============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 10 1.000 26.121 47.912 -4.025 -99.200 -91.000 HIS 21 0.900 9.622 46.204 -1.371 -99.200 -91.000 TYR 37 0.840 25.493 56.428 27.610 -99.200 -91.000 TYR 39 0.840 16.864 49.981 25.001 -99.200 -91.000 PHE 54 1.000 3.289 47.191 8.931 -99.200 -91.000 PHE 55 1.000 9.044 50.321 14.298 -99.200 -91.000 PHE 56 1.000 3.953 44.398 18.950 -99.200 -91.000 HIS 63 0.900 11.408 48.333 22.109 -99.200 -91.000 PHE 79 1.000 20.364 41.393 10.470 -99.200 -91.000 TYR 111 0.840 4.148 42.477 12.864 -99.200 -91.000 TYR 115 0.840 7.242 39.423 10.557 -99.200 -91.000 TYR 121 0.840 4.440 38.784 18.446 -99.200 -91.000 TYR 130 0.840 5.760 52.697 17.708 -99.200 -91.000 TRP 190 1.040 7.965 30.470 -1.199 -99.200 -91.000 TRP6 190 1.020 9.135 32.344 -0.351 -99.200 -91.000 TRP 212 1.040 12.858 43.587 -7.725 -99.200 -91.000 TRP6 212 1.020 12.349 45.792 -6.983 -99.200 -91.000 PHE 213 1.000 5.027 43.158 -11.587 -99.200 -91.000 PHE 223 1.000 -0.567 41.143 -11.314 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dnhA1 VAL 4 HA 0.01 -0.04 0.13 -0.75 4.13 3.48 3dnhA1 VAL 4 HB 0.01 -0.02 -0.01 -0.04 2.12 2.06 3dnhA1 VAL 4 HG13 0.01 -0.00 -0.02 -0.04 0.97 0.91 3dnhA1 VAL 4 HG23 0.01 -0.01 0.02 -0.04 0.95 0.93 3dnhA1 ALA 5 H 0.01 0.15 0.06 -0.55 8.40 8.07 3dnhA1 ALA 5 HA 0.01 0.08 0.39 -0.75 4.34 4.06 3dnhA1 ALA 5 HB3 0.01 -0.01 0.05 -0.04 1.41 1.42 3dnhA1 PRO 6 HA 0.01 0.07 0.39 -0.51 4.44 4.39 3dnhA1 PRO 6 HB2 0.01 0.13 -0.03 -0.04 2.28 2.35 3dnhA1 PRO 6 HB3 0.01 -0.03 0.10 -0.04 2.02 2.06 3dnhA1 PRO 6 HG2 0.01 0.03 -0.01 -0.04 2.03 2.01 3dnhA1 PRO 6 HG3 0.01 -0.01 0.05 -0.04 2.03 2.03 3dnhA1 PRO 6 HD2 0.01 0.00 0.19 -0.04 3.68 3.84 3dnhA1 PRO 6 HD3 0.01 0.19 0.22 -0.04 3.65 4.03 3dnhA1 PRO 7 HA 0.01 0.02 0.51 -0.51 4.44 4.47 3dnhA1 PRO 7 HB2 0.01 0.28 -0.03 -0.04 2.28 2.50 3dnhA1 PRO 7 HB3 0.01 -0.02 0.16 -0.04 2.02 2.14 3dnhA1 PRO 7 HG2 0.01 0.01 0.08 -0.04 2.03 2.09 3dnhA1 PRO 7 HG3 0.01 0.00 0.12 -0.04 2.03 2.12 3dnhA1 PRO 7 HD2 0.01 0.05 0.22 -0.04 3.68 3.91 3dnhA1 PRO 7 HD3 0.01 0.12 0.16 -0.04 3.65 3.90 3dnhA1 VAL 8 H 0.02 0.13 0.12 -0.55 8.24 7.95 3dnhA1 VAL 8 HA 0.01 0.13 0.35 -0.75 4.13 3.87 3dnhA1 VAL 8 HB 0.02 -0.01 -0.01 -0.04 2.12 2.08 3dnhA1 VAL 8 HG13 0.02 0.01 -0.02 -0.04 0.97 0.94 3dnhA1 VAL 8 HG23 0.02 0.01 -0.21 -0.04 0.95 0.74 3dnhA1 ILE 9 H 0.01 0.07 -0.27 -0.55 8.25 7.52 3dnhA1 ILE 9 HA 0.01 0.17 0.79 -0.75 4.18 4.39 3dnhA1 ILE 9 HB 0.01 -0.04 -0.01 -0.04 1.89 1.82 3dnhA1 ILE 9 HG12 0.01 0.07 -0.19 -0.04 1.49 1.34 3dnhA1 ILE 9 HG13 0.02 -0.13 -0.30 -0.04 1.21 0.75 3dnhA1 ILE 9 HG23 0.01 0.03 -0.24 -0.04 0.93 0.69 3dnhA1 ILE 9 HD13 0.02 -0.00 -0.31 -0.04 0.88 0.55 3dnhA1 THR 10 H 0.00 0.14 -0.05 -0.55 8.28 7.82 3dnhA1 THR 10 HA 0.01 0.12 0.59 -0.75 4.39 4.35 3dnhA1 THR 10 HB 0.00 -0.05 0.08 -0.04 4.32 4.31 3dnhA1 THR 10 HG23 0.00 0.04 -0.05 -0.04 1.22 1.16 3dnhA1 PRO 11 HA 0.01 0.02 0.41 -0.51 4.44 4.37 3dnhA1 PRO 11 HB2 0.00 -0.01 -0.00 -0.04 2.28 2.23 3dnhA1 PRO 11 HB3 0.01 -0.00 0.09 -0.04 2.02 2.07 3dnhA1 PRO 11 HG2 0.01 -0.00 0.11 -0.04 2.03 2.10 3dnhA1 PRO 11 HG3 0.01 0.07 0.12 -0.04 2.03 2.19 3dnhA1 PRO 11 HD2 0.00 0.05 0.22 -0.04 3.68 3.92 3dnhA1 PRO 11 HD3 0.01 0.28 0.34 -0.04 3.65 4.24 3dnhA1 ARG 12 H 0.00 0.12 0.08 -0.55 8.46 8.11 3dnhA1 ARG 12 HA -0.00 0.14 0.19 -0.75 4.34 3.91 3dnhA1 ARG 12 HB2 0.00 0.02 0.13 -0.04 1.90 2.01 3dnhA1 ARG 12 HB3 -0.00 -0.01 0.08 -0.04 1.80 1.83 3dnhA1 ARG 12 HG2 -0.00 0.03 0.02 -0.04 1.67 1.67 3dnhA1 ARG 12 HG3 -0.00 -0.01 0.03 -0.04 1.67 1.64 3dnhA1 ARG 12 HD2 -0.00 -0.00 0.05 -0.04 3.22 3.22 3dnhA1 ARG 12 HD3 -0.00 0.04 0.01 -0.04 3.22 3.23 3dnhA1 PHE 24 HA -0.03 -0.06 0.18 -0.75 4.62 3.95 3dnhA1 PHE 24 HB2 -0.02 0.05 0.04 -0.04 3.15 3.18 3dnhA1 PHE 24 HB3 -0.02 -0.02 0.10 -0.04 3.06 3.08 3dnhA1 PHE 24 HD2 -0.02 0.02 -0.08 -0.04 7.28 7.16 3dnhA1 PHE 24 HE2 -0.02 0.03 -0.10 -0.04 7.38 7.25 3dnhA1 PHE 24 HZ -0.01 0.04 -0.71 -0.04 7.32 6.60 3dnhA1 GLU 25 H -0.40 0.16 0.03 -0.55 8.60 7.84 3dnhA1 GLU 25 HA -0.18 0.23 0.99 -0.75 4.29 4.57 3dnhA1 GLU 25 HB2 -0.15 0.13 0.01 -0.04 2.09 2.04 3dnhA1 GLU 25 HB3 -0.23 -0.12 0.17 -0.04 1.99 1.77 3dnhA1 GLU 25 HG2 -0.09 0.08 0.10 -0.04 2.34 2.39 3dnhA1 GLU 25 HG3 -0.11 0.07 0.03 -0.04 2.34 2.29 3dnhA1 ALA 26 H -0.19 0.27 0.04 -0.55 8.40 7.97 3dnhA1 ALA 26 HA -0.55 0.09 0.08 -0.75 4.34 3.21 3dnhA1 ALA 26 HB3 0.03 0.04 0.06 -0.04 1.41 1.50 3dnhA1 VAL 27 H -0.14 0.07 -0.20 -0.55 8.24 7.42 3dnhA1 VAL 27 HA -0.06 0.08 0.23 -0.75 4.13 3.62 3dnhA1 VAL 27 HB -0.10 -0.04 0.07 -0.04 2.12 2.01 3dnhA1 VAL 27 HG13 -0.05 0.04 -0.12 -0.04 0.97 0.80 3dnhA1 VAL 27 HG23 -0.03 -0.01 -0.00 -0.04 0.95 0.87 3dnhA1 ARG 28 H -0.22 0.09 -0.11 -0.55 8.46 7.67 3dnhA1 ARG 28 HA -0.34 0.10 0.40 -0.75 4.34 3.75 3dnhA1 ARG 28 HB2 -0.35 0.01 0.08 -0.04 1.90 1.59 3dnhA1 ARG 28 HB3 -0.28 0.00 0.16 -0.04 1.80 1.64 3dnhA1 ARG 28 HG2 -0.37 0.02 -0.01 -0.04 1.67 1.27 3dnhA1 ARG 28 HG3 -0.32 0.02 -0.21 -0.04 1.67 1.12 3dnhA1 ARG 28 HD2 -0.66 -0.05 -0.06 -0.04 3.22 2.42 3dnhA1 ARG 28 HD3 -1.07 -0.00 0.02 -0.04 3.22 2.13 3dnhA1 VAL 29 H -0.33 0.53 -0.05 -0.55 8.24 7.84 3dnhA1 VAL 29 HA -0.12 0.05 0.39 -0.75 4.13 3.70 3dnhA1 VAL 29 HB -0.52 0.04 -0.11 -0.04 2.12 1.49 3dnhA1 VAL 29 HG13 0.05 0.01 -0.20 -0.04 0.97 0.79 3dnhA1 VAL 29 HG23 -0.35 -0.01 -0.02 -0.04 0.95 0.53 3dnhA1 ALA 30 H -0.12 0.57 -0.27 -0.55 8.40 8.04 3dnhA1 ALA 30 HA 0.02 -0.00 0.42 -0.75 4.34 4.02 3dnhA1 ALA 30 HB3 0.00 0.02 -0.00 -0.04 1.41 1.39 3dnhA1 ARG 31 H 0.02 0.59 -0.06 -0.55 8.46 8.46 3dnhA1 ARG 31 HA 0.24 0.07 0.41 -0.75 4.34 4.30 3dnhA1 ARG 31 HB2 0.08 0.03 0.13 -0.04 1.90 2.10 3dnhA1 ARG 31 HB3 0.64 -0.04 -0.01 -0.04 1.80 2.35 3dnhA1 ARG 31 HG2 0.23 0.10 0.08 -0.04 1.67 2.03 3dnhA1 ARG 31 HG3 0.09 -0.00 0.03 -0.04 1.67 1.75 3dnhA1 ARG 31 HD2 0.11 0.31 0.06 -0.04 3.22 3.66 3dnhA1 ARG 31 HD3 0.07 -0.13 -0.06 -0.04 3.22 3.05 3dnhA1 ASP 32 H 0.13 0.48 -0.28 -0.55 8.40 8.18 3dnhA1 ASP 32 HA 0.41 0.00 0.43 -0.75 4.63 4.72 3dnhA1 ASP 32 HB2 0.10 0.00 0.10 -0.04 2.71 2.88 3dnhA1 ASP 32 HB3 0.09 0.00 0.06 -0.04 2.70 2.81 3dnhA1 VAL 33 H 0.08 0.59 -0.10 -0.55 8.24 8.26 3dnhA1 VAL 33 HA 0.05 0.02 0.32 -0.75 4.13 3.77 3dnhA1 VAL 33 HB 0.04 0.09 0.04 -0.04 2.12 2.25 3dnhA1 VAL 33 HG13 -0.02 -0.03 -0.27 -0.04 0.97 0.61 3dnhA1 VAL 33 HG23 0.02 0.06 -0.06 -0.04 0.95 0.93 3dnhA1 LEU 34 H 0.11 0.54 -0.26 -0.55 8.37 8.21 3dnhA1 LEU 34 HA 0.02 -0.01 0.39 -0.75 4.35 4.00 3dnhA1 LEU 34 HB2 0.07 -0.03 0.06 -0.04 1.64 1.69 3dnhA1 LEU 34 HB3 0.16 0.13 0.13 -0.04 1.64 2.02 3dnhA1 LEU 34 HG -0.25 0.00 -0.26 -0.04 1.64 1.09 3dnhA1 LEU 34 HD13 -0.01 0.00 0.01 -0.04 0.93 0.90 3dnhA1 LEU 34 HD23 0.06 0.00 0.00 -0.04 0.89 0.92 3dnhA1 HIS 35 H 0.24 0.34 -0.38 -0.55 8.41 8.06 3dnhA1 HIS 35 HA 0.02 0.12 0.33 -0.75 4.63 4.35 3dnhA1 HIS 35 HB2 0.01 0.06 0.03 -0.04 3.26 3.32 3dnhA1 HIS 35 HB3 -0.09 -0.07 -0.06 -0.04 3.20 2.95 3dnhA1 HIS 35 HD2 0.12 0.26 0.04 -0.04 6.97 7.34 3dnhA1 HIS 35 HE1 -0.06 -0.03 -0.15 -0.04 7.75 7.47 3dnhA1 THR 36 H 0.10 0.27 -0.39 -0.55 8.28 7.72 3dnhA1 THR 36 HA 0.08 0.19 0.79 -0.75 4.39 4.70 3dnhA1 THR 36 HB 0.09 0.01 0.04 -0.04 4.32 4.42 3dnhA1 THR 36 HG23 0.08 -0.03 -0.33 -0.04 1.22 0.90 3dnhA1 SER 37 H 0.05 0.33 -0.24 -0.55 8.46 8.06 3dnhA1 SER 37 HA 0.06 0.03 0.96 -0.75 4.49 4.78 3dnhA1 SER 37 HB2 0.03 0.07 0.06 -0.04 3.95 4.07 3dnhA1 SER 37 HB3 0.03 -0.01 0.05 -0.04 3.93 3.96 3dnhA1 ARG 38 H 0.10 0.06 0.19 -0.55 8.46 8.27 3dnhA1 ARG 38 HA 0.18 0.25 0.75 -0.75 4.34 4.77 3dnhA1 ARG 38 HB2 0.13 -0.07 0.19 -0.04 1.90 2.10 3dnhA1 ARG 38 HB3 0.21 -0.06 -0.01 -0.04 1.80 1.90 3dnhA1 ARG 38 HG2 0.14 0.06 0.02 -0.04 1.67 1.85 3dnhA1 ARG 38 HG3 0.06 0.01 -0.08 -0.04 1.67 1.62 3dnhA1 ARG 38 HD2 0.05 0.00 -0.09 -0.04 3.22 3.13 3dnhA1 ARG 38 HD3 0.20 -0.11 0.01 -0.04 3.22 3.28 3dnhA1 THR 39 H 0.17 0.03 0.20 -0.55 8.28 8.13 3dnhA1 THR 39 HA 0.01 0.31 0.94 -0.75 4.39 4.90 3dnhA1 THR 39 HB 0.16 -0.06 0.15 -0.04 4.32 4.52 3dnhA1 THR 39 HG23 -0.13 0.01 -0.03 -0.04 1.22 1.04 3dnhA1 ALA 40 H -0.02 0.61 0.39 -0.55 8.40 8.83 3dnhA1 ALA 40 HA 0.15 0.30 0.98 -0.75 4.34 5.02 3dnhA1 ALA 40 HB3 -0.04 0.01 -0.11 -0.04 1.41 1.23 3dnhA1 ALA 41 H 0.08 0.46 0.33 -0.55 8.40 8.72 3dnhA1 ALA 41 HA -0.13 0.21 0.95 -0.75 4.34 4.62 3dnhA1 ALA 41 HB3 -0.02 -0.03 0.14 -0.04 1.41 1.46 3dnhA1 LEU 42 H -0.17 0.59 