============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 9 0.840 113.046 -10.068 -40.909 -99.200 -91.000 TYR 10 0.840 119.023 -6.587 -36.343 -99.200 -91.000 PHE 33 1.000 118.096 -15.197 -31.863 -99.200 -91.000 TYR 40 0.840 109.988 -2.634 -41.751 -99.200 -91.000 TYR 44 0.840 117.371 -9.583 -24.529 -99.200 -91.000 PHE 45 1.000 113.075 -14.658 -28.715 -99.200 -91.000 HIS 61 0.900 106.617 -14.453 -41.029 -99.200 -91.000 TYR 70 0.840 107.462 -20.702 -33.700 -99.200 -91.000 TRP 91 1.040 107.084 8.264 -34.369 -99.200 -91.000 TRP6 91 1.020 108.831 7.628 -35.831 -99.200 -91.000 TYR 112 0.840 101.045 6.622 -30.925 -99.200 -91.000 PHE 127 1.000 103.836 0.944 -22.571 -99.200 -91.000 TYR 130 0.840 105.886 5.967 -28.402 -99.200 -91.000 TRP 137 1.040 103.847 -0.772 -27.977 -99.200 -91.000 TRP6 137 1.020 102.243 -1.579 -29.518 -99.200 -91.000 PHE 139 1.000 104.690 -5.534 -27.721 -99.200 -91.000 HIS 143 0.900 101.026 -16.510 -25.135 -99.200 -91.000 PHE 144 1.000 106.487 -13.843 -29.680 -99.200 -91.000 TYR 147 0.840 101.984 -10.542 -28.344 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2q5xA1 GLY 716 HA2 -0.02 -0.01 0.12 -0.51 4.01 3.58 2q5xA1 GLY 716 HA3 -0.03 -0.04 0.16 -0.51 4.01 3.59 2q5xA1 ILE 717 H -0.03 0.25 0.08 -0.55 8.25 8.00 2q5xA1 ILE 717 HA -0.05 0.24 0.71 -0.75 4.18 4.32 2q5xA1 ILE 717 HB -0.03 -0.04 0.16 -0.04 1.89 1.94 2q5xA1 ILE 717 HG12 -0.08 0.18 0.02 -0.04 1.49 1.57 2q5xA1 ILE 717 HG13 -0.05 -0.04 0.01 -0.04 1.21 1.10 2q5xA1 ILE 717 HG23 -0.06 -0.00 -0.07 -0.04 0.93 0.76 2q5xA1 ILE 717 HD13 -0.07 -0.03 -0.08 -0.04 0.88 0.65 2q5xA1 ILE 718 H -0.05 0.52 0.33 -0.55 8.25 8.50 2q5xA1 ILE 718 HA -0.03 0.21 0.96 -0.75 4.18 4.57 2q5xA1 ILE 718 HB -0.05 -0.14 0.22 -0.04 1.89 1.88 2q5xA1 ILE 718 HG12 -0.03 0.03 -0.19 -0.04 1.49 1.25 2q5xA1 ILE 718 HG13 -0.03 0.13 -0.44 -0.04 1.21 0.82 2q5xA1 ILE 718 HG23 -0.05 -0.02 -0.14 -0.04 0.93 0.68 2q5xA1 ILE 718 HD13 -0.03 -0.00 -0.05 -0.04 0.88 0.76 2q5xA1 LEU 719 H -0.03 0.35 0.06 -0.55 8.37 8.20 2q5xA1 LEU 719 HA -0.11 -0.02 0.60 -0.75 4.35 4.07 2q5xA1 LEU 719 HB2 -0.03 0.04 -0.19 -0.04 1.64 1.42 2q5xA1 LEU 719 HB3 0.00 0.02 0.07 -0.04 1.64 1.69 2q5xA1 LEU 719 HG -0.01 0.06 -0.23 -0.04 1.64 1.43 2q5xA1 LEU 719 HD13 -0.19 -0.02 -0.04 -0.04 0.93 