============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 14 1.000 -9.366 7.407 -2.576 -99.200 -91.000 HIS 15 0.900 -8.907 13.840 -7.669 -99.200 -91.000 TYR 17 0.840 -15.199 5.101 -9.114 -99.200 -91.000 HIS 25 0.900 -7.586 14.612 -0.240 -99.200 -91.000 HIS 42 0.900 -10.810 -8.683 -14.710 -99.200 -91.000 PHE 43 1.000 -7.127 -8.467 -7.855 -99.200 -91.000 PHE 70 1.000 -4.745 7.084 -1.500 -99.200 -91.000 PHE 73 1.000 -8.054 2.856 -2.830 -99.200 -91.000 PHE 76 1.000 -10.734 -3.761 -0.263 -99.200 -91.000 HIS 85 0.900 3.566 -11.906 -3.039 -99.200 -91.000 PHE 87 1.000 -4.453 -16.008 -8.603 -99.200 -91.000 PHE 88 1.000 1.555 -13.468 -11.076 -99.200 -91.000 HIS 90 0.900 1.969 -22.799 -2.863 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1psbA6 SER 1 HA 0.01 -0.05 0.16 -0.75 4.49 3.86 1psbA6 SER 1 HB2 0.01 0.05 -0.01 -0.04 3.95 3.96 1psbA6 SER 1 HB3 0.01 -0.02 0.09 -0.04 3.93 3.97 1psbA6 GLU 2 H 0.01 0.35 0.11 -0.55 8.60 8.53 1psbA6 GLU 2 HA 0.02 0.08 0.43 -0.75 4.29 4.06 1psbA6 GLU 2 HB2 0.01 -0.02 0.13 -0.04 2.09 2.17 1psbA6 GLU 2 HB3 0.01 0.04 0.06 -0.04 1.99 2.06 1psbA6 GLU 2 HG2 0.01 0.06 0.12 -0.04 2.34 2.49 1psbA6 GLU 2 HG3 0.01 0.05 0.06 -0.04 2.34 2.42 1psbA6 LEU 3 H 0.02 0.16 -0.11 -0.55 8.37 7.89 1psbA6 LEU 3 HA 0.02 0.09 0.41 -0.75 4.35 4.11 1psbA6 LEU 3 HB2 0.02 0.01 0.04 -0.04 1.64 1.66 1psbA6 LEU 3 HB3 0.02 0.04 0.03 -0.04 1.64 1.68 1psbA6 LEU 3 HG 0.02 -0.03 0.06 -0.04 1.64 1.65 1psbA6 LEU 3 HD13 0.01 0.02 0.00 -0.04 0.93 0.93 1psbA6 LEU 3 HD23 0.01 0.01 -0.02 -0.04 0.89 0.86 1psbA6 GLU 4 H 0.02 0.10 -0.34 -0.55 8.60 7.83 1psbA6 GLU 4 HA 0.03 0.02 0.42 -0.75 4.29 4.00 1psbA6 GLU 4 HB2 0.02 0.19 0.12 -0.04 2.09 2.38 1psbA6 GLU 4 HB3 0.02 -0.00 0.02 -0.04 1.99 1.99 1psbA6 GLU 4 HG2 0.02 0.00 0.03 -0.04 2.34 2.35 1psbA6 GLU 4 HG3 0.02 -0.08 0.03 -0.04 2.34 2.27 1psbA6 LYS 5 H 0.02 0.50 -0.26 -0.55 8.42 8.12 1psbA6 LYS 5 HA 0.03 0.00 0.36 -0.75 4.32 3.96 1psbA6 LYS 5 HB2 0.02 0.08 0.13 -0.04 1.87 2.05 1psbA6 LYS 5 HB3 0.02 0.05 0.14 -0.04 1.79 1.96 1psbA6 LYS 5 HG2 0.02 -0.01 0.02 -0.04 1.46 1.44 1psbA6 LYS 5 HG3 0.02 -0.00 -0.00 -0.04 1.46 1.43 1psbA6 LYS 5 HD2 0.03 -0.06 0.01 -0.04 1.69 1.62 1psbA6 LYS 5 HD3 0.02 0.00 -0.02 -0.04 1.68 1.64 1psbA6 LYS 5 HE2 0.02 -0.01 -0.06 -0.04 2.99 2.91 1psbA6 LYS 5 HE3 0.02 0.01 -0.05 -0.04 2.99 2.93 1psbA6 ALA 6 H 0.03 0.64 0.01 -0.55 8.40 8.53 1psbA6 ALA 6 HA 0.04 0.01 0.41 -0.75 4.34 4.05 1psbA6 ALA 6 HB3 0.03 0.03 0.12 -0.04 1.41 1.54 1psbA6 VAL 7 H 0.04 0.72 -0.10 -0.55 8.24 8.35 1psbA6 VAL 7 HA 0.09 -0.03 0.38 -0.75 4.13 3.82 1psbA6 VAL 7 HB 0.05 0.11 0.22 -0.04 2.12 2.46 1psbA6 VAL 7 HG13 0.07 -0.02 -0.07 -0.04 0.97 0.91 1psbA6 VAL 7 HG23 0.05 -0.01 0.01 -0.04 0.95 0.96 1psbA6 VAL 8 H 0.05 0.78 0.02 -0.55 8.24 8.54 1psbA6 VAL 8 HA 0.06 -0.03 0.44 -0.75 4.13 3.85 1psbA6 VAL 8 HB 0.03 -0.06 0.10 -0.04 2.12 2.15 1psbA6 VAL 8 HG13 0.03 0.03 0.05 -0.04 0.97 1.04 1psbA6 VAL 8 HG23 0.03 0.04 0.04 -0.04 0.95 1.03 1psbA6 ALA 9 H 0.06 0.64 -0.24 -0.55 8.40 8.32 1psbA6 ALA 9 HA 0.07 -0.03 0.53 -0.75 4.34 4.15 1psbA6 ALA 9 HB3 0.06 0.03 0.12 -0.04 1.41 1.58 1psbA6 LEU 10 H 0.13 0.67 0.00 -0.55 8.37 8.62 1psbA6 LEU 10 HA 0.28 -0.02 0.42 -0.75 4.35 4.27 1psbA6 LEU 10 HB2 0.25 0.12 0.18 -0.04 1.64 2.15 1psbA6 LEU 10 HB3 0.38 -0.08 0.01 -0.04 1.64 1.91 1psbA6 LEU 10 HG 0.10 0.23 0.01 -0.04 1.64 1.94 1psbA6 LEU 10 HD13 0.04 -0.02 -0.04 -0.04 0.93 0.87 1psbA6 LEU 10 HD23 0.09 -0.02 -0.02 -0.04 0.89 0.90 1psbA6 ILE 11 H 0.20 0.63 -0.08 -0.55 8.25 8.45 