============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. PHE 26 1.000 0.197 -15.578 32.614 -99.200 -91.000 PHE 37 1.000 15.752 -19.932 42.364 -99.200 -91.000 PHE 47 1.000 -3.913 -28.848 38.576 -99.200 -91.000 PHE 53 1.000 -0.064 -19.609 29.303 -99.200 -91.000 PHE 74 1.000 -9.452 -17.216 31.275 -99.200 -91.000 PHE 82 1.000 16.587 -14.779 39.688 -99.200 -91.000 PHE 83 1.000 9.869 -6.882 43.019 -99.200 -91.000 PHE 85 1.000 16.170 -10.217 35.926 -99.200 -91.000 TYR 87 0.840 14.664 -1.129 38.660 -99.200 -91.000 TYR 102 0.840 -8.816 6.618 40.881 -99.200 -91.000 TYR 108 0.840 -13.902 -3.609 32.128 -99.200 -91.000 HIS 109 0.900 -12.682 -7.988 39.572 -99.200 -91.000 PHE 118 1.000 12.605 -10.408 48.846 -99.200 -91.000 HIS 123 0.900 28.527 -15.599 47.779 -99.200 -91.000 HIS 128 0.900 20.105 -12.598 38.368 -99.200 -91.000 TYR 151 0.840 0.546 -22.242 59.447 -99.200 -91.000 PHE 169 1.000 3.769 -15.391 48.133 -99.200 -91.000 HIS 172 0.900 15.658 -13.470 51.385 -99.200 -91.000 TYR 176 0.840 12.400 -19.799 46.317 -99.200 -91.000 PHE 179 1.000 12.639 -22.043 57.815 -99.200 -91.000 TYR 188 0.840 -2.531 -23.006 55.780 -99.200 -91.000 TYR 209 0.840 10.788 -5.999 55.203 -99.200 -91.000 HIS 214 0.900 17.315 -17.870 60.948 -99.200 -91.000 TYR 298 0.840 22.562 -7.571 46.724 -99.200 -91.000 PHE 300 1.000 30.773 -5.291 41.728 -99.200 -91.000 TRP 307 1.040 26.375 -3.492 51.049 -99.200 -91.000 TRP6 307 1.020 24.077 -3.815 50.552 -99.200 -91.000 PHE 311 1.000 24.144 -13.457 65.280 -99.200 -91.000 PHE 324 1.000 18.211 8.002 73.789 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dufB1 ALA 1 HA 0.02 0.02 0.11 -0.75 4.34 3.75 3dufB1 ALA 1 HB3 0.03 0.06 0.02 -0.04 1.41 1.47 3dufB1 GLN 2 H 0.01 0.20 0.07 -0.55 8.47 8.20 3dufB1 GLN 2 HA 0.02 0.15 0.47 -0.75 4.36 4.24 3dufB1 GLN 2 HB2 0.01 0.01 0.13 -0.04 2.15 2.26 3dufB1 GLN 2 HB3 0.01 -0.06 -0.07 -0.04 2.02 1.85 3dufB1 GLN 2 HG2 0.01 0.04 -0.05 -0.04 2.40 2.36 3dufB1 GLN 2 HG3 0.01 -0.00 -0.03 -0.04 2.39 2.32 3dufB1 GLN 2 HE21 0.03 -0.09 -0.15 -0.04 6.97 6.72 3dufB1 GLN 2 HE22 0.02 0.05 -0.18 -0.04 7.69 7.53 3dufB1 MET 3 H -0.00 0.64 0.44 -0.55 8.47 9.00 3dufB1 MET 3 HA -0.01 0.17 0.97 -0.75 4.52 4.89 3dufB1 MET 3 HB2 0.00 -0.03 -0.00 -0.04 2.15 2.08 3dufB1 MET 3 HB3 -0.01 -0.08 0.08 -0.04 2.03 1.98 3dufB1 MET 3 HG2 0.01 0.05 -0.26 -0.04 2.63 2.39 3dufB1 MET 3 HG3 0.02 0.17 -0.39 -0.04 2.56 2.33 3dufB1 MET 3 HE3 0.01 0.01 -0.11 -0.04 2.10 1.97 3dufB1 THR 4 H -0.04 0.10 0.23 -0.55 8.28 8.03 3dufB1 THR 4 HA -0.18 0.40 0.84 -0.75 4.39 4.70 3dufB1 THR 4 HB -0.06 0.06 0.37 -0.04 4.32 4.66 3dufB1 THR 4 HG23 -0.04 0.04 -0.04 -0.04 1.22 1.14 3dufB1 MET 5 H -0.15 0.33 0.24 -0.55 8.47 8.34 3dufB1 MET 5 HA -0.03 0.00 0.44 -0.75 4.52 4.18 3dufB1 MET 5 HB2 -0.12 0.08 0.09 -0.04 2.15 2.16 3dufB1 MET 5 HB3 0.06 0.06 0.03 -0.04 2.03 2.14 3dufB1 MET 5 HG2 0.08 -0.01 -0.08 -0.04 2.63 2.58 3dufB1 MET 5 HG3 0.02 -0.06 -0.26 -0.04 2.56 2.22 3dufB1 MET 5 HE3 -0.06 -0.03 -0.18 -0.04 2.10 1.79 3dufB1 VAL 6 H 0.04 0.52 0.07 -0.55 8.24 8.32 3dufB1 VAL 6 HA 0.07 0.05 0.47 -0.75 4.13 3.97 3dufB1 VAL 6 HB -0.13 -0.06 0.05 -0.04 2.12 1.93 3dufB1 VAL 6 HG13 -0.03 0.03 -0.04 -0.04 0.97 0.90 3dufB1 VAL 6 HG23 -0.15 0.05 -0.09 -0.04 0.95 0.72 3dufB1 GLN 7 H -0.01 0.09 -0.27 -0.55 8.47 7.73 3dufB1 GLN 7 HA -0.01 0.14 0.49 -0.75 4.36 4.23 3dufB1 GLN 7 HB2 -0.01 0.06 0.17 -0.04 2.15 2.33 3dufB1 GLN 7 HB3 -0.00 0.07 0.06 -0.04 2.02 2.11 3dufB1 GLN 7 HG2 -0.01 0.09 0.04 -0.04 2.40 2.48 3dufB1 GLN 7 HG3 -0.02 -0.10 0.09 -0.04 2.39 2.32 3dufB1 GLN 7 HE21 -0.00 0.05 0.04 -0.04 6.97 7.01 3dufB1 GLN 7 HE22 -0.01 0.03 0.03 -0.04 7.69 7.70 3dufB1 ALA 8 H 0.00 0.35 -0.13 -0.55 8.40 8.08 3dufB1 ALA 8 HA 0.00 0.09 0.41 -0.75 4.34 4.09 3dufB1 ALA 8 HB3 0.02 0.00 0.10 -0.04 1.41 1.49 3dufB1 ILE 9 H 0.03 0.35 -0.32 -0.55 8.25 7.76 3dufB1 ILE 9 HA -0.02 0.03 0.33 -0.75 4.18 3.77 3dufB1 ILE 9 HB 0.05 0.19 0.20 -0.04 1.89 2.29 3dufB1 ILE 9 HG12 0.14 0.38 0.12 -0.04 1.49 2.08 3dufB1 ILE 9 HG13 0.24 -0.12 -0.03 -0.04 1.21 1.26 3dufB1 ILE 9 HG23 0.03 -0.00 -0.14 -0.04 0.93 0.77 3dufB1 ILE 9 HD13 0.27 -0.02 -0.09 -0.04 0.88 1.00 3dufB1 THR 10 H -0.01 0.45 -0.06 -0.55 8.28 8.11 3dufB1 THR 10 HA -0.02 0.09 0.47 -0.75 4.39 4.18 3dufB1 THR 10 HB -0.00 -0.01 0.16 -0.04 4.32 4.42 3dufB1 THR 10 HG23 0.01 -0.02 -0.02 -0.04 1.22 1.15 3dufB1 ASP 11 H -0.01 0.58 -0.14 -0.55 8.40 8.29 3dufB1 ASP 11 HA 0.00 0.00 0.46 -0.75 4.63 4.35 3dufB1 ASP 11 HB2 0.00 0.06 0.12 -0.04 2.71 2.85 3dufB1 ASP 11 HB3 -0.01 0.09 0.12 -0.04 2.70 2.85 3dufB1 ALA 12 H -0.06 0.55 -0.18 -0.55 8.40 8.16 3dufB1 ALA 12 HA -0.12 0.01 0.44 -0.75 4.34 3.91 3dufB1 ALA 12 HB3 -0.16 0.01 0.14 -0.04 1.41 1.36 3dufB1 LEU 13 H -0.07 0.36 -0.35 -0.55 8.37 7.77 3dufB1 LEU 13 HA -0.11 0.08 0.48 -0.75 4.35 4.04 3dufB1 LEU 13 HB2 -0.04 0.13 0.15 -0.04 1.64 1.84 3dufB1 LEU 13 HB3 -0.07 -0.04 -0.02 -0.04 1.64 1.47 3dufB1 LEU 13 HG -0.10 0.17 0.01 -0.04 1.64 1.68 3dufB1 LEU 13 HD13 -0.06 -0.02 -0.09 -0.04 0.93 0.72 3dufB1 LEU 13 HD23 -0.14 -0.01 -0.05 -0.04 0.89 0.66 3dufB1 ARG 14 H -0.01 0.48 -0.08 -0.55 8.46 8.30 3dufB1 ARG 14 HA 0.13 0.03 0.37 -0.75 4.34 4.11 3dufB1 ARG 14 HB2 0.08 0.09 0.12 -0.04 1.90 2.14 3dufB1 ARG 14 HB3 0.06 0.05 0.11 -0.04 1.80 1.98 3dufB1 ARG 14 HG2 0.24 -0.01 -0.10 -0.04 1.67 1.75 3dufB1 ARG 14 HG3 0.31 -0.01 -0.00 -0.04 1.67 1.93 3dufB1 ARG 14 HD2 0.06 -0.02 -0.04 -0.04 3.22 3.17 3dufB1 ARG 14 HD3 0.05 -0.02 -0.05 -0.04 3.22 3.16 3dufB1 ILE 15 H -0.02 0.51 -0.17 -0.55 8.25 8.02 3dufB1 ILE 15 HA 0.01 0.00 0.41 -0.75 4.18 3.84 3dufB1 ILE 15 HB -0.07 0.14 0.12 -0.04 1.89 2.04 3dufB1 ILE 15 HG12 -0.00 -0.09 -0.01 -0.04 1.49 1.35 3dufB1 ILE 15 HG13 -0.00 0.08 0.05 -0.04 1.21 1.30 3dufB1 ILE 15 HG23 -0.05 -0.02 -0.17 -0.04 0.93 0.66 3dufB1 ILE 15 HD13 -0.04 -0.05 -0.22 -0.04 0.88 0.53 3dufB1 GLU 16 H -0.10 0.44 -0.18 -0.55 8.60 8.21 3dufB1 GLU 16 HA -0.08 -0.03 0.42 -0.75 4.29 3.84 3dufB1 GLU 16 HB2 -0.12 0.09 0.11 -0.04 2.09 2.13 3dufB1 GLU 16 HB3 -0.10 0.04 0.01 -0.04 1.99 1.90 3dufB1 GLU 16 HG2 -0.11 -0.04 0.07 -0.04 2.34 2.22 3dufB1 GLU 16 HG3 -0.12 -0.00 0.02 -0.04 2.34 2.20 3dufB1 LEU 17 H -0.22 0.33 -0.43 -0.55 8.37 7.51 3dufB1 LEU 17 HA -0.28 0.16 0.47 -0.75 4.35 3.94 3dufB1 LEU 17 HB2 -0.82 0.08 0.11 -0.04 1.64 0.97 3dufB1 LEU 17 HB3 -1.64 -0.05 -0.05 -0.04 1.64 -0.13 3dufB1 LEU 17 HG -0.26 0.02 -0.07 -0.04 1.64 1.28 3dufB1 LEU 17 HD13 -0.20 -0.05 -0.14 -0.04 0.93 0.51 3dufB1 LEU 17 HD23 -0.25 0.01 -0.08 -0.04 0.89 0.53 3dufB1 LYS 18 H -0.15 0.28 -0.27 -0.55 8.42 7.72 3dufB1 LYS 18 HA 0.03 0.08 0.49 -0.75 4.32 4.16 3dufB1 LYS 18 HB2 0.03 0.11 0.21 -0.04 1.87 2.18 3dufB1 LYS 18 HB3 0.06 -0.08 -0.03 -0.04 1.79 1.70 3dufB1 LYS 18 HG2 0.34 -0.02 -0.00 -0.04 1.46 1.73 3dufB1 LYS 18 HG3 0.37 0.14 0.02 -0.04 1.46 1.95 3dufB1 LYS 18 HD2 0.16 -0.06 -0.03 -0.04 1.69 1.72 3dufB1 LYS 18 HD3 0.11 -0.03 -0.03 -0.04 1.68 1.69 3dufB1 LYS 18 HE2 0.07 0.03 -0.03 -0.04 2.99 3.02 3dufB1 LYS 18 HE3 0.09 -0.00 -0.02 -0.04 2.99 3.02 3dufB1 ASN 19 H -0.04 0.42 0.04 -0.55 8.53 8.40 3dufB1 ASN 19 HA -0.01 0.02 0.45 -0.75 4.76 4.48 3dufB1 ASN 19 HB2 -0.04 0.04 0.05 -0.04 2.88 2.90 3dufB1 ASN 19 HB3 -0.02 -0.05 0.03 -0.04 2.79 2.71 3dufB1 ASN 19 HD21 -0.02 -0.11 -0.03 -0.04 7.03 6.83 3dufB1 ASN 19 HD22 -0.03 0.01 -0.06 -0.04 7.74 7.62 3dufB1 ASP 20 H -0.06 0.43 -0.23 -0.55 8.40 7.99 3dufB1 ASP 20 HA -0.02 0.20 1.06 -0.75 4.63 5.12 3dufB1 ASP 20 HB2 -0.03 -0.06 -0.02 -0.04 2.71 2.57 3dufB1 ASP 20 HB3 -0.04 0.12 0.20 -0.04 2.70 2.95 3dufB1 PRO 21 HA 0.01 0.18 0.41 -0.51 4.44 4.53 3dufB1 PRO 21 HB2 0.02 -0.01 0.03 -0.04 2.28 2.28 3dufB1 PRO 21 HB3 0.02 0.01 0.12 -0.04 2.02 2.13 3dufB1 PRO 21 HG2 -0.01 -0.01 0.08 -0.04 2.03 2.05 3dufB1 PRO 21 HG3 -0.00 -0.01 0.08 -0.04 2.03 2.06 3dufB1 PRO 21 HD2 -0.01 0.08 0.29 -0.04 3.68 4.00 3dufB1 PRO 21 HD3 -0.00 0.20 0.08 -0.04 3.65 3.89 3dufB1 ASN 22 H 0.00 0.03 -0.37 -0.55 8.53 7.64 3dufB1 ASN 22 HA 0.12 0.07 0.45 -0.75 4.76 4.64 3dufB1 ASN 22 HB2 -0.00 -0.01 0.04 -0.04 2.88 2.87 3dufB1 ASN 22 HB3 0.02 -0.06 0.15 -0.04 2.79 2.85 3dufB1 ASN 22 HD21 -0.09 -0.07 0.03 -0.04 7.03 6.86 3dufB1 ASN 22 HD22 -0.04 -0.01 0.04 -0.04 7.74 7.68 3dufB1 VAL 23 H 0.02 0.48 -0.24 -0.55 8.24 7.95 3dufB1 VAL 23 HA 0.06 0.25 0.60 -0.75 4.13 4.29 3dufB1 VAL 23 HB -0.07 0.09 0.07 -0.04 2.12 2.17 3dufB1 VAL 23 HG13 -0.07 -0.03 -0.19 -0.04 0.97 0.64 3dufB1 VAL 23 HG23 -0.04 -0.02 0.04 -0.04 0.95 0.89 3dufB1 LEU 24 H 0.06 0.37 0.25 -0.55 8.37 8.50 3dufB1 LEU 24 HA 0.09 0.28 0.89 -0.75 4.35 4.87 3dufB1 LEU 24 HB2 0.25 -0.16 -0.02 -0.04 1.64 1.67 3dufB1 LEU 24 HB3 0.30 -0.06 -0.04 -0.04 1.64 1.81 3dufB1 LEU 24 HG 0.19 0.18 -0.43 -0.04 1.64 1.55 3dufB1 LEU 24 HD13 -0.35 -0.05 -0.09 -0.04 0.93 0.41 3dufB1 LEU 24 HD23 0.08 0.01 0.03 -0.04 0.89 0.97 3dufB1 ILE 25 H 0.04 0.79 0.33 -0.55 8.25 8.86 3dufB1 ILE 25 HA -0.23 0.26 1.00 -0.75 4.18 4.46 3dufB1 ILE 25 HB -0.04 -0.08 0.16 -0.04 1.89 1.89 3dufB1 ILE 25 HG12 -0.07 0.05 -0.28 -0.04 1.49 1.15 3dufB1 ILE 25 HG13 -0.06 -0.06 -0.08 -0.04 1.21 0.97 3dufB1 ILE 25 HG23 -0.11 -0.01 -0.10 -0.04 0.93 0.66 3dufB1 ILE 25 HD13 -0.12 0.03 -0.03 -0.04 0.88 0.72 3dufB1 PHE 26 H -0.63 0.37 0.11 -0.55 8.34 7.62 3dufB1 PHE 26 HA -0.38 0.18 0.67 -0.75 4.62 4.34 3dufB1 PHE 26 HB2 -0.68 -0.10 0.02 -0.04 3.15 2.35 3dufB1 PHE 26 HB3 -1.62 0.11 -0.15 -0.04 3.06 1.36 3dufB1 PHE 26 HD2 -0.27 -0.02 -0.38 -0.04 7.28 6.58 3dufB1 PHE 26 HE2 -0.04 0.08 -0.09 -0.04 7.38 7.28 3dufB1 PHE 26 HZ -0.02 0.02 -0.11 -0.04 7.32 7.17 3dufB1 GLY 27 H -0.02 0.42 0.29 -0.55 8.43 8.57 3dufB1 GLY 27 HA2 0.07 0.05 0.37 -0.51 4.01 3.99 3dufB1 GLY 27 HA3 -0.02 0.18 0.71 -0.51 4.01 4.37 3dufB1 GLU 28 H 0.02 0.22 0.18 -0.55 8.60 8.47 3dufB1 GLU 28 HA 0.02 0.08 0.69 -0.75 4.29 4.32 3dufB1 GLU 28 HB2 0.02 -0.02 0.21 -0.04 2.09 2.26 3dufB1 GLU 28 HB3 0.01 0.04 0.06 -0.04 1.99 2.06 3dufB1 GLU 28 HG2 0.01 0.06 0.00 -0.04 2.34 2.36 3dufB1 GLU 28 HG3 0.02 0.01 0.02 -0.04 2.34 2.35 3dufB1 ASP 29 H 0.01 0.17 0.28 -0.55 8.40 8.31 3dufB1 ASP 29 HA 0.01 -0.02 0.35 -0.75 4.63 4.21 3dufB1 ASP 29 HB2 -0.01 0.18 -0.01 -0.04 2.71 2.83 3dufB1 ASP 29 HB3 -0.01 -0.01 0.13 -0.04 2.70 2.77 3dufB1 VAL 30 H -0.01 0.25 -0.36 -0.55 8.24 7.58 3dufB1 VAL 30 HA -0.02 0.09 0.59 -0.75 4.13 4.04 3dufB1 VAL 30 HB -0.04 0.08 -0.11 -0.04 2.12 2.01 3dufB1 VAL 30 HG13 -0.04 0.00 -0.40 -0.04 0.97 0.50 3dufB1 VAL 30 HG23 -0.05 0.02 -0.38 -0.04 0.95 0.50 3dufB1 GLY 31 H 0.01 -0.07 -0.28 -0.55 8.43 7.54 3dufB1 GLY 31 HA2 0.04 0.30 0.40 -0.51 4.01 4.24 3dufB1 GLY 31 HA3 0.05 -0.01 0.25 -0.51 4.01 3.78 3dufB1 VAL 32 H 0.03 0.10 0.07 -0.55 8.24 7.89 3dufB1 VAL 32 HA 0.02 0.14 0.39 -0.75 4.13 3.91 3dufB1 VAL 32 HB 0.01 -0.07 0.07 -0.04 2.12 2.10 3dufB1 VAL 32 HG13 0.01 0.03 -0.08 -0.04 0.97 0.89 3dufB1 VAL 32 HG23 0.02 0.01 0.04 -0.04 0.95 0.98 3dufB1 ASN 33 H 0.00 -0.10 -0.32 -0.55 8.53 7.57 3dufB1 ASN 33 HA -0.01 0.18 0.46 -0.75 4.76 4.64 3dufB1 ASN 33 HB2 -0.01 -0.05 0.03 -0.04 2.88 2.80 3dufB1 ASN 33 HB3 -0.01 0.07 -0.01 -0.04 2.79 2.80 3dufB1 ASN 33 HD21 -0.05 0.07 -0.19 -0.04 7.03 6.82 3dufB1 ASN 33 HD22 -0.03 -0.04 -0.16 -0.04 7.74 7.47 3dufB1 GLY 34 H -0.00 0.04 -0.66 -0.55 8.43 7.26 3dufB1 GLY 34 HA2 -0.01 0.18 -0.11 -0.51 4.01 3.56 3dufB1 GLY 34 HA3 -0.01 0.12 0.38 -0.51 4.01 3.99 3dufB1 GLY 35 H -0.03 0.22 -0.23 -0.55 8.43 7.85 3dufB1 GLY 35 HA2 -0.04 0.13 0.24 -0.51 4.01 3.84 3dufB1 GLY 35 HA3 -0.04 -0.02 0.63 -0.51 4.01 4.07 3dufB1 VAL 36 H -0.10 0.16 0.12 -0.55 8.24 7.87 3dufB1 VAL 36 HA -0.22 0.12 0.41 -0.75 4.13 3.69 3dufB1 VAL 36 HB -0.47 -0.00 0.10 -0.04 2.12 1.70 3dufB1 VAL 36 HG13 -0.64 0.01 -0.02 -0.04 0.97 0.28 3dufB1 VAL 36 HG23 -0.09 0.00 0.08 -0.04 0.95 0.90 3dufB1 PHE 37 H -0.07 -0.01 -0.14 -0.55 8.34 7.57 3dufB1 PHE 37 HA -0.09 0.28 0.81 -0.75 4.62 4.86 3dufB1 PHE 37 HB2 -0.45 -0.04 0.02 -0.04 3.15 2.64 3dufB1 PHE 37 HB3 -0.44 0.03 0.13 -0.04 3.06 2.73 3dufB1 PHE 37 HD2 -0.03 0.01 -0.00 -0.04 7.28 7.22 3dufB1 PHE 37 HE2 -0.10 0.05 -0.00 -0.04 7.38 7.28 3dufB1 PHE 37 HZ 0.41 -0.02 -0.03 -0.04 7.32 7.64 3dufB1 ARG 38 H -0.07 0.24 -0.56 -0.55 8.46 7.52 3dufB1 ARG 38 HA -0.04 0.31 0.22 -0.75 4.34 4.08 3dufB1 ARG 38 HB2 -0.03 0.14 -0.17 -0.04 1.90 1.79 3dufB1 ARG 38 HB3 -0.03 -0.03 0.16 -0.04 1.80 1.86 3dufB1 ARG 38 HG2 -0.04 -0.03 -0.29 -0.04 1.67 1.27 3dufB1 ARG 38 HG3 -0.02 -0.02 -0.10 -0.04 1.67 1.49 3dufB1 ARG 38 HD2 -0.02 -0.07 0.01 -0.04 3.22 3.10 3dufB1 ARG 38 HD3 -0.04 0.11 -0.10 -0.04 3.22 3.15 3dufB1 ALA 39 H -0.05 -0.10 -0.16 -0.55 8.40 7.55 3dufB1 ALA 39 HA -0.06 0.18 0.53 -0.75 4.34 4.24 3dufB1 ALA 39 HB3 -0.04 -0.02 -0.01 -0.04 1.41 1.30 3dufB1 THR 40 H -0.02 0.19 -0.10 -0.55 8.28 7.79 3dufB1 THR 40 HA -0.01 0.28 0.77 -0.75 4.39 4.68 3dufB1 THR 40 HB -0.01 0.04 0.15 -0.04 4.32 4.45 3dufB1 THR 40 HG23 -0.04 -0.01 -0.14 -0.04 1.22 1.00 3dufB1 GLU 41 H -0.01 0.25 -0.53 -0.55 8.60 7.76 3dufB1 GLU 41 HA -0.00 -0.03 0.42 -0.75 4.29 3.93 3dufB1 GLU 41 HB2 -0.02 -0.01 0.08 -0.04 2.09 2.11 3dufB1 GLU 41 HB3 -0.01 0.13 0.07 -0.04 1.99 2.13 3dufB1 GLU 41 HG2 -0.01 0.01 -0.23 -0.04 2.34 2.07 3dufB1 GLU 41 HG3 -0.01 -0.07 -0.03 -0.04 2.34 2.19 3dufB1 GLY 42 H 0.00 0.14 0.13 -0.55 8.43 8.16 3dufB1 GLY 42 HA2 -0.01 -0.02 0.33 -0.51 4.01 3.80 3dufB1 GLY 42 HA3 -0.00 0.19 0.49 -0.51 4.01 4.18 3dufB1 LEU 43 H 0.04 0.36 -0.56 -0.55 8.37 7.66 3dufB1 LEU 43 HA 0.14 0.12 0.35 -0.75 4.35 4.21 3dufB1 LEU 43 HB2 0.07 0.06 0.08 -0.04 1.64 1.82 3dufB1 LEU 43 HB3 0.18 0.05 -0.07 -0.04 1.64 1.76 3dufB1 LEU 43 HG 0.05 0.05 -0.29 -0.04 1.64 1.41 3dufB1 LEU 43 HD13 0.02 0.01 -0.03 -0.04 0.93 0.89 3dufB1 LEU 43 HD23 0.16 0.02 -0.12 -0.04 0.89 0.90 3dufB1 GLN 44 H 0.06 0.21 -0.04 -0.55 8.47 8.15 3dufB1 GLN 44 HA 0.11 0.19 0.30 -0.75 4.36 4.20 3dufB1 GLN 44 HB2 0.06 0.06 0.01 -0.04 2.15 2.24 3dufB1 GLN 44 HB3 0.04 -0.03 -0.08 -0.04 2.02 1.91 3dufB1 GLN 44 HG2 0.05 -0.04 -0.33 -0.04 2.40 2.04 3dufB1 GLN 44 HG3 0.09 0.18 -0.12 -0.04 2.39 2.50 3dufB1 GLN 44 HE21 0.08 -0.21 0.08 -0.04 6.97 6.87 3dufB1 GLN 44 HE22 0.11 0.53 0.23 -0.04 7.69 8.52 3dufB1 ALA 45 H 0.01 0.06 -0.37 -0.55 8.40 7.55 3dufB1 ALA 45 HA -0.00 0.03 0.35 -0.75 4.34 3.96 3dufB1 ALA 45 HB3 -0.02 0.02 0.04 -0.04 1.41 1.41 3dufB1 GLU 46 H -0.06 0.26 -0.56 -0.55 8.60 7.69 3dufB1 GLU 46 HA -0.18 0.15 0.94 -0.75 4.29 4.44 3dufB1 GLU 46 HB2 -0.22 -0.04 0.00 -0.04 2.09 1.79 3dufB1 GLU 46 HB3 -0.45 0.08 0.10 -0.04 1.99 1.68 3dufB1 GLU 46 HG2 -0.91 0.05 -0.15 -0.04 2.34 1.28 3dufB1 GLU 46 HG3 -0.34 -0.06 0.04 -0.04 2.34 1.94 3dufB1 PHE 47 H 0.03 0.51 0.16 -0.55 8.34 8.48 3dufB1 PHE 47 HA 0.02 0.21 0.93 -0.75 4.62 5.03 3dufB1 PHE 47 HB2 0.03 0.01 0.02 -0.04 3.15 3.16 3dufB1 PHE 47 HB3 0.03 0.05 0.09 -0.04 3.06 3.19 3dufB1 PHE 47 HD2 0.01 0.01 -0.02 -0.04 7.28 7.24 3dufB1 PHE 47 HE2 0.00 -0.05 -0.07 -0.04 7.38 7.22 3dufB1 PHE 47 HZ -0.00 0.01 -0.03 -0.04 7.32 7.25 3dufB1 GLY 48 H 0.07 0.39 -0.01 -0.55 8.43 8.34 3dufB1 GLY 48 HA2 0.05 -0.01 0.39 -0.51 4.01 3.93 3dufB1 GLY 48 HA3 0.08 0.15 0.63 -0.51 4.01 4.36 3dufB1 GLU 49 H 0.05 0.14 0.18 -0.55 8.60 8.42 3dufB1 GLU 49 HA 0.12 0.39 0.56 -0.75 4.29 4.60 3dufB1 GLU 49 HB2 0.04 -0.03 0.16 -0.04 2.09 2.22 3dufB1 GLU 49 HB3 0.02 0.01 0.07 -0.04 1.99 2.05 3dufB1 GLU 49 HG2 0.05 0.04 0.06 -0.04 2.34 2.44 3dufB1 GLU 49 HG3 0.09 -0.04 0.18 -0.04 2.34 2.52 3dufB1 ASP 50 H 0.04 0.08 -0.26 -0.55 8.40 7.72 3dufB1 ASP 50 HA -0.11 0.06 0.44 -0.75 4.63 4.27 3dufB1 ASP 50 HB2 -0.02 0.07 0.09 -0.04 2.71 2.81 3dufB1 ASP 50 HB3 -0.03 -0.08 0.06 -0.04 2.70 2.62 3dufB1 ARG 51 H 0.14 0.21 -0.54 -0.55 8.46 7.72 3dufB1 ARG 51 HA 0.18 0.22 0.93 -0.75 4.34 4.91 3dufB1 ARG 51 HB2 0.15 0.07 -0.06 -0.04 1.90 2.01 3dufB1 ARG 51 HB3 0.08 0.09 0.11 -0.04 1.80 2.05 3dufB1 ARG 51 HG2 0.10 0.09 -0.14 -0.04 1.67 1.68 3dufB1 ARG 51 HG3 0.10 -0.18 -0.24 -0.04 1.67 1.32 3dufB1 ARG 51 HD2 0.10 -0.09 0.03 -0.04 3.22 3.21 3dufB1 ARG 51 HD3 0.12 0.02 0.06 -0.04 3.22 3.38 3dufB1 VAL 52 H 0.23 0.18 0.01 -0.55 8.24 8.11 3dufB1 VAL 52 HA 0.08 0.39 0.93 -0.75 4.13 4.77 3dufB1 VAL 52 HB 0.12 -0.12 0.06 -0.04 2.12 2.14 3dufB1 VAL 52 HG13 0.04 -0.06 -0.12 -0.04 0.97 0.79 3dufB1 VAL 52 HG23 0.12 0.01 -0.33 -0.04 0.95 0.71 3dufB1 PHE 53 H -0.21 0.53 0.25 -0.55 8.34 8.35 3dufB1 PHE 53 HA 0.03 -0.01 0.85 -0.75 4.62 4.73 3dufB1 PHE 53 HB2 -0.01 -0.03 0.14 -0.04 3.15 3.21 3dufB1 PHE 53 HB3 0.00 0.29 -0.04 -0.04 3.06 3.27 3dufB1 PHE 53 HD2 -0.02 0.08 -0.34 -0.04 7.28 6.96 3dufB1 PHE 53 HE2 -0.21 0.03 -0.19 -0.04 7.38 6.97 3dufB1 PHE 53 HZ -0.56 0.01 -0.14 -0.04 7.32 6.58 3dufB1 ASP 54 H 0.18 0.13 0.23 -0.55 8.40 8.39 3dufB1 ASP 54 HA 0.03 0.21 0.84 -0.75 4.63 4.97 3dufB1 ASP 54 HB2 0.07 0.10 0.10 -0.04 2.71 2.94 3dufB1 ASP 54 HB3 0.04 -0.03 0.23 -0.04 2.70 2.90 3dufB1 THR 55 H 0.05 0.18 0.20 -0.55 8.28 8.16 3dufB1 THR 55 HA 0.10 0.26 0.85 -0.75 4.39 4.85 3dufB1 THR 55 HB 0.05 0.07 0.08 -0.04 4.32 4.48 3dufB1 THR 55 HG23 0.06 0.01 -0.22 -0.04 1.22 1.03 3dufB1 PRO 56 HA 0.01 0.05 0.47 -0.51 4.44 4.47 3dufB1 PRO 56 HB2 0.01 0.00 -0.05 -0.04 2.28 2.19 3dufB1 PRO 56 HB3 0.00 0.05 0.07 -0.04 2.02 2.09 3dufB1 PRO 56 HG2 0.00 0.09 0.04 -0.04 2.03 2.12 3dufB1 PRO 56 HG3 0.01 0.06 0.03 -0.04 2.03 2.09 3dufB1 PRO 56 HD2 0.02 0.12 0.16 -0.04 3.68 3.93 3dufB1 PRO 56 HD3 0.03 0.19 0.16 -0.04 3.65 3.99 3dufB1 LEU 57 H 0.00 0.15 0.14 -0.55 8.37 8.11 3dufB1 LEU 57 HA -0.00 0.02 0.50 -0.75 4.35 4.12 3dufB1 LEU 57 HB2 -0.01 0.02 0.19 -0.04 1.64 1.80 3dufB1 LEU 57 HB3 -0.02 0.03 0.26 -0.04 1.64 1.88 3dufB1 LEU 57 HG -0.03 -0.03 0.05 -0.04 1.64 1.59 3dufB1 LEU 57 HD13 -0.03 0.01 0.05 -0.04 0.93 0.92 3dufB1 LEU 57 HD23 -0.07 -0.01 -0.12 -0.04 0.89 0.65 3dufB1 ALA 58 H 0.01 0.28 0.10 -0.55 8.40 8.24 3dufB1 ALA 58 HA -0.01 0.04 0.52 -0.75 4.34 4.13 3dufB1 ALA 58 HB3 0.00 0.07 -0.07 -0.04 1.41 1.38 3dufB1 GLU 59 H -0.00 0.21 0.13 -0.55 8.60 8.39 3dufB1 GLU 59 HA 0.04 0.10 0.42 -0.75 4.29 4.09 3dufB1 GLU 59 HB2 0.03 -0.04 0.04 -0.04 2.09 2.08 3dufB1 GLU 59 HB3 0.04 0.06 -0.01 -0.04 1.99 2.05 3dufB1 GLU 59 HG2 0.07 0.15 0.10 -0.04 2.34 2.61 3dufB1 GLU 59 HG3 0.04 -0.00 0.12 -0.04 2.34 2.45 3dufB1 SER 60 H 0.02 0.13 -0.13 -0.55 8.46 7.94 3dufB1 SER 60 HA 0.03 0.03 0.39 -0.75 4.49 4.18 3dufB1 SER 60 HB2 0.02 0.17 0.16 -0.04 3.95 4.26 3dufB1 SER 60 HB3 0.01 -0.04 0.02 -0.04 3.93 3.89 3dufB1 GLY 61 H 0.02 0.07 -0.52 -0.55 8.43 7.46 3dufB1 GLY 61 HA2 0.02 0.08 0.42 -0.51 4.01 4.01 3dufB1 GLY 61 HA3 0.02 0.08 0.25 -0.51 4.01 3.84 3dufB1 ILE 62 H 0.05 0.40 0.04 -0.55 8.25 8.19 3dufB1 ILE 62 HA 0.11 0.06 0.40 -0.75 4.18 4.01 3dufB1 ILE 62 HB 0.08 0.04 0.17 -0.04 1.89 2.13 3dufB1 ILE 62 HG12 0.10 0.02 -0.00 -0.04 1.49 1.57 3dufB1 ILE 62 HG13 0.06 0.17 0.02 -0.04 1.21 1.42 3dufB1 ILE 62 HG23 0.20 0.02 -0.07 -0.04 0.93 1.03 3dufB1 ILE 62 HD13 0.06 -0.03 0.03 -0.04 0.88 0.90 3dufB1 GLY 63 H 0.06 0.52 -0.18 -0.55 8.43 8.29 3dufB1 GLY 63 HA2 0.08 0.09 0.39 -0.51 4.01 4.06 3dufB1 GLY 63 HA3 0.05 -0.00 0.26 -0.51 4.01 3.80 3dufB1 GLY 64 H 0.04 0.38 -0.18 -0.55 8.43 8.13 3dufB1 GLY 64 HA2 0.03 0.05 0.52 -0.51 4.01 4.10 3dufB1 GLY 64 HA3 0.02 0.05 0.32 -0.51 4.01 3.89 3dufB1 LEU 65 H 0.05 0.36 -0.31 -0.55 8.37 7.92 3dufB1 LEU 65 HA -0.02 0.05 0.49 -0.75 4.35 4.12 3dufB1 LEU 65 HB2 -0.01 0.13 0.12 -0.04 1.64 1.84 3dufB1 LEU 65 HB3 -0.00 0.09 0.07 -0.04 1.64 1.76 3dufB1 LEU 65 HG -0.19 0.02 -0.04 -0.04 1.64 1.40 3dufB1 LEU 65 HD13 -0.07 -0.01 -0.01 -0.04 0.93 0.80 3dufB1 LEU 65 HD23 -0.30 -0.01 -0.07 -0.04 0.89 0.47 3dufB1 ALA 66 H 0.14 0.34 -0.21 -0.55 8.40 8.12 3dufB1 ALA 66 HA 0.29 0.06 0.36 -0.75 4.34 4.30 3dufB1 ALA 66 HB3 0.16 0.03 0.05 -0.04 1.41 1.61 3dufB1 ILE 67 H 0.06 0.30 -0.21 -0.55 8.25 7.85 3dufB1 ILE 67 HA 0.04 0.09 0.39 -0.75 4.18 3.94 3dufB1 ILE 67 HB 0.02 0.03 0.12 -0.04 1.89 2.02 3dufB1 ILE 67 HG12 0.03 -0.01 0.06 -0.04 1.49 1.53 3dufB1 ILE 67 HG13 0.04 0.18 0.13 -0.04 1.21 1.52 3dufB1 ILE 67 HG23 -0.01 -0.00 -0.16 -0.04 0.93 0.72 3dufB1 ILE 67 HD13 0.02 -0.01 0.05 -0.04 0.88 0.90 3dufB1 GLY 68 H 0.02 0.35 -0.23 -0.55 8.43 8.02 3dufB1 GLY 68 HA2 -0.02 0.01 0.34 -0.51 4.01 3.84 3dufB1 GLY 68 HA3 -0.00 0.05 0.28 -0.51 4.01 3.83 3dufB1 LEU 69 H 0.04 0.47 -0.21 -0.55 8.37 8.12 3dufB1 LEU 69 HA 0.10 0.01 0.38 -0.75 4.35 4.08 3dufB1 LEU 69 HB2 0.11 0.10 0.08 -0.04 1.64 1.89 3dufB1 LEU 69 HB3 0.08 0.01 -0.06 -0.04 1.64 1.62 3dufB1 LEU 69 HG -0.06 0.10 0.05 -0.04 1.64 1.69 3dufB1 LEU 69 HD13 -0.10 -0.03 -0.13 -0.04 0.93 0.63 3dufB1 LEU 69 HD23 -0.27 -0.01 -0.02 -0.04 0.89 0.55 3dufB1 ALA 70 H 0.08 0.39 -0.30 -0.55 8.40 8.03 3dufB1 ALA 70 HA 0.10 0.32 0.45 -0.75 4.34 4.46 3dufB1 ALA 70 HB3 0.03 0.04 0.14 -0.04 1.41 1.59 3dufB1 LEU 71 H 0.02 0.35 -0.22 -0.55 8.37 7.97 3dufB1 LEU 71 HA 0.02 0.03 0.48 -0.75 4.35 4.12 3dufB1 LEU 71 HB2 -0.04 0.17 0.13 -0.04 1.64 1.85 3dufB1 LEU 71 HB3 -0.13 -0.09 0.10 -0.04 1.64 1.49 3dufB1 LEU 71 HG -0.08 0.23 0.05 -0.04 1.64 1.81 3dufB1 LEU 71 HD13 -0.15 -0.05 -0.05 -0.04 0.93 0.63 3dufB1 LEU 71 HD23 -0.41 -0.02 -0.00 -0.04 0.89 0.41 3dufB1 GLN 72 H 0.10 0.32 -0.61 -0.55 8.47 7.74 3dufB1 GLN 72 HA 0.05 0.11 0.86 -0.75 4.36 4.63 3dufB1 GLN 72 HB2 0.24 0.07 0.16 -0.04 2.15 2.57 3dufB1 GLN 72 HB3 0.19 -0.06 0.23 -0.04 2.02 2.34 3dufB1 GLN 72 HG2 0.06 0.03 -0.09 -0.04 2.40 2.36 3dufB1 GLN 72 HG3 0.09 -0.09 0.01 -0.04 2.39 2.36 3dufB1 GLN 72 HE21 0.04 -0.05 -0.01 -0.04 6.97 6.91 3dufB1 GLN 72 HE22 0.03 -0.03 -0.12 -0.04 7.69 7.53 3dufB1 GLY 73 H 0.02 0.41 -0.45 -0.55 8.43 7.86 3dufB1 GLY 73 HA2 -0.05 0.04 0.36 -0.51 4.01 3.84 3dufB1 GLY 73 HA3 -0.14 -0.05 0.34 -0.51 4.01 3.65 3dufB1 PHE 74 H 0.22 0.33 -0.21 -0.55 8.34 8.13 3dufB1 PHE 74 HA 0.03 0.09 0.64 -0.75 4.62 4.62 3dufB1 PHE 74 HB2 0.06 -0.07 -0.15 -0.04 3.15 2.94 3dufB1 PHE 74 HB3 0.07 0.03 0.00 -0.04 3.06 3.12 3dufB1 PHE 74 HD2 0.03 0.18 0.02 -0.04 7.28 7.47 3dufB1 PHE 74 HE2 0.02 -0.03 0.01 -0.04 7.38 7.33 3dufB1 PHE 74 HZ 0.01 -0.09 -0.00 -0.04 7.32 7.19 3dufB1 ARG 75 H 0.22 0.60 0.04 -0.55 8.46 8.76 3dufB1 ARG 75 HA 0.09 0.29 0.81 -0.75 4.34 4.77 3dufB1 ARG 75 HB2 0.05 -0.05 -0.08 -0.04 1.90 1.78 3dufB1 ARG 75 HB3 0.05 -0.14 -0.00 -0.04 1.80 1.67 3dufB1 ARG 75 HG2 0.00 -0.08 0.03 -0.04 1.67 1.58 3dufB1 ARG 75 HG3 0.04 0.24 0.12 -0.04 1.67 2.03 3dufB1 ARG 75 HD2 -0.00 -0.18 -0.02 -0.04 3.22 2.98 3dufB1 ARG 75 HD3 -0.01 0.39 0.04 -0.04 3.22 3.60 3dufB1 PRO 76 HA 0.07 0.03 0.53 -0.51 4.44 4.55 3dufB1 PRO 76 HB2 0.05 -0.08 -0.00 -0.04 2.28 2.20 3dufB1 PRO 76 HB3 0.24 -0.10 0.05 -0.04 2.02 2.17 3dufB1 PRO 76 HG2 0.13 0.15 0.00 -0.04 2.03 2.28 3dufB1 PRO 76 HG3 0.20 -0.04 -0.14 -0.04 2.03 2.01 3dufB1 PRO 76 HD2 0.08 0.14 -0.04 -0.04 3.68 3.82 3dufB1 PRO 76 HD3 0.13 0.44 -0.40 -0.04 3.65 3.79 3dufB1 VAL 77 H -0.33 0.16 0.17 -0.55 8.24 7.70 3dufB1 VAL 77 HA -0.17 0.33 0.99 -0.75 4.13 4.52 3dufB1 VAL 77 HB -0.19 0.01 0.34 -0.04 2.12 2.24 3dufB1 VAL 77 HG13 -0.16 -0.05 0.10 -0.04 0.97 0.83 3dufB1 VAL 77 HG23 -0.10 0.03 -0.10 -0.04 0.95 0.75 3dufB1 PRO 78 HA -0.78 0.20 0.64 -0.51 4.44 3.99 3dufB1 PRO 78 HB2 -0.14 -0.10 -0.04 -0.04 2.28 1.96 3dufB1 PRO 78 HB3 -0.48 0.02 0.05 -0.04 2.02 1.56 3dufB1 PRO 78 HG2 -0.11 -0.05 -0.08 -0.04 2.03 1.75 3dufB1 PRO 78 HG3 -0.07 0.00 -0.08 -0.04 2.03 1.84 3dufB1 PRO 78 HD2 -0.17 0.36 -0.09 -0.04 3.68 3.74 3dufB1 PRO 78 HD3 -0.34 0.03 -0.08 -0.04 3.65 3.22 3dufB1 GLU 79 H -0.15 0.24 0.37 -0.55 8.60 8.51 3dufB1 GLU 79 HA -0.04 0.32 1.02 -0.75 4.29 4.83 3dufB1 GLU 79 HB2 -0.08 0.12 -0.09 -0.04 2.09 2.00 3dufB1 GLU 79 HB3 -0.06 -0.11 0.04 -0.04 1.99 1.81 3dufB1 GLU 79 HG2 0.00 -0.12 -0.68 -0.04 2.34 1.50 3dufB1 GLU 79 HG3 0.01 0.15 -0.11 -0.04 2.34 2.34 3dufB1 ILE 80 H 0.04 0.65 0.21 -0.55 8.25 8.61 3dufB1 ILE 80 HA 0.08 -0.01 0.77 -0.75 4.18 4.27 3dufB1 ILE 80 HB 0.15 0.05 0.02 -0.04 1.89 2.07 3dufB1 ILE 80 HG12 0.07 -0.04 -0.12 -0.04 1.49 1.36 3dufB1 ILE 80 HG13 0.06 0.07 -0.20 -0.04 1.21 1.10 3dufB1 ILE 80 HG23 0.14 -0.02 -0.09 -0.04 0.93 0.93 3dufB1 ILE 80 HD13 0.12 -0.00 -0.12 -0.04 0.88 0.84 3dufB1 GLN 81 H 0.13 0.09 0.14 -0.55 8.47 8.28 3dufB1 GLN 81 HA -0.03 0.07 0.33 -0.75 4.36 3.98 3dufB1 GLN 81 HB2 0.11 -0.03 0.19 -0.04 2.15 2.38 3dufB1 GLN 81 HB3 0.39 -0.02 0.08 -0.04 2.02 2.43 3dufB1 GLN 81 HG2 -0.09 0.01 0.02 -0.04 2.40 2.31 3dufB1 GLN 81 HG3 -0.03 -0.00 0.10 -0.04 2.39 2.43 3dufB1 GLN 81 HE21 0.05 -0.01 -0.03 -0.04 6.97 6.94 3dufB1 GLN 81 HE22 0.02 0.10 0.00 -0.04 7.69 7.77 3dufB1 PHE 82 H 0.34 0.14 -0.12 -0.55 8.34 8.15 3dufB1 PHE 82 HA 0.02 0.31 0.76 -0.75 4.62 4.96 3dufB1 PHE 82 HB2 -0.86 -0.09 0.07 -0.04 3.15 2.23 3dufB1 PHE 82 HB3 -0.51 -0.02 0.21 -0.04 3.06 2.69 3dufB1 PHE 82 HD2 0.11 0.00 -0.03 -0.04 7.28 7.32 3dufB1 PHE 82 HE2 0.26 -0.02 -0.02 -0.04 7.38 7.56 3dufB1 PHE 82 HZ 0.40 0.01 -0.01 -0.04 7.32 7.68 3dufB1 PHE 83 H 0.21 0.62 0.25 -0.55 8.34 8.86 3dufB1 PHE 83 HA -0.06 0.11 0.43 -0.75 4.62 4.34 3dufB1 PHE 83 HB2 -0.04 0.17 -0.07 -0.04 3.15 3.17 3dufB1 PHE 83 HB3 -0.08 -0.02 -0.04 -0.04 3.06 2.87 3dufB1 PHE 83 HD2 -0.12 -0.08 -0.11 -0.04 7.28 6.93 3dufB1 PHE 83 HE2 -0.11 0.03 -0.27 -0.04 7.38 6.99 3dufB1 PHE 83 HZ -0.10 0.05 -0.10 -0.04 7.32 7.13 3dufB1 GLY 84 H -0.25 0.21 -0.20 -0.55 8.43 7.64 3dufB1 GLY 84 HA2 -0.34 -0.03 0.38 -0.51 4.01 3.50 3dufB1 GLY 84 HA3 -0.42 0.40 0.31 -0.51 4.01 3.80 3dufB1 PHE 85 H -0.40 0.32 -0.48 -0.55 8.34 7.23 3dufB1 PHE 85 HA -0.07 0.14 0.61 -0.75 4.62 4.54 3dufB1 PHE 85 HB2 -0.01 0.11 0.10 -0.04 3.15 3.32 3dufB1 PHE 85 HB3 -0.01 -0.08 0.20 -0.04 3.06 3.12 3dufB1 PHE 85 HD2 0.03 -0.07 -0.01 -0.04 7.28 7.19 3dufB1 PHE 85 HE2 0.05 0.03 -0.05 -0.04 7.38 7.37 3dufB1 PHE 85 HZ -0.47 0.04 -0.06 -0.04 7.32 6.79 3dufB1 VAL 86 H -0.44 0.59 -0.49 -0.55 8.24 7.35 3dufB1 VAL 86 HA -0.12 0.04 0.40 -0.75 4.13 3.70 3dufB1 VAL 86 HB -1.06 0.06 0.09 -0.04 2.12 1.17 3dufB1 VAL 86 HG13 -0.89 0.02 -0.14 -0.04 0.97 -0.08 3dufB1 VAL 86 HG23 -0.20 -0.01 -0.04 -0.04 0.95 0.66 3dufB1 TYR 87 H -0.22 0.25 -0.35 -0.55 8.29 7.42 3dufB1 TYR 87 HA -0.06 0.09 0.40 -0.75 4.56 4.24 3dufB1 TYR 87 HB2 -0.00 0.02 0.03 -0.04 3.06 3.07 3dufB1 TYR 87 HB3 -0.02 0.04 0.04 -0.04 2.98 2.99 3dufB1 TYR 87 HD2 -0.03 0.02 0.03 -0.04 7.15 7.13 3dufB1 TYR 87 HE2 -0.04 -0.01 0.01 -0.04 6.85 6.77 3dufB1 GLU 88 H 0.09 0.32 -0.32 -0.55 8.60 8.15 3dufB1 GLU 88 HA 0.06 0.16 0.54 -0.75 4.29 4.29 3dufB1 GLU 88 HB2 0.06 0.19 0.16 -0.04 2.09 2.46 3dufB1 GLU 88 HB3 0.03 -0.19 0.01 -0.04 1.99 1.80 3dufB1 GLU 88 HG2 0.00 -0.04 0.08 -0.04 2.34 2.34 3dufB1 GLU 88 HG3 0.03 0.05 0.09 -0.04 2.34 2.46 3dufB1 VAL 89 H 0.02 0.32 -0.31 -0.55 8.24 7.72 3dufB1 VAL 89 HA 0.03 0.16 0.81 -0.75 4.13 4.37 3dufB1 VAL 89 HB 0.03 -0.12 -0.22 -0.04 2.12 1.77 3dufB1 VAL 89 HG13 0.02 0.02 -0.08 -0.04 0.97 0.89 3dufB1 VAL 89 HG23 0.04 0.00 0.01 -0.04 0.95 0.96 3dufB1 MET 90 H 0.04 0.26 -0.33 -0.55 8.47 7.90 3dufB1 MET 90 HA 0.02 0.05 0.34 -0.75 4.52 4.17 3dufB1 MET 90 HB2 0.05 0.10 0.10 -0.04 2.15 2.36 3dufB1 MET 90 HB3 0.04 0.03 -0.07 -0.04 2.03 1.99 3dufB1 MET 90 HG2 0.09 0.03 0.08 -0.04 2.63 2.79 3dufB1 MET 90 HG3 0.13 0.01 0.02 -0.04 2.56 2.69 3dufB1 MET 90 HE3 0.04 0.02 -0.07 -0.04 2.10 2.05 3dufB1 ASP 91 H 0.03 0.15 -0.25 -0.55 8.40 7.79 3dufB1 ASP 91 HA 0.02 0.08 0.44 -0.75 4.63 4.41 3dufB1 ASP 91 HB2 0.02 0.03 0.04 -0.04 2.71 2.76 3dufB1 ASP 91 HB3 0.02 -0.00 0.00 -0.04 2.70 2.67 3dufB1 SER 92 H 0.02 0.13 -0.21 -0.55 8.46 7.85 3dufB1 SER 92 HA 0.02 0.12 0.44 -0.75 4.49 4.32 3dufB1 SER 92 HB2 0.03 0.01 0.08 -0.04 3.95 4.04 3dufB1 SER 92 HB3 0.03 0.08 -0.12 -0.04 3.93 3.88 3dufB1 ILE 93 H 0.03 0.38 -0.21 -0.55 8.25 7.89 3dufB1 ILE 93 HA 0.03 0.13 0.54 -0.75 4.18 4.13 3dufB1 ILE 93 HB 0.03 -0.00 0.07 -0.04 1.89 1.95 3dufB1 ILE 93 HG12 0.04 0.05 -0.09 -0.04 1.49 1.46 3dufB1 ILE 93 HG13 0.04 0.03 -0.05 -0.04 1.21 1.19 3dufB1 ILE 93 HG23 0.05 0.01 -0.20 -0.04 0.93 0.75 3dufB1 ILE 93 HD13 0.07 -0.02 -0.10 -0.04 0.88 0.80 3dufB1 CYS 94 H 0.02 0.54 0.08 -0.55 8.50 8.60 3dufB1 CYS 94 HA 0.02 0.22 0.70 -0.75 4.58 4.75 3dufB1 CYS 94 HB2 0.02 0.01 0.03 -0.04 2.97 3.00 3dufB1 CYS 94 HB3 0.01 0.05 -0.01 -0.04 2.97 2.98 3dufB1 GLY 95 H 0.02 0.19 0.06 -0.55 8.43 8.15 3dufB1 GLY 95 HA2 0.01 0.14 0.62 -0.51 4.01 4.27 3dufB1 GLY 95 HA3 0.01 -0.06 0.35 -0.51 4.01 3.80 3dufB1 GLN 96 H 0.02 0.01 -0.58 -0.55 8.47 7.37 3dufB1 GLN 96 HA 0.02 0.28 1.09 -0.75 4.36 5.00 3dufB1 GLN 96 HB2 0.02 0.16 0.27 -0.04 2.15 2.57 3dufB1 GLN 96 HB3 0.02 -0.00 0.03 -0.04 2.02 2.02 3dufB1 GLN 96 HG2 0.02 0.12 -0.27 -0.04 2.40 2.23 3dufB1 GLN 96 HG3 0.01 -0.08 -0.10 -0.04 2.39 2.19 3dufB1 GLN 96 HE21 0.02 -0.00 -0.08 -0.04 6.97 6.86 3dufB1 GLN 96 HE22 0.01 -0.11 -0.22 -0.04 7.69 7.33 3dufB1 MET 97 H 0.03 0.57 0.21 -0.55 8.47 8.73 3dufB1 MET 97 HA 0.04 0.00 0.33 -0.75 4.52 4.13 3dufB1 MET 97 HB2 0.04 0.04 0.11 -0.04 2.15 2.30 3dufB1 MET 97 HB3 0.03 -0.03 0.16 -0.04 2.03 2.16 3dufB1 MET 97 HG2 0.03 0.11 0.30 -0.04 2.63 3.04 3dufB1 MET 97 HG3 0.03 0.07 -0.06 -0.04 2.56 2.56 3dufB1 MET 97 HE3 0.04 -0.00 -0.08 -0.04 2.10 2.02 3dufB1 ALA 98 H 0.03 0.26 -0.29 -0.55 8.40 7.85 3dufB1 ALA 98 HA 0.03 0.17 0.50 -0.75 4.34 4.29 3dufB1 ALA 98 HB3 0.01 0.03 -0.03 -0.04 1.41 1.38 3dufB1 ARG 99 H 0.03 0.45 -0.39 -0.55 8.46 8.00 3dufB1 ARG 99 HA 0.04 0.18 0.93 -0.75 4.34 4.73 3dufB1 ARG 99 HB2 0.06 0.09 -0.06 -0.04 1.90 1.94 3dufB1 ARG 99 HB3 0.05 -0.09 0.10 -0.04 1.80 1.81 3dufB1 ARG 99 HG2 -0.03 0.06 -0.22 -0.04 1.67 1.43 3dufB1 ARG 99 HG3 0.01 0.00 -0.28 -0.04 1.67 1.36 3dufB1 ARG 99 HD2 0.02 0.07 -0.02 -0.04 3.22 3.25 3dufB1 ARG 99 HD3 -0.03 -0.08 -0.01 -0.04 3.22 3.06 3dufB1 ILE 100 H 0.07 0.32 -0.18 -0.55 8.25 7.91 3dufB1 ILE 100 HA 0.08 0.04 0.36 -0.75 4.18 3.91 3dufB1 ILE 100 HB 0.07 0.11 0.05 -0.04 1.89 2.08 3dufB1 ILE 100 HG12 0.04 0.12 -0.19 -0.04 1.49 1.41 3dufB1 ILE 100 HG13 0.02 -0.02 -0.13 -0.04 1.21 1.04 3dufB1 ILE 100 HG23 0.08 0.03 -0.37 -0.04 0.93 0.63 3dufB1 ILE 100 HD13 -0.01 -0.01 -0.08 -0.04 0.88 0.74 3dufB1 ARG 101 H 0.11 0.20 -0.10 -0.55 8.46 8.11 3dufB1 ARG 101 HA 0.13 0.34 0.43 -0.75 4.34 4.49 3dufB1 ARG 101 HB2 0.13 0.02 0.19 -0.04 1.90 2.20 3dufB1 ARG 101 HB3 0.11 -0.03 0.11 -0.04 1.80 1.95 3dufB1 ARG 101 HG2 0.08 -0.10 -0.16 -0.04 1.67 1.45 3dufB1 ARG 101 HG3 0.10 0.15 0.06 -0.04 1.67 1.94 3dufB1 ARG 101 HD2 0.06 -0.03 -0.02 -0.04 3.22 3.20 3dufB1 ARG 101 HD3 0.04 -0.01 -0.03 -0.04 3.22 3.18 3dufB1 TYR 102 H 0.22 0.14 -0.20 -0.55 8.29 7.90 3dufB1 TYR 102 HA 0.03 0.03 0.42 -0.75 4.56 4.28 3dufB1 TYR 102 HB2 0.02 -0.00 0.09 -0.04 3.06 3.13 3dufB1 TYR 102 HB3 0.03 0.07 0.12 -0.04 2.98 3.16 3dufB1 TYR 102 HD2 0.02 0.03 -0.08 -0.04 7.15 7.08 3dufB1 TYR 102 HE2 0.01 -0.02 -0.03 -0.04 6.85 6.77 3dufB1 ARG 103 H 0.25 0.68 -0.07 -0.55 8.46 8.77 3dufB1 ARG 103 HA 0.05 -0.02 0.42 -0.75 4.34 4.03 3dufB1 ARG 103 HB2 0.16 0.03 0.11 -0.04 1.90 2.16 3dufB1 ARG 103 HB3 0.11 0.07 0.13 -0.04 1.80 2.07 3dufB1 ARG 103 HG2 0.06 -0.00 -0.21 -0.04 1.67 1.48 3dufB1 ARG 103 HG3 0.07 -0.06 0.04 -0.04 1.67 1.68 3dufB1 ARG 103 HD2 0.05 0.01 -0.06 -0.04 3.22 3.17 3dufB1 ARG 103 HD3 0.04 -0.06 -0.04 -0.04 3.22 3.12 3dufB1 THR 104 H 0.09 0.55 -0.27 -0.55 8.28 8.10 3dufB1 THR 104 HA 0.05 0.15 0.81 -0.75 4.39 4.65 3dufB1 THR 104 HB 0.16 -0.06 0.22 -0.04 4.32 4.60 3dufB1 THR 104 HG23 0.22 0.02 -0.01 -0.04 1.22 1.40 3dufB1 GLY 105 H -0.06 0.49 -0.45 -0.55 8.43 7.86 3dufB1 GLY 105 HA2 -0.07 0.03 0.37 -0.51 4.01 3.82 3dufB1 GLY 105 HA3 -0.05 -0.04 0.36 -0.51 4.01 3.77 3dufB1 GLY 106 H 0.04 0.68 -0.12 -0.55 8.43 8.48 3dufB1 GLY 106 HA2 0.05 -0.02 0.28 -0.51 4.01 3.81 3dufB1 GLY 106 HA3 0.01 0.05 0.52 -0.51 4.01 4.08 3dufB1 ARG 107 H 0.00 0.54 -0.21 -0.55 8.46 8.24 3dufB1 ARG 107 HA -0.11 0.05 0.52 -0.75 4.34 4.05 3dufB1 ARG 107 HB2 -0.10 -0.01 0.11 -0.04 1.90 1.86 3dufB1 ARG 107 HB3 -0.07 0.03 0.19 -0.04 1.80 1.91 3dufB1 ARG 107 HG2 -0.31 -0.06 -0.00 -0.04 1.67 1.25 3dufB1 ARG 107 HG3 -1.08 0.01 -0.29 -0.04 1.67 0.27 3dufB1 ARG 107 HD2 -0.29 0.04 0.10 -0.04 3.22 3.03 3dufB1 ARG 107 HD3 -0.17 -0.02 0.05 -0.04 3.22 3.04 3dufB1 TYR 108 H 0.12 0.07 -0.00 -0.55 8.29 7.93 3dufB1 TYR 108 HA -0.01 0.25 0.86 -0.75 4.56 4.91 3dufB1 TYR 108 HB2 0.01 -0.06 -0.05 -0.04 3.06 2.92 3dufB1 TYR 108 HB3 -0.03 0.05 0.03 -0.04 2.98 2.99 3dufB1 TYR 108 HD2 -0.02 0.03 0.04 -0.04 7.15 7.16 3dufB1 TYR 108 HE2 -0.00 0.01 0.02 -0.04 6.85 6.84 3dufB1 HIS 109 H -0.09 0.37 0.17 -0.55 8.41 8.31 3dufB1 HIS 109 HA 0.08 -0.04 0.56 -0.75 4.63 4.48 3dufB1 HIS 109 HB2 0.05 0.08 0.13 -0.04 3.26 3.48 3dufB1 HIS 109 HB3 0.05 0.05 -0.20 -0.04 3.20 3.06 3dufB1 HIS 109 HD2 0.02 0.04 -0.17 -0.04 6.97 6.82 3dufB1 HIS 109 HE1 0.02 0.05 -0.01 -0.04 7.75 7.76 3dufB1 MET 110 H 0.17 0.15 0.14 -0.55 8.47 8.38 3dufB1 MET 110 HA 0.04 0.30 1.03 -0.75 4.52 5.13 3dufB1 MET 110 HB2 0.07 0.05 0.28 -0.04 2.15 2.51 3dufB1 MET 110 HB3 0.05 -0.05 0.08 -0.04 2.03 2.08 3dufB1 MET 110 HG2 0.06 -0.13 -0.29 -0.04 2.63 2.23 3dufB1 MET 110 HG3 0.05 0.09 0.14 -0.04 2.56 2.80 3dufB1 MET 110 HE3 -0.01 0.10 -0.09 -0.04 2.10 2.06 3dufB1 PRO 111 HA 0.09 0.14 0.23 -0.51 4.44 4.39 3dufB1 PRO 111 HB2 0.08 0.09 0.19 -0.04 2.28 2.60 3dufB1 PRO 111 HB3 0.18 -0.05 0.10 -0.04 2.02 2.20 3dufB1 PRO 111 HG2 0.08 0.09 0.17 -0.04 2.03 2.33 3dufB1 PRO 111 HG3 0.10 0.04 0.04 -0.04 2.03 2.17 3dufB1 PRO 111 HD2 0.00 0.10 0.17 -0.04 3.68 3.91 3dufB1 PRO 111 HD3 0.13 0.05 -0.16 -0.04 3.65 3.63 3dufB1 ILE 112 H 0.05 0.57 -0.19 -0.55 8.25 8.13 3dufB1 ILE 112 HA 0.01 0.39 0.88 -0.75 4.18 4.71 3dufB1 ILE 112 HB 0.03 -0.07 -0.02 -0.04 1.89 1.80 3dufB1 ILE 112 HG12 0.06 0.07 -0.19 -0.04 1.49 1.38 3dufB1 ILE 112 HG13 0.05 -0.05 -0.48 -0.04 1.21 0.69 3dufB1 ILE 112 HG23 0.00 -0.05 -0.29 -0.04 0.93 0.55 3dufB1 ILE 112 HD13 0.05 -0.03 -0.16 -0.04 0.88 0.69 3dufB1 THR 113 H -0.05 0.60 0.26 -0.55 8.28 8.55 3dufB1 THR 113 HA -0.02 0.22 1.10 -0.75 4.39 4.94 3dufB1 THR 113 HB -0.09 0.03 0.17 -0.04 4.32 4.39 3dufB1 THR 113 HG23 -0.09 -0.06 -0.22 -0.04 1.22 0.82 3dufB1 ILE 114 H 0.00 0.57 0.32 -0.55 8.25 8.59 3dufB1 ILE 114 HA -0.05 0.35 0.97 -0.75 4.18 4.69 3dufB1 ILE 114 HB 0.03 -0.06 0.14 -0.04 1.89 1.96 3dufB1 ILE 114 HG12 -0.01 0.01 -0.17 -0.04 1.49 1.28 3dufB1 ILE 114 HG13 -0.00 0.07 -0.27 -0.04 1.21 0.96 3dufB1 ILE 114 HG23 0.05 -0.04 -0.26 -0.04 0.93 0.64 3dufB1 ILE 114 HD13 0.04 -0.03 -0.12 -0.04 0.88 0.74 3dufB1 ARG 115 H -0.04 0.61 0.27 -0.55 8.46 8.75 3dufB1 ARG 115 HA 0.15 0.20 0.77 -0.75 4.34 4.71 3dufB1 ARG 115 HB2 -0.02 0.09 0.16 -0.04 1.90 2.10 3dufB1 ARG 115 HB3 0.08 -0.11 -0.02 -0.04 1.80 1.70 3dufB1 ARG 115 HG2 0.05 -0.03 -0.01 -0.04 1.67 1.65 3dufB1 ARG 115 HG3 -0.08 0.12 -0.05 -0.04 1.67 1.61 3dufB1 ARG 115 HD2 -0.11 0.05 -0.06 -0.04 3.22 3.06 3dufB1 ARG 115 HD3 -0.07 0.06 -0.05 -0.04 3.22 3.13 3dufB1 SER 116 H 0.06 0.49 0.31 -0.55 8.46 8.78 3dufB1 SER 116 HA 0.05 0.21 0.51 -0.75 4.49 4.50 3dufB1 SER 116 HB2 0.10 0.09 -0.37 -0.04 3.95 3.72 3dufB1 SER 116 HB3 -0.05 -0.11 -0.10 -0.04 3.93 3.64 3dufB1 PRO 117 HA -0.02 0.38 0.99 -0.51 4.44 5.28 3dufB1 PRO 117 HB2 -0.20 -0.03 0.15 -0.04 2.28 2.15 3dufB1 PRO 117 HB3 -0.04 -0.00 0.14 -0.04 2.02 2.07 3dufB1 PRO 117 HG2 -0.20 -0.02 0.27 -0.04 2.03 2.04 3dufB1 PRO 117 HG3 -0.03 0.02 0.16 -0.04 2.03 2.13 3dufB1 PRO 117 HD2 -0.02 0.27 0.14 -0.04 3.68 4.03 3dufB1 PRO 117 HD3 0.06 0.10 0.09 -0.04 3.65 3.87 3dufB1 PHE 118 H -0.20 0.41 0.40 -0.55 8.34 8.39 3dufB1 PHE 118 HA -0.08 0.22 0.74 -0.75 4.62 4.75 3dufB1 PHE 118 HB2 -0.08 0.18 0.19 -0.04 3.15 3.41 3dufB1 PHE 118 HB3 -0.08 0.03 -0.23 -0.04 3.06 2.74 3dufB1 PHE 118 HD2 -0.15 0.05 -0.09 -0.04 7.28 7.04 3dufB1 PHE 118 HE2 -0.05 0.03 -0.22 -0.04 7.38 7.09 3dufB1 PHE 118 HZ 0.05 -0.03 -0.05 -0.04 7.32 7.25 3dufB1 GLY 119 H -0.13 0.36 0.07 -0.55 8.43 8.19 3dufB1 GLY 119 HA2 -0.34 -0.00 0.44 -0.51 4.01 3.60 3dufB1 GLY 119 HA3 -1.58 0.03 0.76 -0.51 4.01 2.72 3dufB1 GLY 120 H 0.06 0.11 0.20 -0.55 8.43 8.26 3dufB1 GLY 120 HA2 0.03 0.14 0.93 -0.51 4.01 4.60 3dufB1 GLY 120 HA3 0.29 0.06 0.37 -0.51 4.01 4.22 3dufB1 GLY 121 H 0.10 0.03 0.21 -0.55 8.43 8.23 3dufB1 GLY 121 HA2 0.00 0.06 0.33 -0.51 4.01 3.90 3dufB1 GLY 121 HA3 0.03 0.27 0.93 -0.51 4.01 4.73 3dufB1 VAL 122 H 0.00 -0.05 0.06 -0.55 8.24 7.70 3dufB1 VAL 122 HA -0.10 0.31 0.87 -0.75 4.13 4.45 3dufB1 VAL 122 HB 0.06 0.08 0.11 -0.04 2.12 2.33 3dufB1 VAL 122 HG13 0.02 0.02 -0.23 -0.04 0.97 0.73 3dufB1 VAL 122 HG23 0.05 -0.02 -0.18 -0.04 0.95 0.76 3dufB1 HIS 123 H -0.06 -0.08 0.04 -0.55 8.41 7.76 3dufB1 HIS 123 HA 0.05 -0.05 0.41 -0.75 4.63 4.28 3dufB1 HIS 123 HB2 0.04 0.20 -0.06 -0.04 3.26 3.40 3dufB1 HIS 123 HB3 0.03 -0.01 0.16 -0.04 3.20 3.33 3dufB1 HIS 123 HD2 0.03 0.06 -0.09 -0.04 6.97 6.93 