============================================================================= 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 -8.062 -5.116 1.745 -99.200 -91.000 HIS 27 0.900 -16.102 -6.787 -9.376 -99.200 -91.000 PHE 36 1.000 -2.052 -6.514 -0.246 -99.200 -91.000 TYR 39 0.840 -0.815 -3.983 -11.316 -99.200 -91.000 HIS 50 0.900 1.872 1.062 16.751 -99.200 -91.000 HIS 52 0.900 5.325 5.461 7.098 -99.200 -91.000 HIS 70 0.900 1.179 18.910 -9.315 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kldA10 ASP 724 HA -0.01 -0.02 0.18 -0.75 4.63 4.03 2kldA10 ASP 724 HB2 -0.01 -0.01 0.06 -0.04 2.71 2.71 2kldA10 ASP 724 HB3 -0.02 -0.11 0.08 -0.04 2.70 2.61 2kldA10 ILE 725 H -0.01 0.11 0.09 -0.55 8.25 7.89 2kldA10 ILE 725 HA -0.01 0.02 0.46 -0.75 4.18 3.91 2kldA10 ILE 725 HB 0.00 -0.02 0.15 -0.04 1.89 1.98 2kldA10 ILE 725 HG12 -0.02 -0.00 0.09 -0.04 1.49 1.52 2kldA10 ILE 725 HG13 -0.01 -0.00 0.05 -0.04 1.21 1.20 2kldA10 ILE 725 HG23 0.01 -0.01 0.00 -0.04 0.93 0.89 2kldA10 ILE 725 HD13 -0.04 -0.00 -0.01 -0.04 0.88 0.78 2kldA10 SER 726 H 0.00 0.11 -0.04 -0.55 8.46 7.98 2kldA10 SER 726 HA 0.01 0.20 0.83 -0.75 4.49 4.78 2kldA10 SER 726 HB2 0.01 -0.08 -0.30 -0.04 3.95 3.54 2kldA10 SER 726 HB3 0.01 -0.00 -0.05 -0.04 3.93 3.85 2kldA10 GLU 727 H 0.01 0.34 0.14 -0.55 8.60 8.53 2kldA10 GLU 727 HA 0.00 0.20 0.52 -0.75 4.29 4.26 2kldA10 GLU 727 HB2 -0.00 -0.13 0.21 -0.04 2.09 2.13 2kldA10 GLU 727 HB3 -0.00 0.01 0.06 -0.04 1.99 2.02 2kldA10 GLU 727 HG2 0.01 0.06 0.01 -0.04 2.34 2.38 2kldA10 GLU 727 HG3 0.01 0.05 0.08 -0.04 2.34 2.44 2kldA10 SER 728 H -0.00 -0.06 -0.12 -0.55 8.46 7.74 2kldA10 SER 728 HA -0.00 0.41 1.01 -0.75 4.49 5.15 2kldA10 SER 728 HB2 -0.01 -0.49 0.16 -0.04 3.95 3.57 2kldA10 SER 728 HB3 -0.01 0.09 0.08 -0.04 3.93 4.05 2kldA10 LEU 729 H -0.00 -0.31 -0.03 -0.55 8.37 7.48 2kldA10 LEU 729 HA 0.00 0.29 0.51 -0.75 4.35 4.40 2kldA10 LEU 729 HB2 0.00 -0.15 0.07 -0.04 1.64 1.52 2kldA10 LEU 729 HB3 0.00 0.06 0.06 -0.04 1.64 1.72 2kldA10 LEU 729 HG -0.00 0.13 -0.38 -0.04 1.64 1.35 2kldA10 LEU 729 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.86 2kldA10 LEU 729 HD23 0.00 0.05 0.05 -0.04 0.89 0.96 2kldA10 ARG 730 H 0.00 0.19 0.12 -0.55 8.46 8.22 2kldA10 ARG 730 HA 0.01 0.22 0.36 -0.75 4.34 4.17 2kldA10 ARG 730 HB2 0.01 0.01 -0.00 -0.04 1.90 1.88 2kldA10 ARG 730 HB3 0.01 0.09 0.10 -0.04 1.80 1.95 2kldA10 ARG 730 HG2 0.00 0.03 0.14 -0.04 1.67 1.80 2kldA10 ARG 730 HG3 0.00 -0.11 0.11 -0.04 1.67 1.63 2kldA10 ARG 730 HD2 0.01 -0.02 0.01 -0.04 3.22 3.18 2kldA10 ARG 730 HD3 0.01 0.04 0.03 -0.04 3.22 3.26 2kldA10 GLN 731 H 0.00 -0.03 -0.08 -0.55 8.47 7.82 2kldA10 GLN 731 HA -0.00 0.41 0.76 -0.75 4.36 4.77 2kldA10 GLN 731 HB2 -0.01 0.08 0.05 -0.04 2.15 2.23 2kldA10 GLN 731 HB3 -0.01 -0.08 0.02 -0.04 2.02 1.91 2kldA10 GLN 731 HG2 -0.03 0.02 0.03 -0.04 2.40 2.38 2kldA10 GLN 731 HG3 -0.02 0.04 -0.20 -0.04 2.39 2.17 