============================================================================= 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 9.015 4.443 8.365 -99.200 -91.000 PHE 17 1.000 12.805 -11.212 -1.971 -99.200 -91.000 TRP 26 1.040 12.910 -9.835 2.947 -99.200 -91.000 TRP6 26 1.020 10.681 -9.493 2.253 -99.200 -91.000 TRP 30 1.040 7.387 7.250 4.622 -99.200 -91.000 TRP6 30 1.020 5.956 6.485 6.335 -99.200 -91.000 PHE 31 1.000 6.655 0.500 0.693 -99.200 -91.000 PHE 32 1.000 3.664 8.971 0.890 -99.200 -91.000 TYR 33 0.840 -4.620 5.910 0.139 -99.200 -91.000 TYR 41 0.840 1.857 8.853 -4.860 -99.200 -91.000 TYR 42 0.840 8.056 2.510 -3.174 -99.200 -91.000 PHE 62 1.000 -4.291 -4.069 -1.590 -99.200 -91.000 PHE 73 1.000 2.338 -6.270 2.532 -99.200 -91.000 TYR 94 0.840 -3.939 -0.495 9.784 -99.200 -91.000 TRP 95 1.040 0.343 -1.532 6.258 -99.200 -91.000 TRP6 95 1.020 0.527 0.316 4.803 -99.200 -91.000 TRP 104 1.040 -15.710 -1.867 -0.633 -99.200 -91.000 TRP6 104 1.020 -16.198 -0.172 0.934 -99.200 -91.000 PHE 106 1.000 -13.186 4.197 -8.966 -99.200 -91.000 HIS 107 0.900 -13.153 -1.108 -7.589 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dhkA11 GLY 1 HA2 -0.08 -0.03 0.14 -0.51 4.01 3.53 2dhkA11 GLY 1 HA3 -0.03 -0.08 0.13 -0.51 4.01 3.52 2dhkA11 SER 2 H 0.00 0.08 0.02 -0.55 8.46 8.02 2dhkA11 SER 2 HA 0.03 0.21 0.87 -0.75 4.49 4.85 2dhkA11 SER 2 HB2 0.01 -0.06 0.15 -0.04 3.95 4.01 2dhkA11 SER 2 HB3 0.02 0.01 -0.00 -0.04 3.93 3.92 2dhkA11 SER 3 H 0.03 0.08 0.07 -0.55 8.46 8.09 2dhkA11 SER 3 HA 0.05 0.19 0.94 -0.75 4.49 4.92 2dhkA11 SER 3 HB2 0.03 0.01 -0.02 -0.04 3.95 3.93 2dhkA11 SER 3 HB3 0.02 -0.03 0.19 -0.04 3.93 4.07 2dhkA11 GLY 4 H 0.07 0.18 -0.10 -0.55 8.43 8.03 2dhkA11 GLY 4 HA2 0.05 -0.02 0.37 -0.51 4.01 3.90 2dhkA11 GLY 4 HA3 0.03 0.11 0.56 -0.51 4.01 4.21 2dhkA11 SER 5 H 0.06 0.19 0.14 -0.55 8.46 8.29 2dhkA11 SER 5 HA 0.03 0.19 0.75 -0.75 4.49 4.70 2dhkA11 SER 5 HB2 0.06 0.19 -0.28 -0.04 3.95 3.88 2dhkA11 SER 5 HB3 0.09 -0.05 -0.07 -0.04 3.93 3.86 2dhkA11 SER 6 H 0.02 0.28 0.14 -0.55 8.46 8.35 2dhkA11 SER 6 HA 0.02 0.06 0.45 -0.75 4.49 4.26 2dhkA11 SER 6 HB2 0.02 0.19 -0.04 -0.04 3.95 4.08 2dhkA11 SER 6 HB3 0.01 -0.04 -0.13 -0.04 3.93 3.74 2dhkA11 GLY 7 H 0.01 0.26 0.15 -0.55 8.43 8.29 2dhkA11 GLY 7 HA2 -0.00 0.08 0.43 -0.51 4.01 4.01 2dhkA11 GLY 7 HA3 -0.00 0.06 0.37 -0.51 4.01 3.93 2dhkA11 LYS 8 H -0.00 0.12 0.15 -0.55 8.42 8.14 2dhkA11 LYS 8 HA 0.01 0.11 0.71 -0.75 4.32 4.40 2dhkA11 LYS 8 HB2 0.02 -0.04 0.14 -0.04 1.87 1.95 2dhkA11 LYS 8 HB3 0.00 -0.03 0.12 -0.04 1.79 1.84 2dhkA11 LYS 8 HG2 -0.00 -0.07 0.07 -0.04 1.46 1.42 2dhkA11 LYS 8 HG3 0.02 0.42 -0.28 -0.04 1.46 1.57 2dhkA11 LYS 8 HD2 0.01 0.01 0.02 -0.04 1.69 1.69 2dhkA11 LYS 8 HD3 0.02 -0.04 0.02 -0.04 1.68 1.64 2dhkA11 LYS 8 HE2 -0.04 -0.00 0.04 -0.04 2.99 2.95 2dhkA11 LYS 8 HE3 -0.02 -0.02 0.02 -0.04 2.99 2.94 2dhkA11 LYS 9 H 0.02 0.06 0.15 -0.55 8.42 8.10 2dhkA11 LYS 9 HA -0.00 0.06 0.31 -0.75 4.32 3.93 2dhkA11 LYS 9 HB2 0.05 0.00 0.14 -0.04 1.87 2.02 2dhkA11 LYS 9 HB3 0.08 -0.01 -0.07 -0.04 1.79 1.75 2dhkA11 LYS 9 HG2 0.11 -0.12 0.08 -0.04 1.46 1.49 2dhkA11 LYS 9 HG3 0.10 0.00 0.05 -0.04 1.46 1.57 2dhkA11 LYS 9 HD2 0.14 -0.04 -0.10 -0.04 1.69 1.65 2dhkA11 LYS 9 HD3 0.19 0.17 0.02 -0.04 1.68 2.02 2dhkA11 LYS 9 HE2 0.06 0.02 0.00 -0.04 2.99 3.02 2dhkA11 LYS 9 HE3 0.08 -0.01 0.02 -0.04 2.99 3.04 2dhkA11 LEU 10 H -0.05 0.13 0.10 -0.55 8.37 8.01 2dhkA11 LEU 10 HA -0.17 0.21 0.91 -0.75 4.35 4.55 2dhkA11 LEU 10 HB2 -0.36 0.08 -0.00 -0.04 1.64 1.31 2dhkA11 LEU 10 HB3 -0.33 -0.05 0.16 -0.04 1.64 1.37 2dhkA11 LEU 10 HG -0.84 -0.03 -0.29 -0.04 1.64 0.44 2dhkA11 LEU 10 HD13 -1.22 0.01 -0.05 -0.04 0.93 -0.36 2dhkA11 LEU 10 HD23 -0.40 -0.01 -0.08 -0.04 0.89 0.35 2dhkA11 CYS 11 H -0.03 0.33 0.16 -0.55 8.50 8.41 2dhkA11 CYS 11 HA 0.21 0.11 0.83 -0.75 4.58 4.97 2dhkA11 CYS 11 HB2 0.41 0.05 0.14 -0.04 2.97 3.52 2dhkA11 CYS 11 HB3 0.27 0.01 -0.16 -0.04 2.97 3.04 2dhkA11 GLY 12 H 0.06 0.57 0.25 -0.55 8.43 8.76 2dhkA11 GLY 12 HA2 0.68 -0.06 0.43 -0.51 4.01 4.55 2dhkA11 GLY 12 HA3 0.81 0.10 0.52 -0.51 4.01 4.93 2dhkA11 TYR 13 H 0.79 0.07 0.20 -0.55 8.29 8.80 2dhkA11 TYR 13 HA 0.51 -0.03 0.77 -0.75 4.56 5.06 2dhkA11 TYR 13 HB2 0.31 -0.05 0.14 -0.04 3.06 3.42 2dhkA11 TYR 13 HB3 0.31 0.12 0.16 -0.04 2.98 3.53 2dhkA11 TYR 13 HD2 0.42 0.06 -0.04 -0.04 7.15 7.55 2dhkA11 TYR 13 HE2 -0.02 0.01 0.00 -0.04 6.85 6.80 2dhkA11 LEU 14 H 0.47 0.70 0.47 -0.55 8.37 9.46 2dhkA11 LEU 14 HA 0.06 0.18 0.69 -0.75 4.35 4.52 2dhkA11 LEU 14 HB2 -0.45 -0.02 -0.09 -0.04 1.64 1.04 2dhkA11 LEU 14 HB3 -0.31 -0.11 0.14 -0.04 1.64 1.32 2dhkA11 LEU 14 HG -0.36 0.08 -0.77 -0.04 1.64 0.55 2dhkA11 LEU 14 HD13 -1.14 -0.04 -0.18 -0.04 0.93 -0.47 2dhkA11 LEU 14 HD23 -0.25 -0.00 0.01 -0.04 0.89 0.61 2dhkA11 SER 15 H -0.01 0.23 0.26 -0.55 8.46 8.40 2dhkA11 SER 15 HA 0.23 0.43 1.08 -0.75 4.49 5.49 2dhkA11 SER 15 HB2 -0.01 -0.01 0.09 -0.04 3.95 3.98 2dhkA11 SER 15 HB3 0.48 -0.05 -0.10 -0.04 3.93 4.22 2dhkA11 LYS 16 H 0.22 0.55 0.26 -0.55 8.42 8.90 2dhkA11 LYS 16 HA 0.06 0.17 0.78 -0.75 4.32 4.58 2dhkA11 LYS 16 HB2 0.11 -0.05 0.04 -0.04 1.87 1.94 2dhkA11 LYS 16 HB3 0.04 0.04 0.10 -0.04 1.79 1.93 2dhkA11 LYS 16 HG2 -0.06 0.19 -0.10 -0.04 1.46 1.45 2dhkA11 LYS 16 HG3 -0.04 -0.06 0.02 -0.04 1.46 1.34 2dhkA11 LYS 16 HD2 -0.22 -0.03 -0.07 -0.04 1.69 1.32 2dhkA11 LYS 16 HD3 -0.04 -0.00 -0.04 -0.04 1.68 1.56 2dhkA11 LYS 16 HE2 -0.08 -0.06 -0.05 -0.04 2.99 2.75 2dhkA11 LYS 16 HE3 -0.02 -0.00 -0.06 -0.04 2.99 2.86 2dhkA11 PHE 17 H -0.10 0.56 0.35 -0.55 8.34 8.60 2dhkA11 PHE 17 HA -0.85 0.02 0.32 -0.75 4.62 3.36 2dhkA11 PHE 17 HB2 -2.12 0.01 0.03 -0.04 3.15 1.03 2dhkA11 PHE 17 HB3 -0.62 0.00 0.07 -0.04 3.06 2.47 2dhkA11 PHE 17 HD2 -0.99 0.02 -0.06 -0.04 7.28 6.20 2dhkA11 PHE 17 HE2 -0.29 0.03 -0.06 -0.04 7.38 7.02 2dhkA11 PHE 17 HZ -0.17 0.03 -0.03 -0.04 7.32 7.11 2dhkA11 GLY 18 H -1.74 -0.06 0.04 -0.55 8.43 6.13 2dhkA11 GLY 18 HA2 -0.69 -0.10 0.45 -0.51 4.01 3.17 2dhkA11 GLY 18 HA3 -0.75 -0.05 0.38 -0.51 4.01 3.08 2dhkA11 GLY 19 H -0.26 -0.06 0.22 -0.55 8.43 7.77 2dhkA11 GLY 19 HA2 -0.10 -0.08 0.35 -0.51 4.01 3.67 2dhkA11 GLY 19 HA3 -0.10 0.02 0.47 -0.51 4.01 3.89 2dhkA11 LYS 20 H -0.04 -0.01 0.15 -0.55 8.42 7.97 2dhkA11 LYS 20 HA -0.04 0.02 0.34 -0.75 4.32 3.88 2dhkA11 LYS 20 HB2 -0.02 -0.10 0.16 -0.04 1.87 1.87 2dhkA11 LYS 20 HB3 -0.01 -0.03 0.14 -0.04 1.79 1.85 2dhkA11 LYS 20 HG2 -0.02 0.03 0.00 -0.04 1.46 1.44 2dhkA11 LYS 20 HG3 -0.02 0.04 -0.26 -0.04 1.46 1.18 2dhkA11 LYS 20 HD2 0.02 -0.02 0.02 -0.04 1.69 1.67 2dhkA11 LYS 20 HD3 0.02 0.00 -0.02 -0.04 1.68 1.64 2dhkA11 LYS 20 HE2 0.01 0.00 -0.02 -0.04 2.99 2.93 2dhkA11 LYS 20 HE3 0.00 -0.02 0.02 -0.04 2.99 2.95 2dhkA11 GLY 21 H -0.03 -0.03 0.10 -0.55 8.43 7.92 2dhkA11 GLY 21 HA2 -0.03 -0.05 0.39 -0.51 4.01 3.81 2dhkA11 GLY 21 HA3 -0.05 0.19 0.56 -0.51 4.01 4.20 2dhkA11 PRO 22 HA -0.04 0.07 0.43 -0.51 4.44 4.39 2dhkA11 PRO 22 HB2 -0.03 0.02 -0.01 -0.04 2.28 2.23 2dhkA11 PRO 22 HB3 -0.02 -0.00 0.11 -0.04 2.02 2.06 2dhkA11 PRO 22 HG2 -0.02 0.03 0.07 -0.04 2.03 2.06 2dhkA11 PRO 22 HG3 -0.02 0.02 0.08 -0.04 2.03 2.07 2dhkA11 PRO 22 HD2 -0.03 0.12 0.22 -0.04 3.68 3.96 2dhkA11 PRO 22 HD3 -0.02 0.08 0.18 -0.04 3.65 3.85 2dhkA11 ILE 23 H -0.05 0.07 -0.19 -0.55 8.25 7.53 2dhkA11 ILE 23 HA -0.07 0.18 0.87 -0.75 4.18 4.41 2dhkA11 ILE 23 HB -0.04 -0.05 0.13 -0.04 1.89 1.89 2dhkA11 ILE 23 HG12 -0.06 0.10 -0.56 -0.04 1.49 0.93 2dhkA11 ILE 23 HG13 -0.02 0.00 -0.09 -0.04 1.21 1.06 2dhkA11 ILE 23 HG23 -0.02 -0.01 -0.12 -0.04 0.93 0.73 2dhkA11 ILE 23 HD13 -0.02 -0.03 -0.04 -0.04 0.88 0.75 2dhkA11 ARG 24 H -0.10 0.07 0.15 -0.55 8.46 8.03 2dhkA11 ARG 24 HA -0.34 0.31 0.85 -0.75 4.34 4.41 2dhkA11 ARG 24 HB2 -0.85 -0.13 0.10 -0.04 1.90 0.98 2dhkA11 ARG 24 HB3 -0.35 0.06 0.04 -0.04 1.80 1.51 2dhkA11 ARG 24 HG2 -0.06 0.01 0.03 -0.04 1.67 1.61 2dhkA11 ARG 24 HG3 -0.07 -0.03 0.16 -0.04 1.67 1.69 2dhkA11 ARG 24 HD2 0.04 0.04 -0.41 -0.04 3.22 2.85 2dhkA11 ARG 24 HD3 0.29 -0.05 -0.10 -0.04 3.22 3.32 2dhkA11 GLY 25 H -0.43 0.18 0.18 -0.55 8.43 7.82 2dhkA11 GLY 25 HA2 0.04 -0.08 0.41 -0.51 4.01 3.87 2dhkA11 GLY 25 HA3 0.00 0.14 0.37 -0.51 4.01 4.01 2dhkA11 TRP 26 H 0.26 0.05 0.10 -0.55 7.97 7.83 2dhkA11 TRP 26 HA 0.13 0.17 0.22 -0.75 4.62 4.39 2dhkA11 TRP 26 HB2 0.06 -0.01 0.04 -0.04 3.23 3.28 2dhkA11 TRP 26 HB3 0.05 0.00 -0.13 -0.04 3.23 3.11 2dhkA11 TRP 26 HD1 0.06 0.01 0.04 -0.04 7.22 7.29 2dhkA11 TRP 26 HE1 -0.19 -0.00 -0.03 -0.04 10.20 9.94 2dhkA11 TRP 26 HE3 -0.00 0.05 -0.36 -0.04 7.59 7.24 2dhkA11 TRP 26 HZ2 -0.41 -0.04 -0.07 -0.04 7.44 6.88 2dhkA11 TRP 26 HZ3 -0.19 0.05 -0.14 -0.04 7.13 6.82 2dhkA11 TRP 26 HH2 -0.26 -0.01 -0.16 -0.04 7.19 6.72 2dhkA11 LYS 27 H 0.25 0.34 0.17 -0.55 8.42 8.62 2dhkA11 LYS 27 HA 0.14 0.12 0.91 -0.75 4.32 4.73 2dhkA11 LYS 27 HB2 0.06 0.15 -0.09 -0.04 1.87 1.95 2dhkA11 LYS 27 HB3 0.08 -0.01 0.08 -0.04 1.79 1.90 2dhkA11 LYS 27 HG2 0.06 -0.02 -0.03 -0.04 1.46 1.42 2dhkA11 LYS 27 HG3 0.10 0.12 -0.10 -0.04 1.46 1.53 2dhkA11 LYS 27 HD2 0.07 -0.04 0.06 -0.04 1.69 1.74 2dhkA11 LYS 27 HD3 0.08 0.03 0.13 -0.04 1.68 1.88 2dhkA11 LYS 27 HE2 0.04 -0.01 -0.03 -0.04 2.99 2.95 2dhkA11 LYS 27 HE3 0.04 -0.06 -0.01 -0.04 2.99 2.93 2dhkA11 SER 28 H 0.13 0.14 0.15 -0.55 8.46 8.32 2dhkA11 SER 28 HA 0.19 0.11 0.61 -0.75 4.49 4.64 2dhkA11 SER 28 HB2 0.11 -0.02 0.20 -0.04 3.95 4.20 2dhkA11 SER 28 HB3 0.14 0.02 0.04 -0.04 3.93 4.09 2dhkA11 ARG 29 H 0.29 0.65 0.53 -0.55 8.46 9.38 2dhkA11 ARG 29 HA 0.21 0.21 0.92 -0.75 4.34 4.93 2dhkA11 ARG 29 HB2 0.12 0.01 -0.19 -0.04 1.90 1.80 2dhkA11 ARG 29 HB3 0.04 -0.08 -0.10 -0.04 1.80 1.62 2dhkA11 ARG 29 HG2 -0.24 -0.06 -0.16 -0.04 1.67 1.17 2dhkA11 ARG 29 HG3 -0.01 0.21 -0.05 -0.04 1.67 1.79 2dhkA11 ARG 29 HD2 0.12 0.00 -0.01 -0.04 3.22 3.29 2dhkA11 ARG 29 HD3 0.09 0.02 -0.11 -0.04 3.22 3.18 2dhkA11 TRP 30 H 0.27 0.70 0.28 -0.55 7.97 8.68 2dhkA11 TRP 30 HA -0.10 -0.01 0.83 -0.75 4.62 4.59 2dhkA11 TRP 30 HB2 0.10 -0.08 -0.14 -0.04 3.23 3.07 2dhkA11 TRP 30 HB3 0.06 0.12 -0.37 -0.04 3.23 3.00 2dhkA11 TRP 30 HD1 0.16 0.17 -0.36 -0.04 7.22 7.14 2dhkA11 TRP 30 HE1 0.08 0.06 -0.20 -0.04 10.20 10.10 2dhkA11 TRP 30 HE3 -2.05 -0.05 -0.05 -0.04 7.59 5.40 2dhkA11 TRP 30 HZ2 0.05 0.01 -0.09 -0.04 7.44 7.36 2dhkA11 TRP 30 HZ3 -0.18 -0.16 -0.07 -0.04 7.13 6.69 2dhkA11 TRP 30 HH2 0.09 -0.04 -0.07 -0.04 7.19 7.13 2dhkA11 PHE 31 H -0.21 0.21 0.19 -0.55 8.34 7.98 2dhkA11 PHE 31 HA -0.39 0.15 1.02 -0.75 4.62 4.64 2dhkA11 PHE 31 HB2 -0.38 0.22 0.10 -0.04 3.15 3.05 2dhkA11 PHE 31 HB3 -0.32 -0.02 -0.09 -0.04 3.06 2.59 2dhkA11 PHE 31 HD2 -0.14 0.03 -0.17 -0.04 7.28 6.96 2dhkA11 PHE 31 HE2 -0.41 0.02 -0.22 -0.04 7.38 6.72 2dhkA11 PHE 31 HZ -0.58 -0.00 -0.18 -0.04 7.32 6.52 2dhkA11 PHE 32 H -0.44 0.78 0.35 -0.55 8.34 8.48 2dhkA11 PHE 32 HA -0.06 -0.01 0.78 -0.75 4.62 4.57 2dhkA11 PHE 32 HB2 0.03 0.01 0.06 -0.04 3.15 3.21 2dhkA11 PHE 32 HB3 -0.80 -0.03 -0.31 -0.04 3.06 1.89 2dhkA11 PHE 32 HD2 -0.12 0.06 -0.46 -0.04 7.28 6.71 2dhkA11 PHE 32 HE2 0.00 -0.02 -0.17 -0.04 7.38 7.15 2dhkA11 PHE 32 HZ -0.08 0.04 -0.06 -0.04 7.32 7.18 2dhkA11 TYR 33 H 0.37 0.45 0.32 -0.55 8.29 8.88 2dhkA11 TYR 33 HA 0.14 -0.00 0.77 -0.75 4.56 4.72 2dhkA11 TYR 33 HB2 0.12 -0.02 0.08 -0.04 3.06 3.19 2dhkA11 TYR 33 HB3 0.07 0.16 0.22 -0.04 2.98 3.40 2dhkA11 TYR 33 HD2 0.10 -0.05 -0.41 -0.04 7.15 6.75 2dhkA11 TYR 33 HE2 0.08 -0.06 -0.31 -0.04 6.85 6.52 2dhkA11 ASP 34 H -0.51 0.48 0.37 -0.55 8.40 8.19 2dhkA11 ASP 34 HA 0.18 0.20 1.00 -0.75 4.63 5.26 2dhkA11 ASP 34 HB2 0.23 0.11 0.10 -0.04 2.71 3.11 2dhkA11 ASP 34 HB3 0.14 -0.08 0.26 -0.04 2.70 2.98 2dhkA11 GLU 35 H 0.16 0.25 0.14 -0.55 8.60 8.61 2dhkA11 GLU 35 HA 0.31 0.20 0.78 -0.75 4.29 4.82 2dhkA11 GLU 35 HB2 0.17 0.08 0.20 -0.04 2.09 2.50 2dhkA11 GLU 35 HB3 0.34 0.01 0.03 -0.04 1.99 2.33 2dhkA11 GLU 35 HG2 0.16 -0.03 0.09 -0.04 2.34 2.52 2dhkA11 GLU 35 HG3 0.10 0.03 -0.06 -0.04 2.34 2.36 2dhkA11 ARG 36 H 0.02 -0.07 -0.38 -0.55 8.46 7.47 2dhkA11 ARG 36 HA 0.03 0.30 0.93 -0.75 4.34 4.84 2dhkA11 ARG 36 HB2 -0.01 -0.08 0.08 -0.04 1.90 1.85 2dhkA11 ARG 36 HB3 -0.00 0.08 0.01 -0.04 1.80 1.84 2dhkA11 ARG 36 HG2 0.02 0.10 -0.13 -0.04 1.67 1.62 2dhkA11 ARG 36 HG3 0.01 -0.10 -0.04 -0.04 1.67 1.50 2dhkA11 ARG 36 HD2 -0.03 0.00 -0.01 -0.04 3.22 3.14 2dhkA11 ARG 36 HD3 -0.01 0.04 -0.01 -0.04 3.22 3.19 2dhkA11 LYS 37 H 0.02 -0.04 0.04 -0.55 8.42 7.89 2dhkA11 LYS 37 HA -0.01 0.32 0.84 -0.75 4.32 4.71 2dhkA11 LYS 37 HB2 0.14 -0.06 -0.01 -0.04 1.87 1.90 2dhkA11 LYS 37 HB3 0.03 0.06 0.10 -0.04 1.79 1.94 2dhkA11 LYS 37 HG2 0.02 0.12 -0.15 -0.04 1.46 1.41 2dhkA11 LYS 37 HG3 0.02 -0.11 -0.15 -0.04 1.46 1.18 2dhkA11 LYS 37 HD2 0.15 -0.03 -0.05 -0.04 1.69 1.73 2dhkA11 LYS 37 HD3 0.04 0.04 -0.04 -0.04 1.68 1.68 2dhkA11 LYS 37 HE2 0.01 0.03 -0.05 -0.04 2.99 2.93 2dhkA11 LYS 37 HE3 -0.02 -0.04 -0.06 -0.04 2.99 2.83 2dhkA11 CYS 38 H -0.02 -0.01 -0.22 -0.55 8.50 7.71 2dhkA11 CYS 38 HA -0.07 0.14 0.35 -0.75 4.58 4.24 2dhkA11 CYS 38 HB2 -0.05 0.03 -0.24 -0.04 2.97 2.67 2dhkA11 CYS 38 HB3 -0.09 0.08 0.17 -0.04 2.97 3.09 2dhkA11 GLN 39 H -0.14 0.10 -0.01 -0.55 8.47 7.87 2dhkA11 GLN 39 HA -0.14 0.13 0.91 -0.75 4.36 4.50 2dhkA11 GLN 39 HB2 -0.07 -0.07 -0.14 -0.04 2.15 1.83 2dhkA11 GLN 39 HB3 -0.53 -0.06 -0.21 -0.04 2.02 1.18 2dhkA11 GLN 39 HG2 -0.12 -0.05 -0.12 -0.04 2.40 2.08 2dhkA11 GLN 39 HG3 -0.06 0.33 -0.42 -0.04 2.39 2.20 2dhkA11 GLN 39 HE21 -0.02 0.01 -0.08 -0.04 6.97 6.84 2dhkA11 GLN 39 HE22 0.02 0.04 -0.08 -0.04 7.69 7.63 2dhkA11 LEU 40 H -0.16 0.61 0.25 -0.55 8.37 8.52 2dhkA11 LEU 40 HA -0.07 0.06 0.92 -0.75 4.35 4.51 2dhkA11 LEU 40 HB2 0.12 -0.00 0.07 -0.04 1.64 1.79 2dhkA11 LEU 40 HB3 0.04 0.02 0.24 -0.04 1.64 1.90 2dhkA11 LEU 40 HG 0.13 0.04 -0.33 -0.04 1.64 1.45 2dhkA11 LEU 40 HD13 0.26 0.01 -0.25 -0.04 0.93 0.91 2dhkA11 LEU 40 HD23 0.09 -0.00 -0.12 -0.04 0.89 0.82 2dhkA11 TYR 41 H -0.15 0.34 0.37 -0.55 8.29 8.30 2dhkA11 TYR 41 HA -0.35 0.28 0.99 -0.75 4.56 4.72 2dhkA11 TYR 41 HB2 -1.24 0.06 0.09 -0.04 3.06 1.93 2dhkA11 TYR 41 HB3 -0.45 -0.01 0.01 -0.04 2.98 2.49 2dhkA11 TYR 41 HD2 -0.15 0.08 -0.09 -0.04 7.15 6.95 2dhkA11 TYR 41 HE2 -0.08 -0.04 -0.08 -0.04 6.85 6.61 2dhkA11 TYR 42 H -0.54 0.47 0.36 -0.55 8.29 8.03 2dhkA11 TYR 42 HA -0.63 0.16 0.97 -0.75 4.56 