============================================================================= 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 9.136 4.477 8.390 -99.200 -91.000 PHE 17 1.000 13.563 -10.546 -1.129 -99.200 -91.000 TRP 26 1.040 13.157 -9.558 2.909 -99.200 -91.000 TRP6 26 1.020 10.930 -9.236 2.200 -99.200 -91.000 TRP 30 1.040 7.136 7.168 4.685 -99.200 -91.000 TRP6 30 1.020 5.820 6.558 6.545 -99.200 -91.000 PHE 31 1.000 6.610 0.694 0.647 -99.200 -91.000 PHE 32 1.000 3.697 9.064 0.883 -99.200 -91.000 TYR 33 0.840 -4.635 5.789 0.024 -99.200 -91.000 TYR 41 0.840 1.959 8.848 -4.862 -99.200 -91.000 TYR 42 0.840 7.983 2.481 -3.074 -99.200 -91.000 PHE 62 1.000 -4.349 -4.077 -1.634 -99.200 -91.000 PHE 73 1.000 2.349 -6.417 2.505 -99.200 -91.000 TYR 94 0.840 -3.887 -0.593 9.835 -99.200 -91.000 TRP 95 1.040 0.350 -1.490 6.149 -99.200 -91.000 TRP6 95 1.020 0.472 0.346 4.672 -99.200 -91.000 TRP 104 1.040 -15.729 -1.891 -0.667 -99.200 -91.000 TRP6 104 1.020 -16.196 -0.237 0.949 -99.200 -91.000 PHE 106 1.000 -13.117 3.788 -8.830 -99.200 -91.000 HIS 107 0.900 -13.489 -1.361 -7.760 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dhkA12 GLY 1 HA2 0.00 -0.09 0.18 -0.51 4.01 3.60 2dhkA12 GLY 1 HA3 0.00 -0.02 0.16 -0.51 4.01 3.65 2dhkA12 SER 2 H -0.00 0.04 0.08 -0.55 8.46 8.03 2dhkA12 SER 2 HA 0.00 0.02 0.34 -0.75 4.49 4.09 2dhkA12 SER 2 HB2 0.00 -0.03 0.03 -0.04 3.95 3.91 2dhkA12 SER 2 HB3 -0.00 0.01 0.11 -0.04 3.93 4.01 2dhkA12 SER 3 H 0.01 0.13 0.11 -0.55 8.46 8.16 2dhkA12 SER 3 HA 0.01 0.09 0.79 -0.75 4.49 4.63 2dhkA12 SER 3 HB2 0.01 0.13 -0.12 -0.04 3.95 3.92 2dhkA12 SER 3 HB3 0.01 -0.05 0.15 -0.04 3.93 4.00 2dhkA12 GLY 4 H 0.02 0.13 0.02 -0.55 8.43 8.05 2dhkA12 GLY 4 HA2 0.02 0.12 0.56 -0.51 4.01 4.20 2dhkA12 GLY 4 HA3 0.03 0.02 0.37 -0.51 4.01 3.91 2dhkA12 SER 5 H 0.04 0.13 0.14 -0.55 8.46 8.23 2dhkA12 SER 5 HA 0.02 0.21 0.91 -0.75 4.49 4.88 2dhkA12 SER 5 HB2 0.03 0.03 -0.01 -0.04 3.95 3.95 2dhkA12 SER 5 HB3 0.04 -0.02 0.03 -0.04 3.93 3.94 2dhkA12 SER 6 H 0.02 0.12 0.12 -0.55 8.46 8.18 2dhkA12 SER 6 HA 0.03 0.09 0.55 -0.75 4.49 4.41 2dhkA12 SER 6 HB2 0.02 0.03 0.07 -0.04 3.95 4.03 2dhkA12 SER 6 HB3 0.02 -0.03 0.08 -0.04 3.93 3.96 2dhkA12 GLY 7 H 0.04 0.15 0.17 -0.55 8.43 8.23 2dhkA12 GLY 7 HA2 0.02 0.13 0.78 -0.51 4.01 4.42 2dhkA12 GLY 7 HA3 0.02 0.05 0.26 -0.51 4.01 3.83 2dhkA12 LYS 8 H 0.01 0.13 0.12 -0.55 8.42 8.13 2dhkA12 LYS 8 HA 0.02 0.03 0.48 -0.75 4.32 4.10 2dhkA12 LYS 8 HB2 0.02 0.05 0.04 -0.04 1.87 1.93 2dhkA12 LYS 8 HB3 0.01 0.01 0.10 -0.04 1.79 1.86 2dhkA12 LYS 8 HG2 0.00 -0.07 0.14 -0.04 1.46 1.49 2dhkA12 LYS 8 HG3 0.01 0.07 -0.05 -0.04 1.46 1.45 2dhkA12 LYS 8 HD2 0.02 -0.01 0.02 -0.04 1.69 1.68 2dhkA12 LYS 8 HD3 0.00 0.01 0.02 -0.04 1.68 1.67 2dhkA12 LYS 8 HE2 0.00 0.01 0.04 -0.04 2.99 3.00 2dhkA12 LYS 8 HE3 0.00 -0.01 0.06 -0.04 2.99 3.01 2dhkA12 LYS 9 H 0.04 0.09 0.18 -0.55 8.42 8.18 2dhkA12 LYS 9 HA 0.08 0.00 0.34 -0.75 4.32 3.99 2dhkA12 LYS 9 HB2 0.07 0.01 0.17 -0.04 1.87 2.08 2dhkA12 LYS 9 HB3 0.09 -0.02 0.01 -0.04 1.79 1.84 2dhkA12 LYS 9 HG2 0.17 0.01 0.02 -0.04 1.46 1.62 2dhkA12 LYS 9 HG3 0.12 -0.01 0.07 -0.04 1.46 1.60 2dhkA12 LYS 9 HD2 0.15 -0.04 -0.09 -0.04 1.69 1.67 2dhkA12 LYS 9 HD3 0.14 0.05 -0.01 -0.04 1.68 1.81 2dhkA12 LYS 9 HE2 0.07 -0.01 0.02 -0.04 2.99 3.03 2dhkA12 LYS 9 HE3 0.07 -0.00 -0.01 -0.04 2.99 3.00 2dhkA12 LEU 10 H 0.06 0.10 0.16 -0.55 8.37 8.14 2dhkA12 LEU 10 HA -0.14 0.19 0.91 -0.75 4.35 4.56 2dhkA12 LEU 10 HB2 -0.33 0.09 0.03 -0.04 1.64 1.39 2dhkA12 LEU 10 HB3 -0.25 -0.07 0.18 -0.04 1.64 1.45 2dhkA12 LEU 10 HG -0.82 -0.02 -0.32 -0.04 1.64 0.43 2dhkA12 LEU 10 HD13 -1.16 0.01 -0.04 -0.04 0.93 -0.30 2dhkA12 LEU 10 HD23 -0.47 -0.02 -0.08 -0.04 0.89 0.28 2dhkA12 CYS 11 H -0.02 0.32 0.20 -0.55 8.50 8.45 2dhkA12 CYS 11 HA 0.17 0.12 0.86 -0.75 4.58 4.98 2dhkA12 CYS 11 HB2 0.28 0.04 0.16 -0.04 2.97 3.40 2dhkA12 CYS 11 HB3 0.30 -0.00 -0.11 -0.04 2.97 3.11 2dhkA12 GLY 12 H -0.30 0.65 0.33 -0.55 8.43 8.56 2dhkA12 GLY 12 HA2 0.56 -0.03 0.42 -0.51 4.01 4.45 2dhkA12 GLY 12 HA3 0.69 0.10 0.50 -0.51 4.01 4.79 2dhkA12 TYR 13 H 0.66 0.10 0.21 -0.55 8.29 8.71 2dhkA12 TYR 13 HA 0.41 -0.01 0.87 -0.75 4.56 5.08 2dhkA12 TYR 13 HB2 0.30 -0.06 0.19 -0.04 3.06 3.45 2dhkA12 TYR 13 HB3 0.27 0.13 0.07 -0.04 2.98 3.42 2dhkA12 TYR 13 HD2 0.45 0.12 -0.05 -0.04 7.15 7.63 2dhkA12 TYR 13 HE2 0.07 0.01 -0.02 -0.04 6.85 6.87 2dhkA12 LEU 14 H 0.36 0.43 0.34 -0.55 8.37 8.95 2dhkA12 LEU 14 HA -0.04 0.24 0.90 -0.75 4.35 4.69 2dhkA12 LEU 14 HB2 -0.90 -0.03 -0.09 -0.04 1.64 0.58 2dhkA12 LEU 14 HB3 -0.50 -0.08 0.04 -0.04 1.64 1.06 2dhkA12 LEU 14 HG -0.61 0.05 -0.51 -0.04 1.64 0.52 2dhkA12 LEU 14 HD13 -1.17 -0.03 -0.21 -0.04 0.93 -0.52 2dhkA12 LEU 14 HD23 -0.39 0.15 -0.10 -0.04 0.89 