1psbA6 ILE 11 HA 0.14 -0.02 0.37 -0.75 4.18 3.91 1psbA6 ILE 11 HB 0.07 0.09 0.18 -0.04 1.89 2.19 1psbA6 ILE 11 HG12 -0.14 -0.05 0.02 -0.04 1.49 1.28 1psbA6 ILE 11 HG13 0.19 0.12 0.06 -0.04 1.21 1.55 1psbA6 ILE 11 HG23 -0.05 -0.01 -0.07 -0.04 0.93 0.75 1psbA6 ILE 11 HD13 0.02 -0.02 -0.06 -0.04 0.88 0.78 1psbA6 ASP 12 H 0.11 0.75 -0.08 -0.55 8.40 8.63 1psbA6 ASP 12 HA 0.05 -0.01 0.36 -0.75 4.63 4.27 1psbA6 ASP 12 HB2 0.03 0.01 0.12 -0.04 2.71 2.83 1psbA6 ASP 12 HB3 0.06 0.08 0.22 -0.04 2.70 3.01 1psbA6 VAL 13 H 0.14 0.76 0.01 -0.55 8.24 8.61 1psbA6 VAL 13 HA 0.10 -0.01 0.40 -0.75 4.13 3.87 1psbA6 VAL 13 HB 0.20 0.11 0.16 -0.04 2.12 2.55 1psbA6 VAL 13 HG13 0.20 -0.02 -0.08 -0.04 0.97 1.03 1psbA6 VAL 13 HG23 0.09 0.00 0.05 -0.04 0.95 1.06 1psbA6 PHE 14 H 0.31 0.67 -0.15 -0.55 8.34 8.62 1psbA6 PHE 14 HA -0.09 -0.06 0.39 -0.75 4.62 4.11 1psbA6 PHE 14 HB2 -0.24 0.02 0.08 -0.04 3.15 2.97 1psbA6 PHE 14 HB3 0.09 0.17 0.15 -0.04 3.06 3.43 1psbA6 PHE 14 HD2 -1.07 0.08 -0.22 -0.04 7.28 6.03 1psbA6 PHE 14 HE2 -0.14 -0.01 -0.37 -0.04 7.38 6.82 1psbA6 PHE 14 HZ 0.08 -0.01 -0.52 -0.04 7.32 6.83 1psbA6 HIS 15 H 0.31 0.76 -0.09 -0.55 8.41 8.84 1psbA6 HIS 15 HA 0.01 -0.04 0.28 -0.75 4.63 4.12 1psbA6 HIS 15 HB2 0.02 0.07 0.12 -0.04 3.26 3.44 1psbA6 HIS 15 HB3 0.00 0.09 0.16 -0.04 3.20 3.42 1psbA6 HIS 15 HD2 -0.04 -0.01 -0.01 -0.04 6.97 6.86 1psbA6 HIS 15 HE1 -0.08 -0.02 -0.04 -0.04 7.75 7.57 1psbA6 GLN 16 H 0.03 0.72 -0.15 -0.55 8.47 8.53 1psbA6 GLN 16 HA -0.12 -0.01 0.40 -0.75 4.36 3.87 1psbA6 GLN 16 HB2 -0.10 0.06 0.12 -0.04 2.15 2.19 1psbA6 GLN 16 HB3 -0.12 0.14 0.18 -0.04 2.02 2.18 1psbA6 GLN 16 HG2 -0.18 -0.03 0.04 -0.04 2.40 2.19 1psbA6 GLN 16 HG3 -0.16 -0.02 0.00 -0.04 2.39 2.18 1psbA6 GLN 16 HE21 -0.83 0.09 -0.10 -0.04 6.97 6.09 1psbA6 GLN 16 HE22 -1.57 -0.08 -0.18 -0.04 7.69 5.83 1psbA6 TYR 17 H -0.05 0.53 -0.16 -0.55 8.29 8.06 1psbA6 TYR 17 HA -0.11 0.03 0.47 -0.75 4.56 4.20 1psbA6 TYR 17 HB2 -0.26 0.18 0.17 -0.04 3.06 3.11 1psbA6 TYR 17 HB3 -0.22 -0.12 -0.03 -0.04 2.98 2.56 1psbA6 TYR 17 HD2 -0.07 0.07 0.05 -0.04 7.15 7.15 1psbA6 TYR 17 HE2 -0.03 -0.01 -0.03 -0.04 6.85 6.74 1psbA6 SER 18 H -0.29 0.86 0.03 -0.55 8.46 8.52 1psbA6 SER 18 HA -0.25 0.08 0.28 -0.75 4.49 3.85 1psbA6 SER 18 HB2 -1.21 -0.03 -0.19 -0.04 3.95 2.48 1psbA6 SER 18 HB3 -0.33 0.10 -0.17 -0.04 3.93 3.49 1psbA6 GLY 19 H -0.06 0.57 -0.52 -0.55 8.43 7.88 1psbA6 GLY 19 HA2 -0.07 -0.10 0.48 -0.51 4.01 3.81 1psbA6 GLY 19 HA3 0.01 0.14 0.26 -0.51 4.01 3.90 1psbA6 ARG 20 H -0.09 0.46 -0.34 -0.55 8.46 7.94 1psbA6 ARG 20 HA -0.05 0.06 0.43 -0.75 4.34 4.03 1psbA6 ARG 20 HB2 -0.04 -0.02 0.19 -0.04 1.90 1.99 1psbA6 ARG 20 HB3 -0.05 -0.07 0.08 -0.04 1.80 1.71 1psbA6 ARG 20 HG2 -0.12 -0.01 0.07 -0.04 1.67 1.56 1psbA6 ARG 20 HG3 -0.17 0.19 0.30 -0.04 1.67 1.94 1psbA6 ARG 20 HD2 -0.08 -0.08 0.05 -0.04 3.22 3.08 1psbA6 ARG 20 HD3 -0.09 -0.04 0.03 -0.04 3.22 3.07 1psbA6 GLU 21 H -0.06 0.34 -0.05 -0.55 8.60 8.29 1psbA6 GLU 21 HA -0.03 0.10 0.60 -0.75 4.29 4.20 1psbA6 GLU 21 HB2 -0.03 -0.14 0.15 -0.04 2.09 2.03 1psbA6 GLU 21 HB3 -0.02 -0.04 0.06 -0.04 1.99 1.94 1psbA6 GLU 21 HG2 -0.02 0.15 0.10 -0.04 2.34 2.53 1psbA6 GLU 21 HG3 -0.02 0.01 -0.36 -0.04 2.34 1.93 1psbA6 GLY 22 H -0.04 0.07 0.09 -0.55 8.43 8.01 1psbA6 GLY 22 HA2 -0.01 0.00 0.20 -0.51 4.01 3.70 1psbA6 GLY 22 HA3 -0.03 0.19 0.66 -0.51 4.01 4.32 1psbA6 ASP 23 H -0.03 -0.02 0.16 -0.55 8.40 7.96 1psbA6 ASP 23 HA -0.07 0.11 0.35 -0.75 4.63 4.27 1psbA6 ASP 23 HB2 0.03 -0.00 -0.12 -0.04 2.71 2.57 1psbA6 