3dufB1 HIS 123 HE1 0.04 -0.05 0.02 -0.04 7.75 7.72 3dufB1 THR 124 H 0.08 -0.09 0.05 -0.55 8.28 7.77 3dufB1 THR 124 HA -0.02 0.24 0.48 -0.75 4.39 4.35 3dufB1 THR 124 HB -0.22 0.08 0.09 -0.04 4.32 4.23 3dufB1 THR 124 HG23 0.10 -0.01 -0.11 -0.04 1.22 1.15 3dufB1 PRO 125 HA -0.11 0.08 0.53 -0.51 4.44 4.43 3dufB1 PRO 125 HB2 -0.22 0.03 0.12 -0.04 2.28 2.17 3dufB1 PRO 125 HB3 -0.16 0.07 0.14 -0.04 2.02 2.02 3dufB1 PRO 125 HG2 -1.65 0.03 -0.03 -0.04 2.03 0.34 3dufB1 PRO 125 HG3 -0.44 0.08 0.06 -0.04 2.03 1.69 3dufB1 PRO 125 HD2 -0.42 0.06 0.20 -0.04 3.68 3.48 3dufB1 PRO 125 HD3 -0.19 0.21 0.17 -0.04 3.65 3.80 3dufB1 GLU 126 H -0.08 0.13 0.14 -0.55 8.60 8.24 3dufB1 GLU 126 HA -0.08 0.02 0.37 -0.75 4.29 3.84 3dufB1 GLU 126 HB2 -0.06 0.02 0.15 -0.04 2.09 2.15 3dufB1 GLU 126 HB3 -0.00 0.04 0.05 -0.04 1.99 2.04 3dufB1 GLU 126 HG2 -0.05 -0.07 0.01 -0.04 2.34 2.19 3dufB1 GLU 126 HG3 -0.17 0.03 0.04 -0.04 2.34 2.20 3dufB1 LEU 127 H -0.06 0.13 0.15 -0.55 8.37 8.04 3dufB1 LEU 127 HA -0.10 -0.07 0.35 -0.75 4.35 3.77 3dufB1 LEU 127 HB2 0.09 0.12 -0.50 -0.04 1.64 1.31 3dufB1 LEU 127 HB3 -0.01 -0.00 0.15 -0.04 1.64 1.74 3dufB1 LEU 127 HG 0.02 -0.04 0.04 -0.04 1.64 1.62 3dufB1 LEU 127 HD13 0.11 0.02 -0.04 -0.04 0.93 0.98 3dufB1 LEU 127 HD23 0.05 0.00 0.07 -0.04 0.89 0.97 3dufB1 HIS 128 H -0.09 0.19 -0.21 -0.55 8.41 7.76 3dufB1 HIS 128 HA -0.61 0.13 0.88 -0.75 4.63 4.28 3dufB1 HIS 128 HB2 -0.34 0.11 -0.01 -0.04 3.26 2.98 3dufB1 HIS 128 HB3 -0.69 0.01 -0.04 -0.04 3.20 2.43 3dufB1 HIS 128 HD2 -1.35 0.01 -0.02 -0.04 6.97 5.57 3dufB1 HIS 128 HE1 0.12 0.00 -0.08 -0.04 7.75 7.75 3dufB1 SER 129 H -0.30 0.05 0.05 -0.55 8.46 7.71 3dufB1 SER 129 HA -0.20 0.29 0.70 -0.75 4.49 4.53 3dufB1 SER 129 HB2 -0.79 0.01 -0.01 -0.04 3.95 3.13 3dufB1 SER 129 HB3 -0.45 -0.11 -0.28 -0.04 3.93 3.05 3dufB1 ASP 130 H -0.33 0.01 -0.32 -0.55 8.40 7.21 3dufB1 ASP 130 HA -0.23 0.05 0.29 -0.75 4.63 4.00 3dufB1 ASP 130 HB2 -0.15 0.01 -0.08 -0.04 2.71 2.45 3dufB1 ASP 130 HB3 -0.04 0.04 -0.16 -0.04 2.70 2.50 3dufB1 SER 131 H 0.13 0.20 0.10 -0.55 8.46 8.36 3dufB1 SER 131 HA 0.26 0.15 0.83 -0.75 4.49 4.98 3dufB1 SER 131 HB2 0.24 0.05 0.18 -0.04 3.95 4.38 3dufB1 SER 131 HB3 0.21 -0.08 0.13 -0.04 3.93 4.15 3dufB1 LEU 132 H 0.20 0.28 -0.06 -0.55 8.37 8.24 3dufB1 LEU 132 HA 0.09 0.23 0.96 -0.75 4.35 4.87 3dufB1 LEU 132 HB2 -0.09 0.10 -0.02 -0.04 1.64 1.59 3dufB1 LEU 132 HB3 -0.08 0.03 0.13 -0.04 1.64 1.68 3dufB1 LEU 132 HG -0.05 -0.13 -0.40 -0.04 1.64 1.01 3dufB1 LEU 132 HD13 -0.60 0.06 -0.05 -0.04 0.93 0.30 3dufB1 LEU 132 HD23 0.05 0.05 -0.15 -0.04 0.89 0.81 3dufB1 GLU 133 H 0.03 0.08 -0.20 -0.55 8.60 7.97 3dufB1 GLU 133 HA -0.03 0.14 0.28 -0.75 4.29 3.93 3dufB1 GLU 133 HB2 -0.12 0.13 -0.06 -0.04 2.09 1.99 3dufB1 GLU 133 HB3 -0.22 0.00 0.02 -0.04 1.99 1.75 3dufB1 GLU 133 HG2 0.05 0.01 -0.18 -0.04 2.34 2.18 3dufB1 GLU 133 HG3 0.06 0.06 -0.12 -0.04 2.34 2.29 3dufB1 GLY 134 H 0.06 -0.03 -0.39 -0.55 8.43 7.52 3dufB1 GLY 134 HA2 0.01 0.15 0.24 -0.51 4.01 3.89 3dufB1 GLY 134 HA3 0.04 0.07 0.23 -0.51 4.01 3.84 3dufB1 LEU 135 H 0.06 0.32 -0.30 -0.55 8.37 7.90 3dufB1 LEU 135 HA 0.04 0.15 0.48 -0.75 4.35 4.26 3dufB1 LEU 135 HB2 0.04 0.02 0.11 -0.04 1.64 1.76 3dufB1 LEU 135 HB3 0.04 0.04 -0.03 -0.04 1.64 1.65 3dufB1 LEU 135 HG 0.06 -0.10 0.05 -0.04 1.64 1.60 3dufB1 LEU 135 HD13 0.11 -0.00 -0.02 -0.04 0.93 0.98 3dufB1 LEU 135 HD23 0.08 0.02 -0.05 -0.04 0.89 0.90 3dufB1 VAL 136 H 0.08 0.15 -0.06 -0.55 8.24 7.86 3dufB1 VAL 136 HA 0.04 0.11 0.38 -0.75 4.13 3.91 3dufB1 VAL 136 HB 0.05 0.09 -0.04 -0.04 2.12 2.17 3dufB1 VAL 136 HG13 0.16 -0.01 -0.06 -0.04 0.97 1.02 3dufB1 VAL 136 HG23 0.05 0.00 -0.06 -0.04 0.95 0.90 3dufB1 ALA 137 H 0.01 0.19 -0.49 -0.55 8.40 7.56 3dufB1 ALA 137 HA -0.03 0.08 0.31 -0.75 4.34 3.95 3dufB1 ALA 137 HB3 -0.04 0.01 -0.03 -0.04 1.41 1.31 3dufB1 GLN 138 H 0.01 0.29 -0.57 -0.55 8.47 7.65 3dufB1 GLN 138 HA -0.01 0.13 0.64 -0.75 4.36 4.36 3dufB1 GLN 138 HB2 0.01 0.11 0.08 -0.04 2.15 2.31 3dufB1 GLN 138 HB3 0.00 -0.05 0.11 -0.04 2.02 2.04 3dufB1 GLN 138 HG2 -0.00 -0.04 -0.06 -0.04 2.40 2.26 3dufB1 GLN 138 HG3 0.01 0.25 0.04 -0.04 2.39 2.65 3dufB1 GLN 138 HE21 0.01 -0.04 -0.02 -0.04 6.97 6.88 3dufB1 GLN 138 HE22 0.01 -0.03 -0.03 -0.04 7.69 7.60 3dufB1 GLN 139 H -0.00 0.29 -0.44 -0.55 8.47 7.77 3dufB1 GLN 139 HA -0.01 0.17 0.79 -0.75 4.36 4.55 3dufB1 GLN 139 HB2 0.00 -0.10 -0.00 -0.04 2.15 2.01 3dufB1 GLN 139 HB3 0.00 0.03 0.11 -0.04 2.02 2.12 3dufB1 GLN 139 HG2 0.00 -0.16 -0.01 -0.04 2.40 2.19 3dufB1 GLN 139 HG3 -0.01 0.12 -0.27 -0.04 2.39 2.19 3dufB1 GLN 139 HE21 -0.05 -0.12 0.00 -0.04 6.97 6.76 3dufB1 GLN 139 HE22 -0.04 0.43 -0.05 -0.04 7.69 8.00 3dufB1 PRO 140 HA -0.02 0.03 0.53 -0.51 4.44 4.46 3dufB1 PRO 140 HB2 -0.06 0.03 0.01 -0.04 2.28 2.21 3dufB1 PRO 140 HB3 -0.04 -0.00 0.10 -0.04 2.02 2.03 3dufB1 PRO 140 HG2 -0.09 0.02 0.10 -0.04 2.03 2.03 3dufB1 PRO 140 HG3 -0.06 0.00 0.08 -0.04 2.03 2.01 3dufB1 PRO 140 HD2 -0.03 0.06 0.31 -0.04 3.68 3.97 3dufB1 PRO 140 HD3 -0.03 0.21 0.10 -0.04 3.65 3.89 3dufB1 GLY 141 H -0.01 0.12 0.21 -0.55 8.43 8.19 3dufB1 GLY 141 HA2 0.00 -0.06 0.39 -0.51 4.01 3.83 3dufB1 GLY 141 HA3 -0.01 0.35 0.91 -0.51 4.01 4.76 3dufB1 LEU 142 H -0.01 0.22 0.04 -0.55 8.37 8.08 3dufB1 LEU 142 HA 0.01 0.32 0.96 -0.75 4.35 4.89 3dufB1 LEU 142 HB2 -0.00 0.18 -0.02 -0.04 1.64 1.77 3dufB1 LEU 142 HB3 0.00 -0.11 -0.13 -0.04 1.64 1.36 3dufB1 LEU 142 HG 0.01 0.04 -0.24 -0.04 1.64 1.41 3dufB1 LEU 142 HD13 0.02 -0.02 -0.10 -0.04 0.93 0.79 3dufB1 LEU 142 HD23 0.02 0.01 -0.13 -0.04 0.89 0.76 3dufB1 LYS 143 H 0.00 0.36 0.23 -0.55 8.42 8.46 3dufB1 LYS 143 HA -0.02 0.32 0.92 -0.75 4.32 4.79 3dufB1 LYS 143 HB2 0.00 0.07 0.20 -0.04 1.87 2.11 3dufB1 LYS 143 HB3 -0.00 -0.07 0.04 -0.04 1.79 1.72 3dufB1 LYS 143 HG2 -0.00 0.03 -0.05 -0.04 1.46 1.40 3dufB1 LYS 143 HG3 0.00 0.05 -0.24 -0.04 1.46 1.23 3dufB1 LYS 143 HD2 0.00 0.06 -0.05 -0.04 1.69 1.66 3dufB1 LYS 143 HD3 0.00 -0.07 -0.04 -0.04 1.68 1.52 3dufB1 LYS 143 HE2 0.00 -0.02 -0.04 -0.04 2.99 2.89 3dufB1 LYS 143 HE3 -0.00 -0.03 -0.05 -0.04 2.99 2.87 3dufB1 VAL 144 H -0.04 0.47 0.21 -0.55 8.24 8.33 3dufB1 VAL 144 HA -0.06 0.24 1.10 -0.75 4.13 4.65 3dufB1 VAL 144 HB -0.09 -0.09 -0.01 -0.04 2.12 1.89 3dufB1 VAL 144 HG13 -0.17 -0.03 -0.14 -0.04 0.97 0.59 3dufB1 VAL 144 HG23 -0.04 0.02 -0.32 -0.04 0.95 0.57 3dufB1 VAL 145 H -0.06 0.76 0.35 -0.55 8.24 8.75 3dufB1 VAL 145 HA -0.05 0.06 1.03 -0.75 4.13 4.42 3dufB1 VAL 145 HB 0.11 0.01 0.09 -0.04 2.12 2.29 3dufB1 VAL 145 HG13 0.05 0.05 -0.05 -0.04 0.97 0.98 3dufB1 VAL 145 HG23 0.04 0.01 -0.13 -0.04 0.95 0.83 3dufB1 ILE 146 H -0.06 0.38 0.03 -0.55 8.25 8.05 3dufB1 ILE 146 HA -0.24 0.37 0.98 -0.75 4.18 4.54 3dufB1 ILE 146 HB 0.08 -0.15 0.08 -0.04 1.89 1.86 3dufB1 ILE 146 HG12 -0.26 0.15 -0.18 -0.04 1.49 1.16 3dufB1 ILE 146 HG13 -0.14 -0.06 -0.64 -0.04 1.21 0.33 3dufB1 ILE 146 HG23 0.18 0.01 -0.04 -0.04 0.93 1.04 3dufB1 ILE 146 HD13 -0.10 -0.04 -0.12 -0.04 0.88 0.58 3dufB1 PRO 147 HA 0.03 0.08 0.74 -0.51 4.44 4.78 3dufB1 PRO 147 HB2 0.05 -0.05 -0.04 -0.04 2.28 2.20 3dufB1 PRO 147 HB3 0.05 0.16 -0.11 -0.04 2.02 2.08 3dufB1 PRO 147 HG2 -0.15 -0.07 0.08 -0.04 2.03 1.85 3dufB1 PRO 147 HG3 -0.20 0.11 0.01 -0.04 2.03 1.91 3dufB1 PRO 147 HD2 -0.52 0.45 0.29 -0.04 3.68 3.87 3dufB1 PRO 147 HD3 -0.50 0.18 -0.06 -0.04 3.65 3.22 3dufB1 SER 148 H 0.07 0.11 0.22 -0.55 8.46 8.31 3dufB1 SER 148 HA 0.03 0.18 0.91 -0.75 4.49 4.86 3dufB1 SER 148 HB2 0.03 0.03 0.13 -0.04 3.95 4.10 3dufB1 SER 148 HB3 0.04 -0.12 0.02 -0.04 3.93 3.83 3dufB1 THR 149 H 0.11 0.06 0.15 -0.55 8.28 8.05 3dufB1 THR 149 HA 0.30 0.31 0.81 -0.75 4.39 5.05 3dufB1 THR 149 HB 0.22 0.08 0.10 -0.04 4.32 4.68 3dufB1 THR 149 HG23 0.20 0.02 -0.20 -0.04 1.22 1.19 3dufB1 PRO 150 HA 0.00 0.05 0.41 -0.51 4.44 4.40 3dufB1 PRO 150 HB2 0.00 0.06 -0.05 -0.04 2.28 2.25 3dufB1 PRO 150 HB3 -0.05 0.12 -0.26 -0.04 2.02 1.79 3dufB1 PRO 150 HG2 -0.41 0.20 0.02 -0.04 2.03 1.79 3dufB1 PRO 150 HG3 -0.35 -0.06 -0.06 -0.04 2.03 1.52 3dufB1 PRO 150 HD2 -0.04 0.13 0.13 -0.04 3.68 3.86 3dufB1 PRO 150 HD3 -0.40 0.16 0.14 -0.04 3.65 3.51 3dufB1 TYR 151 H 0.21 0.12 -0.19 -0.55 8.29 7.88 3dufB1 TYR 151 HA 0.15 0.17 0.36 -0.75 4.56 4.49 3dufB1 TYR 151 HB2 0.04 0.16 0.08 -0.04 3.06 3.30 3dufB1 TYR 151 HB3 0.07 -0.11 0.02 -0.04 2.98 2.92 3dufB1 TYR 151 HD2 0.01 0.04 -0.09 -0.04 7.15 7.07 3dufB1 TYR 151 HE2 -0.17 0.02 -0.05 -0.04 6.85 6.62 3dufB1 ASP 152 H 0.23 -0.01 -0.23 -0.55 8.40 7.84 3dufB1 ASP 152 HA 0.18 0.16 0.41 -0.75 4.63 4.63 3dufB1 ASP 152 HB2 0.13 -0.21 0.15 -0.04 2.71 2.74 3dufB1 ASP 152 HB3 0.12 0.07 0.05 -0.04 2.70 2.90 3dufB1 ALA 153 H 0.11 0.43 -0.25 -0.55 8.40 8.14 3dufB1 ALA 153 HA 0.24 -0.01 0.37 -0.75 4.34 4.19 3dufB1 ALA 153 HB3 0.14 0.02 0.05 -0.04 1.41 1.59 3dufB1 LYS 154 H 0.01 0.45 -0.10 -0.55 8.42 8.22 3dufB1 LYS 154 HA -0.12 0.07 0.32 -0.75 4.32 3.84 3dufB1 LYS 154 HB2 -0.05 -0.05 0.10 -0.04 1.87 1.83 3dufB1 LYS 154 HB3 -0.08 0.04 0.13 -0.04 1.79 1.85 3dufB1 LYS 154 HG2 -0.67 0.04 -0.28 -0.04 1.46 0.51 3dufB1 LYS 154 HG3 -0.23 -0.06 0.02 -0.04 1.46 1.16 3dufB1 LYS 154 HD2 -0.02 -0.08 -0.01 -0.04 1.69 1.54 3dufB1 LYS 154 HD3 0.13 0.06 -0.04 -0.04 1.68 1.78 3dufB1 LYS 154 HE2 -0.21 0.10 -0.02 -0.04 2.99 2.82 3dufB1 LYS 154 HE3 -0.12 -0.11 -0.14 -0.04 2.99 2.58 3dufB1 GLY 155 H -0.20 0.33 -0.15 -0.55 8.43 7.86 3dufB1 GLY 155 HA2 -0.58 0.27 0.44 -0.51 4.01 3.63 3dufB1 GLY 155 HA3 -0.19 0.03 0.18 -0.51 4.01 3.52 3dufB1 LEU 156 H 0.01 0.47 -0.24 -0.55 8.37 8.07 3dufB1 LEU 156 HA 0.03 0.15 0.58 -0.75 4.35 4.35 3dufB1 LEU 156 HB2 0.25 0.07 0.15 -0.04 1.64 2.06 3dufB1 LEU 156 HB3 0.23 -0.07 -0.02 -0.04 1.64 1.74 3dufB1 LEU 156 HG 0.09 0.02 0.04 -0.04 1.64 1.75 3dufB1 LEU 156 HD13 0.09 -0.06 -0.08 -0.04 0.93 0.84 3dufB1 LEU 156 HD23 0.06 0.03 -0.05 -0.04 0.89 0.90 3dufB1 LEU 157 H -0.08 0.60 -0.02 -0.55 8.37 8.31 3dufB1 LEU 157 HA -0.51 -0.02 0.34 -0.75 4.35 3.40 3dufB1 LEU 157 HB2 -0.78 -0.02 0.12 -0.04 1.64 0.92 3dufB1 LEU 157 HB3 -0.32 0.12 0.13 -0.04 1.64 1.54 3dufB1 LEU 157 HG -0.35 0.07 -0.15 -0.04 1.64 1.16 3dufB1 LEU 157 HD13 -0.89 -0.03 0.01 -0.04 0.93 -0.02 3dufB1 LEU 157 HD23 -0.40 -0.01 -0.02 -0.04 0.89 0.42 3dufB1 ILE 158 H -0.21 0.44 -0.20 -0.55 8.25 7.73 3dufB1 ILE 158 HA -0.16 0.07 0.37 -0.75 4.18 3.71 3dufB1 ILE 158 HB -0.22 0.11 0.19 -0.04 1.89 1.93 3dufB1 ILE 158 HG12 -0.16 0.03 0.08 -0.04 1.49 1.40 3dufB1 ILE 158 HG13 -0.23 0.11 0.15 -0.04 1.21 1.19 3dufB1 ILE 158 HG23 -0.12 -0.03 -0.17 -0.04 0.93 0.58 3dufB1 ILE 158 HD13 -0.27 -0.01 0.05 -0.04 0.88 0.62 3dufB1 SER 159 H -0.10 0.35 -0.19 -0.55 8.46 7.98 3dufB1 SER 159 HA -0.05 0.01 0.39 -0.75 4.49 4.09 3dufB1 SER 159 HB2 -0.02 0.10 0.20 -0.04 3.95 4.19 3dufB1 SER 159 HB3 -0.01 -0.11 0.01 -0.04 3.93 3.77 3dufB1 ALA 160 H -0.07 0.68 -0.13 -0.55 8.40 8.34 3dufB1 ALA 160 HA -0.02 -0.03 0.37 -0.75 4.34 3.91 3dufB1 ALA 160 HB3 -0.06 -0.02 0.06 -0.04 1.41 1.35 3dufB1 ILE 161 H -0.13 0.73 0.04 -0.55 8.25 8.33 3dufB1 ILE 161 HA -0.07 0.04 0.27 -0.75 4.18 3.66 3dufB1 ILE 161 HB -0.11 0.02 0.11 -0.04 1.89 1.86 3dufB1 ILE 161 HG12 -0.13 0.00 0.02 -0.04 1.49 1.34 3dufB1 ILE 161 HG13 -0.19 0.03 0.09 -0.04 1.21 1.09 3dufB1 ILE 161 HG23 -0.08 0.00 -0.09 -0.04 0.93 0.73 3dufB1 ILE 161 HD13 -0.17 -0.04 -0.09 -0.04 0.88 0.54 3dufB1 ARG 162 H -0.06 0.34 -0.47 -0.55 8.46 7.71 3dufB1 ARG 162 HA -0.03 0.06 0.49 -0.75 4.34 4.10 3dufB1 ARG 162 HB2 -0.04 0.04 0.12 -0.04 1.90 1.97 3dufB1 ARG 162 HB3 -0.03 -0.13 -0.01 -0.04 1.80 1.60 3dufB1 ARG 162 HG2 -0.04 -0.02 -0.02 -0.04 1.67 1.56 3dufB1 ARG 162 HG3 -0.06 0.10 -0.00 -0.04 1.67 1.66 3dufB1 ARG 162 HD2 -0.04 -0.05 -0.11 -0.04 3.22 2.98 3dufB1 ARG 162 HD3 -0.03 -0.05 -0.05 -0.04 3.22 3.05 3dufB1 ASP 163 H -0.02 0.47 -0.15 -0.55 8.40 8.15 3dufB1 ASP 163 HA -0.01 -0.16 0.42 -0.75 4.63 4.13 3dufB1 ASP 163 HB2 -0.01 0.02 0.18 -0.04 2.71 2.87 3dufB1 ASP 163 HB3 -0.00 0.22 0.13 -0.04 2.70 3.01 3dufB1 ASN 164 H -0.02 0.00 0.16 -0.55 8.53 8.12 3dufB1 ASN 164 HA 0.04 0.29 0.75 -0.75 4.76 5.08 3dufB1 ASN 164 HB2 -0.09 -0.09 0.10 -0.04 2.88 2.75 3dufB1 ASN 164 HB3 -0.23 -0.05 0.14 -0.04 2.79 2.61 3dufB1 ASN 164 HD21 -0.06 -0.01 0.01 -0.04 7.03 6.93 