============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 26 1.000 13.679 28.848 80.947 -99.200 -91.000 HIS 27 0.900 19.516 25.760 77.876 -99.200 -91.000 TRP 28 1.040 13.134 29.265 75.344 -99.200 -91.000 TRP6 28 1.020 11.831 28.330 73.619 -99.200 -91.000 PHE 43 1.000 19.411 37.941 89.386 -99.200 -91.000 TRP 62 1.040 10.082 31.067 83.704 -99.200 -91.000 TRP6 62 1.020 11.956 32.094 84.711 -99.200 -91.000 PHE 67 1.000 9.741 25.829 82.229 -99.200 -91.000 TYR 82 0.840 14.488 31.035 67.757 -99.200 -91.000 PHE 98 1.000 6.546 33.463 55.745 -99.200 -91.000 HIS 107 0.900 -3.570 56.518 50.370 -99.200 -91.000 TRP 157 1.040 -7.308 45.282 48.562 -99.200 -91.000 TRP6 157 1.020 -6.978 44.083 46.570 -99.200 -91.000 PHE 170 1.000 1.806 39.823 56.573 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cdhA1 LYS 1 HA 0.04 -0.05 0.24 -0.75 4.32 3.79 1cdhA1 LYS 1 HB2 0.03 -0.03 0.11 -0.04 1.87 1.93 1cdhA1 LYS 1 HB3 0.03 -0.03 -0.01 -0.04 1.79 1.74 1cdhA1 LYS 1 HG2 0.02 -0.01 0.04 -0.04 1.46 1.47 1cdhA1 LYS 1 HG3 0.02 -0.02 0.02 -0.04 1.46 1.44 1cdhA1 LYS 1 HD2 0.03 -0.01 -0.04 -0.04 1.69 1.63 1cdhA1 LYS 1 HD3 0.04 0.01 -0.04 -0.04 1.68 1.65 1cdhA1 LYS 1 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.92 1cdhA1 LYS 1 HE3 0.02 0.01 -0.02 -0.04 2.99 2.96 1cdhA1 LYS 2 H 0.07 0.20 0.40 -0.55 8.42 8.54 1cdhA1 LYS 2 HA 0.06 0.13 0.81 -0.75 4.32 4.57 1cdhA1 LYS 2 HB2 0.08 0.10 0.09 -0.04 1.87 2.10 1cdhA1 LYS 2 HB3 0.10 -0.12 0.12 -0.04 1.79 1.84 1cdhA1 LYS 2 HG2 0.06 0.03 0.11 -0.04 1.46 1.61 1cdhA1 LYS 2 HG3 0.07 0.00 0.02 -0.04 1.46 1.52 1cdhA1 LYS 2 HD2 0.07 0.01 -0.12 -0.04 1.69 1.61 1cdhA1 LYS 2 HD3 0.06 -0.00 0.01 -0.04 1.68 1.71 1cdhA1 LYS 2 HE2 0.13 0.06 -0.01 -0.04 2.99 3.13 1cdhA1 LYS 2 HE3 0.11 -0.09 0.00 -0.04 2.99 2.97 1cdhA1 VAL 3 H 0.06 0.26 0.17 -0.55 8.24 8.18 1cdhA1 VAL 3 HA 0.07 0.33 0.96 -0.75 4.13 4.73 1cdhA1 VAL 3 HB 0.05 0.00 0.18 -0.04 2.12 2.31 1cdhA1 VAL 3 HG13 0.07 -0.02 -0.11 -0.04 0.97 0.87 1cdhA1 VAL 3 HG23 0.05 -0.01 -0.08 -0.04 0.95 0.87 1cdhA1 VAL 4 H 0.07 0.84 0.38 -0.55 8.24 8.98 1cdhA1 VAL 4 HA 0.04 0.10 0.74 -0.75 4.13 4.26 1cdhA1 VAL 4 HB 0.04 -0.02 0.01 -0.04 2.12 2.11 1cdhA1 VAL 4 HG13 0.01 0.01 -0.09 -0.04 0.97 0.85 1cdhA1 VAL 4 HG23 0.06 -0.01 -0.15 -0.04 0.95 0.80 1cdhA1 LEU 5 H 0.05 0.22 0.16 -0.55 8.37 8.25 1cdhA1 LEU 5 HA 0.07 0.34 0.91 -0.75 4.35 4.91 1cdhA1 LEU 5 HB2 0.09 -0.03 0.03 -0.04 1.64 1.68 1cdhA1 LEU 5 HB3 0.18 0.09 -0.11 -0.04 1.64 1.76 1cdhA1 LEU 5 HG 0.46 0.02 -0.17 -0.04 1.64 1.91 1cdhA1 LEU 5 HD13 0.17 -0.01 -0.24 -0.04 0.93 0.82 1cdhA1 LEU 5 HD23 0.10 -0.02 -0.35 -0.04 0.89 0.58 1cdhA1 GLY 6 H 0.01 0.45 0.26 -0.55 8.43 8.60 1cdhA1 GLY 6 HA2 -0.00 0.17 0.66 -0.51 4.01 4.32 1cdhA1 GLY 6 HA3 -0.01 0.01 0.16 -0.51 4.01 3.66 1cdhA1 LYS 7 H 0.01 0.23 0.03 -0.55 8.42 8.13 1cdhA1 LYS 7 HA 0.18 0.26 0.88 -0.75 4.32 4.90 1cdhA1 LYS 7 HB2 -0.04 -0.07 0.02 -0.04 1.87 1.74 1cdhA1 LYS 7 HB3 -0.00 0.10 -0.02 -0.04 1.79 1.83 1cdhA1 LYS 7 HG2 -0.50 0.05 -0.13 -0.04 1.46 0.84 1cdhA1 LYS 7 HG3 -0.16 -0.05 -0.35 -0.04 1.46 0.86 1cdhA1 LYS 7 HD2 -0.54 0.10 -0.03 -0.04 1.69 1.17 1cdhA1 LYS 7 HD3 -0.20 -0.03 -0.02 -0.04 1.68 1.39 1cdhA1 LYS 7 HE2 -0.10 0.01 -0.02 -0.04 2.99 2.84 1cdhA1 LYS 7 HE3 -0.64 -0.03 -0.00 -0.04 2.99 2.28 1cdhA1 LYS 8 H 0.27 0.72 0.28 -0.55 8.42 9.14 1cdhA1 LYS 8 HA 0.07 0.02 0.20 -0.75 4.32 3.85 1cdhA1 LYS 8 HB2 0.11 -0.01 -0.08 -0.04 1.87 1.85 1cdhA1 LYS 8 HB3 0.13 -0.04 0.13 -0.04 1.79 1.97 1cdhA1 LYS 8 HG2 0.04 -0.01 0.04 -0.04 1.46 1.49 1cdhA1 LYS 8 HG3 0.04 -0.06 -0.02 -0.04 1.46 1.38 1cdhA1 LYS 8 HD2 0.07 -0.02 -0.51 -0.04 1.69 1.18 1cdhA1 LYS 8 HD3 0.04 0.12 -0.09 -0.04 1.68 1.71 1cdhA1 LYS 8 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 1cdhA1 LYS 8 HE3 0.03 -0.03 -0.06 -0.04 2.99 2.88 1cdhA1 GLY 9 H 0.04 0.61 0.29 -0.55 8.43 8.82 1cdhA1 GLY 9 HA2 0.02 0.04 0.27 -0.51 4.01 3.84 1cdhA1 GLY 9 HA3 0.04 0.03 0.38 -0.51 4.01 3.94 1cdhA1 ASP 10 H 0.03 0.43 -0.13 -0.55 8.40 8.18 1cdhA1 ASP 10 HA 0.00 0.11 0.76 -0.75 4.63 4.75 1cdhA1 ASP 10 HB2 0.02 0.23 -0.08 -0.04 2.71 2.83 1cdhA1 ASP 10 HB3 -0.01 -0.04 -0.03 -0.04 2.70 2.58 1cdhA1 THR 11 H -0.02 0.17 0.20 -0.55 8.28 8.08 1cdhA1 THR 11 HA -0.03 0.43 1.04 -0.75 4.39 5.07 1cdhA1 THR 11 HB -0.03 -0.01 0.02 -0.04 4.32 4.26 1cdhA1 THR 11 HG23 -0.04 0.02 -0.32 -0.04 1.22 0.83 1cdhA1 VAL 12 H -0.07 0.60 0.31 -0.55 8.24 8.54 1cdhA1 VAL 12 HA -0.05 0.19 0.89 -0.75 4.13 4.42 1cdhA1 VAL 12 HB -0.04 -0.05 -0.18 -0.04 2.12 1.81 1cdhA1 VAL 12 HG13 -0.10 0.02 -0.19 -0.04 0.97 0.65 1cdhA1 VAL 12 HG23 -0.04 0.01 -0.10 -0.04 0.95 0.78 1cdhA1 GLU 13 H -0.05 0.25 0.05 -0.55 8.60 8.30 1cdhA1 GLU 13 HA -0.12 0.29 1.00 -0.75 4.29 4.71 1cdhA1 GLU 13 HB2 -0.05 -0.02 -0.11 -0.04 2.09 1.87 1cdhA1 GLU 13 HB3 -0.04 -0.02 0.07 -0.04 1.99 1.96 1cdhA1 GLU 13 HG2 -0.02 -0.03 -0.45 -0.04 2.34 1.79 1cdhA1 GLU 13 HG3 -0.07 0.07 -0.23 -0.04 2.34 2.07 1cdhA1 LEU 14 H -0.24 0.66 0.22 -0.55 8.37 8.47 1cdhA1 LEU 14 HA -0.01 0.04 0.62 -0.75 4.35 4.25 1cdhA1 LEU 14 HB2 -0.58 -0.02 0.11 -0.04 1.64 1.11 1cdhA1 LEU 14 HB3 0.00 0.04 -0.01 -0.04 1.64 1.63 1cdhA1 LEU 14 HG -0.34 0.06 -0.10 -0.04 1.64 1.22 1cdhA1 LEU 14 HD13 -0.38 0.01 -0.09 -0.04 0.93 0.43 1cdhA1 LEU 14 HD23 -0.06 -0.01 -0.23 -0.04 0.89 0.55 1cdhA1 THR 15 H 0.11 0.15 0.10 -0.55 8.28 8.08 1cdhA1 THR 15 HA 0.15 0.01 0.42 -0.75 4.39 4.22 1cdhA1 THR 15 HB 0.08 0.02 0.08 -0.04 4.32 4.47 1cdhA1 THR 15 HG23 0.10 -0.00 -0.21 -0.04 1.22 1.07 1cdhA1 CYS 16 H 0.22 0.19 -0.07 -0.55 8.50 8.29 1cdhA1 CYS 16 HA 0.19 0.11 0.52 -0.75 4.58 4.64 1cdhA1 CYS 16 HB2 0.50 0.11 -0.19 -0.04 2.97 3.35 1cdhA1 CYS 16 HB3 0.46 0.03 -0.01 -0.04 2.97 3.41 1cdhA1 THR 17 H 0.11 0.27 0.02 -0.55 8.28 8.13 1cdhA1 THR 17 HA 0.04 0.30 0.94 -0.75 4.39 4.92 1cdhA1 THR 17 HB 0.05 -0.01 0.14 -0.04 4.32 4.46 1cdhA1 THR 17 HG23 0.02 0.03 -0.04 -0.04 1.22 1.19 1cdhA1 ALA 18 H 0.21 0.50 0.23 -0.55 8.40 8.79 1cdhA1 ALA 18 HA 0.08 0.18 0.73 -0.75 4.34 4.58 1cdhA1 ALA 18 HB3 0.18 -0.04 0.05 -0.04 1.41 1.56 1cdhA1 SER 19 H 0.05 0.07 0.08 -0.55 8.46 8.12 1cdhA1 SER 19 HA 0.04 0.23 0.66 -0.75 4.49 4.66 1cdhA1 SER 19 HB2 0.02 -0.01 0.17 -0.04 3.95 4.09 1cdhA1 SER 19 HB3 0.02 0.07 0.04 -0.04 3.93 4.02 1cdhA1 GLN 20 H 0.08 0.12 -0.05 -0.55 8.47 8.07 1cdhA1 GLN 20 HA 0.03 0.22 0.78 -0.75 4.36 4.63 1cdhA1 GLN 20 HB2 0.05 0.11 -0.14 -0.04 2.15 2.12 1cdhA1 GLN 20 HB3 0.02 0.03 -0.01 -0.04 2.02 2.02 1cdhA1 GLN 20 HG2 0.01 0.02 -0.12 -0.04 2.40 2.27 1cdhA1 GLN 20 HG3 0.08 -0.21 0.03 -0.04 2.39 2.24 1cdhA1 GLN 20 HE21 0.14 -0.13 -0.09 -0.04 6.97 6.85 1cdhA1 GLN 20 HE22 0.14 0.14 -0.44 -0.04 7.69 7.48 1cdhA1 LYS 21 H 0.03 0.11 0.03 -0.55 8.42 8.04 1cdhA1 LYS 21 HA 0.03 0.01 0.29 -0.75 4.32 3.89 1cdhA1 LYS 21 HB2 0.03 -0.05 0.11 -0.04 1.87 1.92 1cdhA1 LYS 21 HB3 0.04 0.04 0.09 -0.04 1.79 1.91 1cdhA1 LYS 21 HG2 0.03 0.05 -0.02 -0.04 1.46 1.48 1cdhA1 LYS 21 HG3 0.02 -0.03 0.02 -0.04 1.46 1.42 1cdhA1 LYS 21 HD2 0.02 -0.05 -0.00 -0.04 1.69 1.62 1cdhA1 LYS 21 HD3 0.03 0.02 -0.03 -0.04 1.68 1.66 1cdhA1 LYS 