0.63 2q5xA1 LEU 719 HD23 0.06 -0.01 -0.18 -0.04 0.89 0.72 2q5xA1 THR 720 H -0.10 0.00 0.14 -0.55 8.28 7.77 2q5xA1 THR 720 HA -0.01 0.27 0.99 -0.75 4.39 4.88 2q5xA1 THR 720 HB -0.02 0.03 0.07 -0.04 4.32 4.36 2q5xA1 THR 720 HG23 -0.03 -0.01 -0.16 -0.04 1.22 0.99 2q5xA1 LYS 721 H -0.15 -0.08 0.13 -0.55 8.42 7.77 2q5xA1 LYS 721 HA -0.03 0.02 0.45 -0.75 4.32 4.01 2q5xA1 LYS 721 HB2 -0.48 -0.02 0.13 -0.04 1.87 1.46 2q5xA1 LYS 721 HB3 -0.05 0.12 0.04 -0.04 1.79 1.86 2q5xA1 LYS 721 HG2 -0.11 0.02 0.07 -0.04 1.46 1.40 2q5xA1 LYS 721 HG3 -0.24 -0.18 0.13 -0.04 1.46 1.14 2q5xA1 LYS 721 HD2 -0.18 0.02 0.05 -0.04 1.69 1.55 2q5xA1 LYS 721 HD3 -0.18 0.04 0.06 -0.04 1.68 1.55 2q5xA1 LYS 721 HE2 -0.62 -0.20 0.15 -0.04 2.99 2.28 2q5xA1 LYS 721 HE3 -1.49 -0.06 0.07 -0.04 2.99 1.47 2q5xA1 VAL 722 H 0.04 0.08 0.24 -0.55 8.24 8.06 2q5xA1 VAL 722 HA 0.07 0.06 0.47 -0.75 4.13 3.98 2q5xA1 VAL 722 HB 0.05 -0.01 0.19 -0.04 2.12 2.31 2q5xA1 VAL 722 HG13 0.05 -0.00 -0.09 -0.04 0.97 0.89 2q5xA1 VAL 722 HG23 0.03 0.01 0.12 -0.04 0.95 1.07 2q5xA1 GLY 723 H 0.10 0.16 0.22 -0.55 8.43 8.36 2q5xA1 GLY 723 HA2 0.09 -0.04 0.41 -0.51 4.01 3.95 2q5xA1 GLY 723 HA3 0.06 0.21 0.81 -0.51 4.01 4.58 2q5xA1 TYR 724 H 0.28 0.42 -0.17 -0.55 8.29 8.27 2q5xA1 TYR 724 HA -0.02 0.27 0.96 -0.75 4.56 5.02 2q5xA1 TYR 724 HB2 -0.04 0.11 0.07 -0.04 3.06 3.15 2q5xA1 TYR 724 HB3 -0.08 -0.04 0.01 -0.04 2.98 2.83 2q5xA1 TYR 724 HD2 -0.11 0.02 -0.16 -0.04 7.15 6.86 2q5xA1 TYR 724 HE2 -0.15 -0.01 -0.10 -0.04 6.85 6.54 2q5xA1 TYR 725 H -0.26 0.65 0.45 -0.55 8.29 8.58 2q5xA1 TYR 725 HA 0.06 0.06 0.67 -0.75 4.56 4.59 2q5xA1 TYR 725 HB2 0.02 -0.04 0.12 -0.04 3.06 3.11 2q5xA1 TYR 725 HB3 0.02 0.08 -0.24 -0.04 2.98 2.79 2q5xA1 TYR 725 HD2 -0.02 0.13 -0.28 -0.04 7.15 6.94 2q5xA1 TYR 725 HE2 -0.06 -0.02 -0.32 -0.04 6.85 6.41 2q5xA1 THR 726 H 0.19 0.08 0.25 -0.55 8.28 8.25 2q5xA1 THR 726 HA -0.17 0.31 1.03 -0.75 4.39 4.81 2q5xA1 THR 726 HB 0.31 0.12 0.08 -0.04 4.32 4.79 2q5xA1 THR 726 HG23 0.14 -0.03 -0.11 -0.04 1.22 1.18 2q5xA1 ILE 727 H -0.06 0.63 0.23 -0.55 8.25 8.50 2q5xA1 ILE 727 HA 0.11 -0.07 0.49 -0.75 4.18 3.96 2q5xA1 ILE 727 HB 0.06 -0.04 0.10 -0.04 1.89 1.97 2q5xA1 ILE 727 HG12 0.13 0.03 -0.14 -0.04 1.49 1.47 2q5xA1 ILE 727 HG13 0.22 -0.06 -0.57 -0.04 1.21 