0.50 2dhkA12 SER 15 H -0.11 0.32 0.21 -0.55 8.46 8.34 2dhkA12 SER 15 HA 0.19 0.37 1.07 -0.75 4.49 5.37 2dhkA12 SER 15 HB2 -0.15 0.02 0.11 -0.04 3.95 3.89 2dhkA12 SER 15 HB3 0.26 -0.04 -0.06 -0.04 3.93 4.05 2dhkA12 LYS 16 H 0.21 0.43 0.23 -0.55 8.42 8.73 2dhkA12 LYS 16 HA 0.07 0.11 0.67 -0.75 4.32 4.42 2dhkA12 LYS 16 HB2 0.08 -0.06 -0.01 -0.04 1.87 1.84 2dhkA12 LYS 16 HB3 0.09 0.03 0.10 -0.04 1.79 1.96 2dhkA12 LYS 16 HG2 -0.01 0.02 -0.33 -0.04 1.46 1.10 2dhkA12 LYS 16 HG3 -0.03 0.12 -0.07 -0.04 1.46 1.44 2dhkA12 LYS 16 HD2 -0.14 -0.04 -0.09 -0.04 1.69 1.38 2dhkA12 LYS 16 HD3 -0.01 -0.01 -0.09 -0.04 1.68 1.53 2dhkA12 LYS 16 HE2 -0.05 -0.05 -0.06 -0.04 2.99 2.79 2dhkA12 LYS 16 HE3 -0.06 -0.01 -0.09 -0.04 2.99 2.79 2dhkA12 PHE 17 H -0.02 0.37 0.32 -0.55 8.34 8.46 2dhkA12 PHE 17 HA -0.52 0.24 0.66 -0.75 4.62 4.25 2dhkA12 PHE 17 HB2 -1.74 0.04 0.03 -0.04 3.15 1.44 2dhkA12 PHE 17 HB3 -0.63 -0.01 0.02 -0.04 3.06 2.40 2dhkA12 PHE 17 HD2 -1.10 0.04 -0.28 -0.04 7.28 5.90 2dhkA12 PHE 17 HE2 -0.45 -0.03 -0.11 -0.04 7.38 6.75 2dhkA12 PHE 17 HZ -0.25 0.09 -0.17 -0.04 7.32 6.95 2dhkA12 GLY 18 H -1.32 0.01 0.14 -0.55 8.43 6.71 2dhkA12 GLY 18 HA2 -0.55 0.01 0.44 -0.51 4.01 3.41 2dhkA12 GLY 18 HA3 -0.35 0.01 0.53 -0.51 4.01 3.69 2dhkA12 GLY 19 H -0.14 0.08 0.22 -0.55 8.43 8.04 2dhkA12 GLY 19 HA2 -0.05 -0.01 0.29 -0.51 4.01 3.73 2dhkA12 GLY 19 HA3 -0.06 0.12 0.56 -0.51 4.01 4.12 2dhkA12 LYS 20 H -0.03 0.10 0.11 -0.55 8.42 8.05 2dhkA12 LYS 20 HA -0.04 0.04 0.52 -0.75 4.32 4.09 2dhkA12 LYS 20 HB2 -0.01 -0.03 0.15 -0.04 1.87 1.94 2dhkA12 LYS 20 HB3 -0.01 0.01 0.19 -0.04 1.79 1.94 2dhkA12 LYS 20 HG2 -0.02 0.01 -0.07 -0.04 1.46 1.34 2dhkA12 LYS 20 HG3 -0.02 0.00 0.03 -0.04 1.46 1.43 2dhkA12 LYS 20 HD2 -0.00 -0.01 0.03 -0.04 1.69 1.67 2dhkA12 LYS 20 HD3 -0.01 -0.00 -0.00 -0.04 1.68 1.63 2dhkA12 LYS 20 HE2 0.00 -0.00 0.01 -0.04 2.99 2.96 2dhkA12 LYS 20 HE3 -0.00 0.01 0.00 -0.04 2.99 2.96 2dhkA12 GLY 21 H -0.06 0.23 0.21 -0.55 8.43 8.27 2dhkA12 GLY 21 HA2 -0.04 0.00 0.36 -0.51 4.01 3.82 2dhkA12 GLY 21 HA3 -0.07 0.13 0.45 -0.51 4.01 4.02 2dhkA12 PRO 22 HA -0.05 0.09 0.43 -0.51 4.44 4.40 2dhkA12 PRO 22 HB2 -0.03 0.02 0.06 -0.04 2.28 2.29 2dhkA12 PRO 22 HB3 -0.03 0.01 0.12 -0.04 2.02 2.08 2dhkA12 PRO 22 HG2 -0.04 0.03 -0.00 -0.04 2.03 1.98 2dhkA12 PRO 22 HG3 -0.03 0.03 0.06 -0.04 2.03 2.05 2dhkA12 PRO 22 HD2 -0.04 0.13 0.20 -0.04 3.68 3.93 2dhkA12 PRO 22 HD3 -0.03 0.11 0.15 -0.04 3.65 3.84 2dhkA12 ILE 23 H -0.09 0.05 -0.64 -0.55 8.25 7.03 2dhkA12 ILE 23 HA -0.09 0.19 0.86 -0.75 4.18 4.39 2dhkA12 ILE 23 HB -0.07 -0.02 0.06 -0.04 1.89 1.82 2dhkA12 ILE 23 HG12 -0.12 0.04 -0.48 -0.04 1.49 0.89 2dhkA12 ILE 23 HG13 -0.06 0.01 -0.15 -0.04 1.21 0.97 2dhkA12 ILE 23 HG23 -0.04 -0.02 -0.25 -0.04 0.93 0.57 2dhkA12 ILE 23 HD13 -0.05 -0.02 -0.07 -0.04 0.88 0.69 2dhkA12 ARG 24 H -0.16 0.14 0.12 -0.55 8.46 8.01 2dhkA12 ARG 24 HA -0.60 0.18 0.93 -0.75 4.34 4.09 2dhkA12 ARG 24 HB2 -0.20 -0.01 0.13 -0.04 1.90 1.78 2dhkA12 ARG 24 HB3 -1.16 -0.04 0.01 -0.04 1.80 0.58 2dhkA12 ARG 24 HG2 -0.28 0.10 -0.18 -0.04 1.67 1.27 2dhkA12 ARG 24 HG3 -0.14 0.00 -0.04 -0.04 1.67 1.45 2dhkA12 ARG 24 HD2 0.02 -0.02 -0.02 -0.04 3.22 3.16 2dhkA12 ARG 24 HD3 -0.13 -0.02 -0.04 -0.04 3.22 2.98 2dhkA12 GLY 25 H -0.87 0.22 0.25 -0.55 8.43 7.48 2dhkA12 GLY 25 HA2 0.01 0.06 0.65 -0.51 4.01 4.21 2dhkA12 GLY 25 HA3 -0.11 0.10 0.25 -0.51 4.01 3.74 2dhkA12 TRP 26 H 0.41 0.08 0.13 -0.55 7.97 8.04 2dhkA12 TRP 26 HA 0.29 0.21 0.45 -0.75 4.62 4.81 2dhkA12 TRP 26 HB2 0.10 -0.02 0.04 -0.04 3.23 3.31 2dhkA12 TRP 26 HB3 0.08 -0.00 -0.09 -0.04 3.23 3.17 2dhkA12 TRP 26 HD1 0.07 0.01 0.02 -0.04 7.22 7.27 2dhkA12 TRP 26 HE1 -0.40 -0.00 -0.05 -0.04 10.20 9.71 2dhkA12 TRP 26 HE3 0.01 0.05 -0.40 -0.04 7.59 7.21 2dhkA12 TRP 26 HZ2 -0.51 -0.04 -0.08 -0.04 7.44 6.77 2dhkA12 TRP 26 HZ3 -0.20 0.09 0.02 -0.04 7.13 7.00 2dhkA12 TRP 26 HH2 -0.31 -0.03 -0.17 -0.04 7.19 6.64 2dhkA12 LYS 27 H 0.36 0.34 0.11 -0.55 8.42 8.67 2dhkA12 LYS 27 HA 0.16 0.09 0.82 -0.75 4.32 4.64 2dhkA12 LYS 27 HB2 0.11 0.09 0.06 -0.04 1.87 2.08 2dhkA12 LYS 27 HB3 0.11 -0.02 -0.08 -0.04 1.79 1.76 2dhkA12 LYS 27 HG2 0.05 -0.05 -0.07 -0.04 1.46 1.35 2dhkA12 LYS 27 HG3 0.08 0.05 -0.03 -0.04 1.46 1.52 2dhkA12 LYS 27 HD2 0.03 0.00 -0.81 -0.04 1.69 0.87 2dhkA12 LYS 27 HD3 -0.00 0.05 -0.19 -0.04 1.68 1.50 2dhkA12 LYS 27 HE2 -0.10 0.32 -0.02 -0.04 2.99 3.14 2dhkA12 LYS 27 HE3 -0.02 -0.11 -0.07 -0.04 2.99 2.76 2dhkA12 SER 28 H 0.14 0.15 0.11 -0.55 8.46 8.32 2dhkA12 SER 28 HA 0.18 0.10 0.62 -0.75 4.49 4.64 2dhkA12 SER 28 HB2 0.14 0.03 0.06 -0.04 3.95 4.14 2dhkA12 SER 28 HB3 0.10 -0.03 0.10 -0.04 3.93 4.07 2dhkA12 ARG 29 H 0.29 0.59 0.55 -0.55 8.46 9.34 2dhkA12 ARG 29 HA 0.27 0.32 0.97 -0.75 4.34 5.15 2dhkA12 ARG 