4.30 2dhkA11 TYR 42 HB2 -1.58 0.12 -0.09 -0.04 3.06 1.46 2dhkA11 TYR 42 HB3 -0.61 -0.06 -0.21 -0.04 2.98 2.05 2dhkA11 TYR 42 HD2 -0.26 0.05 -0.28 -0.04 7.15 6.63 2dhkA11 TYR 42 HE2 -0.06 -0.00 -0.13 -0.04 6.85 6.62 2dhkA11 SER 43 H -0.01 0.66 0.30 -0.55 8.46 8.87 2dhkA11 SER 43 HA 0.01 0.11 0.98 -0.75 4.49 4.83 2dhkA11 SER 43 HB2 0.18 -0.17 0.23 -0.04 3.95 4.14 2dhkA11 SER 43 HB3 0.13 -0.02 0.07 -0.04 3.93 4.07 2dhkA11 ARG 44 H 0.13 0.19 0.22 -0.55 8.46 8.44 2dhkA11 ARG 44 HA 0.16 0.12 0.53 -0.75 4.34 4.39 2dhkA11 ARG 44 HB2 0.11 -0.08 0.16 -0.04 1.90 2.06 2dhkA11 ARG 44 HB3 0.11 0.05 0.10 -0.04 1.80 2.01 2dhkA11 ARG 44 HG2 0.08 0.05 0.10 -0.04 1.67 1.86 2dhkA11 ARG 44 HG3 0.08 -0.02 0.19 -0.04 1.67 1.88 2dhkA11 ARG 44 HD2 0.05 0.04 0.06 -0.04 3.22 3.33 2dhkA11 ARG 44 HD3 0.06 -0.03 0.06 -0.04 3.22 3.27 2dhkA11 THR 45 H 0.20 0.13 0.01 -0.55 8.28 8.08 2dhkA11 THR 45 HA 0.28 0.25 0.71 -0.75 4.39 4.88 2dhkA11 THR 45 HB 0.04 -0.06 0.16 -0.04 4.32 4.42 2dhkA11 THR 45 HG23 0.10 0.05 -0.22 -0.04 1.22 1.12 2dhkA11 ALA 46 H -0.26 0.18 0.10 -0.55 8.40 7.87 2dhkA11 ALA 46 HA -0.64 0.21 0.39 -0.75 4.34 3.54 2dhkA11 ALA 46 HB3 -0.71 0.03 0.00 -0.04 1.41 0.68 2dhkA11 GLN 47 H -0.08 -0.02 -0.16 -0.55 8.47 7.66 2dhkA11 GLN 47 HA -0.04 0.14 0.42 -0.75 4.36 4.13 2dhkA11 GLN 47 HB2 -0.01 -0.06 0.04 -0.04 2.15 2.08 2dhkA11 GLN 47 HB3 -0.01 0.05 -0.03 -0.04 2.02 1.99 2dhkA11 GLN 47 HG2 -0.03 0.06 0.02 -0.04 2.40 2.40 2dhkA11 GLN 47 HG3 -0.06 -0.05 -0.01 -0.04 2.39 2.23 2dhkA11 GLN 47 HE21 -0.04 -0.08 0.01 -0.04 6.97 6.83 2dhkA11 GLN 47 HE22 -0.02 0.04 0.00 -0.04 7.69 7.67 2dhkA11 ASP 48 H 0.04 -0.02 -0.46 -0.55 8.40 7.42 2dhkA11 ASP 48 HA 0.04 0.08 0.43 -0.75 4.63 4.42 2dhkA11 ASP 48 HB2 0.12 -0.08 0.11 -0.04 2.71 2.81 2dhkA11 ASP 48 HB3 0.09 0.19 0.16 -0.04 2.70 3.09 2dhkA11 ALA 49 H 0.02 0.66 0.00 -0.55 8.40 8.54 2dhkA11 ALA 49 HA 0.01 0.05 0.18 -0.75 4.34 3.82 2dhkA11 ALA 49 HB3 -0.01 0.00 0.04 -0.04 1.41 1.40 2dhkA11 ASN 50 H 0.04 -0.08 -0.64 -0.55 8.53 7.31 2dhkA11 ASN 50 HA 0.04 0.07 0.45 -0.75 4.76 4.56 2dhkA11 ASN 50 HB2 0.04 -0.05 0.04 -0.04 2.88 2.87 2dhkA11 ASN 50 HB3 0.02 0.06 0.00 -0.04 2.79 2.83 2dhkA11 ASN 50 HD21 0.01 0.07 -0.09 -0.04 7.03 6.98 2dhkA11 ASN 50 HD22 0.01 -0.01 -0.04 -0.04 7.74 7.65 2dhkA11 PRO 51 HA 0.13 0.01 0.28 -0.51 4.44 4.35 2dhkA11 PRO 51 HB2 0.13 -0.02 -0.17 -0.04 2.28 2.19 2dhkA11 PRO 51 HB3 0.24 0.02 -0.03 -0.04 2.02 2.21 2dhkA11 PRO 51 HG2 0.08 0.00 -0.00 -0.04 2.03 2.07 2dhkA11 PRO 51 HG3 -0.07 -0.01 0.02 -0.04 2.03 1.93 2dhkA11 PRO 51 HD2 0.03 -0.01 0.22 -0.04 3.68 3.88 2dhkA11 PRO 51 HD3 0.10 0.42 0.34 -0.04 3.65 4.46 2dhkA11 LEU 52 H -0.15 0.28 0.20 -0.55 8.37 8.16 2dhkA11 LEU 52 HA -0.07 0.09 0.58 -0.75 4.35 4.20 2dhkA11 LEU 52 HB2 -0.37 0.17 0.34 -0.04 1.64 1.73 2dhkA11 LEU 52 HB3 -0.11 -0.03 0.10 -0.04 1.64 1.55 2dhkA11 LEU 52 HG -0.01 -0.06 0.29 -0.04 1.64 1.81 2dhkA11 LEU 52 HD13 0.06 -0.01 0.04 -0.04 0.93 0.98 2dhkA11 LEU 52 HD23 0.01 0.00 0.06 -0.04 0.89 0.92 2dhkA11 ASP 53 H -0.67 0.33 0.25 -0.55 8.40 7.76 2dhkA11 ASP 53 HA -0.18 0.16 0.67 -0.75 4.63 4.52 2dhkA11 ASP 53 HB2 -0.18 0.06 -0.16 -0.04 2.71 2.39 2dhkA11 ASP 53 HB3 -0.49 -0.03 -0.03 -0.04 2.70 2.11 2dhkA11 SER 54 H -0.20 0.21 0.15 -0.55 8.46 8.07 2dhkA11 SER 54 HA -0.51 0.36 0.94 -0.75 4.49 4.54 2dhkA11 SER 54 HB2 -1.54 -0.07 -0.22 -0.04 3.95 2.08 2dhkA11 SER 54 HB3 -0.90 0.01 -0.20 -0.04 3.93 2.81 2dhkA11 ILE 55 H -0.27 0.44 0.16 -0.55 8.25 8.02 2dhkA11 ILE 55 HA -0.06 0.17 0.94 -0.75 4.18 4.48 2dhkA11 ILE 55 HB 0.05 -0.03 0.10 -0.04 1.89 1.97 2dhkA11 ILE 55 HG12 0.11 0.00 -0.11 -0.04 1.49 1.45 2dhkA11 ILE 55 HG13 0.05 0.12 -0.32 -0.04 1.21 1.03 2dhkA11 ILE 55 HG23 0.06 0.00 -0.17 -0.04 0.93 0.78 2dhkA11 ILE 55 HD13 0.24 0.07 -0.19 -0.04 0.88 0.96 2dhkA11 ASP 56 H -0.05 0.21 0.07 -0.55 8.40 8.08 2dhkA11 ASP 56 HA -0.06 0.10 0.59 -0.75 4.63 4.50 2dhkA11 ASP 56 HB2 -0.05 0.05 0.12 -0.04 2.71 2.79 2dhkA11 ASP 56 HB3 -0.01 0.01 0.17 -0.04 2.70 2.82 2dhkA11 LEU 57 H 0.04 0.26 0.39 -0.55 8.37 8.51 2dhkA11 LEU 57 HA 0.15 0.07 0.40 -0.75 4.35 4.22 2dhkA11 LEU 57 HB2 0.21 0.05 0.08 -0.04 1.64 1.94 2dhkA11 LEU 57 HB3 0.39 0.06 0.05 -0.04 1.64 2.10 2dhkA11 LEU 57 HG 0.13 0.02 0.14 -0.04 1.64 1.89 2dhkA11 LEU 57 HD13 0.35 -0.00 -0.04 -0.04 0.93 1.20 2dhkA11 LEU 57 HD23 0.34 -0.00 -0.07 -0.04 0.89 1.11 2dhkA11 SER 58 H 0.04 0.09 -0.09 -0.55 8.46 7.95 2dhkA11 SER 58 HA 0.11 0.07 0.39 -0.75 4.49 4.31 2dhkA11 SER 58 HB2 -0.01 -0.08 0.06 -0.04 3.95 3.87 2dhkA11 SER 58 HB3 0.00 0.07 0.02 -0.04 3.93 3.98 2dhkA11 SER 59 H 0.04 0.06 -0.38 -0.55 8.46 7.64 2dhkA11 SER 59 HA 0.06 0.23 0.82 -0.75 4.49 4.86 2dhkA11 SER 59 HB2 0.02 -0.06 0.08 -0.04 3.95 3.95 2dhkA11 SER 59 HB3 0.02 -0.02 0.23 -0.04 