21 HE2 0.03 0.07 -0.07 -0.04 2.99 2.99 1cdhA1 LYS 21 HE3 0.02 -0.05 -0.01 -0.04 2.99 2.91 1cdhA1 LYS 22 H 0.04 0.11 0.26 -0.55 8.42 8.27 1cdhA1 LYS 22 HA 0.05 -0.07 0.29 -0.75 4.32 3.83 1cdhA1 LYS 22 HB2 0.04 -0.08 0.15 -0.04 1.87 1.94 1cdhA1 LYS 22 HB3 0.02 0.76 0.27 -0.04 1.79 2.80 1cdhA1 LYS 22 HG2 0.02 0.05 0.16 -0.04 1.46 1.65 1cdhA1 LYS 22 HG3 0.03 -0.12 0.09 -0.04 1.46 1.41 1cdhA1 LYS 22 HD2 0.01 -0.07 0.04 -0.04 1.69 1.63 1cdhA1 LYS 22 HD3 0.01 -0.04 0.07 -0.04 1.68 1.68 1cdhA1 LYS 22 HE2 -0.00 -0.09 0.06 -0.04 2.99 2.93 1cdhA1 LYS 22 HE3 -0.00 0.38 0.24 -0.04 2.99 3.57 1cdhA1 SER 23 H 0.17 -0.07 0.03 -0.55 8.46 8.04 1cdhA1 SER 23 HA 0.48 -0.11 0.37 -0.75 4.49 4.49 1cdhA1 SER 23 HB2 0.35 -0.28 -0.50 -0.04 3.95 3.48 1cdhA1 SER 23 HB3 0.18 0.17 -0.50 -0.04 3.93 3.74 1cdhA1 ILE 24 H 0.14 0.13 0.09 -0.55 8.25 8.06 1cdhA1 ILE 24 HA 0.06 0.22 0.77 -0.75 4.18 4.48 1cdhA1 ILE 24 HB -0.03 -0.04 -0.05 -0.04 1.89 1.73 1cdhA1 ILE 24 HG12 0.09 0.39 -1.10 -0.04 1.49 0.83 1cdhA1 ILE 24 HG13 0.07 -0.19 -0.36 -0.04 1.21 0.69 1cdhA1 ILE 24 HG23 0.01 -0.02 0.09 -0.04 0.93 0.96 1cdhA1 ILE 24 HD13 0.03 -0.06 -0.04 -0.04 0.88 0.77 1cdhA1 GLN 25 H -0.03 0.11 0.14 -0.55 8.47 8.14 1cdhA1 GLN 25 HA -0.11 0.02 0.47 -0.75 4.36 3.99 1cdhA1 GLN 25 HB2 -0.07 -0.03 0.20 -0.04 2.15 2.21 1cdhA1 GLN 25 HB3 -0.14 -0.04 0.07 -0.04 2.02 1.86 1cdhA1 GLN 25 HG2 -0.13 -0.02 0.01 -0.04 2.40 2.22 1cdhA1 GLN 25 HG3 -0.21 0.09 0.06 -0.04 2.39 2.29 1cdhA1 GLN 25 HE21 -0.03 -0.09 0.09 -0.04 6.97 6.90 1cdhA1 GLN 25 HE22 -0.07 0.01 0.04 -0.04 7.69 7.63 1cdhA1 PHE 26 H -0.28 0.21 0.38 -0.55 8.34 8.10 1cdhA1 PHE 26 HA -0.54 0.29 0.94 -0.75 4.62 4.56 1cdhA1 PHE 26 HB2 -0.73 0.03 0.17 -0.04 3.15 2.59 1cdhA1 PHE 26 HB3 -0.99 0.04 -0.11 -0.04 3.06 1.97 1cdhA1 PHE 26 HD2 -0.47 0.01 -0.09 -0.04 7.28 6.69 1cdhA1 PHE 26 HE2 -0.56 0.04 -0.22 -0.04 7.38 6.61 1cdhA1 PHE 26 HZ -0.05 -0.00 -0.25 -0.04 7.32 6.98 1cdhA1 HIS 27 H -0.30 0.48 0.38 -0.55 8.41 8.42 1cdhA1 HIS 27 HA -0.79 0.06 0.67 -0.75 4.63 3.81 1cdhA1 HIS 27 HB2 -0.18 0.10 0.14 -0.04 3.26 3.29 1cdhA1 HIS 27 HB3 -0.36 -0.01 0.27 -0.04 3.20 3.05 1cdhA1 HIS 27 HD2 -0.14 -0.02 -0.11 -0.04 6.97 6.66 1cdhA1 HIS 27 HE1 -0.13 -0.01 -0.08 -0.04 7.75 7.49 1cdhA1 TRP 28 H 0.26 0.63 0.42 -0.55 7.97 8.74 1cdhA1 TRP 28 HA 0.11 0.42 1.05 -0.75 4.62 5.46 1cdhA1 TRP 28 HB2 0.08 -0.09 0.18 -0.04 3.23 3.36 1cdhA1 TRP 28 HB3 0.13 0.03 0.02 -0.04 3.23 3.37 1cdhA1 TRP 28 HD1 0.39 -0.05 -0.16 -0.04 7.22 7.35 1cdhA1 TRP 28 HE1 0.31 0.28 -0.20 -0.04 10.20 10.55 1cdhA1 TRP 28 HE3 0.20 0.01 -0.16 -0.04 7.59 7.60 1cdhA1 TRP 28 HZ2 0.12 0.05 -0.26 -0.04 7.44 7.31 1cdhA1 TRP 28 HZ3 0.14 -0.01 -0.22 -0.04 7.13 7.00 1cdhA1 TRP 28 HH2 0.08 0.09 -0.31 -0.04 7.19 7.01 1cdhA1 LYS 29 H 0.12 0.64 0.41 -0.55 8.42 9.04 1cdhA1 LYS 29 HA 0.01 0.28 0.92 -0.75 4.32 4.78 1cdhA1 LYS 29 HB2 -0.07 -0.04 -0.03 -0.04 1.87 1.69 1cdhA1 LYS 29 HB3 -0.08 -0.02 -0.04 -0.04 1.79 1.61 1cdhA1 LYS 29 HG2 -0.31 0.01 -0.34 -0.04 1.46 0.78 1cdhA1 LYS 29 HG3 -0.51 -0.03 -0.32 -0.04 1.46 0.56 1cdhA1 LYS 29 HD2 -0.12 -0.01 -0.13 -0.04 1.69 1.38 1cdhA1 LYS 29 HD3 -0.11 -0.03 -0.11 -0.04 1.68 1.39 1cdhA1 LYS 29 HE2 -0.19 -0.02 -0.11 -0.04 2.99 2.63 1cdhA1 LYS 29 HE3 -0.07 -0.01 -0.07 -0.04 2.99 2.80 1cdhA1 ASN 30 H -0.01 0.29 0.24 -0.55 8.53 8.50 1cdhA1 ASN 30 HA -0.23 0.30 0.90 -0.75 4.76 4.97 1cdhA1 ASN 30 HB2 -0.25 0.07 0.14 -0.04 2.88 2.80 1cdhA1 ASN 30 HB3 -0.04 0.03 -0.01 -0.04 2.79 2.74 1cdhA1 ASN 30 HD21 -0.02 0.02 -0.02 -0.04 7.03 6.97 1cdhA1 ASN 30 HD22 0.00 0.02 -0.02 -0.04 7.74 7.70 1cdhA1 SER 31 H -0.18 0.41 0.28 -0.55 8.46 8.42 1cdhA1 SER 31 HA -0.06 0.07 0.36 -0.75 4.49 4.11 1cdhA1 SER 31 HB2 -0.05 0.03 0.10 -0.04 3.95 3.99 1cdhA1 SER 31 HB3 -0.08 0.01 0.22 -0.04 3.93 4.04 1cdhA1 ASN 32 H -0.07 0.00 -0.57 -0.55 8.53 7.35 1cdhA1 ASN 32 HA -0.04 0.14 0.46 -0.75 4.76 4.57 1cdhA1 ASN 32 HB2 -0.05 -0.06 0.02 -0.04 2.88 2.76 1cdhA1 ASN 32 HB3 -0.03 0.02 0.13 -0.04 2.79 2.87 1cdhA1 ASN 32 HD21 -0.03 0.03 0.01 -0.04 7.03 7.00 1cdhA1 ASN 32 HD22 -0.03 -0.01 0.02 -0.04 7.74 7.68 1cdhA1 GLN 33 H -0.05 0.46 -0.42 -0.55 8.47 7.91 1cdhA1 GLN 33 HA -0.07 0.04 0.23 -0.75 4.36 3.81 1cdhA1 GLN 33 HB2 -0.04 0.02 -0.36 -0.04 2.15 1.73 1cdhA1 GLN 33 HB3 -0.05 -0.02 0.16 -0.04 2.02 2.07 1cdhA1 GLN 33 HG2 -0.04 -0.01 -0.03 -0.04 2.40 2.28 1cdhA1 GLN 33 HG3 -0.05 -0.03 0.01 -0.04 2.39 2.28 1cdhA1 GLN 33 HE21 -0.03 0.00 -0.05 -0.04 6.97 6.85 1cdhA1 GLN 33 HE22 -0.04 -0.03 -0.04 -0.04 7.69 7.55 1cdhA1 ILE 34 H -0.04 -0.03 -0.45 -0.55 8.25 7.18 1cdhA1 ILE 34 HA -0.04 0.13 0.63 -0.75 4.18 4.14 1cdhA1 ILE 34 HB -0.01 -0.14 0.00 -0.04 1.89 1.70 1cdhA1 ILE 34 HG12 -0.02 0.04 -0.00 -0.04 1.49 1.47 1cdhA1 ILE 34 HG13 -0.03 0.26 -0.18 -0.04 1.21 1.21 1cdhA1 ILE 34 HG23 -0.01 0.03 -0.06 -0.04 0.93 0.86 1cdhA1 ILE 34 HD13 -0.02 -0.03 -0.01 -0.04 0.88 0.78 1cdhA1 LYS 35 H -0.05 0.17 0.13 -0.55 8.42 8.11 1cdhA1 LYS 35 HA -0.10 0.16 0.61 -0.75 4.32 4.23 1cdhA1 LYS 35 HB2 -0.09 0.02 0.08 -0.04 1.87 1.85 1cdhA1 LYS 35 HB3 -0.05 -0.05 -0.07 -0.04 1.79 1.59 1cdhA1 LYS 35 HG2 -0.11 0.03 -0.04 -0.04 1.46 1.30 1cdhA1 LYS 35 HG3 -0.28 0.02 -0.09 -0.04 1.46 1.08 1cdhA1 LYS 35 HD2 -0.05 -0.02 -0.11 -0.04 1.69 1.47 1cdhA1 LYS 35 HD3 -0.04 -0.01 -0.22 -0.04 1.68 1.37 1cdhA1 LYS 35 HE2 0.06 0.01 -0.10 -0.04 2.99 2.92 1cdhA1 LYS 35 HE3 -0.01 0.02 -0.09 -0.04 2.99 2.87 1cdhA1 ILE 36 H 0.05 0.71 0.44 -0.55 8.25 8.90 1cdhA1 ILE 36 HA 0.05 0.08 0.77 -0.75 4.18 4.33 1cdhA1 ILE 36 HB 0.21 0.08 0.01 -0.04 1.89 2.15 1cdhA1 ILE 36 HG12 0.11 -0.09 -0.17 -0.04 1.49 1.30 1cdhA1 ILE 36 HG13 0.13 0.07 -0.21 -0.04 1.21 1.17 1cdhA1 ILE 36 HG23 0.06 -0.02 -0.16 -0.04 0.93 0.77 1cdhA1 ILE 36 HD13 0.36 -0.00 -0.17 -0.04 0.88 1.03 1cdhA1 LEU 37 H 0.10 0.35 0.34 -0.55 8.37 8.61 1cdhA1 LEU 37 HA 0.03 0.36 0.63 -0.75 4.35 4.62 1cdhA1 LEU 37 HB2 0.09 0.04 0.10 -0.04 1.64 1.83 1cdhA1 LEU 37 HB3 0.08 0.07 -0.57 -0.04 1.64 1.18 1cdhA1 LEU 37 HG 0.23 0.01 -0.19 -0.04 1.64 1.65 1cdhA1 LEU 37 HD13 0.12 0.01 -0.30 -0.04 0.93 0.72 1cdhA1 LEU 37 HD23 0.09 -0.01 -0.09 -0.04 0.89 0.85 1cdhA1 GLY 38 H -0.05 0.58 0.34 -0.55 8.43 8.75 1cdhA1 GLY 38 HA2 -0.93 0.09 0.57 -0.51 4.01 3.24 1cdhA1 GLY 38 HA3 -0.29 0.05 0.49 -0.51 4.01 3.75 1cdhA1 ASN 39 H -0.52 0.35 0.28 -0.55 8.53 8.09 1cdhA1 ASN 39 HA 0.10 0.27 0.93 -0.75 4.76 5.30 1cdhA1 ASN 39 HB2 0.18 0.15 -0.14 -0.04 2.88 3.04 1cdhA1 ASN 39 HB3 -0.50 -0.04 -0.07 -0.04 2.79 2.13 1cdhA1 ASN 39 HD21 0.03 -0.12 -0.16 -0.04 7.03 6.74 1cdhA1 ASN 39 HD22 0.15 0.21 -0.47 -0.04 7.74 7.60 1cdhA1 GLN 40 H 0.17 0.28 -0.21 -0.55 8.47 8.16 1cdhA1 GLN 40 HA 0.04 0.13 0.61 -0.75 4.36 4.39 1cdhA1 GLN 40 HB2 0.02 0.03 -0.11 -0.04 2.15 2.05 1cdhA1 GLN 40 HB3 0.14 -0.08 0.08 -0.04 2.02 2.11 1cdhA1 GLN 40 HG2 0.08 0.00 -0.10 -0.04 2.40 2.34 1cdhA1 GLN 40 HG3 0.01 0.05 -0.04 -0.04 2.39 2.36 1cdhA1 GLN 40 HE21 -0.09 0.03 -0.03 -0.04 6.97 6.84 1cdhA1 GLN 40 HE22 0.13 -0.01 -0.05 -0.04 7.69 7.72 1cdhA1 GLY 41 H 0.06 0.24 -0.03 -0.55 8.43 8.16 1cdhA1 GLY 41 HA2 0.08 0.05 