29 HB2 0.28 -0.05 -0.03 -0.04 1.90 2.06 2dhkA12 ARG 29 HB3 0.05 -0.03 -0.10 -0.04 1.80 1.68 2dhkA12 ARG 29 HG2 0.15 0.11 -0.31 -0.04 1.67 1.59 2dhkA12 ARG 29 HG3 0.14 0.05 -0.22 -0.04 1.67 1.60 2dhkA12 ARG 29 HD2 -0.01 -0.01 -0.16 -0.04 3.22 3.00 2dhkA12 ARG 29 HD3 0.13 -0.06 -0.12 -0.04 3.22 3.13 2dhkA12 TRP 30 H 0.29 0.61 0.12 -0.55 7.97 8.44 2dhkA12 TRP 30 HA -0.13 0.05 0.99 -0.75 4.62 4.78 2dhkA12 TRP 30 HB2 -0.17 -0.08 -0.06 -0.04 3.23 2.89 2dhkA12 TRP 30 HB3 0.05 0.23 -0.08 -0.04 3.23 3.39 2dhkA12 TRP 30 HD1 0.20 0.06 -0.31 -0.04 7.22 7.12 2dhkA12 TRP 30 HE1 0.18 0.06 -0.19 -0.04 10.20 10.21 2dhkA12 TRP 30 HE3 -2.40 -0.02 -0.08 -0.04 7.59 5.05 2dhkA12 TRP 30 HZ2 0.09 0.01 -0.08 -0.04 7.44 7.42 2dhkA12 TRP 30 HZ3 -0.01 -0.09 -0.08 -0.04 7.13 6.91 2dhkA12 TRP 30 HH2 0.12 -0.01 -0.08 -0.04 7.19 7.18 2dhkA12 PHE 31 H -0.41 0.32 0.26 -0.55 8.34 7.97 2dhkA12 PHE 31 HA -0.39 0.18 1.09 -0.75 4.62 4.75 2dhkA12 PHE 31 HB2 -0.43 0.14 0.09 -0.04 3.15 2.91 2dhkA12 PHE 31 HB3 -0.31 0.00 -0.10 -0.04 3.06 2.61 2dhkA12 PHE 31 HD2 -0.14 -0.02 -0.26 -0.04 7.28 6.83 2dhkA12 PHE 31 HE2 -0.33 0.02 -0.23 -0.04 7.38 6.80 2dhkA12 PHE 31 HZ -0.71 -0.00 -0.18 -0.04 7.32 6.39 2dhkA12 PHE 32 H -0.50 0.89 0.40 -0.55 8.34 8.58 2dhkA12 PHE 32 HA -0.06 0.03 0.92 -0.75 4.62 4.75 2dhkA12 PHE 32 HB2 0.14 0.02 0.07 -0.04 3.15 3.34 2dhkA12 PHE 32 HB3 -0.36 -0.05 -0.22 -0.04 3.06 2.40 2dhkA12 PHE 32 HD2 0.10 0.03 -0.42 -0.04 7.28 6.94 2dhkA12 PHE 32 HE2 0.03 -0.02 -0.16 -0.04 7.38 7.19 2dhkA12 PHE 32 HZ -0.05 0.05 -0.06 -0.04 7.32 7.22 2dhkA12 TYR 33 H 0.38 0.54 0.37 -0.55 8.29 9.03 2dhkA12 TYR 33 HA 0.16 0.04 0.79 -0.75 4.56 4.81 2dhkA12 TYR 33 HB2 0.11 0.00 0.10 -0.04 3.06 3.23 2dhkA12 TYR 33 HB3 0.09 0.02 0.25 -0.04 2.98 3.30 2dhkA12 TYR 33 HD2 0.10 -0.05 -0.17 -0.04 7.15 6.99 2dhkA12 TYR 33 HE2 0.08 0.01 -0.15 -0.04 6.85 6.75 2dhkA12 ASP 34 H -0.47 0.65 0.35 -0.55 8.40 8.38 2dhkA12 ASP 34 HA 0.06 0.20 1.02 -0.75 4.63 5.16 2dhkA12 ASP 34 HB2 0.19 0.10 0.07 -0.04 2.71 3.03 2dhkA12 ASP 34 HB3 0.12 -0.09 0.29 -0.04 2.70 2.98 2dhkA12 GLU 35 H 0.08 0.31 0.07 -0.55 8.60 8.52 2dhkA12 GLU 35 HA 0.17 0.10 0.43 -0.75 4.29 4.24 2dhkA12 GLU 35 HB2 0.17 0.08 0.13 -0.04 2.09 2.43 2dhkA12 GLU 35 HB3 0.40 0.02 0.07 -0.04 1.99 2.44 2dhkA12 GLU 35 HG2 0.09 -0.03 -0.03 -0.04 2.34 2.33 2dhkA12 GLU 35 HG3 0.11 0.06 -0.00 -0.04 2.34 2.47 2dhkA12 ARG 36 H -0.02 -0.07 -0.69 -0.55 8.46 7.13 2dhkA12 ARG 36 HA 0.02 0.20 0.59 -0.75 4.34 4.39 2dhkA12 ARG 36 HB2 -0.03 -0.03 0.03 -0.04 1.90 1.82 2dhkA12 ARG 36 HB3 -0.01 0.07 0.03 -0.04 1.80 1.84 2dhkA12 ARG 36 HG2 0.00 0.07 -0.01 -0.04 1.67 1.69 2dhkA12 ARG 36 HG3 0.01 -0.15 -0.01 -0.04 1.67 1.47 2dhkA12 ARG 36 HD2 -0.02 0.01 0.01 -0.04 3.22 3.17 2dhkA12 ARG 36 HD3 -0.06 -0.00 0.01 -0.04 3.22 3.13 2dhkA12 LYS 37 H -0.02 0.08 -0.04 -0.55 8.42 7.89 2dhkA12 LYS 37 HA 0.01 0.29 0.84 -0.75 4.32 4.70 2dhkA12 LYS 37 HB2 0.16 -0.06 0.02 -0.04 1.87 1.95 2dhkA12 LYS 37 HB3 0.06 0.04 0.11 -0.04 1.79 1.96 2dhkA12 LYS 37 HG2 0.01 0.10 -0.11 -0.04 1.46 1.42 2dhkA12 LYS 37 HG3 -0.01 -0.13 -0.25 -0.04 1.46 1.02 2dhkA12 LYS 37 HD2 -0.00 -0.03 -0.05 -0.04 1.69 1.57 2dhkA12 LYS 37 HD3 0.10 0.02 -0.04 -0.04 1.68 1.72 2dhkA12 LYS 37 HE2 -0.05 -0.02 -0.06 -0.04 2.99 2.82 2dhkA12 LYS 37 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.90 2dhkA12 CYS 38 H -0.04 0.10 -0.24 -0.55 8.50 7.78 2dhkA12 CYS 38 HA -0.02 0.01 0.30 -0.75 4.58 4.11 2dhkA12 CYS 38 HB2 -0.04 0.12 -0.14 -0.04 2.97 2.87 2dhkA12 CYS 38 HB3 0.03 -0.06 0.18 -0.04 2.97 3.08 2dhkA12 GLN 39 H -0.14 0.27 -0.08 -0.55 8.47 7.98 2dhkA12 GLN 39 HA -0.06 0.09 0.91 -0.75 4.36 4.54 2dhkA12 GLN 39 HB2 0.10 -0.02 -0.14 -0.04 2.15 2.05 2dhkA12 GLN 39 HB3 -0.52 -0.05 -0.17 -0.04 2.02 1.24 2dhkA12 GLN 39 HG2 -0.11 -0.13 -0.03 -0.04 2.40 2.09 2dhkA12 GLN 39 HG3 -0.05 0.29 -0.21 -0.04 2.39 2.38 2dhkA12 GLN 39 HE21 -0.07 0.02 -0.04 -0.04 6.97 6.84 2dhkA12 GLN 39 HE22 -0.07 0.01 -0.06 -0.04 7.69 7.53 2dhkA12 LEU 40 H -0.12 0.48 0.21 -0.55 8.37 8.39 2dhkA12 LEU 40 HA 0.01 0.10 1.01 -0.75 4.35 4.72 2dhkA12 LEU 40 HB2 0.22 -0.01 0.04 -0.04 1.64 1.85 2dhkA12 LEU 40 HB3 0.09 0.02 0.23 -0.04 1.64 1.94 2dhkA12 LEU 40 HG 0.18 0.05 -0.31 -0.04 1.64 1.51 2dhkA12 LEU 40 HD13 0.37 -0.02 -0.22 -0.04 0.93 1.01 2dhkA12 LEU 40 HD23 0.20 -0.01 -0.13 -0.04 0.89 0.91 2dhkA12 TYR 41 H -0.16 0.41 0.35 -0.55 8.29 8.34 2dhkA12 TYR 41 HA -0.40 0.27 1.07 -0.75 4.56 4.75 2dhkA12 TYR 41 HB2 -1.23 0.02 0.07 -0.04 3.06 1.88 2dhkA12 TYR 41 HB3 -0.41 0.03 0.03 -0.04 2.98 2.59 2dhkA12 TYR 41 HD2 -0.15 0.09 -0.13 -0.04 7.15 6.92 2dhkA12 TYR 41 HE2 -0.08 -0.01 -0.09 -0.04 6.85 6.63 2dhkA12 TYR 42 H -0.63 0.56 0.35 -0.55 8.29 8.02 2dhkA12 TYR 42 HA -0.58 0.15 0.97 -0.75 4.56 4.35 2dhkA12 TYR 