3.93 4.11 2dhkA11 ALA 60 H 0.00 0.57 -0.47 -0.55 8.40 7.95 2dhkA11 ALA 60 HA -0.04 0.33 1.02 -0.75 4.34 4.90 2dhkA11 ALA 60 HB3 0.03 0.01 -0.07 -0.04 1.41 1.34 2dhkA11 VAL 61 H -0.10 0.45 0.20 -0.55 8.24 8.23 2dhkA11 VAL 61 HA -0.46 0.18 0.94 -0.75 4.13 4.03 2dhkA11 VAL 61 HB -0.11 0.08 -0.04 -0.04 2.12 2.01 2dhkA11 VAL 61 HG13 -0.04 0.02 0.10 -0.04 0.97 1.01 2dhkA11 VAL 61 HG23 -0.05 -0.00 -0.16 -0.04 0.95 0.69 2dhkA11 PHE 62 H -0.75 0.21 0.13 -0.55 8.34 7.38 2dhkA11 PHE 62 HA 0.08 0.20 0.81 -0.75 4.62 4.96 2dhkA11 PHE 62 HB2 0.01 0.02 0.04 -0.04 3.15 3.18 2dhkA11 PHE 62 HB3 0.02 -0.06 -0.01 -0.04 3.06 2.97 2dhkA11 PHE 62 HD2 0.04 0.03 -0.07 -0.04 7.28 7.23 2dhkA11 PHE 62 HE2 0.07 -0.01 -0.22 -0.04 7.38 7.18 2dhkA11 PHE 62 HZ 0.11 0.07 -0.16 -0.04 7.32 7.29 2dhkA11 ASP 63 H 0.23 0.53 0.46 -0.55 8.40 9.07 2dhkA11 ASP 63 HA 0.11 0.19 0.85 -0.75 4.63 5.03 2dhkA11 ASP 63 HB2 0.06 0.07 -0.16 -0.04 2.71 2.64 2dhkA11 ASP 63 HB3 0.08 -0.03 -0.01 -0.04 2.70 2.70 2dhkA11 CYS 64 H 0.08 0.21 0.17 -0.55 8.50 8.41 2dhkA11 CYS 64 HA 0.13 0.17 1.12 -0.75 4.58 5.25 2dhkA11 CYS 64 HB2 0.06 0.03 0.12 -0.04 2.97 3.14 2dhkA11 CYS 64 HB3 0.08 -0.03 0.05 -0.04 2.97 3.03 2dhkA11 LYS 65 H 0.07 0.29 -0.03 -0.55 8.42 8.20 2dhkA11 LYS 65 HA 0.03 0.13 0.31 -0.75 4.32 4.03 2dhkA11 LYS 65 HB2 0.02 0.01 -0.11 -0.04 1.87 1.75 2dhkA11 LYS 65 HB3 0.01 -0.18 0.02 -0.04 1.79 1.59 2dhkA11 LYS 65 HG2 0.02 0.05 -0.19 -0.04 1.46 1.30 2dhkA11 LYS 65 HG3 0.02 0.05 -0.09 -0.04 1.46 1.40 2dhkA11 LYS 65 HD2 0.01 -0.05 0.03 -0.04 1.69 1.63 2dhkA11 LYS 65 HD3 -0.00 0.07 -0.06 -0.04 1.68 1.64 2dhkA11 LYS 65 HE2 -0.01 -0.11 -0.00 -0.04 2.99 2.82 2dhkA11 LYS 65 HE3 -0.02 0.03 -0.00 -0.04 2.99 2.96 2dhkA11 ALA 66 H 0.01 0.15 0.12 -0.55 8.40 8.12 2dhkA11 ALA 66 HA 0.01 0.18 0.47 -0.75 4.34 4.25 2dhkA11 ALA 66 HB3 0.00 0.03 0.09 -0.04 1.41 1.50 2dhkA11 ASP 67 H -0.00 0.10 -0.11 -0.55 8.40 7.84 2dhkA11 ASP 67 HA -0.01 0.19 0.57 -0.75 4.63 4.63 2dhkA11 ASP 67 HB2 -0.02 0.01 0.07 -0.04 2.71 2.73 2dhkA11 ASP 67 HB3 -0.03 -0.00 0.18 -0.04 2.70 2.81 2dhkA11 ALA 68 H 0.01 0.54 -1.07 -0.55 8.40 7.34 2dhkA11 ALA 68 HA 0.02 -0.15 0.38 -0.75 4.34 3.83 2dhkA11 ALA 68 HB3 0.03 0.13 0.03 -0.04 1.41 1.55 2dhkA11 GLU 69 H -0.00 0.15 -0.46 -0.55 8.60 7.75 2dhkA11 GLU 69 HA -0.00 0.04 0.29 -0.75 4.29 3.87 2dhkA11 GLU 69 HB2 -0.01 0.03 0.05 -0.04 2.09 2.12 2dhkA11 GLU 69 HB3 -0.00 0.02 0.07 -0.04 1.99 2.04 2dhkA11 GLU 69 HG2 -0.01 0.02 -0.02 -0.04 2.34 2.29 2dhkA11 GLU 69 HG3 -0.02 -0.07 -0.08 -0.04 2.34 2.13 2dhkA11 GLU 70 H -0.03 0.43 -0.50 -0.55 8.60 7.96 2dhkA11 GLU 70 HA -0.04 0.08 0.61 -0.75 4.29 4.18 2dhkA11 GLU 70 HB2 -0.07 -0.04 0.05 -0.04 2.09 1.99 2dhkA11 GLU 70 HB3 -0.08 0.07 0.06 -0.04 1.99 1.99 2dhkA11 GLU 70 HG2 -0.18 0.00 -0.31 -0.04 2.34 1.81 2dhkA11 GLU 70 HG3 -0.11 0.06 0.02 -0.04 2.34 2.27 2dhkA11 GLY 71 H -0.02 0.07 -0.06 -0.55 8.43 7.88 2dhkA11 GLY 71 HA2 0.03 0.04 0.21 -0.51 4.01 3.78 2dhkA11 GLY 71 HA3 0.00 0.17 0.53 -0.51 4.01 4.20 2dhkA11 ILE 72 H 0.02 0.11 0.20 -0.55 8.25 8.03 2dhkA11 ILE 72 HA -0.08 0.16 1.12 -0.75 4.18 4.62 2dhkA11 ILE 72 HB -0.01 -0.15 -0.06 -0.04 1.89 1.62 2dhkA11 ILE 72 HG12 -0.18 0.02 -0.12 -0.04 1.49 1.17 2dhkA11 ILE 72 HG13 -0.27 0.14 -0.35 -0.04 1.21 0.69 2dhkA11 ILE 72 HG23 0.02 0.05 0.01 -0.04 0.93 0.98 2dhkA11 ILE 72 HD13 -0.09 -0.02 -0.22 -0.04 0.88 0.51 2dhkA11 PHE 73 H -0.43 0.69 0.45 -0.55 8.34 8.50 2dhkA11 PHE 73 HA 0.02 0.07 1.05 -0.75 4.62 5.01 2dhkA11 PHE 73 HB2 0.03 0.03 0.17 -0.04 3.15 3.33 2dhkA11 PHE 73 HB3 -0.00 -0.04 -0.14 -0.04 3.06 2.83 2dhkA11 PHE 73 HD2 -0.06 -0.05 -0.27 -0.04 7.28 6.85 2dhkA11 PHE 73 HE2 -0.31 -0.01 -0.33 -0.04 7.38 6.69 2dhkA11 PHE 73 HZ -0.69 0.05 -0.26 -0.04 7.32 6.38 2dhkA11 GLU 74 H 0.28 0.61 0.39 -0.55 8.60 9.33 2dhkA11 GLU 74 HA 0.00 0.10 0.88 -0.75 4.29 4.52 2dhkA11 GLU 74 HB2 0.06 -0.07 -0.12 -0.04 2.09 1.92 2dhkA11 GLU 74 HB3 0.05 0.04 -0.08 -0.04 1.99 1.95 2dhkA11 GLU 74 HG2 -0.00 0.06 0.01 -0.04 2.34 2.37 2dhkA11 GLU 74 HG3 -0.03 0.23 0.01 -0.04 2.34 2.52 2dhkA11 ILE 75 H 0.09 0.52 0.23 -0.55 8.25 8.54 2dhkA11 ILE 75 HA 0.21 0.29 0.89 -0.75 4.18 4.83 2dhkA11 ILE 75 HB 0.13 -0.04 0.16 -0.04 1.89 2.09 2dhkA11 ILE 75 HG12 0.48 0.02 -0.22 -0.04 1.49 1.73 2dhkA11 ILE 75 HG13 0.25 -0.07 -0.15 -0.04 1.21 1.20 2dhkA11 ILE 75 HG23 0.25 0.01 -0.27 -0.04 0.93 0.88 2dhkA11 ILE 75 HD13 0.15 0.01 -0.14 -0.04 0.88 0.85 2dhkA11 LYS 76 H 0.04 0.81 0.29 -0.55 8.42 9.01 2dhkA11 LYS 76 HA 0.02 -0.01 0.65 -0.75 4.32 4.23 2dhkA11 LYS 76 HB2 0.00 0.11 0.21 -0.04 1.87 2.15 2dhkA11 LYS 76 HB3 -0.00 0.04 -0.02 -0.04 1.79 1.76 2dhkA11 LYS 76 HG2 0.01 0.01 -0.03 -0.04 1.46 1.41 2dhkA11 LYS 76 HG3 0.01 -0.02 -0.01 -0.04 1.46 1.40 2dhkA11 LYS 76 HD2 0.03 -0.04 -0.13 -0.04 1.69 1.51 2dhkA11 LYS 76 HD3 0.04 -0.04 -0.20 -0.04 1.68 1.44 2dhkA11 LYS 76 HE2 0.04 -0.04 -0.09 -0.04 2.99 2.86 2dhkA11 LYS 76 HE3 0.02 0.06 -0.05 -0.04 2.99 2.98 2dhkA11 THR 77 H 0.01 0.16 0.15 -0.55 8.28 8.05 2dhkA11 THR 77 HA 0.00 0.44 0.99 -0.75 4.39 5.07 2dhkA11 THR 77 HB 0.01 -0.01 0.08 -0.04 4.32 4.35 2dhkA11 THR 77 HG23 0.04 0.03 -0.34 -0.04 1.22 0.91 2dhkA11 PRO 78 HA 0.00 0.09 0.37 -0.51 4.44 4.39 2dhkA11 PRO 78 HB2 0.00 0.02 0.09 -0.04 2.28 2.35 2dhkA11 PRO 78 HB3 0.00 0.04 0.12 -0.04 2.02 2.14 2dhkA11 PRO 78 HG2 0.00 -0.03 0.01 -0.04 2.03 1.98 2dhkA11 PRO 78 HG3 0.01 0.07 0.11 -0.04 2.03 2.17 2dhkA11 PRO 78 HD2 0.01 0.03 0.22 -0.04 3.68 3.90 2dhkA11 PRO 78 HD3 0.00 0.44 0.29 -0.04 3.65 4.34 2dhkA11 SER 79 H 0.00 -0.09 -0.80 -0.55 8.46 7.02 2dhkA11 SER 79 HA -0.00 0.22 0.90 -0.75 4.49 4.86 2dhkA11 SER 79 HB2 -0.00 -0.07 0.08 -0.04 3.95 3.92 2dhkA11 SER 79 HB3 -0.00 0.03 -0.03 -0.04 3.93 3.89 2dhkA11 ARG 80 H 0.01 0.05 0.00 -0.55 8.46 7.96 2dhkA11 ARG 80 HA 0.00 0.08 0.51 -0.75 4.34 4.18 2dhkA11 ARG 80 HB2 0.00 0.04 0.01 -0.04 1.90 1.90 2dhkA11 ARG 80 HB3 0.00 0.16 -0.19 -0.04 1.80 1.73 2dhkA11 ARG 80 HG2 0.01 -0.10 -0.07 -0.04 1.67 1.48 2dhkA11 ARG 80 HG3 0.02 -0.00 -0.17 -0.04 1.67 1.48 2dhkA11 ARG 80 HD2 0.04 -0.02 -0.09 -0.04 3.22 3.11 2dhkA11 ARG 80 HD3 0.02 0.03 -0.08 -0.04 3.22 3.14 2dhkA11 VAL 81 H 0.00 0.15 0.13 -0.55 8.24 7.97 2dhkA11 VAL 81 HA 0.02 0.10 0.70 -0.75 4.13 4.20 2dhkA11 VAL 81 HB -0.00 -0.01 0.11 -0.04 2.12 2.17 2dhkA11 VAL 81 HG13 0.01 0.00 -0.17 -0.04 0.97 0.77 2dhkA11 VAL 81 HG23 0.00 0.01 0.04 -0.04 0.95 0.96 2dhkA11 ILE 82 H 0.02 0.51 0.35 -0.55 8.25 8.59 2dhkA11 ILE 82 HA -0.02 0.19 0.90 -0.75 4.18 4.49 2dhkA11 ILE 82 HB 0.02 -0.04 0.10 -0.04 1.89 1.93 2dhkA11 ILE 82 HG12 0.04 0.18 -0.11 -0.04 1.49 1.55 2dhkA11 ILE 82 HG13 0.07 -0.02 -0.08 -0.04 1.21 1.13 2dhkA11 ILE 82 HG23 -0.07 -0.05 -0.12 -0.04 0.93 0.65 2dhkA11 ILE 82 HD13 0.03 0.00 -0.16 -0.04 0.88 0.72 2dhkA11 THR 83 H -0.06 0.24 0.13 -0.55 8.28 8.04 2dhkA11 THR 83 HA -0.10 0.18 1.12 -0.75 4.39 4.84 2dhkA11 THR 83 HB -0.04 -0.06 0.18 -0.04 4.32 4.36 2dhkA11 THR 83 HG23 -0.05 0.03 -0.02 -0.04 1.22 1.14 2dhkA11 LEU 84 H -0.47 0.28 0.16 -0.55 8.37 7.80 2dhkA11 LEU 84 HA -0.10 0.44 1.03 -0.75 4.35 4.96 2dhkA11 LEU 84 HB2 -1.08 -0.03 -0.13 -0.04 1.64 0.36 2dhkA11 LEU 84 HB3 -0.59 -0.01 -0.01 -0.04 1.64 0.99 2dhkA11 LEU 84 HG -0.32 -0.10 -0.35 -0.04 1.64 0.83 2dhkA11 LEU 84 HD13 -1.07 0.01 -0.19 -0.04 0.93 -0.36 2dhkA11 LEU 84 HD23 -0.22 0.09 -0.28 -0.04 0.89 0.44 2dhkA11 LYS 85 H -0.24 0.18 0.31 -0.55 8.42 8.12 2dhkA11 LYS 85 HA -0.37 0.02 1.03 -0.75 4.32 4.24 2dhkA11 LYS 85 HB2 -0.40 0.21 0.09 -0.04 1.87 1.72 2dhkA11 LYS 85 HB3 -0.57 -0.05 -0.08 -0.04 1.79 1.04 2dhkA11 LYS 85 HG2 -0.33 0.01 0.15 -0.04 1.46 1.25 2dhkA11 LYS 85 HG3 -0.37 0.07 -0.16 -0.04 1.46 0.96 2dhkA11 LYS 85 HD2 -2.85 -0.05 -0.08 -0.04 1.69 -1.33 2dhkA11 LYS 85 HD3 -1.50 -0.05 -0.07 -0.04 1.68 0.03 2dhkA11 LYS 85 HE2 -0.56 0.17 -0.11 -0.04 2.99 2.45 2dhkA11 LYS 85 HE3 -0.96 -0.05 -0.08 -0.04 2.99 1.85 2dhkA11 ALA 86 H 0.04 0.76 0.33 -0.55 8.40 8.98 2dhkA11 ALA 86 HA 0.04 0.22 0.93 -0.75 4.34 4.77 2dhkA11 ALA 86 HB3 0.14 -0.04 0.05 -0.04 1.41 1.51 2dhkA11 ALA 87 H 0.09 0.08 0.17 -0.55 8.40 8.20 2dhkA11 ALA 87 HA 0.00 0.10 0.44 -0.75 4.34 4.12 2dhkA11 ALA 87 HB3 0.06 -0.02 0.15 -0.04 1.41 1.56 2dhkA11 THR 88 H 0.05 -0.07 0.13 -0.55 8.28 7.84 2dhkA11 THR 88 HA -0.01 0.59 0.99 -0.75 4.39 5.20 2dhkA11 THR 88 HB 0.01 -0.08 0.22 -0.04 4.32 4.43 2dhkA11 THR 88 HG23 0.00 0.04 -0.07 -0.04 1.22 1.15 2dhkA11 LYS 89 H 0.01 0.29 0.11 -0.55 8.42 8.28 2dhkA11 LYS 89 HA 0.03 0.07 0.31 -0.75 4.32 3.98 2dhkA11 LYS 89 HB2 0.01 0.27 0.00 -0.04 1.87 2.11 2dhkA11 LYS 89 HB3 0.01 -0.06 0.10 -0.04 1.79 1.81 2dhkA11 LYS 89 HG2 0.01 0.01 -0.08 -0.04 1.46 1.37 2dhkA11 LYS 89 HG3 0.02 -0.06 -0.26 -0.04 1.46 1.13 2dhkA11 LYS 89 HD2 0.03 -0.04 -0.04 -0.04 1.69 1.60 2dhkA11 LYS 89 HD3 0.01 0.04 -0.22 -0.04 1.68 1.47 2dhkA11 LYS 89 HE2 0.01 0.02 -0.08 -0.04 2.99 2.91 2dhkA11 LYS 89 HE3 0.02 -0.02 -0.06 -0.04 2.99 2.89 2dhkA11 GLN 90 H 0.02 0.10 -0.17 -0.55 8.47 7.88 2dhkA11 GLN 90 HA 0.03 0.14 0.42 -0.75 4.36 4.19 2dhkA11 GLN 90 HB2 0.02 -0.04 0.06 -0.04 2.15 2.14 2dhkA11 GLN 90 HB3 0.02 0.06 -0.05 -0.04 2.02 2.01 2dhkA11 GLN 90 HG2 0.01 0.05 0.01 -0.04 2.40 2.42 2dhkA11 GLN 90 HG3 0.01 0.04 0.01 -0.04 2.39 2.41 2dhkA11 GLN 90 HE21 0.01 0.01 0.02 -0.04 6.97 6.96 2dhkA11 GLN 90 HE22 0.00 0.04 0.02 -0.04 7.69 7.71 2dhkA11 ALA 91 H 0.06 0.07 -0.46 -0.55 8.40 7.52 2dhkA11 ALA 91 HA 0.14 0.12 0.41 -0.75 4.34 4.26 2dhkA11 ALA 91 HB3 0.14 0.04 0.18 -0.04 1.41 1.72 2dhkA11 MET 92 H 0.11 0.43 -0.02 -0.55 8.47 8.44 2dhkA11 MET 92 HA 0.02 