2kldA10 GLN 731 HE21 -0.01 0.10 -0.24 -0.04 6.97 6.78 2kldA10 GLN 731 HE22 -0.01 -0.32 -0.05 -0.04 7.69 7.27 2kldA10 GLY 732 H -0.00 -0.20 -0.10 -0.55 8.43 7.58 2kldA10 GLY 732 HA2 -0.00 0.20 0.37 -0.51 4.01 4.07 2kldA10 GLY 732 HA3 -0.00 -0.28 0.33 -0.51 4.01 3.55 2kldA10 GLY 733 H 0.01 0.01 -1.13 -0.55 8.43 6.77 2kldA10 GLY 733 HA2 0.01 0.09 0.30 -0.51 4.01 3.90 2kldA10 GLY 733 HA3 0.01 0.02 0.34 -0.51 4.01 3.87 2kldA10 GLY 734 H 0.01 0.14 -0.20 -0.55 8.43 7.84 2kldA10 GLY 734 HA2 0.03 0.12 0.61 -0.51 4.01 4.26 2kldA10 GLY 734 HA3 0.02 0.06 0.48 -0.51 4.01 4.06 2kldA10 LYS 735 H 0.02 0.59 0.41 -0.55 8.42 8.89 2kldA10 LYS 735 HA 0.02 0.24 0.88 -0.75 4.32 4.70 2kldA10 LYS 735 HB2 0.03 0.14 -0.04 -0.04 1.87 1.97 2kldA10 LYS 735 HB3 0.08 0.04 -0.19 -0.04 1.79 1.68 2kldA10 LYS 735 HG2 0.02 0.03 -0.22 -0.04 1.46 1.24 2kldA10 LYS 735 HG3 0.04 -0.39 0.01 -0.04 1.46 1.08 2kldA10 LYS 735 HD2 0.02 0.23 0.12 -0.04 1.69 2.02 2kldA10 LYS 735 HD3 0.02 -0.08 -0.05 -0.04 1.68 1.53 2kldA10 LYS 735 HE2 0.02 0.02 0.04 -0.04 2.99 3.03 2kldA10 LYS 735 HE3 0.04 -0.15 0.04 -0.04 2.99 2.87 2kldA10 LEU 736 H -0.04 0.32 0.23 -0.55 8.37 8.34 2kldA10 LEU 736 HA -0.01 0.24 1.22 -0.75 4.35 5.05 2kldA10 LEU 736 HB2 -0.02 -0.04 0.02 -0.04 1.64 1.55 2kldA10 LEU 736 HB3 -0.02 0.21 -0.12 -0.04 1.64 1.66 2kldA10 LEU 736 HG -0.05 -0.30 0.17 -0.04 1.64 1.42 2kldA10 LEU 736 HD13 -0.02 0.02 0.04 -0.04 0.93 0.94 2kldA10 LEU 736 HD23 -0.07 0.05 0.06 -0.04 0.89 0.89 2kldA10 ASN 737 H -0.01 0.25 -0.04 -0.55 8.53 8.19 2kldA10 ASN 737 HA -0.01 -0.13 1.16 -0.75 4.76 5.01 2kldA10 ASN 737 HB2 0.03 0.06 -0.34 -0.04 2.88 2.60 2kldA10 ASN 737 HB3 -0.00 0.04 -0.92 -0.04 2.79 1.87 2kldA10 ASN 737 HD21 0.03 0.05 -0.12 -0.04 7.03 6.95 2kldA10 ASN 737 HD22 0.03 0.06 -0.18 -0.04 7.74 7.61 2kldA10 PHE 738 H 0.09 0.39 -0.72 -0.55 8.34 7.54 2kldA10 PHE 738 HA 0.05 0.11 0.22 -0.75 4.62 4.25 2kldA10 PHE 738 HB2 0.03 0.29 0.22 -0.04 3.15 3.65 2kldA10 PHE 738 HB3 0.03 -0.13 0.14 -0.04 3.06 3.06 2kldA10 PHE 738 HD2 0.21 0.07 -0.11 -0.04 7.28 7.40 2kldA10 PHE 738 HE2 0.08 -0.02 -0.21 -0.04 7.38 7.19 2kldA10 PHE 738 HZ 0.05 -0.01 0.07 -0.04 7.32 7.38 2kldA10 ASP 739 H 0.28 0.16 0.03 -0.55 8.40 8.33 2kldA10 ASP 739 HA 0.13 0.11 0.45 -0.75 4.63 4.57 2kldA10 ASP 739 HB2 0.19 0.03 0.12 -0.04 2.71 3.01 2kldA10 ASP 739 HB3 0.10 -0.02 0.09 -0.04 2.70 2.84 2kldA10 GLU 740 H 0.05 0.33 -0.03 -0.55 8.60 8.40 2kldA10 GLU 740 HA 0.00 0.17 0.66 -0.75 4.29 4.38 2kldA10 GLU 740 HB2 0.02 0.02 0.02 -0.04 2.09 2.11 2kldA10 GLU 740 HB3 0.02 0.01 0.07 -0.04 1.99 2.05 2kldA10 GLU 740 HG2 0.01 -0.00 -0.06 -0.04 2.34 2.25 2kldA10 GLU 740 HG3 0.00 0.01 -0.12 -0.04 2.34 2.20 2kldA10 LEU 741 H -0.03 0.58 -0.44 -0.55 8.37 7.93 2kldA10 LEU 741 HA -0.04 0.00 0.26 -0.75 4.35 3.82 2kldA10 LEU 741 HB2 -0.06 -0.24 -0.29 -0.04 1.64 1.01 2kldA10 LEU 741 HB3 -0.19 0.39 -0.11 -0.04 1.64 1.68 2kldA10 LEU 741 