0.33 -0.55 8.37 8.57 3dnhA1 LEU 42 HA -0.17 0.29 0.98 -0.75 4.35 4.70 3dnhA1 LEU 42 HB2 -0.31 -0.01 -0.21 -0.04 1.64 1.07 3dnhA1 LEU 42 HB3 -0.26 -0.15 0.02 -0.04 1.64 1.21 3dnhA1 LEU 42 HG -0.68 0.00 -0.17 -0.04 1.64 0.75 3dnhA1 LEU 42 HD13 -0.20 -0.02 -0.22 -0.04 0.93 0.45 3dnhA1 LEU 42 HD23 -0.18 0.04 -0.15 -0.04 0.89 0.55 3dnhA1 ALA 43 H -0.08 0.76 0.36 -0.55 8.40 8.90 3dnhA1 ALA 43 HA -0.05 0.27 1.09 -0.75 4.34 4.89 3dnhA1 ALA 43 HB3 -0.03 -0.02 -0.01 -0.04 1.41 1.31 3dnhA1 THR 44 H 0.06 0.44 0.43 -0.55 8.28 8.65 3dnhA1 THR 44 HA 0.05 0.26 0.69 -0.75 4.39 4.64 3dnhA1 THR 44 HB 0.12 -0.01 -0.10 -0.04 4.32 4.29 3dnhA1 THR 44 HG23 0.23 -0.03 -0.12 -0.04 1.22 1.25 3dnhA1 LEU 45 H 0.05 0.32 0.19 -0.55 8.37 8.39 3dnhA1 LEU 45 HA 0.07 0.17 1.05 -0.75 4.35 4.90 3dnhA1 LEU 45 HB2 0.03 0.02 0.05 -0.04 1.64 1.71 3dnhA1 LEU 45 HB3 0.04 0.06 -0.10 -0.04 1.64 1.60 3dnhA1 LEU 45 HG 0.03 0.04 -0.18 -0.04 1.64 1.49 3dnhA1 LEU 45 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.83 3dnhA1 LEU 45 HD23 0.03 0.01 -0.13 -0.04 0.89 0.76 3dnhA1 ASP 46 H 0.09 0.69 0.12 -0.55 8.40 8.75 3dnhA1 ASP 46 HA 0.00 0.16 0.61 -0.75 4.63 4.64 3dnhA1 ASP 46 HB2 0.07 0.12 0.02 -0.04 2.71 2.88 3dnhA1 ASP 46 HB3 0.09 -0.18 0.14 -0.04 2.70 2.72 3dnhA1 PRO 47 HA 0.02 0.17 0.38 -0.51 4.44 4.49 3dnhA1 PRO 47 HB2 -0.00 -0.00 -0.04 -0.04 2.28 2.20 3dnhA1 PRO 47 HB3 0.00 0.11 0.10 -0.04 2.02 2.19 3dnhA1 PRO 47 HG2 -0.02 -0.06 0.05 -0.04 2.03 1.96 3dnhA1 PRO 47 HG3 -0.02 0.12 0.04 -0.04 2.03 2.12 3dnhA1 PRO 47 HD2 -0.03 -0.03 0.23 -0.04 3.68 3.81 3dnhA1 PRO 47 HD3 -0.02 0.34 0.27 -0.04 3.65 4.20 3dnhA1 VAL 48 H 0.01 -0.07 -0.22 -0.55 8.24 7.41 3dnhA1 VAL 48 HA 0.02 0.26 0.87 -0.75 4.13 4.52 3dnhA1 VAL 48 HB 0.00 -0.08 0.08 -0.04 2.12 2.08 3dnhA1 VAL 48 HG13 0.01 0.01 -0.08 -0.04 0.97 0.86 3dnhA1 VAL 48 HG23 -0.00 0.01 -0.07 -0.04 0.95 0.85 3dnhA1 SER 49 H 0.05 -0.05 0.01 -0.55 8.46 7.93 3dnhA1 SER 49 HA 0.10 0.16 0.35 -0.75 4.49 4.36 3dnhA1 SER 49 HB2 0.19 0.04 0.08 -0.04 3.95 4.23 3dnhA1 SER 49 HB3 0.02 -0.00 0.07 -0.04 3.93 3.98 3dnhA1 GLY 50 H 0.09 0.19 -0.13 -0.55 8.43 8.03 3dnhA1 GLY 50 HA2 0.05 0.14 0.25 -0.51 4.01 3.94 3dnhA1 GLY 50 HA3 0.04 0.10 0.42 -0.51 4.01 4.06 3dnhA1 TYR 51 H 0.38 -0.10 -0.61 -0.55 8.29 7.42 3dnhA1 TYR 51 HA 0.02 0.11 0.51 -0.75 4.56 4.45 3dnhA1 TYR 51 HB2 0.03 -0.16 0.03 -0.04 3.06 2.93 3dnhA1 TYR 51 HB3 0.04 0.21 0.04 -0.04 2.98 3.22 3dnhA1 TYR 51 HD2 0.01 0.00 -0.04 -0.04 7.15 7.09 3dnhA1 TYR 51 HE2 0.01 -0.00 0.01 -0.04 6.85 6.83 3dnhA1 PRO 52 HA 0.09 0.27 0.79 -0.51 4.44 5.08 3dnhA1 PRO 52 HB2 0.03 -0.03 -0.02 -0.04 2.28 2.21 3dnhA1 PRO 52 HB3 0.03 0.06 0.08 -0.04 2.02 2.15 3dnhA1 PRO 52 HG2 0.04 -0.02 0.02 -0.04 2.03 2.03 3dnhA1 PRO 52 HG3 0.01 0.05 0.05 -0.04 2.03 2.09 3dnhA1 PRO 52 HD2 0.11 0.02 0.22 -0.04 3.68 3.99 3dnhA1 PRO 52 HD3 -0.02 0.18 0.20 -0.04 3.65 3.97 3dnhA1 TYR 53 H 0.12 0.63 0.32 -0.55 8.29 8.82 3dnhA1 TYR 53 HA 0.01 0.10 0.73 -0.75 4.56 4.64 3dnhA1 TYR 53 HB2 0.02 0.03 -0.20 -0.04 3.06 2.87 3dnhA1 TYR 53 HB3 0.02 -0.01 -0.13 -0.04 2.98 2.81 3dnhA1 TYR 53 HD2 0.00 0.00 -0.17 -0.04 7.15 6.95 3dnhA1 TYR 53 HE2 0.02 -0.08 -0.07 -0.04 6.85 6.69 3dnhA1 THR 54 H -0.57 0.15 0.16 -0.55 8.28 7.47 3dnhA1 THR 54 HA -0.20 0.40 1.21 -0.75 4.39 5.04 3dnhA1 THR 54 HB -0.19 0.06 0.05 -0.04 4.32 4.20 3dnhA1 THR 54 HG23 -0.10 -0.01 -0.15 -0.04 1.22 0.92 3dnhA1 THR 55 H -0.25 0.73 0.45 -0.55 8.28 8.66 3dnhA1 THR 55 HA -0.28 0.08 0.41 -0.75 4.39 3.84 3dnhA1 THR 55 HB -0.37 0.00 0.02 -0.04 4.32 3.93 3dnhA1 THR 55 HG23 -0.74 0.01 -0.14 -0.04 1.22 0.31 3dnhA1 ALA 56 H -0.20 0.15 0.22 -0.55 8.40 8.03 3dnhA1 ALA 56 HA -0.18 0.34 1.02 -0.75 4.34 4.76 3dnhA1 ALA 56 HB3 -0.17 -0.01 0.08 -0.04 1.41 1.27 3dnhA1 THR 57 H -0.14 0.65 0.36 -0.55 8.28 8.60 3dnhA1 THR 57 HA -0.08 0.09 0.79 -0.75 4.39 4.44 3dnhA1 THR 57 HB -0.18 -0.05 -0.29 -0.04 4.32 3.77 3dnhA1 THR 57 HG23 -0.30 0.04 -0.23 -0.04 1.22 0.68 3dnhA1 ASN 58 H 0.00 0.09 0.22 -0.55 8.53 8.30 3dnhA1 ASN 58 HA -0.18 0.30 0.89 -0.75 4.76 5.01 3dnhA1 ASN 58 HB2 -0.35 -0.09 0.07 -0.04 2.88 2.46 3dnhA1 ASN 58 HB3 -1.72 0.13 0.00 -0.04 2.79 1.16 3dnhA1 ASN 58 HD21 -0.03 -0.03 -0.02 -0.04 7.03 6.91 3dnhA1 ASN 58 HD22 0.03 -0.02 0.01 -0.04 7.74 7.72 3dnhA1 ILE 59 H 0.01 0.60 0.33 -0.55 8.25 8.64 3dnhA1 ILE 59 HA 0.05 0.13 0.84 -0.75 4.18 4.45 3dnhA1 ILE 59 HB 0.06 0.19 0.11 -0.04 1.89 2.20 3dnhA1 ILE 59 HG12 0.00 -0.08 -0.32 -0.04 1.49 1.05 3dnhA1 ILE 59 HG13 0.03 -0.01 -0.20 -0.04 1.21 0.98 3dnhA1 ILE 59 HG23 0.03 -0.02 -0.15 -0.04 0.93 0.74 3dnhA1 ILE 59 HD13 0.03 -0.00 -0.17 -0.04 0.88 0.69 3dnhA1 GLY 60 H -0.28 0.62 0.39 -0.55 8.43 8.61 3dnhA1 GLY 60 HA2 -0.14 0.20 0.80 -0.51 4.01 4.36 3dnhA1 GLY 60 HA3 -1.09 -0.06 0.28 -0.51 4.01 2.63 3dnhA1 ILE 61 H 0.11 0.24 0.06 -0.55 8.25 8.11 3dnhA1 ILE 61 HA 0.14 0.25 0.73 -0.75 4.18 4.55 3dnhA1 ILE 61 HB 0.02 -0.06 -0.07 -0.04 1.89 1.73 3dnhA1 ILE 61 HG12 -0.02 -0.08 -0.56 -0.04 1.49 0.79 3dnhA1 ILE 61 HG13 -0.12 0.05 -0.14 -0.04 1.21 0.96 3dnhA1 ILE 61 HG23 -0.19 0.05 -0.32 -0.04 0.93 0.43 3dnhA1 ILE 61 HD13 -0.08 0.04 -0.13 -0.04 0.88 0.67 3dnhA1 GLU 62 H 0.19 0.63 0.05 -0.55 8.60 8.92 3dnhA1 GLU 62 HA 0.12 0.19 0.69 -0.75 4.29 4.53 3dnhA1 GLU 62 HB2 0.08 -0.14 0.06 -0.04 2.09 2.04 3dnhA1 GLU 62 HB3 0.03 -0.03 0.09 -0.04 1.99 2.04 3dnhA1 GLU 62 HG2 -0.06 0.00 -0.15 -0.04 2.34 2.09 3dnhA1 GLU 62 HG3 0.28 0.25 -0.10 -0.04 2.34 2.72 3dnhA1 PRO 63 HA 0.05 0.12 0.29 -0.51 4.44 4.38 3dnhA1 PRO 63 HB2 0.02 -0.03 0.06 -0.04 2.28 2.28 3dnhA1 PRO 63 HB3 0.01 0.09 0.08 -0.04 2.02 2.17 3dnhA1 PRO 63 HG2 0.01 0.01 0.08 -0.04 2.03 2.09 3dnhA1 PRO 63 HG3 0.02 0.09 0.09 -0.04 2.03 2.19 3dnhA1 PRO 63 HD2 0.02 0.05 0.18 -0.04 3.68 3.89 3dnhA1 PRO 63 HD3 0.04 0.21 0.20 -0.04 3.65 4.06 3dnhA1 ASP 64 H 0.05 0.05 -0.26 -0.55 8.40 7.68 3dnhA1 ASP 64 HA 0.06 0.20 0.61 -0.75 4.63 4.75 3dnhA1 ASP 64 HB2 0.05 0.10 0.21 -0.04 2.71 3.03 3dnhA1 ASP 64 HB3 0.04 -0.06 0.09 -0.04 2.70 2.73 3dnhA1 GLY 65 H 0.08 0.70 -0.47 -0.55 8.43 8.20 3dnhA1 GLY 65 HA2 -0.04 0.09 0.16 -0.51 4.01 3.71 3dnhA1 GLY 65 HA3 0.09 0.13 0.49 -0.51 4.01 4.20 3dnhA1 THR 66 H 0.07 -0.09 -0.25 -0.55 8.28 7.46 3dnhA1 THR 66 HA 0.07 0.17 0.36 -0.75 4.39 4.24 3dnhA1 THR 66 HB 0.09 -0.16 0.06 -0.04 4.32 4.27 3dnhA1 THR 66 HG23 0.10 0.07 -0.09 -0.04 1.22 1.26 3dnhA1 PRO 67 HA 0.13 0.38 0.77 -0.51 4.44 5.21 3dnhA1 PRO 67 HB2 0.17 -0.11 -0.02 -0.04 2.28 2.28 3dnhA1 PRO 67 HB3 0.09 0.13 0.10 -0.04 2.02 2.30 3dnhA1 PRO 67 HG2 0.08 -0.05 0.04 -0.04 2.03 2.06 3dnhA1 PRO 67 HG3 0.04 0.15 0.09 -0.04 2.03 2.27 3dnhA1 PRO 67 HD2 0.11 0.04 0.24 -0.04 3.68 4.03 3dnhA1 PRO 67 HD3 0.07 0.20 0.29 -0.04 3.65 4.16 3dnhA1 PHE 68 H 0.07 0.67 0.36 -0.55 8.34 8.89 3dnhA1 PHE 68 HA 0.12 0.11 0.87 -0.75 4.62 4.96 3dnhA1 PHE 68 HB2 0.03 0.10 0.10 -0.04 3.15 3.34 3dnhA1 PHE 68 HB3 0.07 -0.02 -0.21 -0.04 3.06 2.87 3dnhA1 PHE 68 HD2 0.10 0.05 -0.29 -0.04 7.28 7.10 3dnhA1 PHE 68 HE2 0.16 0.05 -0.22 -0.04 7.38 7.33 3dnhA1 PHE 68 HZ 0.22 0.02 -0.13 -0.04 7.32 7.39 3dnhA1 PHE 69 H 0.03 0.67 0.40 -0.55 8.34 8.89 3dnhA1 PHE 69 HA 0.17 0.13 0.76 -0.75 4.62 4.92 3dnhA1 PHE 69 HB2 0.12 0.01 0.14 -0.04 3.15 3.38 3dnhA1 PHE 69 HB3 0.07 0.15 -0.19 -0.04 3.06 3.05 3dnhA1 PHE 69 HD2 0.08 0.03 -0.42 -0.04 7.28 6.93 3dnhA1 PHE 69 HE2 -0.17 -0.01 -0.31 -0.04 7.38 6.85 3dnhA1 PHE 69 HZ -0.18 0.03 -0.25 -0.04 7.32 6.88 3dnhA1 PHE 70 H 0.49 0.24 0.25 -0.55 8.34 8.76 3dnhA1 PHE 70 HA 0.12 0.00 1.09 -0.75 4.62 5.08 3dnhA1 PHE 70 HB2 -0.18 0.00 -0.01 -0.04 3.15 2.92 3dnhA1 PHE 70 HB3 -0.29 0.00 0.07 -0.04 3.06 2.80 3dnhA1 PHE 70 HD2 0.10 0.03 -0.06 -0.04 7.28 7.30 3dnhA1 PHE 70 HE2 0.06 -0.04 -0.07 -0.04 7.38 7.29 3dnhA1 PHE 70 HZ 0.14 0.04 -0.08 -0.04 7.32 7.38 3dnhA1 ALA 71 H -0.19 0.78 0.32 -0.55 8.40 8.76 3dnhA1 ALA 71 HA -0.53 0.09 0.69 -0.75 4.34 3.84 3dnhA1 ALA 71 HB3 0.04 0.02 -0.08 -0.04 1.41 1.35 3dnhA1 ALA 72 H -0.48 0.10 0.10 -0.55 8.40 7.57 3dnhA1 ALA 72 HA 0.04 0.15 0.59 -0.75 4.34 4.36 3dnhA1 ALA 72 HB3 0.03 0.00 0.06 -0.04 1.41 1.46 3dnhA1 GLY 73 H 0.02 0.45 0.20 -0.55 8.43 8.55 3dnhA1 GLY 73 HA2 -0.03 0.07 0.34 -0.51 4.01 3.88 3dnhA1 GLY 73 HA3 -0.01 0.08 0.36 -0.51 4.01 3.93 3dnhA1 LEU 74 H -0.02 0.08 -0.26 -0.55 8.37 7.63 3dnhA1 LEU 74 HA -0.03 0.21 0.56 -0.75 4.35 4.33 3dnhA1 LEU 74 HB2 -0.00 -0.01 0.04 -0.04 1.64 1.62 3dnhA1 LEU 74 HB3 -0.01 