0.37 -0.51 4.01 4.01 1cdhA1 GLY 41 HA3 0.12 0.04 0.48 -0.51 4.01 4.15 1cdhA1 SER 42 H 0.20 0.23 0.40 -0.55 8.46 8.74 1cdhA1 SER 42 HA 0.31 0.22 0.81 -0.75 4.49 5.08 1cdhA1 SER 42 HB2 0.10 0.02 0.04 -0.04 3.95 4.06 1cdhA1 SER 42 HB3 0.09 0.00 -0.13 -0.04 3.93 3.85 1cdhA1 PHE 43 H 0.36 0.30 0.20 -0.55 8.34 8.65 1cdhA1 PHE 43 HA 0.15 0.12 0.56 -0.75 4.62 4.69 1cdhA1 PHE 43 HB2 0.10 0.15 0.21 -0.04 3.15 3.57 1cdhA1 PHE 43 HB3 0.11 -0.01 0.07 -0.04 3.06 3.19 1cdhA1 PHE 43 HD2 0.06 0.01 0.09 -0.04 7.28 7.40 1cdhA1 PHE 43 HE2 0.03 0.01 0.03 -0.04 7.38 7.41 1cdhA1 PHE 43 HZ 0.03 0.00 0.02 -0.04 7.32 7.33 1cdhA1 LEU 44 H 0.42 0.23 0.18 -0.55 8.37 8.66 1cdhA1 LEU 44 HA 0.35 0.24 1.03 -0.75 4.35 5.22 1cdhA1 LEU 44 HB2 0.48 0.01 -0.11 -0.04 1.64 1.98 1cdhA1 LEU 44 HB3 0.25 -0.02 0.11 -0.04 1.64 1.94 1cdhA1 LEU 44 HG 0.21 0.02 -0.26 -0.04 1.64 1.58 1cdhA1 LEU 44 HD13 0.58 0.07 -0.06 -0.04 0.93 1.47 1cdhA1 LEU 44 HD23 0.22 -0.01 -0.06 -0.04 0.89 0.99 1cdhA1 THR 45 H 0.09 0.56 0.20 -0.55 8.28 8.58 1cdhA1 THR 45 HA -0.01 0.20 1.03 -0.75 4.39 4.85 1cdhA1 THR 45 HB -0.04 0.06 -0.19 -0.04 4.32 4.11 1cdhA1 THR 45 HG23 -0.08 -0.02 -0.20 -0.04 1.22 0.87 1cdhA1 LYS 46 H 0.01 0.24 0.16 -0.55 8.42 8.28 1cdhA1 LYS 46 HA 0.03 0.12 0.89 -0.75 4.32 4.60 1cdhA1 LYS 46 HB2 0.02 0.00 0.12 -0.04 1.87 1.98 1cdhA1 LYS 46 HB3 0.03 0.19 0.20 -0.04 1.79 2.17 1cdhA1 LYS 46 HG2 0.07 -0.13 -0.20 -0.04 1.46 1.16 1cdhA1 LYS 46 HG3 0.04 -0.05 0.04 -0.04 1.46 1.45 1cdhA1 LYS 46 HD2 0.03 0.05 0.04 -0.04 1.69 1.77 1cdhA1 LYS 46 HD3 0.06 -0.09 -0.08 -0.04 1.68 1.53 1cdhA1 LYS 46 HE2 0.04 -0.16 0.07 -0.04 2.99 2.90 1cdhA1 LYS 46 HE3 0.02 0.17 0.18 -0.04 2.99 3.32 1cdhA1 GLY 47 H 0.01 0.15 -0.16 -0.55 8.43 7.87 1cdhA1 GLY 47 HA2 -0.01 0.08 0.48 -0.51 4.01 4.05 1cdhA1 GLY 47 HA3 -0.01 0.06 0.21 -0.51 4.01 3.76 1cdhA1 PRO 48 HA 0.00 0.10 0.58 -0.51 4.44 4.61 1cdhA1 PRO 48 HB2 -0.00 0.00 0.20 -0.04 2.28 2.44 1cdhA1 PRO 48 HB3 -0.00 0.02 0.12 -0.04 2.02 2.12 1cdhA1 PRO 48 HG2 -0.01 0.02 0.12 -0.04 2.03 2.12 1cdhA1 PRO 48 HG3 -0.01 0.04 0.10 -0.04 2.03 2.12 1cdhA1 PRO 48 HD2 -0.01 0.11 0.12 -0.04 3.68 3.85 1cdhA1 PRO 48 HD3 -0.01 0.09 0.20 -0.04 3.65 3.88 1cdhA1 SER 49 H 0.01 0.34 0.27 -0.55 8.46 8.53 1cdhA1 SER 49 HA 0.01 0.16 0.64 -0.75 4.49 4.55 1cdhA1 SER 49 HB2 0.04 -0.21 0.05 -0.04 3.95 3.79 1cdhA1 SER 49 HB3 0.03 0.18 -0.03 -0.04 3.93 4.07 1cdhA1 LYS 50 H 0.02 0.22 0.11 -0.55 8.42 8.23 1cdhA1 LYS 50 HA 0.01 0.15 0.51 -0.75 4.32 4.24 1cdhA1 LYS 50 HB2 0.02 0.02 0.07 -0.04 1.87 1.95 1cdhA1 LYS 50 HB3 0.01 0.04 0.08 -0.04 1.79 1.88 1cdhA1 LYS 50 HG2 0.01 0.03 0.02 -0.04 1.46 1.48 1cdhA1 LYS 50 HG3 0.01 -0.00 -0.03 -0.04 1.46 1.39 1cdhA1 LYS 50 HD2 0.00 0.03 0.00 -0.04 1.69 1.68 1cdhA1 LYS 50 HD3 0.01 -0.03 0.03 -0.04 1.68 1.65 1cdhA1 LYS 50 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 1cdhA1 LYS 50 HE3 0.00 0.03 0.01 -0.04 2.99 2.98 1cdhA1 LEU 51 H 0.03 0.04 -0.29 -0.55 8.37 7.61 1cdhA1 LEU 51 HA 0.01 0.16 0.52 -0.75 4.35 4.29 1cdhA1 LEU 51 HB2 0.05 -0.01 -0.04 -0.04 1.64 1.60 1cdhA1 LEU 51 HB3 0.01 0.06 0.03 -0.04 1.64 1.70 1cdhA1 LEU 51 HG 0.06 -0.06 -0.17 -0.04 1.64 1.42 1cdhA1 LEU 51 HD13 0.19 0.01 -0.07 -0.04 0.93 1.03 1cdhA1 LEU 51 HD23 0.01 0.03 -0.07 -0.04 0.89 0.82 1cdhA1 ASN 52 H 0.01 0.26 -0.55 -0.55 8.53 7.71 1cdhA1 ASN 52 HA 0.01 0.14 0.40 -0.75 4.76 4.56 1cdhA1 ASN 52 HB2 0.01 -0.09 0.28 -0.04 2.88 3.04 1cdhA1 ASN 52 HB3 0.01 -0.02 0.12 -0.04 2.79 2.85 1cdhA1 ASN 52 HD21 0.01 -0.03 -0.08 -0.04 7.03 6.88 1cdhA1 ASN 52 HD22 0.01 0.66 -0.02 -0.04 7.74 8.35 1cdhA1 ASP 53 H 0.01 0.11 -0.16 -0.55 8.40 7.81 1cdhA1 ASP 53 HA 0.01 0.24 0.75 -0.75 4.63 4.88 1cdhA1 ASP 53 HB2 0.00 0.02 0.09 -0.04 2.71 2.78 1cdhA1 ASP 53 HB3 0.01 0.01 0.03 -0.04 2.70 2.71 1cdhA1 ARG 54 H -0.00 0.17 -0.34 -0.55 8.46 7.74 1cdhA1 ARG 54 HA -0.01 0.14 0.74 -0.75 4.34 4.46 1cdhA1 ARG 54 HB2 -0.01 0.03 -0.11 -0.04 1.90 1.76 1cdhA1 ARG 54 HB3 -0.02 0.07 -0.00 -0.04 1.80 1.81 1cdhA1 ARG 54 HG2 -0.00 0.01 -0.23 -0.04 1.67 1.40 1cdhA1 ARG 54 HG3 -0.00 -0.10 -0.13 -0.04 1.67 1.40 1cdhA1 ARG 54 HD2 -0.01 0.19 -0.10 -0.04 3.22 3.26 1cdhA1 ARG 54 HD3 -0.00 -0.04 -0.07 -0.04 3.22 3.07 1cdhA1 ALA 55 H -0.01 0.17 -0.09 -0.55 8.40 7.93 1cdhA1 ALA 55 HA -0.06 0.31 0.96 -0.75 4.34 4.79 1cdhA1 ALA 55 HB3 -0.02 -0.02 0.09 -0.04 1.41 1.42 1cdhA1 ASP 56 H -0.05 0.60 0.38 -0.55 8.40 8.77 1cdhA1 ASP 56 HA 0.06 0.08 0.46 -0.75 4.63 4.47 1cdhA1 ASP 56 HB2 0.01 0.13 -0.50 -0.04 2.71 2.31 1cdhA1 ASP 56 HB3 0.00 -0.05 -0.14 -0.04 2.70 2.47 1cdhA1 SER 57 H 0.10 0.30 0.22 -0.55 8.46 8.53 1cdhA1 SER 57 HA 0.11 0.23 0.47 -0.75 4.49 4.54 1cdhA1 SER 57 HB2 0.41 0.09 -0.12 -0.04 3.95 4.28 1cdhA1 SER 57 HB3 0.54 -0.08 -0.13 -0.04 3.93 4.22 1cdhA1 ARG 58 H 0.17 0.32 -0.02 -0.55 8.46 8.39 1cdhA1 ARG 58 HA -0.07 0.10 0.72 -0.75 4.34 4.34 1cdhA1 ARG 58 HB2 -0.02 0.08 -0.08 -0.04 1.90 1.83 1cdhA1 ARG 58 HB3 -0.00 0.03 0.14 -0.04 1.80 1.93 1cdhA1 ARG 58 HG2 -0.09 -0.11 -0.04 -0.04 1.67 1.39 1cdhA1 ARG 58 HG3 -0.07 0.04 0.01 -0.04 1.67 1.61 1cdhA1 ARG 58 HD2 -0.03 0.01 -0.03 -0.04 3.22 3.13 1cdhA1 ARG 58 HD3 -0.04 0.03 -0.04 -0.04 3.22 3.12 1cdhA1 ARG 59 H -0.24 0.28 -0.02 -0.55 8.46 7.92 1cdhA1 ARG 59 HA -1.84 0.11 0.38 -0.75 4.34 2.23 1cdhA1 ARG 59 HB2 -0.46 0.03 0.04 -0.04 1.90 1.46 1cdhA1 ARG 59 HB3 -0.42 0.02 0.02 -0.04 1.80 1.37 1cdhA1 ARG 59 HG2 -0.70 0.01 -0.03 -0.04 1.67 0.91 1cdhA1 ARG 59 HG3 -2.73 -0.02 0.15 -0.04 1.67 -0.98 1cdhA1 ARG 59 HD2 -0.23 0.23 -0.03 -0.04 3.22 3.16 1cdhA1 ARG 59 HD3 -0.20 -0.06 -0.08 -0.04 3.22 2.83 1cdhA1 SER 60 H -0.31 0.09 -0.31 -0.55 8.46 7.38 1cdhA1 SER 60 HA -0.24 0.18 0.62 -0.75 4.49 4.30 1cdhA1 SER 60 HB2 -0.12 0.05 0.11 -0.04 3.95 3.96 1cdhA1 SER 60 HB3 -0.16 0.03 0.03 -0.04 3.93 3.80 1cdhA1 LEU 61 H -0.30 0.40 -0.19 -0.55 8.37 7.74 1cdhA1 LEU 61 HA -0.09 0.16 0.78 -0.75 4.35 4.45 1cdhA1 LEU 61 HB2 -0.07 0.21 0.15 -0.04 1.64 1.89 1cdhA1 LEU 61 HB3 -0.05 0.05 0.02 -0.04 1.64 1.62 1cdhA1 LEU 61 HG -0.07 -0.04 -0.08 -0.04 1.64 1.41 1cdhA1 LEU 61 HD13 -0.02 -0.01 -0.03 -0.04 0.93 0.83 1cdhA1 LEU 61 HD23 -0.05 0.01 0.03 -0.04 0.89 0.83 1cdhA1 TRP 62 H -0.16 0.18 -0.11 -0.55 7.97 7.33 1cdhA1 TRP 62 HA -0.61 0.10 0.41 -0.75 4.62 3.78 1cdhA1 TRP 62 HB2 0.04 0.11 0.03 -0.04 3.23 3.36 1cdhA1 TRP 62 HB3 0.16 -0.04 0.03 -0.04 3.23 3.33 1cdhA1 TRP 62 HD1 -0.17 0.31 0.13 -0.04 7.22 7.46 1cdhA1 TRP 62 HE1 0.11 -0.07 -0.17 -0.04 10.20 10.03 1cdhA1 TRP 62 HE3 0.17 0.02 -0.03 -0.04 7.59 7.70 1cdhA1 TRP 62 HZ2 0.31 -0.06 -0.15 -0.04 7.44 7.50 1cdhA1 TRP 62 HZ3 0.20 0.10 -0.16 -0.04 7.13 7.23 1cdhA1 TRP 62 HH2 0.24 0.05 -0.19 -0.04 7.19 7.25 1cdhA1 ASP 63 H 0.03 0.15 -0.46 -0.55 8.40 7.57 1cdhA1 ASP 63 HA 0.08 0.19 0.15 -0.75 4.63 4.29 1cdhA1 ASP 63 HB2 -0.02 0.07 -0.09 -0.04 2.71 2.63 1cdhA1 ASP 63 HB3 0.00 0.01 -0.08 -0.04 2.70 2.59 1cdhA1 GLN 64 H -0.07 0.48 -0.64 -0.55 8.47 7.69 1cdhA1 GLN 64 HA -0.04 0.17 0.80 -0.75 4.36 4.54 1cdhA1 GLN 64 HB2 -0.08 0.06 0.08 -0.04 2.15 2.17 1cdhA1 GLN 64 HB3 -0.05 -0.02 0.16 -0.04 2.02 2.07 1cdhA1 GLN 