============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 18 0.840 0.873 14.798 37.872 -99.200 -91.000 HIS 27 0.900 3.500 19.370 10.220 -99.200 -91.000 TYR 48 0.840 5.227 6.097 44.993 -99.200 -91.000 TRP 49 1.040 6.380 1.902 37.945 -99.200 -91.000 TRP6 49 1.020 5.360 1.633 35.812 -99.200 -91.000 TYR 74 0.840 14.780 10.167 31.494 -99.200 -91.000 HIS 108 0.900 14.808 -5.735 43.872 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dutA1 MET 1 HA -0.03 -0.08 0.17 -0.75 4.52 3.83 1dutA1 MET 1 HB2 -0.04 0.29 0.04 -0.04 2.15 2.40 1dutA1 MET 1 HB3 -0.05 -0.06 0.05 -0.04 2.03 1.93 1dutA1 MET 1 HG2 -0.10 -0.05 -0.04 -0.04 2.63 2.40 1dutA1 MET 1 HG3 -0.12 -0.04 -0.23 -0.04 2.56 2.13 1dutA1 MET 1 HE3 -0.37 -0.01 -0.14 -0.04 2.10 1.54 1dutA1 ILE 2 H -0.02 0.11 0.11 -0.55 8.25 7.90 1dutA1 ILE 2 HA -0.03 0.08 0.62 -0.75 4.18 4.10 1dutA1 ILE 2 HB -0.02 -0.03 0.13 -0.04 1.89 1.92 1dutA1 ILE 2 HG12 -0.01 -0.01 0.05 -0.04 1.49 1.47 1dutA1 ILE 2 HG13 -0.01 -0.02 0.02 -0.04 1.21 1.15 1dutA1 ILE 2 HG23 -0.02 -0.00 -0.14 -0.04 0.93 0.72 1dutA1 ILE 2 HD13 -0.02 0.02 -0.03 -0.04 0.88 0.81 1dutA1 ILE 3 H -0.04 0.24 0.25 -0.55 8.25 8.16 1dutA1 ILE 3 HA -0.04 0.19 0.96 -0.75 4.18 4.53 1dutA1 ILE 3 HB -0.06 0.02 0.04 -0.04 1.89 1.85 1dutA1 ILE 3 HG12 -0.06 0.06 -0.02 -0.04 1.49 1.43 1dutA1 ILE 3 HG13 -0.04 -0.06 -0.16 -0.04 1.21 0.90 1dutA1 ILE 3 HG23 -0.11 0.01 -0.27 -0.04 0.93 0.52 1dutA1 ILE 3 HD13 -0.05 0.01 -0.13 -0.04 0.88 0.67 1dutA1 GLU 4 H -0.03 0.64 0.32 -0.55 8.60 8.99 1dutA1 GLU 4 HA -0.02 0.11 0.84 -0.75 4.29 4.47 1dutA1 GLU 4 HB2 -0.03 0.00 -0.10 -0.04 2.09 1.92 1dutA1 GLU 4 HB3 -0.02 -0.03 0.09 -0.04 1.99 1.99 1dutA1 GLU 4 HG2 -0.02 -0.03 0.07 -0.04 2.34 2.32 1dutA1 GLU 4 HG3 -0.02 0.05 0.03 -0.04 2.34 2.36 1dutA1 GLY 5 H -0.02 0.12 0.11 -0.55 8.43 8.10 1dutA1 GLY 5 HA2 -0.01 0.01 0.35 -0.51 4.01 3.85 1dutA1 GLY 5 HA3 -0.01 0.26 0.86 -0.51 4.01 4.60 1dutA1 ASP 6 H -0.01 0.16 0.13 -0.55 8.40 8.14 1dutA1 ASP 6 HA -0.01 0.29 0.94 -0.75 4.63 5.09 1dutA1 ASP 6 HB2 -0.00 0.04 0.17 -0.04 2.71 2.87 1dutA1 ASP 6 HB3 -0.00 -0.02 -0.01 -0.04 2.70 2.62 1dutA1 GLY 7 H -0.00 0.07 -0.14 -0.55 8.43 7.81 1dutA1 GLY 7 HA2 0.00 0.13 0.53 -0.51 4.01 4.16 1dutA1 GLY 7 HA3 0.00 0.28 0.42 -0.51 4.01 4.20 1dutA1 ILE 8 H -0.01 0.24 -0.52 -0.55 8.25 7.42 1dutA1 ILE 8 HA 0.02 0.30 0.85 -0.75 4.18 4.59 1dutA1 ILE 8 HB -0.03 -0.04 -0.19 -0.04 1.89 1.59 1dutA1 ILE 8 HG12 -0.05 0.07 -0.32 -0.04 1.49 1.14 1dutA1 ILE 8 HG13 0.02 0.05 -0.11 -0.04 1.21 1.12 1dutA1 ILE 8 HG23 -0.06 -0.02 -0.17 -0.04 0.93 0.64 1dutA1 ILE 8 HD13 -0.28 -0.02 -0.16 -0.04 0.88 0.39 1dutA1 LEU 9 H 0.06 0.42 0.15 -0.55 8.37 8.45 1dutA1 LEU 9 HA 0.04 0.17 0.90 -0.75 4.35 4.70 1dutA1 LEU 9 HB2 0.05 -0.09 0.04 -0.04 1.64 1.60 1dutA1 LEU 9 HB3 0.03 0.03 0.06 -0.04 1.64 1.72 1dutA1 LEU 9 HG 0.02 0.02 -0.20 -0.04 1.64 1.44 1dutA1 LEU 9 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.84 1dutA1 LEU 9 HD23 0.01 0.03 -0.11 -0.04 0.89 0.79 1dutA1 ASP 10 H 0.05 0.10 0.15 -0.55 8.40 8.15 1dutA1 ASP 10 HA 0.18 0.07 0.39 -0.75 4.63 4.52 1dutA1 ASP 10 HB2 0.03 -0.06 0.09 -0.04 2.71 2.74 1dutA1 ASP 10 HB3 0.05 0.08 -0.01 -0.04 2.70 2.77 1dutA1 LYS 11 H 0.07 0.16 0.17 -0.55 8.42 8.27 1dutA1 LYS 11 HA -0.05 0.13 0.88 -0.75 4.32 4.53 1dutA1 LYS 11 HB2 -0.23 -0.03 0.07 -0.04 1.87 1.64 1dutA1 LYS 11 HB3 -0.33 0.00 -0.09 -0.04 1.79 1.32 1dutA1 LYS 11 HG2 -0.61 -0.08 -0.06 -0.04 1.46 0.68 1dutA1 LYS 11 HG3 -0.28 0.12 -0.39 -0.04 1.46 0.87 1dutA1 LYS 11 HD2 -0.46 -0.03 -0.49 -0.04 1.69 0.67 1dutA1 LYS 11 HD3 -1.53 -0.12 -0.42 -0.04 1.68 -0.43 1dutA1 LYS 11 HE2 -0.41 0.05 -0.17 -0.04 2.99 2.43 1dutA1 LYS 11 HE3 -0.46 -0.10 -0.11 -0.04 2.99 2.28 1dutA1 ARG 12 H -0.07 0.09 0.16 -0.55 8.46 8.08 1dutA1 ARG 12 HA -0.04 0.12 0.63 -0.75 4.34 4.30 1dutA1 ARG 12 HB2 -0.05 -0.05 0.13 -0.04 1.90 1.88 1dutA1 ARG 12 HB3 -0.04 -0.05 0.09 -0.04 1.80 1.77 1dutA1 ARG 12 HG2 -0.02 0.04 0.06 -0.04 1.67 1.70 1dutA1 ARG 12 HG3 -0.03 0.03 0.04 -0.04 1.67 1.67 1dutA1 ARG 12 HD2 -0.03 -0.03 0.04 -0.04 3.22 3.16 1dutA1 ARG 12 HD3 -0.02 0.02 0.02 -0.04 3.22 3.20 1dutA1 SER 13 H -0.04 0.14 0.15 -0.55 8.46 8.17 1dutA1 SER 13 HA -0.06 0.14 0.30 -0.75 4.49 4.11 1dutA1 SER 13 HB2 -0.03 -0.06 0.04 -0.04 3.95 3.85 1dutA1 SER 13 HB3 -0.03 0.06 0.03 -0.04 3.93 3.94 1dutA1 GLU 14 H -0.05 -0.07 -0.36 -0.55 8.60 7.57 1dutA1 GLU 14 HA -0.04 0.13 0.51 -0.75 4.29 4.13 1dutA1 GLU 14 HB2 -0.04 0.01 -0.10 -0.04 2.09 1.91 1dutA1 GLU 14 HB3 -0.03 0.02 0.06 -0.04 1.99 1.99 1dutA1 GLU 14 HG2 -0.03 0.02 0.01 -0.04 2.34 2.30 1dutA1 GLU 14 HG3 -0.04 -0.15 -0.02 -0.04 2.34 2.09 1dutA1 ASP 15 H -0.09 0.32 -0.23 -0.55 8.40 7.86 1dutA1 ASP 15 HA -0.07 0.01 0.59 -0.75 4.63 4.40 1dutA1 ASP 15 HB2 -0.14 0.14 0.11 -0.04 2.71 2.78 1dutA1 ASP 15 HB3 -0.12 -0.02 0.10 -0.04 2.70 2.62 1dutA1 ALA 16 H -0.08 0.03 0.18 -0.55 8.40 7.98 1dutA1 ALA 16 HA -0.10 0.21 0.57 -0.75 4.34 4.27 1dutA1 ALA 16 HB3 -0.07 -0.01 0.08 -0.04 1.41 1.37 1dutA1 GLY 17 H -0.12 -0.01 0.00 -0.55 8.43 7.75 1dutA1 GLY 17 HA2 -0.18 0.32 0.99 -0.51 4.01 4.63 1dutA1 GLY 17 HA3 -0.07 -0.04 0.12 -0.51 4.01 3.50 1dutA1 TYR 18 H 0.14 0.53 0.30 -0.55 8.29 8.70 1dutA1 TYR 18 HA -0.02 0.13 0.67 -0.75 4.56 4.59 1dutA1 TYR 18 HB2 -0.03 -0.10 0.12 -0.04 3.06 3.01 1dutA1 TYR 18 HB3 -0.02 0.14 0.00 -0.04 2.98 3.06 1dutA1 TYR 18 HD2 -0.04 0.25 0.08 -0.04 7.15 7.40 1dutA1 TYR 18 HE2 -0.05 -0.04 -0.01 -0.04 6.85 6.70 1dutA1 ASP 19 H 0.07 0.17 0.16 -0.55 8.40 8.25 1dutA1 ASP 19 HA 0.03 0.16 0.61 -0.75 4.63 4.68 1dutA1 ASP 19 HB2 0.03 -0.03 0.12 -0.04 2.71 2.79 1dutA1 ASP 19 HB3 0.02 0.04 -0.05 -0.04 2.70 2.66 1dutA1 LEU 20 H 0.02 0.59 0.41 -0.55 8.37 8.85 1dutA1 LEU 20 HA 0.02 0.33 0.88 -0.75 4.35 4.82 1dutA1 LEU 20 HB2 0.02 -0.01 -0.09 -0.04 1.64 1.52 1dutA1 LEU 20 HB3 0.02 -0.03 -0.10 -0.04 1.64 1.48 1dutA1 LEU 20 HG 0.02 -0.00 -0.13 -0.04 1.64 1.49 1dutA1 LEU 20 HD13 0.02 0.04 -0.15 -0.04 0.93 0.80 1dutA1 LEU 20 HD23 0.03 -0.02 -0.30 -0.04 0.89 0.55 1dutA1 LEU 21 H 0.01 0.59 0.30 -0.55 8.37 8.73 1dutA1 LEU 21 HA 0.00 0.25 0.88 -0.75 4.35 4.74 1dutA1 LEU 21 HB2 0.01 -0.01 0.07 -0.04 1.64 1.67 1dutA1 LEU 21 HB3 0.00 0.01 -0.17 -0.04 1.64 1.44 1dutA1 LEU 21 HG 0.00 0.21 -0.22 -0.04 1.64 1.59 1dutA1 LEU 21 HD13 0.01 -0.02 -0.40 -0.04 0.93 0.48 1dutA1 LEU 21 HD23 0.01 -0.02 -0.12 -0.04 0.89 0.71 1dutA1 ALA 22 H -0.00 0.51 0.20 -0.55 8.40 8.56 1dutA1 ALA 22 HA -0.00 0.15 0.50 -0.75 4.34 4.23 1dutA1 ALA 22 HB3 -0.01 0.02 0.08 -0.04 1.41 1.46 1dutA1 ALA 23 H 0.00 0.69 0.33 -0.55 8.40 8.88 1dutA1 ALA 23 HA -0.00 0.10 0.54 -0.75 4.34 4.23 1dutA1 ALA 23 HB3 0.00 -0.03 -0.17 -0.04 1.41 1.17 1dutA1 LYS 24 H -0.01 0.24 -0.16 -0.55 8.42 7.94 1dutA1 LYS 24 HA -0.01 0.04 0.35 -0.75 4.32 3.95 1dutA1 LYS 24 HB2 0.00 0.01 0.07 -0.04 1.87 1.91 1dutA1 LYS 24 HB3 0.00 0.15 0.07 -0.04 1.79 1.97 1dutA1 LYS 24 HG2 0.00 -0.11 -0.26 -0.04 1.46 1.05 1dutA1 LYS 24 HG3 -0.00 0.06 -0.22 -0.04 1.46 1.25 1dutA1 LYS 24 HD2 0.01 0.01 -0.05 -0.04 1.69 1.62 1dutA1 LYS 24 HD3 0.01 -0.03 -0.05 -0.04 1.68 1.56 1dutA1 LYS 24 HE2 0.01 0.14 -0.05 -0.04 2.99 3.06 1dutA1 LYS 24 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.92 1dutA1 GLU 25 H -0.02 0.10 0.11 -0.55 8.60 8.25 1dutA1 GLU 25 HA -0.09 0.29 0.37 -0.75 4.29 4.10 1dutA1 GLU 25 HB2 -0.04 -0.13 0.16 -0.04 2.09 2.04 1dutA1 GLU 25 HB3 -0.02 -0.01 0.13 -0.04 1.99 2.05 1dutA1 GLU 25 HG2 -0.42 0.01 -0.18 -0.04 2.34 1.71 1dutA1 GLU 25 HG3 -0.17 0.12 0.03 -0.04 2.34 2.28 1dutA1 ILE 26 H -0.18 0.60 0.35 -0.55 8.25 8.47 1dutA1 ILE 26 HA -0.06 0.16 0.90 -0.75 4.18 4.42 1dutA1 ILE 26 HB -0.06 -0.08 0.05 -0.04 1.89 1.76 1dutA1 ILE 26 HG12 -0.04 0.19 -0.36 -0.04 1.49 1.24 1dutA1 ILE 26 HG13 -0.02 -0.06 -0.06 -0.04 1.21 1.02 1dutA1 ILE 26 HG23 -0.01 0.01 -0.20 -0.04 0.93 0.69 1dutA1 ILE 26 HD13 -0.00 0.01 -0.09 -0.04 0.88 0.76 1dutA1 HIS 27 H 0.07 0.23 0.15 -0.55 8.41 8.32 1dutA1 HIS 27 HA 0.00 0.26 1.04 -0.75 4.63 5.19 1dutA1 HIS 27 HB2 0.00 -0.01 0.12 -0.04 3.26 3.33 1dutA1 HIS 27 HB3 0.00 0.02 0.02 -0.04 3.20 3.20 1dutA1 HIS 27 HD2 0.00 0.03 -0.10 -0.04 6.97 6.86 1dutA1 HIS 27 HE1 0.00 -0.00 -0.09 -0.04 7.75 7.62 1dutA1 LEU 28 H 0.06 0.75 0.30 -0.55 8.37 8.93 1dutA1 LEU 28 HA 0.04 0.12 0.88 -0.75 4.35 4.64 1dutA1 LEU 28 HB2 0.02 -0.03 0.07 -0.04 1.64 1.65 1dutA1 LEU 28 HB3 0.02 0.10 -0.02 -0.04 1.64 1.69 1dutA1 LEU 28 HG 0.01 -0.07 -0.55 -0.04 1.64 0.99 1dutA1 LEU 28 HD13 0.00 -0.01 -0.21 -0.04 0.93 0.67 1dutA1 LEU 28 HD23 0.02 0.05 -0.13 -0.04 0.89 0.78 1dutA1 LEU 29 H 0.03 0.13 0.08 -0.55 8.37 8.06 1dutA1 LEU 29 HA 0.02 0.06 0.61 -0.75 4.35 4.28 1dutA1 LEU 29 HB2 0.02 -0.02 0.01 -0.04 1.64 1.60 1dutA1 LEU 29 HB3 0.01 0.13 0.03 -0.04 1.64 1.77 1dutA1 LEU 29 HG 0.02 -0.07 -0.06 -0.04 1.64 1.49 1dutA1 LEU 29 HD13 0.01 0.01 -0.01 -0.04 0.93 0.89 1dutA1 LEU 29 HD23 0.01 -0.00 0.00 -0.04 0.89 0.86 1dutA1 PRO 30 HA 0.01 0.14 0.34 -0.51 4.44 4.42 1dutA1 PRO 30 HB2 0.01 -0.04 0.08 -0.04 2.28 2.28 1dutA1 PRO 30 HB3 0.01 0.19 0.07 -0.04 2.02 2.25 1dutA1 PRO 30 HG2 0.01 0.08 -0.14 -0.04 2.03 1.93 1dutA1 PRO 30 