0.01 0.13 -0.04 1.64 1.73 3dnhA1 LEU 74 HG 0.01 -0.02 -0.05 -0.04 1.64 1.54 3dnhA1 LEU 74 HD13 0.00 -0.00 -0.02 -0.04 0.93 0.87 3dnhA1 LEU 74 HD23 -0.01 0.00 -0.19 -0.04 0.89 0.65 3dnhA1 THR 75 H -0.13 0.33 -0.67 -0.55 8.28 7.27 3dnhA1 THR 75 HA -0.06 0.21 0.91 -0.75 4.39 4.70 3dnhA1 THR 75 HB -0.04 -0.09 0.10 -0.04 4.32 4.26 3dnhA1 THR 75 HG23 -0.03 0.00 -0.11 -0.04 1.22 1.04 3dnhA1 LEU 76 H -0.04 0.16 0.13 -0.55 8.37 8.07 3dnhA1 LEU 76 HA -0.17 0.12 0.44 -0.75 4.35 3.99 3dnhA1 LEU 76 HB2 -0.19 -0.03 0.15 -0.04 1.64 1.53 3dnhA1 LEU 76 HB3 -0.86 0.06 -0.09 -0.04 1.64 0.71 3dnhA1 LEU 76 HG -0.45 0.02 0.00 -0.04 1.64 1.17 3dnhA1 LEU 76 HD13 -0.14 0.01 -0.01 -0.04 0.93 0.76 3dnhA1 LEU 76 HD23 -0.06 0.01 0.04 -0.04 0.89 0.83 3dnhA1 HIS 77 H 0.28 0.05 -0.16 -0.55 8.41 8.04 3dnhA1 HIS 77 HA -0.01 0.10 0.31 -0.75 4.63 4.27 3dnhA1 HIS 77 HB2 0.01 0.09 -0.15 -0.04 3.26 3.18 3dnhA1 HIS 77 HB3 0.21 0.03 -0.11 -0.04 3.20 3.29 3dnhA1 HIS 77 HD2 -0.05 0.08 -0.17 -0.04 6.97 6.78 3dnhA1 HIS 77 HE1 -0.01 -0.01 0.03 -0.04 7.75 7.72 3dnhA1 ALA 78 H -0.63 -0.04 -0.29 -0.55 8.40 6.89 3dnhA1 ALA 78 HA -0.06 0.04 0.33 -0.75 4.34 3.90 3dnhA1 ALA 78 HB3 -0.13 0.02 0.01 -0.04 1.41 1.28 3dnhA1 ARG 79 H -0.11 0.47 -0.17 -0.55 8.46 8.10 3dnhA1 ARG 79 HA -0.03 -0.01 0.39 -0.75 4.34 3.94 3dnhA1 ARG 79 HB2 -0.07 0.04 0.06 -0.04 1.90 1.89 3dnhA1 ARG 79 HB3 -0.09 0.07 0.10 -0.04 1.80 1.84 3dnhA1 ARG 79 HG2 -0.03 -0.01 -0.00 -0.04 1.67 1.59 3dnhA1 ARG 79 HG3 -0.05 -0.08 -0.04 -0.04 1.67 1.46 3dnhA1 ARG 79 HD2 -0.03 0.03 -0.26 -0.04 3.22 2.92 3dnhA1 ARG 79 HD3 -0.04 -0.07 -0.07 -0.04 3.22 3.00 3dnhA1 ASN 80 H -0.06 0.52 -0.17 -0.55 8.53 8.27 3dnhA1 ASN 80 HA -0.02 -0.06 0.25 -0.75 4.76 4.17 3dnhA1 ASN 80 HB2 0.02 0.06 0.12 -0.04 2.88 3.04 3dnhA1 ASN 80 HB3 0.02 0.07 0.13 -0.04 2.79 2.96 3dnhA1 ASN 80 HD21 -0.27 -0.13 -0.25 -0.04 7.03 6.34 3dnhA1 ASN 80 HD22 0.05 -0.04 -0.28 -0.04 7.74 7.42 3dnhA1 GLU 82 HA 0.05 -0.14 0.30 -0.75 4.29 3.74 3dnhA1 GLU 82 HB2 0.01 0.22 0.12 -0.04 2.09 2.40 3dnhA1 GLU 82 HB3 0.01 -0.11 -0.09 -0.04 1.99 1.76 3dnhA1 GLU 82 HG2 0.03 0.08 0.01 -0.04 2.34 2.42 3dnhA1 GLU 82 HG3 0.01 -0.09 0.00 -0.04 2.34 2.22 3dnhA1 THR 83 H 0.01 0.56 -0.79 -0.55 8.28 7.52 3dnhA1 THR 83 HA 0.01 -0.06 0.48 -0.75 4.39 4.07 3dnhA1 THR 83 HB 0.01 -0.12 0.11 -0.04 4.32 4.28 3dnhA1 THR 83 HG23 -0.00 0.00 0.01 -0.04 1.22 1.19 3dnhA1 ASP 84 H 0.02 0.65 0.12 -0.55 8.40 8.65 3dnhA1 ASP 84 HA 0.02 -0.02 0.70 -0.75 4.63 4.58 3dnhA1 ASP 84 HB2 0.02 0.05 -0.23 -0.04 2.71 2.50 3dnhA1 ASP 84 HB3 0.02 0.06 0.09 -0.04 2.70 2.84 3dnhA1 ALA 85 H 0.03 0.11 0.10 -0.55 8.40 8.09 3dnhA1 ALA 85 HA 0.05 0.23 0.31 -0.75 4.34 4.17 3dnhA1 ALA 85 HB3 0.06 -0.00 0.08 -0.04 1.41 1.50 3dnhA1 ARG 86 H 0.03 0.02 -0.28 -0.55 8.46 7.68 3dnhA1 ARG 86 HA 0.04 0.18 0.64 -0.75 4.34 4.45 3dnhA1 ARG 86 HB2 0.03 -0.02 0.08 -0.04 1.90 1.94 3dnhA1 ARG 86 HB3 0.02 0.05 0.01 -0.04 1.80 1.84 3dnhA1 ARG 86 HG2 0.03 0.03 -0.01 -0.04 1.67 1.68 3dnhA1 ARG 86 HG3 0.03 -0.11 0.02 -0.04 1.67 1.57 3dnhA1 ARG 86 HD2 0.02 0.04 -0.02 -0.04 3.22 3.22 3dnhA1 ARG 86 HD3 0.02 -0.01 -0.02 -0.04 3.22 3.17 3dnhA1 ILE 87 H 0.04 0.63 0.44 -0.55 8.25 8.81 3dnhA1 ILE 87 HA 0.02 0.27 0.91 -0.75 4.18 4.63 3dnhA1 ILE 87 HB 0.00 0.03 0.08 -0.04 1.89 1.96 3dnhA1 ILE 87 HG12 0.09 -0.02 -0.29 -0.04 1.49 1.23 3dnhA1 ILE 87 HG13 0.06 -0.09 -0.41 -0.04 1.21 0.73 3dnhA1 ILE 87 HG23 0.05 0.02 -0.25 -0.04 0.93 0.70 3dnhA1 ILE 87 HD13 0.19 -0.01 -0.28 -0.04 0.88 0.73 3dnhA1 SER 88 H -0.01 0.46 0.31 -0.55 8.46 8.68 3dnhA1 SER 88 HA 0.01 0.23 0.81 -0.75 4.49 4.79 3dnhA1 SER 88 HB2 0.00 0.03 -0.07 -0.04 3.95 3.87 3dnhA1 SER 88 HB3 -0.01 -0.09 -0.01 -0.04 3.93 3.79 3dnhA1 VAL 89 H -0.00 0.66 0.33 -0.55 8.24 8.68 3dnhA1 VAL 89 HA -0.06 0.37 1.01 -0.75 4.13 4.70 3dnhA1 VAL 89 HB -0.06 0.06 0.03 -0.04 2.12 2.11 3dnhA1 VAL 89 HG13 -0.14 -0.02 -0.19 -0.04 0.97 0.57 3dnhA1 VAL 89 HG23 0.01 0.00 -0.04 -0.04 0.95 0.89 3dnhA1 THR 90 H 0.00 0.40 0.27 -0.55 8.28 8.40 3dnhA1 THR 90 HA 0.02 0.40 1.01 -0.75 4.39 5.07 3dnhA1 THR 90 HB 0.08 -0.12 0.11 -0.04 4.32 4.35 3dnhA1 THR 90 HG23 0.03 0.00 -0.27 -0.04 1.22 0.95 3dnhA1 LEU 91 H 0.01 0.72 0.29 -0.55 8.37 8.85 3dnhA1 LEU 91 HA 0.06 0.20 1.00 -0.75 4.35 4.85 3dnhA1 LEU 91 HB2 0.01 -0.03 0.10 -0.04 1.64 1.68 3dnhA1 LEU 91 HB3 -0.00 0.10 -0.06 -0.04 1.64 1.64 3dnhA1 LEU 91 HG 0.04 0.07 -0.09 -0.04 1.64 1.62 3dnhA1 LEU 91 HD13 0.02 -0.04 -0.31 -0.04 0.93 0.55 3dnhA1 LEU 91 HD23 0.02 0.03 -0.03 -0.04 0.89 0.87 3dnhA1 ALA 92 H -0.23 0.38 0.30 -0.55 8.40 8.30 3dnhA1 ALA 92 HA -0.25 0.25 0.60 -0.75 4.34 4.19 3dnhA1 ALA 92 HB3 -1.08 0.01 -0.05 -0.04 1.41 0.25 3dnhA1 PRO 93 HA -0.02 0.10 0.73 -0.51 4.44 4.73 3dnhA1 PRO 93 HB2 -0.00 -0.05 0.23 -0.04 2.28 2.42 3dnhA1 PRO 93 HB3 0.00 0.10 0.15 -0.04 2.02 2.22 3dnhA1 PRO 93 HG2 -0.06 0.02 0.09 -0.04 2.03 2.03 3dnhA1 PRO 93 HG3 -0.02 0.05 0.11 -0.04 2.03 2.13 3dnhA1 PRO 93 HD2 -0.16 0.39 0.23 -0.04 3.68 4.10 3dnhA1 PRO 93 HD3 -0.07 0.09 0.10 -0.04 3.65 3.73 3dnhA1 PHE 94 H -0.03 0.54 0.01 -0.55 8.34 8.31 3dnhA1 PHE 94 HA 0.01 0.13 0.21 -0.75 4.62 4.22 3dnhA1 PHE 94 HB2 0.01 -0.03 0.15 -0.04 3.15 3.23 3dnhA1 PHE 94 HB3 -0.00 -0.02 -0.01 -0.04 3.06 2.99 3dnhA1 PHE 94 HD2 -0.00 0.02 0.07 -0.04 7.28 7.33 3dnhA1 PHE 94 HE2 -0.02 0.06 -0.03 -0.04 7.38 7.35 3dnhA1 PHE 94 HZ -0.02 -0.02 -0.10 -0.04 7.32 7.14 3dnhA1 GLY 95 H 0.14 0.09 -0.13 -0.55 8.43 7.98 3dnhA1 GLY 95 HA2 0.08 0.03 0.47 -0.51 4.01 4.08 3dnhA1 GLY 95 HA3 0.07 0.05 0.33 -0.51 4.01 3.95 3dnhA1 LYS 96 H 0.06 0.48 -0.47 -0.55 8.42 7.93 3dnhA1 LYS 96 HA 0.04 0.05 0.35 -0.75 4.32 4.00 3dnhA1 GLY 97 H 0.06 0.35 -0.38 -0.55 8.43 7.91 3dnhA1 GLY 97 HA2 0.04 -0.04 0.22 -0.51 4.01 3.72 3dnhA1 GLY 97 HA3 0.03 0.17 0.96 -0.51 4.01 4.66 3dnhA1 ASP 98 H 0.03 0.10 0.12 -0.55 8.40 8.10 3dnhA1 ASP 98 HA 0.05 0.04 0.14 -0.75 4.63 4.10 3dnhA1 ASP 98 HB2 0.02 0.05 0.13 -0.04 2.71 2.87 3dnhA1 ASP 98 HB3 0.02 -0.09 0.02 -0.04 2.70 2.62 3dnhA1 ALA 99 H 0.07 0.10 0.15 -0.55 8.40 8.17 3dnhA1 ALA 99 HA 0.08 0.18 0.33 -0.75 4.34 4.18 3dnhA1 ALA 99 HB3 0.12 0.01 0.06 -0.04 1.41 1.56 3dnhA1 LEU 100 H 0.02 0.01 -0.17 -0.55 8.37 7.69 3dnhA1 LEU 100 HA 0.00 0.18 0.46 -0.75 4.35 4.25 3dnhA1 LEU 100 HB2 0.01 -0.05 0.01 -0.04 1.64 1.57 3dnhA1 LEU 100 HB3 -0.00 0.04 0.08 -0.04 1.64 1.72 3dnhA1 LEU 100 HG 0.01 -0.08 -0.01 -0.04 1.64 1.52 3dnhA1 LEU 100 HD13 0.00 -0.00 -0.01 -0.04 0.93 0.88 3dnhA1 LEU 100 HD23 0.01 0.02 -0.08 -0.04 0.89 0.79 3dnhA1 THR 101 H 0.01 0.31 -0.51 -0.55 8.28 7.55 3dnhA1 THR 101 HA -0.01 0.10 0.76 -0.75 4.39 4.49 3dnhA1 THR 101 HB 0.00 -0.01 0.06 -0.04 4.32 4.33 3dnhA1 THR 101 HG23 0.01 -0.06 -0.04 -0.04 1.22 1.08 3dnhA1 LEU 102 H -0.01 0.28 -0.23 -0.55 8.37 7.86 3dnhA1 LEU 102 HA -0.01 0.13 0.52 -0.75 4.35 4.23 3dnhA1 LEU 102 HB2 -0.09 0.01 -0.08 -0.04 1.64 1.44 3dnhA1 LEU 102 HB3 -0.10 0.05 -0.01 -0.04 1.64 1.54 3dnhA1 LEU 102 HG -0.01 0.14 -0.18 -0.04 1.64 1.55 3dnhA1 LEU 102 HD13 -0.10 -0.01 -0.32 -0.04 0.93 0.46 3dnhA1 LEU 102 HD23 -0.01 -0.02 -0.35 -0.04 0.89 0.47 3dnhA1 PRO 103 HA 0.03 0.29 0.90 -0.51 4.44 5.15 3dnhA1 PRO 103 HB2 0.05 -0.03 -0.06 -0.04 2.28 2.20 3dnhA1 PRO 103 HB3 0.12 -0.04 0.08 -0.04 2.02 2.13 3dnhA1 PRO 103 HG2 -0.01 -0.02 0.12 -0.04 2.03 2.09 3dnhA1 PRO 103 HG3 0.04 0.01 0.08 -0.04 2.03 2.11 3dnhA1 PRO 103 HD2 -0.01 0.05 0.25 -0.04 3.68 3.93 3dnhA1 PRO 103 HD3 0.02 0.18 0.18 -0.04 3.65 3.99 3dnhA1 ARG 104 H 0.01 0.54 0.33 -0.55 8.46 8.79 3dnhA1 ARG 104 HA -0.08 0.29 1.00 -0.75 4.34 4.79 3dnhA1 ARG 104 HB2 -0.01 -0.06 0.03 -0.04 1.90 1.82 3dnhA1 ARG 104 HB3 -0.01 -0.06 -0.11 -0.04 1.80 1.57 3dnhA1 ARG 104 HG2 -0.02 -0.12 -0.14 -0.04 1.67 1.35 3dnhA1 ARG 104 HG3 -0.13 0.11 -0.21 -0.04 1.67 1.39 3dnhA1 ARG 104 HD2 -0.03 0.18 -0.05 -0.04 3.22 3.28 3dnhA1 ARG 104 HD3 -0.03 0.41 -0.26 -0.04 3.22 3.29 3dnhA1 LEU 105 H -0.03 0.76 0.28 -0.55 8.37 8.84 3dnhA1 LEU 105 HA 0.02 0.21 1.08 -0.75 4.35 4.91 3dnhA1 LEU 105 HB2 0.02 -0.05 0.01 -0.04 1.64 1.58 3dnhA1 LEU 105 HB3 0.01 0.04 0.13 -0.04 1.64 1.78 3dnhA1 LEU 105 HG 0.03 -0.03 -0.33 -0.04 1.64 1.26 3dnhA1 LEU 105 HD13 0.03 0.01 -0.11 -0.04 0.93 0.83 3dnhA1 LEU 105 HD23 0.04 0.04 -0.09 -0.04 0.89 0.84 3dnhA1 THR 106 H 0.02 0.77 0.39 -0.55 8.28 8.91 3dnhA1 THR 106 HA 0.02 0.35 1.20 -0.75 4.39 5.21 3dnhA1 THR 106 HB 0.02 -0.06 0.14 -0.04 4.32 4.37 3dnhA1 THR 