============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 8 0.840 -4.211 -13.796 7.317 -99.200 -91.000 TYR 9 0.840 -0.238 -11.245 -0.135 -99.200 -91.000 PHE 10 1.000 -4.953 -8.085 9.340 -99.200 -91.000 TYR 17 0.840 0.676 -11.362 9.211 -99.200 -91.000 PHE 31 1.000 -8.882 -16.024 5.891 -99.200 -91.000 TYR 41 0.840 -10.634 -6.731 9.681 -99.200 -91.000 TYR 43 0.840 -13.338 -11.496 6.082 -99.200 -91.000 TYR 44 0.840 -12.118 -8.265 -1.476 -99.200 -91.000 PHE 45 1.000 -10.598 -16.013 1.050 -99.200 -91.000 PHE 52 1.000 -13.548 -11.114 -14.441 -99.200 -91.000 PHE 58 1.000 -6.668 -10.990 -4.873 -99.200 -91.000 PHE 71 1.000 -4.120 -18.743 -8.688 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wspA1 CYS 750 HA 0.00 -0.11 0.22 -0.75 4.58 3.95 1wspA1 CYS 750 HB2 0.00 -0.00 0.08 -0.04 2.97 3.01 1wspA1 CYS 750 HB3 0.00 0.01 0.14 -0.04 2.97 3.08 1wspA1 ASP 751 H 0.00 0.11 0.02 -0.55 8.40 7.99 1wspA1 ASP 751 HA 0.00 0.24 0.81 -0.75 4.63 4.92 1wspA1 ASP 751 HB2 0.00 0.06 -0.04 -0.04 2.71 2.69 1wspA1 ASP 751 HB3 0.00 -0.02 0.11 -0.04 2.70 2.75 1wspA1 SER 752 H 0.01 0.36 -0.17 -0.55 8.46 8.11 1wspA1 SER 752 HA 0.01 0.06 0.98 -0.75 4.49 4.79 1wspA1 SER 752 HB2 0.01 0.02 -0.13 -0.04 3.95 3.81 1wspA1 SER 752 HB3 0.01 -0.02 -0.48 -0.04 3.93 3.39 1wspA1 ILE 753 H 0.02 0.83 0.41 -0.55 8.25 8.96 1wspA1 ILE 753 HA 0.03 0.23 0.83 -0.75 4.18 4.51 1wspA1 ILE 753 HB 0.03 -0.05 -0.06 -0.04 1.89 1.77 1wspA1 ILE 753 HG12 0.02 0.22 0.05 -0.04 1.49 1.74 1wspA1 ILE 753 HG13 0.02 -0.39 -0.29 -0.04 1.21 0.50 1wspA1 ILE 753 HG23 0.05 0.05 -0.17 -0.04 0.93 0.82 1wspA1 ILE 753 HD13 0.02 0.15 -0.26 -0.04 0.88 0.74 1wspA1 VAL 754 H 0.04 0.24 0.19 -0.55 8.24 8.17 1wspA1 VAL 754 HA 0.05 0.17 0.88 -0.75 4.13 4.47 1wspA1 VAL 754 HB 0.06 -0.01 0.19 -0.04 2.12 2.31 1wspA1 VAL 754 HG13 0.05 0.00 -0.18 -0.04 0.97 0.81 1wspA1 VAL 754 HG23 0.03 0.00 -0.03 -0.04 0.95 0.91 1wspA1 VAL 755 H 0.08 0.90 0.42 -0.55 8.24 9.08 1wspA1 VAL 755 HA 0.20 0.20 1.04 -0.75 4.13 4.82 1wspA1 VAL 755 HB 0.13 0.01 0.09 -0.04 2.12 2.31 1wspA1 VAL 755 HG13 0.39 -0.00 -0.16 -0.04 0.97 1.16 1wspA1 VAL 755 HG23 0.13 -0.01 -0.27 -0.04 0.95 0.77 1wspA1 ALA 756 H 0.21 0.63 0.31 -0.55 8.40 9.01 1wspA1 ALA 756 HA 0.01 0.43 1.11 -0.75 4.34 5.14 1wspA1 ALA 756 HB3 0.00 -0.03 -0.02 -0.04 1.41 1.32 1wspA1 TYR 757 H -0.35 0.51 0.29 -0.55 8.29 8.19 1wspA1 TYR 757 HA 0.23 0.24 0.88 -0.75 4.56 5.16 1wspA1 TYR 757 HB2 0.38 0.04 -0.14 -0.04 3.06 3.29 1wspA1 TYR 757 HB3 0.60 -0.02 -0.09 -0.04 2.98 3.42 1wspA1 TYR 757 HD2 0.24 -0.01 -0.36 -0.04 7.15 6.98 1wspA1 TYR 757 HE2 -0.22 -0.00 -0.10 -0.04 6.85 6.49 1wspA1 TYR 758 H 0.46 0.57 0.32 -0.55 8.29 9.10 1wspA1 TYR 758 HA 0.13 0.12 0.76 -0.75 4.56 4.81 1wspA1 TYR 758 HB2 0.04 -0.08 0.20 -0.04 3.06 3.17 1wspA1 TYR 758 HB3 0.05 0.12 -0.05 -0.04 2.98 3.06 1wspA1 TYR 758 HD2 0.06 0.17 -0.02 -0.04 7.15 7.32 1wspA1 TYR 758 HE2 0.06 0.08 0.01 -0.04 6.85 6.96 1wspA1 PHE 759 H 0.42 0.31 0.12 -0.55 8.34 8.63 1wspA1 PHE 759 HA 0.25 0.14 0.91 -0.75 4.62 5.17 1wspA1 PHE 759 HB2 0.52 0.05 -0.08 -0.04 3.15 3.60 1wspA1 PHE 759 HB3 0.39 0.02 0.10 -0.04 3.06 3.53 1wspA1 PHE 759 HD2 0.12 0.00 -0.12 -0.04 7.28 7.24 1wspA1 PHE 759 HE2 -0.14 0.02 -0.05 -0.04 7.38 7.17 1wspA1 PHE 759 HZ 0.01 0.02 -0.04 -0.04 7.32 7.27 1wspA1 CYS 