HG3 0.01 0.01 -0.54 -0.04 2.03 1.47 1dutA1 PRO 30 HD2 0.01 0.07 0.12 -0.04 3.68 3.84 1dutA1 PRO 30 HD3 0.01 0.04 0.02 -0.04 3.65 3.69 1dutA1 GLY 31 H 0.01 0.73 0.38 -0.55 8.43 9.00 1dutA1 GLY 31 HA2 0.01 -0.00 0.37 -0.51 4.01 3.88 1dutA1 GLY 31 HA3 0.01 0.04 0.41 -0.51 4.01 3.96 1dutA1 GLU 32 H 0.01 0.54 -0.18 -0.55 8.60 8.43 1dutA1 GLU 32 HA 0.01 0.08 0.61 -0.75 4.29 4.24 1dutA1 GLU 32 HB2 0.02 0.25 0.15 -0.04 2.09 2.46 1dutA1 GLU 32 HB3 0.02 -0.01 -0.12 -0.04 1.99 1.84 1dutA1 GLU 32 HG2 0.01 0.03 0.02 -0.04 2.34 2.36 1dutA1 GLU 32 HG3 0.01 0.04 -0.06 -0.04 2.34 2.29 1dutA1 VAL 33 H 0.01 0.19 0.24 -0.55 8.24 8.13 1dutA1 VAL 33 HA 0.01 0.25 0.96 -0.75 4.13 4.60 1dutA1 VAL 33 HB 0.01 -0.05 -0.02 -0.04 2.12 2.01 1dutA1 VAL 33 HG13 0.01 -0.01 -0.17 -0.04 0.97 0.75 1dutA1 VAL 33 HG23 0.01 0.00 -0.02 -0.04 0.95 0.89 1dutA1 LYS 34 H 0.01 0.65 0.37 -0.55 8.42 8.90 1dutA1 LYS 34 HA 0.01 0.11 0.85 -0.75 4.32 4.54 1dutA1 LYS 34 HB2 0.01 0.01 -0.11 -0.04 1.87 1.74 1dutA1 LYS 34 HB3 0.01 0.01 -0.16 -0.04 1.79 1.61 1dutA1 LYS 34 HG2 0.02 -0.02 0.02 -0.04 1.46 1.44 1dutA1 LYS 34 HG3 0.02 0.15 -0.01 -0.04 1.46 1.58 1dutA1 LYS 34 HD2 0.02 -0.05 -0.11 -0.04 1.69 1.51 1dutA1 LYS 34 HD3 0.02 0.01 -0.07 -0.04 1.68 1.61 1dutA1 LYS 34 HE2 0.03 -0.03 0.03 -0.04 2.99 2.98 1dutA1 LYS 34 HE3 0.03 -0.02 0.02 -0.04 2.99 2.97 1dutA1 VAL 35 H 0.01 0.19 0.10 -0.55 8.24 7.99 1dutA1 VAL 35 HA 0.01 0.18 0.78 -0.75 4.13 4.35 1dutA1 VAL 35 HB 0.01 -0.01 0.14 -0.04 2.12 2.23 1dutA1 VAL 35 HG13 0.02 -0.01 -0.29 -0.04 0.97 0.65 1dutA1 VAL 35 HG23 0.01 -0.00 -0.10 -0.04 0.95 0.81 1dutA1 ILE 36 H 0.01 0.72 0.24 -0.55 8.25 8.67 1dutA1 ILE 36 HA 0.01 0.16 0.69 -0.75 4.18 4.29 1dutA1 ILE 36 HB 0.00 -0.03 0.14 -0.04 1.89 1.96 1dutA1 ILE 36 HG12 -0.00 0.00 -0.15 -0.04 1.49 1.30 1dutA1 ILE 36 HG13 0.00 0.10 -0.04 -0.04 1.21 1.24 1dutA1 ILE 36 HG23 -0.00 0.03 -0.07 -0.04 0.93 0.84 1dutA1 ILE 36 HD13 -0.01 -0.01 -0.08 -0.04 0.88 0.75 1dutA1 PRO 37 HA 0.02 0.09 0.59 -0.51 4.44 4.63 1dutA1 PRO 37 HB2 0.01 -0.01 0.02 -0.04 2.28 2.26 1dutA1 PRO 37 HB3 0.02 0.06 0.08 -0.04 2.02 2.14 1dutA1 PRO 37 HG2 0.01 -0.12 0.09 -0.04 2.03 1.97 1dutA1 PRO 37 HG3 0.01 0.08 0.04 -0.04 2.03 2.12 1dutA1 PRO 37 HD2 0.00 0.07 0.25 -0.04 3.68 3.97 1dutA1 PRO 37 HD3 0.01 0.30 0.27 -0.04 3.65 4.19 1dutA1 THR 38 H 0.02 0.26 0.33 -0.55 8.28 8.34 1dutA1 THR 38 HA 0.01 0.35 1.10 -0.75 4.39 5.09 1dutA1 THR 38 HB 0.01 0.05 0.19 -0.04 4.32 4.53 1dutA1 THR 38 HG23 0.02 0.01 -0.18 -0.04 1.22 1.03 1dutA1 GLY 39 H 0.02 0.01 0.14 -0.55 8.43 8.05 1dutA1 GLY 39 HA2 0.01 0.02 0.33 -0.51 4.01 3.86 1dutA1 GLY 39 HA3 0.00 0.11 0.61 -0.51 4.01 4.23 1dutA1 VAL 40 H 0.01 0.04 -0.29 -0.55 8.24 7.46 1dutA1 VAL 40 HA -0.01 0.42 1.02 -0.75 4.13 4.80 1dutA1 VAL 40 HB -0.02 0.16 0.00 -0.04 2.12 2.22 1dutA1 VAL 40 HG13 -0.01 -0.05 -0.28 -0.04 0.97 0.59 1dutA1 VAL 40 HG23 0.00 -0.01 -0.24 -0.04 0.95 0.66 1dutA1 LYS 41 H -0.02 0.55 0.43 -0.55 8.42 8.82 1dutA1 LYS 41 HA -0.02 0.24 0.66 -0.75 4.32 4.45 1dutA1 LYS 41 HB2 -0.04 -0.07 -0.01 -0.04 1.87 1.71 1dutA1 LYS 41 HB3 -0.07 0.21 0.00 -0.04 1.79 1.88 1dutA1 LYS 41 HG2 -0.03 -0.05 -0.35 -0.04 1.46 0.99 1dutA1 LYS 41 HG3 -0.03 -0.01 -0.13 -0.04 1.46 1.26 1dutA1 LYS 41 HD2 -0.05 -0.02 -0.04 -0.04 1.69 1.54 1dutA1 LYS 41 HD3 -0.07 0.17 -0.03 -0.04 1.68 1.70 1dutA1 LYS 41 HE2 -0.03 -0.02 -0.03 -0.04 2.99 2.87 1dutA1 LYS 41 HE3 -0.03 -0.09 -0.06 -0.04 2.99 2.76 1dutA1 LEU 42 H -0.02 0.35 0.13 -0.55 8.37 8.27 1dutA1 LEU 42 HA -0.03 0.16 0.57 -0.75 4.35 4.29 1dutA1 LEU 42 HB2 -0.04 0.07 -0.06 -0.04 1.64 1.56 1dutA1 LEU 42 HB3 -0.05 0.03 -0.02 -0.04 1.64 1.55 1dutA1 LEU 42 HG 0.02 -0.09 -0.31 -0.04 1.64 1.22 1dutA1 LEU 42 HD13 0.03 0.01 -0.24 -0.04 0.93 0.69 1dutA1 LEU 42 HD23 -0.07 -0.01 -0.21 -0.04 0.89 0.56 1dutA1 MET 43 H -0.03 0.66 0.15 -0.55 8.47 8.71 1dutA1 MET 43 HA 0.01 0.21 0.88 -0.75 4.52 4.86 1dutA1 MET 43 HB2 -0.01 -0.13 0.21 -0.04 2.15 2.19 1dutA1 MET 43 HB3 0.00 0.03 0.06 -0.04 2.03 2.08 1dutA1 MET 43 HG2 -0.02 0.11 -0.21 -0.04 2.63 2.47 1dutA1 MET 43 HG3 -0.02 -0.01 -0.13 -0.04 2.56 2.36 1dutA1 MET 43 HE3 -0.01 -0.02 -0.02 -0.04 2.10 2.01 1dutA1 LEU 44 H 0.04 0.24 -0.02 -0.55 8.37 8.09 1dutA1 LEU 44 HA 0.01 0.07 0.38 -0.75 4.35 4.06 1dutA1 LEU 44 HB2 0.09 0.03 0.06 -0.04 1.64 1.78 1dutA1 LEU 44 HB3 0.10 0.08 -0.10 -0.04 1.64 1.68 1dutA1 LEU 44 HG 0.06 -0.01 -0.17 -0.04 1.64 1.47 1dutA1 LEU 44 HD13 0.14 -0.00 -0.30 -0.04 0.93 0.72 1dutA1 LEU 44 HD23 0.01 -0.00 -0.20 -0.04 0.89 0.66 1dutA1 PRO 45 HA 0.06 0.03 0.58 -0.51 4.44 4.60 1dutA1 PRO 45 HB2 0.10 0.08 -0.04 -0.04 2.28 2.38 1dutA1 PRO 45 HB3 -0.01 0.04 0.10 -0.04 2.02 2.11 1dutA1 PRO 45 HG2 -0.15 -0.03 0.00 -0.04 2.03 1.81 1dutA1 PRO 45 HG3 -0.20 0.07 0.03 -0.04 2.03 1.89 1dutA1 PRO 45 HD2 -0.02 0.03 0.15 -0.04 3.68 3.80 1dutA1 PRO 45 HD3 -0.04 0.22 0.12 -0.04 3.65 3.91 1dutA1 LYS 46 H 0.09 0.09 0.15 -0.55 8.42 8.20 1dutA1 LYS 46 HA 0.09 0.01 0.48 -0.75 4.32 4.15 1dutA1 LYS 46 HB2 0.07 -0.01 0.18 -0.04 1.87 2.07 1dutA1 LYS 46 HB3 0.05 0.01 -0.02 -0.04 1.79 1.79 1dutA1 LYS 46 HG2 0.04 -0.03 0.06 -0.04 1.46 1.49 1dutA1 LYS 46 HG3 0.04 0.05 0.06 -0.04 1.46 1.56 1dutA1 LYS 46 HD2 0.02 -0.00 0.01 -0.04 1.69 1.68 1dutA1 LYS 46 HD3 0.03 0.00 0.03 -0.04 1.68 1.70 1dutA1 LYS 46 HE2 0.02 0.01 -0.04 -0.04 2.99 2.95 1dutA1 LYS 46 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.94 1dutA1 GLY 47 H 0.06 0.10 0.21 -0.55 8.43 8.25 1dutA1 GLY 47 HA2 -0.07 -0.04 0.35 -0.51 4.01 3.74 1dutA1 GLY 47 HA3 -0.18 0.18 0.76 -0.51 4.01 4.26 1dutA1 TYR 48 H 0.19 0.32 0.07 -0.55 8.29 8.31 1dutA1 TYR 48 HA 0.15 0.13 1.00 -0.75 4.56 5.09 1dutA1 TYR 48 HB2 0.03 0.10 -0.09 -0.04 3.06 3.06 1dutA1 TYR 48 HB3 -0.02 0.06 0.02 -0.04 2.98 2.99 1dutA1 TYR 48 HD2 -0.00 0.04 -0.59 -0.04 7.15 6.55 1dutA1 TYR 48 HE2 0.01 0.01 -0.10 -0.04 6.85 6.73 1dutA1 TRP 49 H 0.05 0.69 0.39 -0.55 7.97 8.56 1dutA1 TRP 49 HA 0.08 0.06 0.71 -0.75 4.62 4.71 1dutA1 TRP 49 HB2 0.04 0.13 0.21 -0.04 3.23 3.57 1dutA1 TRP 49 HB3 0.04 -0.11 -0.02 -0.04 3.23 3.11 1dutA1 TRP 49 HD1 0.03 -0.07 -0.41 -0.04 7.22 6.73 1dutA1 TRP 49 HE1 0.03 0.22 -0.15 -0.04 10.20 10.26 1dutA1 TRP 49 HE3 0.02 0.10 -0.13 -0.04 7.59 7.54 1dutA1 TRP 49 HZ2 0.02 0.01 -0.06 -0.04 7.44 7.37 1dutA1 TRP 49 HZ3 0.01 0.05 -0.04 -0.04 7.13 7.12 1dutA1 TRP 49 HH2 0.01 -0.01 -0.06 -0.04 7.19 7.10 1dutA1 GLY 50 H 0.28 0.63 0.33 -0.55 8.43 9.12 1dutA1 GLY 50 HA2 -0.22 0.32 1.11 -0.51 4.01 4.71 1dutA1 GLY 50 HA3 0.01 -0.03 0.28 -0.51 4.01 3.76 1dutA1 LEU 51 H -0.27 0.76 0.37 -0.55 8.37 8.68 1dutA1 LEU 51 HA 0.16 0.32 1.05 -0.75 4.35 5.14 1dutA1 LEU 51 HB2 -0.44 -0.02 0.02 -0.04 1.64 1.15 1dutA1 LEU 51 HB3 -0.26 -0.01 0.18 -0.04 1.64 1.50 1dutA1 LEU 51 HG 0.03 0.02 -0.41 -0.04 1.64 1.24 1dutA1 LEU 51 HD13 0.25 0.03 0.01 -0.04 0.93 1.19 1dutA1 LEU 51 HD23 0.01 -0.02 -0.07 -0.04 0.89 0.76 1dutA1 ILE 52 H 0.08 0.56 0.31 -0.55 8.25 8.66 1dutA1 ILE 52 HA 0.02 0.30 0.93 -0.75 4.18 4.68 1dutA1 ILE 52 HB 0.03 -0.05 0.13 -0.04 1.89 1.96 1dutA1 ILE 52 HG12 0.03 -0.04 -0.31 -0.04 1.49 1.13 1dutA1 ILE 52 HG13 0.03 -0.05 -0.14 -0.04 1.21 1.01 1dutA1 ILE 52 HG23 0.02 -0.02 -0.18 -0.04 0.93 0.71 1dutA1 ILE 52 HD13 0.02 0.00 -0.18 -0.04 0.88 0.68 1dutA1 ILE 53 H 0.01 0.60 0.37 -0.55 8.25 8.69 1dutA1 ILE 53 HA 0.02 0.16 0.88 -0.75 4.18 4.48 1dutA1 ILE 53 HB 0.02 0.05 -0.28 -0.04 1.89 1.64 1dutA1 ILE 53 HG12 0.01 0.10 -0.07 -0.04 1.49 1.49 1dutA1 ILE 53 HG13 0.02 -0.05 0.12 -0.04 1.21 1.26 1dutA1 ILE 53 HG23 -0.01 0.02 -0.13 -0.04 0.93 0.77 1dutA1 ILE 53 HD13 0.01 -0.00 -0.04 -0.04 0.88 0.81 1dutA1 GLY 54 H 0.01 0.14 0.17 -0.55 8.43 8.21 1dutA1 GLY 54 HA2 0.01 0.09 0.49 -0.51 4.01 4.09 1dutA1 GLY 54 HA3 0.01 0.07 0.37 -0.51 4.01 3.95 1dutA1 LYS 55 H 0.00 0.26 0.12 -0.55 8.42 8.25 1dutA1 LYS 55 HA -0.00 0.14 0.67 -0.75 4.32 4.37 1dutA1 LYS 55 HB2 0.00 0.08 -0.01 -0.04 1.87 1.90 1dutA1 LYS 55 HB3 -0.00 -0.14 -0.02 -0.04 1.79 1.59 1dutA1 LYS 55 HG2 -0.00 0.04 -0.09 -0.04 1.46 1.36 1dutA1 LYS 55 HG3 0.00 -0.02 -0.27 -0.04 1.46 1.13 1dutA1 LYS 55 HD2 0.00 0.05 -0.14 -0.04 1.69 1.56 1dutA1 LYS 55 HD3 0.00 0.10 -0.17 -0.04 1.68 1.57 1dutA1 LYS 55 HE2 -0.00 0.04 -0.02 -0.04 2.99 2.96 1dutA1 LYS 55 HE3 -0.00 -0.13 -0.00 -0.04 2.99 2.81 1dutA1 SER 56 H -0.00 0.20 0.15 -0.55 8.46 8.26 1dutA1 SER 56 HA -0.00 0.11 0.37 -0.75 4.49 4.22 1dutA1 SER 56 HB2 -0.00 0.06 0.03 -0.04 3.95 4.00 1dutA1 SER 56 HB3 -0.00 0.06 0.12 -0.04 3.93 4.07 1dutA1 SER 57 H -0.00 0.06 -0.14 -0.55 8.46 7.83 1dutA1 SER 57 HA -0.00 0.11 0.46 -0.75 4.49 4.30 1dutA1 SER 57 HB2 -0.00 0.07 -0.01 -0.04 3.95 3.97 1dutA1 SER 57 HB3 -0.00 0.00 0.08 -0.04 3.93 3.97 1dutA1 ILE 58 H -0.00 0.08 -0.27 -0.55 8.25 7.51 1dutA1 ILE 58 HA -0.00 0.19 0.80 -0.75 4.18 4.41 1dutA1 ILE 58 HB -0.00 -0.01 0.07 -0.04 1.89 1.91 1dutA1 ILE 58 HG12 0.00 -0.03 0.08 -0.04 1.49 1.50 1dutA1 ILE 58 HG13 0.00 0.12 -0.03 -0.04 1.21 1.26 1dutA1 ILE 58 HG23 -0.00 -0.01 0.02 -0.04 0.93 0.90 1dutA1 ILE 58 HD13 0.00 -0.02 -0.09 -0.04 0.88 0.72 1dutA1 GLY 59 H 0.00 0.60 0.00 -0.55 8.43 8.49 1dutA1 GLY 59 HA2 0.00 0.24 