HG -0.09 -0.02 -0.19 -0.04 1.64 1.31 2kldA10 LEU 741 HD13 -0.03 -0.01 -0.04 -0.04 0.93 0.81 2kldA10 LEU 741 HD23 -0.15 0.02 -0.11 -0.04 0.89 0.61 2kldA10 ARG 742 H -0.10 0.30 -0.68 -0.55 8.46 7.44 2kldA10 ARG 742 HA -0.10 0.09 0.22 -0.75 4.34 3.80 2kldA10 ARG 742 HB2 -0.04 0.10 -0.00 -0.04 1.90 1.91 2kldA10 ARG 742 HB3 -0.06 -0.03 0.02 -0.04 1.80 1.69 2kldA10 ARG 742 HG2 -0.12 0.07 0.06 -0.04 1.67 1.64 2kldA10 ARG 742 HG3 -0.05 -0.04 0.07 -0.04 1.67 1.61 2kldA10 ARG 742 HD2 -0.22 -0.01 -0.08 -0.04 3.22 2.87 2kldA10 ARG 742 HD3 -0.55 0.10 -0.05 -0.04 3.22 2.68 2kldA10 GLN 743 H -0.04 0.35 -0.45 -0.55 8.47 7.79 2kldA10 GLN 743 HA -0.02 0.05 0.26 -0.75 4.36 3.89 2kldA10 GLN 743 HB2 -0.01 0.26 0.17 -0.04 2.15 2.52 2kldA10 GLN 743 HB3 -0.01 -0.11 -0.10 -0.04 2.02 1.76 2kldA10 GLN 743 HG2 -0.00 -0.12 0.07 -0.04 2.40 2.31 2kldA10 GLN 743 HG3 -0.01 0.04 0.08 -0.04 2.39 2.46 2kldA10 GLN 743 HE21 -0.01 0.43 0.28 -0.04 6.97 7.63 2kldA10 GLN 743 HE22 0.00 0.03 0.19 -0.04 7.69 7.86 2kldA10 ASP 744 H -0.03 0.23 -0.71 -0.55 8.40 7.34 2kldA10 ASP 744 HA -0.02 0.03 0.52 -0.75 4.63 4.41 2kldA10 ASP 744 HB2 -0.02 -0.14 -0.00 -0.04 2.71 2.50 2kldA10 ASP 744 HB3 -0.03 0.10 0.09 -0.04 2.70 2.82 2kldA10 LEU 745 H -0.05 0.26 -0.06 -0.55 8.37 7.97 2kldA10 LEU 745 HA -0.03 0.26 0.87 -0.75 4.35 4.69 2kldA10 LEU 745 HB2 -0.05 -0.04 0.16 -0.04 1.64 1.66 2kldA10 LEU 745 HB3 -0.04 0.02 -0.01 -0.04 1.64 1.57 2kldA10 LEU 745 HG -0.06 0.04 0.01 -0.04 1.64 1.60 2kldA10 LEU 745 HD13 -0.10 -0.01 -0.16 -0.04 0.93 0.62 2kldA10 LEU 745 HD23 -0.05 -0.02 -0.04 -0.04 0.89 0.74 2kldA10 LYS 746 H -0.03 0.18 -0.49 -0.55 8.42 7.53 2kldA10 LYS 746 HA -0.04 -0.03 0.56 -0.75 4.32 4.06 2kldA10 LYS 746 HB2 -0.02 0.03 -0.00 -0.04 1.87 1.83 2kldA10 LYS 746 HB3 -0.02 -0.06 -0.05 -0.04 1.79 1.62 2kldA10 LYS 746 HG2 -0.03 -0.11 -0.54 -0.04 1.46 0.74 2kldA10 LYS 746 HG3 -0.02 0.10 -0.07 -0.04 1.46 1.42 2kldA10 LYS 746 HD2 -0.01 0.04 -0.03 -0.04 1.69 1.64 2kldA10 LYS 746 HD3 -0.01 -0.02 -0.06 -0.04 1.68 1.55 2kldA10 LYS 746 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.89 2kldA10 LYS 746 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.93 2kldA10 GLY 747 H -0.03 0.13 0.15 -0.55 8.43 8.13 2kldA10 GLY 747 HA2 -0.02 -0.02 0.32 -0.51 4.01 3.78 2kldA10 GLY 747 HA3 -0.03 0.25 0.87 -0.51 4.01 4.59 2kldA10 LYS 748 H -0.05 0.34 -0.10 -0.55 8.42 8.05 2kldA10 LYS 748 HA -0.10 0.17 0.92 -0.75 4.32 4.56 2kldA10 LYS 748 HB2 -0.11 -0.10 -0.01 -0.04 1.87 1.62 2kldA10 LYS 748 HB3 -0.07 0.05 -0.06 -0.04 1.79 1.67 2kldA10 LYS 748 HG2 -0.06 0.45 0.10 -0.04 1.46 1.91 2kldA10 LYS 748 HG3 -0.08 -0.10 -0.10 -0.04 1.46 1.15 2kldA10 LYS 748 HD2 -0.06 0.02 -0.03 -0.04 1.69 1.59 2kldA10 LYS 748 HD3 -0.07 -0.03 -0.02 -0.04 1.68 1.53 2kldA10 LYS 748 HE2 -0.07 -0.08 -0.12 -0.04 2.99 2.68 2kldA10 LYS 748 HE3 -0.08 -0.01 -0.07 -0.04 2.99 2.79 2kldA10 GLY 749 H -0.20 0.14 0.03 -0.55 8.43 7.84 2kldA10 GLY 749 HA2 -0.09 -0.07 0.28 -0.51 4.01 3.62 2kldA10 GLY 749 HA3 -0.05 0.23 0.71 -0.51 4.01 4.39 2kldA10 HIS 750 H -0.18 0.09 0.14 -0.55 8.41 7.92 2kldA10 HIS 750 HA 0.01 0.17 0.56 -0.75 4.63 4.62 2kldA10 HIS 750 HB2 0.01 -0.10 0.20 -0.04 3.26 3.33 2kldA10 HIS 750 HB3 0.01 0.06 0.10 -0.04 3.20 3.33 2kldA10 HIS 750 HD2 0.00 0.05 0.03 -0.04 6.97 7.01 2kldA10 HIS 750 HE1 -0.01 0.03 0.03 -0.04 7.75 7.76 2kldA10 THR 751 H 0.13 0.09 0.12 -0.55 8.28 8.07 2kldA10 THR 751 HA 0.07 0.32 0.82 -0.75 4.39 4.84 2kldA10 THR 751 HB 0.05 -0.14 0.07 -0.04 4.32 4.26 2kldA10 THR 751 HG23 0.05 0.11 -0.13 -0.04 1.22 1.21 2kldA10 ASP 752 H 0.08 0.28 0.14 -0.55 8.40 8.36 2kldA10 ASP 752 HA 0.22 0.13 0.50 -0.75 4.63 4.73 2kldA10 ASP 752 HB2 0.11 0.03 0.10 -0.04 2.71 2.91 2kldA10 ASP 752 HB3 0.38 0.02 0.03 -0.04 2.70 3.09 2kldA10 ALA 753 H 0.06 0.11 -0.18 -0.55 8.40 7.84 2kldA10 ALA 753 HA 0.00 0.12 0.39 -0.75 4.34 4.10 2kldA10 ALA 753 HB3 0.01 0.05 0.04 -0.04 1.41 1.47 2kldA10 GLU 754 H 0.07 0.21 -0.42 -0.55 8.60 7.91 2kldA10 GLU 754 HA 0.02 0.11 0.43 -0.75 4.29 4.10 2kldA10 GLU 754 HB2 0.06 0.10 0.11 -0.04 2.09 2.33 2kldA10 GLU 754 HB3 0.05 0.05 0.02 -0.04 1.99 2.07 2kldA10 GLU 754 HG2 0.06 0.07 0.04 -0.04 2.34 2.47 2kldA10 GLU 754 HG3 0.07 -0.09 0.07 -0.04 2.34 2.35 2kldA10 ILE 755 H 0.11 0.21 -0.22 -0.55 8.25 7.80 2kldA10 ILE 755 HA 0.04 0.08 0.49 -0.75 4.18 4.04 2kldA10 ILE 755 HB 0.24 0.11 0.12 -0.04 1.89 2.32 2kldA10 ILE 755 HG12 0.06 -0.01 0.12 -0.04 1.49 1.62 2kldA10 ILE 755 HG13 -0.04 0.07 0.02 -0.04 1.21 1.22 2kldA10 ILE 755 HG23 -0.24 0.00 -0.03 -0.04 0.93 0.62 2kldA10 ILE 755 HD13 -0.04 0.01 -0.10 -0.04 0.88 0.70 2kldA10 GLU 756 H 0.23 0.48 -0.10 -0.55 8.60 8.66 2kldA10 GLU 756 HA 0.07 0.08 0.48 -0.75 4.29 4.16 2kldA10 GLU 756 HB2 -0.06 -0.02 0.07 -0.04 2.09 2.05 2kldA10 GLU 756 HB3 -0.08 0.07 0.15 -0.04 1.99 2.09 2kldA10 GLU 756 HG2 -0.30 0.04 -0.05 -0.04 2.34 1.99 2kldA10 GLU 756 HG3 0.07 -0.00 0.07 -0.04 2.34 2.44 2kldA10 ALA 757 H -0.08 0.27 -0.38 -0.55 8.40 7.66 2kldA10 ALA 757 HA -0.21 0.07 0.46 -0.75 4.34 3.90 2kldA10 ALA 757 HB3 -0.04 0.03 0.10 -0.04 1.41 1.46 2kldA10 ILE 758 H -0.03 0.46 -0.16 -0.55 8.25 7.97 2kldA10 ILE 758 HA 0.16 0.04 0.45 -0.75 4.18 4.08 2kldA10 ILE 758 HB 0.03 0.03 0.11 -0.04 1.89 2.02 2kldA10 ILE 758 HG12 0.11 -0.04 0.04 -0.04 1.49 1.56 2kldA10 ILE 758 HG13 -0.06 0.01 -0.02 -0.04 1.21 1.11 2kldA10 ILE 758 HG23 0.04 0.05 0.10 -0.04 0.93 1.08 2kldA10 ILE 758 HD13 0.10 -0.00 -0.30 -0.04 0.88 0.63 2kldA10 PHE 759 H -0.03 0.39 -0.32 -0.55 8.34 7.82 2kldA10 PHE 759 HA 0.08 -0.10 0.27 -0.75 4.62 4.12 2kldA10 PHE 759 HB2 0.06 -0.08 -0.20 -0.04 3.15 2.89 2kldA10 PHE 759 HB3 0.09 -0.07 0.04 -0.04 3.06 3.08 2kldA10 PHE 759 HD2 0.16 -0.05 -0.25 -0.04 7.28 7.10 2kldA10 PHE 759 HE2 0.07 -0.11 0.04 -0.04 7.38 7.34 2kldA10 PHE 759 HZ -0.01 -0.10 0.04 -0.04 7.32 7.21 2kldA10 