============================================================================= 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 -8.556 -5.328 0.707 -99.200 -91.000 HIS 27 0.900 -17.123 -3.722 -11.029 -99.200 -91.000 PHE 36 1.000 -3.466 -7.179 -0.253 -99.200 -91.000 TYR 39 0.840 1.626 -5.066 -9.471 -99.200 -91.000 HIS 50 0.900 4.020 -1.109 10.201 -99.200 -91.000 HIS 52 0.900 1.427 9.073 9.928 -99.200 -91.000 HIS 70 0.900 14.989 -10.383 -5.368 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kldA1 ASP 724 HA -0.04 0.34 0.15 -0.75 4.63 4.32 2kldA1 ASP 724 HB2 -0.02 -0.15 -0.04 -0.04 2.71 2.45 2kldA1 ASP 724 HB3 -0.03 0.02 -0.09 -0.04 2.70 2.56 2kldA1 ILE 725 H -0.02 0.06 0.08 -0.55 8.25 7.83 2kldA1 ILE 725 HA -0.01 0.08 0.52 -0.75 4.18 4.02 2kldA1 ILE 725 HB -0.01 -0.05 0.11 -0.04 1.89 1.90 2kldA1 ILE 725 HG12 -0.01 0.02 0.07 -0.04 1.49 1.53 2kldA1 ILE 725 HG13 -0.01 -0.04 0.02 -0.04 1.21 1.14 2kldA1 ILE 725 HG23 -0.01 -0.04 0.09 -0.04 0.93 0.92 2kldA1 ILE 725 HD13 -0.01 0.00 -0.13 -0.04 0.88 0.70 2kldA1 SER 726 H -0.02 0.09 0.01 -0.55 8.46 7.99 2kldA1 SER 726 HA -0.01 0.24 0.85 -0.75 4.49 4.81 2kldA1 SER 726 HB2 -0.02 -0.03 -0.04 -0.04 3.95 3.81 2kldA1 SER 726 HB3 -0.02 0.01 0.06 -0.04 3.93 3.95 2kldA1 GLU 727 H -0.02 0.16 0.07 -0.55 8.60 8.27 2kldA1 GLU 727 HA -0.02 0.23 1.23 -0.75 4.29 4.97 2kldA1 GLU 727 HB2 -0.02 0.15 -0.16 -0.04 2.09 2.02 2kldA1 GLU 727 HB3 -0.01 -0.04 0.12 -0.04 1.99 2.01 2kldA1 GLU 727 HG2 -0.02 0.03 -0.40 -0.04 2.34 1.91 2kldA1 GLU 727 HG3 -0.02 0.02 -0.37 -0.04 2.34 1.93 2kldA1 SER 728 H -0.02 0.05 -0.02 -0.55 8.46 7.92 2kldA1 SER 728 HA -0.02 0.24 0.74 -0.75 4.49 4.69 2kldA1 SER 728 HB2 -0.02 0.04 0.05 -0.04 3.95 3.98 2kldA1 SER 728 HB3 -0.02 0.23 0.11 -0.04 3.93 4.21 2kldA1 LEU 729 H -0.02 -0.19 -0.01 -0.55 8.37 7.60 2kldA1 LEU 729 HA -0.01 0.37 0.78 -0.75 4.35 4.72 2kldA1 LEU 729 HB2 -0.01 0.16 -0.15 -0.04 1.64 1.60 2kldA1 LEU 729 HB3 -0.01 -0.20 0.17 -0.04 1.64 1.56 2kldA1 LEU 729 HG -0.01 -0.01 0.04 -0.04 1.64 1.62 2kldA1 LEU 729 HD13 -0.01 0.05 0.03 -0.04 0.93 0.96 2kldA1 LEU 729 HD23 -0.01 0.01 0.02 -0.04 0.89 0.88 2kldA1 ARG 730 H -0.02 0.18 0.15 -0.55 8.46 8.22 2kldA1 ARG 730 HA -0.02 0.30 0.40 -0.75 4.34 4.26 2kldA1 ARG 730 HB2 -0.01 -0.02 -0.01 -0.04 1.90 1.83 2kldA1 ARG 730 HB3 -0.00 0.09 0.10 -0.04 1.80 1.95 2kldA1 ARG 730 HG2 -0.01 0.05 0.12 -0.04 1.67 1.78 2kldA1 ARG 730 HG3 -0.02 -0.12 0.07 -0.04 1.67 1.56 2kldA1 ARG 730 HD2 -0.01 0.02 0.00 -0.04 3.22 3.20 2kldA1 ARG 730 HD3 -0.01 -0.04 -0.05 -0.04 3.22 3.08 2kldA1 GLN 731 H -0.03 -0.03 -0.13 -0.55 8.47 7.74 2kldA1 GLN 731 HA -0.04 0.34 0.63 -0.75 4.36 4.54 2kldA1 GLN 731 HB2 -0.03 -0.02 0.04 -0.04 2.15 2.09 2kldA1 GLN 731 HB3 -0.03 -0.06 -0.03 -0.04 2.02 1.86 2kldA1 GLN 731 HG2 -0.05 0.09 0.03 -0.04 2.40 2.42 2kldA1 GLN 731 HG3 -0.04 0.10 -0.02 -0.04 