============================================================================= 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 -9.207 7.497 -2.122 -99.200 -91.000 HIS 15 0.900 -8.550 14.350 -6.311 -99.200 -91.000 TYR 17 0.840 -14.149 5.489 -9.251 -99.200 -91.000 HIS 25 0.900 -6.982 11.488 2.838 -99.200 -91.000 HIS 42 0.900 -11.268 -9.093 -14.546 -99.200 -91.000 PHE 43 1.000 -6.030 -8.640 -8.710 -99.200 -91.000 PHE 70 1.000 -4.519 7.416 -1.486 -99.200 -91.000 PHE 73 1.000 -7.747 2.993 -2.951 -99.200 -91.000 PHE 76 1.000 -10.245 -3.742 -0.370 -99.200 -91.000 HIS 85 0.900 4.155 -11.708 -4.432 -99.200 -91.000 PHE 87 1.000 -5.603 -17.748 -5.728 -99.200 -91.000 PHE 88 1.000 0.801 -15.482 -11.469 -99.200 -91.000 HIS 90 0.900 3.042 -19.759 -2.190 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1psbA9 SER 1 HA 0.01 0.04 0.19 -0.75 4.49 3.97 1psbA9 SER 1 HB2 0.01 -0.09 -0.02 -0.04 3.95 3.81 1psbA9 SER 1 HB3 0.01 -0.02 0.10 -0.04 3.93 3.97 1psbA9 GLU 2 H 0.01 0.19 0.10 -0.55 8.60 8.36 1psbA9 GLU 2 HA 0.01 0.09 0.26 -0.75 4.29 3.89 1psbA9 GLU 2 HB2 0.01 -0.03 0.13 -0.04 2.09 2.17 1psbA9 GLU 2 HB3 0.01 0.06 0.06 -0.04 1.99 2.07 1psbA9 GLU 2 HG2 0.01 0.07 0.06 -0.04 2.34 2.43 1psbA9 GLU 2 HG3 0.01 0.02 0.09 -0.04 2.34 2.42 1psbA9 LEU 3 H 0.01 0.13 -0.10 -0.55 8.37 7.86 1psbA9 LEU 3 HA 0.01 0.07 0.37 -0.75 4.35 4.05 1psbA9 LEU 3 HB2 0.01 0.03 0.04 -0.04 1.64 1.68 1psbA9 LEU 3 HB3 0.01 0.03 0.04 -0.04 1.64 1.69 1psbA9 LEU 3 HG 0.01 -0.04 0.06 -0.04 1.64 1.63 1psbA9 LEU 3 HD13 0.01 0.02 0.00 -0.04 0.93 0.93 1psbA9 LEU 3 HD23 0.01 0.01 -0.02 -0.04 0.89 0.85 1psbA9 GLU 4 H 0.01 0.33 -0.28 -0.55 8.60 8.12 1psbA9 GLU 4 HA 0.02 0.01 0.43 -0.75 4.29 3.99 1psbA9 GLU 4 HB2 0.01 0.29 0.14 -0.04 2.09 2.49 1psbA9 GLU 4 HB3 0.01 -0.04 0.05 -0.04 1.99 1.97 1psbA9 GLU 4 HG2 0.01 -0.04 0.02 -0.04 2.34 2.30 1psbA9 GLU 4 HG3 0.01 -0.11 0.03 -0.04 2.34 2.23 1psbA9 LYS 5 H 0.01 0.46 -0.18 -0.55 8.42 8.16 1psbA9 LYS 5 HA 0.02 0.02 0.43 -0.75 4.32 4.03 1psbA9 LYS 5 HB2 0.01 0.09 0.13 -0.04 1.87 2.06 1psbA9 LYS 5 HB3 0.01 -0.02 0.02 -0.04 1.79 1.76 1psbA9 LYS 5 HG2 0.01 0.19 -0.12 -0.04 1.46 1.50 1psbA9 LYS 5 HG3 0.01 -0.03 -0.05 -0.04 1.46 1.35 1psbA9 LYS 5 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 1psbA9 LYS 5 HD3 0.01 -0.05 -0.10 -0.04 1.68 1.50 1psbA9 LYS 5 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 1psbA9 LYS 5 HE3 0.01 0.10 -0.04 -0.04 2.99 3.02 1psbA9 ALA 6 H 0.02 0.64 0.01 -0.55 8.40 8.52 1psbA9 ALA 6 HA 0.02 0.01 0.40 -0.75 4.34 4.02 1psbA9 ALA 6 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 1psbA9 VAL 7 H 0.03 0.68 -0.16 -0.55 8.24 8.24 1psbA9 VAL 7 HA 0.07 -0.02 0.44 -0.75 4.13 3.86 1psbA9 VAL 7 HB 0.04 0.12 0.25 -0.04 2.12 2.49 1psbA9 VAL 7 HG13 0.06 -0.02 -0.07 -0.04 0.97 0.90 1psbA9 VAL 7 HG23 0.03 -0.01 0.03 -0.04 0.95 0.96 1psbA9 VAL 8 H 0.04 0.76 0.04 -0.55 8.24 8.53 1psbA9 VAL 8 HA 0.04 -0.03 0.45 -0.75 4.13 3.84 1psbA9 VAL 8 HB 0.02 -0.06 0.10 -0.04 2.12 2.14 1psbA9 VAL 8 HG13 0.02 0.03 0.06 -0.04 0.97 1.03 1psbA9 VAL 8 HG23 0.02 0.04 0.07 -0.04 0.95 1.04 1psbA9 ALA 9 H 0.05 0.66 -0.21 -0.55 8.40 8.35 1psbA9 ALA 9 HA 0.06 -0.03 0.51 -0.75 4.34 4.13 1psbA9 ALA 9 HB3 0.05 0.03 0.12 -0.04 1.41 1.56 1psbA9 LEU 10 H 0.11 0.66 -0.02 -0.55 8.37 8.57 1psbA9 LEU 10 HA 0.25 -0.02 0.42 -0.75 4.35 4.24 1psbA9 LEU 10 HB2 0.17 0.15 0.25 -0.04 1.64 2.16 1psbA9 LEU 10 HB3 0.37 -0.06 -0.02 -0.04 1.64 1.88 1psbA9 LEU 10 HG 0.23 -0.05 0.03 -0.04 1.64 1.81 1psbA9 LEU 10 HD13 0.05 -0.00 -0.01 -0.04 