0.48 -0.51 4.01 4.22 1dutA1 GLY 59 HA3 0.00 0.03 0.34 -0.51 4.01 3.87 1dutA1 SER 60 H 0.00 0.41 -0.39 -0.55 8.46 7.94 1dutA1 SER 60 HA 0.00 0.05 0.31 -0.75 4.49 4.10 1dutA1 SER 60 HB2 0.00 -0.05 0.10 -0.04 3.95 3.97 1dutA1 SER 60 HB3 0.00 0.01 0.10 -0.04 3.93 4.00 1dutA1 LYS 61 H 0.00 0.35 -0.61 -0.55 8.42 7.60 1dutA1 LYS 61 HA 0.00 0.10 0.69 -0.75 4.32 4.36 1dutA1 LYS 61 HB2 0.00 0.18 0.13 -0.04 1.87 2.14 1dutA1 LYS 61 HB3 0.00 -0.05 0.06 -0.04 1.79 1.76 1dutA1 LYS 61 HG2 0.00 -0.05 0.04 -0.04 1.46 1.41 1dutA1 LYS 61 HG3 0.00 -0.03 0.06 -0.04 1.46 1.45 1dutA1 LYS 61 HD2 0.00 -0.05 -0.31 -0.04 1.69 1.29 1dutA1 LYS 61 HD3 0.00 0.28 0.13 -0.04 1.68 2.04 1dutA1 LYS 61 HE2 -0.00 -0.06 0.01 -0.04 2.99 2.90 1dutA1 LYS 61 HE3 0.00 -0.06 -0.00 -0.04 2.99 2.89 1dutA1 GLY 62 H 0.00 0.49 -0.20 -0.55 8.43 8.18 1dutA1 GLY 62 HA2 0.00 0.06 0.26 -0.51 4.01 3.82 1dutA1 GLY 62 HA3 0.00 0.04 0.68 -0.51 4.01 4.22 1dutA1 LEU 63 H 0.00 0.28 0.10 -0.55 8.37 8.20 1dutA1 LEU 63 HA 0.00 0.23 0.96 -0.75 4.35 4.79 1dutA1 LEU 63 HB2 0.00 0.06 -0.02 -0.04 1.64 1.64 1dutA1 LEU 63 HB3 0.00 -0.04 -0.12 -0.04 1.64 1.45 1dutA1 LEU 63 HG 0.00 0.00 -0.15 -0.04 1.64 1.45 1dutA1 LEU 63 HD13 0.00 0.01 -0.17 -0.04 0.93 0.73 1dutA1 LEU 63 HD23 -0.00 -0.01 -0.12 -0.04 0.89 0.72 1dutA1 ASP 64 H 0.01 0.55 0.33 -0.55 8.40 8.74 1dutA1 ASP 64 HA 0.01 0.17 1.03 -0.75 4.63 5.09 1dutA1 ASP 64 HB2 0.01 -0.01 -0.07 -0.04 2.71 2.60 1dutA1 ASP 64 HB3 0.01 -0.03 -0.07 -0.04 2.70 2.56 1dutA1 VAL 65 H 0.01 0.15 0.19 -0.55 8.24 8.04 1dutA1 VAL 65 HA 0.01 0.29 0.91 -0.75 4.13 4.59 1dutA1 VAL 65 HB 0.02 -0.10 0.14 -0.04 2.12 2.14 1dutA1 VAL 65 HG13 0.02 0.03 -0.22 -0.04 0.97 0.75 1dutA1 VAL 65 HG23 0.01 -0.02 -0.19 -0.04 0.95 0.71 1dutA1 LEU 66 H 0.01 0.59 0.22 -0.55 8.37 8.65 1dutA1 LEU 66 HA 0.01 0.15 0.82 -0.75 4.35 4.58 1dutA1 LEU 66 HB2 0.01 0.03 -0.06 -0.04 1.64 1.57 1dutA1 LEU 66 HB3 0.01 -0.04 -0.05 -0.04 1.64 1.51 1dutA1 LEU 66 HG 0.01 -0.02 -0.03 -0.04 1.64 1.56 1dutA1 LEU 66 HD13 0.01 0.02 -0.26 -0.04 0.93 0.67 1dutA1 LEU 66 HD23 0.01 -0.00 -0.17 -0.04 0.89 0.69 1dutA1 GLY 67 H 0.01 0.10 0.13 -0.55 8.43 8.12 1dutA1 GLY 67 HA2 0.00 0.01 0.37 -0.51 4.01 3.88 1dutA1 GLY 67 HA3 0.00 0.01 0.56 -0.51 4.01 4.07 1dutA1 GLY 68 H 0.01 0.04 0.24 -0.55 8.43 8.17 1dutA1 GLY 68 HA2 0.04 -0.00 0.36 -0.51 4.01 3.90 1dutA1 GLY 68 HA3 0.06 0.35 0.97 -0.51 4.01 4.88 1dutA1 VAL 69 H 0.03 0.04 0.13 -0.55 8.24 7.90 1dutA1 VAL 69 HA 0.31 0.34 1.09 -0.75 4.13 5.11 1dutA1 VAL 69 HB -0.01 -0.07 0.14 -0.04 2.12 2.14 1dutA1 VAL 69 HG13 -0.03 -0.01 -0.19 -0.04 0.97 0.70 1dutA1 VAL 69 HG23 -0.01 0.01 -0.10 -0.04 0.95 0.81 1dutA1 ILE 70 H 0.25 0.78 0.26 -0.55 8.25 8.99 1dutA1 ILE 70 HA -0.05 0.13 0.90 -0.75 4.18 4.40 1dutA1 ILE 70 HB 0.12 -0.10 0.14 -0.04 1.89 2.02 1dutA1 ILE 70 HG12 0.06 0.04 -0.22 -0.04 1.49 1.34 1dutA1 ILE 70 HG13 0.05 0.01 -0.13 -0.04 1.21 1.10 1dutA1 ILE 70 HG23 0.11 0.05 -0.03 -0.04 0.93 1.01 1dutA1 ILE 70 HD13 -0.08 0.03 -0.15 -0.04 0.88 0.64 1dutA1 ASP 71 H 0.06 0.14 0.09 -0.55 8.40 8.14 1dutA1 ASP 71 HA 0.16 0.14 0.77 -0.75 4.63 4.95 1dutA1 ASP 71 HB2 0.09 -0.02 0.09 -0.04 2.71 2.82 1dutA1 ASP 71 HB3 0.07 -0.04 0.08 -0.04 2.70 2.77 1dutA1 GLU 72 H 0.15 0.19 0.21 -0.55 8.60 8.61 1dutA1 GLU 72 HA 0.14 0.09 0.30 -0.75 4.29 4.06 1dutA1 GLU 72 HB2 0.15 0.41 0.25 -0.04 2.09 2.85 1dutA1 GLU 72 HB3 0.10 -0.14 0.16 -0.04 1.99 2.07 1dutA1 GLU 72 HG2 0.07 0.03 -0.32 -0.04 2.34 2.09 1dutA1 GLU 72 HG3 0.10 0.16 -0.17 -0.04 2.34 2.38 1dutA1 GLY 73 H 0.09 -0.05 -0.37 -0.55 8.43 7.56 1dutA1 GLY 73 HA2 0.05 0.15 0.44 -0.51 4.01 4.14 1dutA1 GLY 73 HA3 0.06 -0.05 0.26 -0.51 4.01 3.77 1dutA1 TYR 74 H 0.21 0.61 -0.24 -0.55 8.29 8.32 1dutA1 TYR 74 HA 0.02 -0.06 0.55 -0.75 4.56 4.32 1dutA1 TYR 74 HB2 0.04 -0.14 0.15 -0.04 3.06 3.07 1dutA1 TYR 74 HB3 0.04 0.10 0.11 -0.04 2.98 3.18 1dutA1 TYR 74 HD2 0.02 0.01 -0.05 -0.04 7.15 7.10 1dutA1 TYR 74 HE2 0.01 0.05 -0.24 -0.04 6.85 6.63 1dutA1 ARG 75 H -0.41 -0.02 0.27 -0.55 8.46 7.74 1dutA1 ARG 75 HA -0.20 0.35 0.91 -0.75 4.34 4.64 1dutA1 ARG 75 HB2 -0.14 -0.06 0.08 -0.04 1.90 1.74 1dutA1 ARG 75 HB3 -0.13 -0.04 0.08 -0.04 1.80 1.66 1dutA1 ARG 75 HG2 -0.05 0.05 -0.04 -0.04 1.67 1.59 1dutA1 ARG 75 HG3 -0.06 -0.06 -0.01 -0.04 1.67 1.50 1dutA1 ARG 75 HD2 -0.06 0.02 -0.01 -0.04 3.22 3.13 1dutA1 ARG 75 HD3 -0.05 0.18 -0.53 -0.04 3.22 2.78 1dutA1 GLY 76 H -1.40 -0.07 0.08 -0.55 8.43 6.50 1dutA1 GLY 76 HA2 -0.23 0.11 0.62 -0.51 4.01 4.00 1dutA1 GLY 76 HA3 -0.35 -0.00 0.35 -0.51 4.01 3.50 1dutA1 GLU 77 H -0.02 0.04 0.11 -0.55 8.60 8.19 1dutA1 GLU 77 HA 0.02 0.29 0.47 -0.75 4.29 4.31 1dutA1 GLU 77 HB2 0.01 0.03 -0.02 -0.04 2.09 2.06 1dutA1 GLU 77 HB3 0.04 -0.06 0.05 -0.04 1.99 1.97 1dutA1 GLU 77 HG2 0.05 0.10 -0.39 -0.04 2.34 2.06 1dutA1 GLU 77 HG3 0.03 0.05 -0.15 -0.04 2.34 2.23 1dutA1 ILE 78 H 0.08 0.64 0.26 -0.55 8.25 8.68 1dutA1 ILE 78 HA 0.17 0.09 0.67 -0.75 4.18 4.35 1dutA1 ILE 78 HB 0.06 -0.05 0.10 -0.04 1.89 1.96 1dutA1 ILE 78 HG12 0.19 -0.01 -0.11 -0.04 1.49 1.52 1dutA1 ILE 78 HG13 0.18 0.12 -0.09 -0.04 1.21 1.38 1dutA1 ILE 78 HG23 0.04 -0.01 -0.24 -0.04 0.93 0.67 1dutA1 ILE 78 HD13 0.06 -0.01 -0.18 -0.04 0.88 0.71 1dutA1 GLY 79 H 0.05 0.23 0.17 -0.55 8.43 8.33 1dutA1 GLY 79 HA2 0.03 0.23 0.86 -0.51 4.01 4.61 1dutA1 GLY 79 HA3 0.03 -0.02 0.15 -0.51 4.01 3.66 1dutA1 VAL 80 H 0.01 0.72 0.18 -0.55 8.24 8.60 1dutA1 VAL 80 HA 0.01 0.15 0.87 -0.75 4.13 4.40 1dutA1 VAL 80 HB 0.01 -0.01 0.02 -0.04 2.12 2.09 1dutA1 VAL 80 HG13 0.01 0.01 -0.24 -0.04 0.97 0.71 1dutA1 VAL 80 HG23 0.02 0.00 -0.27 -0.04 0.95 0.65 1dutA1 ILE 81 H 0.00 0.22 0.12 -0.55 8.25 8.04 1dutA1 ILE 81 HA 0.01 0.14 0.71 -0.75 4.18 4.28 1dutA1 ILE 81 HB 0.00 0.08 0.18 -0.04 1.89 2.11 1dutA1 ILE 81 HG12 0.00 -0.01 -0.09 -0.04 1.49 1.35 1dutA1 ILE 81 HG13 -0.00 -0.01 -0.02 -0.04 1.21 1.14 1dutA1 ILE 81 HG23 0.00 -0.00 -0.16 -0.04 0.93 0.73 1dutA1 ILE 81 HD13 -0.01 0.00 -0.06 -0.04 0.88 0.78 1dutA1 MET 82 H 0.01 0.65 0.42 -0.55 8.47 9.00 1dutA1 MET 82 HA 0.01 0.35 1.12 -0.75 4.52 5.24 1dutA1 MET 82 HB2 0.00 -0.03 0.07 -0.04 2.15 2.15 1dutA1 MET 82 HB3 0.00 0.01 -0.03 -0.04 2.03 1.98 1dutA1 MET 82 HG2 0.01 0.01 -0.38 -0.04 2.63 2.23 1dutA1 MET 82 HG3 0.00 -0.01 -0.16 -0.04 2.56 2.36 1dutA1 MET 82 HE3 0.00 0.04 -0.19 -0.04 2.10 1.92 1dutA1 ILE 83 H 0.01 0.47 0.32 -0.55 8.25 8.49 1dutA1 ILE 83 HA 0.01 0.35 1.16 -0.75 4.18 4.95 1dutA1 ILE 83 HB 0.01 -0.07 -0.51 -0.04 1.89 1.28 1dutA1 ILE 83 HG12 0.01 0.01 -0.18 -0.04 1.49 1.29 1dutA1 ILE 83 HG13 0.01 -0.07 -0.22 -0.04 1.21 0.88 1dutA1 ILE 83 HG23 0.01 -0.00 -0.31 -0.04 0.93 0.58 1dutA1 ILE 83 HD13 0.01 -0.05 -0.09 -0.04 0.88 0.70 1dutA1 ASN 84 H 0.01 0.53 0.12 -0.55 8.53 8.64 1dutA1 ASN 84 HA 0.01 0.16 0.73 -0.75 4.76 4.90 1dutA1 ASN 84 HB2 0.01 -0.04 -0.03 -0.04 2.88 2.79 1dutA1 ASN 84 HB3 0.01 0.05 0.11 -0.04 2.79 2.92 1dutA1 ASN 84 HD21 0.01 0.76 0.14 -0.04 7.03 7.90 1dutA1 ASN 84 HD22 0.02 0.20 -0.17 -0.04 7.74 7.74 1dutA1 VAL 85 H 0.01 0.45 0.29 -0.55 8.24 8.44 1dutA1 VAL 85 HA 0.01 0.13 0.92 -0.75 4.13 4.43 1dutA1 VAL 85 HB 0.01 -0.02 0.14 -0.04 2.12 2.20 1dutA1 VAL 85 HG13 0.01 -0.02 -0.12 -0.04 0.97 0.80 1dutA1 VAL 85 HG23 0.01 0.00 -0.08 -0.04 0.95 0.83 1dutA1 SER 86 H 0.01 0.10 -0.04 -0.55 8.46 7.98 1dutA1 SER 86 HA 0.01 0.12 0.68 -0.75 4.49 4.55 1dutA1 SER 86 HB2 0.01 -0.08 0.20 -0.04 3.95 4.03 1dutA1 SER 86 HB3 0.01 0.10 0.26 -0.04 3.93 4.25 1dutA1 ARG 87 H 0.01 0.15 0.13 -0.55 8.46 8.19 1dutA1 ARG 87 HA 0.01 0.24 0.85 -0.75 4.34 4.68 1dutA1 ARG 87 HB2 0.00 -0.01 0.11 -0.04 1.90 1.96 1dutA1 ARG 87 HB3 0.00 -0.01 0.21 -0.04 1.80 1.96 1dutA1 ARG 87 HG2 0.00 -0.03 -0.08 -0.04 1.67 1.52 1dutA1 ARG 87 HG3 0.00 -0.01 0.02 -0.04 1.67 1.64 1dutA1 ARG 87 HD2 0.00 0.00 0.01 -0.04 3.22 3.20 1dutA1 ARG 87 HD3 0.00 0.08 -0.15 -0.04 3.22 3.12 1dutA1 LYS 88 H 0.01 0.14 -0.28 -0.55 8.42 7.73 1dutA1 LYS 88 HA 0.01 0.15 0.99 -0.75 4.32 4.72 1dutA1 LYS 88 HB2 0.01 0.00 0.10 -0.04 1.87 1.94 1dutA1 LYS 88 HB3 0.01 -0.07 -0.09 -0.04 1.79 1.59 1dutA1 LYS 88 HG2 0.01 0.15 -0.45 -0.04 1.46 1.12 1dutA1 LYS 88 HG3 0.01 -0.01 -0.04 -0.04 1.46 1.38 1dutA1 LYS 88 HD2 0.01 -0.04 0.02 -0.04 1.69 1.63 1dutA1 LYS 88 HD3 0.01 -0.17 0.07 -0.04 1.68 1.55 1dutA1 LYS 88 HE2 0.01 0.16 0.11 -0.04 2.99 3.22 1dutA1 LYS 88 HE3 0.01 -0.01 0.01 -0.04 2.99 2.95 1dutA1 SER 89 H 0.01 0.08 0.15 -0.55 8.46 8.16 1dutA1 SER 89 HA 0.02 0.22 0.58 -0.75 4.49 4.55 1dutA1 SER 89 HB2 0.02 -0.01 0.15 -0.04 3.95 4.06 1dutA1 SER 89 HB3 0.02 -0.03 0.09 -0.04 3.93 3.97 1dutA1 ILE 90 H 0.03 0.55 0.32 -0.55 8.25 8.61 1dutA1 ILE 90 HA 0.02 0.17 0.87 -0.75 4.18 4.49 1dutA1 ILE 90 HB 0.01 -0.02 0.03 -0.04 1.89 1.87 1dutA1 ILE 90 HG12 0.01 0.00 -0.05 -0.04 1.49 1.41 1dutA1 ILE 90 HG13 0.01 0.12 -0.63 -0.04 1.21 0.67 1dutA1 ILE 90 HG23 -0.00 -0.02 -0.16 -0.04 0.93 0.71 1dutA1 ILE 90 HD13 0.01 0.01 -0.10 -0.04 0.88 0.75 1dutA1 THR 91 H 0.01 0.23 0.12 -0.55 8.28 8.10 1dutA1 THR 91 HA -0.10 0.28 1.11 -0.75 4.39 4.93 1dutA1 THR 91 HB 0.02 -0.03 0.08 -0.04 4.32 4.35 1dutA1 THR 91 HG23 -0.22 -0.01 -0.24 -0.04 1.22 0.71 