ASP 23 HB3 0.01 0.06 0.15 -0.04 2.70 2.87 1psbA6 LYS 24 H -0.15 0.54 -0.46 -0.55 8.42 7.80 1psbA6 LYS 24 HA -0.27 -0.03 -0.09 -0.75 4.32 3.17 1psbA6 LYS 24 HB2 -1.09 -0.02 0.11 -0.04 1.87 0.83 1psbA6 LYS 24 HB3 -0.42 0.00 -0.08 -0.04 1.79 1.24 1psbA6 LYS 24 HG2 -0.37 -0.02 -0.49 -0.04 1.46 0.54 1psbA6 LYS 24 HG3 -1.06 0.05 -0.07 -0.04 1.46 0.34 1psbA6 LYS 24 HD2 -0.23 -0.01 -0.05 -0.04 1.69 1.36 1psbA6 LYS 24 HD3 -0.62 -0.02 -0.02 -0.04 1.68 0.98 1psbA6 LYS 24 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1psbA6 LYS 24 HE3 -0.11 0.01 -0.05 -0.04 2.99 2.80 1psbA6 HIS 25 H -0.03 0.41 -0.41 -0.55 8.41 7.84 1psbA6 HIS 25 HA 0.18 0.08 0.77 -0.75 4.63 4.90 1psbA6 HIS 25 HB2 0.03 0.07 -0.01 -0.04 3.26 3.32 1psbA6 HIS 25 HB3 0.05 -0.15 0.10 -0.04 3.20 3.16 1psbA6 HIS 25 HD2 -0.03 0.02 0.01 -0.04 6.97 6.92 1psbA6 HIS 25 HE1 -0.12 -0.04 0.00 -0.04 7.75 7.55 1psbA6 LYS 26 H 0.11 0.63 0.24 -0.55 8.42 8.85 1psbA6 LYS 26 HA 0.32 0.12 0.74 -0.75 4.32 4.75 1psbA6 LYS 26 HB2 0.06 -0.06 -0.14 -0.04 1.87 1.70 1psbA6 LYS 26 HB3 0.10 -0.01 -0.45 -0.04 1.79 1.38 1psbA6 LYS 26 HG2 0.16 0.00 -0.41 -0.04 1.46 1.16 1psbA6 LYS 26 HG3 0.13 0.04 -0.29 -0.04 1.46 1.31 1psbA6 LYS 26 HD2 0.07 0.03 -0.13 -0.04 1.69 1.62 1psbA6 LYS 26 HD3 0.06 -0.02 -0.16 -0.04 1.68 1.52 1psbA6 LYS 26 HE2 0.05 0.04 -0.08 -0.04 2.99 2.96 1psbA6 LYS 26 HE3 0.08 0.03 -0.19 -0.04 2.99 2.86 1psbA6 LEU 27 H 0.08 0.67 0.16 -0.55 8.37 8.73 1psbA6 LEU 27 HA -0.15 0.23 0.93 -0.75 4.35 4.61 1psbA6 LEU 27 HB2 -0.03 -0.01 0.17 -0.04 1.64 1.73 1psbA6 LEU 27 HB3 -0.12 -0.07 -0.03 -0.04 1.64 1.38 1psbA6 LEU 27 HG -0.66 -0.00 -0.30 -0.04 1.64 0.64 1psbA6 LEU 27 HD13 -0.18 -0.00 -0.09 -0.04 0.93 0.62 1psbA6 LEU 27 HD23 -0.45 0.03 -0.16 -0.04 0.89 0.28 1psbA6 LYS 28 H -0.05 0.67 0.26 -0.55 8.42 8.74 1psbA6 LYS 28 HA -0.02 0.11 0.72 -0.75 4.32 4.38 1psbA6 LYS 28 HB2 -0.02 0.10 0.01 -0.04 1.87 1.92 1psbA6 LYS 28 HB3 -0.02 -0.01 0.11 -0.04 1.79 1.83 1psbA6 LYS 28 HG2 -0.01 -0.09 0.05 -0.04 1.46 1.37 1psbA6 LYS 28 HG3 -0.01 -0.04 0.15 -0.04 1.46 1.52 1psbA6 LYS 28 HD2 -0.01 0.04 0.02 -0.04 1.69 1.70 1psbA6 LYS 28 HD3 -0.01 0.03 0.01 -0.04 1.68 1.66 1psbA6 LYS 28 HE2 -0.01 -0.00 0.04 -0.04 2.99 2.98 1psbA6 LYS 28 HE3 -0.01 0.07 0.02 -0.04 2.99 3.03 1psbA6 LYS 29 H -0.02 0.23 0.12 -0.55 8.42 8.19 1psbA6 LYS 29 HA -0.04 0.08 0.17 -0.75 4.32 3.78 1psbA6 LYS 29 HB2 -0.03 0.01 -0.02 -0.04 1.87 1.80 1psbA6 LYS 29 HB3 -0.02 0.07 0.06 -0.04 1.79 1.86 1psbA6 LYS 29 HG2 -0.01 0.07 0.01 -0.04 1.46 1.49 1psbA6 LYS 29 HG3 -0.01 -0.09 0.07 -0.04 1.46 1.39 1psbA6 LYS 29 HD2 -0.02 0.01 -0.34 -0.04 1.69 1.31 1psbA6 LYS 29 HD3 -0.02 0.00 -0.07 -0.04 1.68 1.55 1psbA6 LYS 29 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.93 1psbA6 LYS 29 HE3 -0.01 -0.00 -0.04 -0.04 2.99 2.89 1psbA6 SER 30 H -0.02 0.10 -0.23 -0.55 8.46 7.77 1psbA6 SER 30 HA -0.01 0.08 0.45 -0.75 4.49 4.25 1psbA6 SER 30 HB2 0.00 0.10 -0.05 -0.04 3.95 3.96 1psbA6 SER 30 HB3 -0.01 0.05 0.08 -0.04 3.93 4.01 1psbA6 GLU 31 H -0.02 0.22 -0.30 -0.55 8.60 7.96 1psbA6 GLU 31 HA 0.08 0.09 0.43 -0.75 4.29 4.13 1psbA6 GLU 31 HB2 -0.06 0.01 0.11 -0.04 2.09 2.11 1psbA6 GLU 31 HB3 0.07 0.02 -0.01 -0.04 1.99 2.03 1psbA6 GLU 31 HG2 -0.02 -0.13 0.13 -0.04 2.34 2.28 1psbA6 GLU 31 HG3 -0.03 0.10 0.14 -0.04 2.34 2.51 1psbA6 LEU 32 H -0.07 0.58 -0.08 -0.55 8.37 8.25 1psbA6 LEU 32 HA -0.14 0.04 0.28 -0.75 4.35 3.78 1psbA6 LEU 32 HB2 -0.07 0.04 -0.06 -0.04 1.64 1.50 1psbA6 LEU 32 HB3 -0.08 -0.02 -0.01 -0.04 1.64 1.50 1psbA6 LEU 