============================================================================= 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. PHE 15 1.000 -9.186 -7.805 3.133 -99.200 -91.000 HIS 27 0.900 -15.736 -10.814 14.633 -99.200 -91.000 PHE 36 1.000 -9.790 -2.359 2.186 -99.200 -91.000 TYR 39 0.840 -15.200 4.325 9.507 -99.200 -91.000 HIS 50 0.900 6.607 -4.802 -8.605 -99.200 -91.000 HIS 52 0.900 3.309 3.336 -2.890 -99.200 -91.000 HIS 70 0.900 19.046 1.219 15.744 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kleA8 ASP 724 HA -0.01 0.03 0.18 -0.75 4.63 4.08 2kleA8 ASP 724 HB2 -0.00 -0.10 0.06 -0.04 2.71 2.62 2kleA8 ASP 724 HB3 -0.01 0.03 -0.08 -0.04 2.70 2.61 2kleA8 ILE 725 H -0.01 0.14 0.09 -0.55 8.25 7.92 2kleA8 ILE 725 HA -0.02 0.06 0.38 -0.75 4.18 3.84 2kleA8 ILE 725 HB -0.01 -0.01 0.10 -0.04 1.89 1.93 2kleA8 ILE 725 HG12 -0.01 0.01 0.02 -0.04 1.49 1.46 2kleA8 ILE 725 HG13 -0.01 0.01 0.08 -0.04 1.21 1.24 2kleA8 ILE 725 HG23 -0.02 -0.02 -0.02 -0.04 0.93 0.83 2kleA8 ILE 725 HD13 -0.01 -0.00 0.02 -0.04 0.88 0.85 2kleA8 SER 726 H -0.01 0.12 -0.15 -0.55 8.46 7.87 2kleA8 SER 726 HA -0.01 0.05 0.51 -0.75 4.49 4.29 2kleA8 SER 726 HB2 -0.01 0.04 0.01 -0.04 3.95 3.95 2kleA8 SER 726 HB3 -0.01 0.03 -0.07 -0.04 3.93 3.83 2kleA8 GLU 727 H -0.01 0.15 0.06 -0.55 8.60 8.26 2kleA8 GLU 727 HA -0.02 0.19 0.65 -0.75 4.29 4.36 2kleA8 GLU 727 HB2 -0.01 0.01 0.13 -0.04 2.09 2.19 2kleA8 GLU 727 HB3 -0.01 0.06 0.00 -0.04 1.99 2.00 2kleA8 GLU 727 HG2 -0.00 -0.00 0.04 -0.04 2.34 2.34 2kleA8 GLU 727 HG3 -0.01 0.12 0.05 -0.04 2.34 2.46 2kleA8 SER 728 H -0.02 0.38 -0.00 -0.55 8.46 8.27 2kleA8 SER 728 HA -0.02 0.19 0.64 -0.75 4.49 4.56 2kleA8 SER 728 HB2 -0.02 -0.48 0.09 -0.04 3.95 3.49 2kleA8 SER 728 HB3 -0.02 0.15 -0.05 -0.04 3.93 3.97 2kleA8 LEU 729 H -0.02 -0.05 -0.21 -0.55 8.37 7.54 2kleA8 LEU 729 HA -0.01 0.14 0.15 -0.75 4.35 3.88 2kleA8 LEU 729 HB2 -0.01 0.39 0.45 -0.04 1.64 2.42 2kleA8 LEU 729 HB3 -0.02 -0.23 0.06 -0.04 1.64 1.42 2kleA8 LEU 729 HG -0.01 -0.02 -0.02 -0.04 1.64 1.55 2kleA8 LEU 729 HD13 -0.01 0.02 -0.00 -0.04 0.93 0.90 2kleA8 LEU 729 HD23 -0.01 0.01 0.04 -0.04 0.89 0.88 2kleA8 ARG 730 H -0.02 0.20 0.06 -0.55 8.46 8.15 2kleA8 ARG 730 HA -0.02 0.25 0.29 -0.75 4.34 4.11 2kleA8 ARG 730 HB2 -0.02 0.02 -0.06 -0.04 1.90 1.80 2kleA8 ARG 730 HB3 -0.01 0.08 0.05 -0.04 1.80 1.87 2kleA8 ARG 730 HG2 -0.01 0.04 0.08 -0.04 1.67 1.74 2kleA8 ARG 730 HG3 -0.02 -0.12 0.07 -0.04 1.67 1.57 2kleA8 ARG 730 HD2 -0.01 0.03 0.01 -0.04 3.22 3.21 2kleA8 ARG 730 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.11 2kleA8 GLN 731 H -0.03 0.06 -0.09 -0.55 8.47 7.87 2kleA8 GLN 731 HA -0.03 0.19 0.55 -0.75 4.36 4.31 2kleA8 GLN 731 HB2 -0.03 0.05 0.06 -0.04 2.15 2.19 2kleA8 GLN 731 HB3 -0.03 -0.08 0.06 -0.04 2.02 1.92 2kleA8 GLN 731 HG2 -0.04 -0.04 0.01 -0.04 2.40 2.29 2kleA8 GLN 731 HG3 -0.03 