106 HG23 0.01 -0.00 -0.19 -0.04 1.22 1.00 3dnhA1 LEU 107 H 0.02 0.67 0.32 -0.55 8.37 8.83 3dnhA1 LEU 107 HA 0.03 0.24 1.06 -0.75 4.35 4.92 3dnhA1 LEU 107 HB2 0.04 -0.04 0.09 -0.04 1.64 1.69 3dnhA1 LEU 107 HB3 0.04 -0.02 0.01 -0.04 1.64 1.63 3dnhA1 LEU 107 HG 0.03 -0.01 -0.31 -0.04 1.64 1.30 3dnhA1 LEU 107 HD13 0.04 0.01 -0.07 -0.04 0.93 0.87 3dnhA1 LEU 107 HD23 0.04 0.02 -0.13 -0.04 0.89 0.77 3dnhA1 VAL 108 H 0.03 0.72 0.33 -0.55 8.24 8.76 3dnhA1 VAL 108 HA 0.02 0.24 1.05 -0.75 4.13 4.69 3dnhA1 VAL 108 HB 0.02 -0.11 0.03 -0.04 2.12 2.02 3dnhA1 VAL 108 HG13 0.02 0.05 -0.11 -0.04 0.97 0.89 3dnhA1 VAL 108 HG23 0.01 -0.00 -0.21 -0.04 0.95 0.71 3dnhA1 GLY 109 H 0.04 0.69 0.29 -0.55 8.43 8.90 3dnhA1 GLY 109 HA2 0.04 -0.02 0.39 -0.51 4.01 3.91 3dnhA1 GLY 109 HA3 0.05 0.27 0.65 -0.51 4.01 4.48 3dnhA1 ARG 110 H 0.06 0.47 0.30 -0.55 8.46 8.75 3dnhA1 ARG 110 HA 0.06 0.37 1.03 -0.75 4.34 5.05 3dnhA1 ARG 110 HB2 0.05 -0.05 0.06 -0.04 1.90 1.92 3dnhA1 ARG 110 HB3 0.06 0.05 -0.08 -0.04 1.80 1.78 3dnhA1 ARG 110 HG2 0.04 -0.00 -0.23 -0.04 1.67 1.44 3dnhA1 ARG 110 HG3 0.04 -0.05 -0.34 -0.04 1.67 1.28 3dnhA1 ARG 110 HD2 0.03 -0.02 -0.06 -0.04 3.22 3.14 3dnhA1 ARG 110 HD3 0.03 -0.00 -0.07 -0.04 3.22 3.15 3dnhA1 ALA 111 H 0.08 0.70 0.23 -0.55 8.40 8.87 3dnhA1 ALA 111 HA 0.14 0.13 0.68 -0.75 4.34 4.54 3dnhA1 ALA 111 HB3 0.09 0.00 -0.01 -0.04 1.41 1.45 3dnhA1 ASP 112 H 0.10 0.70 0.20 -0.55 8.40 8.84 3dnhA1 ASP 112 HA 0.07 0.09 0.70 -0.75 4.63 4.74 3dnhA1 ASP 112 HB2 0.05 0.06 0.09 -0.04 2.71 2.86 3dnhA1 ASP 112 HB3 0.03 0.02 -0.10 -0.04 2.70 2.60 3dnhA1 ARG 113 H 0.03 0.16 0.12 -0.55 8.46 8.22 3dnhA1 ARG 113 HA -0.20 0.17 0.63 -0.75 4.34 4.20 3dnhA1 ARG 113 HB2 -0.05 0.04 0.12 -0.04 1.90 1.98 3dnhA1 ARG 113 HB3 -0.06 -0.08 0.07 -0.04 1.80 1.69 3dnhA1 ARG 113 HG2 -0.14 -0.06 -0.01 -0.04 1.67 1.41 3dnhA1 ARG 113 HG3 -0.25 0.17 0.07 -0.04 1.67 1.63 3dnhA1 ARG 113 HD2 -0.97 0.03 -0.07 -0.04 3.22 2.17 3dnhA1 ARG 113 HD3 -0.21 0.04 -0.02 -0.04 3.22 2.99 3dnhA1 ILE 114 H -0.16 0.51 0.27 -0.55 8.25 8.33 3dnhA1 ILE 114 HA -0.07 -0.00 0.59 -0.75 4.18 3.95 3dnhA1 ILE 114 HB -0.12 0.01 -0.05 -0.04 1.89 1.69 3dnhA1 ILE 114 HG12 -0.07 -0.01 -0.10 -0.04 1.49 1.27 3dnhA1 ILE 114 HG13 -0.06 -0.01 -0.21 -0.04 1.21 0.89 3dnhA1 ILE 114 HG23 -0.11 0.01 -0.24 -0.04 0.93 0.55 3dnhA1 ILE 114 HD13 -0.14 -0.00 -0.22 -0.04 0.88 0.48 3dnhA1 GLY 115 H -0.05 0.08 0.13 -0.55 8.43 8.04 3dnhA1 GLY 115 HA2 -0.05 0.15 0.41 -0.51 4.01 4.01 3dnhA1 GLY 115 HA3 -0.04 -0.02 0.32 -0.51 4.01 3.75 3dnhA1 PRO 116 HA -0.04 0.11 0.37 -0.51 4.44 4.37 3dnhA1 PRO 116 HB2 -0.03 -0.01 0.07 -0.04 2.28 2.27 3dnhA1 PRO 116 HB3 -0.03 0.06 0.10 -0.04 2.02 2.11 3dnhA1 PRO 116 HG2 -0.03 0.03 0.11 -0.04 2.03 2.10 3dnhA1 PRO 116 HG3 -0.03 0.09 0.11 -0.04 2.03 2.16 3dnhA1 PRO 116 HD2 -0.03 0.07 0.23 -0.04 3.68 3.91 3dnhA1 PRO 116 HD3 -0.04 0.24 0.21 -0.04 3.65 4.01 3dnhA1 ASP 117 H -0.03 0.10 -0.20 -0.55 8.40 7.72 3dnhA1 ASP 117 HA -0.03 0.09 0.33 -0.75 4.63 4.26 3dnhA1 ASP 117 HB2 -0.03 -0.01 0.01 -0.04 2.71 2.65 3dnhA1 ASP 117 HB3 -0.03 0.03 0.04 -0.04 2.70 2.70 3dnhA1 GLU 118 H -0.05 0.38 -0.32 -0.55 8.60 8.06 3dnhA1 GLU 118 HA -0.06 0.09 0.62 -0.75 4.29 4.18 3dnhA1 GLU 118 HB2 -0.08 0.13 -0.06 -0.04 2.09 2.04 3dnhA1 GLU 118 HB3 -0.09 -0.04 0.07 -0.04 1.99 1.88 3dnhA1 GLU 118 HG2 -0.05 0.01 -0.09 -0.04 2.34 2.18 3dnhA1 GLU 118 HG3 -0.05 -0.08 -0.06 -0.04 2.34 2.11 3dnhA1 VAL 119 H -0.05 0.43 -0.24 -0.55 8.24 7.83 3dnhA1 VAL 119 HA -0.08 0.04 0.42 -0.75 4.13 3.75 3dnhA1 VAL 119 HB -0.05 -0.05 0.00 -0.04 2.12 1.99 3dnhA1 VAL 119 HG13 -0.07 0.02 -0.11 -0.04 0.97 0.78 3dnhA1 VAL 119 HG23 -0.04 0.03 -0.07 -0.04 0.95 0.83 3dnhA1 PRO 120 HA -0.03 0.06 0.43 -0.51 4.44 4.40 3dnhA1 PRO 120 HB2 -0.03 0.02 0.02 -0.04 2.28 2.25 3dnhA1 PRO 120 HB3 -0.02 0.03 0.04 -0.04 2.02 2.03 3dnhA1 PRO 120 HG2 -0.03 0.07 0.04 -0.04 2.03 2.07 3dnhA1 PRO 120 HG3 -0.03 0.03 0.04 -0.04 2.03 2.03 3dnhA1 PRO 120 HD2 -0.04 0.21 -0.17 -0.04 3.68 3.65 3dnhA1 PRO 120 HD3 -0.04 0.16 0.09 -0.04 3.65 3.82 3dnhA1 LEU 121 H -0.05 0.20 -0.29 -0.55 8.37 7.69 3dnhA1 LEU 121 HA -0.02 0.05 0.48 -0.75 4.35 4.09 3dnhA1 LEU 121 HB2 -0.04 -0.01 0.09 -0.04 1.64 1.64 3dnhA1 LEU 121 HB3 -0.08 0.11 0.10 -0.04 1.64 1.74 3dnhA1 LEU 121 HG -0.06 0.01 -0.14 -0.04 1.64 1.41 3dnhA1 LEU 121 HD13 -0.02 -0.01 0.04 -0.04 0.93 0.90 3dnhA1 LEU 121 HD23 -0.05 -0.00 0.00 -0.04 0.89 0.80 3dnhA1 ALA 122 H -0.10 0.50 -0.12 -0.55 8.40 8.14 3dnhA1 ALA 122 HA -0.29 0.02 0.28 -0.75 4.34 3.60 3dnhA1 ALA 122 HB3 -0.28 0.01 0.01 -0.04 1.41 1.11 3dnhA1 ILE 123 H -0.01 0.67 -0.18 -0.55 8.25 8.17 3dnhA1 ILE 123 HA 0.07 -0.01 0.38 -0.75 4.18 3.86 3dnhA1 ILE 123 HB -0.01 0.17 0.11 -0.04 1.89 2.13 3dnhA1 ILE 123 HG12 -0.03 0.18 -0.09 -0.04 1.49 1.51 3dnhA1 ILE 123 HG13 -0.04 -0.03 -0.11 -0.04 1.21 0.99 3dnhA1 ILE 123 HG23 -0.01 -0.02 -0.22 -0.04 0.93 0.63 3dnhA1 ILE 123 HD13 -0.08 -0.02 -0.09 -0.04 0.88 0.65 3dnhA1 ALA 124 H 0.03 0.48 -0.14 -0.55 8.40 8.22 3dnhA1 ALA 124 HA 0.04 0.01 0.39 -0.75 4.34 4.04 3dnhA1 ALA 124 HB3 0.02 0.02 0.11 -0.04 1.41 1.51 3dnhA1 ARG 125 H 0.09 0.52 -0.14 -0.55 8.46 8.38 3dnhA1 ARG 125 HA 0.11 0.05 0.38 -0.75 4.34 4.12 3dnhA1 ARG 125 HB2 0.21 0.05 0.11 -0.04 1.90 2.24 3dnhA1 ARG 125 HB3 0.35 0.00 -0.04 -0.04 1.80 2.07 3dnhA1 ARG 125 HG2 0.09 0.04 0.05 -0.04 1.67 1.80 3dnhA1 ARG 125 HG3 0.05 0.00 0.06 -0.04 1.67 1.74 3dnhA1 ARG 125 HD2 -0.10 -0.04 -0.15 -0.04 3.22 2.89 3dnhA1 ARG 125 HD3 0.07 0.04 -0.06 -0.04 3.22 3.22 3dnhA1 TYR 126 H 0.43 0.52 -0.23 -0.55 8.29 8.47 3dnhA1 TYR 126 HA 0.20 0.06 0.44 -0.75 4.56 4.51 3dnhA1 TYR 126 HB2 0.44 0.12 0.07 -0.04 3.06 3.65 3dnhA1 TYR 126 HB3 0.17 0.03 0.09 -0.04 2.98 3.23 3dnhA1 TYR 126 HD2 -0.01 0.02 -0.18 -0.04 7.15 6.94 3dnhA1 TYR 126 HE2 0.09 0.02 -0.04 -0.04 6.85 6.88 3dnhA1 ILE 127 H 0.23 0.65 -0.05 -0.55 8.25 8.53 3dnhA1 ILE 127 HA 0.09 0.05 0.32 -0.75 4.18 3.89 3dnhA1 ILE 127 HB 0.06 0.17 0.11 -0.04 1.89 2.18 3dnhA1 ILE 127 HG12 0.06 0.17 -0.03 -0.04 1.49 1.65 3dnhA1 ILE 127 HG13 0.00 -0.05 -0.08 -0.04 1.21 1.04 3dnhA1 ILE 127 HG23 -0.00 -0.02 -0.21 -0.04 0.93 0.65 3dnhA1 ILE 127 HD13 0.00 -0.01 -0.21 -0.04 0.88 0.62 3dnhA1 ALA 128 H 0.04 0.47 -0.39 -0.55 8.40 7.97 3dnhA1 ALA 128 HA -0.04 -0.04 0.32 -0.75 4.34 3.83 3dnhA1 ALA 128 HB3 -0.00 0.06 0.07 -0.04 1.41 1.51 3dnhA1 ARG 129 H -0.22 0.35 -0.40 -0.55 8.46 7.63 3dnhA1 ARG 129 HA -0.35 0.13 0.73 -0.75 4.34 4.10 3dnhA1 ARG 129 HB2 -0.83 0.07 0.12 -0.04 1.90 1.23 3dnhA1 ARG 129 HB3 -1.40 -0.04 0.01 -0.04 1.80 0.33 3dnhA1 ARG 129 HG2 -0.25 -0.02 -0.01 -0.04 1.67 1.35 3dnhA1 ARG 129 HG3 -0.19 -0.03 -0.07 -0.04 1.67 1.34 3dnhA1 ARG 129 HD2 -0.13 -0.08 0.09 -0.04 3.22 3.06 3dnhA1 ARG 129 HD3 -0.26 0.08 0.06 -0.04 3.22 3.06 3dnhA1 TYR 130 H -0.23 0.31 -0.19 -0.55 8.29 7.63 3dnhA1 TYR 130 HA -0.07 0.17 0.80 -0.75 4.56 4.70 3dnhA1 TYR 130 HB2 -0.28 0.00 0.10 -0.04 3.06 2.84 3dnhA1 TYR 130 HB3 -0.01 -0.15 0.07 -0.04 2.98 2.85 3dnhA1 TYR 130 HD2 -0.72 -0.00 -0.03 -0.04 7.15 6.36 3dnhA1 TYR 130 HE2 -0.25 0.03 -0.18 -0.04 6.85 6.41 3dnhA1 PRO 131 HA -0.01 0.15 0.40 -0.51 4.44 4.47 3dnhA1 PRO 131 HB2 -0.02 -0.04 0.01 -0.04 2.28 2.19 3dnhA1 PRO 131 HB3 -0.03 0.10 0.07 -0.04 2.02 2.12 3dnhA1 PRO 131 HG2 -0.01 -0.06 0.06 -0.04 2.03 1.98 3dnhA1 PRO 131 HG3 -0.05 0.06 0.03 -0.04 2.03 2.02 3dnhA1 PRO 131 HD2 -0.01 0.13 0.18 -0.04 3.68 3.94 3dnhA1 PRO 131 HD3 -0.09 0.31 -0.24 -0.04 3.65 3.59 3dnhA1 LYS 132 H 0.07 0.18 -0.28 -0.55 8.42 7.83 3dnhA1 LYS 132 HA 0.01 0.12 0.53 -0.75 4.32 4.23 3dnhA1 LYS 132 HB2 0.17 0.05 0.05 -0.04 1.87 2.10 3dnhA1 LYS 132 HB3 0.22 -0.03 0.02 -0.04 1.79 1.95 3dnhA1 LYS 132 HG2 0.06 -0.00 0.05 -0.04 1.46 1.53 3dnhA1 LYS 132 HG3 0.06 0.02 0.01 -0.04 1.46 1.50 3dnhA1 LYS 132 HD2 0.11 -0.02 0.01 -0.04 1.69 1.75 3dnhA1 LYS 132 HD3 0.06 0.00 0.01 -0.04 1.68 1.71 3dnhA1 LYS 132 HE2 0.09 0.00 0.00 -0.04 2.99 3.04 3dnhA1 LYS 132 HE3 0.05 0.01 0.01 -0.04 2.99 3.02 3dnhA1 ALA 133 H -0.04 0.61 -0.30 -0.55 8.40 8.12 3dnhA1 ALA 133 HA -1.91 -0.06 0.38 -0.75 4.34 1.99 3dnhA1 ALA 133 HB3 -0.02 0.05 0.03 -0.04 1.41 1.42 3dnhA1 LYS 134 H -0.13 0.41 -0.55 -0.55 8.42 7.60 3dnhA1 LYS 134 HA -0.10 0.02 0.28 -0.75 4.32 3.77 3dnhA1 LYS 134 HB2 -0.05 0.05 0.07 -0.04 1.87 1.90 3dnhA1 LYS 134 HB3 -0.05 -0.05 0.04 -0.04 1.79 1.70 3dnhA1 LYS 134 HG2 -0.03 -0.06 0.04 -0.04 1.46 1.36 