32 HG -0.10 0.02 -0.04 -0.04 1.64 1.47 1psbA6 LEU 32 HD13 -0.15 0.00 -0.18 -0.04 0.93 0.56 1psbA6 LEU 32 HD23 -0.14 -0.01 -0.00 -0.04 0.89 0.70 1psbA6 LYS 33 H -0.07 0.59 -0.27 -0.55 8.42 8.11 1psbA6 LYS 33 HA -0.06 -0.02 0.36 -0.75 4.32 3.84 1psbA6 LYS 33 HB2 -0.04 -0.03 0.10 -0.04 1.87 1.86 1psbA6 LYS 33 HB3 -0.04 0.16 0.19 -0.04 1.79 2.06 1psbA6 LYS 33 HG2 -0.03 0.04 -0.23 -0.04 1.46 1.20 1psbA6 LYS 33 HG3 -0.03 -0.09 -0.06 -0.04 1.46 1.24 1psbA6 LYS 33 HD2 -0.02 -0.08 -0.03 -0.04 1.69 1.53 1psbA6 LYS 33 HD3 -0.01 0.02 0.02 -0.04 1.68 1.67 1psbA6 LYS 33 HE2 -0.01 0.00 0.03 -0.04 2.99 2.97 1psbA6 LYS 33 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 1psbA6 GLU 34 H -0.07 0.52 -0.07 -0.55 8.60 8.43 1psbA6 GLU 34 HA -0.05 -0.01 0.31 -0.75 4.29 3.78 1psbA6 GLU 34 HB2 0.03 -0.00 0.14 -0.04 2.09 2.22 1psbA6 GLU 34 HB3 0.03 0.06 0.19 -0.04 1.99 2.22 1psbA6 GLU 34 HG2 0.09 0.02 -0.23 -0.04 2.34 2.18 1psbA6 GLU 34 HG3 0.05 -0.04 0.03 -0.04 2.34 2.34 1psbA6 LEU 35 H -0.45 0.71 -0.10 -0.55 8.37 7.99 1psbA6 LEU 35 HA -0.85 -0.01 0.37 -0.75 4.35 3.11 1psbA6 LEU 35 HB2 -0.96 -0.00 0.06 -0.04 1.64 0.70 1psbA6 LEU 35 HB3 -0.32 0.09 0.13 -0.04 1.64 1.50 1psbA6 LEU 35 HG -0.15 -0.05 -0.07 -0.04 1.64 1.33 1psbA6 LEU 35 HD13 0.09 -0.01 -0.23 -0.04 0.93 0.74 1psbA6 LEU 35 HD23 -0.10 -0.00 -0.07 -0.04 0.89 0.67 1psbA6 ILE 36 H -0.15 0.68 -0.11 -0.55 8.25 8.12 1psbA6 ILE 36 HA -0.01 -0.02 0.37 -0.75 4.18 3.76 1psbA6 ILE 36 HB -0.05 0.06 0.14 -0.04 1.89 2.00 1psbA6 ILE 36 HG12 0.03 -0.04 -0.01 -0.04 1.49 1.43 1psbA6 ILE 36 HG13 -0.10 0.13 0.07 -0.04 1.21 1.26 1psbA6 ILE 36 HG23 0.07 -0.00 -0.14 -0.04 0.93 0.82 1psbA6 ILE 36 HD13 -0.23 -0.02 -0.06 -0.04 0.88 0.53 1psbA6 ASN 37 H -0.07 0.62 -0.03 -0.55 8.53 8.51 1psbA6 ASN 37 HA -0.01 0.03 0.24 -0.75 4.76 4.26 1psbA6 ASN 37 HB2 -0.03 0.09 0.11 -0.04 2.88 3.01 1psbA6 ASN 37 HB3 -0.01 -0.02 0.01 -0.04 2.79 2.72 1psbA6 ASN 37 HD21 -0.04 0.55 -0.06 -0.04 7.03 7.43 1psbA6 ASN 37 HD22 -0.02 -0.18 0.00 -0.04 7.74 7.50 1psbA6 ASN 38 H -0.08 0.67 -0.18 -0.55 8.53 8.40 1psbA6 ASN 38 HA -0.02 0.01 0.45 -0.75 4.76 4.45 1psbA6 ASN 38 HB2 0.01 -0.05 0.07 -0.04 2.88 2.87 1psbA6 ASN 38 HB3 -0.07 0.05 0.11 -0.04 2.79 2.84 1psbA6 ASN 38 HD21 0.31 -0.03 -0.07 -0.04 7.03 7.21 1psbA6 ASN 38 HD22 0.13 -0.03 -0.05 -0.04 7.74 7.76 1psbA6 GLU 39 H -0.08 0.68 0.08 -0.55 8.60 8.73 1psbA6 GLU 39 HA -0.08 0.08 0.58 -0.75 4.29 4.11 1psbA6 GLU 39 HB2 -0.04 0.10 0.11 -0.04 2.09 2.22 1psbA6 GLU 39 HB3 -0.05 -0.06 0.00 -0.04 1.99 1.84 1psbA6 GLU 39 HG2 -0.03 0.00 0.04 -0.04 2.34 2.31 1psbA6 GLU 39 HG3 0.03 -0.06 -0.00 -0.04 2.34 2.27 1psbA6 LEU 40 H -0.07 0.65 0.10 -0.55 8.37 8.50 1psbA6 LEU 40 HA -0.25 0.06 0.58 -0.75 4.35 3.98 1psbA6 LEU 40 HB2 0.03 0.10 0.18 -0.04 1.64 1.91 1psbA6 LEU 40 HB3 0.07 -0.10 0.18 -0.04 1.64 1.75 1psbA6 LEU 40 HG -0.13 -0.02 0.05 -0.04 1.64 1.50 1psbA6 LEU 40 HD13 -0.08 0.01 -0.14 -0.04 0.93 0.68 1psbA6 LEU 40 HD23 0.22 -0.01 -0.02 -0.04 0.89 1.04 1psbA6 SER 41 H -0.15 0.23 -0.70 -0.55 8.46 7.30 1psbA6 SER 41 HA 0.00 0.14 0.17 -0.75 4.49 4.05 1psbA6 SER 41 HB2 -0.18 -0.06 -0.04 -0.04 3.95 3.63 1psbA6 SER 41 HB3 0.01 -0.07 0.04 -0.04 3.93 3.87 1psbA6 HIS 42 H -0.22 0.07 -0.33 -0.55 8.41 7.39 1psbA6 HIS 42 HA 0.08 0.10 0.58 -0.75 4.63 4.64 1psbA6 HIS 42 HB2 0.23 -0.01 -0.03 -0.04 3.26 3.41 1psbA6 HIS 42 HB3 0.14 0.01 0.02 -0.04 3.20 3.33 1psbA6 HIS 42 HD2 0.08 -0.00 -0.01 -0.04 6.97 6.99 1psbA6 HIS 42 HE1 0.03 -0.01 -0.04 -0.04 7.75 7.70 1psbA6 PHE 43 H 0.26 0.07 -0.25 -0.55 8.34 7.87 1psbA6 PHE 43 HA -0.03 0.05 0.50 -0.75 4.62 4.38 1psbA6 PHE 43 HB2 -0.01 0.02 0.22 -0.04 3.15 3.34 1psbA6 PHE 43 HB3 -0.03 -0.03 0.02 -0.04 3.06 2.98 1psbA6 PHE 43 HD2 -0.00 -0.05 -0.12 -0.04 7.28 7.07 1psbA6 PHE 43 HE2 0.02 -0.01 -0.08 -0.04 7.38 7.26 1psbA6 PHE 43 HZ 0.01 -0.02 -0.03 -0.04 7.32 7.24 1psbA6 LEU 44 H 0.16 0.65 0.13 -0.55 8.37 8.76 1psbA6 LEU 44 HA 0.06 0.08 0.75 -0.75 4.35 4.48 1psbA6 LEU 44 HB2 0.11 -0.05 0.01 -0.04 1.64 1.67 1psbA6 LEU 44 HB3 0.07 0.11 -0.12 -0.04 1.64 1.66 1psbA6 LEU 44 HG 0.06 0.02 -0.00 -0.04 1.64 1.67 1psbA6 LEU 44 HD13 0.09 0.02 -0.22 -0.04 0.93 0.77 1psbA6 LEU 44 HD23 0.15 -0.02 -0.06 -0.04 0.89 0.92 1psbA6 GLU 45 H 0.04 0.06 0.07 -0.55 8.60 8.21 1psbA6 GLU 45 HA 0.04 0.19 0.56 -0.75 4.29 4.33 1psbA6 GLU 45 HB2 0.02 -0.02 0.04 -0.04 2.09 2.10 1psbA6 GLU 45 HB3 0.02 -0.04 0.09 -0.04 1.99 2.02 1psbA6 GLU 45 HG2 0.03 0.07 -0.01 -0.04 2.34 2.40 1psbA6 GLU 45 HG3 0.02 0.03 -0.01 -0.04 2.34 2.34 1psbA6 GLU 46 H 0.02 0.11 0.11 -0.55 8.60 8.30 1psbA6 GLU 46 HA 0.01 0.01 0.34 -0.75 4.29 3.90 1psbA6 GLU 46 HB2 0.02 0.09 0.12 -0.04 2.09 2.27 1psbA6 GLU 46 HB3 0.01 0.01 0.07 -0.04 1.99 2.04 1psbA6 GLU 46 HG2 0.01 -0.07 -0.29 -0.04 2.34 1.94 1psbA6 GLU 46 HG3 0.01 -0.03 0.03 -0.04 2.34 2.30 1psbA6 ILE 47 H 0.00 0.08 0.13 -0.55 8.25 7.92 1psbA6 ILE 47 HA 0.01 0.20 0.38 -0.75 4.18 4.02 1psbA6 ILE 47 HB -0.01 -0.07 -0.01 -0.04 1.89 1.76 1psbA6 ILE 47 HG12 0.02 0.10 -0.09 -0.04 1.49 1.48 1psbA6 ILE 47 HG13 0.01 0.03 -0.01 -0.04 1.21 1.19 1psbA6 ILE 47 HG23 0.00 -0.01 -0.17 -0.04 0.93 0.71 1psbA6 ILE 47 HD13 -0.01 -0.01 -0.06 -0.04 0.88 0.76 1psbA6 LYS 48 H -0.00 0.06 -0.02 -0.55 8.42 7.91 1psbA6 LYS 48 HA -0.00 0.03 0.33 -0.75 4.32 3.92 1psbA6 LYS 48 HB2 0.00 0.02 -0.17 -0.04 1.87 1.69 1psbA6 LYS 48 HB3 0.00 0.17 0.13 -0.04 1.79 2.05 1psbA6 LYS 48 HG2 0.00 -0.04 -0.14 -0.04 1.46 1.24 1psbA6 LYS 48 HG3 0.00 -0.02 -0.01 -0.04 1.46 1.39 1psbA6 LYS 48 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.61 1psbA6 LYS 48 HD3 0.00 0.02 -0.04 -0.04 1.68 1.62 1psbA6 LYS 48 HE2 0.01 0.06 -0.04 -0.04 2.99 2.98 1psbA6 LYS 48 HE3 0.00 -0.04 -0.00 -0.04 2.99 2.91 1psbA6 GLU 49 H 0.00 0.75 0.21 -0.55 8.60 9.02 1psbA6 GLU 49 HA -0.00 0.03 0.32 -0.75 4.29 3.88 1psbA6 GLU 49 HB2 0.00 0.07 0.20 -0.04 2.09 2.33 1psbA6 GLU 49 HB3 0.00 -0.09 0.07 -0.04 1.99 1.93 1psbA6 GLU 49 HG2 0.00 0.12 0.16 -0.04 2.34 2.58 1psbA6 GLU 49 HG3 0.00 0.04 0.08 -0.04 2.34 2.42 1psbA6 GLN 50 H -0.00 0.28 0.28 -0.55 8.47 8.48 1psbA6 GLN 50 HA -0.01 0.07 0.23 -0.75 4.36 3.89 1psbA6 GLN 50 HB2 -0.01 0.02 0.12 -0.04 2.15 2.23 1psbA6 GLN 50 HB3 -0.01 -0.03 0.07 -0.04 2.02 2.00 1psbA6 GLN 50 HG2 -0.01 -0.00 0.05 -0.04 2.40 2.40 1psbA6 GLN 50 HG3 -0.01 0.08 0.08 -0.04 2.39 2.50 1psbA6 GLN 50 HE21 -0.00 0.58 0.26 -0.04 6.97 7.76 1psbA6 GLN 50 HE22 -0.00 -0.02 0.06 -0.04 7.69 7.68 1psbA6 GLU 51 H -0.00 0.13 -0.25 -0.55 8.60 7.93 1psbA6 GLU 51 HA -0.01 0.05 0.33 -0.75 4.29 3.91 1psbA6 GLU 51 HB2 -0.00 0.01 0.08 -0.04 2.09 2.13 1psbA6 GLU 51 HB3 -0.00 0.05 -0.01 -0.04 1.99 1.99 1psbA6 GLU 51 HG2 -0.00 0.00 -0.04 -0.04 2.34 2.26 1psbA6 GLU 51 HG3 -0.00 0.00 0.04 -0.04 2.34 2.34 1psbA6 VAL 52 H -0.00 0.46 -0.36 -0.55 8.24 7.79 1psbA6 VAL 52 HA 0.00 0.06 0.47 -0.75 4.13 3.90 1psbA6 VAL 52 HB -0.00 0.13 0.06 -0.04 2.12 2.27 1psbA6 VAL 52 HG13 0.01 0.01 -0.05 -0.04 0.97 0.89 1psbA6 VAL 52 HG23 0.00 -0.01 0.04 -0.04 0.95 0.94 1psbA6 VAL 53 H -0.01 0.28 -0.19 -0.55 8.24 7.76 1psbA6 VAL 53 HA -0.04 0.06 