760 H -0.36 0.56 0.31 -0.55 8.50 8.47 1wspA1 CYS 760 HA -0.15 0.02 0.48 -0.75 4.58 4.17 1wspA1 CYS 760 HB2 -0.34 0.00 -0.13 -0.04 2.97 2.46 1wspA1 CYS 760 HB3 -0.09 0.03 0.26 -0.04 2.97 3.13 1wspA1 GLY 761 H 0.03 0.07 -0.55 -0.55 8.43 7.44 1wspA1 GLY 761 HA2 -0.00 -0.04 0.23 -0.51 4.01 3.69 1wspA1 GLY 761 HA3 0.01 0.15 0.68 -0.51 4.01 4.35 1wspA1 GLU 762 H 0.16 0.71 -0.11 -0.55 8.60 8.82 1wspA1 GLU 762 HA 0.08 0.03 0.24 -0.75 4.29 3.89 1wspA1 GLU 762 HB2 0.22 -0.06 0.15 -0.04 2.09 2.36 1wspA1 GLU 762 HB3 0.08 -0.03 0.06 -0.04 1.99 2.05 1wspA1 GLU 762 HG2 0.13 -0.04 0.05 -0.04 2.34 2.44 1wspA1 GLU 762 HG3 0.21 0.11 0.05 -0.04 2.34 2.67 1wspA1 PRO 763 HA 0.13 0.10 0.51 -0.51 4.44 4.68 1wspA1 PRO 763 HB2 0.04 0.01 -0.01 -0.04 2.28 2.28 1wspA1 PRO 763 HB3 0.04 0.03 0.12 -0.04 2.02 2.16 1wspA1 PRO 763 HG2 0.02 -0.03 0.13 -0.04 2.03 2.10 1wspA1 PRO 763 HG3 0.02 0.03 0.09 -0.04 2.03 2.14 1wspA1 PRO 763 HD2 0.04 0.06 0.22 -0.04 3.68 3.97 1wspA1 PRO 763 HD3 0.04 0.17 0.18 -0.04 3.65 4.01 1wspA1 ILE 764 H -0.02 0.07 -0.02 -0.55 8.25 7.73 1wspA1 ILE 764 HA -0.07 0.16 0.79 -0.75 4.18 4.30 1wspA1 ILE 764 HB -0.17 -0.05 0.13 -0.04 1.89 1.75 1wspA1 ILE 764 HG12 -0.05 0.04 0.00 -0.04 1.49 1.45 1wspA1 ILE 764 HG13 -0.04 -0.08 0.02 -0.04 1.21 1.07 1wspA1 ILE 764 HG23 -0.21 0.03 -0.10 -0.04 0.93 0.61 1wspA1 ILE 764 HD13 -0.06 -0.00 0.02 -0.04 0.88 0.79 1wspA1 PRO 765 HA -0.42 0.11 0.47 -0.51 4.44 4.09 1wspA1 PRO 765 HB2 -0.56 -0.01 -0.23 -0.04 2.28 1.44 1wspA1 PRO 765 HB3 -1.82 -0.01 -0.14 -0.04 2.02 0.01 1wspA1 PRO 765 HG2 -0.30 -0.02 -0.05 -0.04 2.03 1.63 1wspA1 PRO 765 HG3 -0.47 0.02 0.00 -0.04 2.03 1.54 1wspA1 PRO 765 HD2 -0.18 0.01 0.21 -0.04 3.68 3.69 1wspA1 PRO 765 HD3 -0.11 0.35 0.31 -0.04 3.65 4.16 1wspA1 TYR 766 H -0.39 0.56 0.33 -0.55 8.29 8.24 1wspA1 TYR 766 HA -0.25 0.13 0.84 -0.75 4.56 4.53 1wspA1 TYR 766 HB2 -1.12 -0.02 0.18 -0.04 3.06 2.06 1wspA1 TYR 766 HB3 -0.36 0.03 0.03 -0.04 2.98 2.63 1wspA1 TYR 766 HD2 -0.23 0.03 0.07 -0.04 7.15 6.98 1wspA1 TYR 766 HE2 -0.01 -0.04 0.02 -0.04 6.85 6.78 1wspA1 ARG 767 H -0.07 0.19 0.20 -0.55 8.46 8.23 1wspA1 ARG 767 HA -0.05 0.21 0.92 -0.75 4.34 4.67 1wspA1 ARG 767 HB2 -0.08 0.02 -0.08 -0.04 1.90 1.71 1wspA1 ARG 767 HB3 -0.04 -0.02 0.06 -0.04 1.80 1.76 1wspA1 ARG 767 HG2 0.00 0.01 -0.16 -0.04 1.67 1.48 1wspA1 ARG 767 HG3 -0.01 -0.01 -0.11 -0.04 1.67 1.50 1wspA1 ARG 767 HD2 -0.03 0.01 -0.07 -0.04 3.22 3.09 1wspA1 ARG 767 HD3 -0.02 -0.01 -0.08 -0.04 3.22 3.07 1wspA1 THR 768 H 0.03 0.66 0.36 -0.55 8.28 8.78 1wspA1 THR 768 HA 0.01 0.09 0.56 -0.75 4.39 4.30 1wspA1 THR 768 HB 0.01 0.04 -0.11 -0.04 4.32 4.22 1wspA1 THR 768 HG23 0.04 0.03 -0.16 -0.04 1.22 1.09 1wspA1 LEU 769 H 0.01 0.18 0.18 -0.55 8.37 8.20 1wspA1 LEU 769 HA 0.03 0.26 1.06 -0.75 4.35 4.96 1wspA1 LEU 769 HB2 0.01 -0.02 0.10 -0.04 1.64 1.69 1wspA1 LEU 769 HB3 0.01 -0.00 -0.11 -0.04 1.64 1.49 1wspA1 LEU 769 HG 0.02 0.00 -0.20 -0.04 1.64 1.42 1wspA1 LEU 769 HD13 0.02 0.02 -0.20 -0.04 0.93 0.72 1wspA1 LEU 769 HD23 0.01 -0.00 -0.10 -0.04 0.89 0.76 1wspA1 VAL 770 H 0.03 0.75 0.36 -0.55 8.24 8.83 1wspA1 VAL 770 HA 0.01 0.20 0.93 -0.75 4.13 4.51 1wspA1 VAL 770 HB 0.04 -0.06 -0.01 -0.04 2.12 2.05 1wspA1 VAL 770 HG13 0.02 0.01 -0.19 -0.04 0.97 0.77 1wspA1 VAL 770 HG23 0.04 0.02 -0.23 -0.04 