3dnhA1 LYS 134 HG3 -0.04 0.12 0.14 -0.04 1.46 1.64 3dnhA1 LYS 134 HD2 -0.02 -0.04 0.04 -0.04 1.69 1.62 3dnhA1 LYS 134 HD3 -0.02 -0.06 0.02 -0.04 1.68 1.57 3dnhA1 LYS 134 HE2 -0.02 0.09 0.17 -0.04 2.99 3.18 3dnhA1 LYS 134 HE3 -0.02 -0.07 0.02 -0.04 2.99 2.88 3dnhA1 LEU 135 H -0.19 0.38 -0.60 -0.55 8.37 7.41 3dnhA1 LEU 135 HA -0.04 0.15 0.68 -0.75 4.35 4.38 3dnhA1 LEU 135 HB2 -0.01 -0.01 0.05 -0.04 1.64 1.63 3dnhA1 LEU 135 HB3 0.04 0.01 0.13 -0.04 1.64 1.79 3dnhA1 LEU 135 HG 0.04 -0.02 -0.01 -0.04 1.64 1.61 3dnhA1 LEU 135 HD13 0.07 -0.01 -0.17 -0.04 0.93 0.78 3dnhA1 LEU 135 HD23 0.01 0.00 0.00 -0.04 0.89 0.86 3dnhA1 TYR 136 H -0.27 0.21 0.10 -0.55 8.29 7.78 3dnhA1 TYR 136 HA 0.01 0.12 0.38 -0.75 4.56 4.32 3dnhA1 TYR 136 HB2 0.09 -0.00 0.10 -0.04 3.06 3.20 3dnhA1 TYR 136 HB3 0.05 -0.00 0.06 -0.04 2.98 3.05 3dnhA1 TYR 136 HD2 -0.10 0.02 -0.19 -0.04 7.15 6.84 3dnhA1 TYR 136 HE2 0.04 -0.02 -0.15 -0.04 6.85 6.68 3dnhA1 LEU 137 H -0.42 0.56 -0.13 -0.55 8.37 7.83 3dnhA1 LEU 137 HA -0.35 0.07 0.72 -0.75 4.35 4.04 3dnhA1 LEU 137 HB2 -0.24 0.12 -0.06 -0.04 1.64 1.42 3dnhA1 LEU 137 HB3 -0.25 -0.04 -0.01 -0.04 1.64 1.30 3dnhA1 LEU 137 HG -0.56 -0.01 0.02 -0.04 1.64 1.05 3dnhA1 LEU 137 HD13 -0.16 -0.01 -0.11 -0.04 0.93 0.61 3dnhA1 LEU 137 HD23 -1.04 -0.01 -0.07 -0.04 0.89 -0.27 3dnhA1 SER 138 H -0.10 0.26 -0.39 -0.55 8.46 7.68 3dnhA1 SER 138 HA -0.04 0.03 0.47 -0.75 4.49 4.21 3dnhA1 SER 138 HB2 -0.03 0.22 0.19 -0.04 3.95 4.29 3dnhA1 SER 138 HB3 -0.02 -0.10 0.17 -0.04 3.93 3.94 3dnhA1 LEU 139 H 0.02 0.08 -0.99 -0.55 8.37 6.94 3dnhA1 LEU 139 HA 0.04 0.12 0.75 -0.75 4.35 4.50 3dnhA1 LEU 139 HB2 0.12 0.21 0.07 -0.04 1.64 2.00 3dnhA1 LEU 139 HB3 0.09 -0.02 0.04 -0.04 1.64 1.70 3dnhA1 LEU 139 HG 0.07 0.08 -0.13 -0.04 1.64 1.62 3dnhA1 LEU 139 HD13 0.13 -0.04 0.00 -0.04 0.93 0.98 3dnhA1 LEU 139 HD23 0.05 -0.01 0.00 -0.04 0.89 0.89 3dnhA1 PRO 140 HA 0.03 0.01 0.43 -0.51 4.44 4.40 3dnhA1 PRO 140 HB2 0.03 -0.01 0.02 -0.04 2.28 2.29 3dnhA1 PRO 140 HB3 0.02 0.00 0.10 -0.04 2.02 2.10 3dnhA1 PRO 140 HG2 0.02 0.02 0.08 -0.04 2.03 2.11 3dnhA1 PRO 140 HG3 0.02 0.05 0.10 -0.04 2.03 2.16 3dnhA1 PRO 140 HD2 0.04 0.06 0.19 -0.04 3.68 3.94 3dnhA1 PRO 140 HD3 0.03 0.21 0.22 -0.04 3.65 4.06 3dnhA1 ASP 141 H 0.03 0.11 0.17 -0.55 8.40 8.16 3dnhA1 ASP 141 HA 0.03 0.08 0.34 -0.75 4.63 4.32 3dnhA1 ASP 141 HB2 0.02 -0.01 -0.04 -0.04 2.71 2.64 3dnhA1 ASP 141 HB3 0.03 -0.09 0.04 -0.04 2.70 2.64 3dnhA1 THR 142 H 0.09 0.18 -0.13 -0.55 8.28 7.86 3dnhA1 THR 142 HA 0.44 -0.02 0.51 -0.75 4.39 4.56 3dnhA1 THR 142 HB 0.25 -0.08 0.07 -0.04 4.32 4.51 3dnhA1 THR 142 HG23 0.07 0.12 0.14 -0.04 1.22 1.52 3dnhA1 ARG 143 H 0.16 0.46 0.35 -0.55 8.46 8.87 3dnhA1 ARG 143 HA -0.08 0.14 0.90 -0.75 4.34 4.54 3dnhA1 ARG 143 HB2 0.01 0.11 0.11 -0.04 1.90 2.09 3dnhA1 ARG 143 HB3 -0.41 -0.01 -0.03 -0.04 1.80 1.32 3dnhA1 ARG 143 HG2 -0.07 0.01 -0.06 -0.04 1.67 1.51 3dnhA1 ARG 143 HG3 -0.01 0.09 -0.11 -0.04 1.67 1.61 3dnhA1 ARG 143 HD2 0.06 0.01 -0.05 -0.04 3.22 3.20 3dnhA1 ARG 143 HD3 -0.06 0.01 -0.02 -0.04 3.22 3.10 3dnhA1 LEU 144 H -0.30 0.25 0.17 -0.55 8.37 7.94 3dnhA1 LEU 144 HA 0.00 0.20 0.95 -0.75 4.35 4.76 3dnhA1 LEU 144 HB2 -0.05 -0.02 -0.08 -0.04 1.64 1.45 3dnhA1 LEU 144 HB3 -0.12 0.00 0.07 -0.04 1.64 1.55 3dnhA1 LEU 144 HG -0.05 -0.03 -0.13 -0.04 1.64 1.39 3dnhA1 LEU 144 HD13 0.21 0.03 -0.11 -0.04 0.93 1.02 3dnhA1 LEU 144 HD23 -0.03 -0.02 -0.14 -0.04 0.89 0.67 3dnhA1 TYR 145 H -0.06 0.77 0.39 -0.55 8.29 8.84 3dnhA1 TYR 145 HA -0.16 0.16 1.00 -0.75 4.56 4.81 3dnhA1 TYR 145 HB2 -1.41 -0.05 -0.14 -0.04 3.06 1.42 3dnhA1 TYR 145 HB3 -0.36 0.04 -0.25 -0.04 2.98 2.37 3dnhA1 TYR 145 HD2 -0.21 0.04 -0.35 -0.04 7.15 6.59 3dnhA1 TYR 145 HE2 -0.04 0.04 -0.18 -0.04 6.85 6.63 3dnhA1 ARG 146 H 0.02 0.67 0.28 -0.55 8.46 8.88 3dnhA1 ARG 146 HA 0.12 0.18 0.99 -0.75 4.34 4.88 3dnhA1 ARG 146 HB2 0.13 0.17 0.05 -0.04 1.90 2.21 3dnhA1 ARG 146 HB3 0.10 -0.08 -0.01 -0.04 1.80 1.77 3dnhA1 ARG 146 HG2 0.01 -0.03 -0.04 -0.04 1.67 1.56 3dnhA1 ARG 146 HG3 0.05 -0.01 -0.13 -0.04 1.67 1.54 3dnhA1 ARG 146 HD2 0.02 -0.05 -0.09 -0.04 3.22 3.06 3dnhA1 ARG 146 HD3 0.05 0.05 -0.10 -0.04 3.22 3.18 3dnhA1 LEU 147 H 0.20 0.64 0.17 -0.55 8.37 8.84 3dnhA1 LEU 147 HA 0.18 0.16 0.60 -0.75 4.35 4.53 3dnhA1 LEU 147 HB2 0.27 -0.01 -0.09 -0.04 1.64 1.77 3dnhA1 LEU 147 HB3 0.16 0.05 0.09 -0.04 1.64 1.91 3dnhA1 LEU 147 HG 0.10 -0.10 -0.58 -0.04 1.64 1.02 3dnhA1 LEU 147 HD13 0.11 0.02 -0.35 -0.04 0.93 0.66 3dnhA1 LEU 147 HD23 0.08 -0.01 -0.18 -0.04 0.89 0.75 3dnhA1 ARG 148 H 0.09 0.87 0.33 -0.55 8.46 9.21 3dnhA1 ARG 148 HA 0.06 0.11 0.81 -0.75 4.34 4.58 3dnhA1 ARG 148 HB2 0.06 0.03 0.10 -0.04 1.90 2.05 3dnhA1 ARG 148 HB3 0.06 -0.18 0.26 -0.04 1.80 1.90 3dnhA1 ARG 148 HG2 0.04 0.08 -0.13 -0.04 1.67 1.62 3dnhA1 ARG 148 HG3 0.04 -0.01 0.02 -0.04 1.67 1.69 3dnhA1 ARG 148 HD2 0.03 -0.00 -0.05 -0.04 3.22 3.16 3dnhA1 ARG 148 HD3 0.03 -0.01 -0.03 -0.04 3.22 3.17 3dnhA1 THR 149 H 0.06 0.19 -0.03 -0.55 8.28 7.95 3dnhA1 THR 149 HA 0.05 0.07 0.22 -0.75 4.39 3.98 3dnhA1 THR 149 HB 0.05 -0.02 0.07 -0.04 4.32 4.38 3dnhA1 THR 149 HG23 0.04 -0.00 -0.16 -0.04 1.22 1.06 3dnhA1 GLU 150 H 0.04 0.79 0.59 -0.55 8.60 9.48 3dnhA1 GLU 150 HA 0.03 0.15 1.02 -0.75 4.29 4.74 3dnhA1 GLU 150 HB2 0.03 0.06 0.09 -0.04 2.09 2.23 3dnhA1 GLU 150 HB3 0.03 -0.04 0.14 -0.04 1.99 2.07 3dnhA1 GLU 150 HG2 0.03 0.01 -0.09 -0.04 2.34 2.25 3dnhA1 GLU 150 HG3 0.04 0.07 -0.10 -0.04 2.34 2.31 3dnhA1 GLY 151 H 0.03 0.39 0.39 -0.55 8.43 8.69 3dnhA1 GLY 151 HA2 0.02 0.12 0.71 -0.51 4.01 4.35 3dnhA1 GLY 151 HA3 0.02 -0.02 0.33 -0.51 4.01 3.84 3dnhA1 VAL 152 H 0.02 0.32 0.21 -0.55 8.24 8.25 3dnhA1 VAL 152 HA 0.03 0.30 1.04 -0.75 4.13 4.75 3dnhA1 VAL 152 HB 0.03 0.11 -0.15 -0.04 2.12 2.07 3dnhA1 VAL 152 HG13 0.03 -0.01 -0.29 -0.04 0.97 0.65 3dnhA1 VAL 152 HG23 0.03 -0.01 -0.42 -0.04 0.95 0.51 3dnhA1 GLN 153 H 0.03 0.78 0.36 -0.55 8.47 9.09 3dnhA1 GLN 153 HA 0.03 0.15 0.66 -0.75 4.36 4.45 3dnhA1 GLN 153 HB2 0.02 -0.02 -0.05 -0.04 2.15 2.06 3dnhA1 GLN 153 HB3 0.02 -0.06 0.11 -0.04 2.02 2.05 3dnhA1 GLN 153 HG2 0.01 -0.05 -0.03 -0.04 2.40 2.29 3dnhA1 GLN 153 HG3 0.02 0.07 -0.07 -0.04 2.39 2.37 3dnhA1 GLN 153 HE21 0.02 0.04 0.13 -0.04 6.97 7.11 3dnhA1 GLN 153 HE22 0.02 0.01 0.07 -0.04 7.69 7.74 3dnhA1 ILE 154 H 0.06 0.24 0.14 -0.55 8.25 8.14 3dnhA1 ILE 154 HA 0.05 0.32 1.12 -0.75 4.18 4.91 3dnhA1 ILE 154 HB 0.05 -0.01 -0.07 -0.04 1.89 1.81 3dnhA1 ILE 154 HG12 0.08 -0.03 -0.21 -0.04 1.49 1.29 3dnhA1 ILE 154 HG13 0.22 -0.01 -0.40 -0.04 1.21 0.99 3dnhA1 ILE 154 HG23 0.13 -0.00 -0.11 -0.04 0.93 0.90 3dnhA1 ILE 154 HD13 0.06 0.07 -0.22 -0.04 0.88 0.74 3dnhA1 ASN 155 H 0.08 0.26 0.19 -0.55 8.53 8.52 3dnhA1 ASN 155 HA 0.01 0.12 1.05 -0.75 4.76 5.18 3dnhA1 ASN 155 HB2 0.02 0.07 -0.17 -0.04 2.88 2.76 3dnhA1 ASN 155 HB3 0.00 0.02 -0.03 -0.04 2.79 2.75 3dnhA1 ASN 155 HD21 -0.00 -0.03 -0.07 -0.04 7.03 6.89 3dnhA1 ASN 155 HD22 0.01 -0.01 -0.26 -0.04 7.74 7.43 3dnhA1 GLY 156 H -0.09 0.15 0.09 -0.55 8.43 8.04 3dnhA1 GLY 156 HA2 -0.09 0.03 0.15 -0.51 4.01 3.60 3dnhA1 GLY 156 HA3 -0.03 0.33 0.13 -0.51 4.01 3.93 3dnhA1 SER 163 HA 0.05 -0.00 0.32 -0.75 4.49 4.10 3dnhA1 ASN 164 H 0.03 0.06 0.05 -0.55 8.53 8.12 3dnhA1 ASN 164 HA 0.02 0.30 0.85 -0.75 4.76 5.19 3dnhA1 ASN 164 HB2 0.02 -0.04 0.00 -0.04 2.88 2.82 3dnhA1 ASN 164 HB3 0.02 -0.05 0.23 -0.04 2.79 2.95 3dnhA1 ASN 164 HD21 0.01 0.00 0.03 -0.04 7.03 7.04 3dnhA1 ASN 164 HD22 0.01 -0.05 0.03 -0.04 7.74 7.69 3dnhA1 ILE 165 H 0.03 0.26 -0.11 -0.55 8.25 7.88 3dnhA1 ILE 165 HA 0.01 0.06 0.64 -0.75 4.18 4.13 3dnhA1 ILE 165 HB 0.02 0.06 -0.11 -0.04 1.89 1.82 3dnhA1 ILE 165 HG12 -0.00 -0.06 -0.16 -0.04 1.49 1.22 3dnhA1 ILE 165 HG13 0.03 -0.06 -0.14 -0.04 1.21 1.00 3dnhA1 ILE 165 HG23 0.02 0.03 -0.21 -0.04 0.93 0.72 3dnhA1 ILE 165 HD13 0.01 -0.01 -0.27 -0.04 0.88 0.57 3dnhA1 THR 166 H 0.02 0.08 0.17 -0.55 8.28 8.00 3dnhA1 THR 166 HA 0.02 0.28 0.78 -0.75 4.39 4.72 3dnhA1 THR 166 HB 0.02 0.11 0.03 -0.04 4.32 4.43 3dnhA1 THR 166 HG23 0.02 -0.15 0.02 -0.04 1.22 1.07 3dnhA1 PRO 167 HA 0.04 0.10 0.37 -0.51 4.44 4.44 3dnhA1 PRO 167 HB2 0.03 -0.02 0.01 -0.04 2.28 2.27 3dnhA1 PRO 167 HB3 0.04 0.14 -0.07 -0.04 2.02 2.08 3dnhA1 PRO 167 HG2 0.03 0.19 -0.18 -0.04 2.03 2.03 3dnhA1 PRO 167 HG3 0.03 -0.04 -0.42 -0.04 2.03 1.56 3dnhA1 PRO 167 HD2 0.02 0.10 0.17 -0.04 3.68 3.93 3dnhA1 PRO 