0.36 -0.75 4.13 3.76 1psbA6 VAL 53 HB -0.05 -0.03 0.02 -0.04 2.12 2.01 1psbA6 VAL 53 HG13 -0.03 0.02 -0.06 -0.04 0.97 0.85 1psbA6 VAL 53 HG23 -0.03 -0.00 0.05 -0.04 0.95 0.93 1psbA6 ASP 54 H -0.02 0.54 -0.11 -0.55 8.40 8.27 1psbA6 ASP 54 HA -0.02 -0.03 0.40 -0.75 4.63 4.22 1psbA6 ASP 54 HB2 -0.01 0.14 0.15 -0.04 2.71 2.95 1psbA6 ASP 54 HB3 -0.01 -0.00 0.03 -0.04 2.70 2.68 1psbA6 LYS 55 H -0.01 0.60 -0.14 -0.55 8.42 8.31 1psbA6 LYS 55 HA -0.00 0.00 0.43 -0.75 4.32 4.00 1psbA6 LYS 55 HB2 0.00 0.01 0.11 -0.04 1.87 1.95 1psbA6 LYS 55 HB3 0.00 0.07 0.20 -0.04 1.79 2.01 1psbA6 LYS 55 HG2 0.01 -0.04 0.01 -0.04 1.46 1.39 1psbA6 LYS 55 HG3 0.01 -0.01 -0.01 -0.04 1.46 1.40 1psbA6 LYS 55 HD2 0.01 -0.01 -0.06 -0.04 1.69 1.59 1psbA6 LYS 55 HD3 0.01 0.02 -0.47 -0.04 1.68 1.20 1psbA6 LYS 55 HE2 0.01 -0.01 -0.06 -0.04 2.99 2.89 1psbA6 LYS 55 HE3 0.01 -0.00 -0.04 -0.04 2.99 2.92 1psbA6 VAL 56 H -0.01 0.73 -0.00 -0.55 8.24 8.40 1psbA6 VAL 56 HA 0.01 0.05 0.44 -0.75 4.13 3.88 1psbA6 VAL 56 HB 0.00 -0.02 0.05 -0.04 2.12 2.11 1psbA6 VAL 56 HG13 0.03 0.04 0.01 -0.04 0.97 1.01 1psbA6 VAL 56 HG23 -0.10 0.02 0.01 -0.04 0.95 0.84 1psbA6 MET 57 H -0.04 0.60 -0.19 -0.55 8.47 8.29 1psbA6 MET 57 HA -0.05 -0.03 0.48 -0.75 4.52 4.17 1psbA6 MET 57 HB2 -0.02 0.11 0.22 -0.04 2.15 2.41 1psbA6 MET 57 HB3 -0.02 0.08 0.07 -0.04 2.03 2.12 1psbA6 MET 57 HG2 -0.05 -0.07 0.04 -0.04 2.63 2.51 1psbA6 MET 57 HG3 -0.08 0.09 0.05 -0.04 2.56 2.58 1psbA6 MET 57 HE3 -0.02 -0.04 -0.05 -0.04 2.10 1.95 1psbA6 GLU 58 H -0.01 0.72 -0.01 -0.55 8.60 8.76 1psbA6 GLU 58 HA 0.00 -0.07 0.35 -0.75 4.29 3.82 1psbA6 GLU 58 HB2 0.00 -0.02 0.15 -0.04 2.09 2.18 1psbA6 GLU 58 HB3 0.00 0.12 0.23 -0.04 1.99 2.30 1psbA6 GLU 58 HG2 0.01 0.04 -0.18 -0.04 2.34 2.18 1psbA6 GLU 58 HG3 0.01 -0.05 0.05 -0.04 2.34 2.30 1psbA6 THR 59 H 0.01 0.63 -0.22 -0.55 8.28 8.14 1psbA6 THR 59 HA 0.02 -0.01 0.37 -0.75 4.39 4.01 1psbA6 THR 59 HB 0.03 0.17 0.16 -0.04 4.32 4.64 1psbA6 THR 59 HG23 0.04 -0.03 -0.03 -0.04 1.22 1.16 1psbA6 LEU 60 H 0.02 0.47 -0.31 -0.55 8.37 8.00 1psbA6 LEU 60 HA 0.04 0.09 0.67 -0.75 4.35 4.40 1psbA6 LEU 60 HB2 0.02 0.04 0.11 -0.04 1.64 1.76 1psbA6 LEU 60 HB3 0.05 -0.14 0.05 -0.04 1.64 1.56 1psbA6 LEU 60 HG 0.05 0.20 0.01 -0.04 1.64 1.86 1psbA6 LEU 60 HD13 -0.09 -0.04 -0.10 -0.04 0.93 0.67 1psbA6 LEU 60 HD23 0.15 0.00 -0.03 -0.04 0.89 0.97 1psbA6 ASP 61 H 0.02 0.70 0.08 -0.55 8.40 8.64 1psbA6 ASP 61 HA 0.03 -0.14 0.27 -0.75 4.63 4.03 1psbA6 ASP 61 HB2 0.01 0.16 -0.06 -0.04 2.71 2.78 1psbA6 ASP 61 HB3 0.01 0.19 0.20 -0.04 2.70 3.06 1psbA6 SER 62 H 0.03 0.63 0.63 -0.55 8.46 9.20 1psbA6 SER 62 HA 0.02 0.14 0.42 -0.75 4.49 4.31 1psbA6 SER 62 HB2 0.02 -0.12 0.11 -0.04 3.95 3.92 1psbA6 SER 62 HB3 0.02 0.02 0.11 -0.04 3.93 4.04 1psbA6 ASP 63 H 0.03 -0.02 -0.31 -0.55 8.40 7.55 1psbA6 ASP 63 HA 0.02 0.14 0.43 -0.75 4.63 4.47 1psbA6 ASP 63 HB2 0.03 -0.06 -0.06 -0.04 2.71 2.58 1psbA6 ASP 63 HB3 0.03 0.07 0.04 -0.04 2.70 2.80 1psbA6 GLY 64 H 0.02 0.49 -0.43 -0.55 8.43 7.96 1psbA6 GLY 64 HA2 0.01 0.06 0.30 -0.51 4.01 3.87 1psbA6 GLY 64 HA3 0.01 0.09 0.39 -0.51 4.01 3.99 1psbA6 ASP 65 H 0.02 0.01 -0.37 -0.55 8.40 7.51 1psbA6 ASP 65 HA 0.01 0.23 0.69 -0.75 4.63 4.81 1psbA6 ASP 65 HB2 0.02 0.17 -0.18 -0.04 2.71 2.69 1psbA6 ASP 65 HB3 0.03 0.05 -0.11 -0.04 2.70 2.62 1psbA6 GLY 66 H 0.01 0.10 -0.20 -0.55 8.43 7.79 1psbA6 GLY 66 HA2 0.00 0.05 0.30 -0.51 4.01 3.85 1psbA6 GLY 66 HA3 0.00 0.09 0.52 -0.51 4.01 4.11 1psbA6 GLU 67 H 0.01 0.68 -0.10 -0.55 8.60 8.64 1psbA6 GLU 67 HA 