0.93 0.92 1psbA9 LEU 10 HD23 -0.02 -0.02 -0.02 -0.04 0.89 0.80 1psbA9 ILE 11 H 0.17 0.68 -0.05 -0.55 8.25 8.49 1psbA9 ILE 11 HA -0.02 -0.03 0.38 -0.75 4.18 3.75 1psbA9 ILE 11 HB 0.02 0.09 0.20 -0.04 1.89 2.16 1psbA9 ILE 11 HG12 0.01 -0.07 0.03 -0.04 1.49 1.42 1psbA9 ILE 11 HG13 0.17 0.17 0.05 -0.04 1.21 1.56 1psbA9 ILE 11 HG23 -0.15 -0.02 -0.08 -0.04 0.93 0.63 1psbA9 ILE 11 HD13 0.03 -0.02 -0.05 -0.04 0.88 0.80 1psbA9 ASP 12 H 0.07 0.76 -0.06 -0.55 8.40 8.62 1psbA9 ASP 12 HA 0.06 -0.03 0.33 -0.75 4.63 4.24 1psbA9 ASP 12 HB2 0.03 0.00 0.12 -0.04 2.71 2.82 1psbA9 ASP 12 HB3 0.06 0.07 0.20 -0.04 2.70 2.99 1psbA9 VAL 13 H 0.11 0.75 0.03 -0.55 8.24 8.58 1psbA9 VAL 13 HA 0.15 -0.02 0.35 -0.75 4.13 3.86 1psbA9 VAL 13 HB 0.11 0.11 0.15 -0.04 2.12 2.45 1psbA9 VAL 13 HG13 -0.06 -0.02 -0.09 -0.04 0.97 0.76 1psbA9 VAL 13 HG23 0.09 -0.01 0.05 -0.04 0.95 1.05 1psbA9 PHE 14 H 0.18 0.64 -0.15 -0.55 8.34 8.45 1psbA9 PHE 14 HA -0.33 -0.06 0.40 -0.75 4.62 3.87 1psbA9 PHE 14 HB2 -0.54 -0.01 0.12 -0.04 3.15 2.68 1psbA9 PHE 14 HB3 -0.09 0.16 0.19 -0.04 3.06 3.28 1psbA9 PHE 14 HD2 -1.01 0.06 -0.09 -0.04 7.28 6.20 1psbA9 PHE 14 HE2 -0.17 0.01 -0.10 -0.04 7.38 7.08 1psbA9 PHE 14 HZ -0.09 0.04 -0.29 -0.04 7.32 6.94 1psbA9 HIS 15 H 0.24 0.71 -0.04 -0.55 8.41 8.77 1psbA9 HIS 15 HA -0.01 0.11 0.39 -0.75 4.63 4.37 1psbA9 HIS 15 HB2 -0.00 0.05 0.16 -0.04 3.26 3.43 1psbA9 HIS 15 HB3 0.01 0.06 0.22 -0.04 3.20 3.45 1psbA9 HIS 15 HD2 0.01 0.04 0.03 -0.04 6.97 7.00 1psbA9 HIS 15 HE1 -0.01 -0.01 -0.03 -0.04 7.75 7.66 1psbA9 GLN 16 H 0.13 0.77 -0.02 -0.55 8.47 8.81 1psbA9 GLN 16 HA -0.06 -0.02 0.34 -0.75 4.36 3.87 1psbA9 GLN 16 HB2 0.13 0.08 0.05 -0.04 2.15 2.38 1psbA9 GLN 16 HB3 0.00 -0.05 0.03 -0.04 2.02 1.96 1psbA9 GLN 16 HG2 0.13 0.19 0.05 -0.04 2.40 2.73 1psbA9 GLN 16 HG3 0.07 -0.05 -0.02 -0.04 2.39 2.35 1psbA9 GLN 16 HE21 0.01 0.00 0.01 -0.04 6.97 6.95 1psbA9 GLN 16 HE22 0.05 -0.02 -0.02 -0.04 7.69 7.66 1psbA9 TYR 17 H 0.14 0.48 -0.29 -0.55 8.29 8.06 1psbA9 TYR 17 HA -0.14 0.04 0.72 -0.75 4.56 4.43 1psbA9 TYR 17 HB2 -0.26 0.17 0.19 -0.04 3.06 3.11 1psbA9 TYR 17 HB3 -0.20 -0.14 -0.01 -0.04 2.98 2.59 1psbA9 TYR 17 HD2 -0.07 0.04 0.02 -0.04 7.15 7.10 1psbA9 TYR 17 HE2 -0.01 -0.04 -0.16 -0.04 6.85 6.60 1psbA9 SER 18 H -0.38 0.79 0.11 -0.55 8.46 8.44 1psbA9 SER 18 HA -0.29 -0.08 0.27 -0.75 4.49 3.63 1psbA9 SER 18 HB2 -0.45 0.17 0.03 -0.04 3.95 3.66 1psbA9 SER 18 HB3 -0.40 -0.03 -0.30 -0.04 3.93 3.17 1psbA9 GLY 19 H -0.27 0.67 -0.28 -0.55 8.43 8.00 1psbA9 GLY 19 HA2 -0.17 -0.17 0.05 -0.51 4.01 3.21 1psbA9 GLY 19 HA3 -0.24 0.06 0.17 -0.51 4.01 3.48 1psbA9 ARG 20 H -0.13 0.52 -0.58 -0.55 8.46 7.71 1psbA9 ARG 20 HA -0.08 0.03 0.43 -0.75 4.34 3.96 1psbA9 ARG 20 HB2 -0.10 0.00 0.15 -0.04 1.90 1.91 1psbA9 ARG 20 HB3 -0.09 -0.09 0.06 -0.04 1.80 1.63 1psbA9 ARG 20 HG2 -0.12 -0.08 -0.01 -0.04 1.67 1.42 1psbA9 ARG 20 HG3 -0.14 0.23 0.24 -0.04 1.67 1.95 1psbA9 ARG 20 HD2 -0.12 -0.08 0.03 -0.04 3.22 3.01 1psbA9 ARG 20 HD3 -0.16 0.01 0.05 -0.04 3.22 3.09 1psbA9 GLU 21 H -0.09 0.35 -0.01 -0.55 8.60 8.30 1psbA9 GLU 21 HA -0.05 0.13 0.55 -0.75 4.29 4.16 1psbA9 GLU 21 HB2 -0.04 -0.17 0.08 -0.04 2.09 1.92 1psbA9 GLU 21 HB3 -0.03 -0.04 0.06 -0.04 1.99 1.93 1psbA9 GLU 21 HG2 -0.04 0.17 0.05 -0.04 2.34 2.48 1psbA9 GLU 21 HG3 -0.05 -0.03 -0.48 -0.04 2.34 1.74 1psbA9 GLY 22 H -0.03 0.24 0.00 -0.55 8.43 8.09 1psbA9 GLY 22 HA2 -0.02 -0.06 0.35 -0.51 4.01 3.77 1psbA9 GLY 22 HA3 -0.04 0.19 0.73 -0.51 4.01 4.39 1psbA9 ASP 23 H -0.05 0.88 0.19 -0.55 8.40 8.87 