THR 760 H -0.23 0.23 -0.49 -0.55 8.28 7.25 2kldA10 THR 760 HA 0.24 0.08 0.39 -0.75 4.39 4.35 2kldA10 THR 760 HB -0.07 0.11 0.17 -0.04 4.32 4.49 2kldA10 THR 760 HG23 0.01 -0.02 0.01 -0.04 1.22 1.18 2kldA10 LYS 761 H 0.01 0.20 -0.13 -0.55 8.42 7.94 2kldA10 LYS 761 HA -0.10 0.20 0.84 -0.75 4.32 4.51 2kldA10 LYS 761 HB2 -0.39 -0.03 0.05 -0.04 1.87 1.45 2kldA10 LYS 761 HB3 -0.44 -0.00 -0.03 -0.04 1.79 1.27 2kldA10 LYS 761 HG2 -0.07 -0.01 -0.04 -0.04 1.46 1.30 2kldA10 LYS 761 HG3 -0.13 -0.03 -0.02 -0.04 1.46 1.24 2kldA10 LYS 761 HD2 -0.12 -0.01 -0.01 -0.04 1.69 1.52 2kldA10 LYS 761 HD3 -0.07 0.12 -0.19 -0.04 1.68 1.51 2kldA10 LYS 761 HE2 -0.04 -0.02 -0.06 -0.04 2.99 2.84 2kldA10 LYS 761 HE3 -0.05 -0.03 -0.03 -0.04 2.99 2.84 2kldA10 TYR 762 H 0.13 0.41 0.13 -0.55 8.29 8.41 2kldA10 TYR 762 HA 0.02 0.17 0.66 -0.75 4.56 4.65 2kldA10 TYR 762 HB2 0.03 0.02 0.02 -0.04 3.06 3.09 2kldA10 TYR 762 HB3 0.02 -0.05 0.09 -0.04 2.98 3.00 2kldA10 TYR 762 HD2 0.01 0.03 0.05 -0.04 7.15 7.20 2kldA10 TYR 762 HE2 0.00 -0.01 -0.02 -0.04 6.85 6.78 2kldA10 ASP 763 H 0.15 0.29 -0.21 -0.55 8.40 8.08 2kldA10 ASP 763 HA 0.11 0.04 0.40 -0.75 4.63 4.43 2kldA10 ASP 763 HB2 0.20 0.06 0.03 -0.04 2.71 2.96 2kldA10 ASP 763 HB3 0.10 0.04 0.03 -0.04 2.70 2.83 2kldA10 GLN 764 H 0.04 0.07 0.17 -0.55 8.47 8.20 2kldA10 GLN 764 HA 0.03 0.21 0.43 -0.75 4.36 4.27 2kldA10 GLN 764 HB2 0.02 0.03 0.15 -0.04 2.15 2.30 2kldA10 GLN 764 HB3 0.00 -0.10 0.12 -0.04 2.02 2.00 2kldA10 GLN 764 HG2 0.00 0.03 -0.07 -0.04 2.40 2.32 2kldA10 GLN 764 HG3 0.01 0.05 0.07 -0.04 2.39 2.47 2kldA10 GLN 764 HE21 0.01 0.01 0.02 -0.04 6.97 6.98 2kldA10 GLN 764 HE22 0.01 0.02 0.01 -0.04 7.69 7.69 2kldA10 ASP 765 H -0.00 -0.14 -0.06 -0.55 8.40 7.64 2kldA10 ASP 765 HA -0.01 0.34 0.86 -0.75 4.63 5.05 2kldA10 ASP 765 HB2 -0.06 -0.22 0.05 -0.04 2.71 2.44 2kldA10 ASP 765 HB3 -0.06 0.08 0.05 -0.04 2.70 2.74 2kldA10 GLY 766 H 0.02 -0.18 -0.47 -0.55 8.43 7.26 2kldA10 GLY 766 HA2 0.06 0.19 0.21 -0.51 4.01 3.96 2kldA10 GLY 766 HA3 0.02 0.19 0.53 -0.51 4.01 4.24 2kldA10 ASP 767 H -0.02 -0.25 -0.20 -0.55 8.40 7.37 2kldA10 ASP 767 HA -0.16 0.36 0.91 -0.75 4.63 4.99 2kldA10 ASP 767 HB2 -0.09 -0.11 0.04 -0.04 2.71 2.51 2kldA10 ASP 767 HB3 -0.13 -0.11 -0.08 -0.04 2.70 2.34 2kldA10 GLN 768 H -0.08 0.09 0.11 -0.55 8.47 8.04 2kldA10 GLN 768 HA -0.04 -0.03 0.19 -0.75 4.36 3.72 2kldA10 GLN 768 HB2 0.06 -0.04 -0.02 -0.04 2.15 2.12 2kldA10 GLN 768 HB3 0.06 0.27 -0.02 -0.04 2.02 2.29 2kldA10 GLN 768 HG2 0.11 -0.13 0.02 -0.04 2.40 2.35 2kldA10 GLN 768 HG3 0.02 -0.02 -0.06 -0.04 2.39 2.28 2kldA10 GLN 768 HE21 0.26 -0.16 -0.02 -0.04 6.97 7.02 2kldA10 GLN 768 HE22 0.39 0.35 -0.11 -0.04 7.69 8.27 2kldA10 GLU 769 H -0.07 0.39 0.30 -0.55 8.60 8.68 2kldA10 GLU 769 HA 0.02 -0.32 0.38 -0.75 4.29 3.62 2kldA10 GLU 769 HB2 -0.04 -0.01 0.23 -0.04 2.09 2.24 2kldA10 GLU 769 HB3 0.03 0.00 0.44 -0.04 1.99 2.42 2kldA10 GLU 