64 HG2 -0.03 0.04 -0.08 -0.04 2.40 2.28 1cdhA1 GLN 64 HG3 -0.05 -0.03 -0.05 -0.04 2.39 2.22 1cdhA1 GLN 64 HE21 -0.04 -0.03 -0.00 -0.04 6.97 6.86 1cdhA1 GLN 64 HE22 -0.05 0.07 0.03 -0.04 7.69 7.70 1cdhA1 GLY 65 H -0.16 0.48 -0.42 -0.55 8.43 7.78 1cdhA1 GLY 65 HA2 -0.31 -0.08 0.31 -0.51 4.01 3.42 1cdhA1 GLY 65 HA3 -0.10 0.12 0.48 -0.51 4.01 3.99 1cdhA1 ASN 66 H -0.47 0.40 -0.05 -0.55 8.53 7.86 1cdhA1 ASN 66 HA -0.27 0.31 1.03 -0.75 4.76 5.07 1cdhA1 ASN 66 HB2 -0.14 0.05 -0.01 -0.04 2.88 2.73 1cdhA1 ASN 66 HB3 -0.07 -0.07 -0.16 -0.04 2.79 2.44 1cdhA1 ASN 66 HD21 -0.03 -0.02 -0.08 -0.04 7.03 6.86 1cdhA1 ASN 66 HD22 -0.08 0.10 -0.24 -0.04 7.74 7.48 1cdhA1 PHE 67 H 0.14 0.73 0.14 -0.55 8.34 8.80 1cdhA1 PHE 67 HA 0.07 0.13 0.73 -0.75 4.62 4.79 1cdhA1 PHE 67 HB2 -0.26 -0.02 0.04 -0.04 3.15 2.86 1cdhA1 PHE 67 HB3 -1.64 0.01 -0.06 -0.04 3.06 1.33 1cdhA1 PHE 67 HD2 -0.79 0.03 -0.21 -0.04 7.28 6.27 1cdhA1 PHE 67 HE2 -0.13 -0.05 -0.04 -0.04 7.38 7.12 1cdhA1 PHE 67 HZ -0.06 -0.10 -0.02 -0.04 7.32 7.10 1cdhA1 PRO 68 HA 0.17 0.21 0.51 -0.51 4.44 4.82 1cdhA1 PRO 68 HB2 0.01 0.02 -0.25 -0.04 2.28 2.02 1cdhA1 PRO 68 HB3 0.04 0.03 -0.06 -0.04 2.02 1.99 1cdhA1 PRO 68 HG2 0.12 -0.32 0.07 -0.04 2.03 1.85 1cdhA1 PRO 68 HG3 0.05 0.06 -0.02 -0.04 2.03 2.08 1cdhA1 PRO 68 HD2 0.29 0.16 0.10 -0.04 3.68 4.20 1cdhA1 PRO 68 HD3 0.10 0.09 -0.34 -0.04 3.65 3.47 1cdhA1 LEU 69 H -0.44 0.63 0.28 -0.55 8.37 8.29 1cdhA1 LEU 69 HA -0.46 0.23 0.91 -0.75 4.35 4.28 1cdhA1 LEU 69 HB2 -2.87 0.00 0.01 -0.04 1.64 -1.26 1cdhA1 LEU 69 HB3 -1.20 -0.10 0.13 -0.04 1.64 0.43 1cdhA1 LEU 69 HG -0.68 -0.05 -0.02 -0.04 1.64 0.85 1cdhA1 LEU 69 HD13 -0.64 -0.03 -0.12 -0.04 0.93 0.11 1cdhA1 LEU 69 HD23 -0.29 0.04 -0.07 -0.04 0.89 0.53 1cdhA1 ILE 70 H -0.15 0.81 0.22 -0.55 8.25 8.58 1cdhA1 ILE 70 HA -0.14 0.17 0.86 -0.75 4.18 4.32 1cdhA1 ILE 70 HB -0.05 -0.08 -0.20 -0.04 1.89 1.53 1cdhA1 ILE 70 HG12 -0.02 -0.02 -0.34 -0.04 1.49 1.07 1cdhA1 ILE 70 HG13 -0.04 0.01 -0.19 -0.04 1.21 0.95 1cdhA1 ILE 70 HG23 -0.05 0.01 -0.25 -0.04 0.93 0.59 1cdhA1 ILE 70 HD13 -0.05 0.02 -0.46 -0.04 0.88 0.36 1cdhA1 ILE 71 H -0.12 0.61 0.24 -0.55 8.25 8.43 1cdhA1 ILE 71 HA -0.10 0.37 1.00 -0.75 4.18 4.70 1cdhA1 ILE 71 HB -0.14 -0.11 0.12 -0.04 1.89 1.72 1cdhA1 ILE 71 HG12 -0.23 0.03 -0.12 -0.04 1.49 1.13 1cdhA1 ILE 71 HG13 -0.29 -0.08 -0.62 -0.04 1.21 0.18 1cdhA1 ILE 71 HG23 -0.07 0.04 -0.16 -0.04 0.93 0.70 1cdhA1 ILE 71 HD13 -0.45 -0.01 -0.13 -0.04 0.88 0.24 1cdhA1 LYS 72 H -0.04 0.67 0.20 -0.55 8.42 8.70 1cdhA1 LYS 72 HA -0.03 -0.01 0.42 -0.75 4.32 3.94 1cdhA1 LYS 72 HB2 -0.02 0.06 0.01 -0.04 1.87 1.88 1cdhA1 LYS 72 HB3 -0.01 -0.11 0.10 -0.04 1.79 1.73 1cdhA1 LYS 72 HG2 -0.02 -0.01 -0.04 -0.04 1.46 1.35 1cdhA1 LYS 72 HG3 -0.03 -0.08 -0.12 -0.04 1.46 1.18 1cdhA1 LYS 72 HD2 -0.03 0.18 -0.27 -0.04 1.69 1.53 1cdhA1 LYS 72 HD3 -0.01 0.04 -0.06 -0.04 1.68 1.60 1cdhA1 LYS 72 HE2 -0.01 0.05 -0.22 -0.04 2.99 2.77 1cdhA1 LYS 72 HE3 -0.01 -0.01 -0.09 -0.04 2.99 2.83 1cdhA1 ASN 73 H -0.01 0.09 -0.03 -0.55 8.53 8.04 1cdhA1 ASN 73 HA 0.00 0.05 0.14 -0.75 4.76 4.20 1cdhA1 ASN 73 HB2 -0.00 -0.02 0.01 -0.04 2.88 2.83 1cdhA1 ASN 73 HB3 -0.00 0.03 -0.04 -0.04 2.79 2.74 1cdhA1 ASN 73 HD21 0.01 -0.02 -0.03 -0.04 7.03 6.94 1cdhA1 ASN 73 HD22 0.00 0.00 0.02 -0.04 7.74 7.72 1cdhA1 LEU 74 H -0.00 0.43 -0.16 -0.55 8.37 8.09 1cdhA1 LEU 74 HA -0.01 -0.02 0.39 -0.75 4.35 3.96 1cdhA1 LEU 74 HB2 -0.01 0.82 0.18 -0.04 1.64 2.58 1cdhA1 LEU 74 HB3 0.01 -0.12 -0.02 -0.04 1.64 1.47 1cdhA1 LEU 74 HG -0.01 -0.07 -0.21 -0.04 1.64 1.31 1cdhA1 LEU 74 HD13 -0.04 0.03 -0.10 -0.04 0.93 0.78 1cdhA1 LEU 74 HD23 -0.02 -0.03 -0.20 -0.04 0.89 0.59 1cdhA1 LYS 75 H 0.00 0.26 0.18 -0.55 8.42 8.31 1cdhA1 LYS 75 HA 0.01 0.15 0.78 -0.75 4.32 4.50 1cdhA1 LYS 75 HB2 0.01 -0.07 0.00 -0.04 1.87 1.78 1cdhA1 LYS 75 HB3 0.01 -0.05 0.09 -0.04 1.79 1.80 1cdhA1 LYS 75 HG2 0.01 0.12 -0.13 -0.04 1.46 1.41 1cdhA1 LYS 75 HG3 0.01 0.11 0.01 -0.04 1.46 1.54 1cdhA1 LYS 75 HD2 0.01 -0.00 -0.03 -0.04 1.69 1.62 1cdhA1 LYS 75 HD3 0.01 -0.05 0.00 -0.04 1.68 1.59 1cdhA1 LYS 75 HE2 0.01 0.07 -0.01 -0.04 2.99 3.01 1cdhA1 LYS 75 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 1cdhA1 ILE 76 H 0.01 0.22 0.07 -0.55 8.25 8.00 1cdhA1 ILE 76 HA -0.04 0.09 0.27 -0.75 4.18 3.75 1cdhA1 ILE 76 HB -0.04 0.28 -0.06 -0.04 1.89 2.03 1cdhA1 ILE 76 HG12 -0.01 0.03 -0.54 -0.04 1.49 0.92 1cdhA1 ILE 76 HG13 -0.01 0.07 -0.36 -0.04 1.21 0.87 1cdhA1 ILE 76 HG23 0.02 -0.02 -0.16 -0.04 0.93 0.74 1cdhA1 ILE 76 HD13 0.01 -0.02 -0.09 -0.04 0.88 0.74 1cdhA1 GLU 77 H 0.00 -0.02 -0.40 -0.55 8.60 7.63 1cdhA1 GLU 77 HA -0.00 0.15 0.38 -0.75 4.29 4.07 1cdhA1 GLU 77 HB2 0.01 0.01 -0.08 -0.04 2.09 1.99 1cdhA1 GLU 77 HB3 0.01 0.05 0.07 -0.04 1.99 2.07 1cdhA1 GLU 77 HG2 0.00 0.05 0.01 -0.04 2.34 2.36 1cdhA1 GLU 77 HG3 0.00 -0.02 -0.04 -0.04 2.34 2.25 1cdhA1 ASP 78 H 0.01 0.40 -0.49 -0.55 8.40 7.77 1cdhA1 ASP 78 HA 0.08 0.11 0.45 -0.75 4.63 4.51 1cdhA1 ASP 78 HB2 0.04 0.02 -0.11 -0.04 2.71 2.62 1cdhA1 ASP 78 HB3 0.11 -0.02 0.04 -0.04 2.70 2.80 1cdhA1 SER 79 H -0.00 0.16 -0.48 -0.55 8.46 7.60 1cdhA1 SER 79 HA 0.02 0.33 0.47 -0.75 4.49 4.56 1cdhA1 SER 79 HB2 -0.04 0.01 0.07 -0.04 3.95 3.95 1cdhA1 SER 79 HB3 -0.07 -0.06 0.22 -0.04 3.93 3.98 1cdhA1 ASP 80 H 0.06 0.39 0.37 -0.55 8.40 8.67 1cdhA1 ASP 80 HA -0.06 -0.03 0.47 -0.75 4.63 4.26 1cdhA1 ASP 80 HB2 -0.06 0.66 -0.25 -0.04 2.71 3.02 1cdhA1 ASP 80 HB3 -0.22 0.06 -0.39 -0.04 2.70 2.11 1cdhA1 THR 81 H -0.12 0.09 0.22 -0.55 8.28 7.92 1cdhA1 THR 81 HA 0.04 0.24 0.87 -0.75 4.39 4.79 1cdhA1 THR 81 HB -0.05 -0.09 0.10 -0.04 4.32 4.24 1cdhA1 THR 81 HG23 0.03 0.02 -0.20 -0.04 1.22 1.02 1cdhA1 TYR 82 H 0.29 0.95 0.50 -0.55 8.29 9.48 1cdhA1 TYR 82 HA 0.17 0.19 0.98 -0.75 4.56 5.14 1cdhA1 TYR 82 HB2 0.36 -0.02 0.15 -0.04 3.06 3.51 1cdhA1 TYR 82 HB3 0.65 0.02 -0.00 -0.04 2.98 3.60 1cdhA1 TYR 82 HD2 0.14 0.06 -0.03 -0.04 7.15 7.28 1cdhA1 TYR 82 HE2 0.02 0.03 -0.07 -0.04 6.85 6.80 1cdhA1 ILE 83 H 0.17 0.70 0.33 -0.55 8.25 8.90 1cdhA1 ILE 83 HA -0.02 0.30 1.08 -0.75 4.18 4.78 1cdhA1 ILE 83 HB -0.03 -0.07 -0.01 -0.04 1.89 1.74 1cdhA1 ILE 83 HG12 -0.01 0.02 -0.17 -0.04 1.49 1.29 1cdhA1 ILE 83 HG13 0.02 -0.14 -0.61 -0.04 1.21 0.44 1cdhA1 ILE 83 HG23 -0.06 0.01 -0.18 -0.04 0.93 0.66 1cdhA1 ILE 83 HD13 -0.03 0.00 -0.23 -0.04 0.88 0.58 1cdhA1 CYS 84 H -0.31 1.04 0.38 -0.55 8.50 9.07 1cdhA1 CYS 84 HA -1.05 0.21 0.92 -0.75 4.58 3.90 1cdhA1 CYS 84 HB2 -2.64 0.04 -0.07 -0.04 2.97 0.26 1cdhA1 CYS 84 HB3 -0.60 -0.08 0.16 -0.04 2.97 2.41 1cdhA1 GLU 85 H -0.24 0.59 0.25 -0.55 8.60 8.66 1cdhA1 GLU 85 HA -0.16 0.27 0.97 -0.75 4.29 4.62 1cdhA1 GLU 85 HB2 0.07 0.00 0.12 -0.04 2.09 2.24 1cdhA1 GLU 85 HB3 -0.20 0.04 -0.04 -0.04 1.99 1.76 1cdhA1 GLU 85 HG2 -0.04 0.06 -0.11 -0.04 2.34 2.21 1cdhA1 GLU 85 HG3 -0.06 -0.02 -0.10 -0.04 2.34 2.11 1cdhA1 VAL 86 H -0.19 0.91 0.17 -0.55 8.24 8.58 1cdhA1 VAL 86 HA -0.36 0.17 0.91 -0.75 4.13 4.10 1cdhA1 VAL 86 HB -0.16 -0.10 0.07 -0.04 2.12 1.89 1cdhA1 VAL 86 HG13 -0.69 -0.00 -0.06 -0.04 0.97 0.17 1cdhA1 