3dufB1 ASN 164 HD22 -0.09 -0.09 0.03 -0.04 7.74 7.54 3dufB1 ASP 165 H 0.02 0.11 -0.33 -0.55 8.40 7.65 3dufB1 ASP 165 HA 0.07 0.09 0.80 -0.75 4.63 4.83 3dufB1 ASP 165 HB2 0.02 -0.09 -0.01 -0.04 2.71 2.58 3dufB1 ASP 165 HB3 0.03 0.15 0.09 -0.04 2.70 2.94 3dufB1 PRO 166 HA 0.03 0.35 0.60 -0.51 4.44 4.91 3dufB1 PRO 166 HB2 0.03 -0.09 0.05 -0.04 2.28 2.23 3dufB1 PRO 166 HB3 0.03 -0.08 0.07 -0.04 2.02 1.99 3dufB1 PRO 166 HG2 0.04 0.05 -0.06 -0.04 2.03 2.01 3dufB1 PRO 166 HG3 0.05 0.02 0.16 -0.04 2.03 2.22 3dufB1 PRO 166 HD2 0.04 0.28 0.34 -0.04 3.68 4.29 3dufB1 PRO 166 HD3 0.06 -0.01 0.37 -0.04 3.65 4.03 3dufB1 VAL 167 H 0.01 0.54 0.43 -0.55 8.24 8.66 3dufB1 VAL 167 HA 0.01 0.16 1.04 -0.75 4.13 4.58 3dufB1 VAL 167 HB 0.01 0.01 0.10 -0.04 2.12 2.20 3dufB1 VAL 167 HG13 0.05 -0.05 -0.17 -0.04 0.97 0.76 3dufB1 VAL 167 HG23 0.01 0.08 -0.13 -0.04 0.95 0.86 3dufB1 ILE 168 H -0.00 0.70 0.41 -0.55 8.25 8.81 3dufB1 ILE 168 HA 0.01 0.16 0.99 -0.75 4.18 4.58 3dufB1 ILE 168 HB -0.07 -0.05 0.18 -0.04 1.89 1.91 3dufB1 ILE 168 HG12 0.04 0.03 -0.08 -0.04 1.49 1.43 3dufB1 ILE 168 HG13 0.01 0.06 -0.18 -0.04 1.21 1.07 3dufB1 ILE 168 HG23 -0.18 -0.03 -0.15 -0.04 0.93 0.53 3dufB1 ILE 168 HD13 0.08 -0.02 -0.10 -0.04 0.88 0.79 3dufB1 PHE 169 H 0.09 0.68 0.22 -0.55 8.34 8.78 3dufB1 PHE 169 HA -0.09 0.21 0.91 -0.75 4.62 4.89 3dufB1 PHE 169 HB2 -0.06 0.06 -0.09 -0.04 3.15 3.02 3dufB1 PHE 169 HB3 -0.06 -0.01 0.09 -0.04 3.06 3.03 3dufB1 PHE 169 HD2 -0.04 -0.04 -0.11 -0.04 7.28 7.05 3dufB1 PHE 169 HE2 -0.01 -0.05 -0.10 -0.04 7.38 7.18 3dufB1 PHE 169 HZ -0.01 -0.05 -0.00 -0.04 7.32 7.22 3dufB1 LEU 170 H -0.39 0.55 0.32 -0.55 8.37 8.30 3dufB1 LEU 170 HA -0.25 0.42 0.98 -0.75 4.35 4.75 3dufB1 LEU 170 HB2 -0.51 -0.06 0.13 -0.04 1.64 1.16 3dufB1 LEU 170 HB3 -0.83 -0.11 -0.02 -0.04 1.64 0.64 3dufB1 LEU 170 HG -0.54 0.10 -0.18 -0.04 1.64 0.98 3dufB1 LEU 170 HD13 -0.87 -0.05 -0.09 -0.04 0.93 -0.12 3dufB1 LEU 170 HD23 -1.14 0.02 -0.15 -0.04 0.89 -0.42 3dufB1 GLU 171 H -0.03 0.57 0.27 -0.55 8.60 8.87 3dufB1 GLU 171 HA -0.15 0.16 0.89 -0.75 4.29 4.43 3dufB1 GLU 171 HB2 -0.24 -0.06 -0.04 -0.04 2.09 1.70 3dufB1 GLU 171 HB3 -0.02 0.06 -0.04 -0.04 1.99 1.95 3dufB1 GLU 171 HG2 0.03 0.08 -0.29 -0.04 2.34 2.12 3dufB1 GLU 171 HG3 0.06 -0.05 -0.22 -0.04 2.34 2.10 3dufB1 HIS 172 H -0.10 0.24 0.14 -0.55 8.41 8.14 3dufB1 HIS 172 HA -0.81 0.21 0.70 -0.75 4.63 3.97 3dufB1 HIS 172 HB2 -0.38 0.04 0.15 -0.04 3.26 3.03 3dufB1 HIS 172 HB3 -0.30 -0.01 0.17 -0.04 3.20 3.01 3dufB1 HIS 172 HD2 -0.70 -0.04 0.07 -0.04 6.97 6.26 3dufB1 HIS 172 HE1 -0.17 0.32 0.08 -0.04 7.75 7.93 3dufB1 LEU 173 H -0.69 0.73 0.45 -0.55 8.37 8.31 3dufB1 LEU 173 HA -0.65 0.07 0.37 -0.75 4.35 3.38 3dufB1 LEU 173 HB2 -0.32 0.07 0.07 -0.04 1.64 1.41 3dufB1 LEU 173 HB3 -0.13 0.00 -0.14 -0.04 1.64 1.32 3dufB1 LEU 173 HG 0.04 -0.02 -0.05 -0.04 1.64 1.58 3dufB1 LEU 173 HD13 -0.57 0.00 0.04 -0.04 0.93 0.37 3dufB1 LEU 173 HD23 -0.08 0.04 -0.08 -0.04 0.89 0.73 3dufB1 LYS 174 H 0.14 0.09 -0.23 -0.55 8.42 7.87 3dufB1 LYS 174 HA 0.02 0.15 0.48 -0.75 4.32 4.21 3dufB1 LYS 174 HB2 0.08 0.06 0.01 -0.04 1.87 1.98 3dufB1 LYS 174 HB3 0.07 -0.08 0.03 -0.04 1.79 1.76 3dufB1 LYS 174 HG2 -0.03 -0.01 0.02 -0.04 1.46 1.40 3dufB1 LYS 174 HG3 0.01 0.06 0.08 -0.04 1.46 1.56 3dufB1 LYS 174 HD2 0.02 0.06 0.09 -0.04 1.69 1.83 3dufB1 LYS 174 HD3 -0.08 -0.09 0.04 -0.04 1.68 1.50 3dufB1 LYS 174 HE2 -0.03 -0.02 0.03 -0.04 2.99 2.93 3dufB1 LYS 174 HE3 -0.00 0.05 0.05 -0.04 2.99 3.05 3dufB1 LEU 175 H -0.07 0.52 -0.27 -0.55 8.37 8.01 3dufB1 LEU 175 HA 0.08 0.19 0.91 -0.75 4.35 4.77 3dufB1 LEU 175 HB2 -0.06 0.07 0.01 -0.04 1.64 1.62 3dufB1 LEU 175 HB3 0.10 0.03 0.06 -0.04 1.64 1.80 3dufB1 LEU 175 HG -0.22 -0.14 -0.06 -0.04 1.64 1.18 3dufB1 LEU 175 HD13 -0.06 0.03 -0.05 -0.04 0.93 0.81 3dufB1 LEU 175 HD23 -0.08 0.03 -0.10 -0.04 0.89 0.71 3dufB1 TYR 176 H -0.05 0.31 -0.20 -0.55 8.29 7.80 3dufB1 TYR 176 HA -0.06 0.00 0.29 -0.75 4.56 4.04 3dufB1 TYR 176 HB2 -0.11 0.21 0.16 -0.04 3.06 3.27 3dufB1 TYR 176 HB3 -0.05 0.04 -0.06 -0.04 2.98 2.88 3dufB1 TYR 176 HD2 -0.34 -0.00 -0.01 -0.04 7.15 6.76 3dufB1 TYR 176 HE2 -0.53 0.01 -0.05 -0.04 6.85 6.24 3dufB1 ARG 177 H 0.11 0.17 -0.14 -0.55 8.46 8.05 3dufB1 ARG 177 HA -0.01 0.07 0.73 -0.75 4.34 4.38 3dufB1 ARG 177 HB2 0.02 0.06 0.18 -0.04 1.90 2.12 3dufB1 ARG 177 HB3 0.02 0.01 -0.01 -0.04 1.80 1.79 3dufB1 ARG 177 HG2 0.09 -0.08 -0.10 -0.04 1.67 1.55 3dufB1 ARG 177 HG3 0.07 0.05 -0.08 -0.04 1.67 1.67 3dufB1 ARG 177 HD2 0.07 0.02 -0.03 -0.04 3.22 3.23 3dufB1 ARG 177 HD3 0.04 0.02 -0.01 -0.04 3.22 3.23 3dufB1 SER 178 H 0.07 0.10 -0.17 -0.55 8.46 7.92 3dufB1 SER 178 HA 0.07 0.13 0.51 -0.75 4.49 4.44 3dufB1 SER 178 HB2 0.05 -0.02 0.14 -0.04 3.95 4.09 3dufB1 SER 178 HB3 0.06 0.14 0.18 -0.04 3.93 4.27 3dufB1 PHE 179 H -0.02 0.11 -0.06 -0.55 8.34 7.81 3dufB1 PHE 179 HA -0.02 0.18 0.58 -0.75 4.62 4.60 3dufB1 PHE 179 HB2 -0.05 0.04 0.14 -0.04 3.15 3.24 3dufB1 PHE 179 HB3 -0.09 0.06 -0.20 -0.04 3.06 2.79 3dufB1 PHE 179 HD2 -0.07 0.04 -0.08 -0.04 7.28 7.13 3dufB1 PHE 179 HE2 -0.05 -0.02 0.01 -0.04 7.38 7.27 3dufB1 PHE 179 HZ -0.03 0.04 0.18 -0.04 7.32 7.47 3dufB1 ARG 180 H 0.12 0.18 0.16 -0.55 8.46 8.37 3dufB1 ARG 180 HA -0.15 0.33 0.93 -0.75 4.34 4.70 3dufB1 ARG 180 HB2 0.03 -0.02 0.03 -0.04 1.90 1.90 3dufB1 ARG 180 HB3 0.00 0.01 -0.11 -0.04 1.80 1.66 3dufB1 ARG 180 HG2 -0.04 -0.01 -0.36 -0.04 1.67 1.22 3dufB1 ARG 180 HG3 -0.01 -0.04 -0.28 -0.04 1.67 1.30 3dufB1 ARG 180 HD2 0.01 -0.00 -0.09 -0.04 3.22 3.10 3dufB1 ARG 180 HD3 0.00 0.03 -0.16 -0.04 3.22 3.05 3dufB1 GLN 181 H -0.05 0.55 0.37 -0.55 8.47 8.80 3dufB1 GLN 181 HA 0.06 0.12 0.69 -0.75 4.36 4.47 3dufB1 GLN 181 HB2 0.14 0.07 -0.10 -0.04 2.15 2.22 3dufB1 GLN 181 HB3 -0.01 -0.06 -0.02 -0.04 2.02 1.89 3dufB1 GLN 181 HG2 0.08 0.29 -0.11 -0.04 2.40 2.61 3dufB1 GLN 181 HG3 0.08 -0.00 0.13 -0.04 2.39 2.55 3dufB1 GLN 181 HE21 0.11 -0.09 0.01 -0.04 6.97 6.95 3dufB1 GLN 181 HE22 0.05 0.09 0.04 -0.04 7.69 7.82 3dufB1 GLU 182 H 0.04 0.11 0.14 -0.55 8.60 8.34 3dufB1 GLU 182 HA 0.04 0.19 0.40 -0.75 4.29 4.16 3dufB1 GLU 182 HB2 0.02 0.01 0.03 -0.04 2.09 2.11 3dufB1 GLU 182 HB3 0.01 -0.06 0.17 -0.04 1.99 2.06 3dufB1 GLU 182 HG2 -0.01 -0.02 -0.06 -0.04 2.34 2.22 3dufB1 GLU 182 HG3 0.02 -0.01 -0.29 -0.04 2.34 2.02 3dufB1 VAL 183 H 0.06 0.82 0.29 -0.55 8.24 8.87 3dufB1 VAL 183 HA 0.23 0.13 0.89 -0.75 4.13 4.62 3dufB1 VAL 183 HB 0.07 0.02 0.05 -0.04 2.12 2.23 3dufB1 VAL 183 HG13 0.13 0.03 -0.12 -0.04 0.97 0.98 3dufB1 VAL 183 HG23 0.09 0.01 -0.32 -0.04 0.95 0.69 3dufB1 PRO 184 HA 0.04 -0.02 0.49 -0.51 4.44 4.44 3dufB1 PRO 184 HB2 0.01 0.18 -0.06 -0.04 2.28 2.37 3dufB1 PRO 184 HB3 0.00 -0.04 0.06 -0.04 2.02 2.00 3dufB1 PRO 184 HG2 -0.33 0.08 -0.01 -0.04 2.03 1.72 3dufB1 PRO 184 HG3 -0.20 0.01 0.00 -0.04 2.03 1.80 3dufB1 PRO 184 HD2 0.08 0.05 0.18 -0.04 3.68 3.94 3dufB1 PRO 184 HD3 0.14 0.09 0.04 -0.04 3.65 3.87 3dufB1 GLU 185 H 0.05 0.03 0.20 -0.55 8.60 8.33 3dufB1 GLU 185 HA 0.07 0.10 0.55 -0.75 4.29 4.25 3dufB1 GLU 185 HB2 0.04 -0.02 0.05 -0.04 2.09 2.11 3dufB1 GLU 185 HB3 0.04 -0.03 0.10 -0.04 1.99 2.05 3dufB1 GLU 185 HG2 0.03 -0.03 0.12 -0.04 2.34 2.42 3dufB1 GLU 185 HG3 0.03 -0.02 0.04 -0.04 2.34 2.35 3dufB1 GLY 186 H 0.05 0.06 0.10 -0.55 8.43 8.08 3dufB1 GLY 186 HA2 0.04 -0.03 0.33 -0.51 4.01 3.83 3dufB1 GLY 186 HA3 0.06 0.19 0.71 -0.51 4.01 4.46 3dufB1 GLU 187 H 0.03 0.08 0.12 -0.55 8.60 8.27 3dufB1 GLU 187 HA -0.07 0.13 0.57 -0.75 4.29 4.16 3dufB1 GLU 187 HB2 -0.05 0.04 0.01 -0.04 2.09 2.05 3dufB1 GLU 187 HB3 -0.03 -0.01 0.05 -0.04 1.99 1.96 3dufB1 GLU 187 HG2 -0.00 0.03 -0.02 -0.04 2.34 2.31 3dufB1 GLU 187 HG3 0.02 -0.07 0.09 -0.04 2.34 2.34 3dufB1 TYR 188 H -0.23 0.37 0.20 -0.55 8.29 8.08 3dufB1 TYR 188 HA -0.02 0.05 0.40 -0.75 4.56 4.23 3dufB1 TYR 188 HB2 -0.01 -0.03 0.06 -0.04 3.06 3.04 3dufB1 TYR 188 HB3 -0.02 0.16 -0.21 -0.04 2.98 2.86 3dufB1 TYR 188 HD2 -0.09 0.13 -0.36 -0.04 7.15 6.80 3dufB1 TYR 188 HE2 -0.37 0.06 -0.07 -0.04 6.85 6.44 3dufB1 THR 189 H 0.12 0.20 0.14 -0.55 8.28 8.20 3dufB1 THR 189 HA -0.10 0.30 1.12 -0.75 4.39 4.95 3dufB1 THR 189 HB -0.02 0.03 -0.04 -0.04 4.32 4.26 3dufB1 THR 189 HG23 -0.06 -0.00 -0.28 -0.04 1.22 0.84 3dufB1 ILE 190 H 0.00 0.47 0.07 -0.55 8.25 8.25 3dufB1 ILE 190 HA 0.09 0.17 0.79 -0.75 4.18 4.48 3dufB1 ILE 190 HB 0.07 -0.04 -0.12 -0.04 1.89 1.76 3dufB1 ILE 190 HG12 0.20 0.08 -0.15 -0.04 1.49 1.58 3dufB1 ILE 190 HG13 0.17 -0.09 -0.51 -0.04 1.21 0.74 3dufB1 ILE 190 HG23 0.10 0.03 -0.11 -0.04 0.93 0.91 3dufB1 ILE 190 HD13 0.17 -0.01 -0.08 -0.04 0.88 0.92 3dufB1 PRO 191 HA 0.02 0.02 0.36 -0.51 4.44 4.33 3dufB1 PRO 191 HB2 0.03 -0.02 -0.12 -0.04 2.28 2.13 3dufB1 PRO 191 HB3 0.02 0.07 0.00 -0.04 2.02 2.07 3dufB1 PRO 191 HG2 0.03 0.02 0.01 -0.04 2.03 2.05 3dufB1 PRO 191 HG3 0.03 0.06 0.01 -0.04 2.03 2.09 3dufB1 PRO 191 HD2 0.05 0.07 0.09 -0.04 3.68 3.86 3dufB1 PRO 191 HD3 0.06 0.19 0.16 -0.04 3.65 4.02 3dufB1 ILE 192 H 0.01 0.15 0.14 -0.55 8.25 8.00 3dufB1 ILE 192 HA 0.02 0.07 0.66 -0.75 4.18 4.18 3dufB1 ILE 192 HB 0.01 0.02 0.10 -0.04 1.89 1.98 3dufB1 ILE 192 HG12 0.03 -0.03 -0.01 -0.04 1.49 1.43 3dufB1 ILE 192 HG13 0.01 0.01 -0.02 -0.04 1.21 1.17 3dufB1 ILE 192 HG23 0.01 -0.00 -0.15 -0.04 0.93 0.74 3dufB1 ILE 192 HD13 0.01 0.02 -0.15 -0.04 0.88 0.71 3dufB1 GLY 193 H 0.01 0.09 0.13 -0.55 8.43 8.11 3dufB1 GLY 193 HA2 -0.01 0.14 0.22 -0.51 4.01 3.85 3dufB1 GLY 193 HA3 -0.00 0.14 0.59 -0.51 4.01 4.23 3dufB1 LYS 194 H 0.02 0.18 -0.01 -0.55 8.42 8.06 3dufB1 LYS 194 HA 0.01 0.03 0.83 -0.75 4.32 4.44 3dufB1 LYS 194 HB2 0.02 0.02 -0.36 -0.04 1.87 1.51 3dufB1 LYS 194 HB3 0.03 0.12 -0.06 -0.04 1.79 1.84 3dufB1 LYS 194 HG2 0.03 -0.02 -0.08 -0.04 1.46 1.35 3dufB1 LYS 194 HG3 0.03 0.14 -0.15 -0.04 1.46 1.44 3dufB1 LYS 194 HD2 0.01 -0.04 0.11 -0.04 1.69 1.73 3dufB1 LYS 194 HD3 0.02 0.01 -0.03 -0.04 1.68 1.63 3dufB1 LYS 194 HE2 0.02 0.04 0.05 -0.04 2.99 3.05 3dufB1 LYS 194 HE3 0.01 -0.06 0.01 -0.04 2.99 2.92 3dufB1 ALA 195 H 0.01 0.03 0.17 -0.55 8.40 8.06 3dufB1 ALA 195 HA 0.03 0.29 0.86 -0.75 4.34 4.76 3dufB1 ALA 195 HB3 0.01 -0.03 0.05 -0.04 1.41 1.41 3dufB1 ASP 196 H 0.03 0.45 0.26 -0.55 8.40 8.59 3dufB1 ASP 196 HA 0.02 0.19 0.91 -0.75 4.63 5.00 3dufB1 ASP 196 HB2 0.03 0.06 0.04 -0.04 2.71 2.79 3dufB1 ASP 196 HB3 0.05 0.04 -0.24 -0.04 2.70 2.51 3dufB1 ILE 197 H 0.01 0.19 0.11 -0.55 8.25 8.01 3dufB1 ILE 197 HA 0.01 0.08 0.62 -0.75 4.18 4.14 3dufB1 ILE 197 HB 0.00 0.02 0.08 -0.04 1.89 1.95 3dufB1 ILE 197 HG12 0.01 -0.03 0.05 -0.04 1.49 1.48 3dufB1 ILE 197 HG13 0.00 0.06 -0.02 -0.04 1.21 1.22 3dufB1 ILE 197 HG23 0.00 -0.02 -0.24 -0.04 0.93 0.63 3dufB1 ILE 197 HD13 0.01 0.00 -0.14 -0.04 0.88 0.71 3dufB1 LYS 198 H 0.01 0.65 0.45 -0.55 8.42 8.97 3dufB1 LYS 198 HA 0.01 0.12 0.68 -0.75 4.32 4.37 3dufB1 LYS 198 HB2 0.01 -0.01 0.07 -0.04 1.87 1.90 3dufB1 LYS 198 HB3 0.00 -0.01 -0.05 -0.04 1.79 1.69 3dufB1 LYS 198 HG2 0.02 -0.09 -0.05 -0.04 1.46 1.29 3dufB1 LYS 198 HG3 0.01 0.03 0.05 -0.04 1.46 1.51 3dufB1 LYS 198 HD2 0.02 0.12 -0.11 -0.04 1.69 1.68 3dufB1 LYS 198 HD3 0.03 0.00 -0.08 -0.04 1.68 1.59 3dufB1 LYS 198 HE2 0.05 -0.09 -0.05 -0.04 2.99 2.86 3dufB1 LYS 198 HE3 0.05 0.03 -0.03 -0.04 2.99 2.99 3dufB1 ARG 199 H 0.00 0.27 0.13 -0.55 8.46 8.31 3dufB1 ARG 199 HA -0.01 0.12 0.58 -0.75 4.34 4.28 3dufB1 ARG 199 HB2 -0.01 0.09 -0.03 -0.04 1.90 1.92 3dufB1 ARG 199 HB3 -0.01 -0.18 0.04 -0.04 1.80 1.61 3dufB1 ARG 199 HG2 -0.01 0.18 -0.30 -0.04 1.67 1.50 3dufB1 ARG 199 HG3 -0.01 0.01 0.03 -0.04 1.67 1.67 3dufB1 ARG 199 HD2 -0.02 -0.04 -0.01 -0.04 3.22 3.12 3dufB1 ARG 199 HD3 -0.01 -0.09 -0.04 -0.04 3.22 3.03 3dufB1 GLU 200 H -0.01 0.16 0.10 -0.55 8.60 8.31 3dufB1 GLU 200 HA -0.00 0.04 0.63 -0.75 4.29 4.20 3dufB1 GLU 200 HB2 -0.00 -0.03 0.07 -0.04 2.09 2.08 3dufB1 GLU 200 HB3 -0.00 0.01 0.09 -0.04 1.99 2.04 3dufB1 GLU 200 HG2 -0.00 -0.01 0.04 -0.04 2.34 2.33 3dufB1 GLU 200 HG3 -0.00 -0.02 -0.02 -0.04 2.34 2.26 3dufB1 GLY 201 H -0.00 0.19 0.17 -0.55 8.43 8.24 3dufB1 GLY 201 HA2 -0.00 0.16 0.56 -0.51 4.01 4.22 3dufB1 GLY 201 HA3 -0.00 -0.05 -0.52 -0.51 4.01 2.93 3dufB1 LYS 202 H -0.00 0.04 0.08 -0.55 8.42 7.98 3dufB1 LYS 202 HA -0.00 0.24 0.89 -0.75 4.32 4.70 3dufB1 LYS 202 HB2 -0.00 -0.03 -0.18 -0.04 1.87 1.61 3dufB1 LYS 202 HB3 -0.00 -0.04 0.05 -0.04 1.79 1.76 3dufB1 LYS 202 HG2 -0.00 -0.05 -0.00 -0.04 1.46 1.37 3dufB1 LYS 202 HG3 0.00 0.08 -0.01 -0.04 1.46 1.48 3dufB1 LYS 202 HD2 0.00 0.03 0.06 -0.04 1.69 1.74 3dufB1 LYS 202 HD3 -0.00 0.08 0.13 -0.04 1.68 1.85 3dufB1 LYS 202 HE2 -0.00 -0.01 -0.07 -0.04 2.99 2.86 3dufB1 LYS 202 HE3 -0.00 -0.05 -0.02 -0.04 2.99 2.88 3dufB1 ASP 203 H -0.00 0.24 0.35 -0.55 8.40 8.45 3dufB1 ASP 203 HA 0.00 0.27 0.86 -0.75 4.63 5.00 3dufB1 ASP 203 HB2 0.00 -0.01 0.21 -0.04 2.71 2.87 3dufB1 ASP 203 HB3 0.00 0.04 0.00 -0.04 2.70 2.70 3dufB1 ILE 204 H -0.00 0.29 0.22 -0.55 8.25 8.21 3dufB1 ILE 204 HA -0.00 0.26 0.69 -0.75 4.18 4.38 3dufB1 ILE 204 HB -0.00 0.13 -0.29 -0.04 1.89 1.69 3dufB1 ILE 204 HG12 -0.01 0.01 -0.32 -0.04 1.49 1.13 3dufB1 ILE 204 HG13 -0.01 -0.00 -0.32 -0.04 1.21 0.84 3dufB1 ILE 204 HG23 -0.00 -0.03 -0.25 -0.04 0.93 0.61 3dufB1 ILE 204 HD13 -0.01 -0.00 -0.19 -0.04 0.88 0.64 3dufB1 THR 205 H -0.01 0.45 0.10 -0.55 8.28 8.28 3dufB1 THR 205 HA -0.00 0.18 0.98 -0.75 4.39 4.79 3dufB1 THR 205 HB -0.01 0.05 0.23 -0.04 4.32 4.56 3dufB1 THR 205 HG23 0.00 -0.03 -0.19 -0.04 1.22 0.96 3dufB1 ILE 206 H 0.00 1.01 0.37 -0.55 8.25 9.08 3dufB1 ILE 206 HA -0.00 0.21 1.00 -0.75 4.18 4.64 3dufB1 ILE 206 HB -0.00 -0.07 0.06 -0.04 1.89 1.84 3dufB1 ILE 206 HG12 -0.01 0.05 -0.31 -0.04 1.49 1.18 3dufB1 ILE 206 HG13 -0.00 0.03 -0.28 -0.04 1.21 0.92 3dufB1 ILE 206 HG23 -0.00 -0.02 -0.18 -0.04 0.93 0.69 3dufB1 ILE 206 HD13 -0.00 0.00 -0.18 -0.04 0.88 0.65 3dufB1 ILE 207 H 0.01 0.65 0.36 -0.55 8.25 8.72 3dufB1 ILE 207 HA 0.03 0.22 1.03 -0.75 4.18 4.71 3dufB1 ILE 207 HB 0.03 -0.03 0.17 -0.04 1.89 2.02 3dufB1 ILE 207 HG12 0.01 0.00 -0.12 -0.04 1.49 1.35 3dufB1 ILE 207 HG13 0.01 0.01 -0.24 -0.04 1.21 0.95 3dufB1 ILE 207 HG23 0.03 -0.02 -0.06 -0.04 0.93 0.85 3dufB1 ILE 207 HD13 0.00 0.01 -0.10 -0.04 0.88 0.75 3dufB1 ALA 208 H 0.07 0.65 0.42 -0.55 8.40 8.99 3dufB1 ALA 208 HA 0.15 0.26 0.75 -0.75 4.34 4.75 3dufB1 ALA 208 HB3 0.00 -0.03 -0.19 -0.04 1.41 1.15 3dufB1 TYR 209 H -0.09 0.34 0.24 -0.55 8.29 8.22 3dufB1 TYR 209 HA 0.01 0.09 0.63 -0.75 4.56 4.54 3dufB1 TYR 209 HB2 0.01 0.06 0.09 -0.04 3.06 3.18 3dufB1 TYR 209 HB3 0.01 0.07 -0.04 -0.04 2.98 2.98 3dufB1 TYR 209 HD2 0.02 0.03 -0.16 -0.04 7.15 7.00 3dufB1 TYR 209 HE2 0.02 0.01 -0.04 -0.04 6.85 6.80 3dufB1 GLY 210 H 0.11 0.26 0.07 -0.55 8.43 8.32 3dufB1 GLY 210 HA2 0.04 0.26 0.29 -0.51 4.01 4.09 3dufB1 GLY 210 HA3 0.00 0.02 0.56 -0.51 4.01 4.08 3dufB1 ALA 211 H -0.39 0.15 0.22 -0.55 8.40 7.84 3dufB1 ALA 211 HA -0.25 0.15 0.47 -0.75 4.34 3.96 3dufB1 ALA 211 HB3 -0.70 0.03 0.13 -0.04 1.41 0.82 3dufB1 MET 212 H -0.18 0.24 -0.41 -0.55 8.47 7.58 3dufB1 MET 212 HA -0.07 0.14 0.47 -0.75 4.52 4.31 3dufB1 MET 212 HB2 -0.19 0.10 0.02 -0.04 2.15 2.04 3dufB1 MET 212 HB3 -0.08 0.05 -0.14 -0.04 2.03 1.82 3dufB1 MET 212 HG2 -0.14 -0.13 -0.09 -0.04 2.63 2.24 3dufB1 MET 212 HG3 -0.12 -0.06 -0.39 -0.04 2.56 1.95 3dufB1 MET 212 HE3 -0.03 -0.01 -0.15 -0.04 2.10 1.87 3dufB1 VAL 213 H -0.06 0.36 -0.46 -0.55 8.24 7.53 3dufB1 VAL 213 HA -0.01 0.09 0.25 -0.75 4.13 3.71 3dufB1 VAL 213 HB -0.00 0.09 0.03 -0.04 2.12 2.20 3dufB1 VAL 213 HG13 0.01 0.02 -0.19 -0.04 0.97 0.77 3dufB1 VAL 213 HG23 0.03 -0.02 -0.20 -0.04 0.95 0.72 3dufB1 HIS 214 H 0.02 0.17 -0.23 -0.55 8.41 7.82 3dufB1 HIS 214 HA -0.13 0.10 0.35 -0.75 4.63 4.19 3dufB1 HIS 214 HB2 -0.19 0.03 0.10 -0.04 3.26 3.16 3dufB1 HIS 214 HB3 -0.15 0.08 0.10 -0.04 3.20 3.19 3dufB1 HIS 214 HD2 -0.24 0.01 0.02 -0.04 6.97 6.71 3dufB1 HIS 214 HE1 -0.16 0.03 -0.02 -0.04 7.75 7.56 3dufB1 GLU 215 H -0.04 0.26 -0.25 -0.55 8.60 8.03 3dufB1 GLU 215 HA -0.17 0.02 0.37 -0.75 4.29 3.77 3dufB1 GLU 215 HB2 -0.02 0.14 -0.02 -0.04 2.09 2.16 3dufB1 GLU 215 HB3 0.05 -0.13 -0.11 -0.04 1.99 1.76 3dufB1 GLU 215 HG2 -0.01 0.14 0.11 -0.04 2.34 2.54 3dufB1 GLU 215 HG3 0.00 0.09 -0.00 -0.04 2.34 2.38 3dufB1 SER 216 H -0.04 0.50 -0.37 -0.55 8.46 8.01 3dufB1 SER 216 HA -0.01 0.01 0.35 -0.75 4.49 4.09 3dufB1 SER 216 HB2 -0.02 0.13 0.08 -0.04 3.95 4.10 3dufB1 SER 216 HB3 -0.01 -0.00 -0.11 -0.04 3.93 3.76 3dufB1 LEU 217 H -0.07 0.59 -0.10 -0.55 8.37 8.24 3dufB1 LEU 217 HA -0.04 0.05 0.42 -0.75 4.35 4.03 3dufB1 LEU 217 HB2 -0.09 0.10 0.14 -0.04 1.64 1.75 3dufB1 LEU 217 HB3 -0.06 0.00 -0.01 -0.04 1.64 1.52 3dufB1 LEU 217 HG -0.02 0.02 -0.04 -0.04 1.64 1.56 3dufB1 LEU 217 HD13 -0.01 -0.01 -0.07 -0.04 0.93 0.79 3dufB1 LEU 217 HD23 -0.02 -0.00 -0.09 -0.04 0.89 0.74 3dufB1 LYS 218 H -0.21 0.54 -0.19 -0.55 8.42 8.01 3dufB1 LYS 218 HA -0.22 0.03 0.39 -0.75 4.32 3.77 3dufB1 LYS 218 HB2 -0.49 0.11 0.12 -0.04 1.87 1.57 3dufB1 LYS 218 HB3 -0.22 0.08 0.17 -0.04 1.79 1.79 3dufB1 LYS 218 HG2 -0.79 -0.01 -0.03 -0.04 1.46 0.59 3dufB1 LYS 218 HG3 -0.47 0.02 0.04 -0.04 1.46 1.02 3dufB1 LYS 218 HD2 -0.56 -0.00 -0.02 -0.04 1.69 1.06 3dufB1 LYS 218 HD3 -0.84 -0.12 0.03 -0.04 1.68 0.70 3dufB1 LYS 218 HE2 -1.03 0.01 -0.01 -0.04 2.99 1.92 3dufB1 LYS 218 HE3 -0.43 0.05 0.00 -0.04 2.99 2.57 3dufB1 ALA 219 H 0.01 0.56 -0.18 -0.55 8.40 8.25 3dufB1 ALA 219 HA 0.20 -0.01 0.41 -0.75 4.34 4.19 3dufB1 ALA 219 HB3 0.06 0.02 0.05 -0.04 1.41 1.49 3dufB1 ALA 220 H -0.01 0.43 -0.30 -0.55 8.40 7.97 3dufB1 ALA 220 HA 0.00 0.02 0.41 -0.75 4.34 4.02 3dufB1 ALA 220 HB3 -0.01 0.04 0.07 -0.04 1.41 1.46 3dufB1 ALA 221 H -0.02 0.44 -0.22 -0.55 8.40 8.05 3dufB1 ALA 221 HA -0.01 0.06 0.48 -0.75 4.34 4.11 3dufB1 ALA 221 HB3 -0.04 0.03 0.10 -0.04 1.41 1.46 3dufB1 GLU 222 H 0.03 0.32 -0.13 -0.55 8.60 8.28 3dufB1 GLU 222 HA 0.03 0.04 0.44 -0.75 4.29 4.05 3dufB1 GLU 222 HB2 0.11 0.08 0.17 -0.04 2.09 2.40 3dufB1 GLU 222 HB3 0.06 0.01 -0.06 -0.04 1.99 1.96 3dufB1 GLU 222 HG2 0.10 0.00 0.03 -0.04 2.34 2.43 3dufB1 GLU 222 HG3 0.23 -0.05 -0.00 -0.04 2.34 2.48 3dufB1 LEU 223 H 0.02 0.49 -0.17 -0.55 8.37 8.17 3dufB1 LEU 223 HA 0.01 0.01 0.36 -0.75 4.35 3.98 3dufB1 LEU 223 HB2 0.00 0.08 0.13 -0.04 1.64 1.81 3dufB1 LEU 223 HB3 0.00 0.05 0.01 -0.04 1.64 1.65 3dufB1 LEU 223 HG 0.01 0.05 0.04 -0.04 1.64 1.69 3dufB1 LEU 223 HD13 -0.00 -0.02 -0.14 -0.04 0.93 0.72 3dufB1 LEU 223 HD23 -0.00 0.00 -0.03 -0.04 0.89 0.82 3dufB1 GLU 224 H 0.00 0.37 -0.35 -0.55 8.60 8.07 3dufB1 GLU 224 HA -0.00 0.05 0.32 -0.75 4.29 3.91 3dufB1 GLU 224 HB2 -0.00 0.04 0.16 -0.04 2.09 2.24 3dufB1 GLU 224 HB3 -0.00 0.20 0.16 -0.04 1.99 2.30 3dufB1 GLU 224 HG2 -0.01 -0.03 -0.00 -0.04 2.34 2.25 3dufB1 GLU 224 HG3 -0.00 -0.01 -0.21 -0.04 2.34 2.08 3dufB1 LYS 225 H 0.00 0.40 -0.36 -0.55 8.42 7.90 3dufB1 LYS 225 HA 0.00 0.02 0.41 -0.75 4.32 4.00 3dufB1 LYS 225 HB2 0.01 0.22 0.11 -0.04 1.87 2.17 3dufB1 LYS 225 HB3 0.00 -0.08 0.15 -0.04 1.79 1.82 3dufB1 LYS 225 HG2 0.00 -0.06 0.05 -0.04 1.46 1.40 3dufB1 LYS 225 HG3 0.00 0.21 0.13 -0.04 1.46 1.76 3dufB1 LYS 225 HD2 0.01 0.01 0.07 -0.04 1.69 1.74 3dufB1 LYS 225 HD3 0.00 -0.05 0.04 -0.04 1.68 1.63 3dufB1 LYS 225 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.91 3dufB1 LYS 225 HE3 -0.00 0.06 -0.08 -0.04 2.99 2.93 3dufB1 GLU 226 H 0.00 0.48 -0.74 -0.55 8.60 7.80 3dufB1 GLU 226 HA 0.00 0.17 0.90 -0.75 4.29 4.61 3dufB1 GLU 226 HB2 0.00 0.06 0.10 -0.04 2.09 2.21 3dufB1 GLU 226 HB3 -0.00 -0.04 0.17 -0.04 1.99 2.08 3dufB1 GLU 226 HG2 -0.00 -0.01 -0.03 -0.04 2.34 2.26 3dufB1 GLU 226 HG3 0.00 0.00 -0.38 -0.04 2.34 1.92 3dufB1 GLY 227 H 0.00 0.45 -0.15 -0.55 8.43 8.18 3dufB1 GLY 227 HA2 -0.00 0.01 0.32 -0.51 4.01 3.83 3dufB1 GLY 227 HA3 0.00 0.10 0.52 -0.51 4.01 4.12 3dufB1 ILE 228 H 0.00 0.30 -0.35 -0.55 8.25 7.65 3dufB1 ILE 228 HA 0.00 0.12 0.70 -0.75 4.18 4.24 3dufB1 ILE 228 HB 0.00 -0.05 0.02 -0.04 1.89 1.82 3dufB1 ILE 228 HG12 0.00 0.06 -0.11 -0.04 1.49 1.40 3dufB1 ILE 228 HG13 0.00 0.10 -0.17 -0.04 1.21 1.10 3dufB1 ILE 228 HG23 0.00 -0.01 -0.24 -0.04 0.93 0.64 3dufB1 ILE 228 HD13 0.00 -0.01 -0.07 -0.04 0.88 0.76 3dufB1 SER 229 H 0.00 0.23 0.17 -0.55 8.46 8.32 3dufB1 SER 229 HA -0.00 0.17 0.68 -0.75 4.49 4.59 3dufB1 SER 229 HB2 -0.00 0.16 0.09 -0.04 3.95 4.15 3dufB1 SER 229 HB3 -0.00 -0.19 0.29 -0.04 3.93 3.99 3dufB1 ALA 230 H -0.00 0.27 0.17 -0.55 8.40 8.29 3dufB1 ALA 230 HA -0.00 0.20 1.03 -0.75 4.34 4.81 3dufB1 ALA 230 HB3 -0.00 0.00 -0.09 -0.04 1.41 1.28 3dufB1 GLU 231 H -0.00 0.92 0.38 -0.55 8.60 9.35 3dufB1 GLU 231 HA -0.00 0.28 0.71 -0.75 4.29 4.52 3dufB1 GLU 231 HB2 -0.00 -0.05 0.02 -0.04 2.09 2.02 3dufB1 GLU 231 HB3 -0.00 0.03 0.15 -0.04 1.99 2.12 3dufB1 GLU 231 HG2 0.00 -0.08 -0.14 -0.04 2.34 2.07 3dufB1 GLU 231 HG3 0.00 0.18 0.04 -0.04 2.34 2.51 3dufB1 VAL 232 H -0.00 0.41 0.21 -0.55 8.24 8.31 3dufB1 VAL 232 HA 0.00 0.32 1.04 -0.75 4.13 4.74 3dufB1 VAL 232 HB -0.00 -0.05 0.08 -0.04 2.12 2.11 3dufB1 VAL 232 HG13 0.00 -0.02 -0.21 -0.04 0.97 0.70 3dufB1 VAL 232 HG23 -0.01 0.01 -0.28 -0.04 0.95 0.63 3dufB1 VAL 233 H 0.01 0.75 0.35 -0.55 8.24 8.81 3dufB1 VAL 233 HA 0.02 0.16 1.01 -0.75 4.13 4.56 3dufB1 VAL 233 HB 0.02 -0.05 0.07 -0.04 2.12 2.12 3dufB1 VAL 233 HG13 0.02 -0.02 -0.35 -0.04 0.97 0.57 3dufB1 VAL 233 HG23 0.01 0.03 -0.23 -0.04 0.95 0.71 3dufB1 ASP 234 H 0.03 0.61 0.28 -0.55 8.40 8.77 3dufB1 ASP 234 HA 0.06 0.23 0.98 -0.75 4.63 5.14 3dufB1 ASP 234 HB2 0.04 -0.01 0.03 -0.04 2.71 2.73 3dufB1 ASP 234 HB3 0.05 0.11 0.20 -0.04 2.70 3.02 3dufB1 LEU 235 H 0.08 0.48 0.31 -0.55 8.37 8.68 3dufB1 LEU 235 HA 0.01 0.06 0.46 -0.75 4.35 4.13 3dufB1 LEU 235 HB2 0.01 -0.09 0.07 -0.04 1.64 1.59 3dufB1 LEU 235 HB3 -0.04 0.14 -0.14 -0.04 1.64 1.56 3dufB1 LEU 235 HG 0.03 0.06 0.00 -0.04 1.64 1.69 3dufB1 LEU 235 HD13 -0.11 -0.00 -0.10 -0.04 0.93 0.68 3dufB1 LEU 235 HD23 -0.01 0.00 -0.03 -0.04 0.89 0.81 3dufB1 ARG 236 H 0.06 -0.00 -0.00 -0.55 8.46 7.96 3dufB1 ARG 236 HA 0.04 0.13 0.41 -0.75 4.34 4.17 3dufB1 ARG 236 HB2 0.03 0.47 0.17 -0.04 1.90 2.53 3dufB1 ARG 236 HB3 0.04 -0.02 0.05 -0.04 1.80 1.84 3dufB1 ARG 236 HG2 0.06 -0.18 0.01 -0.04 1.67 1.52 3dufB1 ARG 236 HG3 0.05 0.06 -0.31 -0.04 1.67 1.43 3dufB1 ARG 236 HD2 0.09 -0.05 -0.00 -0.04 3.22 3.21 3dufB1 ARG 236 HD3 0.08 -0.08 -0.03 -0.04 3.22 3.15 3dufB1 THR 237 H -0.01 0.63 -0.74 -0.55 8.28 7.61 3dufB1 THR 237 HA -0.04 0.11 0.73 -0.75 4.39 4.44 3dufB1 THR 237 HB -0.01 0.03 0.14 -0.04 4.32 4.44 3dufB1 THR 237 HG23 -0.02 0.01 -0.24 -0.04 1.22 0.93 3dufB1 VAL 238 H -0.11 0.36 0.07 -0.55 8.24 8.01 3dufB1 VAL 238 HA -0.17 0.08 0.57 -0.75 4.13 3.86 3dufB1 VAL 238 HB -0.27 -0.02 0.03 -0.04 2.12 1.82 3dufB1 VAL 238 HG13 -0.57 -0.05 -0.12 -0.04 0.97 0.19 3dufB1 VAL 238 HG23 -0.17 0.01 -0.16 -0.04 0.95 0.59 3dufB1 GLN 239 H -0.07 0.21 -0.45 -0.55 8.47 7.63 3dufB1 GLN 239 HA -0.05 -0.07 0.31 -0.75 4.36 3.80 3dufB1 GLN 239 HB2 -0.06 0.11 -0.10 -0.04 2.15 2.06 3dufB1 GLN 239 HB3 -0.05 -0.21 0.02 -0.04 2.02 1.74 3dufB1 GLN 239 HG2 -0.03 0.12 0.02 -0.04 2.40 2.46 3dufB1 GLN 239 HG3 -0.03 0.14 -0.11 -0.04 2.39 2.35 3dufB1 GLN 239 HE21 -0.03 -0.11 0.05 -0.04 6.97 6.84 3dufB1 GLN 239 HE22 -0.03 0.11 0.11 -0.04 7.69 7.83 3dufB1 PRO 240 HA -0.03 0.06 0.32 -0.51 4.44 4.28 3dufB1 PRO 240 HB2 -0.01 0.10 0.06 -0.04 2.28 2.38 3dufB1 PRO 240 HB3 -0.01 0.06 0.11 -0.04 2.02 2.13 3dufB1 PRO 240 HG2 -0.01 -0.01 -0.01 -0.04 2.03 1.95 3dufB1 PRO 240 HG3 -0.01 0.08 0.06 -0.04 2.03 2.12 3dufB1 PRO 240 HD2 -0.01 0.05 0.24 -0.04 3.68 3.92 3dufB1 PRO 240 HD3 -0.01 0.17 0.23 -0.04 3.65 4.00 3dufB1 LEU 241 H -0.03 0.12 0.06 -0.55 8.37 7.98 3dufB1 LEU 241 HA -0.04 0.24 0.54 -0.75 4.35 4.34 3dufB1 LEU 241 HB2 -0.03 -0.00 0.00 -0.04 1.64 1.57 3dufB1 LEU 241 HB3 -0.03 -0.04 -0.13 -0.04 1.64 1.41 3dufB1 LEU 241 HG -0.04 -0.01 -0.10 -0.04 1.64 1.45 3dufB1 LEU 241 HD13 -0.08 0.01 -0.06 -0.04 0.93 0.76 3dufB1 LEU 241 HD23 -0.05 0.00 -0.13 -0.04 0.89 0.67 3dufB1 ASP 242 H -0.02 0.16 0.01 -0.55 8.40 8.01 3dufB1 ASP 242 HA -0.01 0.27 0.69 -0.75 4.63 4.83 3dufB1 ASP 242 HB2 0.00 0.15 -0.05 -0.04 2.71 2.77 3dufB1 ASP 242 HB3 -0.00 -0.06 0.22 -0.04 2.70 2.81 3dufB1 ILE 243 H -0.01 0.45 -0.02 -0.55 8.25 8.12 3dufB1 ILE 243 HA -0.01 0.03 0.28 -0.75 4.18 3.73 3dufB1 ILE 243 HB -0.01 0.02 0.08 -0.04 1.89 1.95 3dufB1 ILE 243 HG12 -0.01 0.12 0.01 -0.04 1.49 1.56 3dufB1 ILE 243 HG13 -0.01 0.07 0.01 -0.04 1.21 1.24 3dufB1 ILE 243 HG23 -0.01 