0.95 0.74 1wspA1 ARG 771 H 0.01 0.19 0.15 -0.55 8.46 8.25 1wspA1 ARG 771 HA 0.01 0.16 0.90 -0.75 4.34 4.65 1wspA1 ARG 771 HB2 0.00 -0.05 0.23 -0.04 1.90 2.04 1wspA1 ARG 771 HB3 0.00 0.03 0.07 -0.04 1.80 1.87 1wspA1 ARG 771 HG2 0.00 -0.04 0.06 -0.04 1.67 1.65 1wspA1 ARG 771 HG3 0.00 0.25 0.13 -0.04 1.67 2.02 1wspA1 ARG 771 HD2 0.01 -0.21 -0.19 -0.04 3.22 2.78 1wspA1 ARG 771 HD3 0.00 0.02 -0.01 -0.04 3.22 3.19 1wspA1 GLY 772 H 0.01 0.00 -0.07 -0.55 8.43 7.82 1wspA1 GLY 772 HA2 0.00 0.06 0.20 -0.51 4.01 3.77 1wspA1 GLY 772 HA3 0.00 0.19 0.59 -0.51 4.01 4.28 1wspA1 ARG 773 H 0.01 0.03 -0.17 -0.55 8.46 7.77 1wspA1 ARG 773 HA 0.01 0.07 0.22 -0.75 4.34 3.88 1wspA1 ARG 773 HB2 0.00 0.30 0.06 -0.04 1.90 2.22 1wspA1 ARG 773 HB3 0.00 -0.03 0.11 -0.04 1.80 1.84 1wspA1 ARG 773 HG2 0.01 -0.14 -0.12 -0.04 1.67 1.37 1wspA1 ARG 773 HG3 0.00 0.08 0.01 -0.04 1.67 1.72 1wspA1 ARG 773 HD2 0.00 0.02 0.05 -0.04 3.22 3.25 1wspA1 ARG 773 HD3 0.00 -0.04 0.07 -0.04 3.22 3.22 1wspA1 ALA 774 H 0.00 0.22 -0.90 -0.55 8.40 7.18 1wspA1 ALA 774 HA -0.01 0.15 0.45 -0.75 4.34 4.18 1wspA1 ALA 774 HB3 -0.01 0.02 -0.06 -0.04 1.41 1.32 1wspA1 VAL 775 H -0.02 0.27 0.03 -0.55 8.24 7.97 1wspA1 VAL 775 HA -0.01 0.20 0.95 -0.75 4.13 4.52 1wspA1 VAL 775 HB -0.01 0.03 -0.05 -0.04 2.12 2.05 1wspA1 VAL 775 HG13 0.05 0.02 -0.18 -0.04 0.97 0.82 1wspA1 VAL 775 HG23 0.03 0.00 -0.34 -0.04 0.95 0.60 1wspA1 THR 776 H -0.01 0.11 0.13 -0.55 8.28 7.96 1wspA1 THR 776 HA -0.07 0.35 0.97 -0.75 4.39 4.89 1wspA1 THR 776 HB -0.04 0.23 0.06 -0.04 4.32 4.53 1wspA1 THR 776 HG23 -0.02 0.01 -0.16 -0.04 1.22 1.01 1wspA1 LEU 777 H -0.09 0.62 0.16 -0.55 8.37 8.51 1wspA1 LEU 777 HA -0.14 0.05 0.31 -0.75 4.35 3.83 1wspA1 LEU 777 HB2 -0.11 0.02 -0.05 -0.04 1.64 1.46 1wspA1 LEU 777 HB3 -0.08 -0.02 -0.05 -0.04 1.64 1.45 1wspA1 LEU 777 HG -0.24 -0.03 -0.33 -0.04 1.64 1.01 1wspA1 LEU 777 HD13 -0.23 -0.00 -0.14 -0.04 0.93 0.52 1wspA1 LEU 777 HD23 -0.09 -0.05 -0.64 -0.04 0.89 0.08 1wspA1 GLY 778 H -0.04 0.55 -0.04 -0.55 8.43 8.36 1wspA1 GLY 778 HA2 -0.04 0.08 0.33 -0.51 4.01 3.86 1wspA1 GLY 778 HA3 -0.02 0.06 0.27 -0.51 4.01 3.80 1wspA1 GLN 779 H 0.00 0.15 -0.31 -0.55 8.47 7.77 1wspA1 GLN 779 HA -0.01 0.11 0.52 -0.75 4.36 4.23 1wspA1 GLN 779 HB2 0.02 0.06 0.14 -0.04 2.15 2.33 1wspA1 GLN 779 HB3 0.01 0.04 -0.02 -0.04 2.02 2.01 1wspA1 GLN 779 HG2 -0.00 0.05 0.03 -0.04 2.40 2.43 1wspA1 GLN 779 HG3 -0.01 -0.06 0.04 -0.04 2.39 2.33 1wspA1 GLN 779 HE21 0.00 0.13 0.02 -0.04 6.97 7.08 1wspA1 GLN 779 HE22 0.00 -0.00 0.01 -0.04 7.69 7.66 1wspA1 PHE 780 H 0.13 0.52 -0.13 -0.55 8.34 8.30 1wspA1 PHE 780 HA -0.01 0.03 0.30 -0.75 4.62 4.18 1wspA1 PHE 780 HB2 -0.03 -0.02 -0.03 -0.04 3.15 3.02 1wspA1 PHE 780 HB3 -0.07 0.16 0.10 -0.04 3.06 3.21 1wspA1 PHE 780 HD2 0.02 0.03 -0.28 -0.04 7.28 7.01 1wspA1 PHE 780 HE2 0.22 0.01 -0.20 -0.04 7.38 7.36 1wspA1 PHE 780 HZ -0.06 -0.03 -0.18 -0.04 7.32 7.01 1wspA1 LYS 781 H 0.06 0.38 -0.38 -0.55 8.42 7.92 1wspA1 LYS 781 HA -0.02 0.00 0.26 -0.75 4.32 3.81 1wspA1 LYS 781 HB2 -0.03 0.08 0.09 -0.04 1.87 1.97 1wspA1 LYS 781 HB3 -0.03 -0.02 -0.01 -0.04 1.79 1.70 1wspA1 LYS 781 HG2 -0.31 -0.03 -0.06 -0.04 1.46 1.02 1wspA1 LYS 781 HG3 -0.19 0.09 -0.15 -0.04 1.46 1.17 1wspA1 LYS 781 HD2 -0.05 -0.04 -0.05 -0.04 1.69 1.52 1wspA1 LYS 781 HD3 -0.00 