VAL 86 HG23 -0.19 0.01 -0.22 -0.04 0.95 0.50 1cdhA1 GLU 87 H -0.23 0.62 0.13 -0.55 8.60 8.58 1cdhA1 GLU 87 HA -0.13 0.05 0.32 -0.75 4.29 3.77 1cdhA1 GLU 87 HB2 -0.09 -0.04 -0.42 -0.04 2.09 1.50 1cdhA1 GLU 87 HB3 -0.06 -0.18 0.20 -0.04 1.99 1.91 1cdhA1 GLU 87 HG2 -0.10 0.12 0.00 -0.04 2.34 2.32 1cdhA1 GLU 87 HG3 -0.05 -0.04 -0.06 -0.04 2.34 2.14 1cdhA1 ASP 88 H -0.06 0.04 0.21 -0.55 8.40 8.04 1cdhA1 ASP 88 HA -0.05 0.06 0.41 -0.75 4.63 4.30 1cdhA1 ASP 88 HB2 -0.03 -0.06 0.14 -0.04 2.71 2.72 1cdhA1 ASP 88 HB3 -0.03 0.00 0.08 -0.04 2.70 2.72 1cdhA1 GLN 89 H -0.08 0.75 -0.00 -0.55 8.47 8.60 1cdhA1 GLN 89 HA -0.05 0.27 1.17 -0.75 4.36 5.00 1cdhA1 GLN 89 HB2 -0.03 0.01 0.08 -0.04 2.15 2.17 1cdhA1 GLN 89 HB3 -0.03 -0.08 -0.08 -0.04 2.02 1.79 1cdhA1 GLN 89 HG2 -0.05 -0.00 -0.02 -0.04 2.40 2.29 1cdhA1 GLN 89 HG3 -0.06 0.02 -0.55 -0.04 2.39 1.75 1cdhA1 GLN 89 HE21 0.02 0.16 0.03 -0.04 6.97 7.14 1cdhA1 GLN 89 HE22 0.01 -0.08 -0.13 -0.04 7.69 7.44 1cdhA1 LYS 90 H -0.05 0.26 0.19 -0.55 8.42 8.26 1cdhA1 LYS 90 HA -0.12 0.30 1.10 -0.75 4.32 4.85 1cdhA1 LYS 90 HB2 -0.10 0.05 0.00 -0.04 1.87 1.78 1cdhA1 LYS 90 HB3 -0.07 -0.04 -0.29 -0.04 1.79 1.36 1cdhA1 LYS 90 HG2 -0.04 -0.04 0.02 -0.04 1.46 1.36 1cdhA1 LYS 90 HG3 -0.05 0.01 -0.32 -0.04 1.46 1.06 1cdhA1 LYS 90 HD2 -0.04 -0.00 -0.12 -0.04 1.69 1.48 1cdhA1 LYS 90 HD3 -0.03 -0.00 -0.08 -0.04 1.68 1.52 1cdhA1 LYS 90 HE2 -0.02 -0.01 -0.06 -0.04 2.99 2.86 1cdhA1 LYS 90 HE3 -0.03 0.00 -0.12 -0.04 2.99 2.80 1cdhA1 GLU 91 H -0.14 0.71 0.41 -0.55 8.60 9.04 1cdhA1 GLU 91 HA -0.02 0.12 0.72 -0.75 4.29 4.35 1cdhA1 GLU 91 HB2 -0.12 -0.02 0.18 -0.04 2.09 2.09 1cdhA1 GLU 91 HB3 -0.02 0.04 -0.05 -0.04 1.99 1.91 1cdhA1 GLU 91 HG2 0.02 0.07 0.05 -0.04 2.34 2.44 1cdhA1 GLU 91 HG3 0.01 -0.03 -0.02 -0.04 2.34 2.25 1cdhA1 GLU 92 H 0.02 0.31 0.22 -0.55 8.60 8.61 1cdhA1 GLU 92 HA 0.05 0.25 1.05 -0.75 4.29 4.88 1cdhA1 GLU 92 HB2 0.02 0.06 0.16 -0.04 2.09 2.29 1cdhA1 GLU 92 HB3 0.04 -0.03 -0.05 -0.04 1.99 1.91 1cdhA1 GLU 92 HG2 0.02 0.01 -0.06 -0.04 2.34 2.26 1cdhA1 GLU 92 HG3 -0.01 -0.01 -0.17 -0.04 2.34 2.12 1cdhA1 VAL 93 H 0.20 0.72 0.35 -0.55 8.24 8.96 1cdhA1 VAL 93 HA 0.14 0.11 0.96 -0.75 4.13 4.58 1cdhA1 VAL 93 HB 0.41 0.01 0.10 -0.04 2.12 2.61 1cdhA1 VAL 93 HG13 0.16 -0.03 -0.29 -0.04 0.97 0.78 1cdhA1 VAL 93 HG23 0.26 -0.00 -0.16 -0.04 0.95 1.01 1cdhA1 GLN 94 H 0.11 0.96 0.41 -0.55 8.47 9.39 1cdhA1 GLN 94 HA 0.11 0.17 0.77 -0.75 4.36 4.66 1cdhA1 GLN 94 HB2 0.06 -0.01 0.08 -0.04 2.15 2.23 1cdhA1 GLN 94 HB3 0.06 -0.02 0.23 -0.04 2.02 2.25 1cdhA1 GLN 94 HG2 0.04 0.02 -0.19 -0.04 2.40 2.23 1cdhA1 GLN 94 HG3 0.03 -0.04 -0.10 -0.04 2.39 2.24 1cdhA1 GLN 94 HE21 0.04 -0.00 -0.02 -0.04 6.97 6.94 1cdhA1 GLN 94 HE22 0.04 0.01 -0.03 -0.04 7.69 7.67 1cdhA1 LEU 95 H 0.17 0.63 0.34 -0.55 8.37 8.97 1cdhA1 LEU 95 HA 0.06 0.19 0.71 -0.75 4.35 4.56 1cdhA1 LEU 95 HB2 0.20 0.02 0.05 -0.04 1.64 1.87 1cdhA1 LEU 95 HB3 0.20 0.02 0.15 -0.04 1.64 1.98 1cdhA1 LEU 95 HG -0.05 -0.04 -0.17 -0.04 1.64 1.35 1cdhA1 LEU 95 HD13 -0.03 -0.01 -0.27 -0.04 0.93 0.58 1cdhA1 LEU 95 HD23 -0.01 0.01 -0.41 -0.04 0.89 0.44 1cdhA1 LEU 96 H 0.01 0.75 0.35 -0.55 8.37 8.92 1cdhA1 LEU 96 HA -0.15 0.08 0.61 -0.75 4.35 4.14 1cdhA1 LEU 96 HB2 0.03 0.10 0.13 -0.04 1.64 1.86 1cdhA1 LEU 96 HB3 -0.18 -0.02 -0.09 -0.04 1.64 1.32 1cdhA1 LEU 96 HG 0.14 -0.01 -0.10 -0.04 1.64 1.63 1cdhA1 LEU 96 HD13 -0.03 0.01 -0.11 -0.04 0.93 0.76 1cdhA1 LEU 96 HD23 0.09 -0.00 -0.09 -0.04 0.89 0.85 1cdhA1 VAL 97 H -0.34 0.24 0.15 -0.55 8.24 7.74 1cdhA1 VAL 97 HA -0.18 0.09 0.81 -0.75 4.13 4.09 1cdhA1 VAL 97 HB -0.10 -0.00 0.01 -0.04 2.12 1.98 1cdhA1 VAL 97 HG13 -0.01 -0.01 -0.60 -0.04 0.97 0.32 1cdhA1 VAL 97 HG23 -0.04 0.02 -0.38 -0.04 0.95 0.51 1cdhA1 PHE 98 H 0.09 0.33 0.02 -0.55 8.34 8.22 1cdhA1 PHE 98 HA 0.08 0.43 1.03 -0.75 4.62 5.41 1cdhA1 PHE 98 HB2 0.26 0.04 -0.02 -0.04 3.15 3.39 1cdhA1 PHE 98 HB3 0.19 0.05 -0.09 -0.04 3.06 3.17 1cdhA1 PHE 98 HD2 0.07 0.12 -0.12 -0.04 7.28 7.32 1cdhA1 PHE 98 HE2 0.05 -0.00 -0.19 -0.04 7.38 7.20 1cdhA1 PHE 98 HZ 0.04 -0.02 -0.19 -0.04 7.32 7.12 1cdhA1 GLY 99 H 0.21 0.63 0.38 -0.55 8.43 9.11 1cdhA1 GLY 99 HA2 0.08 0.12 0.79 -0.51 4.01 4.48 1cdhA1 GLY 99 HA3 0.03 0.02 0.34 -0.51 4.01 3.88 1cdhA1 LEU 100 H -0.39 0.24 0.08 -0.55 8.37 7.76 1cdhA1 LEU 100 HA -0.26 0.26 0.76 -0.75 4.35 4.35 1cdhA1 LEU 100 HB2 -0.87 0.04 -0.22 -0.04 1.64 0.55 1cdhA1 LEU 100 HB3 -1.26 -0.02 0.04 -0.04 1.64 0.36 1cdhA1 LEU 100 HG -0.27 -0.01 -0.19 -0.04 1.64 1.13 1cdhA1 LEU 100 HD13 -0.16 0.01 -0.36 -0.04 0.93 0.38 1cdhA1 LEU 100 HD23 -0.15 0.02 -0.28 -0.04 0.89 0.45 1cdhA1 THR 101 H -0.13 0.62 0.29 -0.55 8.28 8.52 1cdhA1 THR 101 HA -0.10 0.27 0.98 -0.75 4.39 4.79 1cdhA1 THR 101 HB -0.06 0.02 -0.08 -0.04 4.32 4.17 1cdhA1 THR 101 HG23 -0.04 0.02 -0.01 -0.04 1.22 1.15 1cdhA1 ALA 102 H -0.07 0.29 0.01 -0.55 8.40 8.09 1cdhA1 ALA 102 HA -0.11 0.19 0.79 -0.75 4.34 4.46 1cdhA1 ALA 102 HB3 -0.11 0.01 -0.02 -0.04 1.41 1.25 1cdhA1 ASN 103 H -0.07 0.47 0.19 -0.55 8.53 8.57 1cdhA1 ASN 103 HA -0.04 0.04 0.54 -0.75 4.76 4.55 1cdhA1 ASN 103 HB2 -0.03 -0.01 0.02 -0.04 2.88 2.82 1cdhA1 ASN 103 HB3 -0.03 -0.03 0.06 -0.04 2.79 2.74 1cdhA1 ASN 103 HD21 -0.05 -0.05 -0.33 -0.04 7.03 6.56 1cdhA1 ASN 103 HD22 -0.05 -0.06 -0.15 -0.04 7.74 7.44 1cdhA1 SER 104 H -0.07 -0.05 -0.19 -0.55 8.46 7.61 1cdhA1 SER 104 HA -0.03 0.05 0.44 -0.75 4.49 4.19 1cdhA1 SER 104 HB2 -0.04 -0.06 0.09 -0.04 3.95 3.89 1cdhA1 SER 104 HB3 -0.04 -0.02 0.07 -0.04 3.93 3.90 1cdhA1 ASP 105 H -0.01 0.03 -0.02 -0.55 8.40 7.86 1cdhA1 ASP 105 HA 0.01 0.21 0.63 -0.75 4.63 4.72 1cdhA1 ASP 105 HB2 -0.01 0.06 0.15 -0.04 2.71 2.87 1cdhA1 ASP 105 HB3 0.07 -0.03 0.19 -0.04 2.70 2.89 1cdhA1 THR 106 H 0.35 0.01 0.22 -0.55 8.28 8.31 1cdhA1 THR 106 HA -0.07 0.14 0.66 -0.75 4.39 4.36 1cdhA1 THR 106 HB -0.08 0.32 0.43 -0.04 4.32 4.95 1cdhA1 THR 106 HG23 -0.09 -0.01 -0.16 -0.04 1.22 0.92 1cdhA1 HIS 107 H 0.45 -0.23 0.17 -0.55 8.41 8.25 1cdhA1 HIS 107 HA -0.00 0.43 0.91 -0.75 4.63 5.22 1cdhA1 HIS 107 HB2 -0.01 -0.01 0.27 -0.04 3.26 3.48 1cdhA1 HIS 107 HB3 0.00 0.07 0.12 -0.04 3.20 3.35 1cdhA1 HIS 107 HD2 0.01 0.03 0.02 -0.04 6.97 6.98 1cdhA1 HIS 107 HE1 -0.00 0.07 0.04 -0.04 7.75 7.82 1cdhA1 LEU 108 H 0.02 0.42 0.16 -0.55 8.37 8.43 1cdhA1 LEU 108 HA 0.02 0.12 0.70 -0.75 4.35 4.44 1cdhA1 LEU 108 HB2 -0.01 0.00 -0.15 -0.04 1.64 1.45 1cdhA1 LEU 108 HB3 -0.00 0.01 0.03 -0.04 1.64 1.63 1cdhA1 LEU 108 HG -0.00 -0.13 -0.57 -0.04 1.64 0.90 1cdhA1 LEU 108 HD13 -0.08 0.05 -0.29 -0.04 0.93 0.57 1cdhA1 LEU 108 HD23 -0.03 0.02 -0.04 -0.04 0.89 0.80 1cdhA1 LEU 109 H 0.01 0.15 0.15 -0.55 8.37 8.13 1cdhA1 LEU 109 HA 0.02 0.42 0.90 -0.75 4.35 4.93 1cdhA1 LEU 109 HB2 0.01 -0.08 0.11 -0.04 1.64 1.65 1cdhA1 LEU 109 HB3 0.01 0.09 0.09 -0.04 1.64 1.79 1cdhA1 LEU 109 HG 0.01 0.04 0.03 -0.04 1.64 1.68 1cdhA1 LEU 109 HD13 0.03 -0.01 -0.32 -0.04 0.93 0.58 1cdhA1 LEU 109 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.82 1cdhA1 GLN 110 H 0.02 0.25 0.04 -0.55 8.47 8.23 1cdhA1 GLN 110 HA 0.03 0.09 0.25 -0.75 