0.06 -0.22 -0.04 2.39 2.16 2kleA8 GLN 731 HE21 -0.03 0.02 -0.21 -0.04 6.97 6.70 2kleA8 GLN 731 HE22 -0.03 -0.24 -0.06 -0.04 7.69 7.32 2kleA8 GLY 732 H -0.03 -0.11 -0.20 -0.55 8.43 7.55 2kleA8 GLY 732 HA2 -0.03 0.18 0.17 -0.51 4.01 3.82 2kleA8 GLY 732 HA3 -0.02 -0.17 0.36 -0.51 4.01 3.67 2kleA8 GLY 733 H -0.03 0.02 -1.20 -0.55 8.43 6.68 2kleA8 GLY 733 HA2 -0.04 0.21 0.78 -0.51 4.01 4.45 2kleA8 GLY 733 HA3 -0.03 0.04 0.34 -0.51 4.01 3.85 2kleA8 GLY 734 H -0.06 0.23 -0.20 -0.55 8.43 7.86 2kleA8 GLY 734 HA2 -0.10 0.02 0.28 -0.51 4.01 3.70 2kleA8 GLY 734 HA3 -0.08 0.12 0.69 -0.51 4.01 4.23 2kleA8 LYS 735 H -0.05 0.43 0.29 -0.55 8.42 8.53 2kleA8 LYS 735 HA -0.05 0.24 0.96 -0.75 4.32 4.71 2kleA8 LYS 735 HB2 -0.02 0.20 0.22 -0.04 1.87 2.23 2kleA8 LYS 735 HB3 -0.08 -0.20 -0.14 -0.04 1.79 1.33 2kleA8 LYS 735 HG2 -0.02 -0.01 -0.42 -0.04 1.46 0.97 2kleA8 LYS 735 HG3 -0.02 -0.12 -0.07 -0.04 1.46 1.21 2kleA8 LYS 735 HD2 -0.04 0.11 0.11 -0.04 1.69 1.84 2kleA8 LYS 735 HD3 -0.02 -0.05 -0.12 -0.04 1.68 1.45 2kleA8 LYS 735 HE2 -0.05 -0.08 -0.00 -0.04 2.99 2.82 2kleA8 LYS 735 HE3 -0.08 -0.09 -0.01 -0.04 2.99 2.78 2kleA8 LEU 736 H 0.02 0.38 0.22 -0.55 8.37 8.45 2kleA8 LEU 736 HA -0.03 0.16 0.95 -0.75 4.35 4.67 2kleA8 LEU 736 HB2 -0.01 -0.11 0.06 -0.04 1.64 1.54 2kleA8 LEU 736 HB3 -0.04 -0.00 0.03 -0.04 1.64 1.58 2kleA8 LEU 736 HG -0.01 0.12 -0.33 -0.04 1.64 1.39 2kleA8 LEU 736 HD13 0.05 0.00 -0.02 -0.04 0.93 0.93 2kleA8 LEU 736 HD23 -0.01 0.01 -0.04 -0.04 0.89 0.81 2kleA8 ASN 737 H -0.04 0.20 0.08 -0.55 8.53 8.23 2kleA8 ASN 737 HA -0.01 0.01 0.81 -0.75 4.76 4.82 2kleA8 ASN 737 HB2 -0.00 -0.15 -0.07 -0.04 2.88 2.62 2kleA8 ASN 737 HB3 0.04 0.10 -0.02 -0.04 2.79 2.87 2kleA8 ASN 737 HD21 0.03 -0.00 -0.33 -0.04 7.03 6.69 2kleA8 ASN 737 HD22 0.04 0.05 -0.16 -0.04 7.74 7.62 2kleA8 PHE 738 H 0.07 0.57 -0.51 -0.55 8.34 7.93 2kleA8 PHE 738 HA -0.23 0.06 0.39 -0.75 4.62 4.09 2kleA8 PHE 738 HB2 -0.09 0.39 0.24 -0.04 3.15 3.65 2kleA8 PHE 738 HB3 0.01 -0.16 0.23 -0.04 3.06 3.11 2kleA8 PHE 738 HD2 -0.00 -0.01 -0.02 -0.04 7.28 7.21 2kleA8 PHE 738 HE2 0.13 -0.05 -0.16 -0.04 7.38 7.26 2kleA8 PHE 738 HZ 0.09 -0.06 0.09 -0.04 7.32 7.39 2kleA8 ASP 739 H 0.09 0.17 -0.09 -0.55 8.40 8.03 2kleA8 ASP 739 HA -0.34 0.13 0.29 -0.75 4.63 3.95 2kleA8 ASP 739 HB2 0.03 -0.01 0.06 -0.04 2.71 2.74 2kleA8 ASP 739 HB3 -0.04 0.06 -0.01 -0.04 2.70 2.67 2kleA8 GLU 740 H -0.04 -0.01 -0.47 -0.55 8.60 7.53 2kleA8 GLU 740 HA -0.05 0.21 0.69 -0.75 4.29 4.39 2kleA8 GLU 740 HB2 -0.02 0.00 -0.04 -0.04 2.09 2.00 2kleA8 GLU 740 HB3 -0.03 -0.06 -0.05 -0.04 1.99 1.81 2kleA8 GLU 740 HG2 -0.02 0.05 -0.12 -0.04 2.34 2.21 2kleA8 GLU 740 HG3 -0.03 -0.05 -0.00 -0.04 2.34 2.21 2kleA8 LEU 741 H -0.08 0.88 0.04 -0.55 8.37 8.66 2kleA8 LEU 741 HA -0.06 0.03 0.36 -0.75 4.35 3.92 2kleA8 LEU 741 HB2 -0.08 -0.20 0.00 -0.04 1.64 1.32 2kleA8 