769 HG2 -0.54 0.41 -0.28 -0.04 2.34 1.89 2kldA10 GLU 769 HG3 -0.25 -0.02 -0.33 -0.04 2.34 1.70 2kldA10 LEU 770 H -0.06 0.51 0.50 -0.55 8.37 8.77 2kldA10 LEU 770 HA -0.03 0.15 0.98 -0.75 4.35 4.70 2kldA10 LEU 770 HB2 -0.09 -0.03 0.14 -0.04 1.64 1.62 2kldA10 LEU 770 HB3 -0.04 0.09 -0.13 -0.04 1.64 1.51 2kldA10 LEU 770 HG -0.09 -0.09 -0.16 -0.04 1.64 1.25 2kldA10 LEU 770 HD13 -0.09 0.04 -0.08 -0.04 0.93 0.76 2kldA10 LEU 770 HD23 -0.05 0.01 -0.09 -0.04 0.89 0.71 2kldA10 THR 771 H 0.01 0.14 0.14 -0.55 8.28 8.03 2kldA10 THR 771 HA 0.03 0.18 0.47 -0.75 4.39 4.32 2kldA10 THR 771 HB 0.06 -0.03 0.13 -0.04 4.32 4.44 2kldA10 THR 771 HG23 0.04 0.06 -0.06 -0.04 1.22 1.21 2kldA10 GLU 772 H 0.06 0.18 0.13 -0.55 8.60 8.42 2kldA10 GLU 772 HA 0.10 0.19 0.37 -0.75 4.29 4.20 2kldA10 GLU 772 HB2 0.05 0.03 0.15 -0.04 2.09 2.27 2kldA10 GLU 772 HB3 0.06 -0.07 0.11 -0.04 1.99 2.06 2kldA10 GLU 772 HG2 0.03 0.03 -0.01 -0.04 2.34 2.35 2kldA10 GLU 772 HG3 0.04 0.03 -0.10 -0.04 2.34 2.27 2kldA10 HIS 773 H 0.15 0.05 -0.11 -0.55 8.41 7.95 2kldA10 HIS 773 HA 0.01 0.17 0.40 -0.75 4.63 4.45 2kldA10 HIS 773 HB2 0.01 0.03 0.08 -0.04 3.26 3.34 2kldA10 HIS 773 HB3 0.01 -0.07 0.04 -0.04 3.20 3.14 2kldA10 HIS 773 HD2 0.00 0.03 0.04 -0.04 6.97 6.99 2kldA10 HIS 773 HE1 0.00 0.03 -0.03 -0.04 7.75 7.71 2kldA10 GLU 774 H 0.05 -0.04 -0.27 -0.55 8.60 7.80 2kldA10 GLU 774 HA -0.15 0.14 0.47 -0.75 4.29 4.00 2kldA10 GLU 774 HB2 -0.01 -0.24 0.17 -0.04 2.09 1.97 2kldA10 GLU 774 HB3 -0.04 0.11 0.12 -0.04 1.99 2.14 2kldA10 GLU 774 HG2 -0.09 0.10 -0.00 -0.04 2.34 2.30 2kldA10 GLU 774 HG3 0.00 -0.13 0.03 -0.04 2.34 2.20 2kldA10 HIS 775 H 0.11 0.32 -0.43 -0.55 8.41 7.86 2kldA10 HIS 775 HA -0.02 0.06 0.43 -0.75 4.63 4.34 2kldA10 HIS 775 HB2 -0.00 -0.05 -0.01 -0.04 3.26 3.16 2kldA10 HIS 775 HB3 0.00 0.13 0.09 -0.04 3.20 3.38 2kldA10 HIS 775 HD2 0.00 0.01 -0.00 -0.04 6.97 6.94 2kldA10 HIS 775 HE1 -0.00 0.01 -0.06 -0.04 7.75 7.65 2kldA10 GLN 776 H 0.04 0.14 -0.35 -0.55 8.47 7.76 2kldA10 GLN 776 HA -0.06 0.07 0.45 -0.75 4.36 4.07 2kldA10 GLN 776 HB2 0.03 0.19 0.19 -0.04 2.15 2.52 2kldA10 GLN 776 HB3 0.01 -0.05 0.01 -0.04 2.02 1.95 2kldA10 GLN 776 HG2 -0.04 -0.02 0.02 -0.04 2.40 2.31 2kldA10 GLN 776 HG3 -0.01 0.20 0.09 -0.04 2.39 2.63 2kldA10 GLN 776 HE21 0.04 -0.04 -0.02 -0.04 6.97 6.90 2kldA10 GLN 776 HE22 0.01 0.02 -0.01 -0.04 7.69 7.67 2kldA10 GLN 777 H -0.07 0.17 -0.21 -0.55 8.47 7.81 2kldA10 GLN 777 HA -0.05 0.04 0.45 -0.75 4.36 4.05 2kldA10 GLN 777 HB2 -0.09 0.07 0.05 -0.04 2.15 2.14 2kldA10 GLN 777 HB3 -0.08 -0.05 0.05 -0.04 2.02 1.90 2kldA10 GLN 777 HG2 -0.19 -0.02 -0.00 -0.04 2.40 2.14 2kldA10 GLN 777 HG3 -0.30 0.23 0.08 -0.04 2.39 2.36 2kldA10 GLN 777 HE21 -0.29 -0.05 -0.06 -0.04 6.97 6.52 2kldA10 GLN 777 HE22 -0.47 0.02 -0.05 -0.04 7.69 7.14 2kldA10 MET 778 H 0.01 0.20 -0.44 -0.55 8.47 7.70 2kldA10 MET 778 HA -0.00 0.01 0.69 -0.75 4.52 4.46 2kldA10 MET 