4.36 3.98 1cdhA1 GLN 110 HB2 0.02 0.04 -0.02 -0.04 2.15 2.15 1cdhA1 GLN 110 HB3 0.02 -0.08 -0.08 -0.04 2.02 1.84 1cdhA1 GLN 110 HG2 0.02 -0.03 -0.07 -0.04 2.40 2.28 1cdhA1 GLN 110 HG3 0.02 0.00 0.14 -0.04 2.39 2.51 1cdhA1 GLN 110 HE21 0.01 0.03 0.02 -0.04 6.97 6.99 1cdhA1 GLN 110 HE22 0.01 -0.04 0.06 -0.04 7.69 7.68 1cdhA1 GLY 111 H 0.02 0.54 0.31 -0.55 8.43 8.76 1cdhA1 GLY 111 HA2 0.02 -0.05 0.41 -0.51 4.01 3.88 1cdhA1 GLY 111 HA3 0.01 0.14 0.66 -0.51 4.01 4.32 1cdhA1 GLN 112 H 0.01 0.48 -0.31 -0.55 8.47 8.11 1cdhA1 GLN 112 HA 0.00 0.07 0.53 -0.75 4.36 4.21 1cdhA1 GLN 112 HB2 0.00 0.12 0.12 -0.04 2.15 2.36 1cdhA1 GLN 112 HB3 -0.01 0.01 -0.00 -0.04 2.02 1.98 1cdhA1 GLN 112 HG2 -0.01 -0.01 0.10 -0.04 2.40 2.45 1cdhA1 GLN 112 HG3 -0.00 0.02 0.06 -0.04 2.39 2.42 1cdhA1 GLN 112 HE21 0.00 0.01 0.05 -0.04 6.97 6.98 1cdhA1 GLN 112 HE22 0.00 0.06 0.03 -0.04 7.69 7.74 1cdhA1 SER 113 H -0.01 0.05 0.15 -0.55 8.46 8.11 1cdhA1 SER 113 HA -0.01 0.27 0.55 -0.75 4.49 4.54 1cdhA1 SER 113 HB2 -0.02 -0.07 -0.05 -0.04 3.95 3.77 1cdhA1 SER 113 HB3 -0.01 0.01 0.03 -0.04 3.93 3.92 1cdhA1 LEU 114 H -0.05 0.42 0.24 -0.55 8.37 8.45 1cdhA1 LEU 114 HA -0.11 0.12 0.78 -0.75 4.35 4.39 1cdhA1 LEU 114 HB2 -0.15 0.03 -0.18 -0.04 1.64 1.30 1cdhA1 LEU 114 HB3 -0.26 -0.06 -0.06 -0.04 1.64 1.22 1cdhA1 LEU 114 HG -0.18 0.04 -0.00 -0.04 1.64 1.45 1cdhA1 LEU 114 HD13 -0.32 0.01 -0.18 -0.04 0.93 0.39 1cdhA1 LEU 114 HD23 -0.42 0.00 -0.22 -0.04 0.89 0.21 1cdhA1 THR 115 H -0.09 0.17 0.05 -0.55 8.28 7.86 1cdhA1 THR 115 HA -0.07 0.22 0.75 -0.75 4.39 4.54 1cdhA1 THR 115 HB -0.05 -0.07 0.05 -0.04 4.32 4.21 1cdhA1 THR 115 HG23 -0.04 0.07 -0.09 -0.04 1.22 1.12 1cdhA1 LEU 116 H -0.08 0.23 0.05 -0.55 8.37 8.02 1cdhA1 LEU 116 HA -0.10 0.46 1.01 -0.75 4.35 4.96 1cdhA1 LEU 116 HB2 -0.07 -0.10 -0.08 -0.04 1.64 1.34 1cdhA1 LEU 116 HB3 -0.11 0.13 -0.05 -0.04 1.64 1.57 1cdhA1 LEU 116 HG -0.13 -0.07 -0.22 -0.04 1.64 1.18 1cdhA1 LEU 116 HD13 -0.14 0.01 -0.21 -0.04 0.93 0.56 1cdhA1 LEU 116 HD23 -0.22 -0.03 -0.54 -0.04 0.89 0.06 1cdhA1 THR 117 H -0.09 0.34 0.21 -0.55 8.28 8.19 1cdhA1 THR 117 HA -0.05 0.40 1.02 -0.75 4.39 5.01 1cdhA1 THR 117 HB -0.03 0.07 -0.05 -0.04 4.32 4.26 1cdhA1 THR 117 HG23 -0.04 -0.02 -0.24 -0.04 1.22 0.89 1cdhA1 LEU 118 H -0.04 0.54 0.28 -0.55 8.37 8.60 1cdhA1 LEU 118 HA -0.10 0.18 0.92 -0.75 4.35 4.60 1cdhA1 LEU 118 HB2 -0.07 -0.06 -0.02 -0.04 1.64 1.44 1cdhA1 LEU 118 HB3 -0.03 -0.02 0.18 -0.04 1.64 1.73 1cdhA1 LEU 118 HG 0.06 0.09 -0.36 -0.04 1.64 1.39 1cdhA1 LEU 118 HD13 -0.17 -0.01 -0.16 -0.04 0.93 0.55 1cdhA1 LEU 118 HD23 -0.11 -0.01 -0.16 -0.04 0.89 0.57 1cdhA1 GLU 119 H -0.01 0.41 0.09 -0.55 8.60 8.54 1cdhA1 GLU 119 HA 0.04 0.11 0.57 -0.75 4.29 4.26 1cdhA1 GLU 119 HB2 0.02 -0.15 0.17 -0.04 2.09 2.09 1cdhA1 GLU 119 HB3 0.05 0.01 -0.02 -0.04 1.99 1.99 1cdhA1 GLU 119 HG2 0.02 0.03 -0.03 -0.04 2.34 2.32 1cdhA1 GLU 119 HG3 0.00 0.03 -0.07 -0.04 2.34 2.27 1cdhA1 SER 120 H 0.09 0.23 0.27 -0.55 8.46 8.50 1cdhA1 SER 120 HA 0.16 0.26 0.97 -0.75 4.49 5.13 1cdhA1 SER 120 HB2 0.35 0.02 0.09 -0.04 3.95 4.37 1cdhA1 SER 120 HB3 0.52 -0.06 -0.15 -0.04 3.93 4.20 1cdhA1 PRO 121 HA -0.00 0.11 0.58 -0.51 4.44 4.61 1cdhA1 PRO 121 HB2 -0.03 0.12 -0.09 -0.04 2.28 2.24 1cdhA1 PRO 121 HB3 -0.07 0.17 0.15 -0.04 2.02 2.23 1cdhA1 PRO 121 HG2 -0.04 -0.06 -0.13 -0.04 2.03 1.77 1cdhA1 PRO 121 HG3 -0.18 -0.08 0.07 -0.04 2.03 1.80 1cdhA1 PRO 121 HD2 -0.04 0.03 0.19 -0.04 3.68 3.82 1cdhA1 PRO 121 HD3 -0.29 0.52 0.30 -0.04 3.65 4.14 1cdhA1 PRO 122 HA 0.02 0.02 0.51 -0.51 4.44 4.48 1cdhA1 PRO 122 HB2 0.00 0.02 0.22 -0.04 2.28 2.48 1cdhA1 PRO 122 HB3 0.01 0.02 0.14 -0.04 2.02 2.15 1cdhA1 PRO 122 HG2 0.00 0.03 0.11 -0.04 2.03 2.13 1cdhA1 PRO 122 HG3 0.01 0.06 0.10 -0.04 2.03 2.16 1cdhA1 PRO 122 HD2 -0.00 0.13 0.17 -0.04 3.68 3.94 1cdhA1 PRO 122 HD3 0.00 0.10 0.23 -0.04 3.65 3.95 1cdhA1 GLY 123 H 0.04 0.05 0.45 -0.55 8.43 8.41 1cdhA1 GLY 123 HA2 0.03 -0.02 0.21 -0.51 4.01 3.72 1cdhA1 GLY 123 HA3 0.02 0.08 0.52 -0.51 4.01 4.12 1cdhA1 SER 124 H 0.07 0.29 0.30 -0.55 8.46 8.58 1cdhA1 SER 124 HA 0.09 0.09 0.67 -0.75 4.49 4.58 1cdhA1 SER 124 HB2 0.28 -0.02 -0.07 -0.04 3.95 4.10 1cdhA1 SER 124 HB3 0.17 0.05 -0.34 -0.04 3.93 3.77 1cdhA1 SER 125 H 0.08 0.24 -0.03 -0.55 8.46 8.20 1cdhA1 SER 125 HA 0.04 0.21 0.68 -0.75 4.49 4.67 1cdhA1 SER 125 HB2 0.02 0.06 0.18 -0.04 3.95 4.18 1cdhA1 SER 125 HB3 0.04 -0.02 -0.01 -0.04 3.93 3.89 1cdhA1 PRO 126 HA -0.02 0.20 0.83 -0.51 4.44 4.93 1cdhA1 PRO 126 HB2 -0.26 -0.06 -0.10 -0.04 2.28 1.82 1cdhA1 PRO 126 HB3 -0.16 0.06 -0.04 -0.04 2.02 1.84 1cdhA1 PRO 126 HG2 -0.41 0.02 -0.14 -0.04 2.03 1.46 1cdhA1 PRO 126 HG3 -0.03 -0.02 -0.18 -0.04 2.03 1.77 1cdhA1 PRO 126 HD2 -0.05 0.17 0.13 -0.04 3.68 3.88 1cdhA1 PRO 126 HD3 0.04 0.19 0.05 -0.04 3.65 3.88 1cdhA1 SER 127 H -0.05 0.45 0.28 -0.55 8.46 8.60 1cdhA1 SER 127 HA -0.02 0.25 0.99 -0.75 4.49 4.96 1cdhA1 SER 127 HB2 -0.02 -0.05 0.19 -0.04 3.95 4.03 1cdhA1 SER 127 HB3 -0.01 0.03 0.00 -0.04 3.93 3.92 1cdhA1 VAL 128 H -0.03 0.40 0.17 -0.55 8.24 8.23 1cdhA1 VAL 128 HA -0.01 0.25 0.64 -0.75 4.13 4.24 1cdhA1 VAL 128 HB -0.02 -0.10 -0.13 -0.04 2.12 1.83 1cdhA1 VAL 128 HG13 -0.02 -0.01 -0.25 -0.04 0.97 0.65 1cdhA1 VAL 128 HG23 -0.08 0.04 -0.32 -0.04 0.95 0.55 1cdhA1 GLN 129 H 0.03 0.49 0.19 -0.55 8.47 8.62 1cdhA1 GLN 129 HA 0.03 0.16 0.74 -0.75 4.36 4.54 1cdhA1 GLN 129 HB2 0.02 -0.05 0.16 -0.04 2.15 2.23 1cdhA1 GLN 129 HB3 0.02 -0.02 -0.00 -0.04 2.02 1.97 1cdhA1 GLN 129 HG2 0.01 -0.01 -1.00 -0.04 2.40 1.35 1cdhA1 GLN 129 HG3 0.01 0.32 -0.12 -0.04 2.39 2.55 1cdhA1 GLN 129 HE21 0.00 -0.02 -0.06 -0.04 6.97 6.85 1cdhA1 GLN 129 HE22 0.01 -0.02 -0.05 -0.04 7.69 7.59 1cdhA1 CYS 130 H 0.08 0.57 0.23 -0.55 8.50 8.83 1cdhA1 CYS 130 HA 0.13 0.50 1.11 -0.75 4.58 5.57 1cdhA1 CYS 130 HB2 0.20 -0.00 0.07 -0.04 2.97 3.19 1cdhA1 CYS 130 HB3 0.38 -0.00 -0.17 -0.04 2.97 3.13 1cdhA1 ARG 131 H 0.08 0.40 0.31 -0.55 8.46 8.70 1cdhA1 ARG 131 HA -0.07 0.28 1.16 -0.75 4.34 4.95 1cdhA1 ARG 131 HB2 -0.12 -0.06 0.02 -0.04 1.90 1.69 1cdhA1 ARG 131 HB3 -0.14 0.08 -0.17 -0.04 1.80 1.53 1cdhA1 ARG 131 HG2 -0.02 -0.06 -0.26 -0.04 1.67 1.30 1cdhA1 ARG 131 HG3 -0.03 -0.01 -0.01 -0.04 1.67 1.58 1cdhA1 ARG 131 HD2 -0.03 -0.05 -0.05 -0.04 3.22 3.05 1cdhA1 ARG 131 HD3 -0.07 -0.01 -0.05 -0.04 3.22 3.05 1cdhA1 SER 132 H -0.42 0.86 0.21 -0.55 8.46 8.56 1cdhA1 SER 132 HA -2.89 0.09 0.39 -0.75 4.49 1.32 1cdhA1 SER 132 HB2 -0.59 0.06 0.17 -0.04 3.95 3.55 1cdhA1 SER 132 HB3 -0.88 -0.01 0.11 -0.04 3.93 3.12 1cdhA1 PRO 133 HA -0.25 0.15 0.44 -0.51 4.44 4.27 1cdhA1 PRO 133 HB2 -0.14 0.01 0.04 -0.04 2.28 2.15 1cdhA1 PRO 133 HB3 -0.16 -0.02 0.17 -0.04 2.02 1.97 1cdhA1 PRO 133 HG2 -0.13 0.49 -0.03 -0.04 2.03 2.32 1cdhA1 PRO 133 HG3 -0.20 -0.21 -0.05 -0.04 2.03 1.54 1cdhA1 PRO 133 HD2 -0.45 0.06 0.08 -0.04 3.68 3.34 1cdhA1 PRO 133 HD3 -1.40 0.14 0.11 -0.04 3.65 2.45 1cdhA1 ARG 134 H -0.32 0.01 -0.77 -0.55 8.46 6.82 1cdhA1 ARG 134 HA -0.11 0.17 0.58 -0.75 4.34 4.23 1cdhA1 ARG 134 HB2 -0.16 0.03 0.12 -0.04 1.90 1.86 1cdhA1 ARG 