1psbA9 ASP 23 HA -0.02 0.12 0.29 -0.75 4.63 4.26 1psbA9 ASP 23 HB2 0.03 0.22 0.08 -0.04 2.71 3.01 1psbA9 ASP 23 HB3 0.07 -0.10 -0.16 -0.04 2.70 2.47 1psbA9 LYS 24 H -0.01 0.18 0.06 -0.55 8.42 8.10 1psbA9 LYS 24 HA -0.21 0.14 0.31 -0.75 4.32 3.81 1psbA9 LYS 24 HB2 0.14 0.03 0.04 -0.04 1.87 2.04 1psbA9 LYS 24 HB3 -0.06 0.06 0.12 -0.04 1.79 1.87 1psbA9 LYS 24 HG2 0.05 0.01 0.09 -0.04 1.46 1.57 1psbA9 LYS 24 HG3 0.12 -0.09 -0.01 -0.04 1.46 1.45 1psbA9 LYS 24 HD2 0.07 0.00 -0.00 -0.04 1.69 1.72 1psbA9 LYS 24 HD3 0.15 0.01 -0.04 -0.04 1.68 1.76 1psbA9 LYS 24 HE2 0.20 0.02 0.01 -0.04 2.99 3.19 1psbA9 LYS 24 HE3 0.06 0.01 0.02 -0.04 2.99 3.05 1psbA9 HIS 25 H 0.18 0.03 -0.41 -0.55 8.41 7.66 1psbA9 HIS 25 HA 0.29 0.14 0.53 -0.75 4.63 4.84 1psbA9 HIS 25 HB2 0.09 0.03 -0.00 -0.04 3.26 3.33 1psbA9 HIS 25 HB3 0.10 0.03 -0.05 -0.04 3.20 3.24 1psbA9 HIS 25 HD2 0.11 0.05 -0.02 -0.04 6.97 7.07 1psbA9 HIS 25 HE1 0.15 0.04 0.06 -0.04 7.75 7.95 1psbA9 LYS 26 H 0.06 0.67 -0.33 -0.55 8.42 8.27 1psbA9 LYS 26 HA 0.18 0.21 0.73 -0.75 4.32 4.69 1psbA9 LYS 26 HB2 0.06 -0.04 -0.24 -0.04 1.87 1.61 1psbA9 LYS 26 HB3 0.08 0.03 -0.48 -0.04 1.79 1.38 1psbA9 LYS 26 HG2 0.21 0.02 -0.39 -0.04 1.46 1.26 1psbA9 LYS 26 HG3 0.22 -0.17 -0.52 -0.04 1.46 0.95 1psbA9 LYS 26 HD2 0.16 -0.00 -0.15 -0.04 1.69 1.66 1psbA9 LYS 26 HD3 0.09 0.03 -0.19 -0.04 1.68 1.57 1psbA9 LYS 26 HE2 0.07 0.02 -0.11 -0.04 2.99 2.94 1psbA9 LYS 26 HE3 0.06 -0.01 -0.21 -0.04 2.99 2.79 1psbA9 LEU 27 H 0.03 0.74 0.20 -0.55 8.37 8.80 1psbA9 LEU 27 HA -0.19 0.20 0.74 -0.75 4.35 4.35 1psbA9 LEU 27 HB2 -0.03 0.01 0.21 -0.04 1.64 1.79 1psbA9 LEU 27 HB3 -0.10 -0.08 -0.05 -0.04 1.64 1.37 1psbA9 LEU 27 HG -0.81 0.02 -0.05 -0.04 1.64 0.77 1psbA9 LEU 27 HD13 -0.08 -0.01 -0.03 -0.04 0.93 0.77 1psbA9 LEU 27 HD23 -0.37 0.02 -0.14 -0.04 0.89 0.36 1psbA9 LYS 28 H -0.07 0.75 0.40 -0.55 8.42 8.95 1psbA9 LYS 28 HA -0.02 0.11 0.73 -0.75 4.32 4.38 1psbA9 LYS 28 HB2 -0.03 0.09 -0.18 -0.04 1.87 1.71 1psbA9 LYS 28 HB3 -0.03 0.00 -0.05 -0.04 1.79 1.67 1psbA9 LYS 28 HG2 -0.02 -0.12 -0.01 -0.04 1.46 1.27 1psbA9 LYS 28 HG3 -0.01 -0.06 0.13 -0.04 1.46 1.48 1psbA9 LYS 28 HD2 -0.01 0.06 0.02 -0.04 1.69 1.71 1psbA9 LYS 28 HD3 -0.02 0.03 -0.01 -0.04 1.68 1.63 1psbA9 LYS 28 HE2 -0.01 0.07 0.02 -0.04 2.99 3.03 1psbA9 LYS 28 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.93 1psbA9 LYS 29 H -0.01 0.24 0.10 -0.55 8.42 8.19 1psbA9 LYS 29 HA -0.02 0.05 0.23 -0.75 4.32 3.82 1psbA9 LYS 29 HB2 -0.01 0.01 -0.03 -0.04 1.87 1.79 1psbA9 LYS 29 HB3 -0.01 0.09 0.01 -0.04 1.79 1.84 1psbA9 LYS 29 HG2 -0.01 0.07 0.01 -0.04 1.46 1.49 1psbA9 LYS 29 HG3 -0.01 -0.03 0.09 -0.04 1.46 1.47 1psbA9 LYS 29 HD2 -0.01 -0.08 -0.06 -0.04 1.69 1.49 1psbA9 LYS 29 HD3 -0.01 0.02 -0.11 -0.04 1.68 1.54 1psbA9 LYS 29 HE2 -0.00 0.03 -0.02 -0.04 2.99 2.96 1psbA9 LYS 29 HE3 -0.01 0.01 0.00 -0.04 2.99 2.95 1psbA9 SER 30 H -0.02 0.07 -0.42 -0.55 8.46 7.55 1psbA9 SER 30 HA -0.01 0.07 0.44 -0.75 4.49 4.25 1psbA9 SER 30 HB2 -0.02 0.10 -0.04 -0.04 3.95 3.95 1psbA9 SER 30 HB3 -0.02 0.04 0.06 -0.04 3.93 3.97 1psbA9 GLU 31 H -0.02 0.30 -0.18 -0.55 8.60 8.15 1psbA9 GLU 31 HA 0.06 0.09 0.45 -0.75 4.29 4.14 1psbA9 GLU 31 HB2 -0.06 -0.01 0.12 -0.04 2.09 2.10 1psbA9 GLU 31 HB3 0.04 0.01 -0.03 -0.04 1.99 1.97 1psbA9 GLU 31 HG2 -0.04 -0.12 0.16 -0.04 2.34 2.30 1psbA9 GLU 31 HG3 -0.07 0.16 0.15 -0.04 2.34 2.54 1psbA9 LEU 32 H -0.03 0.61 -0.08 -0.55 8.37 8.33 1psbA9 LEU 32 HA -0.04 0.05 0.24 -0.75 4.35 3.85 1psbA9 LEU 32 HB2 -0.04 0.04 -0.22 -0.04 1.64 1.39 