2.39 2.38 2kldA1 GLN 731 HE21 -0.03 0.05 -0.16 -0.04 6.97 6.78 2kldA1 GLN 731 HE22 -0.03 -0.23 -0.11 -0.04 7.69 7.28 2kldA1 GLY 732 H -0.03 -0.28 -0.38 -0.55 8.43 7.19 2kldA1 GLY 732 HA2 -0.03 0.35 0.47 -0.51 4.01 4.29 2kldA1 GLY 732 HA3 -0.03 -0.18 0.24 -0.51 4.01 3.53 2kldA1 GLY 733 H -0.05 -0.03 -0.85 -0.55 8.43 6.95 2kldA1 GLY 733 HA2 -0.08 0.10 0.44 -0.51 4.01 3.96 2kldA1 GLY 733 HA3 -0.06 0.04 0.28 -0.51 4.01 3.76 2kldA1 GLY 734 H -0.15 0.17 -0.15 -0.55 8.43 7.76 2kldA1 GLY 734 HA2 -0.80 0.03 0.37 -0.51 4.01 3.10 2kldA1 GLY 734 HA3 -0.24 0.16 0.68 -0.51 4.01 4.10 2kldA1 LYS 735 H -0.08 0.53 0.26 -0.55 8.42 8.57 2kldA1 LYS 735 HA -0.03 0.12 0.95 -0.75 4.32 4.61 2kldA1 LYS 735 HB2 0.04 -0.14 0.31 -0.04 1.87 2.04 2kldA1 LYS 735 HB3 0.07 -0.01 -0.01 -0.04 1.79 1.80 2kldA1 LYS 735 HG2 0.01 0.09 -0.20 -0.04 1.46 1.31 2kldA1 LYS 735 HG3 0.02 -0.09 0.05 -0.04 1.46 1.39 2kldA1 LYS 735 HD2 -0.02 0.14 -0.00 -0.04 1.69 1.77 2kldA1 LYS 735 HD3 -0.00 -0.05 -0.14 -0.04 1.68 1.45 2kldA1 LYS 735 HE2 0.02 0.01 -0.02 -0.04 2.99 2.97 2kldA1 LYS 735 HE3 0.03 -0.00 -0.03 -0.04 2.99 2.95 2kldA1 LEU 736 H 0.01 0.15 0.24 -0.55 8.37 8.22 2kldA1 LEU 736 HA -0.02 0.28 1.07 -0.75 4.35 4.92 2kldA1 LEU 736 HB2 0.00 -0.15 0.19 -0.04 1.64 1.64 2kldA1 LEU 736 HB3 -0.01 0.02 -0.01 -0.04 1.64 1.59 2kldA1 LEU 736 HG -0.00 -0.02 -0.01 -0.04 1.64 1.57 2kldA1 LEU 736 HD13 -0.03 0.05 -0.04 -0.04 0.93 0.87 2kldA1 LEU 736 HD23 -0.01 -0.02 -0.14 -0.04 0.89 0.68 2kldA1 ASN 737 H -0.04 0.29 0.12 -0.55 8.53 8.35 2kldA1 ASN 737 HA -0.02 -0.16 1.31 -0.75 4.76 5.13 2kldA1 ASN 737 HB2 -0.02 -0.15 -0.03 -0.04 2.88 2.65 2kldA1 ASN 737 HB3 0.01 0.04 0.09 -0.04 2.79 2.88 2kldA1 ASN 737 HD21 0.01 0.10 -0.24 -0.04 7.03 6.85 2kldA1 ASN 737 HD22 0.01 0.01 -0.09 -0.04 7.74 7.63 2kldA1 PHE 738 H 0.03 0.35 -0.35 -0.55 8.34 7.82 2kldA1 PHE 738 HA -0.10 0.14 0.59 -0.75 4.62 4.50 2kldA1 PHE 738 HB2 -0.38 0.34 0.17 -0.04 3.15 3.25 2kldA1 PHE 738 HB3 -0.10 -0.11 0.21 -0.04 3.06 3.02 2kldA1 PHE 738 HD2 0.06 -0.00 -0.11 -0.04 7.28 7.19 2kldA1 PHE 738 HE2 0.17 -0.05 -0.23 -0.04 7.38 7.23 2kldA1 PHE 738 HZ 0.10 -0.00 0.05 -0.04 7.32 7.43 2kldA1 ASP 739 H 0.20 0.18 0.07 -0.55 8.40 8.30 2kldA1 ASP 739 HA -0.01 0.16 0.37 -0.75 4.63 4.39 2kldA1 ASP 739 HB2 0.17 0.06 0.11 -0.04 2.71 3.02 2kldA1 ASP 739 HB3 0.07 -0.03 0.07 -0.04 2.70 2.77 2kldA1 GLU 740 H -0.02 -0.08 -0.50 -0.55 8.60 7.45 2kldA1 GLU 740 HA -0.03 0.27 0.72 -0.75 4.29 4.49 2kldA1 GLU 740 HB2 -0.01 0.02 -0.03 -0.04 2.09 2.03 2kldA1 GLU 740 HB3 -0.02 -0.03 -0.09 -0.04 1.99 1.81 2kldA1 GLU 740 HG2 -0.02 -0.05 0.02 -0.04 2.34 2.24 2kldA1 GLU 740 HG3 -0.01 0.08 0.01 -0.04 2.34 2.37 2kldA1 LEU 741 H -0.10 0.19 -0.54 -0.55 8.37 7.38 2kldA1 LEU 741 HA -0.07 -0.00 0.40 -0.75 4.35 3.92 2kldA1 LEU 741 HB2 -0.10 0.07 0.25 -0.04 1.64 1.83 2kldA1 LEU 741 HB3 -0.24 