42 HB2 -1.73 0.13 -0.06 -0.04 3.06 1.36 2dhkA12 TYR 42 HB3 -1.16 -0.07 -0.19 -0.04 2.98 1.52 2dhkA12 TYR 42 HD2 -0.28 0.01 -0.36 -0.04 7.15 6.48 2dhkA12 TYR 42 HE2 -0.05 0.00 -0.14 -0.04 6.85 6.62 2dhkA12 SER 43 H 0.12 0.64 0.33 -0.55 8.46 9.00 2dhkA12 SER 43 HA 0.08 0.08 1.00 -0.75 4.49 4.90 2dhkA12 SER 43 HB2 0.16 -0.04 0.20 -0.04 3.95 4.23 2dhkA12 SER 43 HB3 0.17 -0.05 0.03 -0.04 3.93 4.03 2dhkA12 ARG 44 H 0.13 0.20 0.23 -0.55 8.46 8.47 2dhkA12 ARG 44 HA 0.17 0.07 0.44 -0.75 4.34 4.26 2dhkA12 ARG 44 HB2 0.11 0.04 0.06 -0.04 1.90 2.07 2dhkA12 ARG 44 HB3 0.10 0.04 0.18 -0.04 1.80 2.08 2dhkA12 ARG 44 HG2 0.09 0.04 0.18 -0.04 1.67 1.93 2dhkA12 ARG 44 HG3 0.11 -0.12 0.10 -0.04 1.67 1.72 2dhkA12 ARG 44 HD2 0.06 0.03 0.04 -0.04 3.22 3.32 2dhkA12 ARG 44 HD3 0.06 -0.00 0.02 -0.04 3.22 3.25 2dhkA12 THR 45 H 0.20 0.15 -0.39 -0.55 8.28 7.69 2dhkA12 THR 45 HA 0.34 0.17 0.57 -0.75 4.39 4.71 2dhkA12 THR 45 HB 0.11 -0.06 0.13 -0.04 4.32 4.46 2dhkA12 THR 45 HG23 0.13 0.03 -0.30 -0.04 1.22 1.04 2dhkA12 ALA 46 H -0.12 0.18 0.10 -0.55 8.40 8.00 2dhkA12 ALA 46 HA -0.50 0.17 0.30 -0.75 4.34 3.56 2dhkA12 ALA 46 HB3 -0.84 0.02 0.01 -0.04 1.41 0.56 2dhkA12 GLN 47 H -0.06 0.02 -0.20 -0.55 8.47 7.68 2dhkA12 GLN 47 HA -0.05 0.09 0.31 -0.75 4.36 3.96 2dhkA12 GLN 47 HB2 0.00 -0.05 -0.00 -0.04 2.15 2.06 2dhkA12 GLN 47 HB3 -0.01 0.05 -0.04 -0.04 2.02 1.98 2dhkA12 GLN 47 HG2 -0.04 -0.07 0.02 -0.04 2.40 2.27 2dhkA12 GLN 47 HG3 -0.01 0.03 0.00 -0.04 2.39 2.37 2dhkA12 GLN 47 HE21 -0.06 -0.04 -0.06 -0.04 6.97 6.76 2dhkA12 GLN 47 HE22 -0.04 0.03 -0.01 -0.04 7.69 7.63 2dhkA12 ASP 48 H 0.04 0.05 -0.58 -0.55 8.40 7.36 2dhkA12 ASP 48 HA 0.03 0.05 0.48 -0.75 4.63 4.44 2dhkA12 ASP 48 HB2 0.10 -0.03 0.10 -0.04 2.71 2.84 2dhkA12 ASP 48 HB3 0.08 0.15 0.15 -0.04 2.70 3.03 2dhkA12 ALA 49 H 0.01 0.49 0.11 -0.55 8.40 8.46 2dhkA12 ALA 49 HA -0.00 0.07 0.22 -0.75 4.34 3.87 2dhkA12 ALA 49 HB3 -0.02 -0.00 0.05 -0.04 1.41 1.40 2dhkA12 ASN 50 H 0.04 -0.07 -0.60 -0.55 8.53 7.34 2dhkA12 ASN 50 HA 0.04 0.08 0.43 -0.75 4.76 4.56 2dhkA12 ASN 50 HB2 0.04 -0.05 0.02 -0.04 2.88 2.85 2dhkA12 ASN 50 HB3 0.03 0.05 -0.03 -0.04 2.79 2.80 2dhkA12 ASN 50 HD21 0.01 0.08 -0.09 -0.04 7.03 6.98 2dhkA12 ASN 50 HD22 0.01 -0.01 -0.04 -0.04 7.74 7.65 2dhkA12 PRO 51 HA 0.15 -0.00 0.28 -0.51 4.44 4.35 2dhkA12 PRO 51 HB2 0.17 0.01 -0.10 -0.04 2.28 2.32 2dhkA12 PRO 51 HB3 0.31 0.01 -0.02 -0.04 2.02 2.27 2dhkA12 PRO 51 HG2 0.11 0.00 0.05 -0.04 2.03 2.16 2dhkA12 PRO 51 HG3 -0.01 -0.01 0.04 -0.04 2.03 2.01 2dhkA12 PRO 51 HD2 0.05 -0.01 0.20 -0.04 3.68 3.88 2dhkA12 PRO 51 HD3 0.11 0.41 0.33 -0.04 3.65 4.46 2dhkA12 LEU 52 H -0.04 0.12 0.29 -0.55 8.37 8.20 2dhkA12 LEU 52 HA -0.04 0.02 0.41 -0.75 4.35 3.99 2dhkA12 LEU 52 HB2 -0.21 0.15 0.35 -0.04 1.64 1.90 2dhkA12 LEU 52 HB3 -0.05 -0.02 0.10 -0.04 1.64 1.63 2dhkA12 LEU 52 HG 0.04 -0.04 0.36 -0.04 1.64 1.96 2dhkA12 LEU 52 HD13 0.11 -0.01 0.11 -0.04 0.93 1.10 2dhkA12 LEU 52 HD23 0.03 0.01 0.10 -0.04 0.89 0.99 2dhkA12 ASP 53 H -0.63 0.34 0.14 -0.55 8.40 7.71 2dhkA12 ASP 53 HA -0.19 0.19 0.69 -0.75 4.63 4.57 2dhkA12 ASP 53 HB2 -0.43 -0.07 -0.05 -0.04 2.71 2.12 2dhkA12 ASP 53 HB3 -0.23 0.04 0.04 -0.04 2.70 2.51 2dhkA12 SER 54 H -0.24 0.21 0.18 -0.55 8.46 8.07 2dhkA12 SER 54 HA -0.53 0.35 1.00 -0.75 4.49 4.55 2dhkA12 SER 54 HB2 -1.28 -0.08 -0.15 -0.04 3.95 2.39 2dhkA12 SER 54 HB3 -1.04 0.03 -0.21 -0.04 3.93 2.66 2dhkA12 ILE 55 H -0.28 0.49 0.21 -0.55 8.25 8.12 2dhkA12 ILE 55 HA -0.06 0.16 0.92 -0.75 4.18 4.44 2dhkA12 ILE 55 HB 0.08 -0.04 0.08 -0.04 1.89 1.97 2dhkA12 ILE 55 HG12 0.16 -0.02 -0.12 -0.04 1.49 1.46 2dhkA12 ILE 55 HG13 0.07 0.16 -0.33 -0.04 1.21 1.06 2dhkA12 ILE 55 HG23 0.06 0.01 -0.18 -0.04 0.93 0.78 2dhkA12 ILE 55 HD13 0.26 0.06 -0.23 -0.04 0.88 0.93 2dhkA12 ASP 56 H -0.05 0.20 0.07 -0.55 8.40 8.07 2dhkA12 ASP 56 HA -0.05 0.06 0.54 -0.75 4.63 4.43 2dhkA12 ASP 56 HB2 -0.05 0.06 0.11 -0.04 2.71 2.79 2dhkA12 ASP 56 HB3 -0.03 0.01 0.15 -0.04 2.70 2.80 2dhkA12 LEU 57 H 0.06 0.22 0.38 -0.55 8.37 8.49 2dhkA12 LEU 57 HA 0.13 0.10 0.47 -0.75 4.35 4.30 2dhkA12 LEU 57 HB2 0.24 0.04 0.10 -0.04 1.64 1.99 2dhkA12 LEU 57 HB3 0.37 0.08 0.04 -0.04 1.64 2.09 2dhkA12 LEU 57 HG 0.20 0.01 0.10 -0.04 1.64 1.91 2dhkA12 LEU 57 HD13 0.43 -0.01 -0.06 -0.04 0.93 1.24 2dhkA12 LEU 57 HD23 0.38 0.01 -0.08 -0.04 0.89 1.16 2dhkA12 SER 58 H 0.03 0.11 0.01 -0.55 8.46 8.06 2dhkA12 SER 58 HA 0.04 0.06 0.38 -0.75 4.49 4.21 2dhkA12 SER 58 HB2 -0.08 -0.08 0.04 -0.04 3.95 3.79 2dhkA12 SER 58 HB3 -0.19 0.06 0.03 -0.04 3.93 3.79 2dhkA12 SER 59 H 0.00 0.05 -0.51 -0.55 8.46 7.45 2dhkA12 SER 59 HA 0.05 0.23 0.85 -0.75 4.49 4.86 2dhkA12 SER 59 HB2 -0.00 -0.05 0.07 -0.04 3.95 3.93 2dhkA12 SER 59 HB3 0.01 -0.02 0.21 -0.04 3.93 4.09 2dhkA12 ALA 60 H -0.04 0.75 -0.28 -0.55 8.40 8.28 2dhkA12 ALA 60 HA -0.10 0.25 0.98 -0.75 4.34 4.72 2dhkA12 ALA 60 HB3 -0.05 0.04 -0.03 -0.04 1.41 1.33 2dhkA12 VAL 61 H -0.16 0.61 0.21 -0.55 8.24 8.35 2dhkA12 VAL 61 HA -0.43 0.16 0.89 -0.75 4.13 4.00 2dhkA12 VAL 61 HB -0.10 0.04 0.02 -0.04 2.12 2.03 2dhkA12 VAL 61 HG13 -0.06 0.00 0.16 -0.04 0.97 1.04 2dhkA12 VAL 61 HG23 -0.04 -0.00 -0.18 -0.04 0.95 0.68 2dhkA12 PHE 62 H -0.57 0.22 0.16 -0.55 8.34 7.60 2dhkA12 PHE 62 HA 0.08 0.17 0.80 -0.75 4.62 4.92 2dhkA12 PHE 62 HB2 0.01 0.01 0.08 -0.04 3.15 3.20 2dhkA12 PHE 62 HB3 0.03 -0.05 -0.01 -0.04 3.06 2.98 2dhkA12 PHE 62 HD2 0.05 -0.02 -0.05 -0.04 7.28 7.21 2dhkA12 PHE 62 HE2 0.08 -0.04 -0.14 -0.04 7.38 7.23 2dhkA12 PHE 62 HZ 0.09 0.04 -0.11 -0.04 7.32 7.30 2dhkA12 ASP 63 H 0.20 0.69 0.45 -0.55 8.40 9.19 2dhkA12 ASP 63 HA 0.10 0.22 0.92 -0.75 4.63 5.11 2dhkA12 ASP 63 HB2 0.06 0.05 -0.10 -0.04 2.71 2.67 2dhkA12 ASP 63 HB3 0.07 -0.04 -0.01 -0.04 2.70 2.68 2dhkA12 CYS 64 H 0.07 0.23 0.17 -0.55 8.50 8.42 2dhkA12 CYS 64 HA 0.14 0.16 1.16 -0.75 4.58 5.28 2dhkA12 CYS 64 HB2 0.06 0.04 0.11 -0.04 2.97 3.14 2dhkA12 CYS 64 HB3 0.08 -0.01 -0.02 -0.04 2.97 2.97 2dhkA12 LYS 65 H 0.07 0.33 0.03 -0.55 8.42 8.30 2dhkA12 LYS 65 HA 0.03 0.14 0.36 -0.75 4.32 4.09 2dhkA12 LYS 65 HB2 0.02 0.04 -0.12 -0.04 1.87 1.77 2dhkA12 LYS 65 HB3 0.02 -0.18 0.01 -0.04 1.79 1.59 2dhkA12 LYS 65 HG2 0.02 0.03 -0.21 -0.04 1.46 1.26 2dhkA12 LYS 65 HG3 0.01 0.06 -0.13 -0.04 1.46 1.36 2dhkA12 LYS 65 HD2 0.01 -0.07 0.03 -0.04 1.69 1.62 2dhkA12 LYS 65 HD3 0.00 0.07 -0.07 -0.04 1.68 1.64 2dhkA12 LYS 65 HE2 -0.00 0.06 -0.06 -0.04 2.99 2.95 2dhkA12 LYS 65 HE3 0.01 -0.13 -0.00 -0.04 2.99 2.82 2dhkA12 ALA 66 H 0.01 0.15 0.12 -0.55 8.40 8.14 2dhkA12 ALA 66 HA 0.01 0.18 0.48 -0.75 4.34 4.25 2dhkA12 ALA 66 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 2dhkA12 ASP 67 H 0.01 0.09 -0.11 -0.55 8.40 7.84 2dhkA12 ASP 67 HA -0.00 0.19 0.56 -0.75 4.63 4.62 2dhkA12 ASP 67 HB2 -0.01 0.04 0.14 -0.04 2.71 2.83 2dhkA12 ASP 67 HB3 -0.00 0.04 0.07 -0.04 2.70 2.77 2dhkA12 ALA 68 H 0.01 0.50 -1.09 -0.55 8.40 7.27 2dhkA12 ALA 68 HA 0.02 -0.14 0.40 -0.75 4.34 3.86 2dhkA12 ALA 68 HB3 0.03 0.14 0.03 -0.04 1.41 1.57 2dhkA12 GLU 69 H 0.00 0.18 -0.33 -0.55 8.60 7.91 2dhkA12 GLU 69 HA 0.00 0.03 0.29 -0.75 4.29 3.86 2dhkA12 GLU 69 HB2 -0.01 0.03 0.00 -0.04 2.09 2.08 2dhkA12 GLU 69 HB3 -0.00 0.03 0.08 -0.04 1.99 2.06 2dhkA12 GLU 69 HG2 -0.01 -0.03 -0.11 -0.04 2.34 2.14 2dhkA12 GLU 69 HG3 -0.01 0.04 -0.05 -0.04 2.34 2.28 2dhkA12 GLU 70 H -0.02 0.33 -0.62 -0.55 8.60 7.74 2dhkA12 GLU 70 HA -0.03 0.06 0.62 -0.75 4.29 4.19 2dhkA12 GLU 70 HB2 -0.05 -0.05 0.05 -0.04 2.09 2.00 2dhkA12 GLU 70 HB3 -0.06 0.09 0.08 -0.04 1.99 2.05 2dhkA12 GLU 70 HG2 -0.14 0.02 -0.31 -0.04 2.34 1.87 2dhkA12 GLU 70 HG3 -0.09 0.05 0.01 -0.04 2.34 2.27 2dhkA12 GLY 71 H -0.02 0.05 0.02 -0.55 8.43 7.94 2dhkA12 GLY 71 HA2 0.03 0.01 0.13 -0.51 4.01 3.68 2dhkA12 GLY 71 HA3 -0.00 0.19 0.51 -0.51 4.01 4.19 2dhkA12 ILE 72 H 0.03 0.14 0.20 -0.55 8.25 8.07 2dhkA12 ILE 72 HA -0.07 0.15 1.08 -0.75 4.18 4.58 2dhkA12 ILE 72 HB -0.00 -0.14 -0.08 -0.04 1.89 1.62 2dhkA12 ILE 72 HG12 -0.11 0.02 -0.13 -0.04 1.49 1.23 2dhkA12 ILE 72 HG13 -0.21 0.17 -0.38 -0.04 1.21 0.74 2dhkA12 ILE 72 HG23 0.00 0.03 -0.05 -0.04 0.93 0.87 2dhkA12 ILE 72 HD13 -0.06 -0.02 -0.19 -0.04 0.88 0.57 2dhkA12 PHE 73 H -0.43 0.61 0.38 -0.55 8.34 8.35 2dhkA12 PHE 73 HA 0.02 0.01 1.01 -0.75 4.62 4.91 2dhkA12 PHE 73 HB2 0.03 0.11 0.20 -0.04 3.15 3.45 2dhkA12 PHE 73 HB3 0.00 -0.06 -0.09 -0.04 3.06 2.86 2dhkA12 PHE 73 HD2 -0.04 -0.07 -0.26 -0.04 7.28 6.87 2dhkA12 PHE 73 HE2 -0.27 -0.03 -0.36 -0.04 7.38 6.68 2dhkA12 PHE 73 HZ -0.63 0.02 -0.32 -0.04 7.32 6.34 2dhkA12 GLU 74 H 0.26 0.63 0.29 -0.55 8.60 9.24 2dhkA12 GLU 74 HA -0.01 0.10 0.89 -0.75 4.29 4.52 2dhkA12 GLU 74 HB2 0.05 -0.09 -0.15 -0.04 2.09 1.86 2dhkA12 GLU 74 HB3 0.03 0.05 -0.11 -0.04 1.99 1.92 2dhkA12 GLU 74 HG2 -0.01 0.06 -0.03 -0.04 2.34 2.32 2dhkA12 GLU 74 HG3 -0.03 0.21 -0.10 -0.04 2.34 2.37 2dhkA12 ILE 75 H 0.07 0.66 0.23 -0.55 8.25 8.66 2dhkA12 ILE 75 HA 0.13 0.29 0.89 -0.75 4.18 4.74 2dhkA12 ILE 75 HB 0.11 -0.07 0.17 -0.04 1.89 2.05 2dhkA12 ILE 75 HG12 0.51 0.04 -0.23 -0.04 1.49 1.77 2dhkA12 ILE 75 HG13 0.28 -0.09 -0.18 -0.04 1.21 1.18 2dhkA12 ILE 75 HG23 0.12 0.03 -0.27 -0.04 0.93 0.76 2dhkA12 ILE 75 HD13 0.27 0.01 -0.15 -0.04 0.88 0.96 2dhkA12 LYS 76 H 0.00 0.72 0.25 -0.55 8.42 8.84 2dhkA12 LYS 76 HA 0.00 -0.01 0.65 -0.75 4.32 4.21 2dhkA12 LYS 76 HB2 -0.02 0.10 0.21 -0.04 1.87 2.12 2dhkA12 LYS 76 HB3 -0.01 0.03 -0.00 -0.04 1.79 1.76 2dhkA12 LYS 76 HG2 0.00 0.01 -0.03 -0.04 1.46 1.40 2dhkA12 LYS 76 HG3 0.00 -0.01 -0.02 -0.04 1.46 1.39 2dhkA12 LYS 76 HD2 0.02 -0.03 -0.13 -0.04 1.69 