0.76 2q5xA1 ILE 727 HG23 0.08 0.01 -0.08 -0.04 0.93 0.90 2q5xA1 ILE 727 HD13 0.10 -0.00 -0.14 -0.04 0.88 0.80 2q5xA1 PRO 728 HA 0.09 0.01 0.35 -0.51 4.44 4.37 2q5xA1 PRO 728 HB2 0.09 0.05 -0.10 -0.04 2.28 2.27 2q5xA1 PRO 728 HB3 0.07 -0.00 0.05 -0.04 2.02 2.09 2q5xA1 PRO 728 HG2 0.08 0.03 0.06 -0.04 2.03 2.16 2q5xA1 PRO 728 HG3 0.09 0.04 0.07 -0.04 2.03 2.19 2q5xA1 PRO 728 HD2 0.21 0.03 0.22 -0.04 3.68 4.10 2q5xA1 PRO 728 HD3 0.20 0.39 0.41 -0.04 3.65 4.60 2q5xA1 SER 729 H 0.07 0.08 0.12 -0.55 8.46 8.19 2q5xA1 SER 729 HA 0.11 0.32 0.43 -0.75 4.49 4.60 2q5xA1 SER 729 HB2 0.06 -0.04 0.17 -0.04 3.95 4.10 2q5xA1 SER 729 HB3 0.06 0.11 0.19 -0.04 3.93 4.25 2q5xA1 MET 730 H 0.09 0.16 0.23 -0.55 8.47 8.40 2q5xA1 MET 730 HA 0.06 0.13 0.41 -0.75 4.52 4.37 2q5xA1 MET 730 HB2 0.06 -0.02 0.15 -0.04 2.15 2.30 2q5xA1 MET 730 HB3 0.04 0.08 0.07 -0.04 2.03 2.17 2q5xA1 MET 730 HG2 0.09 -0.10 0.11 -0.04 2.63 2.69 2q5xA1 MET 730 HG3 0.06 0.10 0.04 -0.04 2.56 2.72 2q5xA1 MET 730 HE3 0.01 0.01 -0.04 -0.04 2.10 2.03 2q5xA1 ASP 731 H 0.04 0.04 -0.25 -0.55 8.40 7.68 2q5xA1 ASP 731 HA 0.02 0.13 0.40 -0.75 4.63 4.43 2q5xA1 ASP 731 HB2 0.03 -0.04 0.01 -0.04 2.71 2.67 2q5xA1 ASP 731 HB3 0.02 0.05 0.05 -0.04 2.70 2.77 2q5xA1 ASP 732 H 0.04 0.43 -0.46 -0.55 8.40 7.86 2q5xA1 ASP 732 HA 0.02 0.17 0.81 -0.75 4.63 4.87 2q5xA1 ASP 732 HB2 0.04 0.10 -0.01 -0.04 2.71 2.79 2q5xA1 ASP 732 HB3 0.03 0.01 0.07 -0.04 2.70 2.76 2q5xA1 LEU 733 H 0.03 0.35 -0.22 -0.55 8.37 7.98 2q5xA1 LEU 733 HA 0.01 0.04 0.32 -0.75 4.35 3.97 2q5xA1 LEU 733 HB2 0.00 0.11 0.11 -0.04 1.64 1.83 2q5xA1 LEU 733 HB3 -0.01 -0.03 -0.02 -0.04 1.64 1.54 2q5xA1 LEU 733 HG 0.04 0.04 0.01 -0.04 1.64 1.69 2q5xA1 LEU 733 HD13 0.00 0.00 -0.03 -0.04 0.93 0.86 2q5xA1 LEU 733 HD23 0.03 -0.00 -0.17 -0.04 0.89 0.71 2q5xA1 ALA 734 H 0.01 0.18 -0.22 -0.55 8.40 7.82 2q5xA1 ALA 734 HA -0.01 0.06 0.34 -0.75 4.34 3.99 2q5xA1 ALA 734 HB3 0.00 0.01 0.04 -0.04 1.41 1.42 2q5xA1 LYS 735 H 0.01 0.07 -0.30 -0.55 8.42 7.64 2q5xA1 LYS 735 HA 0.00 0.04 0.36 -0.75 4.32 3.98 2q5xA1 LYS 735 HB2 0.01 -0.06 0.10 -0.04 1.87 1.87 2q5xA1 LYS 735 HB3 0.01 0.11 0.12 -0.04 1.79 1.99 2q5xA1 LYS 735 HG2 0.01 0.05 -0.22 -0.04 1.46 1.26 2q5xA1 LYS 735 HG3 0.00 -0.02 0.03 -0.04 1.46 1.43 2q5xA1 LYS 735 