1psbA9 LEU 32 HB3 -0.04 0.01 -0.08 -0.04 1.64 1.49 1psbA9 LEU 32 HG -0.02 0.00 -0.02 -0.04 1.64 1.57 1psbA9 LEU 32 HD13 -0.07 0.02 -0.06 -0.04 0.93 0.79 1psbA9 LEU 32 HD23 -0.12 -0.00 -0.04 -0.04 0.89 0.69 1psbA9 LYS 33 H -0.00 0.58 -0.33 -0.55 8.42 8.11 1psbA9 LYS 33 HA 0.00 -0.01 0.37 -0.75 4.32 3.92 1psbA9 LYS 33 HB2 -0.00 0.03 0.11 -0.04 1.87 1.97 1psbA9 LYS 33 HB3 0.01 0.16 0.16 -0.04 1.79 2.08 1psbA9 LYS 33 HG2 0.01 0.00 -0.19 -0.04 1.46 1.24 1psbA9 LYS 33 HG3 0.01 -0.09 -0.04 -0.04 1.46 1.30 1psbA9 LYS 33 HD2 0.00 -0.03 -0.03 -0.04 1.69 1.58 1psbA9 LYS 33 HD3 0.00 0.05 -0.01 -0.04 1.68 1.69 1psbA9 LYS 33 HE2 0.01 -0.04 -0.04 -0.04 2.99 2.87 1psbA9 LYS 33 HE3 0.01 -0.09 -0.25 -0.04 2.99 2.61 1psbA9 GLU 34 H 0.05 0.39 -0.10 -0.55 8.60 8.39 1psbA9 GLU 34 HA 0.06 -0.02 0.37 -0.75 4.29 3.95 1psbA9 GLU 34 HB2 0.09 -0.01 0.06 -0.04 2.09 2.20 1psbA9 GLU 34 HB3 0.04 -0.01 0.12 -0.04 1.99 2.09 1psbA9 GLU 34 HG2 0.08 0.18 0.28 -0.04 2.34 2.84 1psbA9 GLU 34 HG3 0.26 0.03 0.05 -0.04 2.34 2.63 1psbA9 LEU 35 H 0.11 0.68 -0.18 -0.55 8.37 8.42 1psbA9 LEU 35 HA -0.25 0.01 0.40 -0.75 4.35 3.76 1psbA9 LEU 35 HB2 -0.27 0.03 0.02 -0.04 1.64 1.38 1psbA9 LEU 35 HB3 -0.07 0.08 0.13 -0.04 1.64 1.75 1psbA9 LEU 35 HG -0.14 -0.05 -0.06 -0.04 1.64 1.35 1psbA9 LEU 35 HD13 0.14 -0.01 -0.23 -0.04 0.93 0.79 1psbA9 LEU 35 HD23 -0.62 -0.00 -0.07 -0.04 0.89 0.16 1psbA9 ILE 36 H 0.01 0.68 -0.11 -0.55 8.25 8.28 1psbA9 ILE 36 HA 0.08 -0.02 0.28 -0.75 4.18 3.76 1psbA9 ILE 36 HB 0.02 0.07 0.16 -0.04 1.89 2.10 1psbA9 ILE 36 HG12 0.10 -0.03 -0.03 -0.04 1.49 1.49 1psbA9 ILE 36 HG13 -0.02 0.08 0.04 -0.04 1.21 1.27 1psbA9 ILE 36 HG23 0.10 -0.00 -0.19 -0.04 0.93 0.79 1psbA9 ILE 36 HD13 -0.16 -0.02 -0.06 -0.04 0.88 0.60 1psbA9 ASN 37 H 0.04 0.63 -0.03 -0.55 8.53 8.62 1psbA9 ASN 37 HA 0.02 0.06 0.20 -0.75 4.76 4.28 1psbA9 ASN 37 HB2 0.03 0.04 0.10 -0.04 2.88 3.02 1psbA9 ASN 37 HB3 0.01 -0.00 -0.01 -0.04 2.79 2.75 1psbA9 ASN 37 HD21 0.03 0.61 -0.02 -0.04 7.03 7.61 1psbA9 ASN 37 HD22 0.02 -0.20 0.02 -0.04 7.74 7.54 1psbA9 ASN 38 H 0.06 0.66 -0.15 -0.55 8.53 8.55 1psbA9 ASN 38 HA 0.03 0.02 0.45 -0.75 4.76 4.50 1psbA9 ASN 38 HB2 0.10 -0.06 0.09 -0.04 2.88 2.96 1psbA9 ASN 38 HB3 0.14 0.07 0.10 -0.04 2.79 3.06 1psbA9 ASN 38 HD21 0.30 0.00 -0.07 -0.04 7.03 7.22 1psbA9 ASN 38 HD22 0.12 -0.03 -0.04 -0.04 7.74 7.74 1psbA9 GLU 39 H 0.03 0.63 -0.02 -0.55 8.60 8.70 1psbA9 GLU 39 HA 0.02 0.07 0.58 -0.75 4.29 4.21 1psbA9 GLU 39 HB2 0.02 0.08 0.08 -0.04 2.09 2.22 1psbA9 GLU 39 HB3 0.01 -0.08 0.03 -0.04 1.99 1.91 1psbA9 GLU 39 HG2 -0.06 0.05 0.09 -0.04 2.34 2.38 1psbA9 GLU 39 HG3 -0.13 -0.08 -0.00 -0.04 2.34 2.09 1psbA9 LEU 40 H 0.04 0.66 0.02 -0.55 8.37 8.54 1psbA9 LEU 40 HA 0.03 0.04 0.70 -0.75 4.35 4.37 1psbA9 LEU 40 HB2 0.12 0.12 0.10 -0.04 1.64 1.94 1psbA9 LEU 40 HB3 0.14 -0.11 0.09 -0.04 1.64 1.72 1psbA9 LEU 40 HG 0.01 -0.01 -0.04 -0.04 1.64 1.55 1psbA9 LEU 40 HD13 0.06 0.00 -0.22 -0.04 0.93 0.73 1psbA9 LEU 40 HD23 0.19 -0.00 -0.10 -0.04 0.89 0.94 1psbA9 SER 41 H -0.03 0.25 -0.61 -0.55 8.46 7.53 1psbA9 SER 41 HA -0.08 0.12 0.27 -0.75 4.49 4.04 1psbA9 SER 41 HB2 -0.54 -0.09 -0.03 -0.04 3.95 3.25 1psbA9 SER 41 HB3 -0.24 -0.07 0.08 -0.04 3.93 3.66 1psbA9 HIS 42 H 0.02 -0.06 -0.38 -0.55 8.41 7.44 1psbA9 HIS 42 HA 0.04 0.16 0.75 -0.75 4.63 4.83 1psbA9 HIS 42 HB2 0.20 -0.04 0.02 -0.04 3.26 3.40 1psbA9 HIS 42 HB3 0.03 0.02 -0.01 -0.04 3.20 3.20 1psbA9 HIS 42 HD2 0.02 0.02 -0.04 -0.04 6.97 6.92 1psbA9 HIS 42 HE1 0.02 0.01 -0.02 -0.04 7.75 7.71 1psbA9 PHE 43 