0.28 0.19 -0.04 1.64 1.83 2kldA1 LEU 741 HG -0.10 -0.03 -0.20 -0.04 1.64 1.27 2kldA1 LEU 741 HD13 -0.04 -0.01 0.05 -0.04 0.93 0.88 2kldA1 LEU 741 HD23 -0.09 -0.00 -0.05 -0.04 0.89 0.71 2kldA1 ARG 742 H -0.15 0.24 -0.73 -0.55 8.46 7.26 2kldA1 ARG 742 HA -0.12 0.10 0.21 -0.75 4.34 3.78 2kldA1 ARG 742 HB2 -0.08 0.12 0.02 -0.04 1.90 1.92 2kldA1 ARG 742 HB3 -0.09 -0.01 0.02 -0.04 1.80 1.68 2kldA1 ARG 742 HG2 -0.23 0.03 0.03 -0.04 1.67 1.47 2kldA1 ARG 742 HG3 -0.13 -0.04 0.05 -0.04 1.67 1.50 2kldA1 ARG 742 HD2 -0.23 -0.00 -0.09 -0.04 3.22 2.85 2kldA1 ARG 742 HD3 -0.65 0.05 -0.06 -0.04 3.22 2.52 2kldA1 GLN 743 H -0.06 0.31 -0.49 -0.55 8.47 7.69 2kldA1 GLN 743 HA -0.03 0.03 0.22 -0.75 4.36 3.82 2kldA1 GLN 743 HB2 -0.03 -0.01 0.18 -0.04 2.15 2.25 2kldA1 GLN 743 HB3 -0.04 0.09 0.14 -0.04 2.02 2.16 2kldA1 GLN 743 HG2 -0.03 -0.10 -0.20 -0.04 2.40 2.02 2kldA1 GLN 743 HG3 -0.02 0.08 0.06 -0.04 2.39 2.47 2kldA1 GLN 743 HE21 -0.02 0.10 0.07 -0.04 6.97 7.08 2kldA1 GLN 743 HE22 -0.01 -0.03 0.03 -0.04 7.69 7.64 2kldA1 ASP 744 H -0.05 0.24 -0.58 -0.55 8.40 7.46 2kldA1 ASP 744 HA -0.03 0.00 0.51 -0.75 4.63 4.36 2kldA1 ASP 744 HB2 -0.04 -0.14 -0.04 -0.04 2.71 2.45 2kldA1 ASP 744 HB3 -0.04 0.10 0.05 -0.04 2.70 2.76 2kldA1 LEU 745 H -0.05 0.41 -0.08 -0.55 8.37 8.10 2kldA1 LEU 745 HA -0.03 0.29 0.97 -0.75 4.35 4.81 2kldA1 LEU 745 HB2 -0.04 -0.06 0.15 -0.04 1.64 1.64 2kldA1 LEU 745 HB3 -0.03 0.01 -0.03 -0.04 1.64 1.55 2kldA1 LEU 745 HG -0.06 0.10 0.00 -0.04 1.64 1.64 2kldA1 LEU 745 HD13 -0.09 -0.02 -0.18 -0.04 0.93 0.60 2kldA1 LEU 745 HD23 -0.03 -0.02 -0.04 -0.04 0.89 0.75 2kldA1 LYS 746 H -0.04 0.18 -0.56 -0.55 8.42 7.45 2kldA1 LYS 746 HA -0.05 -0.05 0.56 -0.75 4.32 4.03 2kldA1 LYS 746 HB2 -0.03 0.01 0.07 -0.04 1.87 1.88 2kldA1 LYS 746 HB3 -0.03 -0.05 -0.01 -0.04 1.79 1.65 2kldA1 LYS 746 HG2 -0.04 -0.05 -0.58 -0.04 1.46 0.75 2kldA1 LYS 746 HG3 -0.03 0.19 0.01 -0.04 1.46 1.58 2kldA1 LYS 746 HD2 -0.02 -0.09 -0.05 -0.04 1.69 1.48 2kldA1 LYS 746 HD3 -0.02 0.03 -0.01 -0.04 1.68 1.63 2kldA1 LYS 746 HE2 -0.02 0.03 -0.05 -0.04 2.99 2.91 2kldA1 LYS 746 HE3 -0.02 -0.05 -0.08 -0.04 2.99 2.80 2kldA1 GLY 747 H -0.04 0.15 0.23 -0.55 8.43 8.22 2kldA1 GLY 747 HA2 -0.04 -0.02 0.31 -0.51 4.01 3.75 2kldA1 GLY 747 HA3 -0.04 0.21 0.87 -0.51 4.01 4.54 2kldA1 LYS 748 H -0.05 0.48 0.04 -0.55 8.42 8.35 2kldA1 LYS 748 HA -0.05 0.08 0.79 -0.75 4.32 4.38 2kldA1 LYS 748 HB2 -0.03 0.00 -0.00 -0.04 1.87 1.80 2kldA1 LYS 748 HB3 -0.04 0.19 0.17 -0.04 1.79 2.07 2kldA1 LYS 748 HG2 -0.02 -0.07 0.01 -0.04 1.46 1.35 2kldA1 LYS 748 HG3 -0.02 -0.00 -0.02 -0.04 1.46 1.37 2kldA1 LYS 748 HD2 -0.02 -0.01 -0.11 -0.04 1.69 1.50 2kldA1 LYS 748 HD3 -0.02 0.03 -0.70 -0.04 1.68 0.95 2kldA1 LYS 748 HE2 0.02 -0.08 -0.11 -0.04 2.99 2.78 2kldA1 LYS 748 HE3 0.01 -0.03 -0.07 -0.04 2.99 2.86 2kldA1 GLY 749 H -0.06 0.11 0.12 -0.55 8.43 8.06 2kldA1 GLY 749 HA2 0.04 -0.05 0.35 -0.51 4.01 3.85 2kldA1 GLY 749 HA3 0.02 0.15 0.57 -0.51 4.01 4.24 2kldA1 HIS 750 H 0.18 0.02 0.13 -0.55 8.41 8.20 2kldA1 HIS 750 HA 0.01 0.29 0.86 -0.75 4.63 5.04 2kldA1 HIS 750 HB2 0.02 -0.11 0.19 -0.04 3.26 3.32 2kldA1 HIS 750 HB3 0.01 0.04 0.05 -0.04 3.20 3.26 2kldA1 HIS 750 HD2 0.01 -0.07 0.01 -0.04 6.97 6.87 2kldA1 HIS 750 HE1 0.00 0.03 -0.01 -0.04 7.75 7.73 2kldA1 THR 751 H 0.15 0.04 0.20 -0.55 8.28 8.13 2kldA1 THR 751 HA 0.08 0.33 0.99 -0.75 4.39 5.03 2kldA1 THR 751 HB 0.07 -0.12 0.09 -0.04 4.32 4.32 2kldA1 THR 751 HG23 0.06 0.05 -0.07 -0.04 1.22 1.22 2kldA1 ASP 752 H 0.11 0.27 0.15 -0.55 8.40 8.39 2kldA1 ASP 752 HA 0.25 0.14 0.50 -0.75 4.63 4.76 2kldA1 ASP 752 HB2 0.18 0.03 0.11 -0.04 2.71 2.99 2kldA1 ASP 752 HB3 0.55 0.02 0.04 -0.04 2.70 3.27 2kldA1 ALA 753 H 0.09 0.11 -0.15 -0.55 8.40 7.91 2kldA1 ALA 753 HA 0.02 0.11 0.35 -0.75 4.34 4.06 2kldA1 ALA 753 HB3 0.02 0.05 0.05 -0.04 1.41 1.48 2kldA1 GLU 754 H 0.09 0.20 -0.46 -0.55 8.60 7.89 2kldA1 GLU 754 HA 0.04 0.12 0.44 -0.75 4.29 4.13 2kldA1 GLU 754 HB2 0.09 0.11 0.14 -0.04 2.09 2.38 2kldA1 GLU 754 HB3 0.06 0.05 0.06 -0.04 1.99 2.11 2kldA1 GLU 754 HG2 0.03 0.08 0.04 -0.04 2.34 2.45 2kldA1 GLU 754 HG3 0.06 -0.11 0.07 -0.04 2.34 2.32 2kldA1 ILE 755 H 0.18 0.24 -0.17 -0.55 8.25 7.95 2kldA1 ILE 755 HA 0.15 0.10 0.56 -0.75 4.18 4.23 2kldA1 ILE 755 HB 0.36 0.10 0.12 -0.04 1.89 2.43 2kldA1 ILE 755 HG12 0.06 -0.00 -0.05 -0.04 1.49 1.47 2kldA1 ILE 755 HG13 0.11 -0.01 0.06 -0.04 1.21 1.33 2kldA1 ILE 755 HG23 0.04 -0.01 -0.02 -0.04 0.93 0.90 2kldA1 ILE 755 HD13 -0.05 0.04 -0.07 -0.04 0.88 0.77 2kldA1 GLU 756 H 0.28 0.53 -0.08 -0.55 8.60 8.79 2kldA1 GLU 756 HA 0.09 0.03 0.37 -0.75 4.29 4.03 2kldA1 GLU 756 HB2 -0.14 -0.01 0.03 -0.04 2.09 1.93 2kldA1 GLU 756 HB3 -0.07 0.13 0.16 -0.04 1.99 2.17 2kldA1 GLU 756 HG2 -0.31 0.04 -0.13 -0.04 2.34 1.90 2kldA1 GLU 756 HG3 -0.16 -0.00 0.03 -0.04 2.34 2.17 2kldA1 ALA 757 H -0.03 0.31 -0.44 -0.55 8.40 7.69 2kldA1 ALA 757 HA -0.18 0.06 0.42 -0.75 4.34 3.89 2kldA1 ALA 757 HB3 -0.02 0.05 0.10 -0.04 1.41 1.49 2kldA1 ILE 758 H 0.04 0.34 -0.18 -0.55 8.25 7.90 2kldA1 ILE 758 HA 0.19 0.08 0.49 -0.75 4.18 4.19 2kldA1 ILE 758 HB 0.06 0.04 0.11 -0.04 1.89 2.05 2kldA1 ILE 758 HG12 0.05 -0.01 0.04 -0.04 1.49 1.53 2kldA1 ILE 758 HG13 -0.02 0.01 -0.01 -0.04 1.21 1.15 2kldA1 ILE 758 HG23 0.12 0.06 0.11 -0.04 0.93 1.19 2kldA1 ILE 758 HD13 0.14 -0.01 -0.27 -0.04 0.88 0.69 2kldA1 PHE 759 H 0.14 0.57 -0.15 -0.55 8.34 8.35 2kldA1 PHE 759 HA 0.12 -0.03 0.28 -0.75 4.62 4.24 2kldA1 PHE 759 HB2 0.10 -0.20 -0.12 -0.04 3.15 2.90 2kldA1 PHE 759 HB3 0.16 0.05 0.00 -0.04 3.06 3.23 2kldA1 PHE 759 HD2 0.21 -0.06 -0.51 -0.04 7.28 6.89 2kldA1 PHE 759 HE2 -0.24 -0.05 -0.02 -0.04 7.38 7.03 2kldA1 PHE 759 HZ -0.14 -0.07 0.03 -0.04 7.32 7.11 2kldA1 THR 