0.02 -0.13 -0.04 0.93 0.77 3dufB1 ILE 243 HD13 -0.01 -0.01 -0.08 -0.04 0.88 0.74 3dufB1 GLU 244 H -0.00 0.14 -0.14 -0.55 8.60 8.05 3dufB1 GLU 244 HA -0.00 0.12 0.36 -0.75 4.29 4.01 3dufB1 GLU 244 HB2 0.00 0.04 0.08 -0.04 2.09 2.17 3dufB1 GLU 244 HB3 0.00 -0.01 0.05 -0.04 1.99 1.98 3dufB1 GLU 244 HG2 0.00 0.05 -0.03 -0.04 2.34 2.32 3dufB1 GLU 244 HG3 0.00 0.01 -0.17 -0.04 2.34 2.14 3dufB1 THR 245 H 0.00 0.10 -0.20 -0.55 8.28 7.63 3dufB1 THR 245 HA 0.00 0.11 0.38 -0.75 4.39 4.13 3dufB1 THR 245 HB 0.01 -0.00 0.07 -0.04 4.32 4.35 3dufB1 THR 245 HG23 0.01 0.01 -0.26 -0.04 1.22 0.93 3dufB1 ILE 246 H -0.00 0.41 -0.20 -0.55 8.25 7.91 3dufB1 ILE 246 HA 0.00 0.00 0.30 -0.75 4.18 3.73 3dufB1 ILE 246 HB -0.01 0.07 0.10 -0.04 1.89 2.02 3dufB1 ILE 246 HG12 -0.00 0.27 0.02 -0.04 1.49 1.73 3dufB1 ILE 246 HG13 -0.01 -0.06 -0.11 -0.04 1.21 0.99 3dufB1 ILE 246 HG23 -0.01 -0.00 -0.23 -0.04 0.93 0.65 3dufB1 ILE 246 HD13 0.00 -0.02 -0.09 -0.04 0.88 0.72 3dufB1 ILE 247 H -0.00 0.65 -0.03 -0.55 8.25 8.32 3dufB1 ILE 247 HA -0.00 -0.02 0.37 -0.75 4.18 3.78 3dufB1 ILE 247 HB -0.00 0.07 0.09 -0.04 1.89 2.00 3dufB1 ILE 247 HG12 -0.01 0.12 0.08 -0.04 1.49 1.65 3dufB1 ILE 247 HG13 -0.01 -0.01 -0.05 -0.04 1.21 1.11 3dufB1 ILE 247 HG23 -0.00 0.00 -0.18 -0.04 0.93 0.71 3dufB1 ILE 247 HD13 -0.01 -0.02 -0.07 -0.04 0.88 0.75 3dufB1 GLY 248 H -0.00 0.66 -0.18 -0.55 8.43 8.37 3dufB1 GLY 248 HA2 -0.00 0.02 0.32 -0.51 4.01 3.83 3dufB1 GLY 248 HA3 0.00 0.04 0.27 -0.51 4.01 3.81 3dufB1 SER 249 H -0.00 0.41 -0.38 -0.55 8.46 7.94 3dufB1 SER 249 HA -0.00 0.07 0.42 -0.75 4.49 4.23 3dufB1 SER 249 HB2 0.00 -0.05 0.03 -0.04 3.95 3.89 3dufB1 SER 249 HB3 0.00 0.14 0.12 -0.04 3.93 4.15 3dufB1 VAL 250 H -0.00 0.47 -0.03 -0.55 8.24 8.13 3dufB1 VAL 250 HA -0.01 0.02 0.51 -0.75 4.13 3.91 3dufB1 VAL 250 HB -0.01 0.05 0.08 -0.04 2.12 2.20 3dufB1 VAL 250 HG13 -0.01 0.00 -0.17 -0.04 0.97 0.75 3dufB1 VAL 250 HG23 -0.01 0.06 -0.03 -0.04 0.95 0.93 3dufB1 GLU 251 H -0.00 0.65 -0.20 -0.55 8.60 8.50 3dufB1 GLU 251 HA -0.00 0.09 0.52 -0.75 4.29 4.14 3dufB1 GLU 251 HB2 -0.00 0.09 0.07 -0.04 2.09 2.21 3dufB1 GLU 251 HB3 -0.00 -0.03 0.18 -0.04 1.99 2.10 3dufB1 GLU 251 HG2 -0.00 -0.04 -0.00 -0.04 2.34 2.26 3dufB1 GLU 251 HG3 -0.00 0.06 0.01 -0.04 2.34 2.37 3dufB1 LYS 252 H -0.00 -0.09 -0.97 -0.55 8.42 6.81 3dufB1 LYS 252 HA -0.00 0.13 0.79 -0.75 4.32 4.48 3dufB1 LYS 252 HB2 -0.00 0.09 -0.12 -0.04 1.87 1.80 3dufB1 LYS 252 HB3 -0.00 0.10 0.05 -0.04 1.79 1.90 3dufB1 LYS 252 HG2 -0.00 0.03 0.02 -0.04 1.46 1.46 3dufB1 LYS 252 HG3 -0.00 -0.03 0.08 -0.04 1.46 1.47 3dufB1 LYS 252 HD2 -0.00 -0.07 0.01 -0.04 1.69 1.58 3dufB1 LYS 252 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.60 3dufB1 LYS 252 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.95 3dufB1 LYS 252 HE3 -0.00 0.06 0.01 -0.04 2.99 3.02 3dufB1 THR 253 H -0.00 0.03 0.16 -0.55 8.28 7.91 3dufB1 THR 253 HA -0.00 0.36 0.78 -0.75 4.39 4.77 3dufB1 THR 253 HB -0.00 0.10 -0.42 -0.04 4.32 3.96 3dufB1 THR 253 HG23 -0.00 0.03 -0.33 -0.04 1.22 0.87 3dufB1 GLY 254 H -0.00 0.47 0.30 -0.55 8.43 8.65 3dufB1 GLY 254 HA2 -0.01 0.12 0.35 -0.51 4.01 3.97 3dufB1 GLY 254 HA3 -0.00 0.14 0.53 -0.51 4.01 4.17 3dufB1 ARG 255 H -0.01 0.13 -0.22 -0.55 8.46 7.81 3dufB1 ARG 255 HA -0.03 0.11 0.80 -0.75 4.34 4.46 3dufB1 ARG 255 HB2 -0.01 0.07 0.03 -0.04 1.90 1.95 3dufB1 ARG 255 HB3 -0.02 -0.06 0.05 -0.04 1.80 1.72 3dufB1 ARG 255 HG2 -0.01 -0.04 -0.01 -0.04 1.67 1.56 3dufB1 ARG 255 HG3 -0.00 0.04 -0.51 -0.04 1.67 1.17 3dufB1 ARG 255 HD2 0.01 0.08 -0.01 -0.04 3.22 3.26 3dufB1 ARG 255 HD3 0.02 0.02 -0.10 -0.04 3.22 3.12 3dufB1 ALA 256 H -0.04 0.32 0.18 -0.55 8.40 8.31 3dufB1 ALA 256 HA -0.02 0.08 0.50 -0.75 4.34 4.15 3dufB1 ALA 256 HB3 -0.02 0.03 0.01 -0.04 1.41 1.40 3dufB1 ILE 257 H -0.01 0.56 0.40 -0.55 8.25 8.65 3dufB1 ILE 257 HA -0.02 0.35 0.81 -0.75 4.18 4.56 3dufB1 ILE 257 HB -0.02 -0.00 -0.04 -0.04 1.89 1.79 3dufB1 ILE 257 HG12 -0.01 0.04 -0.05 -0.04 1.49 1.42 3dufB1 ILE 257 HG13 -0.01 -0.12 -0.15 -0.04 1.21 0.90 3dufB1 ILE 257 HG23 -0.03 -0.02 -0.26 -0.04 0.93 0.58 3dufB1 ILE 257 HD13 -0.02 -0.02 -0.17 -0.04 0.88 0.64 3dufB1 VAL 258 H -0.01 0.51 0.34 -0.55 8.24 8.53 3dufB1 VAL 258 HA 0.02 0.22 1.08 -0.75 4.13 4.71 3dufB1 VAL 258 HB 0.02 -0.04 0.10 -0.04 2.12 2.15 3dufB1 VAL 258 HG13 0.07 -0.03 -0.09 -0.04 0.97 0.87 3dufB1 VAL 258 HG23 0.01 0.01 -0.16 -0.04 0.95 0.76 3dufB1 VAL 259 H 0.04 0.84 0.41 -0.55 8.24 8.99 3dufB1 VAL 259 HA -0.00 0.27 1.15 -0.75 4.13 4.79 3dufB1 VAL 259 HB -0.01 -0.05 0.04 -0.04 2.12 2.06 3dufB1 VAL 259 HG13 -0.04 -0.02 -0.18 -0.04 0.97 0.69 3dufB1 VAL 259 HG23 -0.01 0.02 -0.24 -0.04 0.95 0.68 3dufB1 GLN 260 H -0.02 0.76 0.38 -0.55 8.47 9.04 3dufB1 GLN 260 HA -0.23 0.04 0.81 -0.75 4.36 4.23 3dufB1 GLN 260 HB2 0.09 -0.22 0.17 -0.04 2.15 2.15 3dufB1 GLN 260 HB3 0.25 0.03 -0.09 -0.04 2.02 2.17 3dufB1 GLN 260 HG2 0.05 0.13 -0.02 -0.04 2.40 2.53 3dufB1 GLN 260 HG3 0.03 0.16 -0.14 -0.04 2.39 2.41 3dufB1 GLN 260 HE21 0.08 0.48 -0.22 -0.04 6.97 7.26 3dufB1 GLN 260 HE22 0.05 0.20 -0.46 -0.04 7.69 7.44 3dufB1 GLU 261 H -0.12 0.04 0.22 -0.55 8.60 8.20 3dufB1 GLU 261 HA 0.01 0.25 0.67 -0.75 4.29 4.46 3dufB1 GLU 261 HB2 0.01 -0.04 0.13 -0.04 2.09 2.16 3dufB1 GLU 261 HB3 0.11 -0.09 0.14 -0.04 1.99 2.12 3dufB1 GLU 261 HG2 0.26 -0.00 0.02 -0.04 2.34 2.58 3dufB1 GLU 261 HG3 0.15 0.14 0.13 -0.04 2.34 2.72 3dufB1 ALA 262 H 0.09 -0.10 -0.01 -0.55 8.40 7.84 3dufB1 ALA 262 HA 0.23 0.08 0.48 -0.75 4.34 4.37 3dufB1 ALA 262 HB3 0.16 -0.03 0.08 -0.04 1.41 1.58 3dufB1 GLN 263 H 0.19 0.02 0.13 -0.55 8.47 8.26 3dufB1 GLN 263 HA -0.03 0.28 0.33 -0.75 4.36 4.18 3dufB1 GLN 263 HB2 0.14 -0.12 0.01 -0.04 2.15 2.14 3dufB1 GLN 263 HB3 0.10 -0.05 -0.02 -0.04 2.02 2.00 3dufB1 GLN 263 HG2 0.27 0.11 0.05 -0.04 2.40 2.78 3dufB1 GLN 263 HG3 0.40 0.23 0.07 -0.04 2.39 3.05 3dufB1 GLN 263 HE21 0.31 -0.21 0.05 -0.04 6.97 7.08 3dufB1 GLN 263 HE22 0.36 0.41 0.05 -0.04 7.69 8.46 3dufB1 ARG 264 H -0.03 0.44 0.10 -0.55 8.46 8.41 3dufB1 ARG 264 HA -0.00 0.06 0.34 -0.75 4.34 3.99 3dufB1 ARG 264 HB2 -0.04 0.09 0.05 -0.04 1.90 1.95 3dufB1 ARG 264 HB3 -0.01 -0.07 0.09 -0.04 1.80 1.77 3dufB1 ARG 264 HG2 -0.00 0.02 -0.22 -0.04 1.67 1.42 3dufB1 ARG 264 HG3 -0.01 -0.03 -0.03 -0.04 1.67 1.57 3dufB1 ARG 264 HD2 -0.02 -0.02 -0.03 -0.04 3.22 3.11 3dufB1 ARG 264 HD3 -0.01 0.03 -0.04 -0.04 3.22 3.15 3dufB1 GLN 265 H 0.03 0.04 -0.17 -0.55 8.47 7.83 3dufB1 GLN 265 HA 0.03 0.15 0.45 -0.75 4.36 4.23 3dufB1 GLN 265 HB2 0.03 0.05 0.11 -0.04 2.15 2.30 3dufB1 GLN 265 HB3 0.03 -0.02 0.06 -0.04 2.02 2.05 3dufB1 GLN 265 HG2 0.06 -0.10 -0.13 -0.04 2.40 2.19 3dufB1 GLN 265 HG3 0.06 0.01 -0.29 -0.04 2.39 2.13 3dufB1 GLN 265 HE21 0.04 0.02 -0.03 -0.04 6.97 6.96 3dufB1 GLN 265 HE22 0.04 -0.00 -0.05 -0.04 7.69 7.64 3dufB1 ALA 266 H 0.06 0.29 -0.93 -0.55 8.40 7.26 3dufB1 ALA 266 HA 0.06 0.23 0.75 -0.75 4.34 4.63 3dufB1 ALA 266 HB3 0.10 -0.07 0.03 -0.04 1.41 1.44 3dufB1 GLY 267 H 0.09 -0.00 0.12 -0.55 8.43 8.09 3dufB1 GLY 267 HA2 0.13 -0.12 0.30 -0.51 4.01 3.80 3dufB1 GLY 267 HA3 0.12 0.08 0.51 -0.51 4.01 4.22 3dufB1 ILE 268 H 0.09 0.02 0.15 -0.55 8.25 7.97 3dufB1 ILE 268 HA -0.01 0.31 0.81 -0.75 4.18 4.54 3dufB1 ILE 268 HB -0.11 0.07 0.08 -0.04 1.89 1.90 3dufB1 ILE 268 HG12 -0.48 0.05 -0.09 -0.04 1.49 0.94 3dufB1 ILE 268 HG13 -0.17 -0.19 -0.01 -0.04 1.21 0.80 3dufB1 ILE 268 HG23 -0.08 0.02 -0.25 -0.04 0.93 0.58 3dufB1 ILE 268 HD13 -0.28 0.02 -0.27 -0.04 0.88 0.31 3dufB1 ALA 269 H 0.07 0.08 0.08 -0.55 8.40 8.08 3dufB1 ALA 269 HA 0.03 0.05 0.34 -0.75 4.34 4.01 3dufB1 ALA 269 HB3 0.05 0.05 0.00 -0.04 1.41 1.47 3dufB1 ALA 270 H 0.01 0.18 -0.34 -0.55 8.40 7.71 3dufB1 ALA 270 HA 0.00 0.09 0.32 -0.75 4.34 3.99 3dufB1 ALA 270 HB3 0.01 0.05 -0.04 -0.04 1.41 1.38 3dufB1 ASN 271 H -0.01 0.23 -0.34 -0.55 8.53 7.87 3dufB1 ASN 271 HA -0.01 0.12 0.50 -0.75 4.76 4.61 3dufB1 ASN 271 HB2 -0.02 0.01 0.04 -0.04 2.88 2.88 3dufB1 ASN 271 HB3 -0.03 0.08 0.05 -0.04 2.79 2.85 3dufB1 ASN 271 HD21 -0.02 0.01 -0.05 -0.04 7.03 6.92 3dufB1 ASN 271 HD22 -0.03 -0.02 -0.17 -0.04 7.74 7.48 3dufB1 VAL 272 H -0.02 0.32 -0.15 -0.55 8.24 7.85 3dufB1 VAL 272 HA -0.02 0.06 0.43 -0.75 4.13 3.84 3dufB1 VAL 272 HB -0.00 0.07 0.07 -0.04 2.12 2.21 3dufB1 VAL 272 HG13 -0.01 -0.01 -0.11 -0.04 0.97 0.81 3dufB1 VAL 272 HG23 -0.04 0.05 -0.05 -0.04 0.95 0.87 3dufB1 VAL 273 H -0.01 0.60 -0.10 -0.55 8.24 8.18 3dufB1 VAL 273 HA -0.01 0.03 0.32 -0.75 4.13 3.71 3dufB1 VAL 273 HB -0.01 0.06 0.09 -0.04 2.12 2.22 3dufB1 VAL 273 HG13 -0.02 0.01 -0.11 -0.04 0.97 0.80 3dufB1 VAL 273 HG23 -0.01 0.02 -0.08 -0.04 0.95 0.84 3dufB1 ALA 274 H -0.01 0.44 -0.26 -0.55 8.40 8.02 3dufB1 ALA 274 HA -0.01 0.04 0.38 -0.75 4.34 3.99 3dufB1 ALA 274 HB3 -0.01 0.03 0.09 -0.04 1.41 1.48 3dufB1 GLU 275 H -0.01 0.49 -0.26 -0.55 8.60 8.27 3dufB1 GLU 275 HA -0.01 0.04 0.42 -0.75 4.29 3.99 3dufB1 GLU 275 HB2 -0.01 0.11 0.18 -0.04 2.09 2.32 3dufB1 GLU 275 HB3 -0.01 -0.08 -0.04 -0.04 1.99 1.82 3dufB1 GLU 275 HG2 -0.01 0.11 0.06 -0.04 2.34 2.45 3dufB1 GLU 275 HG3 -0.01 -0.09 0.00 -0.04 2.34 2.20 3dufB1 ILE 276 H -0.01 0.51 -0.25 -0.55 8.25 7.95 3dufB1 ILE 276 HA -0.01 -0.01 0.43 -0.75 4.18 3.84 3dufB1 ILE 276 HB -0.02 0.12 0.10 -0.04 1.89 2.05 3dufB1 ILE 276 HG12 -0.01 -0.07 -0.08 -0.04 1.49 1.28 3dufB1 ILE 276 HG13 -0.01 0.21 -0.00 -0.04 1.21 1.36 3dufB1 ILE 276 HG23 -0.02 -0.01 -0.21 -0.04 0.93 0.66 3dufB1 ILE 276 HD13 -0.01 -0.02 -0.16 -0.04 0.88 0.65 3dufB1 ASN 277 H -0.01 0.53 -0.15 -0.55 8.53 8.35 3dufB1 ASN 277 HA -0.02 0.04 0.33 -0.75 4.76 4.36 3dufB1 ASN 277 HB2 -0.01 0.11 0.11 -0.04 2.88 3.05 3dufB1 ASN 277 HB3 -0.01 -0.03 0.04 -0.04 2.79 2.74 3dufB1 ASN 277 HD21 -0.04 -0.09 0.03 -0.04 7.03 6.89 3dufB1 ASN 277 HD22 -0.03 0.02 -0.00 -0.04 7.74 7.69 3dufB1 GLU 278 H -0.01 0.26 -0.48 -0.55 8.60 7.83 3dufB1 GLU 278 HA -0.01 0.14 0.68 -0.75 4.29 4.34 3dufB1 GLU 278 HB2 -0.01 0.06 0.06 -0.04 2.09 2.17 3dufB1 GLU 278 HB3 -0.01 0.03 0.05 -0.04 1.99 2.02 3dufB1 GLU 278 HG2 -0.00 0.00 0.12 -0.04 2.34 2.42 3dufB1 GLU 278 HG3 -0.00 -0.04 0.02 -0.04 2.34 2.27 3dufB1 ARG 279 H -0.01 0.24 -0.17 -0.55 8.46 7.97 3dufB1 ARG 279 HA -0.00 0.24 1.06 -0.75 4.34 4.88 3dufB1 ARG 279 HB2 -0.01 0.00 0.08 -0.04 1.90 1.94 3dufB1 ARG 279 HB3 -0.00 -0.04 0.03 -0.04 1.80 1.75 3dufB1 ARG 279 HG2 -0.00 0.04 -0.19 -0.04 1.67 1.47 3dufB1 ARG 279 HG3 -0.01 0.17 -0.02 -0.04 1.67 1.77 3dufB1 ARG 279 HD2 -0.01 -0.04 -0.04 -0.04 3.22 3.10 3dufB1 ARG 279 HD3 -0.00 -0.02 -0.03 -0.04 3.22 3.12 3dufB1 ALA 280 H -0.01 0.56 0.16 -0.55 8.40 8.57 3dufB1 ALA 280 HA -0.01 0.20 0.85 -0.75 4.34 4.63 3dufB1 ALA 280 HB3 -0.01 0.01 0.05 -0.04 1.41 1.42 3dufB1 ILE 281 H -0.01 0.18 -0.47 -0.55 8.25 7.41 3dufB1 ILE 281 HA -0.01 0.05 0.33 -0.75 4.18 3.79 3dufB1 ILE 281 HB -0.01 0.48 0.12 -0.04 1.89 2.43 3dufB1 ILE 281 HG12 -0.00 -0.03 0.00 -0.04 1.49 1.42 3dufB1 ILE 281 HG13 -0.00 -0.01 -0.08 -0.04 1.21 1.08 3dufB1 ILE 281 HG23 -0.00 -0.01 -0.13 -0.04 0.93 0.75 3dufB1 ILE 281 HD13 -0.01 -0.01 0.07 -0.04 0.88 0.89 3dufB1 LEU 282 H -0.00 0.09 -0.36 -0.55 8.37 7.55 3dufB1 LEU 282 HA -0.00 0.16 0.50 -0.75 4.35 4.26 3dufB1 LEU 282 HB2 -0.00 0.01 -0.00 -0.04 1.64 1.60 3dufB1 LEU 282 HB3 0.00 0.02 0.10 -0.04 1.64 1.72 3dufB1 LEU 282 HG -0.00 -0.05 -0.05 -0.04 1.64 1.50 3dufB1 LEU 282 HD13 0.00 -0.00 -0.00 -0.04 0.93 0.88 3dufB1 LEU 282 HD23 0.00 0.02 -0.05 -0.04 0.89 0.81 3dufB1 SER 283 H -0.00 0.40 -0.41 -0.55 8.46 7.90 3dufB1 SER 283 HA -0.00 0.20 0.87 -0.75 4.49 4.81 3dufB1 SER 283 HB2 -0.01 0.02 -0.03 -0.04 3.95 3.89 3dufB1 SER 283 HB3 -0.00 0.01 0.09 -0.04 3.93 3.98 3dufB1 LEU 284 H -0.01 0.14 -0.09 -0.55 8.37 7.86 3dufB1 LEU 284 HA -0.02 0.21 0.61 -0.75 4.35 4.40 3dufB1 LEU 284 HB2 -0.02 0.05 0.08 -0.04 1.64 1.71 3dufB1 LEU 284 HB3 -0.04 0.03 0.02 -0.04 1.64 1.61 3dufB1 LEU 284 HG -0.02 0.16 -0.08 -0.04 1.64 1.66 3dufB1 LEU 284 HD13 -0.03 -0.03 -0.10 -0.04 0.93 0.72 3dufB1 LEU 284 HD23 -0.03 0.00 -0.16 -0.04 0.89 0.66 3dufB1 GLU 285 H -0.02 0.49 0.47 -0.55 8.60 8.99 3dufB1 GLU 285 HA 0.03 0.13 0.88 -0.75 4.29 4.57 3dufB1 GLU 285 HB2 0.02 0.03 0.06 -0.04 2.09 2.16 3dufB1 GLU 285 HB3 0.04 -0.06 0.13 -0.04 1.99 2.07 