0.02 -0.03 -0.04 1.68 1.63 1wspA1 LYS 781 HE2 -0.41 0.02 -0.07 -0.04 2.99 2.49 1wspA1 LYS 781 HE3 -0.22 -0.06 -0.16 -0.04 2.99 2.50 1wspA1 GLU 782 H -0.06 0.35 -0.65 -0.55 8.60 7.69 1wspA1 GLU 782 HA -0.05 0.10 0.47 -0.75 4.29 4.05 1wspA1 GLU 782 HB2 -0.04 0.15 0.15 -0.04 2.09 2.31 1wspA1 GLU 782 HB3 -0.04 -0.05 0.06 -0.04 1.99 1.91 1wspA1 GLU 782 HG2 -0.02 -0.03 0.03 -0.04 2.34 2.28 1wspA1 GLU 782 HG3 -0.02 0.04 -0.01 -0.04 2.34 2.31 1wspA1 LEU 783 H -0.21 0.37 -0.33 -0.55 8.37 7.65 1wspA1 LEU 783 HA -0.11 0.07 0.57 -0.75 4.35 4.13 1wspA1 LEU 783 HB2 -0.41 0.11 0.01 -0.04 1.64 1.32 1wspA1 LEU 783 HB3 -0.11 -0.07 0.01 -0.04 1.64 1.44 1wspA1 LEU 783 HG -0.13 0.08 -0.02 -0.04 1.64 1.53 1wspA1 LEU 783 HD13 -0.08 -0.02 -0.09 -0.04 0.93 0.70 1wspA1 LEU 783 HD23 -0.04 -0.01 -0.07 -0.04 0.89 0.72 1wspA1 LEU 784 H -0.24 0.21 -0.39 -0.55 8.37 7.41 1wspA1 LEU 784 HA -0.29 -0.03 0.41 -0.75 4.35 3.69 1wspA1 LEU 784 HB2 -0.14 0.25 0.08 -0.04 1.64 1.79 1wspA1 LEU 784 HB3 -0.12 -0.02 -0.07 -0.04 1.64 1.39 1wspA1 LEU 784 HG -0.14 -0.06 -0.04 -0.04 1.64 1.36 1wspA1 LEU 784 HD13 -0.84 0.01 -0.13 -0.04 0.93 -0.08 1wspA1 LEU 784 HD23 0.09 -0.00 -0.08 -0.04 0.89 0.86 1wspA1 THR 785 H -0.23 0.00 0.16 -0.55 8.28 7.67 1wspA1 THR 785 HA -0.08 0.27 0.71 -0.75 4.39 4.54 1wspA1 THR 785 HB -0.09 -0.03 0.05 -0.04 4.32 4.22 1wspA1 THR 785 HG23 -0.14 0.03 -0.04 -0.04 1.22 1.02 1wspA1 LYS 786 H -0.03 0.00 0.04 -0.55 8.42 7.88 1wspA1 LYS 786 HA 0.07 0.12 0.75 -0.75 4.32 4.50 1wspA1 LYS 786 HB2 0.31 -0.07 0.09 -0.04 1.87 2.16 1wspA1 LYS 786 HB3 0.30 0.13 -0.05 -0.04 1.79 2.14 1wspA1 LYS 786 HG2 0.20 0.01 -0.01 -0.04 1.46 1.62 1wspA1 LYS 786 HG3 0.08 0.03 -0.02 -0.04 1.46 1.52 1wspA1 LYS 786 HD2 -0.11 -0.17 -0.10 -0.04 1.69 1.27 1wspA1 LYS 786 HD3 -0.10 0.01 -0.02 -0.04 1.68 1.53 1wspA1 LYS 786 HE2 -0.10 0.00 -0.03 -0.04 2.99 2.82 1wspA1 LYS 786 HE3 0.02 0.01 -0.03 -0.04 2.99 2.95 1wspA1 LYS 787 H 0.10 0.08 0.15 -0.55 8.42 8.19 1wspA1 LYS 787 HA 0.15 0.14 0.47 -0.75 4.32 4.32 1wspA1 LYS 787 HB2 0.07 -0.03 0.09 -0.04 1.87 1.95 1wspA1 LYS 787 HB3 0.06 0.05 0.08 -0.04 1.79 1.94 1wspA1 LYS 787 HG2 0.06 -0.05 0.12 -0.04 1.46 1.55 1wspA1 LYS 787 HG3 0.05 -0.01 -0.10 -0.04 1.46 1.36 1wspA1 LYS 787 HD2 0.03 0.01 0.02 -0.04 1.69 1.72 1wspA1 LYS 787 HD3 0.03 0.02 0.04 -0.04 1.68 1.74 1wspA1 LYS 787 HE2 0.02 0.00 0.01 -0.04 2.99 2.98 1wspA1 LYS 787 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.96 1wspA1 GLY 788 H 0.13 0.17 0.18 -0.55 8.43 8.36 1wspA1 GLY 788 HA2 -0.02 -0.02 0.26 -0.51 4.01 3.72 1wspA1 GLY 788 HA3 -0.11 0.23 0.88 -0.51 4.01 4.51 1wspA1 SER 789 H -0.22 0.17 0.18 -0.55 8.46 8.04 1wspA1 SER 789 HA -0.01 0.15 0.87 -0.75 4.49 4.75 1wspA1 SER 789 HB2 -0.06 -0.02 0.09 -0.04 3.95 3.92 1wspA1 SER 789 HB3 -0.14 0.02 0.19 -0.04 3.93 3.96 1wspA1 TYR 790 H 0.07 0.27 0.24 -0.55 8.29 8.31 1wspA1 TYR 790 HA -0.20 0.19 1.00 -0.75 4.56 4.79 1wspA1 TYR 790 HB2 -0.42 -0.02 -0.09 -0.04 3.06 2.49 1wspA1 TYR 790 HB3 -0.52 0.07 -0.05 -0.04 2.98 2.44 1wspA1 TYR 790 HD2 -0.10 -0.00 -0.50 -0.04 7.15 6.50 1wspA1 TYR 790 HE2 -0.12 0.03 -0.32 -0.04 6.85 6.41 1wspA1 ARG 791 H -0.20 0.52 0.30 -0.55 8.46 8.53 1wspA1 ARG 791 HA -0.32 0.19 0.83 -0.75 4.34 4.28 1wspA1 ARG 791 HB2 -0.16 -0.02 0.04 -0.04 1.90 1.73 1wspA1 ARG 791 