1dutA1 LEU 92 H -0.14 0.81 0.28 -0.55 8.37 8.77 1dutA1 LEU 92 HA -0.04 0.11 0.84 -0.75 4.35 4.51 1dutA1 LEU 92 HB2 -0.06 0.03 0.15 -0.04 1.64 1.72 1dutA1 LEU 92 HB3 -0.05 0.04 0.03 -0.04 1.64 1.62 1dutA1 LEU 92 HG -0.02 0.01 -0.04 -0.04 1.64 1.55 1dutA1 LEU 92 HD13 -0.02 0.01 -0.14 -0.04 0.93 0.74 1dutA1 LEU 92 HD23 -0.02 0.00 -0.10 -0.04 0.89 0.74 1dutA1 MET 93 H -0.04 0.15 0.05 -0.55 8.47 8.09 1dutA1 MET 93 HA -0.06 0.08 0.73 -0.75 4.52 4.51 1dutA1 MET 93 HB2 -0.02 0.19 -0.09 -0.04 2.15 2.20 1dutA1 MET 93 HB3 -0.02 -0.01 0.07 -0.04 2.03 2.03 1dutA1 MET 93 HG2 -0.02 -0.07 0.11 -0.04 2.63 2.61 1dutA1 MET 93 HG3 -0.01 0.03 -0.01 -0.04 2.56 2.53 1dutA1 MET 93 HE3 -0.00 0.01 0.00 -0.04 2.10 2.06 1dutA1 GLU 94 H -0.02 0.08 0.06 -0.55 8.60 8.17 1dutA1 GLU 94 HA -0.02 0.02 0.01 -0.75 4.29 3.55 1dutA1 GLU 94 HB2 -0.01 -0.12 0.04 -0.04 2.09 1.96 1dutA1 GLU 94 HB3 -0.01 -0.00 0.04 -0.04 1.99 1.98 1dutA1 GLU 94 HG2 -0.00 0.08 -0.34 -0.04 2.34 2.04 1dutA1 GLU 94 HG3 -0.00 0.07 -0.36 -0.04 2.34 2.01 1dutA1 ARG 95 H -0.01 0.70 0.17 -0.55 8.46 8.76 1dutA1 ARG 95 HA -0.00 0.11 0.26 -0.75 4.34 3.96 1dutA1 ARG 95 HB2 -0.00 0.06 -0.27 -0.04 1.90 1.65 1dutA1 ARG 95 HB3 -0.00 -0.03 0.13 -0.04 1.80 1.85 1dutA1 ARG 95 HG2 -0.00 0.05 -0.04 -0.04 1.67 1.65 1dutA1 ARG 95 HG3 -0.00 -0.04 -0.10 -0.04 1.67 1.49 1dutA1 ARG 95 HD2 -0.00 -0.02 -0.06 -0.04 3.22 3.10 1dutA1 ARG 95 HD3 -0.00 -0.03 -0.08 -0.04 3.22 3.07 1dutA1 GLN 96 H -0.01 0.32 -0.26 -0.55 8.47 7.97 1dutA1 GLN 96 HA -0.01 0.07 0.47 -0.75 4.36 4.14 1dutA1 GLN 96 HB2 -0.02 0.04 0.01 -0.04 2.15 2.14 1dutA1 GLN 96 HB3 -0.01 -0.05 0.02 -0.04 2.02 1.94 1dutA1 GLN 96 HG2 -0.01 0.11 -0.10 -0.04 2.40 2.36 1dutA1 GLN 96 HG3 -0.01 -0.02 0.06 -0.04 2.39 2.39 1dutA1 GLN 96 HE21 -0.01 0.04 0.03 -0.04 6.97 6.99 1dutA1 GLN 96 HE22 -0.01 0.03 -0.01 -0.04 7.69 7.66 1dutA1 LYS 97 H -0.00 0.11 0.14 -0.55 8.42 8.10 1dutA1 LYS 97 HA 0.00 0.28 0.72 -0.75 4.32 4.56 1dutA1 LYS 97 HB2 0.00 -0.07 0.18 -0.04 1.87 1.94 1dutA1 LYS 97 HB3 0.00 -0.02 0.04 -0.04 1.79 1.77 1dutA1 LYS 97 HG2 0.01 0.05 -0.07 -0.04 1.46 1.41 1dutA1 LYS 97 HG3 0.00 0.03 0.03 -0.04 1.46 1.48 1dutA1 LYS 97 HD2 -0.00 -0.03 0.03 -0.04 1.69 1.66 1dutA1 LYS 97 HD3 0.00 -0.04 0.01 -0.04 1.68 1.61 1dutA1 LYS 97 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 1dutA1 LYS 97 HE3 0.00 0.04 -0.01 -0.04 2.99 2.98 1dutA1 ILE 98 H 0.00 0.55 0.33 -0.55 8.25 8.58 1dutA1 ILE 98 HA -0.00 0.19 0.96 -0.75 4.18 4.57 1dutA1 ILE 98 HB 0.00 -0.03 -0.03 -0.04 1.89 1.79 1dutA1 ILE 98 HG12 0.00 0.09 -0.15 -0.04 1.49 1.40 1dutA1 ILE 98 HG13 0.01 -0.01 -0.24 -0.04 1.21 0.92 1dutA1 ILE 98 HG23 -0.01 0.03 -0.17 -0.04 0.93 0.74 1dutA1 ILE 98 HD13 0.00 -0.00 -0.21 -0.04 0.88 0.63 1dutA1 ALA 99 H 0.01 0.32 0.24 -0.55 8.40 8.42 1dutA1 ALA 99 HA 0.01 -0.05 0.50 -0.75 4.34 4.04 1dutA1 ALA 99 HB3 0.01 0.05 -0.13 -0.04 1.41 1.30 1dutA1 GLN 100 H 0.01 0.69 0.32 -0.55 8.47 8.94 1dutA1 GLN 100 HA 0.03 0.34 0.86 -0.75 4.36 4.84 1dutA1 GLN 100 HB2 -0.00 0.03 -0.05 -0.04 2.15 2.08 1dutA1 GLN 100 HB3 -0.00 -0.00 -0.19 -0.04 2.02 1.78 1dutA1 GLN 100 HG2 0.01 0.10 -0.27 -0.04 2.40 2.20 1dutA1 GLN 100 HG3 0.00 -0.11 -0.37 -0.04 2.39 1.87 1dutA1 GLN 100 HE21 -0.04 -0.03 -0.08 -0.04 6.97 6.78 1dutA1 GLN 100 HE22 -0.02 -0.02 -0.21 -0.04 7.69 7.41 1dutA1 LEU 101 H 0.08 0.56 0.25 -0.55 8.37 8.71 1dutA1 LEU 101 HA 0.02 0.26 0.84 -0.75 4.35 4.71 1dutA1 LEU 101 HB2 0.04 -0.03 -0.09 -0.04 1.64 1.52 1dutA1 LEU 101 HB3 0.10 -0.00 0.11 -0.04 1.64 1.81 1dutA1 LEU 101 HG 0.02 0.05 -0.35 -0.04 1.64 1.32 1dutA1 LEU 101 HD13 0.02 -0.00 -0.22 -0.04 0.93 0.69 1dutA1 LEU 101 HD23 -0.05 -0.00 -0.16 -0.04 0.89 0.64 1dutA1 ILE 102 H -0.05 0.71 0.31 -0.55 8.25 8.67 1dutA1 ILE 102 HA -0.03 0.22 0.99 -0.75 4.18 4.60 1dutA1 ILE 102 HB -0.12 -0.01 0.10 -0.04 1.89 1.82 1dutA1 ILE 102 HG12 -0.07 0.10 -0.46 -0.04 1.49 1.02 1dutA1 ILE 102 HG13 -0.04 -0.10 -0.50 -0.04 1.21 0.52 1dutA1 ILE 102 HG23 -0.13 0.04 -0.13 -0.04 0.93 0.68 1dutA1 ILE 102 HD13 -0.05 -0.01 -0.15 -0.04 0.88 0.62 1dutA1 ILE 103 H -0.06 0.25 0.18 -0.55 8.25 8.08 1dutA1 ILE 103 HA -0.20 0.20 0.94 -0.75 4.18 4.37 1dutA1 ILE 103 HB -0.11 0.01 0.15 -0.04 1.89 1.91 1dutA1 ILE 103 HG12 -0.03 -0.01 -0.11 -0.04 1.49 1.29 1dutA1 ILE 103 HG13 0.08 -0.05 -0.04 -0.04 1.21 1.16 1dutA1 ILE 103 HG23 -0.15 0.01 -0.08 -0.04 0.93 0.66 1dutA1 ILE 103 HD13 -0.02 0.01 -0.04 -0.04 0.88 0.80 1dutA1 LEU 104 H -0.52 0.57 0.38 -0.55 8.37 8.25 1dutA1 LEU 104 HA -0.09 0.21 0.93 -0.75 4.35 4.65 1dutA1 LEU 104 HB2 -1.53 -0.05 0.02 -0.04 1.64 0.05 1dutA1 LEU 104 HB3 -0.22 0.08 0.05 -0.04 1.64 1.51 1dutA1 LEU 104 HG -0.34 -0.02 -0.49 -0.04 1.64 0.74 1dutA1 LEU 104 HD13 -0.39 -0.02 -0.07 -0.04 0.93 0.41 1dutA1 LEU 104 HD23 -0.05 0.01 0.02 -0.04 0.89 0.83 1dutA1 PRO 105 HA -0.16 0.17 0.80 -0.51 4.44 4.74 1dutA1 PRO 105 HB2 -0.02 0.07 0.02 -0.04 2.28 2.31 1dutA1 PRO 105 HB3 -0.07 0.02 0.13 -0.04 2.02 2.07 1dutA1 PRO 105 HG2 0.11 -0.01 0.10 -0.04 2.03 2.19 1dutA1 PRO 105 HG3 0.07 0.03 0.08 -0.04 2.03 2.17 1dutA1 PRO 105 HD2 0.05 0.07 0.27 -0.04 3.68 4.03 1dutA1 PRO 105 HD3 0.15 0.17 0.15 -0.04 3.65 4.08 1dutA1 CYS 106 H -0.05 0.71 0.40 -0.55 8.50 9.01 1dutA1 CYS 106 HA 0.20 0.07 0.69 -0.75 4.58 4.79 1dutA1 CYS 106 HB2 0.02 0.19 -0.09 -0.04 2.97 3.05 1dutA1 CYS 106 HB3 0.05 -0.06 -0.21 -0.04 2.97 2.70 1dutA1 LYS 107 H 0.02 0.20 0.10 -0.55 8.42 8.19 1dutA1 LYS 107 HA 0.03 0.17 0.90 -0.75 4.32 4.66 1dutA1 LYS 107 HB2 0.03 0.06 -0.17 -0.04 1.87 1.75 1dutA1 LYS 107 HB3 0.01 -0.02 0.08 -0.04 1.79 1.81 1dutA1 LYS 107 HG2 -0.00 -0.03 -0.11 -0.04 1.46 1.28 1dutA1 LYS 107 HG3 -0.01 0.00 -0.44 -0.04 1.46 0.97 1dutA1 LYS 107 HD2 0.01 0.06 0.04 -0.04 1.69 1.76 1dutA1 LYS 107 HD3 0.01 -0.01 -0.05 -0.04 1.68 1.59 1dutA1 LYS 107 HE2 0.00 0.11 -0.08 -0.04 2.99 2.98 1dutA1 LYS 107 HE3 0.01 -0.01 0.00 -0.04 2.99 2.94 1dutA1 HIS 108 H 0.09 0.20 0.09 -0.55 8.41 8.25 1dutA1 HIS 108 HA -0.03 0.16 0.87 -0.75 4.63 4.88 1dutA1 HIS 108 HB2 -0.02 -0.02 -0.01 -0.04 3.26 3.17 1dutA1 HIS 108 HB3 -0.01 -0.00 0.09 -0.04 3.20 3.23 1dutA1 HIS 108 HD2 -0.03 -0.01 0.00 -0.04 6.97 6.89 1dutA1 HIS 108 HE1 -0.01 -0.04 -0.13 -0.04 7.75 7.52 1dutA1 GLU 109 H -0.44 0.26 0.17 -0.55 8.60 8.05 1dutA1 GLU 109 HA -0.15 0.16 0.87 -0.75 4.29 4.41 1dutA1 GLU 109 HB2 -0.15 -0.02 0.06 -0.04 2.09 1.93 1dutA1 GLU 109 HB3 -0.12 0.12 -0.04 -0.04 1.99 1.91 1dutA1 GLU 109 HG2 -0.07 -0.00 -0.24 -0.04 2.34 1.99 1dutA1 GLU 109 HG3 -0.06 -0.01 -0.05 -0.04 2.34 2.18 1dutA1 VAL 110 H -0.10 0.13 0.10 -0.55 8.24 7.82 1dutA1 VAL 110 HA -0.11 0.12 0.75 -0.75 4.13 4.12 1dutA1 VAL 110 HB -0.00 0.04 0.04 -0.04 2.12 2.15 1dutA1 VAL 110 HG13 0.05 0.00 -0.01 -0.04 0.97 0.98 1dutA1 VAL 110 HG23 -0.02 -0.01 -0.15 -0.04 0.95 0.73 1dutA1 LEU 111 H -0.04 0.15 0.13 -0.55 8.37 8.07 1dutA1 LEU 111 HA -0.05 0.15 0.66 -0.75 4.35 4.36 1dutA1 LEU 111 HB2 -0.03 -0.02 0.16 -0.04 1.64 1.71 1dutA1 LEU 111 HB3 -0.03 -0.00 -0.06 -0.04 1.64 1.51 1dutA1 LEU 111 HG -0.04 0.01 -0.04 -0.04 1.64 1.53 1dutA1 LEU 111 HD13 -0.08 0.04 -0.15 -0.04 0.93 0.70 1dutA1 LEU 111 HD23 -0.03 -0.00 -0.00 -0.04 0.89 0.81 1dutA1 GLU 112 H -0.03 0.22 0.11 -0.55 8.60 8.35 1dutA1 GLU 112 HA -0.01 0.18 0.96 -0.75 4.29 4.66 1dutA1 GLU 112 HB2 -0.02 -0.02 0.07 -0.04 2.09 2.08 1dutA1 GLU 112 HB3 -0.01 0.06 -0.11 -0.04 1.99 1.89 1dutA1 GLU 112 HG2 -0.01 0.02 -0.13 -0.04 2.34 2.19 1dutA1 GLU 112 HG3 -0.02 -0.01 -0.39 -0.04 2.34 1.88 1dutA1 GLN 113 H -0.01 0.17 0.07 -0.55 8.47 8.15 1dutA1 GLN 113 HA -0.01 0.01 0.40 -0.75 4.36 4.00 1dutA1 GLN 113 HB2 -0.01 -0.01 0.10 -0.04 2.15 2.19 1dutA1 GLN 113 HB3 -0.01 -0.00 0.16 -0.04 2.02 2.13 1dutA1 GLN 113 HG2 -0.01 -0.02 -0.00 -0.04 2.40 2.33 1dutA1 GLN 113 HG3 -0.01 0.09 -0.13 -0.04 2.39 2.30 1dutA1 GLN 113 HE21 -0.01 -0.02 0.02 -0.04 6.97 6.91 1dutA1 GLN 113 HE22 -0.01 0.10 0.03 -0.04 7.69 7.78 1dutA1 GLY 114 H -0.01 0.13 0.15 -0.55 8.43 8.16 1dutA1 GLY 114 HA2 -0.01 0.14 0.60 -0.51 4.01 4.24 1dutA1 GLY 114 HA3 -0.01 0.01 0.28 -0.51 4.01 3.78 1dutA1 LYS 115 H -0.01 0.26 0.06 -0.55 8.42 8.19 1dutA1 LYS 115 HA -0.01 0.15 0.87 -0.75 4.32 4.58 1dutA1 LYS 115 HB2 -0.00 0.01 -0.15 -0.04 1.87 1.68 1dutA1 LYS 115 HB3 -0.00 -0.03 0.07 -0.04 1.79 1.78 1dutA1 LYS 115 HG2 -0.00 -0.04 -0.04 -0.04 1.46 1.34 1dutA1 LYS 115 HG3 -0.00 0.14 -0.14 -0.04 1.46 1.41 1dutA1 LYS 115 HD2 -0.01 0.02 0.13 -0.04 1.69 1.80 1dutA1 LYS 115 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.62 1dutA1 LYS 115 HE2 -0.00 0.09 0.03 -0.04 2.99 3.06 1dutA1 LYS 115 HE3 -0.00 -0.02 0.03 -0.04 2.99 2.96 1dutA1 VAL 116 H -0.01 0.14 0.08 -0.55 8.24 7.91 1dutA1 VAL 116 HA -0.01 0.03 0.64 -0.75 4.13 4.03 1dutA1 VAL 116 HB -0.01 0.02 0.10 -0.04 2.12 2.19 1dutA1 VAL 116 HG13 -0.01 -0.00 0.02 -0.04 0.97 0.94 1dutA1 VAL 116 HG23 -0.01 0.03 -0.04 -0.04 0.95 0.90 1dutA1 VAL 117 H -0.01 0.07 0.11 -0.55 8.24 7.86 1dutA1 VAL 117 HA -0.00 0.23 0.63 -0.75 4.13 4.24 1dutA1 VAL 117 HB -0.00 0.07 -0.07 -0.04 2.12 2.07 1dutA1 VAL 117 HG13 -0.00 0.00 0.07 -0.04 0.97 1.00 1dutA1 VAL 117 HG23 -0.00 0.00 0.03 -0.04 0.95 0.94