LEU 741 HB3 -0.13 0.21 0.09 -0.04 1.64 1.77 2kleA8 LEU 741 HG -0.07 -0.04 -0.14 -0.04 1.64 1.36 2kleA8 LEU 741 HD13 -0.05 -0.00 -0.02 -0.04 0.93 0.82 2kleA8 LEU 741 HD23 -0.09 0.01 -0.12 -0.04 0.89 0.64 2kleA8 ARG 742 H -0.16 0.28 -0.62 -0.55 8.46 7.41 2kleA8 ARG 742 HA -0.11 0.08 0.13 -0.75 4.34 3.70 2kleA8 ARG 742 HB2 -0.11 0.08 -0.13 -0.04 1.90 1.69 2kleA8 ARG 742 HB3 -0.13 -0.07 -0.05 -0.04 1.80 1.51 2kleA8 ARG 742 HG2 -0.26 0.04 0.01 -0.04 1.67 1.42 2kleA8 ARG 742 HG3 -0.24 -0.02 0.03 -0.04 1.67 1.40 2kleA8 ARG 742 HD2 -0.26 -0.04 -0.08 -0.04 3.22 2.81 2kleA8 ARG 742 HD3 -0.45 0.15 -0.06 -0.04 3.22 2.83 2kleA8 GLN 743 H -0.07 0.47 -0.44 -0.55 8.47 7.88 2kleA8 GLN 743 HA -0.04 0.02 0.21 -0.75 4.36 3.79 2kleA8 GLN 743 HB2 -0.05 0.38 0.25 -0.04 2.15 2.70 2kleA8 GLN 743 HB3 -0.04 -0.15 -0.01 -0.04 2.02 1.79 2kleA8 GLN 743 HG2 -0.03 -0.09 0.03 -0.04 2.40 2.28 2kleA8 GLN 743 HG3 -0.03 0.05 0.07 -0.04 2.39 2.43 2kleA8 GLN 743 HE21 -0.05 0.13 0.18 -0.04 6.97 7.19 2kleA8 GLN 743 HE22 -0.03 -0.06 0.06 -0.04 7.69 7.62 2kleA8 ASP 744 H -0.05 0.20 -0.75 -0.55 8.40 7.25 2kleA8 ASP 744 HA -0.03 0.02 0.51 -0.75 4.63 4.38 2kleA8 ASP 744 HB2 -0.04 -0.06 0.11 -0.04 2.71 2.68 2kleA8 ASP 744 HB3 -0.03 0.05 0.01 -0.04 2.70 2.69 2kleA8 LEU 745 H -0.05 0.37 0.02 -0.55 8.37 8.15 2kleA8 LEU 745 HA -0.03 0.23 0.79 -0.75 4.35 4.59 2kleA8 LEU 745 HB2 -0.03 -0.01 0.11 -0.04 1.64 1.67 2kleA8 LEU 745 HB3 -0.02 0.01 -0.04 -0.04 1.64 1.55 2kleA8 LEU 745 HG -0.04 0.11 -0.03 -0.04 1.64 1.64 2kleA8 LEU 745 HD13 -0.06 -0.03 -0.25 -0.04 0.93 0.54 2kleA8 LEU 745 HD23 -0.01 -0.02 -0.07 -0.04 0.89 0.75 2kleA8 LYS 746 H -0.04 0.24 -0.33 -0.55 8.42 7.74 2kleA8 LYS 746 HA -0.06 -0.16 0.37 -0.75 4.32 3.72 2kleA8 LYS 746 HB2 -0.04 0.05 0.07 -0.04 1.87 1.91 2kleA8 LYS 746 HB3 -0.04 -0.06 -0.06 -0.04 1.79 1.59 2kleA8 LYS 746 HG2 -0.06 -0.16 -0.46 -0.04 1.46 0.73 2kleA8 LYS 746 HG3 -0.04 0.11 -0.15 -0.04 1.46 1.33 2kleA8 LYS 746 HD2 -0.03 0.03 -0.03 -0.04 1.69 1.62 2kleA8 LYS 746 HD3 -0.04 -0.04 -0.06 -0.04 1.68 1.50 2kleA8 LYS 746 HE2 -0.04 -0.04 -0.09 -0.04 2.99 2.77 2kleA8 LYS 746 HE3 -0.03 0.00 -0.02 -0.04 2.99 2.90 2kleA8 GLY 747 H -0.06 -0.01 0.16 -0.55 8.43 7.97 2kleA8 GLY 747 HA2 -0.05 -0.08 0.41 -0.51 4.01 3.78 2kleA8 GLY 747 HA3 -0.04 0.21 0.78 -0.51 4.01 4.45 2kleA8 LYS 748 H -0.05 -0.07 0.21 -0.55 8.42 7.96 2kleA8 LYS 748 HA -0.03 0.12 0.49 -0.75 4.32 4.15 2kleA8 LYS 748 HB2 0.00 -0.03 0.06 -0.04 1.87 1.86 2kleA8 LYS 748 HB3 -0.02 0.33 -0.31 -0.04 1.79 1.75 2kleA8 LYS 748 HG2 0.03 -0.07 -0.34 -0.04 1.46 1.04 2kleA8 LYS 748 HG3 0.01 0.00 -0.13 -0.04 1.46 1.31 2kleA8 LYS 748 HD2 -0.05 0.14 -0.11 -0.04 1.69 1.63 2kleA8 LYS 748 HD3 -0.04 -0.24 -0.12 -0.04 1.68 1.24 2kleA8 LYS 748 HE2 0.01 -0.04 -0.06 -0.04 2.99 2.86 2kleA8 LYS 748 HE3 0.00 -0.02 -0.11 -0.04 2.99 2.82 2kleA8 GLY 749 H -0.03 -0.02 0.23 -0.55 8.43 8.06 2kleA8 GLY 749 HA2 0.02 0.31 1.04 -0.51 4.01 4.87 2kleA8 GLY 749 HA3 0.06 -0.01 0.18 -0.51 4.01 3.73 2kleA8 HIS 750 H 0.20 0.11 0.10 -0.55 8.41 8.28 2kleA8 HIS 750 HA 0.02 0.20 0.66 -0.75 4.63 4.75 2kleA8 HIS 750 HB2 0.02 -0.10 0.25 -0.04 3.26 3.40 2kleA8 HIS 750 HB3 0.02 0.04 0.09 -0.04 3.20 3.31 2kleA8 HIS 750 HD2 0.01 0.02 0.01 -0.04 6.97 6.96 2kleA8 HIS 750 HE1 0.00 0.05 -0.02 -0.04 7.75 7.74 2kleA8 THR 751 H 0.16 0.09 0.17 -0.55 8.28 8.15 2kleA8 THR 751 HA 0.09 0.31 0.94 -0.75 4.39 4.98 2kleA8 THR 751 HB 0.07 -0.14 0.08 -0.04 4.32 4.29 2kleA8 THR 751 HG23 0.06 0.05 -0.01 -0.04 1.22 1.28 2kleA8 ASP 752 H 0.12 0.28 0.17 -0.55 8.40 8.42 2kleA8 ASP 752 HA 0.40 0.09 0.32 -0.75 4.63 4.69 2kleA8 ASP 752 HB2 0.16 0.01 0.12 -0.04 2.71 2.96 2kleA8 ASP 752 HB3 0.42 0.04 0.06 -0.04 2.70 3.18 2kleA8 ALA 753 H 0.09 0.08 -0.27 -0.55 8.40 7.75 2kleA8 ALA 753 HA -0.02 0.12 0.30 -0.75 4.34 3.98 2kleA8 ALA 753 HB3 0.01 0.03 0.04 -0.04 1.41 1.46 2kleA8 GLU 754 H 0.07 0.12 -0.21 -0.55 8.60 8.03 2kleA8 GLU 754 HA 0.02 0.11 0.47 -0.75 4.29 4.14 2kleA8 GLU 754 HB2 0.10 0.12 0.23 -0.04 2.09 2.49 2kleA8 GLU 754 HB3 0.08 0.05 0.02 -0.04 1.99 2.10 2kleA8 GLU 754 HG2 0.02 0.09 0.08 -0.04 2.34 2.49 2kleA8 GLU 754 HG3 0.04 -0.05 0.08 -0.04 2.34 2.37 2kleA8 ILE 755 H 0.16 0.35 -0.19 -0.55 8.25 8.01 2kleA8 ILE 755 HA 0.19 0.08 0.35 -0.75 4.18 4.04 2kleA8 ILE 755 HB 0.55 0.06 0.02 -0.04 1.89 2.49 2kleA8 ILE 755 HG12 0.14 0.02 -0.11 -0.04 1.49 1.50 2kleA8 ILE 755 HG13 0.16 -0.01 -0.02 -0.04 1.21 1.31 2kleA8 ILE 755 HG23 0.28 0.01 -0.09 -0.04 0.93 1.08 2kleA8 ILE 755 HD13 0.13 -0.04 -0.42 -0.04 0.88 0.51 2kleA8 GLU 756 H 0.04 0.58 -0.06 -0.55 8.60 8.61 2kleA8 GLU 756 HA -0.22 0.02 0.36 -0.75 4.29 3.70 2kleA8 GLU 756 HB2 -0.76 0.05 0.09 -0.04 2.09 1.43 2kleA8 GLU 756 HB3 -0.27 0.02 0.06 -0.04 1.99 1.75 2kleA8 GLU 756 HG2 -0.40 0.06 -0.09 -0.04 2.34 1.87 2kleA8 GLU 756 HG3 -0.67 -0.05 0.04 -0.04 2.34 1.62 2kleA8 ALA 757 H -0.15 0.42 -0.19 -0.55 8.40 7.93 2kleA8 ALA 757 HA -0.29 0.11 0.64 -0.75 4.34 4.05 2kleA8 ALA 757 HB3 -0.08 0.03 0.11 -0.04 1.41 1.42 2kleA8 ILE 758 H -0.03 0.44 -0.11 -0.55 8.25 8.01 2kleA8 ILE 758 HA 0.08 0.04 0.21 -0.75 4.18 3.76 2kleA8 ILE 758 HB 0.06 0.10 0.17 -0.04 1.89 2.17 2kleA8 ILE 758 HG12 0.13 -0.02 0.07 -0.04 1.49 1.63 2kleA8 ILE 758 HG13 -0.02 -0.00 0.01 -0.04 1.21 1.16 2kleA8 ILE 758 HG23 0.13 -0.01 0.08 -0.04 0.93 1.10 2kleA8 ILE 758 HD13 0.03 -0.00 -0.21 -0.04 0.88 0.66 2kleA8 PHE 759 H 0.10 0.52 -0.24 -0.55 8.34 8.16 2kleA8 PHE 759 HA 0.10 -0.02 0.28 -0.75 4.62 4.23 2kleA8 PHE 759 HB2 0.09 -0.14 0.03 -0.04 3.15 3.09 2kleA8 PHE 759 HB3 0.11 0.15 0.10 -0.04 3.06 3.37 2kleA8 PHE 759 HD2 0.06 -0.05 -0.33 -0.04 7.28 6.92 2kleA8 PHE 759 HE2 -0.29 -0.01 -0.34 -0.04 7.38 6.70 2kleA8 PHE 759 HZ -0.07 0.05 0.03 -0.04 7.32 7.29 2kleA8 THR 