778 HB2 0.00 -0.03 0.10 -0.04 2.15 2.18 2kldA10 MET 778 HB3 0.07 0.09 0.11 -0.04 2.03 2.26 2kldA10 MET 778 HG2 0.02 0.23 -0.02 -0.04 2.63 2.81 2kldA10 MET 778 HG3 -0.00 -0.09 0.07 -0.04 2.56 2.50 2kldA10 MET 778 HE3 -0.02 0.00 -0.01 -0.04 2.10 2.03 2kldA10 ARG 779 H 0.01 0.05 0.14 -0.55 8.46 8.11 2kldA10 ARG 779 HA 0.01 0.17 0.54 -0.75 4.34 4.31 2kldA10 ARG 779 HB2 0.00 0.09 0.11 -0.04 1.90 2.06 2kldA10 ARG 779 HB3 0.01 0.02 0.09 -0.04 1.80 1.88 2kldA10 ARG 779 HG2 0.01 -0.13 0.16 -0.04 1.67 1.67 2kldA10 ARG 779 HG3 0.00 0.03 0.13 -0.04 1.67 1.80 2kldA10 ARG 779 HD2 0.00 0.05 0.05 -0.04 3.22 3.28 2kldA10 ARG 779 HD3 0.00 0.02 0.04 -0.04 3.22 3.25 2kldA10 ASP 780 H 0.01 0.07 0.19 -0.55 8.40 8.12 2kldA10 ASP 780 HA 0.01 -0.07 0.37 -0.75 4.63 4.19 2kldA10 ASP 780 HB2 0.02 0.34 0.24 -0.04 2.71 3.27 2kldA10 ASP 780 HB3 0.02 -0.08 0.21 -0.04 2.70 2.81 2kldA10 ASP 781 H 0.01 0.06 0.12 -0.55 8.40 8.05 2kldA10 ASP 781 HA 0.02 0.23 0.35 -0.75 4.63 4.47 2kldA10 ASP 781 HB2 -0.01 -0.08 0.06 -0.04 2.71 2.64 2kldA10 ASP 781 HB3 -0.03 0.06 -0.02 -0.04 2.70 2.66 2kldA10 LEU 782 H 0.01 0.01 -0.06 -0.55 8.37 7.77 2kldA10 LEU 782 HA 0.00 0.12 0.39 -0.75 4.35 4.11 2kldA10 LEU 782 HB2 0.00 0.00 0.10 -0.04 1.64 1.71 2kldA10 LEU 782 HB3 0.01 -0.03 0.03 -0.04 1.64 1.61 2kldA10 LEU 782 HG 0.00 0.04 -0.11 -0.04 1.64 1.54 2kldA10 LEU 782 HD13 0.00 0.01 0.04 -0.04 0.93 0.94 2kldA10 LEU 782 HD23 0.00 0.00 -0.01 -0.04 0.89 0.85 2kldA10 GLU 783 H 0.02 0.03 -0.49 -0.55 8.60 7.61 2kldA10 GLU 783 HA 0.01 0.10 0.48 -0.75 4.29 4.12 2kldA10 GLU 783 HB2 0.02 0.21 0.09 -0.04 2.09 2.37 2kldA10 GLU 783 HB3 0.01 0.04 0.01 -0.04 1.99 2.01 2kldA10 GLU 783 HG2 0.01 -0.17 0.01 -0.04 2.34 2.15 2kldA10 GLU 783 HG3 0.01 0.05 0.03 -0.04 2.34 2.38 2kldA10 LYS 784 H 0.05 0.28 -0.18 -0.55 8.42 8.01 2kldA10 LYS 784 HA 0.04 0.17 0.68 -0.75 4.32 4.46 2kldA10 LYS 784 HB2 0.18 0.04 0.06 -0.04 1.87 2.11 2kldA10 LYS 784 HB3 0.13 -0.01 0.15 -0.04 1.79 2.02 2kldA10 LYS 784 HG2 0.03 -0.00 -0.08 -0.04 1.46 1.36 2kldA10 LYS 784 HG3 0.06 0.09 0.00 -0.04 1.46 1.57 2kldA10 LYS 784 HD2 -0.05 -0.02 -0.01 -0.04 1.69 1.57 2kldA10 LYS 784 HD3 -0.03 0.02 -0.01 -0.04 1.68 1.62 2kldA10 LYS 784 HE2 0.04 0.05 0.03 -0.04 2.99 3.07 2kldA10 LYS 784 HE3 -0.02 0.00 -0.01 -0.04 2.99 2.92 2kldA10 GLU 785 H 0.02 0.09 -0.60 -0.55 8.60 7.57 2kldA10 GLU 785 HA 0.02 0.14 0.67 -0.75 4.29 4.36 2kldA10 GLU 785 HB2 0.00 -0.05 -0.06 -0.04 2.09 1.93 2kldA10 GLU 785 HB3 -0.00 0.02 0.02 -0.04 1.99 1.98 2kldA10 GLU 785 HG2 0.01 0.11 0.17 -0.04 2.34 2.59 2kldA10 GLU 785 HG3 0.01 0.03 0.02 -0.04 2.34 2.36 2kldA10 ARG 786 H 0.01 0.14 -0.15 -0.55 8.46 7.92 2kldA10 ARG 786 HA 0.01 -0.01 0.33 -0.75 4.34 3.91 2kldA10 ARG 786 HB2 0.01 0.15 -0.09 -0.04 1.90 1.93 2kldA10 ARG 786 HB3 0.02 0.10 -0.08 -0.04 1.80 1.79 2kldA10 ARG 786 HG2 0.01 -0.05 0.01 -0.04 1.67 1.59 2kldA10 ARG 786 HG3 0.01 0.00 0.01 -0.04 1.67 