1.50 2dhkA12 LYS 76 HD3 0.02 -0.03 -0.21 -0.04 1.68 1.42 2dhkA12 LYS 76 HE2 0.01 -0.01 -0.06 -0.04 2.99 2.89 2dhkA12 LYS 76 HE3 0.03 -0.06 -0.08 -0.04 2.99 2.85 2dhkA12 THR 77 H -0.00 0.16 0.15 -0.55 8.28 8.04 2dhkA12 THR 77 HA -0.02 0.42 1.03 -0.75 4.39 5.07 2dhkA12 THR 77 HB -0.01 0.07 0.11 -0.04 4.32 4.45 2dhkA12 THR 77 HG23 0.01 -0.00 -0.33 -0.04 1.22 0.86 2dhkA12 PRO 78 HA -0.01 0.09 0.37 -0.51 4.44 4.39 2dhkA12 PRO 78 HB2 -0.00 0.03 0.10 -0.04 2.28 2.36 2dhkA12 PRO 78 HB3 -0.00 0.03 0.12 -0.04 2.02 2.13 2dhkA12 PRO 78 HG2 -0.01 -0.01 0.02 -0.04 2.03 1.99 2dhkA12 PRO 78 HG3 -0.00 0.07 0.10 -0.04 2.03 2.16 2dhkA12 PRO 78 HD2 -0.01 0.08 0.26 -0.04 3.68 3.97 2dhkA12 PRO 78 HD3 -0.01 0.32 0.28 -0.04 3.65 4.19 2dhkA12 SER 79 H -0.01 -0.10 -0.79 -0.55 8.46 7.03 2dhkA12 SER 79 HA -0.01 0.23 0.92 -0.75 4.49 4.88 2dhkA12 SER 79 HB2 -0.01 0.03 -0.02 -0.04 3.95 3.90 2dhkA12 SER 79 HB3 -0.01 0.02 -0.01 -0.04 3.93 3.89 2dhkA12 ARG 80 H 0.00 0.02 -0.02 -0.55 8.46 7.91 2dhkA12 ARG 80 HA -0.00 0.08 0.52 -0.75 4.34 4.18 2dhkA12 ARG 80 HB2 0.00 0.03 0.02 -0.04 1.90 1.91 2dhkA12 ARG 80 HB3 -0.00 0.14 -0.26 -0.04 1.80 1.64 2dhkA12 ARG 80 HG2 0.01 -0.09 -0.02 -0.04 1.67 1.53 2dhkA12 ARG 80 HG3 0.02 -0.01 -0.19 -0.04 1.67 1.45 2dhkA12 ARG 80 HD2 0.03 0.01 -0.09 -0.04 3.22 3.12 2dhkA12 ARG 80 HD3 0.01 0.03 -0.08 -0.04 3.22 3.15 2dhkA12 VAL 81 H -0.00 0.16 0.13 -0.55 8.24 7.97 2dhkA12 VAL 81 HA 0.01 0.11 0.75 -0.75 4.13 4.24 2dhkA12 VAL 81 HB -0.01 -0.01 0.15 -0.04 2.12 2.21 2dhkA12 VAL 81 HG13 0.00 0.03 -0.18 -0.04 0.97 0.78 2dhkA12 VAL 81 HG23 -0.00 0.00 0.05 -0.04 0.95 0.96 2dhkA12 ILE 82 H 0.02 0.60 0.41 -0.55 8.25 8.73 2dhkA12 ILE 82 HA -0.01 0.17 0.81 -0.75 4.18 4.41 2dhkA12 ILE 82 HB 0.04 -0.04 0.10 -0.04 1.89 1.95 2dhkA12 ILE 82 HG12 0.05 0.20 -0.01 -0.04 1.49 1.68 2dhkA12 ILE 82 HG13 0.10 -0.03 -0.06 -0.04 1.21 1.18 2dhkA12 ILE 82 HG23 -0.02 -0.01 -0.15 -0.04 0.93 0.71 2dhkA12 ILE 82 HD13 0.05 0.02 -0.19 -0.04 0.88 0.72 2dhkA12 THR 83 H -0.06 0.23 0.11 -0.55 8.28 8.01 2dhkA12 THR 83 HA -0.11 0.16 1.07 -0.75 4.39 4.76 2dhkA12 THR 83 HB -0.07 -0.03 0.19 -0.04 4.32 4.36 2dhkA12 THR 83 HG23 -0.06 0.01 -0.08 -0.04 1.22 1.04 2dhkA12 LEU 84 H -0.48 0.20 0.05 -0.55 8.37 7.58 2dhkA12 LEU 84 HA -0.16 0.33 0.96 -0.75 4.35 4.73 2dhkA12 LEU 84 HB2 -0.84 -0.02 -0.14 -0.04 1.64 0.60 2dhkA12 LEU 84 HB3 -0.60 -0.01 -0.07 -0.04 1.64 0.92 2dhkA12 LEU 84 HG -0.26 -0.10 -0.31 -0.04 1.64 0.93 2dhkA12 LEU 84 HD13 -0.66 0.02 -0.19 -0.04 0.93 0.05 2dhkA12 LEU 84 HD23 -0.27 0.05 -0.26 -0.04 0.89 0.38 2dhkA12 LYS 85 H -0.27 0.24 0.25 -0.55 8.42 8.09 2dhkA12 LYS 85 HA -0.40 0.02 1.08 -0.75 4.32 4.26 2dhkA12 LYS 85 HB2 -0.40 0.22 0.13 -0.04 1.87 1.78 2dhkA12 LYS 85 HB3 -0.52 -0.06 -0.05 -0.04 1.79 1.12 2dhkA12 LYS 85 HG2 -0.50 0.02 0.18 -0.04 1.46 1.12 2dhkA12 LYS 85 HG3 -0.45 0.07 -0.18 -0.04 1.46 0.86 2dhkA12 LYS 85 HD2 -3.09 -0.04 -0.06 -0.04 1.69 -1.54 2dhkA12 LYS 85 HD3 -1.72 -0.05 -0.05 -0.04 1.68 -0.19 2dhkA12 LYS 85 HE2 -0.58 0.05 -0.09 -0.04 2.99 2.33 2dhkA12 LYS 85 HE3 -0.65 0.04 -0.11 -0.04 2.99 2.23 2dhkA12 ALA 86 H 0.06 0.69 0.27 -0.55 8.40 8.87 2dhkA12 ALA 86 HA 0.01 0.22 0.92 -0.75 4.34 4.73 2dhkA12 ALA 86 HB3 0.11 -0.05 -0.02 -0.04 1.41 1.41 2dhkA12 ALA 87 H 0.07 0.08 0.16 -0.55 8.40 8.17 2dhkA12 ALA 87 HA -0.02 0.10 0.42 -0.75 4.34 4.09 2dhkA12 ALA 87 HB3 0.05 -0.02 0.20 -0.04 1.41 1.60 2dhkA12 THR 88 H 0.04 -0.08 0.16 -0.55 8.28 7.85 2dhkA12 THR 88 HA -0.01 0.70 1.09 -0.75 4.39 5.41 2dhkA12 THR 88 HB 0.00 -0.01 0.23 -0.04 4.32 4.50 2dhkA12 THR 88 HG23 -0.00 0.04 -0.13 -0.04 1.22 1.09 2dhkA12 LYS 89 H 0.00 0.35 0.09 -0.55 8.42 8.30 2dhkA12 LYS 89 HA 0.02 0.05 0.22 -0.75 4.32 3.86 2dhkA12 LYS 89 HB2 0.01 0.29 -0.01 -0.04 1.87 2.12 2dhkA12 LYS 89 HB3 0.01 -0.06 0.08 -0.04 1.79 1.78 2dhkA12 LYS 89 HG2 0.01 0.01 -0.09 -0.04 1.46 1.35 2dhkA12 LYS 89 HG3 0.02 -0.06 -0.24 -0.04 1.46 1.14 2dhkA12 LYS 89 HD2 0.02 -0.02 -0.10 -0.04 1.69 1.55 2dhkA12 LYS 89 HD3 0.01 -0.02 -0.32 -0.04 1.68 1.31 2dhkA12 LYS 89 HE2 0.02 -0.01 -0.07 -0.04 2.99 2.88 2dhkA12 LYS 89 HE3 0.02 -0.02 -0.09 -0.04 2.99 2.86 2dhkA12 GLN 90 H 0.02 0.08 -0.34 -0.55 8.47 7.68 2dhkA12 GLN 90 HA 0.02 0.13 0.44 -0.75 4.36 4.20 2dhkA12 GLN 90 HB2 0.01 -0.04 0.05 -0.04 2.15 2.13 2dhkA12 GLN 90 HB3 0.01 0.05 -0.07 -0.04 2.02 1.98 2dhkA12 GLN 90 HG2 -0.00 0.05 -0.00 -0.04 2.40 2.40 2dhkA12 GLN 90 HG3 0.01 0.03 -0.00 -0.04 2.39 2.38 2dhkA12 GLN 90 HE21 0.01 0.01 -0.13 -0.04 6.97 6.82 2dhkA12 GLN 90 HE22 0.00 0.05 -0.03 -0.04 7.69 7.67 2dhkA12 ALA 91 H 0.05 0.08 -0.24 -0.55 8.40 7.74 2dhkA12 ALA 91 HA 0.14 0.09 0.39 -0.75 4.34 4.20 2dhkA12 ALA 91 HB3 0.12 0.04 0.18 -0.04 1.41 1.71 2dhkA12 MET 92 H 0.09 0.43 -0.11 -0.55 8.47 8.32 2dhkA12 MET 92 HA -0.05 0.02 0.29 -0.75 4.52 4.03 2dhkA12 MET 92 HB2 -0.07 0.01 -0.17 -0.04 2.15 1.88 2dhkA12 MET 92 HB3 0.16 0.00 -0.12 -0.04 2.03 2.02 2dhkA12 MET 92 HG2 0.06 0.10 -0.01 -0.04 2.63 2.74 2dhkA12 MET 92 HG3 0.03 0.06 -0.07 -0.04 2.56 2.54 2dhkA12 MET 92 HE3 0.05 0.01 -0.03 -0.04 2.10 2.08 2dhkA12 LEU 93 H 0.04 0.36 -0.38 -0.55 8.37 7.84 2dhkA12 LEU 93 HA -0.02 -0.01 0.28 -0.75 4.35 3.85 2dhkA12 LEU 93 HB2 0.03 0.18 0.15 -0.04 1.64 1.97 2dhkA12 LEU 93 HB3 0.01 -0.03 -0.01 -0.04 1.64 1.57 2dhkA12 LEU 93 HG 0.02 0.18 0.09 -0.04 1.64 1.88 2dhkA12 LEU 93 HD13 0.01 -0.03 -0.11 -0.04 0.93 0.76 2dhkA12 LEU 93 HD23 0.00 -0.02 -0.00 -0.04 0.89 0.83 2dhkA12 TYR 94 H 0.14 0.46 -0.48 -0.55 8.29 7.86 2dhkA12 TYR 94 HA -0.11 0.02 0.49 -0.75 4.56 4.21 2dhkA12 TYR 94 HB2 -0.07 -0.02 0.11 -0.04 3.06 3.03 2dhkA12 TYR 94 HB3 -0.04 0.25 0.21 -0.04 2.98 3.35 2dhkA12 TYR 94 HD2 -0.22 0.00 0.02 -0.04 7.15 6.91 2dhkA12 TYR 94 HE2 -0.32 0.03 0.01 -0.04 6.85 6.52 2dhkA12 TRP 95 H 0.08 0.35 -0.07 -0.55 7.97 7.79 2dhkA12 TRP 95 HA -0.58 0.02 0.43 -0.75 4.62 3.74 2dhkA12 TRP 95 HB2 -0.47 0.04 0.14 -0.04 3.23 2.90 2dhkA12 TRP 95 HB3 -0.60 -0.01 -0.13 -0.04 3.23 2.45 2dhkA12 TRP 95 HD1 -0.03 0.05 -0.13 -0.04 7.22 7.07 2dhkA12 TRP 95 HE1 0.07 -0.01 -0.12 -0.04 10.20 10.09 2dhkA12 TRP 95 HE3 -0.32 -0.02 -0.13 -0.04 7.59 7.08 2dhkA12 TRP 95 HZ2 -0.05 -0.01 -0.48 -0.04 7.44 6.87 2dhkA12 TRP 95 HZ3 -0.06 -0.02 -0.19 -0.04 7.13 6.82 2dhkA12 TRP 95 HH2 -0.08 0.00 -0.32 -0.04 7.19 6.76 2dhkA12 LEU 96 H -0.19 0.70 -0.02 -0.55 8.37 8.31 2dhkA12 LEU 96 HA -0.44 -0.00 0.26 -0.75 4.35 3.42 2dhkA12 LEU 96 HB2 -0.09 0.05 -0.03 -0.04 1.64 1.52 2dhkA12 LEU 96 HB3 -0.02 0.04 -0.08 -0.04 1.64 1.53 2dhkA12 LEU 96 HG -0.24 0.14 -0.19 -0.04 1.64 1.31 2dhkA12 LEU 96 HD13 0.01 -0.01 -0.24 -0.04 0.93 0.65 2dhkA12 LEU 96 HD23 -0.22 -0.02 -0.15 -0.04 0.89 0.46 2dhkA12 GLN 97 H -0.16 0.39 -0.38 -0.55 8.47 7.78 2dhkA12 GLN 97 HA -0.10 0.04 0.40 -0.75 4.36 3.94 2dhkA12 GLN 97 HB2 -0.08 0.03 0.13 -0.04 2.15 2.18 2dhkA12 GLN 97 HB3 -0.13 0.04 0.21 -0.04 2.02 2.10 2dhkA12 GLN 97 HG2 -0.08 -0.02 -0.01 -0.04 2.40 2.25 2dhkA12 GLN 97 HG3 -0.14 -0.01 -0.28 -0.04 2.39 1.91 2dhkA12 GLN 97 HE21 -0.11 -0.01 -0.02 -0.04 6.97 6.79 2dhkA12 GLN 97 HE22 -0.13 -0.00 -0.01 -0.04 7.69 7.51 2dhkA12 GLN 98 H -0.36 0.52 0.01 -0.55 8.47 8.09 2dhkA12 GLN 98 HA -0.23 -0.02 0.40 -0.75 4.36 3.76 2dhkA12 GLN 98 HB2 -0.83 0.18 0.25 -0.04 2.15 1.71 2dhkA12 GLN 98 HB3 -0.52 -0.06 -0.01 -0.04 2.02 1.40 2dhkA12 GLN 98 HG2 -0.43 0.06 0.14 -0.04 2.40 2.13 2dhkA12 GLN 98 HG3 -0.57 -0.02 0.04 -0.04 2.39 1.80 2dhkA12 GLN 98 HE21 -0.08 -0.02 0.01 -0.04 6.97 6.84 2dhkA12 GLN 98 HE22 -0.15 0.04 0.00 -0.04 7.69 7.54 2dhkA12 LEU 99 H -0.44 0.63 -0.03 -0.55 8.37 7.99 2dhkA12 LEU 99 HA -0.25 -0.09 0.28 -0.75 4.35 3.53 2dhkA12 LEU 99 HB2 -0.92 0.20 0.03 -0.04 1.64 0.91 2dhkA12 LEU 99 HB3 -1.29 -0.05 -0.08 -0.04 1.64 0.18 2dhkA12 LEU 99 HG -0.07 0.03 -0.00 -0.04 1.64 1.55 2dhkA12 LEU 99 HD13 -0.41 -0.04 -0.27 -0.04 0.93 0.17 2dhkA12 LEU 99 HD23 0.18 -0.03 -0.06 -0.04 0.89 0.94 2dhkA12 GLN 100 H -0.14 0.39 -0.74 -0.55 8.47 7.43 2dhkA12 GLN 100 HA 0.40 -0.01 0.54 -0.75 4.36 4.53 2dhkA12 GLN 100 HB2 0.02 0.37 0.27 -0.04 2.15 2.77 2dhkA12 GLN 100 HB3 0.12 -0.10 0.03 -0.04 2.02 2.03 2dhkA12 GLN 100 HG2 0.36 -0.05 0.11 -0.04 2.40 2.77 2dhkA12 GLN 100 HG3 0.43 0.11 0.11 -0.04 2.39 3.00 2dhkA12 GLN 100 HE21 0.07 0.16 0.00 -0.04 6.97 7.16 2dhkA12 GLN 100 HE22 0.04 -0.07 0.01 -0.04 7.69 7.62 2dhkA12 MET 101 H -0.04 0.44 0.17 -0.55 8.47 8.50 2dhkA12 MET 101 HA 0.24 -0.03 0.34 -0.75 4.52 4.31 2dhkA12 MET 101 HB2 -0.07 0.17 0.22 -0.04 2.15 2.43 2dhkA12 MET 101 HB3 0.07 -0.04 -0.03 -0.04 2.03 1.99 2dhkA12 MET 101 HG2 -0.09 -0.05 0.03 -0.04 2.63 2.48 2dhkA12 MET 101 HG3 -0.13 -0.02 0.05 -0.04 2.56 2.41 2dhkA12 MET 101 HE3 -0.41 -0.02 -0.01 -0.04 2.10 1.61 2dhkA12 LYS 102 H -0.01 0.32 -0.39 -0.55 8.42 7.79 2dhkA12 LYS 102 HA 0.08 0.01 0.36 -0.75 4.32 4.02 2dhkA12 LYS 102 HB2 0.01 0.11 0.08 -0.04 1.87 2.02 2dhkA12 LYS 102 HB3 0.07 -0.05 -0.02 -0.04 1.79 1.75 2dhkA12 LYS 102 HG2 -0.32 0.06 -0.07 -0.04 1.46 1.09 2dhkA12 LYS 102 HG3 -1.12 -0.06 -0.06 -0.04 1.46 0.18 2dhkA12 LYS 102 HD2 -0.28 -0.02 -0.03 -0.04 1.69 1.31 2dhkA12 LYS 102 HD3 -0.15 0.01 -0.06 -0.04 1.68 1.43 2dhkA12 LYS 102 HE2 -0.45 0.03 -0.08 -0.04 2.99 2.45 2dhkA12 LYS 102 HE3 -1.15 -0.08 -0.06 -0.04 2.99 1.65 2dhkA12 ARG 103 H 0.22 0.31 -0.01 -0.55 8.46 8.43 2dhkA12 ARG 103 HA 0.20 -0.02 0.47 -0.75 4.34 4.24 2dhkA12 ARG 103 HB2 0.25 -0.07 -0.01 -0.04 1.90 2.03 2dhkA12 ARG 103 HB3 0.33 0.03 0.28 -0.04 1.80 2.39 2dhkA12 ARG 103 HG2 0.48 -0.05 -0.28 -0.04 1.67 1.78 2dhkA12 ARG 103 HG3 0.24 -0.02 0.11 -0.04 1.67 1.96 2dhkA12 ARG 103 HD2 