760 H -0.53 0.34 -0.53 -0.55 8.28 7.01 2kleA8 THR 760 HA -0.11 0.03 0.21 -0.75 4.39 3.76 2kleA8 THR 760 HB -0.29 0.14 0.19 -0.04 4.32 4.32 2kleA8 THR 760 HG23 -0.13 0.01 0.03 -0.04 1.22 1.08 2kleA8 LYS 761 H -0.05 0.22 -0.33 -0.55 8.42 7.71 2kleA8 LYS 761 HA -0.08 0.21 0.92 -0.75 4.32 4.61 2kleA8 LYS 761 HB2 -0.08 -0.04 0.05 -0.04 1.87 1.75 2kleA8 LYS 761 HB3 -0.14 0.00 0.09 -0.04 1.79 1.71 2kleA8 LYS 761 HG2 -0.31 0.01 -0.03 -0.04 1.46 1.09 2kleA8 LYS 761 HG3 -0.13 0.02 0.06 -0.04 1.46 1.36 2kleA8 LYS 761 HD2 -0.09 -0.02 -0.01 -0.04 1.69 1.53 2kleA8 LYS 761 HD3 -0.17 -0.03 -0.02 -0.04 1.68 1.42 2kleA8 LYS 761 HE2 -0.10 0.01 0.00 -0.04 2.99 2.85 2kleA8 LYS 761 HE3 -0.09 -0.04 -0.01 -0.04 2.99 2.81 2kleA8 TYR 762 H 0.17 0.57 0.16 -0.55 8.29 8.64 2kleA8 TYR 762 HA 0.03 0.13 0.43 -0.75 4.56 4.39 2kleA8 TYR 762 HB2 0.05 0.07 0.04 -0.04 3.06 3.18 2kleA8 TYR 762 HB3 0.04 -0.06 -0.02 -0.04 2.98 2.90 2kleA8 TYR 762 HD2 0.01 0.03 0.04 -0.04 7.15 7.19 2kleA8 TYR 762 HE2 0.01 -0.02 -0.01 -0.04 6.85 6.78 2kleA8 ASP 763 H 0.21 0.43 0.08 -0.55 8.40 8.57 2kleA8 ASP 763 HA 0.14 0.01 0.41 -0.75 4.63 4.44 2kleA8 ASP 763 HB2 0.37 -0.08 0.18 -0.04 2.71 3.14 2kleA8 ASP 763 HB3 0.27 -0.06 0.02 -0.04 2.70 2.88 2kleA8 GLN 764 H 0.07 0.06 0.15 -0.55 8.47 8.21 2kleA8 GLN 764 HA 0.05 0.19 0.40 -0.75 4.36 4.24 2kleA8 GLN 764 HB2 0.03 -0.13 0.10 -0.04 2.15 2.11 2kleA8 GLN 764 HB3 0.03 0.06 0.04 -0.04 2.02 2.11 2kleA8 GLN 764 HG2 0.02 0.02 0.05 -0.04 2.40 2.45 2kleA8 GLN 764 HG3 0.04 0.08 0.08 -0.04 2.39 2.55 2kleA8 GLN 764 HE21 0.03 -0.01 0.03 -0.04 6.97 6.98 2kleA8 GLN 764 HE22 0.04 0.07 0.03 -0.04 7.69 7.80 2kleA8 ASP 765 H 0.06 -0.10 -0.12 -0.55 8.40 7.69 2kleA8 ASP 765 HA 0.03 0.37 0.92 -0.75 4.63 5.19 2kleA8 ASP 765 HB2 0.02 -0.15 0.08 -0.04 2.71 2.62 2kleA8 ASP 765 HB3 0.02 0.00 0.06 -0.04 2.70 2.74 2kleA8 GLY 766 H 0.14 -0.10 -0.35 -0.55 8.43 7.58 2kleA8 GLY 766 HA2 0.31 0.13 0.07 -0.51 4.01 4.01 2kleA8 GLY 766 HA3 0.10 0.32 0.49 -0.51 4.01 4.41 2kleA8 ASP 767 H 0.13 -0.21 -0.64 -0.55 8.40 7.14 2kleA8 ASP 767 HA 0.16 0.28 0.70 -0.75 4.63 5.02 2kleA8 ASP 767 HB2 0.04 -0.13 0.02 -0.04 2.71 2.60 2kleA8 ASP 767 HB3 0.04 -0.06 -0.11 -0.04 2.70 2.54 2kleA8 GLN 768 H -0.02 0.06 -0.00 -0.55 8.47 7.95 2kleA8 GLN 768 HA -0.15 -0.01 0.13 -0.75 4.36 3.58 2kleA8 GLN 768 HB2 -0.79 -0.04 -0.26 -0.04 2.15 1.02 2kleA8 GLN 768 HB3 -1.76 0.11 -0.02 -0.04 2.02 0.31 2kleA8 GLN 768 HG2 -0.30 -0.06 -0.36 -0.04 2.40 1.64 2kleA8 GLN 768 HG3 -0.25 0.00 -0.13 -0.04 2.39 1.96 2kleA8 GLN 768 HE21 0.01 0.06 -0.05 -0.04 6.97 6.95 2kleA8 GLN 768 HE22 -0.15 -0.07 -0.05 -0.04 7.69 7.37 2kleA8 GLU 769 H -0.02 0.28 0.27 -0.55 8.60 8.58 2kleA8 GLU 769 HA 0.04 -0.29 0.50 -0.75 4.29 3.79 2kleA8 GLU 769 HB2 0.08 -0.05 0.27 -0.04 2.09 2.35 2kleA8 GLU 769 HB3 0.12 0.27 0.51 -0.04 1.99 2.84 2kleA8 GLU 769 HG2 0.10 0.26 -0.33 -0.04 2.34 2.33 2kleA8 GLU 769 HG3 0.06 -0.05 -0.18 -0.04 2.34 2.13 2kleA8 LEU 770 H 0.02 0.58 0.43 -0.55 8.37 8.85 2kleA8 LEU 770 HA 0.04 0.22 0.84 -0.75 4.35 4.70 2kleA8 LEU 770 HB2 0.03 -0.06 0.14 -0.04 1.64 1.72 2kleA8 LEU 770 HB3 0.06 0.09 -0.02 -0.04 1.64 1.72 2kleA8 LEU 770 HG 0.03 0.04 -0.10 -0.04 1.64 1.58 2kleA8 LEU 770 HD13 0.04 -0.01 -0.30 -0.04 0.93 0.61 2kleA8 LEU 770 HD23 0.00 0.03 -0.07 -0.04 0.89 0.81 2kleA8 THR 771 H 0.05 0.16 0.18 -0.55 8.28 8.12 2kleA8 THR 771 HA -0.00 0.17 0.57 -0.75 4.39 4.38 2kleA8 THR 771 HB 0.01 0.05 0.14 -0.04 4.32 4.47 2kleA8 THR 771 HG23 0.06 0.04 0.02 -0.04 1.22 1.29 2kleA8 GLU 772 H -0.15 0.20 0.10 -0.55 8.60 8.21 2kleA8 GLU 772 HA -0.13 0.19 0.43 -0.75 4.29 4.02 2kleA8 GLU 772 HB2 -0.20 0.03 0.03 -0.04 2.09 1.91 2kleA8 GLU 772 HB3 -0.42 -0.03 0.08 -0.04 1.99 1.58 2kleA8 GLU 772 HG2 -0.24 0.08 0.10 -0.04 2.34 2.24 2kleA8 GLU 772 HG3 -0.18 0.04 0.04 -0.04 2.34 2.21 2kleA8 HIS 773 H -0.26 0.01 -0.22 -0.55 8.41 7.39 2kleA8 HIS 773 HA 0.02 0.17 0.25 -0.75 4.63 4.31 2kleA8 HIS 773 HB2 0.02 -0.04 0.03 -0.04 3.26 3.23 2kleA8 HIS 773 HB3 0.01 0.09 0.04 -0.04 3.20 3.30 2kleA8 HIS 773 HD2 0.00 0.07 -0.03 -0.04 6.97 6.97 2kleA8 HIS 773 HE1 -0.00 0.03 0.01 -0.04 7.75 7.75 2kleA8 GLU 774 H 0.09 -0.03 -0.33 -0.55 8.60 7.79 2kleA8 GLU 774 HA 0.07 0.16 0.59 -0.75 4.29 4.35 2kleA8 GLU 774 HB2 0.06 0.00 0.11 -0.04 2.09 2.22 2kleA8 GLU 774 HB3 0.05 0.08 0.10 -0.04 1.99 2.17 2kleA8 GLU 774 HG2 0.06 0.09 0.01 -0.04 2.34 2.46 2kleA8 GLU 774 HG3 0.09 -0.16 0.07 -0.04 2.34 2.29 2kleA8 HIS 775 H 0.13 0.47 -0.13 -0.55 8.41 8.33 2kleA8 HIS 775 HA 0.00 0.17 0.41 -0.75 4.63 4.45 2kleA8 HIS 775 HB2 -0.01 -0.05 0.01 -0.04 3.26 3.17 2kleA8 HIS 775 HB3 -0.03 0.07 0.14 -0.04 3.20 3.34 2kleA8 HIS 775 HD2 -0.02 -0.09 0.01 -0.04 6.97 6.83 2kleA8 HIS 775 HE1 -0.01 -0.16 -0.05 -0.04 7.75 7.48 2kleA8 GLN 776 H 0.11 0.29 -0.41 -0.55 8.47 7.91 2kleA8 GLN 776 HA 0.11 0.01 0.33 -0.75 4.36 4.06 2kleA8 GLN 776 HB2 0.06 0.00 0.09 -0.04 2.15 2.26 2kleA8 GLN 776 HB3 0.08 0.14 0.06 -0.04 2.02 2.26 2kleA8 GLN 776 HG2 0.05 0.02 -0.15 -0.04 2.40 2.27 2kleA8 GLN 776 HG3 0.05 -0.03 0.05 -0.04 2.39 2.41 2kleA8 GLN 776 HE21 0.05 0.04 -0.04 -0.04 6.97 6.98 2kleA8 GLN 776 HE22 0.05 -0.05 -0.01 -0.04 7.69 7.64 2kleA8 GLN 777 H 0.06 0.21 -0.46 -0.55 8.47 7.73 2kleA8 GLN 777 HA 0.03 0.09 0.59 -0.75 4.36 4.31 2kleA8 GLN 777 HB2 0.03 0.09 0.12 -0.04 2.15 2.35 2kleA8 GLN 777 HB3 0.02 -0.06 0.05 -0.04 2.02 1.98 2kleA8 GLN 777 HG2 0.03 -0.04 0.01 -0.04 2.40 2.36 2kleA8 GLN 777 HG3 0.05 0.00 0.03 -0.04 2.39 2.43 2kleA8 GLN 777 HE21 0.03 -0.06 0.01 -0.04 6.97 6.90 2kleA8 GLN 777 HE22 0.03 -0.01 0.01 -0.04 7.69 7.67 2kleA8 MET 778 H 0.01 0.31 -0.03 -0.55 8.47 8.21 2kleA8 MET 778 HA -0.02 0.08 0.60 -0.75 4.52 4.43 2kleA8 MET 778 HB2 -0.03 0.01 0.17 -0.04 2.15 2.26 2kleA8 MET 