0.01 0.09 0.42 -0.75 4.29 4.05 1psbA6 GLU 67 HB2 0.01 -0.03 -0.39 -0.04 2.09 1.65 1psbA6 GLU 67 HB3 0.00 -0.09 0.02 -0.04 1.99 1.88 1psbA6 GLU 67 HG2 0.02 0.25 0.07 -0.04 2.34 2.63 1psbA6 GLU 67 HG3 0.03 -0.04 -0.11 -0.04 2.34 2.18 1psbA6 CYS 68 H 0.03 0.52 0.30 -0.55 8.50 8.80 1psbA6 CYS 68 HA 0.06 0.01 0.51 -0.75 4.58 4.40 1psbA6 CYS 68 HB2 0.04 0.03 0.20 -0.04 2.97 3.19 1psbA6 CYS 68 HB3 0.09 -0.01 -0.02 -0.04 2.97 2.98 1psbA6 ASP 69 H 0.09 0.08 0.21 -0.55 8.40 8.23 1psbA6 ASP 69 HA 0.21 0.24 0.54 -0.75 4.63 4.87 1psbA6 ASP 69 HB2 0.09 0.10 0.14 -0.04 2.71 3.00 1psbA6 ASP 69 HB3 0.09 -0.15 0.11 -0.04 2.70 2.71 1psbA6 PHE 70 H 0.29 0.79 0.37 -0.55 8.34 9.25 1psbA6 PHE 70 HA -0.50 0.06 0.40 -0.75 4.62 3.82 1psbA6 PHE 70 HB2 -0.46 0.17 0.17 -0.04 3.15 2.99 1psbA6 PHE 70 HB3 -0.14 -0.04 0.15 -0.04 3.06 3.00 1psbA6 PHE 70 HD2 -1.54 -0.00 -0.07 -0.04 7.28 5.63 1psbA6 PHE 70 HE2 -0.12 0.04 -0.09 -0.04 7.38 7.16 1psbA6 PHE 70 HZ 0.04 0.01 -0.08 -0.04 7.32 7.25 1psbA6 GLN 71 H 0.11 0.13 -0.19 -0.55 8.47 7.97 1psbA6 GLN 71 HA -0.06 0.10 0.39 -0.75 4.36 4.04 1psbA6 GLN 71 HB2 0.05 0.05 0.09 -0.04 2.15 2.30 1psbA6 GLN 71 HB3 0.05 -0.05 0.05 -0.04 2.02 2.03 1psbA6 GLN 71 HG2 0.02 0.04 -0.01 -0.04 2.40 2.41 1psbA6 GLN 71 HG3 0.01 0.02 -0.19 -0.04 2.39 2.19 1psbA6 GLN 71 HE21 -0.04 -0.11 0.18 -0.04 6.97 6.96 1psbA6 GLN 71 HE22 -0.03 0.04 0.02 -0.04 7.69 7.69 1psbA6 GLU 72 H 0.07 0.21 -0.30 -0.55 8.60 8.04 1psbA6 GLU 72 HA 0.04 0.13 0.50 -0.75 4.29 4.20 1psbA6 GLU 72 HB2 0.09 0.03 0.03 -0.04 2.09 2.20 1psbA6 GLU 72 HB3 0.05 0.09 -0.04 -0.04 1.99 2.05 1psbA6 GLU 72 HG2 0.07 -0.14 0.13 -0.04 2.34 2.36 1psbA6 GLU 72 HG3 0.05 -0.10 0.07 -0.04 2.34 2.32 1psbA6 PHE 73 H 0.19 0.57 -0.13 -0.55 8.34 8.41 1psbA6 PHE 73 HA 0.04 0.02 0.44 -0.75 4.62 4.36 1psbA6 PHE 73 HB2 0.21 -0.02 0.00 -0.04 3.15 3.31 1psbA6 PHE 73 HB3 -0.12 0.09 0.13 -0.04 3.06 3.12 1psbA6 PHE 73 HD2 -0.44 0.03 -0.03 -0.04 7.28 6.80 1psbA6 PHE 73 HE2 0.06 0.00 -0.09 -0.04 7.38 7.31 1psbA6 PHE 73 HZ 0.20 0.03 -0.03 -0.04 7.32 7.48 1psbA6 MET 74 H -0.18 0.69 -0.13 -0.55 8.47 8.30 1psbA6 MET 74 HA -0.42 -0.01 0.38 -0.75 4.52 3.71 1psbA6 MET 74 HB2 -0.20 0.10 0.18 -0.04 2.15 2.18 1psbA6 MET 74 HB3 -0.18 -0.03 0.00 -0.04 2.03 1.78 1psbA6 MET 74 HG2 -0.71 -0.05 0.00 -0.04 2.63 1.84 1psbA6 MET 74 HG3 -0.85 0.03 -0.07 -0.04 2.56 1.63 1psbA6 MET 74 HE3 -0.09 -0.01 -0.02 -0.04 2.10 1.94 1psbA6 ALA 75 H -0.06 0.56 -0.15 -0.55 8.40 8.20 1psbA6 ALA 75 HA -0.05 -0.01 0.47 -0.75 4.34 4.00 1psbA6 ALA 75 HB3 0.01 0.03 0.17 -0.04 1.41 1.58 1psbA6 PHE 76 H 0.10 0.61 -0.15 -0.55 8.34 8.34 1psbA6 PHE 76 HA -0.05 0.01 0.44 -0.75 4.62 4.26 1psbA6 PHE 76 HB2 -0.02 0.01 0.10 -0.04 3.15 3.19 1psbA6 PHE 76 HB3 -0.09 0.13 0.23 -0.04 3.06 3.28 1psbA6 PHE 76 HD2 -0.08 0.04 -0.04 -0.04 7.28 7.15 1psbA6 PHE 76 HE2 -0.01 -0.00 -0.06 -0.04 7.38 7.28 1psbA6 PHE 76 HZ 0.02 0.01 -0.05 -0.04 7.32 7.25 1psbA6 VAL 77 H -0.12 0.74 -0.01 -0.55 8.24 8.29 1psbA6 VAL 77 HA -0.27 -0.03 0.35 -0.75 4.13 3.42 1psbA6 VAL 77 HB -0.37 0.11 0.18 -0.04 2.12 1.99 1psbA6 VAL 77 HG13 -0.18 -0.02 -0.10 -0.04 0.97 0.62 1psbA6 VAL 77 HG23 -0.70 0.00 -0.02 -0.04 0.95 0.20 1psbA6 ALA 78 H -0.14 0.68 -0.25 -0.55 8.40 8.14 1psbA6 ALA 78 HA -0.09 -0.03 0.36 -0.75 4.34 3.82 1psbA6 ALA 78 HB3 -0.08 0.04 0.14 -0.04 1.41 1.47 1psbA6 MET 79 H -0.12 0.53 -0.00 -0.55 8.47 8.33 1psbA6 MET 79 HA -0.08 0.00 0.37 -0.75 4.52 4.06 1psbA6 MET 79 HB2 -0.08 -0.03 0.05 -0.04 2.15 2.05 1psbA6 MET 79 HB3 -0.06 -0.01 0.11 -0.04 2.03 