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.62 2q5xA1 LYS 735 HD3 0.01 -0.03 0.01 -0.04 1.68 1.63 2q5xA1 LYS 735 HE2 0.01 0.04 0.03 -0.04 2.99 3.04 2q5xA1 LYS 735 HE3 0.01 0.02 -0.05 -0.04 2.99 2.93 2q5xA1 ILE 736 H 0.00 0.33 -0.15 -0.55 8.25 7.88 2q5xA1 ILE 736 HA 0.00 -0.00 0.40 -0.75 4.18 3.83 2q5xA1 ILE 736 HB -0.00 0.02 0.07 -0.04 1.89 1.94 2q5xA1 ILE 736 HG12 0.01 -0.04 0.02 -0.04 1.49 1.44 2q5xA1 ILE 736 HG13 0.01 0.11 0.03 -0.04 1.21 1.33 2q5xA1 ILE 736 HG23 -0.00 -0.05 -0.12 -0.04 0.93 0.72 2q5xA1 ILE 736 HD13 0.03 -0.04 -0.08 -0.04 0.88 0.75 2q5xA1 THR 737 H -0.01 0.44 -0.23 -0.55 8.28 7.94 2q5xA1 THR 737 HA -0.02 -0.04 0.39 -0.75 4.39 3.96 2q5xA1 THR 737 HB -0.01 0.18 0.05 -0.04 4.32 4.49 2q5xA1 THR 737 HG23 -0.02 -0.01 -0.35 -0.04 1.22 0.80 2q5xA1 ASN 738 H -0.02 0.44 0.31 -0.55 8.53 8.72 2q5xA1 ASN 738 HA -0.01 0.34 0.87 -0.75 4.76 5.20 2q5xA1 ASN 738 HB2 -0.01 -0.14 0.26 -0.04 2.88 2.95 2q5xA1 ASN 738 HB3 -0.01 0.15 0.18 -0.04 2.79 3.07 2q5xA1 ASN 738 HD21 -0.02 -0.04 0.03 -0.04 7.03 6.96 2q5xA1 ASN 738 HD22 -0.01 0.08 0.07 -0.04 7.74 7.84 2q5xA1 GLU 739 H -0.01 0.18 0.19 -0.55 8.60 8.42 2q5xA1 GLU 739 HA -0.01 0.15 0.39 -0.75 4.29 4.07 2q5xA1 GLU 739 HB2 -0.01 0.03 0.14 -0.04 2.09 2.22 2q5xA1 GLU 739 HB3 -0.00 0.03 0.16 -0.04 1.99 2.14 2q5xA1 GLU 739 HG2 -0.01 0.02 -0.21 -0.04 2.34 2.10 2q5xA1 GLU 739 HG3 -0.01 0.02 -0.01 -0.04 2.34 2.31 2q5xA1 LYS 740 H -0.01 -0.02 -0.41 -0.55 8.42 7.42 2q5xA1 LYS 740 HA -0.01 0.21 0.68 -0.75 4.32 4.45 2q5xA1 LYS 740 HB2 -0.01 -0.08 0.03 -0.04 1.87 1.77 2q5xA1 LYS 740 HB3 -0.01 0.05 0.11 -0.04 1.79 1.90 2q5xA1 LYS 740 HG2 -0.01 0.07 -0.02 -0.04 1.46 1.46 2q5xA1 LYS 740 HG3 -0.01 -0.08 -0.05 -0.04 1.46 1.29 2q5xA1 LYS 740 HD2 -0.01 -0.02 0.00 -0.04 1.69 1.63 2q5xA1 LYS 740 HD3 -0.01 0.03 0.01 -0.04 1.68 1.66 2q5xA1 LYS 740 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 2q5xA1 LYS 740 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.92 2q5xA1 GLY 741 H -0.01 0.60 -0.29 -0.55 8.43 8.18 2q5xA1 GLY 741 HA2 -0.02 0.10 0.24 -0.51 4.01 3.82 2q5xA1 GLY 741 HA3 -0.02 0.12 0.50 -0.51 4.01 4.10 2q5xA1 GLU 742 H -0.02 -0.06 -0.26 -0.55 8.60 7.72 2q5xA1 GLU 742 HA -0.03 0.16 0.71 -0.75 4.29 4.38 2q5xA1 GLU 742 HB2 -0.02 -0.05 0.02 -0.04 2.09 1.99 