HB3 -0.40 -0.00 0.08 -0.04 1.80 1.43 1wspA1 ARG 791 HG2 -0.09 0.06 -0.04 -0.04 1.67 1.56 1wspA1 ARG 791 HG3 -0.08 -0.02 -0.13 -0.04 1.67 1.39 1wspA1 ARG 791 HD2 0.01 -0.02 -0.05 -0.04 3.22 3.12 1wspA1 ARG 791 HD3 0.06 0.00 -0.04 -0.04 3.22 3.21 1wspA1 TYR 792 H -0.28 0.26 0.20 -0.55 8.29 7.92 1wspA1 TYR 792 HA -0.30 0.29 1.11 -0.75 4.56 4.91 1wspA1 TYR 792 HB2 -0.09 0.03 0.12 -0.04 3.06 3.08 1wspA1 TYR 792 HB3 -0.35 0.02 -0.01 -0.04 2.98 2.60 1wspA1 TYR 792 HD2 0.00 0.07 -0.03 -0.04 7.15 7.15 1wspA1 TYR 792 HE2 0.02 0.03 -0.08 -0.04 6.85 6.78 1wspA1 TYR 793 H -0.26 0.66 0.39 -0.55 8.29 8.52 1wspA1 TYR 793 HA -0.07 0.45 0.97 -0.75 4.56 5.16 1wspA1 TYR 793 HB2 -0.30 -0.07 -0.01 -0.04 3.06 2.64 1wspA1 TYR 793 HB3 0.07 -0.06 -0.25 -0.04 2.98 2.69 1wspA1 TYR 793 HD2 -0.12 0.14 -0.20 -0.04 7.15 6.93 1wspA1 TYR 793 HE2 -0.09 -0.01 -0.12 -0.04 6.85 6.59 1wspA1 PHE 794 H 0.30 0.42 0.18 -0.55 8.34 8.68 1wspA1 PHE 794 HA 0.26 0.34 1.03 -0.75 4.62 5.50 1wspA1 PHE 794 HB2 0.06 -0.05 0.06 -0.04 3.15 3.17 1wspA1 PHE 794 HB3 0.08 0.11 -0.01 -0.04 3.06 3.20 1wspA1 PHE 794 HD2 0.00 0.04 -0.28 -0.04 7.28 7.00 1wspA1 PHE 794 HE2 -0.47 -0.01 -0.18 -0.04 7.38 6.67 1wspA1 PHE 794 HZ -1.20 -0.01 -0.16 -0.04 7.32 5.92 1wspA1 LYS 795 H 0.22 0.45 0.28 -0.55 8.42 8.81 1wspA1 LYS 795 HA -0.53 0.35 0.65 -0.75 4.32 4.03 1wspA1 LYS 795 HB2 -0.15 -0.06 0.16 -0.04 1.87 1.78 1wspA1 LYS 795 HB3 -0.92 -0.04 0.02 -0.04 1.79 0.82 1wspA1 LYS 795 HG2 -1.08 -0.00 -0.02 -0.04 1.46 0.32 1wspA1 LYS 795 HG3 -0.03 0.05 0.05 -0.04 1.46 1.50 1wspA1 LYS 795 HD2 -0.06 0.01 -0.05 -0.04 1.69 1.55 1wspA1 LYS 795 HD3 -0.09 -0.02 -0.01 -0.04 1.68 1.52 1wspA1 LYS 795 HE2 -1.51 -0.04 -0.06 -0.04 2.99 1.35 1wspA1 LYS 795 HE3 -0.76 0.00 -0.05 -0.04 2.99 2.14 1wspA1 LYS 796 H -0.21 0.43 0.46 -0.55 8.42 8.54 1wspA1 LYS 796 HA 0.17 0.09 0.60 -0.75 4.32 4.42 1wspA1 LYS 796 HB2 0.09 0.10 -0.10 -0.04 1.87 1.93 1wspA1 LYS 796 HB3 0.05 -0.09 0.02 -0.04 1.79 1.73 1wspA1 LYS 796 HG2 0.09 0.31 -0.03 -0.04 1.46 1.79 1wspA1 LYS 796 HG3 0.09 -0.06 0.13 -0.04 1.46 1.58 1wspA1 LYS 796 HD2 0.08 -0.05 -0.01 -0.04 1.69 1.67 1wspA1 LYS 796 HD3 0.07 0.01 -0.00 -0.04 1.68 1.72 1wspA1 LYS 796 HE2 0.05 -0.01 0.05 -0.04 2.99 3.04 1wspA1 LYS 796 HE3 0.06 -0.02 0.06 -0.04 2.99 3.05 1wspA1 VAL 797 H 0.20 0.13 0.17 -0.55 8.24 8.19 1wspA1 VAL 797 HA 0.17 0.22 0.69 -0.75 4.13 4.46 1wspA1 VAL 797 HB 0.11 0.03 0.08 -0.04 2.12 2.29 1wspA1 VAL 797 HG13 0.19 0.00 0.10 -0.04 0.97 1.22 1wspA1 VAL 797 HG23 0.08 -0.01 0.07 -0.04 0.95 1.04 1wspA1 SER 798 H 0.10 0.95 0.30 -0.55 8.46 9.26 1wspA1 SER 798 HA 0.11 0.08 0.75 -0.75 4.49 4.67 1wspA1 SER 798 HB2 0.16 0.07 -0.28 -0.04 3.95 3.87 1wspA1 SER 798 HB3 0.30 0.02 -0.13 -0.04 3.93 4.08 1wspA1 ASP 799 H 0.06 0.19 0.07 -0.55 8.40 8.17 1wspA1 ASP 799 HA 0.04 0.12 0.49 -0.75 4.63 4.52 1wspA1 ASP 799 HB2 -0.00 0.04 -0.00 -0.04 2.71 2.71 1wspA1 ASP 799 HB3 0.02 0.03 0.12 -0.04 2.70 2.83 1wspA1 GLU 800 H -0.00 0.02 -0.33 -0.55 8.60 7.74 1wspA1 GLU 800 HA -0.16 0.11 0.30 -0.75 4.29 3.79 1wspA1 GLU 800 HB2 -0.46 0.02 0.12 -0.04 2.09 1.73 1wspA1 GLU 800 HB3 -0.15 0.00 0.05 -0.04 1.99 1.85 1wspA1 GLU 800 HG2 -0.01 -0.05 0.01 -0.04 2.34 2.25 1wspA1 GLU 800 HG3 -0.00 0.02 -0.16 -0.04 2.34 2.16 1wspA1 PHE 801 H 0.08 0.50 -0.77 -0.55 8.34 