760 H -0.44 0.30 -0.49 -0.55 8.28 7.11 2kldA1 THR 760 HA 0.01 0.11 0.37 -0.75 4.39 4.13 2kldA1 THR 760 HB -0.20 0.10 0.14 -0.04 4.32 4.33 2kldA1 THR 760 HG23 -0.10 -0.02 -0.02 -0.04 1.22 1.05 2kldA1 LYS 761 H -0.10 0.22 -0.16 -0.55 8.42 7.82 2kldA1 LYS 761 HA -0.19 0.18 0.81 -0.75 4.32 4.37 2kldA1 LYS 761 HB2 -0.27 -0.03 0.02 -0.04 1.87 1.54 2kldA1 LYS 761 HB3 -0.72 0.01 0.04 -0.04 1.79 1.08 2kldA1 LYS 761 HG2 -0.56 -0.03 -0.04 -0.04 1.46 0.79 2kldA1 LYS 761 HG3 -0.95 0.03 -0.26 -0.04 1.46 0.24 2kldA1 LYS 761 HD2 -0.22 0.06 0.12 -0.04 1.69 1.60 2kldA1 LYS 761 HD3 -0.20 -0.04 0.01 -0.04 1.68 1.41 2kldA1 LYS 761 HE2 -0.14 -0.03 0.01 -0.04 2.99 2.79 2kldA1 LYS 761 HE3 -0.18 -0.01 -0.01 -0.04 2.99 2.75 2kldA1 TYR 762 H 0.02 0.47 0.07 -0.55 8.29 8.30 2kldA1 TYR 762 HA 0.03 0.22 0.76 -0.75 4.56 4.82 2kldA1 TYR 762 HB2 0.04 0.03 0.02 -0.04 3.06 3.12 2kldA1 TYR 762 HB3 0.03 -0.05 0.10 -0.04 2.98 3.01 2kldA1 TYR 762 HD2 0.01 0.11 0.07 -0.04 7.15 7.30 2kldA1 TYR 762 HE2 -0.00 -0.00 -0.02 -0.04 6.85 6.79 2kldA1 ASP 763 H 0.14 0.41 -0.20 -0.55 8.40 8.21 2kldA1 ASP 763 HA 0.11 0.10 0.56 -0.75 4.63 4.66 2kldA1 ASP 763 HB2 0.21 0.04 0.06 -0.04 2.71 2.98 2kldA1 ASP 763 HB3 0.17 0.15 0.10 -0.04 2.70 3.08 2kldA1 GLN 764 H 0.05 0.08 0.15 -0.55 8.47 8.21 2kldA1 GLN 764 HA 0.03 0.25 0.40 -0.75 4.36 4.28 2kldA1 GLN 764 HB2 0.02 0.06 0.06 -0.04 2.15 2.26 2kldA1 GLN 764 HB3 0.03 -0.01 0.16 -0.04 2.02 2.15 2kldA1 GLN 764 HG2 0.02 -0.12 0.12 -0.04 2.40 2.38 2kldA1 GLN 764 HG3 0.01 0.07 -0.10 -0.04 2.39 2.33 2kldA1 GLN 764 HE21 0.04 0.04 0.02 -0.04 6.97 7.03 2kldA1 GLN 764 HE22 0.03 -0.03 -0.04 -0.04 7.69 7.61 2kldA1 ASP 765 H 0.02 -0.14 -0.11 -0.55 8.40 7.62 2kldA1 ASP 765 HA -0.01 0.35 0.87 -0.75 4.63 5.09 2kldA1 ASP 765 HB2 -0.04 -0.01 -0.03 -0.04 2.71 2.59 2kldA1 ASP 765 HB3 -0.03 -0.19 -0.01 -0.04 2.70 2.43 2kldA1 GLY 766 H 0.05 -0.21 -0.49 -0.55 8.43 7.23 2kldA1 GLY 766 HA2 0.14 0.27 0.27 -0.51 4.01 4.17 2kldA1 GLY 766 HA3 0.05 0.21 0.52 -0.51 4.01 4.29 2kldA1 ASP 767 H 0.03 -0.27 -0.21 -0.55 8.40 7.40 2kldA1 ASP 767 HA 0.03 0.35 0.88 -0.75 4.63 5.13 2kldA1 ASP 767 HB2 -0.03 0.14 -0.24 -0.04 2.71 2.55 2kldA1 ASP 767 HB3 -0.05 -0.27 -0.03 -0.04 2.70 2.30 2kldA1 GLN 768 H -0.09 -0.04 0.02 -0.55 8.47 7.82 2kldA1 GLN 768 HA -0.10 -0.06 0.29 -0.75 4.36 3.74 2kldA1 GLN 768 HB2 -0.22 -0.02 -0.25 -0.04 2.15 1.62 2kldA1 GLN 768 HB3 -0.79 0.17 0.09 -0.04 2.02 1.45 2kldA1 GLN 768 HG2 -0.07 -0.03 -0.68 -0.04 2.40 1.57 2kldA1 GLN 768 HG3 -0.04 -0.04 -0.19 -0.04 2.39 2.08 2kldA1 GLN 768 HE21 0.18 0.06 -0.07 -0.04 6.97 7.11 2kldA1 GLN 768 HE22 0.09 -0.06 -0.07 -0.04 7.69 7.61 2kldA1 GLU 769 H -0.05 0.21 0.37 -0.55 8.60 8.58 2kldA1 GLU 769 HA -0.01 -0.20 0.52 -0.75 4.29 3.85 2kldA1 GLU 769 HB2 -0.05 0.22 0.01 -0.04 2.09 2.23 2kldA1 GLU 769 HB3 0.00 0.07 0.26 -0.04 1.99 2.28 2kldA1 GLU 