167 HD3 0.03 0.17 0.11 -0.04 3.65 3.91 3dnhA1 ALA 168 H 0.03 0.12 -0.20 -0.55 8.40 7.80 3dnhA1 ALA 168 HA 0.04 0.09 0.39 -0.75 4.34 4.10 3dnhA1 ALA 168 HB3 0.03 0.01 0.02 -0.04 1.41 1.42 3dnhA1 ASP 169 H 0.03 0.13 -0.34 -0.55 8.40 7.67 3dnhA1 ASP 169 HA 0.03 0.04 0.38 -0.75 4.63 4.33 3dnhA1 ASP 169 HB2 0.02 0.24 0.12 -0.04 2.71 3.05 3dnhA1 ASP 169 HB3 0.01 -0.02 -0.03 -0.04 2.70 2.63 3dnhA1 LEU 170 H 0.05 0.28 -0.39 -0.55 8.37 7.76 3dnhA1 LEU 170 HA 0.09 0.09 0.57 -0.75 4.35 4.35 3dnhA1 LEU 170 HB2 0.06 0.10 -0.00 -0.04 1.64 1.76 3dnhA1 LEU 170 HB3 0.08 0.01 -0.03 -0.04 1.64 1.66 3dnhA1 LEU 170 HG 0.04 0.01 -0.14 -0.04 1.64 1.51 3dnhA1 LEU 170 HD13 0.05 -0.00 -0.13 -0.04 0.93 0.80 3dnhA1 LEU 170 HD23 0.05 -0.02 -0.25 -0.04 0.89 0.62 3dnhA1 ARG 171 H 0.07 0.13 -0.22 -0.55 8.46 7.88 3dnhA1 ARG 171 HA 0.09 0.15 0.48 -0.75 4.34 4.30 3dnhA1 ARG 171 HB2 0.06 -0.00 0.10 -0.04 1.90 2.01 3dnhA1 ARG 171 HB3 0.06 -0.07 -0.17 -0.04 1.80 1.58 3dnhA1 ARG 171 HG2 0.06 0.13 0.02 -0.04 1.67 1.84 3dnhA1 ARG 171 HG3 0.06 0.00 -0.04 -0.04 1.67 1.65 3dnhA1 ARG 171 HD2 0.05 -0.04 -0.03 -0.04 3.22 3.16 3dnhA1 ARG 171 HD3 0.05 -0.03 -0.04 -0.04 3.22 3.15 3dnhA1 THR 172 H 0.10 0.67 0.16 -0.55 8.28 8.66 3dnhA1 THR 172 HA 0.10 0.15 0.92 -0.75 4.39 4.81 3dnhA1 THR 172 HB 0.08 -0.04 0.11 -0.04 4.32 4.43 3dnhA1 THR 172 HG23 0.06 -0.03 -0.16 -0.04 1.22 1.05 3dnhA1 ASP 173 H 0.07 0.19 0.09 -0.55 8.40 8.21 3dnhA1 ASP 173 HA 0.04 0.01 0.46 -0.75 4.63 4.39 3dnhA1 ASP 173 HB2 0.05 0.09 0.07 -0.04 2.71 2.88 3dnhA1 ASP 173 HB3 0.05 0.02 0.15 -0.04 2.70 2.88 3dnhA1 LEU 174 H 0.03 0.11 0.23 -0.55 8.37 8.20 3dnhA1 LEU 174 HA 0.03 0.23 0.67 -0.75 4.35 4.52 3dnhA1 LEU 174 HB2 0.02 -0.03 0.04 -0.04 1.64 1.63 3dnhA1 LEU 174 HB3 0.02 -0.02 0.06 -0.04 1.64 1.66 3dnhA1 LEU 174 HG 0.03 0.14 0.00 -0.04 1.64 1.78 3dnhA1 LEU 174 HD13 0.02 -0.03 -0.06 -0.04 0.93 0.82 3dnhA1 LEU 174 HD23 0.03 0.03 -0.27 -0.04 0.89 0.64 3dnhA1 SER 175 H 0.03 0.04 -0.03 -0.55 8.46 7.95 3dnhA1 SER 175 HA 0.02 0.01 0.47 -0.75 4.49 4.23 3dnhA1 SER 175 HB2 0.02 0.05 0.02 -0.04 3.95 4.00 3dnhA1 SER 175 HB3 0.02 0.02 0.03 -0.04 3.93 3.96 3dnhA1 GLY 176 H 0.01 0.11 0.19 -0.55 8.43 8.19 3dnhA1 GLY 176 HA2 0.01 -0.01 0.40 -0.51 4.01 3.90 3dnhA1 GLY 176 HA3 0.02 0.19 0.59 -0.51 4.01 4.30 3dnhA1 ALA 177 H 0.02 0.41 -0.49 -0.55 8.40 7.79 3dnhA1 ALA 177 HA 0.01 0.21 0.93 -0.75 4.34 4.75 3dnhA1 ALA 177 HB3 0.02 0.04 0.12 -0.04 1.41 1.55 3dnhA1 GLU 178 H 0.01 0.02 -0.10 -0.55 8.60 7.98 3dnhA1 GLU 178 HA -0.00 0.12 0.33 -0.75 4.29 3.98 3dnhA1 GLU 178 HB2 -0.00 0.05 -0.01 -0.04 2.09 2.09 3dnhA1 GLU 178 HB3 0.00 0.02 0.11 -0.04 1.99 2.08 3dnhA1 GLU 178 HG2 0.00 -0.03 0.04 -0.04 2.34 2.31 3dnhA1 GLU 178 HG3 0.00 0.03 0.03 -0.04 2.34 2.37 3dnhA1 GLU 179 H -0.00 0.06 -0.18 -0.55 8.60 7.93 3dnhA1 GLU 179 HA -0.01 0.07 0.49 -0.75 4.29 4.09 3dnhA1 GLU 179 HB2 -0.00 0.00 0.11 -0.04 2.09 2.16 3dnhA1 GLU 179 HB3 -0.00 0.08 0.16 -0.04 1.99 2.19 3dnhA1 GLU 179 HG2 -0.00 -0.16 0.05 -0.04 2.34 2.19 3dnhA1 GLU 179 HG3 -0.01 0.09 -0.29 -0.04 2.34 2.09 3dnhA1 LEU 180 H -0.01 0.41 -0.12 -0.55 8.37 8.10 3dnhA1 LEU 180 HA -0.06 -0.09 0.17 -0.75 4.35 3.61 3dnhA1 LEU 180 HB2 -0.02 -0.15 -0.45 -0.04 1.64 0.97 3dnhA1 LEU 180 HB3 -0.02 0.29 0.00 -0.04 1.64 1.87 3dnhA1 LEU 180 HG -0.11 -0.01 -0.10 -0.04 1.64 1.39 3dnhA1 LEU 180 HD13 -0.26 -0.03 -0.19 -0.04 0.93 0.42 3dnhA1 LEU 180 HD23 0.02 0.04 -0.33 -0.04 0.89 0.58 3dnhA1 ALA 182 HA -0.02 -0.09 0.35 -0.75 4.34 3.83 3dnhA1 ALA 182 HB3 -0.01 -0.01 0.12 -0.04 1.41 1.47 3dnhA1 ALA 183 H -0.04 0.46 -1.67 -0.55 8.40 6.59 3dnhA1 ALA 183 HA -0.03 0.11 0.92 -0.75 4.34 4.58 3dnhA1 ALA 183 HB3 -0.04 -0.02 0.06 -0.04 1.41 1.38 3dnhA1 ALA 184 H -0.06 0.30 0.27 -0.55 8.40 8.36 3dnhA1 ALA 184 HA -0.17 0.00 0.18 -0.75 4.34 3.59 3dnhA1 ALA 184 HB3 -0.08 0.02 0.09 -0.04 1.41 1.40 3dnhA1 GLU 185 H -0.04 0.14 -0.19 -0.55 8.60 7.97 3dnhA1 GLU 185 HA -0.02 0.14 0.53 -0.75 4.29 4.19 3dnhA1 GLU 185 HB2 -0.02 0.01 0.09 -0.04 2.09 2.13 3dnhA1 GLU 185 HB3 -0.01 0.02 0.02 -0.04 1.99 1.97 3dnhA1 GLU 185 HG2 -0.01 0.01 0.01 -0.04 2.34 2.31 3dnhA1 GLU 185 HG3 -0.00 -0.00 0.00 -0.04 2.34 2.30 3dnhA1 SER 186 H -0.02 0.16 -0.13 -0.55 8.46 7.93 3dnhA1 SER 186 HA 0.00 0.08 0.49 -0.75 4.49 4.30 3dnhA1 SER 186 HB2 0.00 -0.01 0.07 -0.04 3.95 3.97 3dnhA1 SER 186 HB3 -0.00 0.01 0.09 -0.04 3.93 3.98 3dnhA1 GLU 187 H -0.03 0.73 -0.04 -0.55 8.60 8.70 3dnhA1 GLU 187 HA 0.05 0.03 0.64 -0.75 4.29 4.25 3dnhA1 GLU 187 HB2 -0.15 0.10 0.05 -0.04 2.09 2.04 3dnhA1 GLU 187 HB3 0.03 -0.03 -0.05 -0.04 1.99 1.90 3dnhA1 GLU 187 HG2 -0.02 0.07 0.03 -0.04 2.34 2.38 3dnhA1 GLU 187 HG3 -0.09 -0.05 -0.05 -0.04 2.34 2.11 3dnhA1 ALA 188 H -0.02 0.53 -0.20 -0.55 8.40 8.16 3dnhA1 ALA 188 HA 0.04 -0.03 0.34 -0.75 4.34 3.94 3dnhA1 ALA 188 HB3 0.01 0.07 0.01 -0.04 1.41 1.45 3dnhA1 THR 189 H 0.01 0.47 -0.15 -0.55 8.28 8.07 3dnhA1 THR 189 HA 0.02 0.05 0.40 -0.75 4.39 4.11 3dnhA1 THR 189 HB 0.01 0.06 0.13 -0.04 4.32 4.48 3dnhA1 THR 189 HG23 0.01 -0.01 -0.06 -0.04 1.22 1.11 3dnhA1 ARG 190 H 0.03 0.51 -0.23 -0.55 8.46 8.22 3dnhA1 ARG 190 HA 0.03 -0.00 0.38 -0.75 4.34 3.99 3dnhA1 ARG 190 HB2 0.04 0.26 0.27 -0.04 1.90 2.43 3dnhA1 ARG 190 HB3 0.06 0.01 0.07 -0.04 1.80 1.90 3dnhA1 ARG 190 HG2 0.03 -0.03 0.04 -0.04 1.67 1.67 3dnhA1 ARG 190 HG3 0.03 -0.02 0.02 -0.04 1.67 1.66 3dnhA1 ARG 190 HD2 0.03 -0.01 -0.07 -0.04 3.22 3.14 3dnhA1 ARG 190 HD3 0.03 -0.04 -0.03 -0.04 3.22 3.14 3dnhA1 LEU 191 H 0.06 0.67 -0.06 -0.55 8.37 8.50 3dnhA1 LEU 191 HA 0.05 0.01 0.46 -0.75 4.35 4.11 3dnhA1 LEU 191 HB2 0.09 0.09 0.10 -0.04 1.64 1.88 3dnhA1 LEU 191 HB3 0.07 -0.07 -0.04 -0.04 1.64 1.56 3dnhA1 LEU 191 HG 0.14 0.08 0.04 -0.04 1.64 1.86 3dnhA1 LEU 191 HD13 0.28 -0.02 -0.11 -0.04 0.93 1.04 3dnhA1 LEU 191 HD23 0.05 -0.01 -0.03 -0.04 0.89 0.86 3dnhA1 ASN 192 H 0.04 0.72 -0.09 -0.55 8.53 8.66 3dnhA1 ASN 192 HA 0.05 -0.08 0.53 -0.75 4.76 4.50 3dnhA1 ASN 192 HB2 0.03 0.11 0.13 -0.04 2.88 3.11 3dnhA1 ASN 192 HB3 0.03 -0.05 0.09 -0.04 2.79 2.82 3dnhA1 ASN 192 HD21 0.04 0.42 0.12 -0.04 7.03 7.57 3dnhA1 ASN 192 HD22 0.03 -0.05 -0.08 -0.04 7.74 7.60 3dnhA1 ALA 193 H 0.03 0.38 -0.51 -0.55 8.40 7.75 3dnhA1 ALA 193 HA 0.02 0.04 0.60 -0.75 4.34 4.25 3dnhA1 ALA 193 HB3 0.02 0.02 0.12 -0.04 1.41 1.53 3dnhA1 ILE 194 H 0.03 0.43 -0.39 -0.55 8.25 7.78 3dnhA1 ILE 194 HA 0.02 0.06 0.74 -0.75 4.18 4.24 3dnhA1 ILE 194 HB 0.02 0.04 0.21 -0.04 1.89 2.13 3dnhA1 ILE 194 HG12 0.02 -0.02 -0.01 -0.04 1.49 1.43 3dnhA1 ILE 194 HG13 0.02 0.15 0.05 -0.04 1.21 1.39 3dnhA1 ILE 194 HG23 0.01 0.00 -0.03 -0.04 0.93 0.88 3dnhA1 ILE 194 HD13 0.02 -0.02 -0.01 -0.04 0.88 0.82 3dnhA1 LYS 195 H 0.02 0.19 0.12 -0.55 8.42 8.19 3dnhA1 LYS 195 HA 0.03 0.04 0.42 -0.75 4.32 4.06 3dnhA1 LYS 195 HB2 0.02 0.07 0.15 -0.04 1.87 2.07 3dnhA1 LYS 195 HB3 0.02 -0.02 0.17 -0.04 1.79 1.92 3dnhA1 LYS 195 HG2 0.02 -0.01 -0.10 -0.04 1.46 1.33 3dnhA1 LYS 195 HG3 0.02 -0.02 0.08 -0.04 1.46 1.51 3dnhA1 LYS 195 HD2 0.01 0.03 0.05 -0.04 1.69 1.74 3dnhA1 LYS 195 HD3 0.01 -0.01 0.03 -0.04 1.68 1.68 3dnhA1 LYS 195 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.95 3dnhA1 LYS 195 HE3 0.02 -0.00 0.02 -0.04 2.99 2.99 3dnhA1 GLY 196 H 0.05 0.17 0.26 -0.55 8.43 8.36 3dnhA1 GLY 196 HA2 0.06 -0.02 0.40 -0.51 4.01 3.94 3dnhA1 GLY 196 HA3 0.03 0.16 0.37 -0.51 4.01 4.07 3dnhA1 GLU 197 H 0.03 0.64 -0.36 -0.55 8.60 8.36 3dnhA1 GLU 197 HA 0.01 0.07 0.30 -0.75 4.29 3.91 3dnhA1 GLU 197 HB2 0.02 0.06 0.05 -0.04 2.09 2.18 3dnhA1 GLU 197 HB3 0.03 0.15 0.10 -0.04 1.99 2.23 3dnhA1 GLU 197 HG2 0.01 -0.00 -0.01 -0.04 2.34 2.30 3dnhA1 GLU 197 HG3 0.00 -0.07 -0.00 -0.04 2.34 2.22 3dnhA1 ALA 198 H 0.06 0.23 -0.05 -0.55 8.40 8.10 3dnhA1 ALA 198 HA 0.02 0.08 0.29 -0.75 4.34 3.98 3dnhA1 ALA 198 HB3 0.13 0.05 -0.17 -0.04 1.41 1.38 3dnhA1 SER 199 H 0.10 0.09 -0.34 -0.55 8.46 7.76 3dnhA1 SER 199 HA -0.18 0.04 0.36 -0.75 4.49 3.96 3dnhA1 SER 199 HB2 0.30 0.01 0.18 -0.04 3.95 4.39 3dnhA1 SER 199 HB3 0.10 0.13 0.15 -0.04 3.93 4.28 3dnhA1 ARG 200 H -0.01 0.56 -0.08 -0.55 8.46 8.38 3dnhA1 ARG 200 HA -0.05 0.00 0.46 -0.75 4.34 3.99 3dnhA1 ARG 200 HB2 -0.02 0.11 0.16 -0.04 1.90 2.11 3dnhA1 ARG 200 HB3 -0.03 0.00 -0.03 -0.04 1.80 1.70 3dnhA1 ARG 200 HG2 -0.01 -0.03 0.04 -0.04 1.67 1.62 3dnhA1 ARG 200 HG3 -0.00 0.01 0.06 -0.04 1.67 1.70 3dnhA1 ARG 200 HD2 -0.00 -0.04 -0.02 -0.04 3.22 3.12 