2q5xA1 GLU 742 HB3 -0.03 0.01 -0.05 -0.04 1.99 1.88 2q5xA1 GLU 742 HG2 -0.02 0.09 -0.13 -0.04 2.34 2.24 2q5xA1 GLU 742 HG3 -0.02 -0.05 -0.23 -0.04 2.34 2.00 2q5xA1 CYS 743 H -0.05 0.13 0.08 -0.55 8.50 8.11 2q5xA1 CYS 743 HA -0.04 0.25 0.82 -0.75 4.58 4.85 2q5xA1 CYS 743 HB2 -0.05 0.08 -0.06 -0.04 2.97 2.91 2q5xA1 CYS 743 HB3 -0.08 -0.12 0.09 -0.04 2.97 2.81 2q5xA1 ILE 744 H -0.04 0.32 -0.04 -0.55 8.25 7.94 2q5xA1 ILE 744 HA -0.08 0.28 1.03 -0.75 4.18 4.66 2q5xA1 ILE 744 HB -0.03 0.02 0.04 -0.04 1.89 1.88 2q5xA1 ILE 744 HG12 -0.05 0.01 -0.17 -0.04 1.49 1.23 2q5xA1 ILE 744 HG13 -0.04 -0.16 -0.36 -0.04 1.21 0.60 2q5xA1 ILE 744 HG23 -0.03 0.01 -0.26 -0.04 0.93 0.60 2q5xA1 ILE 744 HD13 -0.02 0.01 -0.09 -0.04 0.88 0.74 2q5xA1 VAL 745 H -0.07 0.51 0.29 -0.55 8.24 8.42 2q5xA1 VAL 745 HA 0.01 0.17 0.96 -0.75 4.13 4.51 2q5xA1 VAL 745 HB 0.07 0.13 0.02 -0.04 2.12 2.30 2q5xA1 VAL 745 HG13 -0.01 -0.01 -0.19 -0.04 0.97 0.72 2q5xA1 VAL 745 HG23 -0.01 0.02 -0.07 -0.04 0.95 0.84 2q5xA1 SER 746 H 0.04 0.17 0.12 -0.55 8.46 8.24 2q5xA1 SER 746 HA 0.03 0.04 0.52 -0.75 4.49 4.34 2q5xA1 SER 746 HB2 0.04 -0.04 0.01 -0.04 3.95 3.93 2q5xA1 SER 746 HB3 0.03 -0.01 0.04 -0.04 3.93 3.95 2q5xA1 ASP 747 H 0.06 0.77 0.11 -0.55 8.40 8.80 2q5xA1 ASP 747 HA 0.02 0.19 0.60 -0.75 4.63 4.69 2q5xA1 ASP 747 HB2 0.16 0.25 0.46 -0.04 2.71 3.54 2q5xA1 ASP 747 HB3 0.35 -0.04 0.04 -0.04 2.70 3.02 2q5xA1 PHE 748 H 0.11 0.68 0.35 -0.55 8.34 8.93 2q5xA1 PHE 748 HA 0.08 0.37 1.01 -0.75 4.62 5.33 2q5xA1 PHE 748 HB2 -0.02 0.01 -0.14 -0.04 3.15 2.96 2q5xA1 PHE 748 HB3 -0.02 -0.01 0.05 -0.04 3.06 3.03 2q5xA1 PHE 748 HD2 -0.19 0.08 -0.07 -0.04 7.28 7.06 2q5xA1 PHE 748 HE2 -0.11 -0.04 -0.11 -0.04 7.38 7.08 2q5xA1 PHE 748 HZ -0.07 -0.06 -0.09 -0.04 7.32 7.05 2q5xA1 THR 749 H -0.36 0.57 0.36 -0.55 8.28 8.30 2q5xA1 THR 749 HA -0.18 0.44 1.19 -0.75 4.39 5.08 2q5xA1 THR 749 HB -0.04 -0.08 0.04 -0.04 4.32 4.21 2q5xA1 THR 749 HG23 -0.09 -0.01 -0.29 -0.04 1.22 0.78 2q5xA1 ILE 750 H -0.30 0.55 0.35 -0.55 8.25 8.31 2q5xA1 ILE 750 HA -0.42 0.24 1.06 -0.75 4.18 4.32 2q5xA1 ILE 750 HB -0.20 -0.01 0.02 -0.04 1.89 1.66 2q5xA1 ILE 750 HG12 -0.03 -0.01 -0.18 -0.04 1.49 1.23 2q5xA1 ILE 750 HG13 -0.08 0.12 0.15 -0.04 1.21 1.36 2q5xA1 ILE 750 HG23 0.01 0.00 0.05 -0.04 