769 HG2 0.05 -0.19 0.23 -0.04 2.34 2.38 2kldA1 GLU 769 HG3 0.03 0.24 0.43 -0.04 2.34 2.99 2kldA1 LEU 770 H 0.01 0.43 0.54 -0.55 8.37 8.79 2kldA1 LEU 770 HA 0.13 0.22 0.85 -0.75 4.35 4.80 2kldA1 LEU 770 HB2 0.06 0.06 0.31 -0.04 1.64 2.03 2kldA1 LEU 770 HB3 0.23 -0.04 0.06 -0.04 1.64 1.84 2kldA1 LEU 770 HG -0.01 -0.16 -0.09 -0.04 1.64 1.34 2kldA1 LEU 770 HD13 -0.01 -0.03 0.04 -0.04 0.93 0.89 2kldA1 LEU 770 HD23 -0.03 0.06 -0.04 -0.04 0.89 0.85 2kldA1 THR 771 H 0.09 0.33 0.23 -0.55 8.28 8.38 2kldA1 THR 771 HA 0.02 0.14 1.05 -0.75 4.39 4.85 2kldA1 THR 771 HB -0.05 0.07 0.07 -0.04 4.32 4.38 2kldA1 THR 771 HG23 -0.01 0.01 -0.06 -0.04 1.22 1.12 2kldA1 GLU 772 H 0.04 0.21 0.13 -0.55 8.60 8.43 2kldA1 GLU 772 HA 0.09 0.09 0.35 -0.75 4.29 4.07 2kldA1 GLU 772 HB2 -0.17 0.17 0.03 -0.04 2.09 2.08 2kldA1 GLU 772 HB3 -0.11 0.07 0.10 -0.04 1.99 2.02 2kldA1 GLU 772 HG2 -0.05 -0.09 -0.27 -0.04 2.34 1.89 2kldA1 GLU 772 HG3 -0.07 0.09 -0.06 -0.04 2.34 2.26 2kldA1 HIS 773 H -0.17 0.20 -0.68 -0.55 8.41 7.22 2kldA1 HIS 773 HA 0.02 0.19 0.44 -0.75 4.63 4.53 2kldA1 HIS 773 HB2 0.02 -0.14 -0.00 -0.04 3.26 3.09 2kldA1 HIS 773 HB3 0.01 0.10 0.00 -0.04 3.20 3.27 2kldA1 HIS 773 HD2 0.01 0.05 0.03 -0.04 6.97 7.01 2kldA1 HIS 773 HE1 0.00 -0.02 0.11 -0.04 7.75 7.80 2kldA1 GLU 774 H 0.15 -0.01 -0.13 -0.55 8.60 8.07 2kldA1 GLU 774 HA 0.07 0.17 0.49 -0.75 4.29 4.27 2kldA1 GLU 774 HB2 0.04 0.12 -0.04 -0.04 2.09 2.18 2kldA1 GLU 774 HB3 0.04 0.06 0.03 -0.04 1.99 2.08 2kldA1 GLU 774 HG2 0.04 0.02 0.07 -0.04 2.34 2.43 2kldA1 GLU 774 HG3 0.08 0.03 0.01 -0.04 2.34 2.43 2kldA1 HIS 775 H 0.14 -0.19 -0.32 -0.55 8.41 7.49 2kldA1 HIS 775 HA 0.00 0.22 0.40 -0.75 4.63 4.50 2kldA1 HIS 775 HB2 -0.01 -0.17 0.07 -0.04 3.26 3.11 2kldA1 HIS 775 HB3 -0.02 0.09 0.06 -0.04 3.20 3.29 2kldA1 HIS 775 HD2 -0.02 -0.15 -0.06 -0.04 6.97 6.70 2kldA1 HIS 775 HE1 -0.01 0.04 -0.00 -0.04 7.75 7.74 2kldA1 GLN 776 H 0.09 0.34 -0.34 -0.55 8.47 8.01 2kldA1 GLN 776 HA 0.01 0.11 0.48 -0.75 4.36 4.21 2kldA1 GLN 776 HB2 0.00 -0.01 0.09 -0.04 2.15 2.19 2kldA1 GLN 776 HB3 -0.03 -0.03 0.11 -0.04 2.02 2.03 2kldA1 GLN 776 HG2 0.02 -0.08 0.07 -0.04 2.40 2.37 2kldA1 GLN 776 HG3 0.05 0.10 0.18 -0.04 2.39 2.68 2kldA1 GLN 776 HE21 0.02 -0.03 0.00 -0.04 6.97 6.92 2kldA1 GLN 776 HE22 0.03 -0.02 -0.03 -0.04 7.69 7.63 2kldA1 GLN 777 H 0.07 0.15 -0.46 -0.55 8.47 7.68 2kldA1 GLN 777 HA 0.03 0.06 0.49 -0.75 4.36 4.19 2kldA1 GLN 777 HB2 0.04 0.15 0.13 -0.04 2.15 2.43 2kldA1 GLN 777 HB3 0.03 0.01 0.11 -0.04 2.02 2.13 2kldA1 GLN 777 HG2 0.03 -0.02 0.07 -0.04 2.40 2.44 2kldA1 GLN 777 HG3 0.05 0.09 0.12 -0.04 2.39 2.61 2kldA1 GLN 777 HE21 0.03 -0.12 0.01 -0.04 6.97 6.85 2kldA1 GLN 777 HE22 0.03 0.03 0.02 -0.04 7.69 7.74 2kldA1 MET 778 H 0.07 0.26 -0.24 -0.55 8.47 8.01 2kldA1 MET 778 HA 0.06 0.03 0.32 -0.75 4.52 4.17 2kldA1 MET 778 HB2 0.03 0.20 