H 0.41 -0.07 -0.08 -0.55 8.34 8.05 1psbA9 PHE 43 HA -0.02 0.06 0.37 -0.75 4.62 4.27 1psbA9 PHE 43 HB2 0.01 -0.05 0.10 -0.04 3.15 3.17 1psbA9 PHE 43 HB3 -0.03 0.00 -0.02 -0.04 3.06 2.97 1psbA9 PHE 43 HD2 -0.03 -0.05 -0.04 -0.04 7.28 7.12 1psbA9 PHE 43 HE2 -0.07 -0.01 -0.03 -0.04 7.38 7.23 1psbA9 PHE 43 HZ -0.10 -0.01 -0.02 -0.04 7.32 7.16 1psbA9 LEU 44 H 0.13 0.67 -0.25 -0.55 8.37 8.38 1psbA9 LEU 44 HA 0.08 0.06 0.53 -0.75 4.35 4.26 1psbA9 LEU 44 HB2 0.16 -0.11 -0.12 -0.04 1.64 1.53 1psbA9 LEU 44 HB3 0.10 0.07 -0.18 -0.04 1.64 1.59 1psbA9 LEU 44 HG 0.09 -0.07 0.08 -0.04 1.64 1.71 1psbA9 LEU 44 HD13 0.13 0.03 0.03 -0.04 0.93 1.07 1psbA9 LEU 44 HD23 0.17 -0.02 -0.08 -0.04 0.89 0.93 1psbA9 GLU 45 H 0.05 0.05 0.04 -0.55 8.60 8.19 1psbA9 GLU 45 HA 0.02 0.14 0.61 -0.75 4.29 4.30 1psbA9 GLU 45 HB2 0.03 -0.01 0.01 -0.04 2.09 2.08 1psbA9 GLU 45 HB3 0.02 -0.01 0.09 -0.04 1.99 2.05 1psbA9 GLU 45 HG2 0.04 -0.03 0.04 -0.04 2.34 2.36 1psbA9 GLU 45 HG3 0.03 -0.02 0.03 -0.04 2.34 2.33 1psbA9 GLU 46 H 0.01 0.10 0.14 -0.55 8.60 8.30 1psbA9 GLU 46 HA 0.02 0.06 0.42 -0.75 4.29 4.03 1psbA9 GLU 46 HB2 0.01 -0.10 0.07 -0.04 2.09 2.03 1psbA9 GLU 46 HB3 -0.00 0.13 0.14 -0.04 1.99 2.22 1psbA9 GLU 46 HG2 0.01 0.00 0.05 -0.04 2.34 2.35 1psbA9 GLU 46 HG3 0.01 -0.05 -0.31 -0.04 2.34 1.95 1psbA9 ILE 47 H 0.02 0.08 0.10 -0.55 8.25 7.90 1psbA9 ILE 47 HA 0.02 0.19 0.34 -0.75 4.18 3.98 1psbA9 ILE 47 HB 0.02 -0.06 0.03 -0.04 1.89 1.83 1psbA9 ILE 47 HG12 0.03 0.12 -0.12 -0.04 1.49 1.48 1psbA9 ILE 47 HG13 0.03 0.03 -0.00 -0.04 1.21 1.22 1psbA9 ILE 47 HG23 0.01 -0.02 -0.22 -0.04 0.93 0.67 1psbA9 ILE 47 HD13 0.02 -0.01 -0.03 -0.04 0.88 0.81 1psbA9 LYS 48 H 0.01 0.08 -0.00 -0.55 8.42 7.96 1psbA9 LYS 48 HA 0.01 0.03 0.35 -0.75 4.32 3.95 1psbA9 LYS 48 HB2 0.01 0.02 -0.10 -0.04 1.87 1.75 1psbA9 LYS 48 HB3 0.01 0.19 0.06 -0.04 1.79 2.00 1psbA9 LYS 48 HG2 0.01 -0.03 -0.12 -0.04 1.46 1.28 1psbA9 LYS 48 HG3 0.01 -0.03 -0.02 -0.04 1.46 1.38 1psbA9 LYS 48 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.62 1psbA9 LYS 48 HD3 0.01 0.01 -0.03 -0.04 1.68 1.63 1psbA9 LYS 48 HE2 0.01 0.04 -0.06 -0.04 2.99 2.94 1psbA9 LYS 48 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.94 1psbA9 GLU 49 H 0.01 0.66 0.27 -0.55 8.60 8.99 1psbA9 GLU 49 HA 0.01 0.05 0.44 -0.75 4.29 4.04 1psbA9 GLU 49 HB2 0.01 0.11 0.22 -0.04 2.09 2.39 1psbA9 GLU 49 HB3 0.01 -0.15 0.07 -0.04 1.99 1.87 1psbA9 GLU 49 HG2 0.01 0.03 0.06 -0.04 2.34 2.40 1psbA9 GLU 49 HG3 0.01 0.00 0.06 -0.04 2.34 2.37 1psbA9 GLN 50 H 0.00 0.30 0.27 -0.55 8.47 8.50 1psbA9 GLN 50 HA 0.00 0.06 0.28 -0.75 4.36 3.94 1psbA9 GLN 50 HB2 0.00 0.10 0.16 -0.04 2.15 2.38 1psbA9 GLN 50 HB3 0.00 0.02 0.05 -0.04 2.02 2.05 1psbA9 GLN 50 HG2 -0.00 -0.05 0.05 -0.04 2.40 2.36 1psbA9 GLN 50 HG3 -0.00 0.06 0.01 -0.04 2.39 2.41 1psbA9 GLN 50 HE21 -0.00 -0.11 -0.14 -0.04 6.97 6.68 1psbA9 GLN 50 HE22 -0.00 0.05 -0.09 -0.04 7.69 7.61 1psbA9 GLU 51 H 0.00 0.08 -0.43 -0.55 8.60 7.71 1psbA9 GLU 51 HA 0.00 0.08 0.41 -0.75 4.29 4.02 1psbA9 GLU 51 HB2 0.01 0.01 0.01 -0.04 2.09 2.08 1psbA9 GLU 51 HB3 0.01 0.06 -0.01 -0.04 1.99 2.01 1psbA9 GLU 51 HG2 0.00 0.04 0.01 -0.04 2.34 2.36 1psbA9 GLU 51 HG3 0.00 -0.08 0.02 -0.04 2.34 2.24 1psbA9 VAL 52 H 0.01 0.48 -0.20 -0.55 8.24 7.97 1psbA9 VAL 52 HA 0.01 0.07 0.35 -0.75 4.13 3.80 1psbA9 VAL 52 HB 0.01 0.11 0.13 -0.04 2.12 2.33 1psbA9 VAL 52 HG13 0.02 0.02 -0.11 -0.04 0.97 0.87 1psbA9 VAL 52 HG23 0.01 -0.00 0.05 -0.04 0.95 0.97 1psbA9 VAL 53 H 0.00 0.26 -0.14 -0.55 8.24 7.81 1psbA9 VAL 53 HA -0.02 0.08 0.37 -0.75 4.13 3.80 1psbA9 VAL 53 HB -0.01 0.02 0.02 -0.04 2.12 2.11 1psbA9 VAL 53 HG13 -0.00 0.01 0.02 -0.04 0.97 0.96 1psbA9 VAL 53 HG23 -0.03 0.00 -0.14 -0.04 0.95 0.75 1psbA9 ASP 54 H -0.00 0.53 -0.27 -0.55 8.40 8.11 1psbA9 ASP 54 HA -0.01 -0.05 0.35 -0.75 4.63 4.16 1psbA9 ASP 54 HB2 -0.00 0.00 0.10 -0.04 2.71 2.77 1psbA9 ASP 54 HB3 -0.00 0.12 0.16 -0.04 2.70 2.94 1psbA9 LYS 55 H 0.00 0.64 -0.12 -0.55 8.42 8.39 1psbA9 LYS 55 HA 0.01 -0.01 0.38 -0.75 4.32 3.94 1psbA9 LYS 55 HB2 0.01 0.05 0.13 -0.04 1.87 2.01 1psbA9 LYS 55 HB3 0.01 0.09 0.17 -0.04 1.79 2.02 1psbA9 LYS 55 HG2 0.01 -0.02 -0.10 -0.04 1.46 1.31 1psbA9 LYS 55 HG3 0.01 -0.03 0.03 -0.04 1.46 1.43 1psbA9 LYS 55 HD2 0.02 -0.00 -0.03 -0.04 1.69 1.63 1psbA9 LYS 55 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 1psbA9 LYS 55 HE2 0.02 0.03 -0.03 -0.04 2.99 2.97 1psbA9 LYS 55 HE3 0.03 -0.00 -0.09 -0.04 2.99 2.88 1psbA9 VAL 56 H -0.00 0.66 -0.05 -0.55 8.24 8.30 1psbA9 VAL 56 HA 0.01 0.05 0.49 -0.75 4.13 3.92 1psbA9 VAL 56 HB -0.02 -0.02 0.04 -0.04 2.12 2.08 1psbA9 VAL 56 HG13 0.05 0.03 0.00 -0.04 0.97 1.01 1psbA9 VAL 56 HG23 -0.07 0.02 0.02 -0.04 0.95 0.88 1psbA9 MET 57 H -0.03 0.67 -0.15 -0.55 8.47 8.41 1psbA9 MET 57 HA -0.05 -0.03 0.36 -0.75 4.52 4.05 1psbA9 MET 57 HB2 -0.03 -0.11 0.05 -0.04 2.15 2.02 1psbA9 MET 57 HB3 -0.02 0.13 0.16 -0.04 2.03 2.26 1psbA9 MET 57 HG2 -0.00 0.06 -0.04 -0.04 2.63 2.60 1psbA9 MET 57 HG3 -0.00 0.15 -0.16 -0.04 2.56 2.50 1psbA9 MET 57 HE3 -0.01 -0.06 -0.03 -0.04 2.10 1.95 1psbA9 GLU 58 H -0.00 0.71 -0.07 -0.55 8.60 8.69 1psbA9 GLU 58 HA 0.01 -0.06 0.39 -0.75 4.29 3.88 1psbA9 GLU 58 HB2 0.00 0.01 0.14 -0.04 2.09 2.20 1psbA9 GLU 58 HB3 0.01 0.15 0.19 -0.04 1.99 2.30 1psbA9 GLU 58 HG2 0.01 -0.02 0.01 -0.04 2.34 2.29 1psbA9 GLU 58 HG3 0.01 0.02 -0.08 -0.04 2.34 2.25 1psbA9 THR 59 H 0.01 0.61 -0.16 -0.55 8.28 8.19 1psbA9 THR 59 HA 0.02 -0.02 0.34 -0.75 4.39 3.98 1psbA9 THR 59 HB 0.03 0.13 0.18 -0.04 4.32 4.63 1psbA9 THR 59 HG23 0.04 -0.03 0.01 -0.04 1.22 1.20 1psbA9 LEU 60 H 0.01 0.51 -0.40 -0.55 8.37 7.95 1psbA9 LEU 60 HA 0.03 0.10 0.81 -0.75 4.35 4.55 1psbA9 LEU 60 HB2 0.01 -0.03 0.01 -0.04 1.64 1.59 1psbA9 LEU 60 HB3 0.04 -0.11 0.15 -0.04 1.64 1.68 1psbA9 LEU 60 HG -0.02 0.31 -0.03 -0.04 1.64 1.86 1psbA9 LEU 60 HD13 -0.15 -0.01 -0.09 -0.04 0.93 0.63 1psbA9 LEU 60 HD23 0.12 0.00 -0.14 -0.04 0.89 0.84 1psbA9 ASP 61 H 0.02 0.58 -0.19 -0.55 8.40 8.27 1psbA9 ASP 61 HA 0.03 -0.02 0.38 -0.75 4.63 4.27 1psbA9 ASP 61 HB2 0.01 0.18 -0.01 -0.04 2.71 2.85 1psbA9 ASP 61 HB3 0.02 0.16 0.27 -0.04 2.70 3.11 1psbA9 SER 62 H 0.03 0.65 0.02 -0.55 8.46 8.62 1psbA9 SER 62 HA 0.03 0.12 0.34 -0.75 4.49 4.23 1psbA9 SER 62 HB2 0.04 -0.08 0.10 -0.04 3.95 3.97 1psbA9 SER 62 HB3 0.03 0.02 0.07 -0.04 3.93 4.01 1psbA9 ASP 63 H 0.04 0.05 -0.25 -0.55 8.40 7.69 1psbA9 ASP 63 HA 0.04 0.13 0.47 -0.75 4.63 4.52 1psbA9 ASP 63 HB2 0.05 -0.00 -0.01 -0.04 2.71 2.71 1psbA9 ASP 63 HB3 0.05 0.05 0.01 -0.04 2.70 2.77 1psbA9 GLY 64 H 0.03 0.50 -0.46 -0.55 8.43 7.95 1psbA9 GLY 64 HA2 0.02 0.06 0.30 -0.51 4.01 3.89 1psbA9 GLY 64 HA3 0.02 0.09 0.36 -0.51 4.01 3.97 1psbA9 ASP 65 H 0.03 0.03 -0.38 -0.55 8.40 7.54 1psbA9 ASP 65 HA 0.02 0.22 0.70 -0.75 4.63 4.82 1psbA9 ASP 65 HB2 0.03 0.16 -0.18 -0.04 2.71 2.68 1psbA9 ASP 65 HB3 0.04 0.00 -0.13 -0.04 2.70 2.57 1psbA9 GLY 66 H 0.02 0.11 -0.20 -0.55 8.43 7.81 1psbA9 GLY 66 HA2 0.01 0.04 0.30 -0.51 4.01 3.85 1psbA9 GLY 66 HA3 0.01 0.08 0.54 -0.51 4.01 4.13 1psbA9 GLU 67 H 0.02 0.63 -0.08 -0.55 8.60 