3dnhA1 ARG 200 HD3 0.00 0.00 -0.12 -0.04 3.22 3.06 3dnhA1 LEU 201 H -0.08 0.45 -0.28 -0.55 8.37 7.91 3dnhA1 LEU 201 HA -0.09 0.06 0.44 -0.75 4.35 4.01 3dnhA1 LEU 201 HB2 -0.10 0.10 0.03 -0.04 1.64 1.63 3dnhA1 LEU 201 HB3 -0.08 -0.04 -0.06 -0.04 1.64 1.41 3dnhA1 LEU 201 HG -0.03 0.26 0.02 -0.04 1.64 1.85 3dnhA1 LEU 201 HD13 0.03 -0.04 -0.11 -0.04 0.93 0.76 3dnhA1 LEU 201 HD23 -0.02 -0.01 -0.08 -0.04 0.89 0.75 3dnhA1 ALA 202 H -0.37 0.52 -0.19 -0.55 8.40 7.82 3dnhA1 ALA 202 HA -0.54 0.02 0.29 -0.75 4.34 3.35 3dnhA1 ALA 202 HB3 -1.63 0.01 -0.10 -0.04 1.41 -0.36 3dnhA1 VAL 203 H -0.29 0.57 -0.25 -0.55 8.24 7.72 3dnhA1 VAL 203 HA -0.15 0.23 0.41 -0.75 4.13 3.87 3dnhA1 VAL 203 HB -0.05 -0.02 0.04 -0.04 2.12 2.04 3dnhA1 VAL 203 HG13 -0.07 0.07 -0.10 -0.04 0.97 0.83 3dnhA1 VAL 203 HG23 -0.07 0.02 0.06 -0.04 0.95 0.92 3dnhA1 LEU 204 H -0.11 0.51 -0.14 -0.55 8.37 8.08 3dnhA1 LEU 204 HA -0.05 -0.00 0.46 -0.75 4.35 4.01 3dnhA1 LEU 204 HB2 -0.08 0.10 0.16 -0.04 1.64 1.79 3dnhA1 LEU 204 HB3 -0.04 -0.03 -0.10 -0.04 1.64 1.42 3dnhA1 LEU 204 HG -0.03 -0.04 0.06 -0.04 1.64 1.58 3dnhA1 LEU 204 HD13 -0.04 0.03 -0.07 -0.04 0.93 0.81 3dnhA1 LEU 204 HD23 -0.01 0.02 -0.02 -0.04 0.89 0.85 3dnhA1 ALA 205 H -0.15 0.35 -0.45 -0.55 8.40 7.60 3dnhA1 ALA 205 HA -0.03 0.03 0.58 -0.75 4.34 4.17 3dnhA1 ALA 205 HB3 -0.17 0.01 -0.07 -0.04 1.41 1.15 3dnhA1 GLY 206 H -0.08 0.42 -0.48 -0.55 8.43 7.74 3dnhA1 GLY 206 HA2 -0.02 0.01 0.29 -0.51 4.01 3.77 3dnhA1 GLY 206 HA3 -0.01 0.07 0.70 -0.51 4.01 4.26 3dnhA1 ALA 207 H -0.15 0.50 0.05 -0.55 8.40 8.25 3dnhA1 ALA 207 HA 0.03 0.15 0.64 -0.75 4.34 4.41 3dnhA1 ALA 207 HB3 -0.17 -0.03 -0.13 -0.04 1.41 1.03 3dnhA1 LYS 208 H 0.24 0.11 0.06 -0.55 8.42 8.27 3dnhA1 LYS 208 HA 0.09 0.14 0.80 -0.75 4.32 4.59 3dnhA1 LYS 208 HB2 0.17 -0.04 0.10 -0.04 1.87 2.06 3dnhA1 LYS 208 HB3 0.15 0.10 -0.04 -0.04 1.79 1.95 3dnhA1 LYS 208 HG2 0.07 -0.03 0.01 -0.04 1.46 1.47 3dnhA1 LYS 208 HG3 0.07 0.02 0.02 -0.04 1.46 1.52 3dnhA1 LYS 208 HD2 0.05 0.01 -0.03 -0.04 1.69 1.67 3dnhA1 LYS 208 HD3 0.08 0.03 -0.08 -0.04 1.68 1.67 3dnhA1 LYS 208 HE2 0.06 -0.03 -0.01 -0.04 2.99 2.97 3dnhA1 LYS 208 HE3 0.06 0.03 -0.01 -0.04 2.99 3.02 3dnhA1 THR 209 H 0.11 0.10 0.10 -0.55 8.28 8.04 3dnhA1 THR 209 HA 0.25 0.05 0.31 -0.75 4.39 4.24 3dnhA1 THR 209 HB 0.08 0.05 0.11 -0.04 4.32 4.51 3dnhA1 THR 209 HG23 0.08 -0.00 -0.05 -0.04 1.22 1.20 3dnhA1 GLY 210 H 0.30 0.23 0.23 -0.55 8.43 8.65 3dnhA1 GLY 210 HA2 0.03 0.04 0.38 -0.51 4.01 3.95 3dnhA1 GLY 210 HA3 -0.06 0.14 0.35 -0.51 4.01 3.93 3dnhA1 ARG 211 H -0.21 0.16 0.10 -0.55 8.46 7.96 3dnhA1 ARG 211 HA 0.01 0.13 0.88 -0.75 4.34 4.61 3dnhA1 ARG 211 HB2 -0.12 -0.04 0.26 -0.04 1.90 1.96 3dnhA1 ARG 211 HB3 -0.05 0.09 0.13 -0.04 1.80 1.93 3dnhA1 ARG 211 HG2 -0.05 -0.03 0.05 -0.04 1.67 1.60 3dnhA1 ARG 211 HG3 -0.03 0.04 0.05 -0.04 1.67 1.68 3dnhA1 ARG 211 HD2 0.01 -0.08 -0.52 -0.04 3.22 2.60 3dnhA1 ARG 211 HD3 0.00 0.01 -0.06 -0.04 3.22 3.12 3dnhA1 TRP 212 H 0.26 0.18 -0.03 -0.55 7.97 7.83 3dnhA1 TRP 212 HA -0.02 0.37 0.76 -0.75 4.62 4.97 3dnhA1 TRP 212 HB2 -0.01 -0.18 -0.29 -0.04 3.23 2.71 3dnhA1 TRP 212 HB3 -0.01 0.07 -0.34 -0.04 3.23 2.90 3dnhA1 TRP 212 HD1 -0.00 -0.00 -0.17 -0.04 7.22 7.00 3dnhA1 TRP 212 HE1 -0.00 0.53 -0.21 -0.04 10.20 10.48 3dnhA1 TRP 212 HE3 -0.02 0.05 -0.46 -0.04 7.59 7.12 3dnhA1 TRP 212 HZ2 -0.00 0.03 -0.15 -0.04 7.44 7.27 3dnhA1 TRP 212 HZ3 -0.03 0.12 -0.49 -0.04 7.13 6.69 3dnhA1 TRP 212 HH2 -0.01 0.03 -0.51 -0.04 7.19 6.66 3dnhA1 LYS 213 H 0.21 0.78 0.36 -0.55 8.42 9.21 3dnhA1 LYS 213 HA 0.11 0.03 0.65 -0.75 4.32 4.36 3dnhA1 LYS 213 HB2 0.03 0.08 0.06 -0.04 1.87 2.00 3dnhA1 LYS 213 HB3 0.04 0.11 0.01 -0.04 1.79 1.91 3dnhA1 LYS 213 HG2 0.02 -0.02 -0.37 -0.04 1.46 1.05 3dnhA1 LYS 213 HG3 0.00 0.00 -0.05 -0.04 1.46 1.38 3dnhA1 LYS 213 HD2 0.03 -0.01 0.06 -0.04 1.69 1.73 3dnhA1 LYS 213 HD3 0.05 -0.02 0.23 -0.04 1.68 1.91 3dnhA1 LYS 213 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.93 3dnhA1 LYS 213 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.92 3dnhA1 ILE 214 H 0.07 0.10 0.11 -0.55 8.25 7.98 3dnhA1 ILE 214 HA 0.05 0.17 0.81 -0.75 4.18 4.46 3dnhA1 ILE 214 HB 0.05 0.01 0.13 -0.04 1.89 2.04 3dnhA1 ILE 214 HG12 0.04 0.07 -0.05 -0.04 1.49 1.51 3dnhA1 ILE 214 HG13 0.06 -0.11 -0.01 -0.04 1.21 1.11 3dnhA1 ILE 214 HG23 0.03 0.02 -0.21 -0.04 0.93 0.72 3dnhA1 ILE 214 HD13 0.09 0.00 -0.08 -0.04 0.88 0.85 3dnhA1 THR 215 H 0.03 0.59 0.33 -0.55 8.28 8.69 3dnhA1 THR 215 HA 0.02 0.16 0.84 -0.75 4.39 4.66 3dnhA1 THR 215 HB 0.02 0.01 0.01 -0.04 4.32 4.32 3dnhA1 THR 215 HG23 0.01 0.01 -0.17 -0.04 1.22 1.03 3dnhA1 SER 216 H 0.00 0.32 0.20 -0.55 8.46 8.44 3dnhA1 SER 216 HA -0.00 0.07 0.70 -0.75 4.49 4.50 3dnhA1 SER 216 HB2 0.03 0.14 -0.43 -0.04 3.95 3.65 3dnhA1 SER 216 HB3 0.01 -0.04 -0.07 -0.04 3.93 3.79 3dnhA1 ILE 217 H -0.04 0.20 0.16 -0.55 8.25 8.02 3dnhA1 ILE 217 HA -0.05 0.22 1.00 -0.75 4.18 4.60 3dnhA1 ILE 217 HB -0.17 -0.06 0.12 -0.04 1.89 1.74 3dnhA1 ILE 217 HG12 0.05 0.05 -0.07 -0.04 1.49 1.48 3dnhA1 ILE 217 HG13 -0.03 -0.10 -0.27 -0.04 1.21 0.77 3dnhA1 ILE 217 HG23 -0.27 0.00 -0.12 -0.04 0.93 0.50 3dnhA1 ILE 217 HD13 -0.18 0.03 -0.11 -0.04 0.88 0.57 3dnhA1 ASP 218 H -0.05 0.78 0.37 -0.55 8.40 8.95 3dnhA1 ASP 218 HA 0.00 0.14 0.67 -0.75 4.63 4.69 3dnhA1 ASP 218 HB2 0.01 0.03 0.13 -0.04 2.71 2.83 3dnhA1 ASP 218 HB3 -0.01 0.06 -0.10 -0.04 2.70 2.61 3dnhA1 PRO 219 HA 0.18 0.12 0.55 -0.51 4.44 4.78 3dnhA1 PRO 219 HB2 0.09 0.01 0.04 -0.04 2.28 2.38 3dnhA1 PRO 219 HB3 0.09 0.09 0.17 -0.04 2.02 2.33 3dnhA1 PRO 219 HG2 0.05 0.20 0.11 -0.04 2.03 2.35 3dnhA1 PRO 219 HG3 0.05 0.02 0.14 -0.04 2.03 2.19 3dnhA1 PRO 219 HD2 0.04 0.13 0.09 -0.04 3.68 3.90 3dnhA1 PRO 219 HD3 0.03 0.09 0.16 -0.04 3.65 3.89 3dnhA1 ASP 220 H 0.04 0.07 -0.38 -0.55 8.40 7.58 3dnhA1 ASP 220 HA 0.25 0.15 0.72 -0.75 4.63 4.99 3dnhA1 ASP 220 HB2 0.01 0.03 -0.03 -0.04 2.71 2.68 3dnhA1 ASP 220 HB3 0.33 0.04 0.02 -0.04 2.70 3.05 3dnhA1 GLY 221 H -0.26 0.20 -0.07 -0.55 8.43 7.75 3dnhA1 GLY 221 HA2 -2.27 0.00 0.33 -0.51 4.01 1.57 3dnhA1 GLY 221 HA3 -0.92 0.25 0.67 -0.51 4.01 3.50 3dnhA1 ILE 222 H -0.60 0.56 0.26 -0.55 8.25 7.92 3dnhA1 ILE 222 HA -0.18 0.22 1.09 -0.75 4.18 4.55 3dnhA1 ILE 222 HB -0.16 -0.03 0.05 -0.04 1.89 1.70 3dnhA1 ILE 222 HG12 0.21 -0.01 -0.11 -0.04 1.49 1.53 3dnhA1 ILE 222 HG13 -0.21 -0.09 -0.34 -0.04 1.21 0.53 3dnhA1 ILE 222 HG23 -0.01 0.01 -0.18 -0.04 0.93 0.70 3dnhA1 ILE 222 HD13 0.29 -0.00 -0.10 -0.04 0.88 1.03 3dnhA1 ASP 223 H -0.10 0.70 0.42 -0.55 8.40 8.88 3dnhA1 ASP 223 HA -0.13 0.27 0.98 -0.75 4.63 5.00 3dnhA1 ASP 223 HB2 -0.01 -0.11 0.15 -0.04 2.71 2.70 3dnhA1 ASP 223 HB3 0.02 0.11 0.03 -0.04 2.70 2.82 3dnhA1 LEU 224 H 0.00 0.89 0.42 -0.55 8.37 9.14 3dnhA1 LEU 224 HA 0.11 0.10 1.05 -0.75 4.35 4.85 3dnhA1 LEU 224 HB2 -0.05 -0.07 -0.07 -0.04 1.64 1.42 3dnhA1 LEU 224 HB3 0.27 0.01 -0.07 -0.04 1.64 1.80 3dnhA1 LEU 224 HG -0.03 0.03 -0.62 -0.04 1.64 0.98 3dnhA1 LEU 224 HD13 -0.20 0.02 -0.33 -0.04 0.93 0.38 3dnhA1 LEU 224 HD23 -0.03 0.01 -0.23 -0.04 0.89 0.60 3dnhA1 ALA 225 H 0.22 0.62 0.37 -0.55 8.40 9.07 3dnhA1 ALA 225 HA 0.19 0.18 0.90 -0.75 4.34 4.86 3dnhA1 ALA 225 HB3 -0.07 0.07 0.10 -0.04 1.41 1.46 3dnhA1 SER 226 H -0.57 0.67 0.29 -0.55 8.46 8.31 3dnhA1 SER 226 HA -0.51 0.36 0.69 -0.75 4.49 4.27 3dnhA1 SER 226 HB2 -0.88 -0.13 0.11 -0.04 3.95 3.00 3dnhA1 SER 226 HB3 -2.67 -0.01 -0.15 -0.04 3.93 1.06 3dnhA1 ALA 227 H -0.32 0.08 0.19 -0.55 8.40 7.80 3dnhA1 ALA 227 HA -0.15 0.21 0.57 -0.75 4.34 4.22 3dnhA1 ALA 227 HB3 -0.12 -0.02 0.14 -0.04 1.41 1.37 3dnhA1 SER 228 H -0.21 -0.02 0.02 -0.55 8.46 7.70 3dnhA1 SER 228 HA -0.05 0.24 0.89 -0.75 4.49 4.81 3dnhA1 SER 228 HB2 -0.02 0.03 0.12 -0.04 3.95 4.03 3dnhA1 SER 228 HB3 -0.05 -0.04 0.06 -0.04 3.93 3.85 3dnhA1 ASP 229 H -0.28 -0.00 -0.16 -0.55 8.40 7.40 3dnhA1 ASP 229 HA 0.03 0.23 0.96 -0.75 4.63 5.10 3dnhA1 ASP 229 HB2 0.04 -0.10 -0.19 -0.04 2.71 2.42 3dnhA1 ASP 229 HB3 0.26 -0.02 -0.12 -0.04 2.70 2.77 3dnhA1 LEU 230 H 0.17 0.27 0.25 -0.55 8.37 8.52 3dnhA1 LEU 230 HA 0.29 0.20 0.98 -0.75 4.35 5.06 3dnhA1 LEU 230 HB2 0.10 0.07 0.08 -0.04 1.64 1.85 3dnhA1 LEU 230 HB3 0.10 0.16 0.14 -0.04 1.64 2.00 3dnhA1 LEU 230 HG 0.04 -0.15 -0.26 -0.04 1.64 1.23 3dnhA1 LEU 230 HD13 0.05 0.02 -0.46 -0.04 0.93 0.50 3dnhA1 LEU 230 HD23 -0.05 0.03 0.07 -0.04 0.89 0.90 3dnhA1 ALA 231 H 0.23 