7.60 1wspA1 PHE 801 HA -0.00 0.14 0.78 -0.75 4.62 4.79 1wspA1 PHE 801 HB2 -0.01 0.07 -0.19 -0.04 3.15 2.98 1wspA1 PHE 801 HB3 -0.01 -0.09 -0.10 -0.04 3.06 2.82 1wspA1 PHE 801 HD2 -0.00 -0.07 -0.11 -0.04 7.28 7.05 1wspA1 PHE 801 HE2 0.01 -0.02 -0.05 -0.04 7.38 7.27 1wspA1 PHE 801 HZ 0.01 -0.02 -0.04 -0.04 7.32 7.24 1wspA1 ASP 802 H 0.17 0.14 0.12 -0.55 8.40 8.28 1wspA1 ASP 802 HA 0.05 0.15 0.12 -0.75 4.63 4.19 1wspA1 ASP 802 HB2 0.06 -0.02 0.08 -0.04 2.71 2.79 1wspA1 ASP 802 HB3 0.03 0.04 0.06 -0.04 2.70 2.79 1wspA1 CYS 803 H 0.07 0.07 -0.09 -0.55 8.50 8.00 1wspA1 CYS 803 HA 0.03 0.23 0.86 -0.75 4.58 4.95 1wspA1 CYS 803 HB2 0.00 -0.02 0.12 -0.04 2.97 3.03 1wspA1 CYS 803 HB3 -0.01 0.01 0.25 -0.04 2.97 3.18 1wspA1 GLY 804 H 0.07 0.41 -0.52 -0.55 8.43 7.85 1wspA1 GLY 804 HA2 0.08 0.10 0.32 -0.51 4.01 3.99 1wspA1 GLY 804 HA3 0.07 0.02 0.03 -0.51 4.01 3.62 1wspA1 VAL 805 H -0.04 0.52 -0.10 -0.55 8.24 8.07 1wspA1 VAL 805 HA -0.09 0.22 0.81 -0.75 4.13 4.32 1wspA1 VAL 805 HB -0.26 -0.00 0.03 -0.04 2.12 1.84 1wspA1 VAL 805 HG13 -0.68 -0.00 -0.04 -0.04 0.97 0.20 1wspA1 VAL 805 HG23 -0.09 0.04 -0.04 -0.04 0.95 0.82 1wspA1 VAL 806 H -0.22 0.57 0.39 -0.55 8.24 8.43 1wspA1 VAL 806 HA -0.31 0.15 0.61 -0.75 4.13 3.83 1wspA1 VAL 806 HB -0.13 -0.01 -0.12 -0.04 2.12 1.83 1wspA1 VAL 806 HG13 -0.42 0.00 -0.18 -0.04 0.97 0.33 1wspA1 VAL 806 HG23 0.00 0.01 -0.14 -0.04 0.95 0.78 1wspA1 PHE 807 H -0.07 0.20 0.01 -0.55 8.34 7.93 1wspA1 PHE 807 HA -0.01 0.23 0.51 -0.75 4.62 4.60 1wspA1 PHE 807 HB2 -0.19 -0.01 0.10 -0.04 3.15 3.01 1wspA1 PHE 807 HB3 -0.04 -0.01 -0.08 -0.04 3.06 2.89 1wspA1 PHE 807 HD2 -0.11 -0.03 -0.23 -0.04 7.28 6.87 1wspA1 PHE 807 HE2 -0.10 0.04 -0.14 -0.04 7.38 7.14 1wspA1 PHE 807 HZ -0.15 0.03 -0.11 -0.04 7.32 7.04 1wspA1 GLU 808 H 0.17 0.65 0.00 -0.55 8.60 8.87 1wspA1 GLU 808 HA 0.14 0.02 0.48 -0.75 4.29 4.18 1wspA1 GLU 808 HB2 0.11 0.01 0.05 -0.04 2.09 2.22 1wspA1 GLU 808 HB3 0.19 0.02 0.09 -0.04 1.99 2.26 1wspA1 GLU 808 HG2 0.10 -0.01 -0.06 -0.04 2.34 2.32 1wspA1 GLU 808 HG3 0.11 0.15 -0.13 -0.04 2.34 2.43 1wspA1 GLU 809 H 0.16 0.10 0.22 -0.55 8.60 8.54 1wspA1 GLU 809 HA -0.14 0.32 0.85 -0.75 4.29 4.57 1wspA1 GLU 809 HB2 0.08 0.01 0.09 -0.04 2.09 2.23 1wspA1 GLU 809 HB3 0.06 -0.06 0.17 -0.04 1.99 2.12 1wspA1 GLU 809 HG2 -0.04 -0.07 -0.38 -0.04 2.34 1.81 1wspA1 GLU 809 HG3 -0.31 0.09 0.04 -0.04 2.34 2.12 1wspA1 VAL 810 H 0.03 0.69 0.36 -0.55 8.24 8.77 1wspA1 VAL 810 HA 0.06 0.11 0.96 -0.75 4.13 4.51 1wspA1 VAL 810 HB 0.24 0.03 -0.03 -0.04 2.12 2.32 1wspA1 VAL 810 HG13 -0.02 -0.02 -0.14 -0.04 0.97 0.75 1wspA1 VAL 810 HG23 0.15 0.05 -0.22 -0.04 0.95 0.88 1wspA1 ARG 811 H 0.03 -0.04 0.18 -0.55 8.46 8.07 1wspA1 ARG 811 HA 0.08 0.25 0.87 -0.75 4.34 4.78 1wspA1 ARG 811 HB2 0.03 -0.00 -0.01 -0.04 1.90 1.88 1wspA1 ARG 811 HB3 0.03 -0.00 -0.05 -0.04 1.80 1.73 1wspA1 ARG 811 HG2 0.03 -0.00 0.00 -0.04 1.67 1.66 1wspA1 ARG 811 HG3 0.05 0.08 0.02 -0.04 1.67 1.79 1wspA1 ARG 811 HD2 0.00 0.01 -0.05 -0.04 3.22 3.14 1wspA1 ARG 811 HD3 0.01 -0.01 -0.22 -0.04 3.22 2.96 1wspA1 GLU 812 H 0.01 -0.01 0.18 -0.55 8.60 8.22 1wspA1 GLU 812 HA 0.00 0.19 0.65 -0.75 4.29 4.37 1wspA1 GLU 812 HB2 -0.00 -0.01 0.15 -0.04 2.09 2.18 1wspA1 GLU 812 HB3 -0.00 -0.02 0.07 -0.04 1.99 2.00 1wspA1 GLU 812 HG2 0.01 0.07 