0.02 0.30 -0.75 4.52 4.10 2dhkA11 MET 92 HB2 -0.01 -0.00 -0.16 -0.04 2.15 1.94 2dhkA11 MET 92 HB3 0.18 0.03 -0.08 -0.04 2.03 2.12 2dhkA11 MET 92 HG2 0.07 0.11 0.09 -0.04 2.63 2.86 2dhkA11 MET 92 HG3 0.05 0.05 -0.06 -0.04 2.56 2.56 2dhkA11 MET 92 HE3 0.05 0.00 -0.03 -0.04 2.10 2.09 2dhkA11 LEU 93 H 0.06 0.35 -0.44 -0.55 8.37 7.79 2dhkA11 LEU 93 HA 0.01 -0.00 0.28 -0.75 4.35 3.88 2dhkA11 LEU 93 HB2 0.05 0.20 0.08 -0.04 1.64 1.93 2dhkA11 LEU 93 HB3 0.03 -0.01 -0.02 -0.04 1.64 1.59 2dhkA11 LEU 93 HG 0.03 0.18 0.07 -0.04 1.64 1.89 2dhkA11 LEU 93 HD13 0.02 -0.03 -0.07 -0.04 0.93 0.81 2dhkA11 LEU 93 HD23 0.01 -0.01 -0.00 -0.04 0.89 0.85 2dhkA11 TYR 94 H 0.16 0.49 -0.44 -0.55 8.29 7.94 2dhkA11 TYR 94 HA -0.09 0.04 0.49 -0.75 4.56 4.25 2dhkA11 TYR 94 HB2 -0.06 -0.01 0.12 -0.04 3.06 3.06 2dhkA11 TYR 94 HB3 -0.03 0.23 0.21 -0.04 2.98 3.35 2dhkA11 TYR 94 HD2 -0.22 0.00 0.01 -0.04 7.15 6.91 2dhkA11 TYR 94 HE2 -0.33 0.03 0.01 -0.04 6.85 6.51 2dhkA11 TRP 95 H 0.10 0.34 -0.09 -0.55 7.97 7.77 2dhkA11 TRP 95 HA -0.57 0.03 0.45 -0.75 4.62 3.77 2dhkA11 TRP 95 HB2 -0.46 0.03 0.14 -0.04 3.23 2.91 2dhkA11 TRP 95 HB3 -0.64 -0.02 -0.12 -0.04 3.23 2.41 2dhkA11 TRP 95 HD1 -0.00 0.01 -0.15 -0.04 7.22 7.04 2dhkA11 TRP 95 HE1 0.11 -0.01 -0.10 -0.04 10.20 10.16 2dhkA11 TRP 95 HE3 -0.35 -0.03 -0.12 -0.04 7.59 7.05 2dhkA11 TRP 95 HZ2 0.03 -0.01 -0.44 -0.04 7.44 6.98 2dhkA11 TRP 95 HZ3 -0.08 -0.03 -0.17 -0.04 7.13 6.81 2dhkA11 TRP 95 HH2 -0.06 -0.03 -0.27 -0.04 7.19 6.79 2dhkA11 LEU 96 H -0.16 0.72 -0.01 -0.55 8.37 8.37 2dhkA11 LEU 96 HA -0.35 -0.01 0.27 -0.75 4.35 3.50 2dhkA11 LEU 96 HB2 -0.04 0.06 -0.06 -0.04 1.64 1.56 2dhkA11 LEU 96 HB3 0.04 0.02 -0.08 -0.04 1.64 1.58 2dhkA11 LEU 96 HG -0.20 0.18 -0.17 -0.04 1.64 1.40 2dhkA11 LEU 96 HD13 0.03 -0.01 -0.23 -0.04 0.93 0.68 2dhkA11 LEU 96 HD23 -0.26 -0.03 -0.16 -0.04 0.89 0.41 2dhkA11 GLN 97 H -0.12 0.37 -0.42 -0.55 8.47 7.76 2dhkA11 GLN 97 HA -0.05 0.05 0.42 -0.75 4.36 4.03 2dhkA11 GLN 97 HB2 -0.05 0.03 0.13 -0.04 2.15 2.22 2dhkA11 GLN 97 HB3 -0.10 0.02 0.21 -0.04 2.02 2.11 2dhkA11 GLN 97 HG2 -0.06 -0.02 -0.02 -0.04 2.40 2.26 2dhkA11 GLN 97 HG3 -0.11 -0.01 -0.27 -0.04 2.39 1.96 2dhkA11 GLN 97 HE21 -0.11 0.01 -0.03 -0.04 6.97 6.80 2dhkA11 GLN 97 HE22 -0.10 -0.00 -0.02 -0.04 7.69 7.53 2dhkA11 GLN 98 H -0.32 0.53 -0.01 -0.55 8.47 8.13 2dhkA11 GLN 98 HA -0.19 0.01 0.40 -0.75 4.36 3.82 2dhkA11 GLN 98 HB2 -0.82 0.20 0.26 -0.04 2.15 1.76 2dhkA11 GLN 98 HB3 -0.49 -0.07 -0.02 -0.04 2.02 1.40 2dhkA11 GLN 98 HG2 -0.36 0.05 0.12 -0.04 2.40 2.17 2dhkA11 GLN 98 HG3 -0.48 -0.03 0.03 -0.04 2.39 1.87 2dhkA11 GLN 98 HE21 -0.07 0.00 -0.06 -0.04 6.97 6.80 2dhkA11 GLN 98 HE22 -0.13 0.02 -0.05 -0.04 7.69 7.49 2dhkA11 LEU 99 H -0.36 0.59 -0.02 -0.55 8.37 8.02 2dhkA11 LEU 99 HA -0.13 -0.09 0.27 -0.75 4.35 3.66 2dhkA11 LEU 99 HB2 -0.74 0.18 0.03 -0.04 1.64 1.07 2dhkA11 LEU 99 HB3 -0.96 -0.07 -0.08 -0.04 1.64 0.48 2dhkA11 LEU 99 HG -0.10 0.05 0.03 -0.04 1.64 1.58 2dhkA11 LEU 99 HD13 -0.60 -0.04 -0.27 -0.04 0.93 -0.03 2dhkA11 LEU 99 HD23 0.14 -0.03 -0.04 -0.04 0.89 0.92 2dhkA11 GLN 100 H 0.04 0.33 -0.84 -0.55 8.47 7.46 2dhkA11 GLN 100 HA 0.41 -0.02 0.50 -0.75 4.36 4.50 2dhkA11 GLN 100 HB2 0.09 0.38 0.24 -0.04 2.15 2.82 2dhkA11 GLN 100 HB3 0.14 -0.08 0.02 -0.04 2.02 2.06 2dhkA11 GLN 100 HG2 0.25 -0.06 0.09 -0.04 2.40 2.64 2dhkA11 GLN 100 HG3 0.45 0.11 0.10 -0.04 2.39 3.00 2dhkA11 GLN 100 HE21 0.13 0.16 0.01 -0.04 6.97 7.22 2dhkA11 GLN 100 HE22 0.04 -0.07 0.01 -0.04 7.69 7.63 2dhkA11 MET 101 H 0.02 0.43 0.14 -0.55 8.47 8.52 2dhkA11 MET 101 HA 0.27 -0.01 0.31 -0.75 4.52 4.34 2dhkA11 MET 101 HB2 -0.04 0.15 0.18 -0.04 2.15 2.41 2dhkA11 MET 101 HB3 0.08 -0.04 -0.07 -0.04 2.03 1.97 2dhkA11 MET 101 HG2 -0.07 -0.06 -0.00 -0.04 2.63 2.46 2dhkA11 MET 101 HG3 -0.11 0.01 0.02 -0.04 2.56 2.45 2dhkA11 MET 101 HE3 -0.39 -0.02 -0.02 -0.04 2.10 1.63 2dhkA11 LYS 102 H 0.06 0.28 -0.41 -0.55 8.42 7.79 2dhkA11 LYS 102 HA 0.11 0.01 0.35 -0.75 4.32 4.04 2dhkA11 LYS 102 HB2 0.21 0.10 0.08 -0.04 1.87 2.22 2dhkA11 LYS 102 HB3 0.27 -0.05 -0.01 -0.04 1.79 1.95 2dhkA11 LYS 102 HG2 -0.23 0.06 -0.09 -0.04 1.46 1.16 2dhkA11 LYS 102 HG3 -0.90 -0.06 -0.06 -0.04 1.46 0.39 2dhkA11 LYS 102 HD2 -0.38 -0.02 -0.05 -0.04 1.69 1.20 2dhkA11 LYS 102 HD3 -0.14 0.03 -0.09 -0.04 1.68 1.44 2dhkA11 LYS 102 HE2 -0.33 0.03 -0.11 -0.04 2.99 2.55 2dhkA11 LYS 102 HE3 -0.99 -0.05 -0.08 -0.04 2.99 1.83 2dhkA11 ARG 103 H 0.27 0.31 -0.02 -0.55 8.46 8.46 2dhkA11 ARG 103 HA 0.17 -0.02 0.46 -0.75 4.34 4.19 2dhkA11 ARG 103 HB2 0.25 -0.09 -0.02 -0.04 1.90 2.00 2dhkA11 ARG 103 HB3 0.31 0.02 0.26 -0.04 1.80 2.35 2dhkA11 ARG 103 HG2 0.47 -0.03 -0.27 -0.04 1.67 1.80 2dhkA11 ARG 103 HG3 0.25 -0.07 0.06 -0.04 1.67 1.86 2dhkA11 ARG 103 HD2 0.13 