0.67 0.33 -0.55 8.40 9.09 3dnhA1 ALA 231 HA 0.02 0.19 0.76 -0.75 4.34 4.55 3dnhA1 ALA 231 HB3 -0.35 -0.01 -0.09 -0.04 1.41 0.92 3dnhA1 ARG 232 H -0.06 0.29 0.12 -0.55 8.46 8.26 3dnhA1 ARG 232 HA -0.26 0.28 0.73 -0.75 4.34 4.34 3dnhA1 ARG 232 HB2 -0.19 0.07 -0.09 -0.04 1.90 1.66 3dnhA1 ARG 232 HB3 -0.18 -0.03 0.03 -0.04 1.80 1.59 3dnhA1 ARG 232 HG2 -1.40 -0.04 -0.51 -0.04 1.67 -0.32 3dnhA1 ARG 232 HG3 -0.74 0.03 -0.23 -0.04 1.67 0.69 3dnhA1 ARG 232 HD2 -1.03 0.04 -0.17 -0.04 3.22 2.02 3dnhA1 ARG 232 HD3 -1.05 -0.02 -0.19 -0.04 3.22 1.91 3dnhA1 LEU 233 H -0.33 0.56 0.20 -0.55 8.37 8.25 3dnhA1 LEU 233 HA -0.11 0.18 0.81 -0.75 4.35 4.47 3dnhA1 LEU 233 HB2 -0.16 0.05 -0.02 -0.04 1.64 1.47 3dnhA1 LEU 233 HB3 -0.21 -0.11 0.12 -0.04 1.64 1.40 3dnhA1 LEU 233 HG -0.06 0.00 -0.29 -0.04 1.64 1.25 3dnhA1 LEU 233 HD13 -0.02 0.01 -0.15 -0.04 0.93 0.73 3dnhA1 LEU 233 HD23 -0.03 -0.01 -0.06 -0.04 0.89 0.75 3dnhA1 TRP 234 H 0.19 0.21 0.13 -0.55 7.97 7.95 3dnhA1 TRP 234 HA -0.28 0.16 0.89 -0.75 4.62 4.63 3dnhA1 TRP 234 HB2 -0.07 -0.04 0.09 -0.04 3.23 3.17 3dnhA1 TRP 234 HB3 -0.08 0.12 0.02 -0.04 3.23 3.26 3dnhA1 TRP 234 HD1 -0.09 0.09 0.03 -0.04 7.22 7.20 3dnhA1 TRP 234 HE1 -0.08 -0.01 -0.07 -0.04 10.20 10.01 3dnhA1 TRP 234 HE3 -0.10 0.14 -0.01 -0.04 7.59 7.57 3dnhA1 TRP 234 HZ2 -0.07 -0.03 -0.38 -0.04 7.44 6.91 3dnhA1 TRP 234 HZ3 -0.08 -0.04 -0.10 -0.04 7.13 6.87 3dnhA1 TRP 234 HH2 -0.08 0.04 -0.13 -0.04 7.19 6.98 3dnhA1 PHE 235 H -0.14 0.57 0.24 -0.55 8.34 8.46 3dnhA1 PHE 235 HA 0.06 0.01 0.52 -0.75 4.62 4.46 3dnhA1 PHE 235 HB2 0.09 0.06 -0.06 -0.04 3.15 3.20 3dnhA1 PHE 235 HB3 0.06 -0.04 0.08 -0.04 3.06 3.12 3dnhA1 PHE 235 HD2 0.04 0.12 -0.20 -0.04 7.28 7.20 3dnhA1 PHE 235 HE2 0.07 0.13 -0.08 -0.04 7.38 7.45 3dnhA1 PHE 235 HZ 0.43 -0.05 -0.11 -0.04 7.32 7.54 3dnhA1 ALA 236 H 0.19 0.08 0.16 -0.55 8.40 8.29 3dnhA1 ALA 236 HA 0.10 0.15 0.60 -0.75 4.34 4.44 3dnhA1 ALA 236 HB3 0.05 -0.01 0.08 -0.04 1.41 1.50 3dnhA1 GLU 237 H 0.11 0.12 -0.03 -0.55 8.60 8.26 3dnhA1 GLU 237 HA 0.09 0.17 0.42 -0.75 4.29 4.22 3dnhA1 GLU 237 HB2 0.04 -0.05 0.14 -0.04 2.09 2.17 3dnhA1 GLU 237 HB3 0.04 0.08 -0.01 -0.04 1.99 2.05 3dnhA1 GLU 237 HG2 0.01 -0.09 -0.05 -0.04 2.34 2.18 3dnhA1 GLU 237 HG3 0.00 0.09 -0.14 -0.04 2.34 2.25 3dnhA1 ARG 238 H 0.08 0.06 0.10 -0.55 8.46 8.15 3dnhA1 ARG 238 HA 0.18 0.25 0.37 -0.75 4.34 4.39 3dnhA1 ARG 238 HB2 0.09 0.01 0.06 -0.04 1.90 2.02 3dnhA1 ARG 238 HB3 0.06 -0.08 0.07 -0.04 1.80 1.80 3dnhA1 ARG 238 HG2 0.07 0.00 -0.31 -0.04 1.67 1.39 3dnhA1 ARG 238 HG3 0.10 0.03 -0.07 -0.04 1.67 1.69 3dnhA1 ARG 238 HD2 0.06 0.00 -0.04 -0.04 3.22 3.21 3dnhA1 ARG 238 HD3 0.05 -0.06 -0.07 -0.04 3.22 3.10 3dnhA1 VAL 239 H 0.15 0.68 0.38 -0.55 8.24 8.90 3dnhA1 VAL 239 HA -0.02 0.02 0.77 -0.75 4.13 4.15 3dnhA1 VAL 239 HB -0.02 0.16 0.13 -0.04 2.12 2.34 3dnhA1 VAL 239 HG13 0.01 -0.08 -0.21 -0.04 0.97 0.65 3dnhA1 VAL 239 HG23 -0.44 0.06 -0.15 -0.04 0.95 0.37 3dnhA1 GLU 240 H 0.00 -0.06 0.21 -0.55 8.60 8.20 3dnhA1 GLU 240 HA 0.02 0.28 1.02 -0.75 4.29 4.85 3dnhA1 GLU 240 HB2 0.01 -0.05 0.04 -0.04 2.09 2.05 3dnhA1 GLU 240 HB3 0.01 0.11 0.07 -0.04 1.99 2.14 3dnhA1 GLU 240 HG2 0.03 0.03 -0.26 -0.04 2.34 2.11 3dnhA1 GLU 240 HG3 0.03 -0.01 -0.47 -0.04 2.34 1.86 3dnhA1 THR 241 H 0.01 -0.01 0.21 -0.55 8.28 7.94 3dnhA1 THR 241 HA 0.00 0.23 0.89 -0.75 4.39 4.76 3dnhA1 THR 241 HB 0.01 -0.03 0.12 -0.04 4.32 4.37 3dnhA1 THR 241 HG23 0.00 0.05 -0.12 -0.04 1.22 1.11 3dnhA1 LEU 242 H 0.01 0.23 0.07 -0.55 8.37 8.14 3dnhA1 LEU 242 HA 0.08 0.16 0.43 -0.75 4.35 4.27 3dnhA1 LEU 242 HB2 0.02 0.12 0.05 -0.04 1.64 1.78 3dnhA1 LEU 242 HB3 0.03 -0.03 0.09 -0.04 1.64 1.68 3dnhA1 LEU 242 HG 0.08 -0.03 -0.17 -0.04 1.64 1.47 3dnhA1 LEU 242 HD13 0.08 0.02 -0.00 -0.04 0.93 0.98 3dnhA1 LEU 242 HD23 0.03 0.02 -0.04 -0.04 0.89 0.86 3dnhA1 LYS 243 H 0.02 0.10 -0.04 -0.55 8.42 7.95 3dnhA1 LYS 243 HA 0.01 0.13 0.41 -0.75 4.32 4.11 3dnhA1 LYS 243 HB2 0.00 0.03 0.09 -0.04 1.87 1.95 3dnhA1 LYS 243 HB3 0.00 -0.03 0.02 -0.04 1.79 1.73 3dnhA1 LYS 243 HG2 -0.01 0.02 -0.14 -0.04 1.46 1.29 3dnhA1 LYS 243 HG3 -0.01 0.02 0.04 -0.04 1.46 1.48 3dnhA1 LYS 243 HD2 -0.00 -0.01 0.00 -0.04 1.69 1.64 3dnhA1 LYS 243 HD3 -0.01 0.02 -0.03 -0.04 1.68 1.62 3dnhA1 LYS 243 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 3dnhA1 LYS 243 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 3dnhA1 GLN 244 H 0.01 -0.03 -0.39 -0.55 8.47 7.52 3dnhA1 GLN 244 HA -0.04 0.10 0.37 -0.75 4.36 4.04 3dnhA1 GLN 244 HB2 -0.01 -0.19 0.18 -0.04 2.15 2.09 3dnhA1 GLN 244 HB3 -0.05 0.14 0.08 -0.04 2.02 2.16 3dnhA1 GLN 244 HG2 -0.02 0.10 0.03 -0.04 2.40 2.47 3dnhA1 GLN 244 HG3 -0.01 -0.08 0.02 -0.04 2.39 2.28 3dnhA1 GLN 244 HE21 0.00 0.07 0.01 -0.04 6.97 7.01 3dnhA1 GLN 244 HE22 -0.00 0.02 0.01 -0.04 7.69 7.67 3dnhA1 PHE 245 H 0.11 0.43 -0.15 -0.55 8.34 8.18 3dnhA1 PHE 245 HA -0.30 0.07 0.44 -0.75 4.62 4.08 3dnhA1 PHE 245 HB2 -0.09 0.02 0.04 -0.04 3.15 3.08 3dnhA1 PHE 245 HB3 -0.06 0.05 0.18 -0.04 3.06 3.19 3dnhA1 PHE 245 HD2 -0.12 0.00 -0.07 -0.04 7.28 7.05 3dnhA1 PHE 245 HE2 0.20 0.03 -0.10 -0.04 7.38 7.46 3dnhA1 PHE 245 HZ 0.08 0.02 -0.12 -0.04 7.32 7.26 3dnhA1 GLU 246 H 0.05 0.63 -0.01 -0.55 8.60 8.73 3dnhA1 GLU 246 HA -0.27 0.03 0.42 -0.75 4.29 3.71 3dnhA1 GLU 246 HB2 0.02 -0.02 0.08 -0.04 2.09 2.12 3dnhA1 GLU 246 HB3 -0.01 0.07 0.13 -0.04 1.99 2.14 3dnhA1 GLU 246 HG2 -0.06 0.01 -0.22 -0.04 2.34 2.03 3dnhA1 GLU 246 HG3 -0.04 0.00 -0.00 -0.04 2.34 2.26 3dnhA1 LYS 247 H -0.10 0.41 -0.31 -0.55 8.42 7.87 3dnhA1 LYS 247 HA -0.08 0.04 0.43 -0.75 4.32 3.95 3dnhA1 LYS 247 HB2 -0.08 0.04 0.14 -0.04 1.87 1.93 3dnhA1 LYS 247 HB3 -0.06 -0.02 -0.02 -0.04 1.79 1.64 3dnhA1 LYS 247 HG2 -0.04 0.39 0.09 -0.04 1.46 1.86 3dnhA1 LYS 247 HG3 -0.04 -0.07 -0.04 -0.04 1.46 1.27 3dnhA1 LYS 247 HD2 -0.03 -0.04 -0.03 -0.04 1.69 1.56 3dnhA1 LYS 247 HD3 -0.04 0.00 -0.01 -0.04 1.68 1.60 3dnhA1 LYS 247 HE2 -0.03 -0.01 -0.05 -0.04 2.99 2.86 3dnhA1 LYS 247 HE3 -0.05 0.00 -0.19 -0.04 2.99 2.72 3dnhA1 ALA 248 H -0.18 0.55 0.04 -0.55 8.40 8.26 3dnhA1 ALA 248 HA -0.13 -0.03 0.50 -0.75 4.34 3.93 3dnhA1 ALA 248 HB3 -0.40 0.02 0.13 -0.04 1.41 1.12 3dnhA1 LEU 249 H -0.41 0.63 -0.24 -0.55 8.37 7.80 3dnhA1 LEU 249 HA -0.18 0.03 0.37 -0.75 4.35 3.83 3dnhA1 LEU 249 HB2 -0.63 0.11 0.10 -0.04 1.64 1.17 3dnhA1 LEU 249 HB3 -0.26 0.01 -0.08 -0.04 1.64 1.27 3dnhA1 LEU 249 HG -1.06 -0.02 -0.08 -0.04 1.64 0.44 3dnhA1 LEU 249 HD13 -0.12 -0.01 -0.07 -0.04 0.93 0.69 3dnhA1 LEU 249 HD23 -0.05 -0.00 -0.05 -0.04 0.89 0.75 3dnhA1 ALA 250 H -0.16 0.46 -0.20 -0.55 8.40 7.96 3dnhA1 ALA 250 HA -0.07 0.02 0.32 -0.75 4.34 3.85 3dnhA1 ALA 250 HB3 -0.07 0.01 0.09 -0.04 1.41 1.40 3dnhA1 GLN 251 H -0.07 0.58 -0.04 -0.55 8.47 8.39 3dnhA1 GLN 251 HA -0.03 0.00 0.51 -0.75 4.36 4.09 3dnhA1 GLN 251 HB2 -0.03 -0.07 0.09 -0.04 2.15 2.09 3dnhA1 GLN 251 HB3 -0.05 0.10 0.17 -0.04 2.02 2.20 3dnhA1 GLN 251 HG2 -0.01 0.01 -0.26 -0.04 2.40 2.10 3dnhA1 GLN 251 HG3 -0.01 -0.07 -0.01 -0.04 2.39 2.26 3dnhA1 GLN 251 HE21 0.04 -0.08 0.04 -0.04 6.97 6.93 3dnhA1 GLN 251 HE22 0.02 -0.00 -0.03 -0.04 7.69 7.63 3dnhA1 LEU 252 H -0.05 0.41 -0.29 -0.55 8.37 7.90 3dnhA1 LEU 252 HA -0.00 -0.00 0.19 -0.75 4.35 3.78 3dnhA1 LEU 252 HB2 -0.02 0.14 0.17 -0.04 1.64 1.89 3dnhA1 LEU 252 HB3 -0.00 -0.04 -0.06 -0.04 1.64 1.50 3dnhA1 LEU 252 HG 0.04 -0.00 0.08 -0.04 1.64 1.71 3dnhA1 LEU 252 HD13 0.15 -0.03 -0.12 -0.04 0.93 0.90 3dnhA1 LEU 252 HD23 0.06 -0.00 -0.01 -0.04 0.89 0.89 3dnhA1 LEU 253 H -0.04 0.45 -0.23 -0.55 8.37 8.00 3dnhA1 LEU 253 HA -0.02 0.07 0.39 -0.75 4.35 4.04 3dnhA1 LEU 253 HB2 -0.04 0.08 0.08 -0.04 1.64 1.72 3dnhA1 LEU 253 HB3 -0.03 -0.07 0.16 -0.04 1.64 1.66 3dnhA1 LEU 253 HG -0.04 0.02 -0.06 -0.04 1.64 1.52 3dnhA1 LEU 253 HD13 -0.04 -0.02 -0.05 -0.04 0.93 0.77 3dnhA1 LEU 253 HD23 -0.03 -0.01 -0.07 -0.04 0.89 0.75 3dnhA1 LYS 254 H -0.02 0.39 -0.83 -0.55 8.42 7.40 3dnhA1 LYS 254 HA -0.02 0.07 0.30 -0.75 4.32 3.92 3dnhA1 LYS 254 HB2 -0.02 0.35 0.11 -0.04 1.87 2.27 3dnhA1 LYS 254 HB3 -0.01 -0.09 0.07 -0.04 1.79 1.72 3dnhA1 LYS 254 HG2 -0.02 -0.08 0.03 -0.04 1.46 1.36 3dnhA1 LYS 254 HG3 -0.01 -0.08 0.03 -0.04 1.46 1.35 3dnhA1 LYS 254 HD2 -0.03 0.42 0.09 -0.04 1.69 2.13 3dnhA1 LYS 254 HD3 -0.02 -0.16 -0.05 -0.04 1.68 1.40 3dnhA1 LYS 254 HE2 -0.02 -0.13 -0.06 -0.04 2.99 2.73 3dnhA1 LYS 254 HE3 -0.02 0.01 -0.12 -0.04 2.99 2.82