3dufB1 GLU 285 HG2 0.01 0.12 0.01 -0.04 2.34 2.44 3dufB1 GLU 285 HG3 0.01 0.02 0.04 -0.04 2.34 2.37 3dufB1 ALA 286 H -0.06 0.11 0.28 -0.55 8.40 8.19 3dufB1 ALA 286 HA -0.32 0.14 0.72 -0.75 4.34 4.13 3dufB1 ALA 286 HB3 -0.18 0.01 0.09 -0.04 1.41 1.29 3dufB1 PRO 287 HA -0.16 0.03 0.48 -0.51 4.44 4.28 3dufB1 PRO 287 HB2 -0.17 0.01 -0.07 -0.04 2.28 2.00 3dufB1 PRO 287 HB3 -0.20 0.02 0.08 -0.04 2.02 1.88 3dufB1 PRO 287 HG2 -0.50 0.00 0.07 -0.04 2.03 1.56 3dufB1 PRO 287 HG3 -0.52 0.02 0.06 -0.04 2.03 1.55 3dufB1 PRO 287 HD2 -1.94 0.15 0.26 -0.04 3.68 2.12 3dufB1 PRO 287 HD3 -0.96 0.14 0.15 -0.04 3.65 2.93 3dufB1 VAL 288 H -0.09 0.09 0.15 -0.55 8.24 7.85 3dufB1 VAL 288 HA -0.07 0.31 0.70 -0.75 4.13 4.31 3dufB1 VAL 288 HB -0.04 -0.06 0.16 -0.04 2.12 2.13 3dufB1 VAL 288 HG13 -0.03 -0.02 -0.27 -0.04 0.97 0.61 3dufB1 VAL 288 HG23 -0.05 0.01 -0.02 -0.04 0.95 0.85 3dufB1 LEU 289 H -0.06 0.34 0.31 -0.55 8.37 8.41 3dufB1 LEU 289 HA -0.04 0.12 0.77 -0.75 4.35 4.44 3dufB1 LEU 289 HB2 -0.04 0.00 0.07 -0.04 1.64 1.64 3dufB1 LEU 289 HB3 -0.03 -0.01 0.10 -0.04 1.64 1.65 3dufB1 LEU 289 HG -0.09 0.20 -0.06 -0.04 1.64 1.65 3dufB1 LEU 289 HD13 -0.02 0.00 -0.02 -0.04 0.93 0.85 3dufB1 LEU 289 HD23 -0.05 -0.00 -0.14 -0.04 0.89 0.65 3dufB1 ARG 290 H -0.03 0.17 0.20 -0.55 8.46 8.25 3dufB1 ARG 290 HA -0.01 0.16 1.05 -0.75 4.34 4.79 3dufB1 ARG 290 HB2 -0.02 -0.01 0.06 -0.04 1.90 1.89 3dufB1 ARG 290 HB3 -0.01 -0.01 -0.07 -0.04 1.80 1.67 3dufB1 ARG 290 HG2 0.00 -0.05 -0.06 -0.04 1.67 1.52 3dufB1 ARG 290 HG3 -0.01 0.07 -0.22 -0.04 1.67 1.47 3dufB1 ARG 290 HD2 0.00 -0.02 -0.11 -0.04 3.22 3.05 3dufB1 ARG 290 HD3 0.00 -0.05 -0.30 -0.04 3.22 2.83 3dufB1 VAL 291 H -0.02 0.69 0.38 -0.55 8.24 8.74 3dufB1 VAL 291 HA -0.05 0.18 0.92 -0.75 4.13 4.42 3dufB1 VAL 291 HB -0.03 -0.10 0.18 -0.04 2.12 2.13 3dufB1 VAL 291 HG13 -0.06 -0.00 -0.15 -0.04 0.97 0.72 3dufB1 VAL 291 HG23 -0.03 0.01 -0.19 -0.04 0.95 0.70 3dufB1 ALA 292 H -0.08 0.27 0.14 -0.55 8.40 8.19 3dufB1 ALA 292 HA -0.08 0.29 0.76 -0.75 4.34 4.56 3dufB1 ALA 292 HB3 -0.05 0.01 -0.13 -0.04 1.41 1.20 3dufB1 ALA 293 H -0.19 0.48 0.10 -0.55 8.40 8.25 3dufB1 ALA 293 HA -0.55 0.24 0.75 -0.75 4.34 4.02 3dufB1 ALA 293 HB3 -1.12 -0.02 -0.00 -0.04 1.41 0.22 3dufB1 PRO 294 HA -0.14 0.05 0.46 -0.51 4.44 4.30 3dufB1 PRO 294 HB2 0.03 -0.04 0.02 -0.04 2.28 2.25 3dufB1 PRO 294 HB3 -0.05 0.04 0.10 -0.04 2.02 2.06 3dufB1 PRO 294 HG2 -0.36 0.07 0.12 -0.04 2.03 1.82 3dufB1 PRO 294 HG3 -0.28 0.08 0.12 -0.04 2.03 1.91 3dufB1 PRO 294 HD2 -2.28 0.05 0.23 -0.04 3.68 1.64 3dufB1 PRO 294 HD3 -0.85 0.31 0.34 -0.04 3.65 3.41 3dufB1 ASP 295 H 0.01 0.17 0.13 -0.55 8.40 8.17 3dufB1 ASP 295 HA 0.11 0.07 0.60 -0.75 4.63 4.66 3dufB1 ASP 295 HB2 0.04 0.04 0.20 -0.04 2.71 2.95 3dufB1 ASP 295 HB3 0.06 0.04 0.23 -0.04 2.70 2.99 3dufB1 THR 296 H 0.39 0.46 -0.33 -0.55 8.28 8.25 3dufB1 THR 296 HA 0.14 0.19 0.86 -0.75 4.39 4.82 3dufB1 THR 296 HB 0.14 -0.07 0.10 -0.04 4.32 4.45 3dufB1 THR 296 HG23 0.22 -0.01 -0.17 -0.04 1.22 1.21 3dufB1 VAL 297 H 0.06 0.10 0.08 -0.55 8.24 7.93 3dufB1 VAL 297 HA 0.06 0.02 0.44 -0.75 4.13 3.90 3dufB1 VAL 297 HB -0.06 0.00 0.03 -0.04 2.12 2.05 3dufB1 VAL 297 HG13 -0.09 0.06 -0.05 -0.04 0.97 0.85 3dufB1 VAL 297 HG23 0.02 0.01 0.04 -0.04 0.95 0.97 3dufB1 TYR 298 H 0.04 0.01 0.13 -0.55 8.29 7.92 3dufB1 TYR 298 HA -0.83 0.13 0.35 -0.75 4.56 3.46 3dufB1 TYR 298 HB2 -0.11 -0.07 0.11 -0.04 3.06 2.95 3dufB1 TYR 298 HB3 -0.21 -0.09 0.07 -0.04 2.98 2.71 3dufB1 TYR 298 HD2 -0.11 -0.01 -0.15 -0.04 7.15 6.84 3dufB1 TYR 298 HE2 0.02 0.00 -0.06 -0.04 6.85 6.77 3dufB1 PRO 299 HA -0.47 0.04 0.38 -0.51 4.44 3.88 3dufB1 PRO 299 HB2 -0.40 0.03 -0.19 -0.04 2.28 1.67 3dufB1 PRO 299 HB3 -0.95 0.09 0.04 -0.04 2.02 1.15 3dufB1 PRO 299 HG2 -1.04 -0.08 -0.10 -0.04 2.03 0.76 3dufB1 PRO 299 HG3 -1.06 0.10 -0.05 -0.04 2.03 0.98 3dufB1 PRO 299 HD2 -2.69 -0.04 0.13 -0.04 3.68 1.03 3dufB1 PRO 299 HD3 -3.69 0.25 0.14 -0.04 3.65 0.31 3dufB1 PHE 300 H 0.10 0.14 0.11 -0.55 8.34 8.14 3dufB1 PHE 300 HA -0.07 0.05 0.43 -0.75 4.62 4.27 3dufB1 PHE 300 HB2 -0.09 -0.02 0.10 -0.04 3.15 3.10 3dufB1 PHE 300 HB3 -0.07 0.00 0.05 -0.04 3.06 3.00 3dufB1 PHE 300 HD2 -0.07 -0.02 0.07 -0.04 7.28 7.21 3dufB1 PHE 300 HE2 -0.04 0.03 0.01 -0.04 7.38 7.34 3dufB1 PHE 300 HZ -0.03 0.03 0.01 -0.04 7.32 7.29 3dufB1 ALA 301 H 0.06 0.19 0.14 -0.55 8.40 8.24 3dufB1 ALA 301 HA 0.12 -0.01 0.32 -0.75 4.34 4.01 3dufB1 ALA 301 HB3 -0.00 0.06 0.02 -0.04 1.41 1.45 3dufB1 GLN 302 H -0.03 0.07 -0.25 -0.55 8.47 7.72 3dufB1 GLN 302 HA -0.17 0.07 0.39 -0.75 4.36 3.89 3dufB1 GLN 302 HB2 -0.04 -0.02 0.01 -0.04 2.15 2.06 3dufB1 GLN 302 HB3 -0.05 0.04 0.03 -0.04 2.02 2.00 3dufB1 GLN 302 HG2 -0.09 -0.05 0.03 -0.04 2.40 2.24 3dufB1 GLN 302 HG3 -0.07 0.05 0.02 -0.04 2.39 2.34 3dufB1 GLN 302 HE21 -0.28 0.05 -0.03 -0.04 6.97 6.66 3dufB1 GLN 302 HE22 -0.25 -0.05 -0.05 -0.04 7.69 7.30 3dufB1 ALA 303 H 0.01 0.70 -0.27 -0.55 8.40 8.30 3dufB1 ALA 303 HA 0.05 0.20 0.93 -0.75 4.34 4.77 3dufB1 ALA 303 HB3 0.01 0.00 0.05 -0.04 1.41 1.44 3dufB1 GLU 304 H 0.10 0.46 -0.23 -0.55 8.60 8.38 3dufB1 GLU 304 HA 0.02 0.05 0.36 -0.75 4.29 3.97 3dufB1 GLU 304 HB2 0.18 0.07 0.12 -0.04 2.09 2.41 3dufB1 GLU 304 HB3 0.11 -0.04 0.00 -0.04 1.99 2.02 3dufB1 GLU 304 HG2 -0.00 -0.00 0.01 -0.04 2.34 2.30 3dufB1 GLU 304 HG3 0.12 0.26 0.06 -0.04 2.34 2.74 3dufB1 SER 305 H 0.13 0.16 -0.10 -0.55 8.46 8.10 3dufB1 SER 305 HA 0.09 0.06 0.37 -0.75 4.49 4.27 3dufB1 SER 305 HB2 0.08 -0.03 0.10 -0.04 3.95 4.06 3dufB1 SER 305 HB3 0.07 0.06 -0.01 -0.04 3.93 4.01 3dufB1 VAL 306 H 0.10 0.08 -0.16 -0.55 8.24 7.70 3dufB1 VAL 306 HA 0.06 0.12 0.43 -0.75 4.13 3.98 3dufB1 VAL 306 HB 0.06 0.03 0.09 -0.04 2.12 2.25 3dufB1 VAL 306 HG13 0.05 -0.01 0.01 -0.04 0.97 0.97 3dufB1 VAL 306 HG23 0.10 -0.01 -0.03 -0.04 0.95 0.97 3dufB1 TRP 307 H 0.25 0.14 -0.51 -0.55 7.97 7.30 3dufB1 TRP 307 HA -0.02 0.12 0.75 -0.75 4.62 4.72 3dufB1 TRP 307 HB2 -0.05 0.06 0.07 -0.04 3.23 3.27 3dufB1 TRP 307 HB3 -0.09 -0.04 0.12 -0.04 3.23 3.17 3dufB1 TRP 307 HD1 -0.02 -0.01 0.00 -0.04 7.22 7.15 3dufB1 TRP 307 HE1 -0.02 -0.08 -0.06 -0.04 10.20 10.00 3dufB1 TRP 307 HE3 -0.13 0.03 -0.19 -0.04 7.59 7.27 3dufB1 TRP 307 HZ2 0.00 0.18 -0.09 -0.04 7.44 7.49 3dufB1 TRP 307 HZ3 0.06 -0.05 -0.00 -0.04 7.13 7.09 3dufB1 TRP 307 HH2 0.09 -0.14 -0.03 -0.04 7.19 7.06 3dufB1 LEU 308 H 0.26 0.63 0.16 -0.55 8.37 8.88 3dufB1 LEU 308 HA 0.09 0.06 0.55 -0.75 4.35 4.29 3dufB1 LEU 308 HB2 0.14 0.08 0.12 -0.04 1.64 1.94 3dufB1 LEU 308 HB3 0.12 0.03 0.00 -0.04 1.64 1.75 3dufB1 LEU 308 HG 0.32 -0.01 0.10 -0.04 1.64 2.00 3dufB1 LEU 308 HD13 0.17 -0.06 -0.10 -0.04 0.93 0.90 3dufB1 LEU 308 HD23 0.40 -0.02 0.06 -0.04 0.89 1.28 3dufB1 PRO 309 HA -0.07 0.07 0.51 -0.51 4.44 4.43 3dufB1 PRO 309 HB2 -0.06 -0.05 -0.08 -0.04 2.28 2.04 3dufB1 PRO 309 HB3 -0.12 0.14 -0.03 -0.04 2.02 1.97 3dufB1 PRO 309 HG2 -0.04 -0.13 0.03 -0.04 2.03 1.85 3dufB1 PRO 309 HG3 -0.09 0.22 0.02 -0.04 2.03 2.13 3dufB1 PRO 309 HD2 -0.03 -0.03 0.28 -0.04 3.68 3.87 3dufB1 PRO 309 HD3 -0.24 0.21 0.14 -0.04 3.65 3.73 3dufB1 ASN 310 H -0.04 0.09 0.20 -0.55 8.53 8.23 3dufB1 ASN 310 HA 0.05 0.22 0.79 -0.75 4.76 5.07 3dufB1 ASN 310 HB2 0.19 -0.12 0.18 -0.04 2.88 3.08 3dufB1 ASN 310 HB3 0.07 0.18 -0.04 -0.04 2.79 2.96 3dufB1 ASN 310 HD21 -0.01 0.04 0.00 -0.04 7.03 7.02 3dufB1 ASN 310 HD22 0.03 0.17 -0.02 -0.04 7.74 7.89 3dufB1 PHE 311 H 0.38 0.23 0.14 -0.55 8.34 8.54 3dufB1 PHE 311 HA -0.06 0.08 0.28 -0.75 4.62 4.16 3dufB1 PHE 311 HB2 -0.08 0.12 0.11 -0.04 3.15 3.26 3dufB1 PHE 311 HB3 -0.10 -0.04 0.19 -0.04 3.06 3.08 3dufB1 PHE 311 HD2 -0.05 -0.03 -0.07 -0.04 7.28 7.08 3dufB1 PHE 311 HE2 -0.03 0.05 -0.04 -0.04 7.38 7.31 3dufB1 PHE 311 HZ -0.03 0.05 -0.04 -0.04 7.32 7.26 3dufB1 LYS 312 H -0.51 0.07 -0.41 -0.55 8.42 7.02 3dufB1 LYS 312 HA -0.61 0.16 0.53 -0.75 4.32 3.64 3dufB1 LYS 312 HB2 -0.31 0.01 0.01 -0.04 1.87 1.55 3dufB1 LYS 312 HB3 -0.31 0.08 0.03 -0.04 1.79 1.55 3dufB1 LYS 312 HG2 -1.28 0.04 -0.04 -0.04 1.46 0.14 3dufB1 LYS 312 HG3 -0.80 -0.06 0.00 -0.04 1.46 0.56 3dufB1 LYS 312 HD2 -0.21 0.04 -0.00 -0.04 1.69 1.47 3dufB1 LYS 312 HD3 -0.14 0.03 -0.01 -0.04 1.68 1.51 3dufB1 LYS 312 HE2 -0.06 -0.02 -0.01 -0.04 2.99 2.86 3dufB1 LYS 312 HE3 -0.13 0.00 -0.02 -0.04 2.99 2.80 3dufB1 ASP 313 H -0.16 0.32 -0.09 -0.55 8.40 7.93 3dufB1 ASP 313 HA -0.10 0.14 0.57 -0.75 4.63 4.49 3dufB1 ASP 313 HB2 -0.08 0.06 0.10 -0.04 2.71 2.75 3dufB1 ASP 313 HB3 -0.08 0.05 0.08 -0.04 2.70 2.72 3dufB1 VAL 314 H -0.09 0.22 -0.27 -0.55 8.24 7.55 3dufB1 VAL 314 HA -0.04 0.08 0.38 -0.75 4.13 3.80 3dufB1 VAL 314 HB -0.01 0.13 -0.01 -0.04 2.12 2.19 3dufB1 VAL 314 HG13 -0.01 0.00 -0.14 -0.04 0.97 0.79 3dufB1 VAL 314 HG23 -0.02 0.02 -0.17 -0.04 0.95 0.73 3dufB1 ILE 315 H -0.12 0.22 -0.34 -0.55 8.25 7.46 3dufB1 ILE 315 HA -0.03 0.09 0.39 -0.75 4.18 3.87 3dufB1 ILE 315 HB -0.14 0.10 0.15 -0.04 1.89 1.95 3dufB1 ILE 315 HG12 -0.15 0.47 0.21 -0.04 1.49 1.97 3dufB1 ILE 315 HG13 -0.13 -0.06 0.01 -0.04 1.21 0.99 3dufB1 ILE 315 HG23 -0.04 0.00 -0.12 -0.04 0.93 0.73 3dufB1 ILE 315 HD13 0.05 -0.04 0.06 -0.04 0.88 0.91 3dufB1 GLU 316 H -0.09 0.32 -0.24 -0.55 8.60 8.04 3dufB1 GLU 316 HA -0.04 0.08 0.39 -0.75 4.29 3.96 3dufB1 GLU 316 HB2 -0.07 0.04 0.13 -0.04 2.09 2.15 3dufB1 GLU 316 HB3 -0.06 0.04 0.18 -0.04 1.99 2.10 3dufB1 GLU 316 HG2 -0.03 -0.00 -0.32 -0.04 2.34 1.95 3dufB1 GLU 316 HG3 -0.03 -0.00 0.01 -0.04 2.34 2.27 3dufB1 THR 317 H -0.04 0.55 -0.10 -0.55 8.28 8.13 3dufB1 THR 317 HA -0.02 0.05 0.41 -0.75 4.39 4.07 3dufB1 THR 317 HB -0.03 0.01 0.01 -0.04 4.32 4.26 3dufB1 THR 317 HG23 -0.03 -0.00 -0.17 -0.04 1.22 0.98 3dufB1 ALA 318 H -0.03 0.38 -0.47 -0.55 8.40 7.74 3dufB1 ALA 318 HA -0.01 0.02 0.34 -0.75 4.34 3.93 3dufB1 ALA 318 HB3 -0.01 0.03 0.00 -0.04 1.41 1.39 3dufB1 LYS 319 H -0.01 0.36 -0.31 -0.55 8.42 7.90 3dufB1 LYS 319 HA 0.00 0.06 0.45 -0.75 4.32 4.08 3dufB1 LYS 319 HB2 -0.01 0.12 0.14 -0.04 1.87 2.08 3dufB1 LYS 319 HB3 -0.00 -0.03 -0.00 -0.04 1.79 1.71 3dufB1 LYS 319 HG2 -0.01 -0.02 -0.00 -0.04 1.46 1.39 3dufB1 LYS 319 HG3 -0.02 0.25 0.06 -0.04 1.46 1.72 3dufB1 LYS 319 HD2 -0.02 -0.05 -0.05 -0.04 1.69 1.53 3dufB1 LYS 319 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 3dufB1 LYS 319 HE2 -0.01 0.03 -0.03 -0.04 2.99 2.93 3dufB1 LYS 319 HE3 -0.02 -0.03 -0.08 -0.04 2.99 2.82 3dufB1 LYS 320 H 0.00 0.36 -0.19 -0.55 8.42 8.04 3dufB1 LYS 320 HA 0.04 0.03 0.35 -0.75 4.32 3.99 3dufB1 LYS 320 HB2 0.01 0.12 0.15 -0.04 1.87 2.11 3dufB1 LYS 320 HB3 0.05 -0.02 -0.04 -0.04 1.79 1.75 3dufB1 LYS 320 HG2 0.02 -0.02 0.01 -0.04 1.46 1.43 3dufB1 LYS 320 HG3 -0.00 0.13 0.02 -0.04 1.46 1.57 3dufB1 LYS 320 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.62 3dufB1 LYS 320 HD3 0.03 0.00 -0.01 -0.04 1.68 1.66 3dufB1 LYS 320 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 3dufB1 LYS 320 HE3 -0.01 -0.03 -0.05 -0.04 2.99 2.86 3dufB1 VAL 321 H 0.01 0.36 -0.26 -0.55 8.24 7.80 3dufB1 VAL 321 HA 0.01 0.06 0.44 -0.75 4.13 3.89 3dufB1 VAL 321 HB -0.01 0.05 0.06 -0.04 2.12 2.18 3dufB1 VAL 321 HG13 -0.04 -0.02 -0.08 -0.04 0.97 0.79 3dufB1 VAL 321 HG23 -0.06 0.04 0.07 -0.04 0.95 0.96 3dufB1 MET 322 H 0.03 0.29 -0.30 -0.55 8.47 7.94 3dufB1 MET 322 HA 0.04 0.11 0.50 -0.75 4.52 4.41 3dufB1 MET 322 HB2 0.02 0.02 0.14 -0.04 2.15 2.29 3dufB1 MET 322 HB3 0.02 -0.03 -0.01 -0.04 2.03 1.97 3dufB1 MET 322 HG2 0.01 0.13 -0.01 -0.04 2.63 2.72 3dufB1 MET 322 HG3 0.01 -0.10 -0.08 -0.04 2.56 2.34 3dufB1 MET 322 HE3 0.01 -0.03 -0.04 -0.04 2.10 2.00 3dufB1 ASN 323 H 0.05 0.52 -0.17 -0.55 8.53 8.39 3dufB1 ASN 323 HA 0.03 0.11 0.62 -0.75 4.76 4.76 3dufB1 ASN 323 HB2 0.03 0.08 0.08 -0.04 2.88 3.03 3dufB1 ASN 323 HB3 0.01 -0.10 0.15 -0.04 2.79 2.81 3dufB1 ASN 323 HD21 0.00 -0.07 -0.02 -0.04 7.03 6.90 3dufB1 ASN 323 HD22 0.01 -0.01 -0.08 -0.04 7.74 7.62 3dufB1 PHE 324 H 0.19 0.20 -0.85 -0.55 8.34 7.33 3dufB1 PHE 324 HA -0.01 0.02 0.29 -0.75 4.62 4.17 3dufB1 PHE 324 HB2 -0.01 0.07 0.14 -0.04 3.15 3.31 3dufB1 PHE 324 HB3 -0.01 0.12 0.09 -0.04 3.06 3.22 3dufB1 PHE 324 HD2 -0.01 0.10 0.09 -0.04 7.28 7.42 3dufB1 PHE 324 HE2 -0.01 -0.03 0.04 -0.04 7.38 7.35 3dufB1 PHE 324 HZ -0.00 -0.06 0.04 -0.04 7.32 7.25