0.01 -0.04 2.34 2.39 1wspA1 GLU 812 HG3 0.01 -0.07 -0.01 -0.04 2.34 2.23 1wspA1 ASP 813 H -0.01 0.24 0.20 -0.55 8.40 8.29 1wspA1 ASP 813 HA -0.05 0.05 0.27 -0.75 4.63 4.14 1wspA1 ASP 813 HB2 -0.01 0.00 0.12 -0.04 2.71 2.78 1wspA1 ASP 813 HB3 -0.02 0.01 0.03 -0.04 2.70 2.68 1wspA1 GLU 814 H -0.02 0.06 -0.24 -0.55 8.60 7.86 1wspA1 GLU 814 HA -0.02 0.13 0.46 -0.75 4.29 4.10 1wspA1 GLU 814 HB2 -0.01 -0.04 0.02 -0.04 2.09 2.02 1wspA1 GLU 814 HB3 -0.01 0.05 0.04 -0.04 1.99 2.04 1wspA1 GLU 814 HG2 -0.01 -0.08 -0.02 -0.04 2.34 2.20 1wspA1 GLU 814 HG3 -0.01 0.04 0.00 -0.04 2.34 2.33 1wspA1 ALA 815 H -0.03 0.33 -0.46 -0.55 8.40 7.69 1wspA1 ALA 815 HA -0.03 0.05 0.29 -0.75 4.34 3.90 1wspA1 ALA 815 HB3 -0.03 0.02 0.07 -0.04 1.41 1.43 1wspA1 ILE 816 H -0.04 0.11 0.16 -0.55 8.25 7.93 1wspA1 ILE 816 HA -0.07 0.15 0.75 -0.75 4.18 4.26 1wspA1 ILE 816 HB -0.03 -0.04 0.07 -0.04 1.89 1.85 1wspA1 ILE 816 HG12 -0.02 -0.07 0.07 -0.04 1.49 1.43 1wspA1 ILE 816 HG13 -0.02 0.00 -0.01 -0.04 1.21 1.14 1wspA1 ILE 816 HG23 -0.04 0.05 -0.11 -0.04 0.93 0.79 1wspA1 ILE 816 HD13 -0.02 0.01 -0.17 -0.04 0.88 0.65 1wspA1 LEU 817 H -0.16 0.64 0.30 -0.55 8.37 8.59 1wspA1 LEU 817 HA -0.32 0.02 0.29 -0.75 4.35 3.59 1wspA1 LEU 817 HB2 -0.31 -0.02 0.00 -0.04 1.64 1.28 1wspA1 LEU 817 HB3 -0.88 0.06 -0.04 -0.04 1.64 0.75 1wspA1 LEU 817 HG -0.31 -0.00 -0.31 -0.04 1.64 0.97 1wspA1 LEU 817 HD13 -0.68 -0.01 -0.20 -0.04 0.93 -0.01 1wspA1 LEU 817 HD23 -0.85 -0.02 -0.19 -0.04 0.89 -0.22 1wspA1 PRO 818 HA 0.01 0.04 0.48 -0.51 4.44 4.45 1wspA1 PRO 818 HB2 0.10 0.08 0.02 -0.04 2.28 2.44 1wspA1 PRO 818 HB3 0.05 -0.02 0.12 -0.04 2.02 2.13 1wspA1 PRO 818 HG2 0.16 0.09 -0.08 -0.04 2.03 2.17 1wspA1 PRO 818 HG3 0.12 0.00 0.00 -0.04 2.03 2.12 1wspA1 PRO 818 HD2 -0.27 0.03 0.14 -0.04 3.68 3.54 1wspA1 PRO 818 HD3 -0.05 0.12 0.15 -0.04 3.65 3.83 1wspA1 VAL 819 H 0.05 0.11 0.19 -0.55 8.24 8.04 1wspA1 VAL 819 HA 0.09 0.28 0.89 -0.75 4.13 4.63 1wspA1 VAL 819 HB 0.03 -0.09 0.13 -0.04 2.12 2.15 1wspA1 VAL 819 HG13 0.03 -0.04 -0.40 -0.04 0.97 0.53 1wspA1 VAL 819 HG23 0.02 0.03 -0.12 -0.04 0.95 0.83 1wspA1 PHE 820 H 0.23 0.64 0.28 -0.55 8.34 8.94 1wspA1 PHE 820 HA 0.02 0.07 0.98 -0.75 4.62 4.95 1wspA1 PHE 820 HB2 0.04 0.18 -0.14 -0.04 3.15 3.20 1wspA1 PHE 820 HB3 0.06 -0.00 0.06 -0.04 3.06 3.13 1wspA1 PHE 820 HD2 0.02 -0.02 -0.15 -0.04 7.28 7.08 1wspA1 PHE 820 HE2 -0.01 0.01 -0.10 -0.04 7.38 7.24 1wspA1 PHE 820 HZ -0.02 0.02 -0.07 -0.04 7.32 7.21 1wspA1 GLU 821 H -0.59 0.15 0.12 -0.55 8.60 7.72 1wspA1 GLU 821 HA -0.22 0.03 0.32 -0.75 4.29 3.67 1wspA1 GLU 821 HB2 -0.13 0.08 0.15 -0.04 2.09 2.15 1wspA1 GLU 821 HB3 -0.18 0.02 0.15 -0.04 1.99 1.94 1wspA1 GLU 821 HG2 -0.68 0.02 0.04 -0.04 2.34 1.68 1wspA1 GLU 821 HG3 -1.66 -0.11 -0.17 -0.04 2.34 0.35 1wspA1 GLU 822 H -0.04 0.08 -0.48 -0.55 8.60 7.62 1wspA1 GLU 822 HA -0.00 -0.00 0.24 -0.75 4.29 3.77 1wspA1 GLU 822 HB2 -0.01 0.30 0.11 -0.04 2.09 2.45 1wspA1 GLU 822 HB3 0.00 -0.03 0.09 -0.04 1.99 2.01 1wspA1 GLU 822 HG2 -0.03 -0.01 -0.08 -0.04 2.34 2.18 1wspA1 GLU 822 HG3 -0.04 -0.08 -0.44 -0.04 2.34 1.73 1wspA1 LYS 823 H 0.05 0.60 -0.58 -0.55 8.42 7.94 1wspA1 LYS 823 HA 0.07 0.16 1.03 -0.75 4.32 4.83 1wspA1 LYS 823 HB2 0.14 -0.01 -0.08 -0.04 1.87 1.88 1wspA1 LYS 823 HB3 0.10 -0.02 0.06 -0.04 1.79 1.89 