134 HB3 -0.09 -0.06 0.32 -0.04 1.80 1.93 1cdhA1 ARG 134 HG2 -0.08 -0.02 -0.06 -0.04 1.67 1.47 1cdhA1 ARG 134 HG3 -0.05 0.00 0.15 -0.04 1.67 1.74 1cdhA1 ARG 134 HD2 -0.06 0.05 -0.02 -0.04 3.22 3.15 1cdhA1 ARG 134 HD3 -0.04 -0.07 0.03 -0.04 3.22 3.10 1cdhA1 GLY 135 H -0.15 0.32 -0.50 -0.55 8.43 7.55 1cdhA1 GLY 135 HA2 -0.10 0.06 0.29 -0.51 4.01 3.75 1cdhA1 GLY 135 HA3 -0.07 0.04 0.24 -0.51 4.01 3.71 1cdhA1 LYS 136 H -0.12 0.36 -0.37 -0.55 8.42 7.74 1cdhA1 LYS 136 HA -0.05 0.06 0.49 -0.75 4.32 4.08 1cdhA1 LYS 136 HB2 -0.04 0.05 0.14 -0.04 1.87 1.98 1cdhA1 LYS 136 HB3 -0.05 -0.09 0.03 -0.04 1.79 1.64 1cdhA1 LYS 136 HG2 0.00 -0.03 0.04 -0.04 1.46 1.43 1cdhA1 LYS 136 HG3 0.01 0.02 -0.12 -0.04 1.46 1.33 1cdhA1 LYS 136 HD2 -0.01 -0.77 0.34 -0.04 1.69 1.21 1cdhA1 LYS 136 HD3 -0.02 0.03 0.14 -0.04 1.68 1.78 1cdhA1 LYS 136 HE2 0.00 -0.04 0.06 -0.04 2.99 2.98 1cdhA1 LYS 136 HE3 0.01 0.10 0.11 -0.04 2.99 3.17 1cdhA1 ASN 137 H -0.01 0.16 0.27 -0.55 8.53 8.40 1cdhA1 ASN 137 HA 0.02 0.34 1.19 -0.75 4.76 5.55 1cdhA1 ASN 137 HB2 0.01 0.08 -0.15 -0.04 2.88 2.77 1cdhA1 ASN 137 HB3 -0.02 0.05 -0.05 -0.04 2.79 2.73 1cdhA1 ASN 137 HD21 0.01 -0.03 -0.14 -0.04 7.03 6.83 1cdhA1 ASN 137 HD22 0.01 0.03 -0.19 -0.04 7.74 7.55 1cdhA1 ILE 138 H 0.08 0.63 0.33 -0.55 8.25 8.74 1cdhA1 ILE 138 HA 0.05 0.12 0.94 -0.75 4.18 4.54 1cdhA1 ILE 138 HB 0.07 -0.01 -0.09 -0.04 1.89 1.82 1cdhA1 ILE 138 HG12 0.21 -0.01 -0.08 -0.04 1.49 1.57 1cdhA1 ILE 138 HG13 0.19 0.09 0.16 -0.04 1.21 1.62 1cdhA1 ILE 138 HG23 0.06 0.02 0.02 -0.04 0.93 1.00 1cdhA1 ILE 138 HD13 0.18 -0.03 -0.15 -0.04 0.88 0.84 1cdhA1 GLN 139 H 0.03 0.16 0.22 -0.55 8.47 8.33 1cdhA1 GLN 139 HA 0.02 0.41 0.94 -0.75 4.36 4.98 1cdhA1 GLN 139 HB2 0.01 -0.01 0.07 -0.04 2.15 2.18 1cdhA1 GLN 139 HB3 0.01 0.14 0.19 -0.04 2.02 2.32 1cdhA1 GLN 139 HG2 0.01 0.03 -0.03 -0.04 2.40 2.38 1cdhA1 GLN 139 HG3 0.02 -0.14 -0.19 -0.04 2.39 2.04 1cdhA1 GLN 139 HE21 0.01 -0.01 0.03 -0.04 6.97 6.96 1cdhA1 GLN 139 HE22 0.01 0.01 -0.03 -0.04 7.69 7.64 1cdhA1 GLY 140 H 0.00 0.49 0.34 -0.55 8.43 8.71 1cdhA1 GLY 140 HA2 0.00 0.10 0.48 -0.51 4.01 4.08 1cdhA1 GLY 140 HA3 -0.00 0.03 0.32 -0.51 4.01 3.85 1cdhA1 GLY 141 H -0.01 -0.03 0.21 -0.55 8.43 8.05 1cdhA1 GLY 141 HA2 -0.01 0.44 0.95 -0.51 4.01 4.87 1cdhA1 GLY 141 HA3 -0.00 0.03 0.35 -0.51 4.01 3.87 1cdhA1 LYS 142 H -0.01 -0.11 0.13 -0.55 8.42 7.87 1cdhA1 LYS 142 HA -0.01 0.15 0.60 -0.75 4.32 4.31 1cdhA1 LYS 142 HB2 0.00 -0.03 -0.16 -0.04 1.87 1.64 1cdhA1 LYS 142 HB3 -0.00 -0.00 0.04 -0.04 1.79 1.78 1cdhA1 LYS 142 HG2 0.01 0.03 0.16 -0.04 1.46 1.61 1cdhA1 LYS 142 HG3 0.02 0.16 0.23 -0.04 1.46 1.82 1cdhA1 LYS 142 HD2 0.01 -0.03 0.01 -0.04 1.69 1.65 1cdhA1 LYS 142 HD3 0.01 -0.05 0.02 -0.04 1.68 1.62 1cdhA1 LYS 142 HE2 0.02 -0.04 0.04 -0.04 2.99 2.96 1cdhA1 LYS 142 HE3 0.03 0.04 0.09 -0.04 2.99 3.11 1cdhA1 THR 143 H -0.01 0.13 0.24 -0.55 8.28 8.09 1cdhA1 THR 143 HA -0.03 0.32 1.37 -0.75 4.39 5.29 1cdhA1 THR 143 HB -0.01 -0.02 0.10 -0.04 4.32 4.35 1cdhA1 THR 143 HG23 -0.02 0.10 0.04 -0.04 1.22 1.30 1cdhA1 LEU 144 H -0.03 0.56 0.35 -0.55 8.37 8.71 1cdhA1 LEU 144 HA -0.00 0.18 0.63 -0.75 4.35 4.40 1cdhA1 LEU 144 HB2 -0.03 0.04 -0.03 -0.04 1.64 1.58 1cdhA1 LEU 144 HB3 -0.02 -0.04 -0.00 -0.04 1.64 1.53 1cdhA1 LEU 144 HG 0.02 0.06 -0.21 -0.04 1.64 1.48 1cdhA1 LEU 144 HD13 -0.00 0.02 -0.41 -0.04 0.93 0.50 1cdhA1 LEU 144 HD23 0.03 0.00 -0.17 -0.04 0.89 0.71 1cdhA1 SER 145 H -0.00 0.23 0.05 -0.55 8.46 8.19 1cdhA1 SER 145 HA -0.04 0.57 0.61 -0.75 4.49 4.88 1cdhA1 SER 145 HB2 -0.02 0.29 0.17 -0.04 3.95 4.35 1cdhA1 SER 145 HB3 -0.01 -0.04 -0.06 -0.04 3.93 3.79 1cdhA1 VAL 146 H -0.02 0.40 0.28 -0.55 8.24 8.35 1cdhA1 VAL 146 HA 0.05 0.15 0.68 -0.75 4.13 4.25 1cdhA1 VAL 146 HB 0.04 -0.01 -0.09 -0.04 2.12 2.02 1cdhA1 VAL 146 HG13 0.15 0.01 -0.04 -0.04 0.97 1.05 1cdhA1 VAL 146 HG23 0.03 0.03 -0.07 -0.04 0.95 0.90 1cdhA1 SER 147 H 0.03 0.17 0.07 -0.55 8.46 8.18 1cdhA1 SER 147 HA 0.01 0.08 0.46 -0.75 4.49 4.29 1cdhA1 SER 147 HB2 0.02 0.02 0.03 -0.04 3.95 3.98 1cdhA1 SER 147 HB3 0.01 0.04 0.03 -0.04 3.93 3.97 1cdhA1 GLN 148 H 0.04 0.11 -0.16 -0.55 8.47 7.92 1cdhA1 GLN 148 HA 0.02 0.32 0.60 -0.75 4.36 4.54 1cdhA1 GLN 148 HB2 0.02 -0.08 -0.07 -0.04 2.15 1.98 1cdhA1 GLN 148 HB3 0.03 -0.05 -0.11 -0.04 2.02 1.85 1cdhA1 GLN 148 HG2 0.02 -0.06 -0.03 -0.04 2.40 2.29 1cdhA1 GLN 148 HG3 0.02 0.12 0.13 -0.04 2.39 2.61 1cdhA1 GLN 148 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.90 1cdhA1 GLN 148 HE22 0.01 -0.02 0.01 -0.04 7.69 7.65 1cdhA1 LEU 149 H 0.03 0.29 -0.07 -0.55 8.37 8.07 1cdhA1 LEU 149 HA 0.10 0.06 0.58 -0.75 4.35 4.34 1cdhA1 LEU 149 HB2 0.03 0.20 0.06 -0.04 1.64 1.89 1cdhA1 LEU 149 HB3 0.05 -0.01 -0.18 -0.04 1.64 1.46 1cdhA1 LEU 149 HG 0.04 -0.05 -0.21 -0.04 1.64 1.38 1cdhA1 LEU 149 HD13 0.10 -0.02 -0.14 -0.04 0.93 0.83 1cdhA1 LEU 149 HD23 -0.03 0.04 -0.33 -0.04 0.89 0.52 1cdhA1 GLU 150 H 0.09 0.19 0.04 -0.55 8.60 8.37 1cdhA1 GLU 150 HA 0.03 0.16 0.56 -0.75 4.29 4.29 1cdhA1 GLU 150 HB2 0.05 0.13 0.03 -0.04 2.09 2.26 1cdhA1 GLU 150 HB3 0.03 -0.26 -0.02 -0.04 1.99 1.70 1cdhA1 GLU 150 HG2 0.02 -0.05 0.08 -0.04 2.34 2.34 1cdhA1 GLU 150 HG3 0.02 0.06 0.00 -0.04 2.34 2.38 1cdhA1 LEU 151 H 0.03 0.24 0.12 -0.55 8.37 8.21 1cdhA1 LEU 151 HA 0.04 0.17 0.55 -0.75 4.35 4.35 1cdhA1 LEU 151 HB2 0.02 -0.00 0.14 -0.04 1.64 1.75 1cdhA1 LEU 151 HB3 0.02 0.06 0.13 -0.04 1.64 1.81 1cdhA1 LEU 151 HG 0.02 0.02 -0.10 -0.04 1.64 1.55 1cdhA1 LEU 151 HD13 0.02 -0.01 0.02 -0.04 0.93 0.91 1cdhA1 LEU 151 HD23 0.02 0.01 0.06 -0.04 0.89 0.94 1cdhA1 GLN 152 H 0.03 -0.04 -0.38 -0.55 8.47 7.52 1cdhA1 GLN 152 HA -0.00 0.18 0.46 -0.75 4.36 4.25 1cdhA1 GLN 152 HB2 0.01 -0.06 0.09 -0.04 2.15 2.15 1cdhA1 GLN 152 HB3 -0.02 0.08 0.19 -0.04 2.02 2.22 1cdhA1 GLN 152 HG2 -0.01 0.07 0.04 -0.04 2.40 2.46 1cdhA1 GLN 152 HG3 -0.01 0.07 -0.01 -0.04 2.39 2.40 1cdhA1 GLN 152 HE21 0.01 0.00 0.04 -0.04 6.97 6.98 1cdhA1 GLN 152 HE22 0.00 0.07 0.03 -0.04 7.69 7.76 1cdhA1 ASP 153 H 0.07 -0.17 -0.56 -0.55 8.40 7.20 1cdhA1 ASP 153 HA 0.05 0.04 0.57 -0.75 4.63 4.53 1cdhA1 ASP 153 HB2 0.21 0.13 -0.06 -0.04 2.71 2.95 1cdhA1 ASP 153 HB3 0.65 -0.01 0.03 -0.04 2.70 3.33 1cdhA1 SER 154 H 0.09 -0.22 -0.01 -0.55 8.46 7.77 1cdhA1 SER 154 HA 0.13 0.19 0.43 -0.75 4.49 4.47 1cdhA1 SER 154 HB2 0.03 0.04 0.12 -0.04 3.95 4.11 1cdhA1 SER 154 HB3 0.04 -0.03 0.27 -0.04 3.93 4.16 1cdhA1 GLY 155 H 0.08 0.30 0.31 -0.55 8.43 8.57 1cdhA1 GLY 155 HA2 0.03 -0.00 0.30 -0.51 4.01 3.84 1cdhA1 GLY 155 HA3 0.02 0.15 0.92 -0.51 4.01 4.59 1cdhA1 THR 156 H 0.02 0.25 0.16 -0.55 8.28 8.16 1cdhA1 THR 156 HA 0.23 0.19 0.86 -0.75 4.39 4.91 1cdhA1 THR 156 HB 0.04 -0.03 0.05 -0.04 4.32 4.34 1cdhA1 THR 156 HG23 0.08 -0.01 -0.34 -0.04 1.22 0.92 1cdhA1 TRP 157 H 0.55 0.80 0.34 -0.55 7.97 9.11 1cdhA1 TRP 157 HA 0.01 0.28 0.60 -0.75 4.62 4.75 1cdhA1 TRP 157 HB2 0.01 -0.07 0.07 -0.04 3.23 3.20 1cdhA1 TRP 157 HB3 0.01 -0.03 -0.13 -0.04 3.23 3.04 1cdhA1 TRP 157 HD1 -0.01 -0.08 -0.08 -0.04 7.22 7.01 1cdhA1 TRP 157 HE1 -0.01 0.58 0.02 -0.04 10.20 10.75 