8.62 1psbA9 GLU 67 HA 0.01 0.02 0.20 -0.75 4.29 3.76 1psbA9 GLU 67 HB2 0.03 -0.04 -0.25 -0.04 2.09 1.80 1psbA9 GLU 67 HB3 0.00 -0.03 -0.38 -0.04 1.99 1.54 1psbA9 GLU 67 HG2 0.02 0.20 0.08 -0.04 2.34 2.60 1psbA9 GLU 67 HG3 0.01 0.01 -0.01 -0.04 2.34 2.30 1psbA9 CYS 68 H 0.02 0.59 0.25 -0.55 8.50 8.81 1psbA9 CYS 68 HA 0.06 0.07 0.47 -0.75 4.58 4.42 1psbA9 CYS 68 HB2 0.05 -0.04 0.19 -0.04 2.97 3.14 1psbA9 CYS 68 HB3 0.08 0.01 -0.00 -0.04 2.97 3.01 1psbA9 ASP 69 H 0.09 0.12 0.24 -0.55 8.40 8.30 1psbA9 ASP 69 HA 0.12 0.28 0.61 -0.75 4.63 4.88 1psbA9 ASP 69 HB2 0.13 0.00 0.16 -0.04 2.71 2.97 1psbA9 ASP 69 HB3 0.16 0.09 0.11 -0.04 2.70 3.02 1psbA9 PHE 70 H -0.42 0.65 0.35 -0.55 8.34 8.37 1psbA9 PHE 70 HA -1.08 0.08 0.36 -0.75 4.62 3.23 1psbA9 PHE 70 HB2 -0.90 0.13 0.19 -0.04 3.15 2.53 1psbA9 PHE 70 HB3 -0.55 -0.06 0.17 -0.04 3.06 2.58 1psbA9 PHE 70 HD2 -1.42 -0.01 -0.01 -0.04 7.28 5.80 1psbA9 PHE 70 HE2 -0.11 0.05 -0.08 -0.04 7.38 7.20 1psbA9 PHE 70 HZ 0.01 0.01 -0.08 -0.04 7.32 7.21 1psbA9 GLN 71 H -0.01 0.12 -0.10 -0.55 8.47 7.94 1psbA9 GLN 71 HA -0.19 0.09 0.43 -0.75 4.36 3.93 1psbA9 GLN 71 HB2 0.05 0.05 0.09 -0.04 2.15 2.30 1psbA9 GLN 71 HB3 0.08 -0.03 0.09 -0.04 2.02 2.11 1psbA9 GLN 71 HG2 0.01 0.02 -0.23 -0.04 2.40 2.16 1psbA9 GLN 71 HG3 -0.02 0.00 -0.05 -0.04 2.39 2.29 1psbA9 GLN 71 HE21 0.03 -0.01 0.01 -0.04 6.97 6.95 1psbA9 GLN 71 HE22 0.03 0.03 -0.00 -0.04 7.69 7.71 1psbA9 GLU 72 H 0.01 0.07 -0.27 -0.55 8.60 7.87 1psbA9 GLU 72 HA 0.02 0.06 0.47 -0.75 4.29 4.09 1psbA9 GLU 72 HB2 0.06 -0.03 0.19 -0.04 2.09 2.27 1psbA9 GLU 72 HB3 0.05 0.11 0.15 -0.04 1.99 2.25 1psbA9 GLU 72 HG2 0.04 -0.13 0.10 -0.04 2.34 2.31 1psbA9 GLU 72 HG3 0.05 -0.03 0.27 -0.04 2.34 2.58 1psbA9 PHE 73 H 0.12 0.61 -0.12 -0.55 8.34 8.40 1psbA9 PHE 73 HA 0.02 0.02 0.46 -0.75 4.62 4.37 1psbA9 PHE 73 HB2 0.21 -0.02 0.04 -0.04 3.15 3.34 1psbA9 PHE 73 HB3 -0.19 0.10 0.15 -0.04 3.06 3.08 1psbA9 PHE 73 HD2 -0.34 0.03 0.00 -0.04 7.28 6.94 1psbA9 PHE 73 HE2 0.05 -0.00 -0.07 -0.04 7.38 7.32 1psbA9 PHE 73 HZ 0.13 0.02 -0.02 -0.04 7.32 7.41 1psbA9 MET 74 H -0.21 0.72 -0.06 -0.55 8.47 8.38 1psbA9 MET 74 HA -0.62 0.00 0.23 -0.75 4.52 3.38 1psbA9 MET 74 HB2 -0.68 0.03 0.09 -0.04 2.15 1.54 1psbA9 MET 74 HB3 -0.38 0.04 0.10 -0.04 2.03 1.76 1psbA9 MET 74 HG2 -0.21 -0.00 -0.03 -0.04 2.63 2.35 1psbA9 MET 74 HG3 -0.31 -0.04 0.07 -0.04 2.56 2.24 1psbA9 MET 74 HE3 -0.06 -0.00 -0.02 -0.04 2.10 1.98 1psbA9 ALA 75 H -0.11 0.62 -0.15 -0.55 8.40 8.21 1psbA9 ALA 75 HA -0.07 0.00 0.57 -0.75 4.34 4.08 1psbA9 ALA 75 HB3 -0.01 0.03 0.13 -0.04 1.41 1.51 1psbA9 PHE 76 H 0.07 0.56 -0.15 -0.55 8.34 8.27 1psbA9 PHE 76 HA -0.05 0.01 0.53 -0.75 4.62 4.35 1psbA9 PHE 76 HB2 -0.03 -0.01 0.12 -0.04 3.15 3.19 1psbA9 PHE 76 HB3 -0.08 0.17 0.27 -0.04 3.06 3.38 1psbA9 PHE 76 HD2 -0.08 0.03 -0.02 -0.04 7.28 7.17 1psbA9 PHE 76 HE2 0.00 -0.00 -0.07 -0.04 7.38 7.27 1psbA9 PHE 76 HZ 0.03 0.02 -0.07 -0.04 7.32 7.25 1psbA9 VAL 77 H -0.13 0.68 0.01 -0.55 8.24 8.25 1psbA9 VAL 77 HA -0.34 -0.01 0.38 -0.75 4.13 3.40 1psbA9 VAL 77 HB -0.40 0.11 0.14 -0.04 2.12 1.93 1psbA9 VAL 77 HG13 -0.22 -0.02 -0.05 -0.04 0.97 0.64 1psbA9 VAL 77 HG23 -0.69 0.03 -0.03 -0.04 0.95 0.23 1psbA9 ALA 78 H -0.16 0.56 -0.32 -0.55 8.40 7.92 1psbA9 ALA 78 HA -0.10 -0.04 0.41 -0.75 4.34 3.86 1psbA9 ALA 78 HB3 -0.08 0.04 0.16 -0.04 1.41 1.49 1psbA9 MET 79 H -0.11 0.58 0.00 -0.55 8.47 8.39 1psbA9 MET 79 HA -0.05 -0.00 0.49 -0.75 4.52 4.20 1psbA9 MET 79 HB2 -0.05 -0.03 0.06 -0.04 2.15 2.08 1psbA9 MET 79 HB3 -0.04 -0.03 