778 HB3 -0.04 -0.03 0.01 -0.04 2.03 1.93 2kleA8 MET 778 HG2 -0.01 0.02 -0.04 -0.04 2.63 2.56 2kleA8 MET 778 HG3 0.01 -0.01 -0.06 -0.04 2.56 2.45 2kleA8 MET 778 HE3 -0.00 0.00 -0.04 -0.04 2.10 2.02 2kleA8 ARG 779 H -0.04 0.20 0.16 -0.55 8.46 8.22 2kleA8 ARG 779 HA -0.05 0.01 0.34 -0.75 4.34 3.89 2kleA8 ARG 779 HB2 -0.22 0.31 0.30 -0.04 1.90 2.25 2kleA8 ARG 779 HB3 -0.11 -0.13 0.04 -0.04 1.80 1.57 2kleA8 ARG 779 HG2 -0.05 0.01 0.00 -0.04 1.67 1.59 2kleA8 ARG 779 HG3 -0.06 -0.04 -0.16 -0.04 1.67 1.38 2kleA8 ARG 779 HD2 -0.09 -0.04 -0.03 -0.04 3.22 3.02 2kleA8 ARG 779 HD3 -0.04 0.04 -0.03 -0.04 3.22 3.14 2kleA8 ASP 780 H -0.03 0.19 -0.01 -0.55 8.40 8.00 2kleA8 ASP 780 HA 0.02 0.18 0.83 -0.75 4.63 4.91 2kleA8 ASP 780 HB2 -0.00 0.03 0.13 -0.04 2.71 2.83 2kleA8 ASP 780 HB3 0.01 -0.06 0.05 -0.04 2.70 2.66 2kleA8 ASP 781 H 0.07 0.24 0.03 -0.55 8.40 8.19 2kleA8 ASP 781 HA 0.02 0.20 0.62 -0.75 4.63 4.71 2kleA8 ASP 781 HB2 0.09 0.04 0.05 -0.04 2.71 2.85 2kleA8 ASP 781 HB3 0.09 -0.01 0.08 -0.04 2.70 2.81 2kleA8 LEU 782 H 0.05 0.10 0.05 -0.55 8.37 8.02 2kleA8 LEU 782 HA 0.02 0.13 0.26 -0.75 4.35 4.00 2kleA8 LEU 782 HB2 0.02 -0.01 0.07 -0.04 1.64 1.68 2kleA8 LEU 782 HB3 0.02 0.02 -0.04 -0.04 1.64 1.60 2kleA8 LEU 782 HG 0.01 0.06 0.01 -0.04 1.64 1.68 2kleA8 LEU 782 HD13 0.00 0.00 -0.03 -0.04 0.93 0.86 2kleA8 LEU 782 HD23 0.00 0.00 -0.03 -0.04 0.89 0.82 2kleA8 GLU 783 H 0.02 -0.07 -0.46 -0.55 8.60 7.55 2kleA8 GLU 783 HA 0.01 0.04 0.36 -0.75 4.29 3.95 2kleA8 GLU 783 HB2 0.01 -0.07 0.03 -0.04 2.09 2.02 2kleA8 GLU 783 HB3 0.01 0.18 -0.11 -0.04 1.99 2.03 2kleA8 GLU 783 HG2 0.01 0.03 -0.14 -0.04 2.34 2.20 2kleA8 GLU 783 HG3 0.01 -0.02 0.06 -0.04 2.34 2.35 2kleA8 LYS 784 H 0.01 0.35 -0.64 -0.55 8.42 7.58 2kleA8 LYS 784 HA 0.01 0.24 0.96 -0.75 4.32 4.77 2kleA8 LYS 784 HB2 0.00 -0.05 -0.17 -0.04 1.87 1.61 2kleA8 LYS 784 HB3 0.00 0.01 0.19 -0.04 1.79 1.96 2kleA8 LYS 784 HG2 0.00 -0.02 0.04 -0.04 1.46 1.44 2kleA8 LYS 784 HG3 0.00 0.03 -0.04 -0.04 1.46 1.41 2kleA8 LYS 784 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 2kleA8 LYS 784 HD3 0.00 -0.01 0.05 -0.04 1.68 1.68 2kleA8 LYS 784 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 2kleA8 LYS 784 HE3 0.00 0.00 -0.00 -0.04 2.99 2.95 2kleA8 GLU 785 H 0.01 0.44 -0.13 -0.55 8.60 8.37 2kleA8 GLU 785 HA 0.00 0.10 0.73 -0.75 4.29 4.36 2kleA8 GLU 785 HB2 0.01 0.12 -0.19 -0.04 2.09 2.00 2kleA8 GLU 785 HB3 0.01 -0.09 -0.09 -0.04 1.99 1.78 2kleA8 GLU 785 HG2 0.00 0.08 -0.25 -0.04 2.34 2.13 2kleA8 GLU 785 HG3 0.01 0.00 0.02 -0.04 2.34 2.32 2kleA8 ARG 786 H 0.00 0.17 0.11 -0.55 8.46 8.19 2kleA8 ARG 786 HA 0.00 0.20 0.99 -0.75 4.34 4.78 2kleA8 ARG 786 HB2 0.00 0.01 0.00 -0.04 1.90 1.87 2kleA8 ARG 786 HB3 0.00 -0.03 0.08 -0.04 1.80 1.81 2kleA8 ARG 786 HG2 -0.00 0.32 -0.10 -0.04 1.67 1.85 2kleA8 ARG 786 HG3 0.00 -0.05 0.08 -0.04 1.67 1.66 