1cdhA1 TRP 157 HE3 -0.00 -0.02 -0.35 -0.04 7.59 7.18 1cdhA1 TRP 157 HZ2 -0.01 -0.06 -0.00 -0.04 7.44 7.33 1cdhA1 TRP 157 HZ3 -0.00 0.01 -0.24 -0.04 7.13 6.86 1cdhA1 TRP 157 HH2 -0.01 -0.03 -0.08 -0.04 7.19 7.03 1cdhA1 THR 158 H 0.11 0.37 0.27 -0.55 8.28 8.48 1cdhA1 THR 158 HA 0.13 0.29 1.11 -0.75 4.39 5.17 1cdhA1 THR 158 HB 0.03 -0.03 0.15 -0.04 4.32 4.43 1cdhA1 THR 158 HG23 0.04 0.00 -0.10 -0.04 1.22 1.12 1cdhA1 CYS 159 H 0.16 0.84 0.29 -0.55 8.50 9.24 1cdhA1 CYS 159 HA 0.11 0.21 0.87 -0.75 4.58 5.02 1cdhA1 CYS 159 HB2 0.18 -0.03 -0.01 -0.04 2.97 3.07 1cdhA1 CYS 159 HB3 0.09 -0.00 -0.21 -0.04 2.97 2.81 1cdhA1 THR 160 H 0.07 0.78 0.27 -0.55 8.28 8.85 1cdhA1 THR 160 HA 0.05 0.24 0.92 -0.75 4.39 4.85 1cdhA1 THR 160 HB 0.02 -0.00 0.08 -0.04 4.32 4.38 1cdhA1 THR 160 HG23 0.01 -0.01 -0.07 -0.04 1.22 1.12 1cdhA1 VAL 161 H 0.04 0.72 0.36 -0.55 8.24 8.81 1cdhA1 VAL 161 HA -0.06 0.27 0.79 -0.75 4.13 4.38 1cdhA1 VAL 161 HB -0.02 -0.04 0.04 -0.04 2.12 2.05 1cdhA1 VAL 161 HG13 -0.55 -0.02 -0.33 -0.04 0.97 0.04 1cdhA1 VAL 161 HG23 0.05 -0.01 -0.25 -0.04 0.95 0.71 1cdhA1 LEU 162 H -0.08 0.17 0.19 -0.55 8.37 8.11 1cdhA1 LEU 162 HA -0.01 0.27 1.04 -0.75 4.35 4.90 1cdhA1 LEU 162 HB2 -0.01 -0.12 0.13 -0.04 1.64 1.60 1cdhA1 LEU 162 HB3 0.00 0.11 0.02 -0.04 1.64 1.73 1cdhA1 LEU 162 HG -0.00 0.02 -0.51 -0.04 1.64 1.11 1cdhA1 LEU 162 HD13 -0.00 0.10 -0.12 -0.04 0.93 0.87 1cdhA1 LEU 162 HD23 0.01 0.02 -0.06 -0.04 0.89 0.82 1cdhA1 GLN 163 H 0.03 0.82 0.05 -0.55 8.47 8.83 1cdhA1 GLN 163 HA 0.04 0.14 0.70 -0.75 4.36 4.49 1cdhA1 GLN 163 HB2 0.16 -0.01 -0.22 -0.04 2.15 2.04 1cdhA1 GLN 163 HB3 0.14 0.04 -0.12 -0.04 2.02 2.04 1cdhA1 GLN 163 HG2 0.12 -0.00 0.06 -0.04 2.40 2.54 1cdhA1 GLN 163 HG3 0.09 0.04 0.16 -0.04 2.39 2.63 1cdhA1 GLN 163 HE21 0.18 -0.06 0.00 -0.04 6.97 7.05 1cdhA1 GLN 163 HE22 0.11 0.03 0.04 -0.04 7.69 7.82 1cdhA1 ASN 164 H 0.07 0.13 0.07 -0.55 8.53 8.26 1cdhA1 ASN 164 HA 0.04 0.02 0.34 -0.75 4.76 4.40 1cdhA1 ASN 164 HB2 0.05 0.02 0.15 -0.04 2.88 3.05 1cdhA1 ASN 164 HB3 0.04 0.04 0.11 -0.04 2.79 2.94 1cdhA1 ASN 164 HD21 0.04 0.02 0.03 -0.04 7.03 7.08 1cdhA1 ASN 164 HD22 0.04 0.03 0.03 -0.04 7.74 7.80 1cdhA1 GLN 165 H 0.03 0.01 0.20 -0.55 8.47 8.16 1cdhA1 GLN 165 HA 0.02 -0.03 0.45 -0.75 4.36 4.05 1cdhA1 GLN 165 HB2 0.02 -0.01 0.12 -0.04 2.15 2.24 1cdhA1 GLN 165 HB3 0.02 -0.07 0.03 -0.04 2.02 1.97 1cdhA1 GLN 165 HG2 0.03 0.06 -0.03 -0.04 2.40 2.42 1cdhA1 GLN 165 HG3 0.02 0.01 -0.14 -0.04 2.39 2.24 1cdhA1 GLN 165 HE21 0.02 -0.01 0.01 -0.04 6.97 6.95 1cdhA1 GLN 165 HE22 0.03 0.03 0.01 -0.04 7.69 7.72 1cdhA1 LYS 166 H 0.04 1.23 0.41 -0.55 8.42 9.55 1cdhA1 LYS 166 HA 0.03 0.03 0.42 -0.75 4.32 4.05 1cdhA1 LYS 166 HB2 0.06 0.15 0.08 -0.04 1.87 2.12 1cdhA1 LYS 166 HB3 0.06 -0.09 0.02 -0.04 1.79 1.74 1cdhA1 LYS 166 HG2 0.04 -0.04 0.11 -0.04 1.46 1.52 1cdhA1 LYS 166 HG3 0.03 -0.02 0.13 -0.04 1.46 1.56 1cdhA1 LYS 166 HD2 0.03 -0.06 0.07 -0.04 1.69 1.69 1cdhA1 LYS 166 HD3 0.04 0.11 0.14 -0.04 1.68 1.93 1cdhA1 LYS 166 HE2 0.03 -0.04 0.09 -0.04 2.99 3.02 1cdhA1 LYS 166 HE3 0.03 -0.04 0.08 -0.04 2.99 3.01 1cdhA1 LYS 167 H 0.03 0.23 0.22 -0.55 8.42 8.34 1cdhA1 LYS 167 HA 0.02 0.17 0.68 -0.75 4.32 4.43 1cdhA1 LYS 167 HB2 0.00 0.06 0.01 -0.04 1.87 1.90 1cdhA1 LYS 167 HB3 0.01 0.11 -0.16 -0.04 1.79 1.71 1cdhA1 LYS 167 HG2 0.01 -0.01 -0.02 -0.04 1.46 1.40 1cdhA1 LYS 167 HG3 0.00 -0.03 -0.14 -0.04 1.46 1.25 1cdhA1 LYS 167 HD2 0.00 0.02 -0.10 -0.04 1.69 1.58 1cdhA1 LYS 167 HD3 0.00 -0.03 -0.07 -0.04 1.68 1.53 1cdhA1 LYS 167 HE2 -0.00 0.08 -0.42 -0.04 2.99 2.60 1cdhA1 LYS 167 HE3 0.00 -0.02 -0.14 -0.04 2.99 2.79 1cdhA1 VAL 168 H 0.01 0.57 0.29 -0.55 8.24 8.56 1cdhA1 VAL 168 HA -0.06 0.12 0.76 -0.75 4.13 4.20 1cdhA1 VAL 168 HB -0.02 -0.05 -0.06 -0.04 2.12 1.96 1cdhA1 VAL 168 HG13 -0.25 0.05 -0.14 -0.04 0.97 0.58 1cdhA1 VAL 168 HG23 0.17 0.02 -0.16 -0.04 0.95 0.94 1cdhA1 GLU 169 H -0.13 0.21 0.14 -0.55 8.60 8.28 1cdhA1 GLU 169 HA 0.02 0.25 1.00 -0.75 4.29 4.81 1cdhA1 GLU 169 HB2 -0.03 -0.04 0.05 -0.04 2.09 2.04 1cdhA1 GLU 169 HB3 -0.01 0.00 -0.05 -0.04 1.99 1.89 1cdhA1 GLU 169 HG2 0.03 0.03 -0.12 -0.04 2.34 2.24 1cdhA1 GLU 169 HG3 0.01 -0.01 -0.11 -0.04 2.34 2.19 1cdhA1 PHE 170 H 0.18 0.82 0.35 -0.55 8.34 9.14 1cdhA1 PHE 170 HA 0.03 0.13 0.77 -0.75 4.62 4.80 1cdhA1 PHE 170 HB2 0.03 0.04 0.05 -0.04 3.15 3.24 1cdhA1 PHE 170 HB3 0.03 0.00 -0.05 -0.04 3.06 3.01 1cdhA1 PHE 170 HD2 0.02 0.05 -0.10 -0.04 7.28 7.20 1cdhA1 PHE 170 HE2 0.06 0.01 -0.12 -0.04 7.38 7.29 1cdhA1 PHE 170 HZ 0.11 0.18 -0.21 -0.04 7.32 7.36 1cdhA1 LYS 171 H 0.19 0.24 0.13 -0.55 8.42 8.42 1cdhA1 LYS 171 HA 0.15 0.43 1.04 -0.75 4.32 5.18 1cdhA1 LYS 171 HB2 0.07 -0.06 0.01 -0.04 1.87 1.86 1cdhA1 LYS 171 HB3 0.09 -0.02 -0.08 -0.04 1.79 1.73 1cdhA1 LYS 171 HG2 0.08 0.10 -0.11 -0.04 1.46 1.50 1cdhA1 LYS 171 HG3 0.08 0.03 -0.13 -0.04 1.46 1.40 1cdhA1 LYS 171 HD2 0.03 -0.03 -0.12 -0.04 1.69 1.54 1cdhA1 LYS 171 HD3 0.04 -0.01 -0.10 -0.04 1.68 1.57 1cdhA1 LYS 171 HE2 0.03 0.01 -0.10 -0.04 2.99 2.89 1cdhA1 LYS 171 HE3 0.02 -0.02 -0.13 -0.04 2.99 2.82 1cdhA1 ILE 172 H 0.19 0.47 0.20 -0.55 8.25 8.56 1cdhA1 ILE 172 HA 0.07 0.20 0.97 -0.75 4.18 4.66 1cdhA1 ILE 172 HB -0.07 0.00 -0.24 -0.04 1.89 1.54 1cdhA1 ILE 172 HG12 0.14 0.01 -0.07 -0.04 1.49 1.53 1cdhA1 ILE 172 HG13 -0.08 -0.01 -0.20 -0.04 1.21 0.88 1cdhA1 ILE 172 HG23 -0.02 0.02 -0.08 -0.04 0.93 0.81 1cdhA1 ILE 172 HD13 0.03 0.00 -0.32 -0.04 0.88 0.55 1cdhA1 ASP 173 H 0.03 0.21 0.17 -0.55 8.40 8.26 1cdhA1 ASP 173 HA 0.14 0.23 1.10 -0.75 4.63 5.35 1cdhA1 ASP 173 HB2 -0.01 -0.08 0.01 -0.04 2.71 2.58 1cdhA1 ASP 173 HB3 0.04 0.25 0.15 -0.04 2.70 3.10 1cdhA1 ILE 174 H 0.14 0.29 0.08 -0.55 8.25 8.21 1cdhA1 ILE 174 HA -0.12 0.07 0.79 -0.75 4.18 4.17 1cdhA1 ILE 174 HB 0.15 0.07 -0.07 -0.04 1.89 2.00 1cdhA1 ILE 174 HG12 -0.53 -0.01 -0.19 -0.04 1.49 0.73 1cdhA1 ILE 174 HG13 -1.28 -0.01 -0.15 -0.04 1.21 -0.27 1cdhA1 ILE 174 HG23 -0.12 -0.03 -0.21 -0.04 0.93 0.53 1cdhA1 ILE 174 HD13 -0.37 0.01 -0.32 -0.04 0.88 0.17 1cdhA1 VAL 175 H -0.20 0.96 -0.03 -0.55 8.24 8.42 1cdhA1 VAL 175 HA -0.08 0.09 0.80 -0.75 4.13 4.18 1cdhA1 VAL 175 HB -0.65 -0.11 0.01 -0.04 2.12 1.32 1cdhA1 VAL 175 HG13 -0.01 0.00 -0.09 -0.04 0.97 0.83 1cdhA1 VAL 175 HG23 -0.50 0.02 -0.13 -0.04 0.95 0.30 1cdhA1 VAL 176 H 0.02 0.16 0.03 -0.55 8.24 7.90 1cdhA1 VAL 176 HA 0.02 0.16 0.68 -0.75 4.13 4.23 1cdhA1 VAL 176 HB 0.07 -0.07 0.02 -0.04 2.12 2.10 1cdhA1 VAL 176 HG13 0.04 0.04 -0.35 -0.04 0.97 0.65 1cdhA1 VAL 176 HG23 0.05 0.02 -0.35 -0.04 0.95 0.62 1cdhA1 LEU 177 H 0.03 0.82 0.24 -0.55 8.37 8.92 1cdhA1 LEU 177 HA 0.03 -0.09 0.48 -0.75 4.35 4.02 1cdhA1 LEU 177 HB2 0.05 0.10 0.09 -0.04 1.64 1.84 1cdhA1 LEU 177 HB3 0.03 -0.01 0.10 -0.04 1.64 1.72 1cdhA1 LEU 177 HG 0.04 0.00 -0.04 -0.04 1.64 1.60 1cdhA1 LEU 177 HD13 0.03 0.01 -0.03 -0.04 0.93 0.90 1cdhA1 LEU 177 HD23 0.08 -0.01 -0.04 -0.04 0.89 0.87 1cdhA1 ALA 178 H 0.02 0.16 0.17 -0.55 8.40 8.20 1cdhA1 ALA 178 HA 0.02 0.06 0.23 -0.75 4.34 3.89 1cdhA1 ALA 178 HB3 0.01 0.03 0.12 -0.04 1.41 1.53