0.14 0.21 0.07 -0.04 3.22 3.59 2dhkA12 ARG 103 HD3 0.22 -0.09 0.08 -0.04 3.22 3.39 2dhkA12 TRP 104 H 0.46 0.53 0.12 -0.55 7.97 8.53 2dhkA12 TRP 104 HA 0.28 -0.02 0.34 -0.75 4.62 4.46 2dhkA12 TRP 104 HB2 0.09 -0.05 0.04 -0.04 3.23 3.27 2dhkA12 TRP 104 HB3 0.08 0.09 -0.14 -0.04 3.23 3.22 2dhkA12 TRP 104 HD1 0.02 -0.01 -0.01 -0.04 7.22 7.17 2dhkA12 TRP 104 HE1 0.01 -0.01 -0.05 -0.04 10.20 10.11 2dhkA12 TRP 104 HE3 0.04 0.24 0.07 -0.04 7.59 7.90 2dhkA12 TRP 104 HZ2 0.01 -0.01 -0.04 -0.04 7.44 7.36 2dhkA12 TRP 104 HZ3 0.01 -0.02 0.00 -0.04 7.13 7.08 2dhkA12 TRP 104 HH2 0.01 -0.03 -0.02 -0.04 7.19 7.11 2dhkA12 GLU 105 H 0.36 0.53 -0.53 -0.55 8.60 8.41 2dhkA12 GLU 105 HA -1.15 -0.07 0.38 -0.75 4.29 2.70 2dhkA12 GLU 105 HB2 0.12 0.32 0.25 -0.04 2.09 2.74 2dhkA12 GLU 105 HB3 -0.05 -0.08 0.02 -0.04 1.99 1.83 2dhkA12 GLU 105 HG2 -0.01 -0.10 0.06 -0.04 2.34 2.24 2dhkA12 GLU 105 HG3 0.61 0.09 0.10 -0.04 2.34 3.09 2dhkA12 PHE 106 H 0.11 0.50 0.01 -0.55 8.34 8.41 2dhkA12 PHE 106 HA -0.13 -0.01 0.44 -0.75 4.62 4.17 2dhkA12 PHE 106 HB2 -0.07 -0.07 0.17 -0.04 3.15 3.13 2dhkA12 PHE 106 HB3 -0.14 0.19 0.28 -0.04 3.06 3.36 2dhkA12 PHE 106 HD2 -0.38 -0.00 0.00 -0.04 7.28 6.86 2dhkA12 PHE 106 HE2 -0.21 -0.03 -0.04 -0.04 7.38 7.06 2dhkA12 PHE 106 HZ -0.09 -0.04 -0.04 -0.04 7.32 7.10 2dhkA12 HIS 107 H -0.12 0.33 -0.15 -0.55 8.41 7.93 2dhkA12 HIS 107 HA -0.61 -0.02 0.33 -0.75 4.63 3.57 2dhkA12 HIS 107 HB2 -0.19 0.17 0.14 -0.04 3.26 3.35 2dhkA12 HIS 107 HB3 -0.15 -0.06 -0.00 -0.04 3.20 2.95 2dhkA12 HIS 107 HD2 0.17 -0.05 -0.25 -0.04 6.97 6.80 2dhkA12 HIS 107 HE1 0.13 -0.04 -0.00 -0.04 7.75 7.79 2dhkA12 ASN 108 H -0.47 0.39 -0.31 -0.55 8.53 7.59 2dhkA12 ASN 108 HA -0.24 -0.02 0.48 -0.75 4.76 4.23 2dhkA12 ASN 108 HB2 -0.77 0.13 0.18 -0.04 2.88 2.38 2dhkA12 ASN 108 HB3 -0.34 -0.09 0.00 -0.04 2.79 2.32 2dhkA12 ASN 108 HD21 0.19 -0.07 -0.02 -0.04 7.03 7.08 2dhkA12 ASN 108 HD22 -0.08 -0.03 -0.00 -0.04 7.74 7.59 2dhkA12 SER 109 H -0.32 0.60 0.05 -0.55 8.46 8.25 2dhkA12 SER 109 HA -0.14 -0.11 0.37 -0.75 4.49 3.85 2dhkA12 SER 109 HB2 -0.21 0.25 0.27 -0.04 3.95 4.22 2dhkA12 SER 109 HB3 -0.08 -0.06 0.08 -0.04 3.93 3.84 2dhkA12 PRO 110 HA -0.09 0.07 0.50 -0.51 4.44 4.41 2dhkA12 PRO 110 HB2 -0.05 0.06 0.09 -0.04 2.28 2.34 2dhkA12 PRO 110 HB3 -0.06 -0.03 0.18 -0.04 2.02 2.07 2dhkA12 PRO 110 HG2 -0.05 -0.00 0.04 -0.04 2.03 1.98 2dhkA12 PRO 110 HG3 -0.05 -0.07 0.07 -0.04 2.03 1.94 2dhkA12 PRO 110 HD2 -0.09 -0.07 0.17 -0.04 3.68 3.66 2dhkA12 PRO 110 HD3 -0.11 0.19 0.02 -0.04 3.65 3.70 2dhkA12 PRO 111 HA -0.03 0.06 0.43 -0.51 4.44 4.39 2dhkA12 PRO 111 HB2 -0.02 0.08 0.09 -0.04 2.28 2.38 2dhkA12 PRO 111 HB3 -0.03 -0.00 0.14 -0.04 2.02 2.09 2dhkA12 PRO 111 HG2 -0.02 0.04 -0.02 -0.04 2.03 1.99 2dhkA12 PRO 111 HG3 -0.03 -0.00 0.08 -0.04 2.03 2.04 2dhkA12 PRO 111 HD2 -0.04 0.06 0.22 -0.04 3.68 3.88 2dhkA12 PRO 111 HD3 -0.05 0.16 0.21 -0.04 3.65 3.92 2dhkA12 ALA 112 H -0.01 0.05 0.17 -0.55 8.40 8.06 2dhkA12 ALA 112 HA -0.01 0.18 0.55 -0.75 4.34 4.31 2dhkA12 ALA 112 HB3 -0.00 -0.00 0.13 -0.04 1.41 1.49 2dhkA12 PRO 113 HA -0.01 0.13 0.33 -0.51 4.44 4.38 2dhkA12 PRO 113 HB2 -0.00 0.01 0.06 -0.04 2.28 2.31 2dhkA12 PRO 113 HB3 -0.01 0.03 0.11 -0.04 2.02 2.11 2dhkA12 PRO 113 HG2 -0.00 0.01 -0.00 -0.04 2.03 1.99 2dhkA12 PRO 113 HG3 -0.00 0.01 0.09 -0.04 2.03 2.08 2dhkA12 PRO 113 HD2 -0.01 0.04 0.22 -0.04 3.68 3.90 2dhkA12 PRO 113 HD3 -0.01 0.23 0.22 -0.04 3.65 4.05 2dhkA12 SER 114 H -0.00 -0.06 -0.87 -0.55 8.46 6.98 2dhkA12 SER 114 HA -0.00 -0.07 0.28 -0.75 4.49 3.94 2dhkA12 SER 114 HB2 -0.00 -0.04 0.05 -0.04 3.95 3.92 2dhkA12 SER 114 HB3 -0.00 0.06 0.07 -0.04 3.93 4.01 2dhkA12 GLY 115 H -0.00 0.06 0.13 -0.55 8.43 8.07 2dhkA12 GLY 115 HA2 -0.00 0.05 0.55 -0.51 4.01 4.10 2dhkA12 GLY 115 HA3 -0.00 0.09 0.36 -0.51 4.01 3.94 2dhkA12 PRO 116 HA -0.00 -0.01 0.48 -0.51 4.44 4.40 2dhkA12 PRO 116 HB2 -0.00 0.12 0.02 -0.04 2.28 2.38 2dhkA12 PRO 116 HB3 -0.00 -0.03 0.11 -0.04 2.02 2.06 2dhkA12 PRO 116 HG2 -0.00 0.05 0.08 -0.04 2.03 2.13 2dhkA12 PRO 116 HG3 -0.00 0.01 0.07 -0.04 2.03 2.07 2dhkA12 PRO 116 HD2 -0.00 0.14 0.22 -0.04 3.68 3.99 2dhkA12 PRO 116 HD3 -0.00 0.09 0.11 -0.04 3.65 3.81 2dhkA12 SER 117 H -0.00 0.03 0.15 -0.55 8.46 8.10 2dhkA12 SER 117 HA -0.00 0.12 0.40 -0.75 4.49 4.25 2dhkA12 SER 117 HB2 -0.00 -0.03 0.12 -0.04 3.95 4.01 2dhkA12 SER 117 HB3 -0.00 0.02 0.13 -0.04 3.93 4.04 2dhkA12 SER 118 H -0.00 0.09 0.12 -0.55 8.46 8.13 2dhkA12 SER 118 HA -0.00 0.06 0.48 -0.75 4.49 4.27 2dhkA12 SER 118 HB2 -0.00 0.07 0.04 -0.04 3.95 4.01 2dhkA12 SER 118 HB3 -0.00 0.00 0.13 -0.04 3.93 4.02 2dhkA12 GLY 119 H -0.00 0.15 0.14 -0.55 8.43 8.18 2dhkA12 GLY 119 HA2 -0.00 0.09 0.16 -0.51 4.01 3.75 2dhkA12 GLY 119 HA3 -0.00 0.04 0.19 -0.51 4.01 3.73