2kleA8 ARG 786 HD2 0.00 -0.03 -0.03 -0.04 3.22 3.12 2kleA8 ARG 786 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.15 2kleA8 GLU 787 H -0.00 0.12 0.10 -0.55 8.60 8.27 2kleA8 GLU 787 HA -0.00 0.02 0.47 -0.75 4.29 4.02 2kleA8 GLU 787 HB2 -0.00 0.01 0.09 -0.04 2.09 2.14 2kleA8 GLU 787 HB3 -0.01 0.05 0.08 -0.04 1.99 2.07 2kleA8 GLU 787 HG2 -0.00 0.00 0.04 -0.04 2.34 2.34 2kleA8 GLU 787 HG3 -0.00 0.02 0.03 -0.04 2.34 2.34 2kleA8 ASP 788 H -0.01 0.04 0.14 -0.55 8.40 8.02 2kleA8 ASP 788 HA -0.01 0.14 0.45 -0.75 4.63 4.46 2kleA8 ASP 788 HB2 -0.01 0.05 0.08 -0.04 2.71 2.79 2kleA8 ASP 788 HB3 -0.01 -0.04 0.02 -0.04 2.70 2.63 2kleA8 LEU 789 H -0.01 0.15 0.05 -0.55 8.37 8.02 2kleA8 LEU 789 HA -0.00 0.21 0.89 -0.75 4.35 4.69 2kleA8 LEU 789 HB2 -0.00 -0.00 0.08 -0.04 1.64 1.68 2kleA8 LEU 789 HB3 -0.00 -0.03 0.22 -0.04 1.64 1.79 2kleA8 LEU 789 HG -0.00 0.06 -0.02 -0.04 1.64 1.63 2kleA8 LEU 789 HD13 -0.00 0.01 -0.02 -0.04 0.93 0.88 2kleA8 LEU 789 HD23 -0.00 -0.01 0.01 -0.04 0.89 0.84 2kleA8 ASP 790 H -0.01 0.30 -0.00 -0.55 8.40 8.14 2kleA8 ASP 790 HA -0.01 0.18 0.72 -0.75 4.63 4.77 2kleA8 ASP 790 HB2 -0.02 -0.01 -0.19 -0.04 2.71 2.46 2kleA8 ASP 790 HB3 -0.01 0.10 -0.18 -0.04 2.70 2.57 2kleA8 LEU 791 H 0.00 -0.00 0.01 -0.55 8.37 7.83 2kleA8 LEU 791 HA 0.00 0.35 1.16 -0.75 4.35 5.11 2kleA8 LEU 791 HB2 0.01 0.02 -0.05 -0.04 1.64 1.58 2kleA8 LEU 791 HB3 0.01 -0.06 0.11 -0.04 1.64 1.66 2kleA8 LEU 791 HG 0.01 0.05 0.02 -0.04 1.64 1.68 2kleA8 LEU 791 HD13 0.01 -0.00 -0.01 -0.04 0.93 0.89 2kleA8 LEU 791 HD23 0.01 -0.00 -0.08 -0.04 0.89 0.78 2kleA8 ASP 792 H 0.02 -0.00 0.05 -0.55 8.40 7.92 2kleA8 ASP 792 HA 0.03 0.23 0.82 -0.75 4.63 4.95 2kleA8 ASP 792 HB2 0.03 0.10 -0.17 -0.04 2.71 2.63 2kleA8 ASP 792 HB3 0.04 -0.07 0.16 -0.04 2.70 2.79 2kleA8 HIS 793 H 0.10 0.27 0.25 -0.55 8.41 8.49 2kleA8 HIS 793 HA -0.00 0.16 0.73 -0.75 4.63 4.77 2kleA8 HIS 793 HB2 -0.00 0.08 -0.10 -0.04 3.26 3.21 2kleA8 HIS 793 HB3 -0.00 0.02 0.01 -0.04 3.20 3.18 2kleA8 HIS 793 HD2 -0.00 0.08 0.04 -0.04 6.97 7.04 2kleA8 HIS 793 HE1 -0.00 0.21 0.15 -0.04 7.75 8.07 2kleA8 SER 794 H -0.35 0.11 0.16 -0.55 8.46 7.83 2kleA8 SER 794 HA 0.06 0.15 0.53 -0.75 4.49 4.47 2kleA8 SER 794 HB2 -0.01 0.03 0.17 -0.04 3.95 4.09 2kleA8 SER 794 HB3 0.00 0.10 -0.14 -0.04 3.93 3.86 2kleA8 SER 795 H -0.20 0.08 0.15 -0.55 8.46 7.95 2kleA8 SER 795 HA -0.02 0.26 1.14 -0.75 4.49 5.12 2kleA8 SER 795 HB2 -0.14 0.08 0.07 -0.04 3.95 3.93 2kleA8 SER 795 HB3 -0.06 0.04 0.18 -0.04 3.93 4.04 2kleA8 LEU 796 H 0.02 0.33 0.03 -0.55 8.37 8.21 2kleA8 LEU 796 HA 0.06 0.27 0.78 -0.75 4.35 4.70 2kleA8 LEU 796 HB2 0.02 0.02 0.06 -0.04 1.64 1.70 2kleA8 LEU 796 HB3 0.02 0.03 0.05 -0.04 1.64 1.69 2kleA8 LEU 796 HG 0.04 0.03 -0.09 -0.04 1.64 1.58 2kleA8 LEU 796 HD13 0.05 -0.02 -0.37 -0.04 0.93 0.54 2kleA8 LEU 796 HD23 0.02 0.00 -0.02 -0.04 0.89 0.85