1.65 2kldA10 ARG 786 HD2 0.01 0.01 -0.13 -0.04 3.22 3.07 2kldA10 ARG 786 HD3 0.01 -0.06 -0.03 -0.04 3.22 3.09 2kldA10 GLU 787 H 0.01 0.41 0.27 -0.55 8.60 8.75 2kldA10 GLU 787 HA 0.01 0.06 0.73 -0.75 4.29 4.34 2kldA10 GLU 787 HB2 0.01 0.00 -0.24 -0.04 2.09 1.82 2kldA10 GLU 787 HB3 0.01 -0.00 -0.05 -0.04 1.99 1.91 2kldA10 GLU 787 HG2 0.01 0.18 -0.17 -0.04 2.34 2.33 2kldA10 GLU 787 HG3 0.01 0.00 0.06 -0.04 2.34 2.37 2kldA10 ASP 788 H 0.01 0.06 0.04 -0.55 8.40 7.97 2kldA10 ASP 788 HA 0.01 0.13 0.43 -0.75 4.63 4.45 2kldA10 ASP 788 HB2 0.01 -0.09 0.21 -0.04 2.71 2.79 2kldA10 ASP 788 HB3 0.01 0.03 0.08 -0.04 2.70 2.77 2kldA10 LEU 789 H 0.01 0.11 0.06 -0.55 8.37 8.00 2kldA10 LEU 789 HA 0.02 0.26 0.96 -0.75 4.35 4.83 2kldA10 LEU 789 HB2 0.01 -0.01 -0.02 -0.04 1.64 1.58 2kldA10 LEU 789 HB3 0.01 -0.03 0.02 -0.04 1.64 1.59 2kldA10 LEU 789 HG 0.02 0.15 -0.13 -0.04 1.64 1.64 2kldA10 LEU 789 HD13 0.02 -0.02 0.03 -0.04 0.93 0.92 2kldA10 LEU 789 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.81 2kldA10 ASP 790 H 0.03 0.16 0.04 -0.55 8.40 8.07 2kldA10 ASP 790 HA 0.02 -0.03 0.30 -0.75 4.63 4.18 2kldA10 ASP 790 HB2 0.06 -0.04 0.04 -0.04 2.71 2.73 2kldA10 ASP 790 HB3 0.05 0.23 -0.05 -0.04 2.70 2.90 2kldA10 LEU 791 H 0.02 0.08 0.17 -0.55 8.37 8.09 2kldA10 LEU 791 HA 0.02 0.10 0.50 -0.75 4.35 4.22 2kldA10 LEU 791 HB2 0.01 0.04 0.17 -0.04 1.64 1.82 2kldA10 LEU 791 HB3 0.01 -0.11 0.21 -0.04 1.64 1.71 2kldA10 LEU 791 HG 0.01 -0.01 0.04 -0.04 1.64 1.63 2kldA10 LEU 791 HD13 0.01 -0.01 -0.11 -0.04 0.93 0.78 2kldA10 LEU 791 HD23 0.01 0.01 0.03 -0.04 0.89 0.90 2kldA10 ASP 792 H 0.02 0.06 0.07 -0.55 8.40 8.01 2kldA10 ASP 792 HA 0.04 0.20 0.80 -0.75 4.63 4.92 2kldA10 ASP 792 HB2 0.03 0.01 0.08 -0.04 2.71 2.79 2kldA10 ASP 792 HB3 0.02 0.00 0.03 -0.04 2.70 2.71 2kldA10 HIS 793 H 0.12 0.10 0.11 -0.55 8.41 8.20 2kldA10 HIS 793 HA 0.00 0.12 0.39 -0.75 4.63 4.39 2kldA10 HIS 793 HB2 0.00 0.09 0.08 -0.04 3.26 3.39 2kldA10 HIS 793 HB3 0.00 -0.07 0.10 -0.04 3.20 3.19 2kldA10 HIS 793 HD2 0.00 -0.05 -0.06 -0.04 6.97 6.81 2kldA10 HIS 793 HE1 0.00 0.10 -0.06 -0.04 7.75 7.75 2kldA10 SER 794 H -0.07 0.19 0.12 -0.55 8.46 8.15 2kldA10 SER 794 HA -0.12 0.15 0.53 -0.75 4.49 4.29 2kldA10 SER 794 HB2 -0.08 0.02 0.20 -0.04 3.95 4.04 2kldA10 SER 794 HB3 -0.04 0.04 0.11 -0.04 3.93 4.00 2kldA10 SER 795 H -0.29 0.50 -0.32 -0.55 8.46 7.80 2kldA10 SER 795 HA -0.25 0.18 0.54 -0.75 4.49 4.21 2kldA10 SER 795 HB2 -0.04 -0.19 0.08 -0.04 3.95 3.75 2kldA10 SER 795 HB3 -0.12 0.07 -0.03 -0.04 3.93 3.81 2kldA10 LEU 796 H -0.04 0.20 0.04 -0.55 8.37 8.02 2kldA10 LEU 796 HA -0.03 0.31 0.79 -0.75 4.35 4.66 2kldA10 LEU 796 HB2 -0.02 -0.02 0.07 -0.04 1.64 1.64 2kldA10 LEU 796 HB3 -0.01 0.01 0.06 -0.04 1.64 1.65 2kldA10 LEU 796 HG -0.03 0.07 -0.10 -0.04 1.64 1.54 2kldA10 LEU 796 HD13 -0.04 0.00 -0.12 -0.04 0.93 0.73 2kldA10 LEU 796 HD23 -0.01 -0.00 -0.01 -0.04 0.89 0.82