhkA1 PRO 113 HD3 0.00 0.17 0.14 -0.04 3.65 3.93 2dhkA1 SER 114 H -0.00 0.08 0.14 -0.55 8.46 8.14 2dhkA1 SER 114 HA -0.00 0.01 0.34 -0.75 4.49 4.08 2dhkA1 SER 114 HB2 -0.00 0.23 0.09 -0.04 3.95 4.22 2dhkA1 SER 114 HB3 -0.00 -0.02 0.16 -0.04 3.93 4.04 2dhkA1 GLY 115 H -0.00 -0.05 -0.10 -0.55 8.43 7.72 2dhkA1 GLY 115 HA2 -0.01 0.17 0.36 -0.51 4.01 4.02 2dhkA1 GLY 115 HA3 -0.01 -0.02 0.27 -0.51 4.01 3.74 2dhkA1 PRO 116 HA -0.00 0.14 0.42 -0.51 4.44 4.49 2dhkA1 PRO 116 HB2 -0.00 -0.08 0.01 -0.04 2.28 2.16 2dhkA1 PRO 116 HB3 -0.00 0.06 0.11 -0.04 2.02 2.15 2dhkA1 PRO 116 HG2 -0.00 -0.06 0.15 -0.04 2.03 2.07 2dhkA1 PRO 116 HG3 -0.00 0.08 0.10 -0.04 2.03 2.16 2dhkA1 PRO 116 HD2 -0.01 0.10 0.22 -0.04 3.68 3.96 2dhkA1 PRO 116 HD3 -0.01 0.20 0.18 -0.04 3.65 3.98 2dhkA1 SER 117 H -0.00 0.11 -0.04 -0.55 8.46 7.98 2dhkA1 SER 117 HA -0.00 0.02 0.28 -0.75 4.49 4.04 2dhkA1 SER 117 HB2 -0.00 0.12 -0.43 -0.04 3.95 3.60 2dhkA1 SER 117 HB3 -0.00 -0.00 0.18 -0.04 3.93 4.07 2dhkA1 SER 118 H -0.00 -0.06 -0.38 -0.55 8.46 7.47 2dhkA1 SER 118 HA -0.00 0.22 0.71 -0.75 4.49 4.67 2dhkA1 SER 118 HB2 -0.00 0.07 -0.06 -0.04 3.95 3.92 2dhkA1 SER 118 HB3 -0.00 -0.04 -0.07 -0.04 3.93 3.78 2dhkA1 GLY 119 H -0.00 0.13 0.05 -0.55 8.43 8.06 2dhkA1 GLY 119 HA2 -0.00 0.03 0.19 -0.51 4.01 3.72 2dhkA1 GLY 119 HA3 -0.00 0.08 0.17 -0.51 4.01 3.75