2.03 1psbA6 MET 79 HG2 -0.08 0.23 0.20 -0.04 2.63 2.95 1psbA6 MET 79 HG3 -0.19 0.03 0.13 -0.04 2.56 2.48 1psbA6 MET 79 HE3 0.11 -0.00 -0.05 -0.04 2.10 2.11 1psbA6 ILE 80 H -0.30 0.66 -0.06 -0.55 8.25 8.00 1psbA6 ILE 80 HA -0.18 0.01 0.46 -0.75 4.18 3.72 1psbA6 ILE 80 HB -0.36 0.09 0.13 -0.04 1.89 1.70 1psbA6 ILE 80 HG12 -0.82 0.04 0.06 -0.04 1.49 0.72 1psbA6 ILE 80 HG13 -1.87 -0.07 -0.11 -0.04 1.21 -0.88 1psbA6 ILE 80 HG23 0.08 -0.01 -0.09 -0.04 0.93 0.86 1psbA6 ILE 80 HD13 -0.30 -0.01 -0.02 -0.04 0.88 0.51 1psbA6 THR 81 H -0.10 0.73 -0.13 -0.55 8.28 8.24 1psbA6 THR 81 HA 0.09 -0.03 0.41 -0.75 4.39 4.11 1psbA6 THR 81 HB -0.05 0.15 0.20 -0.04 4.32 4.59 1psbA6 THR 81 HG23 0.02 -0.03 -0.05 -0.04 1.22 1.11 1psbA6 THR 82 H -0.06 0.71 -0.01 -0.55 8.28 8.37 1psbA6 THR 82 HA -0.05 -0.04 0.50 -0.75 4.39 4.04 1psbA6 THR 82 HB -0.06 0.14 0.21 -0.04 4.32 4.57 1psbA6 THR 82 HG23 -0.05 -0.02 -0.04 -0.04 1.22 1.07 1psbA6 ALA 83 H -0.05 0.65 -0.12 -0.55 8.40 8.33 1psbA6 ALA 83 HA 0.01 -0.02 0.46 -0.75 4.34 4.03 1psbA6 ALA 83 HB3 -0.07 0.03 0.14 -0.04 1.41 1.46 1psbA6 CYS 84 H -0.05 0.61 -0.07 -0.55 8.50 8.44 1psbA6 CYS 84 HA 0.04 0.01 0.41 -0.75 4.58 4.29 1psbA6 CYS 84 HB2 -0.49 -0.00 0.10 -0.04 2.97 2.54 1psbA6 CYS 84 HB3 0.03 0.07 0.18 -0.04 2.97 3.22 1psbA6 HIS 85 H 0.15 0.76 -0.05 -0.55 8.41 8.72 1psbA6 HIS 85 HA 0.06 -0.03 0.41 -0.75 4.63 4.32 1psbA6 HIS 85 HB2 0.01 -0.01 0.10 -0.04 3.26 3.32 1psbA6 HIS 85 HB3 0.02 0.14 0.24 -0.04 3.20 3.55 1psbA6 HIS 85 HD2 0.01 -0.02 -0.01 -0.04 6.97 6.91 1psbA6 HIS 85 HE1 0.03 -0.02 -0.05 -0.04 7.75 7.67 1psbA6 GLU 86 H 0.21 0.73 -0.01 -0.55 8.60 8.99 1psbA6 GLU 86 HA 0.16 -0.06 0.41 -0.75 4.29 4.04 1psbA6 GLU 86 HB2 0.10 0.13 0.21 -0.04 2.09 2.48 1psbA6 GLU 86 HB3 0.08 -0.03 0.04 -0.04 1.99 2.04 1psbA6 GLU 86 HG2 0.11 -0.07 0.06 -0.04 2.34 2.40 1psbA6 GLU 86 HG3 0.13 0.11 0.09 -0.04 2.34 2.63 1psbA6 PHE 87 H 0.22 0.63 -0.15 -0.55 8.34 8.49 1psbA6 PHE 87 HA 0.02 0.02 0.32 -0.75 4.62 4.23 1psbA6 PHE 87 HB2 -0.03 -0.07 0.08 -0.04 3.15 3.09 1psbA6 PHE 87 HB3 -0.03 0.13 0.22 -0.04 3.06 3.34 1psbA6 PHE 87 HD2 -0.03 0.01 0.02 -0.04 7.28 7.24 1psbA6 PHE 87 HE2 0.02 -0.04 -0.04 -0.04 7.38 7.28 1psbA6 PHE 87 HZ 0.04 -0.04 -0.04 -0.04 7.32 7.23 1psbA6 PHE 88 H 0.07 0.69 -0.06 -0.55 8.34 8.49 1psbA6 PHE 88 HA -0.78 -0.01 0.28 -0.75 4.62 3.35 1psbA6 PHE 88 HB2 -0.25 0.01 0.10 -0.04 3.15 2.96 1psbA6 PHE 88 HB3 -0.18 0.04 0.13 -0.04 3.06 3.02 1psbA6 PHE 88 HD2 -0.20 0.02 -0.08 -0.04 7.28 6.97 1psbA6 PHE 88 HE2 -0.07 -0.04 -0.02 -0.04 7.38 7.22 1psbA6 PHE 88 HZ -0.05 -0.04 -0.01 -0.04 7.32 7.18 1psbA6 GLU 89 H -0.04 0.63 -0.20 -0.55 8.60 8.44 1psbA6 GLU 89 HA -0.16 -0.02 0.51 -0.75 4.29 3.87 1psbA6 GLU 89 HB2 -0.31 -0.03 0.08 -0.04 2.09 1.80 1psbA6 GLU 89 HB3 -0.06 0.04 0.18 -0.04 1.99 2.11 1psbA6 GLU 89 HG2 -0.01 -0.01 -0.17 -0.04 2.34 2.12 1psbA6 GLU 89 HG3 -0.08 -0.05 0.01 -0.04 2.34 2.17 1psbA6 HIS 90 H 0.05 0.69 0.07 -0.55 8.41 8.68 1psbA6 HIS 90 HA -0.07 0.01 0.48 -0.75 4.63 4.30 1psbA6 HIS 90 HB2 -0.01 -0.08 0.12 -0.04 3.26 3.24 1psbA6 HIS 90 HB3 -0.00 0.10 0.22 -0.04 3.20 3.47 1psbA6 HIS 90 HD2 -0.02 -0.02 0.00 -0.04 6.97 6.89 1psbA6 HIS 90 HE1 -0.01 -0.02 -0.00 -0.04 7.75 7.67 1psbA6 GLU 91 H -0.22 0.54 -0.11 -0.55 8.60 8.27 1psbA6 GLU 91 HA -0.15 0.18 0.15 -0.75 4.29 3.73 1psbA6 GLU 91 HB2 -0.21 -0.06 0.10 -0.04 2.09 1.88 1psbA6 GLU 91 HB3 -0.18 -0.07 0.06 -0.04 1.99 1.76 1psbA6 GLU 91 HG2 -0.39 0.07 -0.05 -0.04 2.34 1.92 1psbA6 GLU 91 HG3 -0.33 0.24 -0.02 -0.04 2.34 2.19