0.04 -0.04 2.15 2.39 2kldA1 MET 778 HB3 0.03 -0.07 0.06 -0.04 2.03 2.01 2kldA1 MET 778 HG2 0.07 0.11 -0.30 -0.04 2.63 2.47 2kldA1 MET 778 HG3 0.05 -0.06 -0.06 -0.04 2.56 2.44 2kldA1 MET 778 HE3 0.11 -0.03 -0.01 -0.04 2.10 2.13 2kldA1 ARG 779 H 0.03 0.22 -1.09 -0.55 8.46 7.07 2kldA1 ARG 779 HA 0.01 0.16 0.83 -0.75 4.34 4.60 2kldA1 ARG 779 HB2 0.02 -0.00 -0.03 -0.04 1.90 1.85 2kldA1 ARG 779 HB3 0.01 -0.01 -0.05 -0.04 1.80 1.72 2kldA1 ARG 779 HG2 0.01 0.01 -0.09 -0.04 1.67 1.56 2kldA1 ARG 779 HG3 0.02 0.05 -0.22 -0.04 1.67 1.48 2kldA1 ARG 779 HD2 0.01 -0.00 -0.02 -0.04 3.22 3.17 2kldA1 ARG 779 HD3 0.02 0.04 0.01 -0.04 3.22 3.24 2kldA1 ASP 780 H 0.01 0.21 0.07 -0.55 8.40 8.14 2kldA1 ASP 780 HA 0.02 0.03 0.60 -0.75 4.63 4.52 2kldA1 ASP 780 HB2 0.01 0.09 0.07 -0.04 2.71 2.85 2kldA1 ASP 780 HB3 0.01 0.07 0.18 -0.04 2.70 2.92 2kldA1 ASP 781 H 0.02 0.20 0.27 -0.55 8.40 8.35 2kldA1 ASP 781 HA 0.02 0.17 0.58 -0.75 4.63 4.64 2kldA1 ASP 781 HB2 0.02 0.09 0.12 -0.04 2.71 2.90 2kldA1 ASP 781 HB3 0.02 -0.03 0.08 -0.04 2.70 2.72 2kldA1 LEU 782 H 0.02 -0.06 -0.17 -0.55 8.37 7.61 2kldA1 LEU 782 HA 0.02 0.18 0.38 -0.75 4.35 4.18 2kldA1 LEU 782 HB2 0.03 -0.13 0.11 -0.04 1.64 1.61 2kldA1 LEU 782 HB3 0.03 -0.09 0.06 -0.04 1.64 1.59 2kldA1 LEU 782 HG 0.05 0.06 -0.30 -0.04 1.64 1.40 2kldA1 LEU 782 HD13 0.04 0.05 -0.14 -0.04 0.93 0.84 2kldA1 LEU 782 HD23 0.06 0.05 -0.04 -0.04 0.89 0.92 2kldA1 GLU 783 H 0.02 -0.01 -0.24 -0.55 8.60 7.83 2kldA1 GLU 783 HA 0.02 0.06 0.31 -0.75 4.29 3.93 2kldA1 GLU 783 HB2 0.02 -0.06 0.07 -0.04 2.09 2.07 2kldA1 GLU 783 HB3 0.01 0.13 0.03 -0.04 1.99 2.12 2kldA1 GLU 783 HG2 0.01 0.02 -0.18 -0.04 2.34 2.15 2kldA1 GLU 783 HG3 0.01 -0.01 0.03 -0.04 2.34 2.34 2kldA1 LYS 784 H 0.02 0.08 -0.59 -0.55 8.42 7.37 2kldA1 LYS 784 HA 0.02 0.07 0.58 -0.75 4.32 4.22 2kldA1 LYS 784 HB2 0.01 0.07 0.18 -0.04 1.87 2.09 2kldA1 LYS 784 HB3 0.01 -0.04 -0.02 -0.04 1.79 1.70 2kldA1 LYS 784 HG2 0.01 0.02 -0.07 -0.04 1.46 1.38 2kldA1 LYS 784 HG3 0.01 0.01 -0.04 -0.04 1.46 1.40 2kldA1 LYS 784 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.62 2kldA1 LYS 784 HD3 0.01 -0.00 -0.04 -0.04 1.68 1.60 2kldA1 LYS 784 HE2 0.01 0.15 -0.12 -0.04 2.99 3.00 2kldA1 LYS 784 HE3 0.01 -0.02 0.03 -0.04 2.99 2.97 2kldA1 GLU 785 H 0.02 0.22 0.09 -0.55 8.60 8.39 2kldA1 GLU 785 HA 0.02 0.19 0.83 -0.75 4.29 4.58 2kldA1 GLU 785 HB2 0.02 -0.03 0.20 -0.04 2.09 2.24 2kldA1 GLU 785 HB3 0.02 0.03 0.15 -0.04 1.99 2.15 2kldA1 GLU 785 HG2 0.03 0.07 -0.07 -0.04 2.34 2.32 2kldA1 GLU 785 HG3 0.02 0.09 -0.06 -0.04 2.34 2.36 2kldA1 ARG 786 H 0.02 0.48 -0.24 -0.55 8.46 8.16 2kldA1 ARG 786 HA 0.01 0.07 0.40 -0.75 4.34 4.08 2kldA1 ARG 786 HB2 0.01 -0.02 -0.01 -0.04 1.90 1.84 2kldA1 ARG 786 HB3 0.01 -0.01 0.01 -0.04 1.80 1.77 2kldA1 ARG 786 HG2 0.01 0.22 0.09 -0.04 1.67 1.95 2kldA1 ARG 786 HG3 0.01 -0.05 0.00 -0.04 1.67 1.60 2kldA1 ARG 786 HD2 0.01 -0.03 -0.03 -0.04 3.22 3.13 2kldA1 ARG 786 HD3 0.01 -0.01 0.00 -0.04 3.22 3.19 2kldA1 GLU 787 H 0.02 0.09 -0.10 -0.55 8.60 8.06 2kldA1 GLU 787 HA 0.02 0.15 0.80 -0.75 4.29 4.49 2kldA1 GLU 787 HB2 0.03 0.01 -0.01 -0.04 2.09 2.08 2kldA1 GLU 787 HB3 0.03 0.02 -0.01 -0.04 1.99 1.99 2kldA1 GLU 787 HG2 0.02 0.03 -0.08 -0.04 2.34 2.27 2kldA1 GLU 787 HG3 0.02 -0.03 -0.02 -0.04 2.34 2.26 2kldA1 ASP 788 H 0.02 0.11 0.11 -0.55 8.40 8.09 2kldA1 ASP 788 HA 0.02 0.14 0.60 -0.75 4.63 4.64 2kldA1 ASP 788 HB2 0.01 0.05 0.04 -0.04 2.71 2.76 2kldA1 ASP 788 HB3 0.01 -0.06 0.10 -0.04 2.70 2.71 2kldA1 LEU 789 H 0.04 0.21 0.13 -0.55 8.37 8.20 2kldA1 LEU 789 HA 0.18 0.02 0.53 -0.75 4.35 4.34 2kldA1 LEU 789 HB2 0.06 0.04 0.10 -0.04 1.64 1.81 2kldA1 LEU 789 HB3 0.07 -0.02 0.19 -0.04 1.64 1.83 2kldA1 LEU 789 HG 0.12 -0.04 0.01 -0.04 1.64 1.68 2kldA1 LEU 789 HD13 0.02 -0.00 0.00 -0.04 0.93 0.91 2kldA1 LEU 789 HD23 0.17 0.04 -0.18 -0.04 0.89 0.88 2kldA1 ASP 790 H -0.04 0.13 0.14 -0.55 8.40 8.08 2kldA1 ASP 790 HA -0.07 0.12 0.51 -0.75 4.63 4.44 2kldA1 ASP 790 HB2 -0.13 0.08 0.07 -0.04 2.71 2.69 2kldA1 ASP 790 HB3 -0.42 0.12 -0.05 -0.04 2.70 2.30 2kldA1 LEU 791 H -0.10 0.09 0.13 -0.55 8.37 7.94 2kldA1 LEU 791 HA -0.01 0.16 0.48 -0.75 4.35 4.22 2kldA1 LEU 791 HB2 -0.03 0.03 0.12 -0.04 1.64 1.73 2kldA1 LEU 791 HB3 -0.04 -0.06 0.16 -0.04 1.64 1.65 2kldA1 LEU 791 HG -0.00 0.03 0.04 -0.04 1.64 1.66 2kldA1 LEU 791 HD13 -0.01 0.00 0.01 -0.04 0.93 0.89 2kldA1 LEU 791 HD23 -0.01 -0.00 -0.16 -0.04 0.89 0.68 2kldA1 ASP 792 H -0.13 0.04 0.04 -0.55 8.40 7.81 2kldA1 ASP 792 HA -0.02 0.21 0.78 -0.75 4.63 4.84 2kldA1 ASP 792 HB2 -0.03 0.06 0.02 -0.04 2.71 2.72 2kldA1 ASP 792 HB3 -0.06 -0.01 0.12 -0.04 2.70 2.71 2kldA1 HIS 793 H 0.08 0.27 -0.08 -0.55 8.41 8.13 2kldA1 HIS 793 HA -0.00 0.26 0.87 -0.75 4.63 5.00 2kldA1 HIS 793 HB2 -0.01 -0.09 -0.03 -0.04 3.26 3.10 2kldA1 HIS 793 HB3 -0.01 -0.04 0.09 -0.04 3.20 3.20 2kldA1 HIS 793 HD2 -0.01 0.08 -0.21 -0.04 6.97 6.78 2kldA1 HIS 793 HE1 -0.00 -0.07 0.03 -0.04 7.75 7.66 2kldA1 SER 794 H 0.01 0.16 -0.37 -0.55 8.46 7.71 2kldA1 SER 794 HA 0.01 0.07 0.30 -0.75 4.49 4.12 2kldA1 SER 794 HB2 0.03 0.05 0.07 -0.04 3.95 4.05 2kldA1 SER 794 HB3 0.01 0.04 0.09 -0.04 3.93 4.03 2kldA1 SER 795 H 0.03 0.13 0.22 -0.55 8.46 8.30 2kldA1 SER 795 HA 0.01 0.23 0.71 -0.75 4.49 4.69 2kldA1 SER 795 HB2 0.01 -0.17 0.24 -0.04 3.95 3.99 2kldA1 SER 795 HB3 0.01 0.06 0.09 -0.04 3.93 4.05 2kldA1 LEU 796 H 0.01 0.14 0.06 -0.55 8.37 8.04 2kldA1 LEU 796 HA 0.01 0.27 0.65 -0.75 4.35 4.52 2kldA1 LEU 796 HB2 -0.01 -0.02 0.04 -0.04 1.64 1.61 2kldA1 LEU 796 HB3 -0.02 0.04 0.05 -0.04 1.64 1.68 2kldA1 LEU 796 HG -0.00 0.14 -0.15 -0.04 1.64 1.59 2kldA1 LEU 796 HD13 -0.00 -0.00 -0.17 -0.04 0.93 0.71 2kldA1 LEU 796 HD23 -0.01 -0.00 -0.02 -0.04 0.89 0.82