1wspA1 LYS 823 HG2 0.05 -0.04 -0.10 -0.04 1.46 1.32 1wspA1 LYS 823 HG3 0.05 0.23 0.00 -0.04 1.46 1.70 1wspA1 LYS 823 HD2 0.09 -0.02 -0.06 -0.04 1.69 1.66 1wspA1 LYS 823 HD3 0.05 -0.05 -0.04 -0.04 1.68 1.61 1wspA1 LYS 823 HE2 0.06 -0.05 -0.03 -0.04 2.99 2.94 1wspA1 LYS 823 HE3 0.04 0.01 0.01 -0.04 2.99 3.01 1wspA1 ILE 824 H 0.13 0.70 0.33 -0.55 8.25 8.86 1wspA1 ILE 824 HA 0.18 0.16 1.02 -0.75 4.18 4.78 1wspA1 ILE 824 HB 0.18 -0.02 0.28 -0.04 1.89 2.30 1wspA1 ILE 824 HG12 0.04 0.27 -0.07 -0.04 1.49 1.69 1wspA1 ILE 824 HG13 0.07 -0.05 -0.15 -0.04 1.21 1.04 1wspA1 ILE 824 HG23 0.16 0.01 -0.15 -0.04 0.93 0.90 1wspA1 ILE 824 HD13 0.00 -0.04 -0.13 -0.04 0.88 0.68 1wspA1 ILE 825 H 0.29 0.20 0.12 -0.55 8.25 8.31 1wspA1 ILE 825 HA 0.30 0.32 1.05 -0.75 4.18 5.10 1wspA1 ILE 825 HB 0.23 -0.10 0.22 -0.04 1.89 2.20 1wspA1 ILE 825 HG12 0.23 0.05 -0.10 -0.04 1.49 1.63 1wspA1 ILE 825 HG13 0.25 -0.03 -0.27 -0.04 1.21 1.11 1wspA1 ILE 825 HG23 0.38 -0.00 -0.15 -0.04 0.93 1.12 1wspA1 ILE 825 HD13 0.27 -0.01 -0.06 -0.04 0.88 1.04 1wspA1 GLY 826 H 0.41 0.74 0.45 -0.55 8.43 9.48 1wspA1 GLY 826 HA2 -0.16 0.32 1.15 -0.51 4.01 4.81 1wspA1 GLY 826 HA3 0.01 -0.01 0.33 -0.51 4.01 3.83 1wspA1 LYS 827 H -0.23 0.72 0.37 -0.55 8.42 8.73 1wspA1 LYS 827 HA 0.09 0.19 0.91 -0.75 4.32 4.76 1wspA1 LYS 827 HB2 -0.36 -0.08 0.12 -0.04 1.87 1.51 1wspA1 LYS 827 HB3 -0.28 0.01 -0.04 -0.04 1.79 1.43 1wspA1 LYS 827 HG2 -0.23 0.03 -0.27 -0.04 1.46 0.96 1wspA1 LYS 827 HG3 -1.93 -0.04 -0.12 -0.04 1.46 -0.67 1wspA1 LYS 827 HD2 -0.29 0.02 -0.05 -0.04 1.69 1.34 1wspA1 LYS 827 HD3 -0.45 0.03 -0.06 -0.04 1.68 1.15 1wspA1 LYS 827 HE2 -0.73 -0.01 -0.08 -0.04 2.99 2.14 1wspA1 LYS 827 HE3 -0.94 -0.04 -0.08 -0.04 2.99 1.89 1wspA1 VAL 828 H 0.15 0.74 0.28 -0.55 8.24 8.86 1wspA1 VAL 828 HA -0.10 0.28 1.10 -0.75 4.13 4.66 1wspA1 VAL 828 HB 0.11 -0.09 0.21 -0.04 2.12 2.31 1wspA1 VAL 828 HG13 -0.32 -0.00 -0.18 -0.04 0.97 0.42 1wspA1 VAL 828 HG23 0.24 0.01 -0.16 -0.04 0.95 1.00 1wspA1 GLU 829 H -0.11 0.63 0.27 -0.55 8.60 8.84 1wspA1 GLU 829 HA -0.07 0.07 1.02 -0.75 4.29 4.54 1wspA1 GLU 829 HB2 0.05 -0.04 0.07 -0.04 2.09 2.12 1wspA1 GLU 829 HB3 -0.03 0.11 -0.05 -0.04 1.99 1.98 1wspA1 GLU 829 HG2 -0.02 -0.07 -0.45 -0.04 2.34 1.76 1wspA1 GLU 829 HG3 -0.05 -0.00 -0.13 -0.04 2.34 2.12 1wspA1 LYS 830 H -0.06 0.10 0.16 -0.55 8.42 8.07 1wspA1 LYS 830 HA -0.44 0.17 0.72 -0.75 4.32 4.01 1wspA1 LYS 830 HB2 -0.14 -0.05 0.11 -0.04 1.87 1.75 1wspA1 LYS 830 HB3 -0.13 -0.01 0.10 -0.04 1.79 1.71 1wspA1 LYS 830 HG2 -0.23 0.21 -0.14 -0.04 1.46 1.26 1wspA1 LYS 830 HG3 -0.50 -0.00 0.08 -0.04 1.46 0.99 1wspA1 LYS 830 HD2 -0.13 -0.04 0.00 -0.04 1.69 1.49 1wspA1 LYS 830 HD3 -0.09 -0.05 0.01 -0.04 1.68 1.50 1wspA1 LYS 830 HE2 -0.08 -0.05 -0.07 -0.04 2.99 2.76 1wspA1 LYS 830 HE3 -0.09 0.19 -0.13 -0.04 2.99 2.92 1wspA1 VAL 831 H -0.27 0.55 0.29 -0.55 8.24 8.26 1wspA1 VAL 831 HA -0.09 0.02 0.60 -0.75 4.13 3.91 1wspA1 VAL 831 HB -0.11 -0.02 -0.01 -0.04 2.12 1.95 1wspA1 VAL 831 HG13 -0.05 -0.02 -0.07 -0.04 0.97 0.79 1wspA1 VAL 831 HG23 -0.13 0.09 -0.29 -0.04 0.95 0.59 1wspA1 ASP 832 H -0.06 0.06 0.07 -0.55 8.40 7.92 1wspA1 ASP 832 HA -0.04 0.03 0.17 -0.75 4.63 4.03 1wspA1 ASP 832 HB2 -0.06 -0.04 -0.25 -0.04 2.71 2.33 1wspA1 ASP 832 HB3 -0.06 0.15 0.32 -0.04 2.70 3.06