0.12 -0.04 2.03 2.04 1psbA9 MET 79 HG2 -0.05 0.20 0.22 -0.04 2.63 2.96 1psbA9 MET 79 HG3 -0.17 0.06 0.15 -0.04 2.56 2.56 1psbA9 MET 79 HE3 0.15 -0.01 -0.04 -0.04 2.10 2.16 1psbA9 ILE 80 H -0.29 0.67 -0.10 -0.55 8.25 7.98 1psbA9 ILE 80 HA -0.13 0.02 0.41 -0.75 4.18 3.73 1psbA9 ILE 80 HB -0.34 0.06 0.17 -0.04 1.89 1.74 1psbA9 ILE 80 HG12 -0.86 0.06 0.03 -0.04 1.49 0.68 1psbA9 ILE 80 HG13 -1.51 -0.07 -0.14 -0.04 1.21 -0.55 1psbA9 ILE 80 HG23 0.02 -0.01 -0.10 -0.04 0.93 0.80 1psbA9 ILE 80 HD13 -0.30 -0.01 -0.03 -0.04 0.88 0.50 1psbA9 THR 81 H -0.09 0.79 -0.00 -0.55 8.28 8.43 1psbA9 THR 81 HA 0.13 -0.02 0.42 -0.75 4.39 4.17 1psbA9 THR 81 HB 0.04 -0.07 0.02 -0.04 4.32 4.26 1psbA9 THR 81 HG23 -0.06 -0.00 0.04 -0.04 1.22 1.16 1psbA9 THR 82 H -0.01 0.69 -0.07 -0.55 8.28 8.34 1psbA9 THR 82 HA 0.04 -0.04 0.45 -0.75 4.39 4.08 1psbA9 THR 82 HB -0.01 0.10 0.20 -0.04 4.32 4.57 1psbA9 THR 82 HG23 -0.01 -0.03 -0.03 -0.04 1.22 1.11 1psbA9 ALA 83 H 0.02 0.74 -0.08 -0.55 8.40 8.53 1psbA9 ALA 83 HA 0.08 -0.03 0.40 -0.75 4.34 4.03 1psbA9 ALA 83 HB3 0.04 0.02 0.14 -0.04 1.41 1.57 1psbA9 CYS 84 H 0.07 0.70 -0.04 -0.55 8.50 8.68 1psbA9 CYS 84 HA -0.03 0.00 0.36 -0.75 4.58 4.16 1psbA9 CYS 84 HB2 -0.22 0.02 0.11 -0.04 2.97 2.85 1psbA9 CYS 84 HB3 0.15 0.05 0.16 -0.04 2.97 3.29 1psbA9 HIS 85 H 0.19 0.74 -0.10 -0.55 8.41 8.70 1psbA9 HIS 85 HA 0.13 -0.04 0.42 -0.75 4.63 4.38 1psbA9 HIS 85 HB2 0.06 0.02 0.12 -0.04 3.26 3.43 1psbA9 HIS 85 HB3 0.06 0.11 0.23 -0.04 3.20 3.56 1psbA9 HIS 85 HD2 0.05 -0.02 -0.00 -0.04 6.97 6.94 1psbA9 HIS 85 HE1 -0.00 -0.01 -0.04 -0.04 7.75 7.65 1psbA9 GLU 86 H 0.25 0.72 0.03 -0.55 8.60 9.04 1psbA9 GLU 86 HA 0.31 -0.05 0.36 -0.75 4.29 4.16 1psbA9 GLU 86 HB2 0.15 0.09 0.14 -0.04 2.09 2.43 1psbA9 GLU 86 HB3 0.19 -0.05 0.06 -0.04 1.99 2.15 1psbA9 GLU 86 HG2 0.11 0.20 0.09 -0.04 2.34 2.70 1psbA9 GLU 86 HG3 0.08 -0.05 0.02 -0.04 2.34 2.34 1psbA9 PHE 87 H 0.29 0.60 -0.26 -0.55 8.34 8.41 1psbA9 PHE 87 HA 0.08 -0.00 0.37 -0.75 4.62 4.31 1psbA9 PHE 87 HB2 0.02 0.09 0.11 -0.04 3.15 3.32 1psbA9 PHE 87 HB3 0.02 0.03 0.18 -0.04 3.06 3.25 1psbA9 PHE 87 HD2 0.01 0.03 -0.18 -0.04 7.28 7.09 1psbA9 PHE 87 HE2 -0.01 -0.01 -0.03 -0.04 7.38 7.29 1psbA9 PHE 87 HZ -0.01 -0.04 -0.02 -0.04 7.32 7.21 1psbA9 PHE 88 H 0.27 0.71 0.04 -0.55 8.34 8.81 1psbA9 PHE 88 HA 0.06 0.03 0.22 -0.75 4.62 4.18 1psbA9 PHE 88 HB2 -0.13 -0.04 0.09 -0.04 3.15 3.02 1psbA9 PHE 88 HB3 -0.09 0.08 0.13 -0.04 3.06 3.13 1psbA9 PHE 88 HD2 -0.09 0.01 -0.03 -0.04 7.28 7.13 1psbA9 PHE 88 HE2 -0.05 -0.03 -0.02 -0.04 7.38 7.23 1psbA9 PHE 88 HZ -0.04 -0.04 -0.01 -0.04 7.32 7.19 1psbA9 GLU 89 H 0.01 0.65 -0.16 -0.55 8.60 8.56 1psbA9 GLU 89 HA -0.35 -0.07 0.44 -0.75 4.29 3.56 1psbA9 GLU 89 HB2 -0.15 -0.02 0.07 -0.04 2.09 1.95 1psbA9 GLU 89 HB3 -0.06 0.13 0.15 -0.04 1.99 2.17 1psbA9 GLU 89 HG2 -0.59 -0.00 -0.21 -0.04 2.34 1.50 1psbA9 GLU 89 HG3 -0.17 -0.08 0.00 -0.04 2.34 2.05 1psbA9 HIS 90 H 0.01 0.62 -0.21 -0.55 8.41 8.29 1psbA9 HIS 90 HA -0.05 -0.03 0.62 -0.75 4.63 4.42 1psbA9 HIS 90 HB2 -0.02 0.17 0.26 -0.04 3.26 3.64 1psbA9 HIS 90 HB3 -0.03 -0.10 0.16 -0.04 3.20 3.18 1psbA9 HIS 90 HD2 -0.02 -0.03 0.01 -0.04 6.97 6.88 1psbA9 HIS 90 HE1 0.03 -0.06 0.02 -0.04 7.75 7.68 1psbA9 GLU 91 H -0.15 0.53 -0.26 -0.55 8.60 8.17 1psbA9 GLU 91 HA 0.01 0.13 0.08 -0.75 4.29 3.76 1psbA9 GLU 91 HB2 -0.32 0.26 0.12 -0.04 2.09 2.11 1psbA9 GLU 91 HB3 -0.12 -0.09 0.11 -0.04 1.99 1.85 1psbA9 GLU 91 HG2 -0.01 -0.07 0.06 -0.04 2.34 2.28 1psbA9 GLU 91 HG3 -0.00 0.01 0.05 -0.04 2.34 2.36