0.32 0.14 -0.04 3.22 3.78 2dhkA11 ARG 103 HD3 0.14 -0.11 0.08 -0.04 3.22 3.29 2dhkA11 TRP 104 H 0.45 0.51 0.12 -0.55 7.97 8.50 2dhkA11 TRP 104 HA 0.30 -0.03 0.34 -0.75 4.62 4.48 2dhkA11 TRP 104 HB2 0.10 -0.05 0.05 -0.04 3.23 3.28 2dhkA11 TRP 104 HB3 0.09 0.10 -0.16 -0.04 3.23 3.21 2dhkA11 TRP 104 HD1 0.04 -0.03 0.01 -0.04 7.22 7.20 2dhkA11 TRP 104 HE1 0.02 -0.00 -0.02 -0.04 10.20 10.16 2dhkA11 TRP 104 HE3 0.04 0.21 0.02 -0.04 7.59 7.83 2dhkA11 TRP 104 HZ2 0.01 0.01 -0.02 -0.04 7.44 7.40 2dhkA11 TRP 104 HZ3 0.02 -0.04 -0.04 -0.04 7.13 7.03 2dhkA11 TRP 104 HH2 0.01 0.01 -0.06 -0.04 7.19 7.11 2dhkA11 GLU 105 H 0.33 0.46 -0.65 -0.55 8.60 8.19 2dhkA11 GLU 105 HA -1.07 -0.06 0.37 -0.75 4.29 2.78 2dhkA11 GLU 105 HB2 0.11 0.32 0.24 -0.04 2.09 2.71 2dhkA11 GLU 105 HB3 -0.05 -0.09 0.00 -0.04 1.99 1.81 2dhkA11 GLU 105 HG2 0.52 -0.00 0.07 -0.04 2.34 2.89 2dhkA11 GLU 105 HG3 0.21 -0.12 -0.04 -0.04 2.34 2.35 2dhkA11 PHE 106 H 0.06 0.43 0.07 -0.55 8.34 8.34 2dhkA11 PHE 106 HA -0.15 -0.02 0.38 -0.75 4.62 4.06 2dhkA11 PHE 106 HB2 -0.11 -0.08 0.16 -0.04 3.15 3.07 2dhkA11 PHE 106 HB3 -0.27 0.13 0.22 -0.04 3.06 3.09 2dhkA11 PHE 106 HD2 -0.33 -0.00 0.01 -0.04 7.28 6.92 2dhkA11 PHE 106 HE2 -0.08 -0.04 -0.03 -0.04 7.38 7.19 2dhkA11 PHE 106 HZ -0.05 -0.05 -0.03 -0.04 7.32 7.15 2dhkA11 HIS 107 H -0.29 0.30 -0.35 -0.55 8.41 7.52 2dhkA11 HIS 107 HA -0.53 -0.00 0.41 -0.75 4.63 3.75 2dhkA11 HIS 107 HB2 -0.20 0.10 0.20 -0.04 3.26 3.32 2dhkA11 HIS 107 HB3 -0.16 -0.06 0.01 -0.04 3.20 2.95 2dhkA11 HIS 107 HD2 0.12 -0.09 -0.28 -0.04 6.97 6.66 2dhkA11 HIS 107 HE1 0.11 -0.03 -0.00 -0.04 7.75 7.78 2dhkA11 ASN 108 H -0.52 0.62 0.13 -0.55 8.53 8.21 2dhkA11 ASN 108 HA -0.22 -0.08 0.34 -0.75 4.76 4.04 2dhkA11 ASN 108 HB2 -1.18 0.09 0.15 -0.04 2.88 1.90 2dhkA11 ASN 108 HB3 -0.41 -0.07 -0.03 -0.04 2.79 2.25 2dhkA11 ASN 108 HD21 0.63 -0.07 0.00 -0.04 7.03 7.55 2dhkA11 ASN 108 HD22 0.14 -0.00 0.00 -0.04 7.74 7.84 2dhkA11 SER 109 H -0.38 0.63 -0.24 -0.55 8.46 7.92 2dhkA11 SER 109 HA -0.16 -0.12 0.34 -0.75 4.49 3.79 2dhkA11 SER 109 HB2 -0.21 0.30 0.10 -0.04 3.95 4.11 2dhkA11 SER 109 HB3 -0.09 -0.05 -0.01 -0.04 3.93 3.73 2dhkA11 PRO 110 HA -0.08 0.09 0.54 -0.51 4.44 4.49 2dhkA11 PRO 110 HB2 -0.04 0.11 0.02 -0.04 2.28 2.33 2dhkA11 PRO 110 HB3 -0.05 -0.04 0.15 -0.04 2.02 2.04 2dhkA11 PRO 110 HG2 -0.04 -0.00 0.08 -0.04 2.03 2.03 2dhkA11 PRO 110 HG3 -0.04 -0.06 0.08 -0.04 2.03 1.98 2dhkA11 PRO 110 HD2 -0.08 -0.01 0.21 -0.04 3.68 3.76 2dhkA11 PRO 110 HD3 -0.09 0.11 0.14 -0.04 3.65 3.77 2dhkA11 PRO 111 HA -0.04 0.05 0.41 -0.51 4.44 4.36 2dhkA11 PRO 111 HB2 -0.02 -0.04 0.13 -0.04 2.28 2.31 2dhkA11 PRO 111 HB3 -0.04 0.01 0.16 -0.04 2.02 2.11 2dhkA11 PRO 111 HG2 -0.03 0.08 0.03 -0.04 2.03 2.07 2dhkA11 PRO 111 HG3 -0.03 -0.02 0.10 -0.04 2.03 2.03 2dhkA11 PRO 111 HD2 -0.04 0.04 0.23 -0.04 3.68 3.87 2dhkA11 PRO 111 HD3 -0.06 0.21 0.25 -0.04 3.65 4.01 2dhkA11 ALA 112 H -0.01 -0.00 0.15 -0.55 8.40 7.99 2dhkA11 ALA 112 HA -0.01 0.01 0.36 -0.75 4.34 3.95 2dhkA11 ALA 112 HB3 -0.00 -0.00 0.11 -0.04 1.41 1.47 2dhkA11 PRO 113 HA -0.01 0.14 0.44 -0.51 4.44 4.50 2dhkA11 PRO 113 HB2 -0.00 0.02 0.07 -0.04 2.28 2.33 2dhkA11 PRO 113 HB3 -0.00 0.04 0.13 -0.04 2.02 2.15 2dhkA11 PRO 113 HG2 -0.00 -0.02 -0.01 -0.04 2.03 1.96 2dhkA11 PRO 113 HG3 -0.00 0.01 0.06 -0.04 2.03 2.06 2dhkA11 PRO 113 HD2 -0.00 0.01 0.21 -0.04 3.68 3.86 2dhkA11 PRO 113 HD3 -0.00 0.16 0.16 -0.04 3.65 3.92 2dhkA11 SER 114 H -0.00 0.23 0.17 -0.55 8.46 8.30 2dhkA11 SER 114 HA -0.00 0.10 0.61 -0.75 4.49 4.44 2dhkA11 SER 114 HB2 -0.01 0.03 -0.09 -0.04 3.95 3.84 2dhkA11 SER 114 HB3 -0.00 -0.04 0.07 -0.04 3.93 3.92 2dhkA11 GLY 115 H -0.00 0.10 0.13 -0.55 8.43 8.11 2dhkA11 GLY 115 HA2 -0.00 0.07 0.41 -0.51 4.01 3.98 2dhkA11 GLY 115 HA3 -0.00 -0.02 0.38 -0.51 4.01 3.86 2dhkA11 PRO 116 HA -0.00 0.14 0.43 -0.51 4.44 4.50 2dhkA11 PRO 116 HB2 0.00 -0.01 0.07 -0.04 2.28 2.30 2dhkA11 PRO 116 HB3 -0.00 0.04 0.15 -0.04 2.02 2.17 2dhkA11 PRO 116 HG2 0.00 -0.02 -0.01 -0.04 2.03 1.97 2dhkA11 PRO 116 HG3 0.00 0.03 0.07 -0.04 2.03 2.09 2dhkA11 PRO 116 HD2 -0.00 0.01 0.22 -0.04 3.68 3.86 2dhkA11 PRO 116 HD3 -0.00 0.20 0.19 -0.04 3.65 4.00 2dhkA11 SER 117 H -0.00 -0.10 -0.85 -0.55 8.46 6.97 2dhkA11 SER 117 HA 0.00 -0.05 0.27 -0.75 4.49 3.95 2dhkA11 SER 117 HB2 -0.00 0.08 -0.03 -0.04 3.95 3.95 2dhkA11 SER 117 HB3 -0.00 0.01 -0.09 -0.04 3.93 3.81 2dhkA11 SER 118 H 0.00 0.09 0.09 -0.55 8.46 8.09 2dhkA11 SER 118 HA 0.00 0.19 0.95 -0.75 4.49 4.87 2dhkA11 SER 118 HB2 0.00 0.12 0.01 -0.04 3.95 4.03 2dhkA11 SER 118 HB3 0.00 -0.06 0.19 -0.04 3.93 4.02 2dhkA11 GLY 119 H 0.00 0.25 -0.04 -0.55 8.43 8.09 2dhkA11 GLY 119 HA2 0.00 0.09 0.19 -0.51 4.01 3.78 2dhkA11 GLY 119 HA3 0.00 0.10 0.25 -0.51 4.01 3.86