0.93 0.95 2q5xA1 ILE 750 HD13 0.03 -0.02 -0.03 -0.04 0.88 0.82 2q5xA1 GLY 751 H -0.85 0.65 0.37 -0.55 8.43 8.05 2q5xA1 GLY 751 HA2 -0.31 0.16 0.88 -0.51 4.01 4.23 2q5xA1 GLY 751 HA3 -0.54 -0.01 0.41 -0.51 4.01 3.35 2q5xA1 ARG 752 H -0.19 0.74 0.29 -0.55 8.46 8.76 2q5xA1 ARG 752 HA -0.35 0.26 0.75 -0.75 4.34 4.25 2q5xA1 ARG 752 HB2 -1.34 0.00 -0.10 -0.04 1.90 0.42 2q5xA1 ARG 752 HB3 -0.34 -0.08 0.11 -0.04 1.80 1.45 2q5xA1 ARG 752 HG2 -0.21 0.05 -0.20 -0.04 1.67 1.26 2q5xA1 ARG 752 HG3 -0.65 -0.01 -0.17 -0.04 1.67 0.79 2q5xA1 ARG 752 HD2 -0.69 0.03 0.03 -0.04 3.22 2.56 2q5xA1 ARG 752 HD3 -0.94 -0.02 -0.04 -0.04 3.22 2.17 2q5xA1 LYS 753 H 0.17 0.64 0.22 -0.55 8.42 8.89 2q5xA1 LYS 753 HA 0.13 -0.07 0.38 -0.75 4.32 4.01 2q5xA1 LYS 753 HB2 0.08 0.02 0.19 -0.04 1.87 2.12 2q5xA1 LYS 753 HB3 0.03 -0.01 0.03 -0.04 1.79 1.79 2q5xA1 LYS 753 HG2 -0.15 -0.05 0.02 -0.04 1.46 1.23 2q5xA1 LYS 753 HG3 0.16 0.19 0.10 -0.04 1.46 1.88 2q5xA1 LYS 753 HD2 0.02 -0.01 0.04 -0.04 1.69 1.70 2q5xA1 LYS 753 HD3 -0.05 -0.02 0.01 -0.04 1.68 1.58 2q5xA1 LYS 753 HE2 -0.27 -0.03 -0.04 -0.04 2.99 2.62 2q5xA1 LYS 753 HE3 -0.05 0.05 -0.08 -0.04 2.99 2.87 2q5xA1 GLY 754 H 0.05 0.09 0.16 -0.55 8.43 8.17 2q5xA1 GLY 754 HA2 -0.03 -0.03 0.34 -0.51 4.01 3.78 2q5xA1 GLY 754 HA3 -0.03 0.15 0.58 -0.51 4.01 4.19 2q5xA1 TYR 755 H 0.19 0.51 -0.31 -0.55 8.29 8.12 2q5xA1 TYR 755 HA -0.02 0.22 0.88 -0.75 4.56 4.89 2q5xA1 TYR 755 HB2 -0.12 0.06 0.00 -0.04 3.06 2.96 2q5xA1 TYR 755 HB3 -0.05 0.01 -0.27 -0.04 2.98 2.63 2q5xA1 TYR 755 HD2 -0.01 0.03 -0.33 -0.04 7.15 6.79 2q5xA1 TYR 755 HE2 0.03 -0.05 -0.00 -0.04 6.85 6.78 2q5xA1 GLY 756 H 0.05 0.46 0.30 -0.55 8.43 8.69 2q5xA1 GLY 756 HA2 -0.03 -0.06 0.30 -0.51 4.01 3.70 2q5xA1 GLY 756 HA3 -0.03 0.23 0.79 -0.51 4.01 4.50 2q5xA1 SER 757 H -0.11 0.72 0.45 -0.55 8.46 8.96 2q5xA1 SER 757 HA -0.16 0.18 0.83 -0.75 4.49 4.58 2q5xA1 SER 757 HB2 -0.10 0.03 -0.07 -0.04 3.95 3.77 2q5xA1 SER 757 HB3 -0.03 -0.02 -0.18 -0.04 3.93 3.67 2q5xA1 ILE 758 H -0.15 0.61 0.35 -0.55 8.25 8.52 2q5xA1 ILE 758 HA -0.22 0.25 1.04 -0.75 4.18 4.48 2q5xA1 ILE 758 HB -0.02 -0.05 0.13 -0.04 1.89 1.91 2q5xA1 ILE 758 HG12 -0.11 0.04 -0.17 -0.04 1.49 1.20 2q5xA1 ILE 758 HG13 -0.11 -0.09 -0.29 -0.04 1.21 0.69 2q5xA1 ILE 758 HG23 -0.48 0.02 -0.19 -0.04 0.93 0.24 2q5xA1 ILE 758 HD13 -0.13 0.01 -0.14 -0.04 0.88 0.58 2q5xA1 TYR 759 H -0.18 0.73 0.32 -0.55 8.29 8.61 2q5xA1 TYR 759 HA -0.11 0.24 1.07 -0.75 4.56 5.01 2q5xA1 TYR 759 HB2 -0.12 -0.04 -0.03 -0.04 3.06 2.82 2q5xA1 TYR 759 HB3 -0.17 0.00 0.18 -0.04 2.98 2.95 2q5xA1 TYR 759 HD2 -0.06 -0.00 -0.13 -0.04 7.15 6.91 2q5xA1 TYR 759 HE2 0.01 -0.00 -0.13 -0.04 6.85 6.68 2q5xA1 PHE 760 H -0.07 0.97 0.39 -0.55 8.34 9.07 2q5xA1 PHE 760 HA -0.24 0.18 1.01 -0.75 4.62 4.82 2q5xA1 PHE 760 HB2 0.04 -0.09 0.16 -0.04 3.15 3.22 2q5xA1 PHE 760 HB3 -0.02 0.11 -0.03 -0.04 3.06 3.08 2q5xA1 PHE 760 HD2 0.02 0.17 -0.11 -0.04 7.28 7.32 2q5xA1 PHE 760 HE2 0.11 0.09 -0.10 -0.04 7.38 7.44 2q5xA1 PHE 760 HZ -0.00 -0.01 -0.09 -0.04 7.32 7.17 2q5xA1 GLU 761 H -0.28 0.19 0.10 -0.55 8.60 8.07 2q5xA1 GLU 761 HA -0.25 0.02 0.69 -0.75 4.29 3.99 2q5xA1 GLU 761 HB2 -0.06 -0.01 0.03 -0.04 2.09 2.00 2q5xA1 GLU 761 HB3 -0.05 0.04 0.08 -0.04 1.99 2.01 2q5xA1 GLU 761 HG2 0.03 0.02 -0.17 -0.04 2.34 2.17 2q5xA1 GLU 761 HG3 0.10 -0.04 0.04 -0.04 2.34 2.40 2q5xA1 GLY 762 H 0.02 0.05 0.18 -0.55 8.43 8.13 2q5xA1 GLY 762 HA2 0.02 -0.02 0.34 -0.51 4.01 3.84 2q5xA1 GLY 762 HA3 0.02 0.24 0.74 -0.51 4.01 4.49 2q5xA1 ASP 763 H 0.01 0.10 0.15 -0.55 8.40 8.10 2q5xA1 ASP 763 HA 0.00 0.26 0.61 -0.75 4.63 4.75 2q5xA1 ASP 763 HB2 -0.00 -0.01 0.14 -0.04 2.71 2.80 2q5xA1 ASP 763 HB3 -0.01 0.00 -0.09 -0.04 2.70 2.55 2q5xA1 VAL 764 H -0.04 0.53 0.32 -0.55 8.24 8.50 2q5xA1 VAL 764 HA -0.08 0.20 0.86 -0.75 4.13 4.36 2q5xA1 VAL 764 HB -0.15 -0.05 0.03 -0.04 2.12 1.91 2q5xA1 VAL 764 HG13 -0.33 0.00 -0.26 -0.04 0.97 0.34 2q5xA1 VAL 764 HG23 0.01 0.06 -0.31 -0.04 0.95 0.66 2q5xA1 ASN 765 H -0.10 0.25 0.07 -0.55 8.53 8.20 2q5xA1 ASN 765 HA -0.11 0.12 0.79 -0.75 4.76 4.80 2q5xA1 ASN 765 HB2 -0.06 0.02 0.06 -0.04 2.88 2.86 2q5xA1 ASN 765 HB3 -0.07 0.05 0.20 -0.04 2.79 2.92 2q5xA1 ASN 765 HD21 -0.04 -0.02 -0.05 -0.04 7.03 6.89 2q5xA1 ASN 765 HD22 -0.04 0.04 -0.03 -0.04 7.74 7.67 2q5xA1 LEU 766 H -0.18 0.64 0.33 -0.55 8.37 8.61 2q5xA1 LEU 766 HA -0.26 0.13 0.54 -0.75 4.35 4.01 2q5xA1 LEU 766 HB2 -0.21 0.05 0.06 -0.04 1.64 1.50 2q5xA1 LEU 766 HB3 -0.28 -0.07 0.11 -0.04 1.64 1.36 2q5xA1 LEU 766 HG -0.46 0.10 -0.04 -0.04 1.64 1.20 2q5xA1 LEU 766 HD13 -0.48 -0.01 -0.07 -0.04 0.93 0.34 2q5xA1 LEU 766 HD23 -1.21 -0.00 -0.17 -0.04 0.89 -0.53 2q5xA1 THR 767 H -0.10 0.01 -0.25 -0.55 8.28 7.39 2q5xA1 THR 767 HA -0.07 -0.00 0.37 -0.75 4.39 3.93 2q5xA1 THR 767 HB -0.05 0.05 0.04 -0.04 4.32 4.31 2q5xA1 THR 767 HG23 -0.04 0.06 -0.04 -0.04 1.22 1.16 2q5xA1 ASN 768 H -0.05 0.09 0.08 -0.55 8.53 8.10 2q5xA1 ASN 768 HA -0.04 0.14 0.19 -0.75 4.76 4.30 2q5xA1 ASN 768 HB2 -0.03 0.16 -0.18 -0.04 2.88 2.78 2q5xA1 ASN 768 HB3 -0.03 -0.03 0.19 -0.04 2.79 2.89 2q5xA1 ASN 768 HD21 -0.02 0.01 -0.05 -0.04 7.03 6.93 2q5xA1 ASN 768 HD22 -0.02 0.02 -0.14 -0.04 7.74 7.56 2q5xA1 LEU 769 H -0.08 0.44 -0.33 -0.55 8.37 7.86 2q5xA1 LEU 769 HA -0.04 0.09 0.59 -0.75 4.35 4.24 2q5xA1 LEU 769 HB2 -0.12 -0.01 0.11 -0.04 1.64 1.58 2q5xA1 LEU 769 HB3 -0.10 -0.08 -0.10 -0.04 1.64 1.32 2q5xA1 LEU 769 HG -0.11 0.10 -0.26 -0.04 1.64 1.33 2q5xA1 LEU 769 HD13 -0.20 -0.01 -0.05 -0.04 0.93 0.63 2q5xA1 LEU 769 HD23 -0.03 -0.00 -0.07 -0.04 0.89 0.75 2q5xA1 ASN 770 H -0.04 0.23 0.17 -0.55 8.53 8.35 2q5xA1 ASN 770 HA -0.06 0.06 0.86 -0.75 4.76 4.86 2q5xA1 ASN 770 HB2 -0.03 0.15 0.16 -0.04 2.88 3.12 2q5xA1 ASN 770 HB3 -0.04 -0.01 0.29 -0.04 2.79 2.99 2q5xA1 ASN 770 HD21 -0.04 -0.01 0.01 -0.04 7.03 6.96 2q5xA1 ASN 770 HD22 -0.03 0.09 0.04 -0.04 7.74 7.81 2q5xA1 LEU 771 H -0.09 0.48 0.17 -0.55 8.37 8.38 2q5xA1 LEU 771 HA -0.15 0.01 0.43 -0.75 4.35 3.89 2q5xA1 LEU 771 HB2 -0.09 0.12 0.15 -0.04 1.64 1.78 2q5xA1 LEU 771 HB3 -0.08 -0.02 0.06 -0.04 1.64 1.56 2q5xA1 LEU 771 HG -0.07 0.09 -0.04 -0.04 1.64 1.58 2q5xA1 LEU 771 HD13 0.06 -0.00 -0.09 -0.04 0.93 0.85 2q5xA1 LEU 771 HD23 -0.07 -0.01 -0.08 -0.04 0.89 0.70 2q5xA1 ASP 772 H -0.14 0.25 -0.10 -0.55 8.40 7.86 2q5xA1 ASP 772 HA -0.36 0.08 0.44 -0.75 4.63 4.04 2q5xA1 ASP 772 HB2 -0.12 -0.02 0.03 -0.04 2.71 2.57 2q5xA1 ASP 772 HB3 -0.14 0.09 -0.07 -0.04 2.70 2.54 2q5xA1 ASP 773 H -0.12 0.09 -0.23 -0.55 8.40 7.60 2q5xA1 ASP 773 HA 0.00 0.15 0.58 -0.75 4.63 4.61 2q5xA1 ASP 773 HB2 -0.03 0.05 0.09 -0.04 2.71 2.79 2q5xA1 ASP 773 HB3 0.03 0.01 0.05 -0.04 2.70 2.74 2q5xA1 ILE 774 H -0.18 0.27 -0.12 -0.55 8.25 7.66 2q5xA1 ILE 774 HA -0.18 0.01 0.67 -0.75 4.18 3.92 2q5xA1 ILE 774 HB -0.27 -0.00 0.12 -0.04 1.89 1.69 2q5xA1 ILE 774 HG12 -0.15 -0.00 0.02 -0.04 1.49 1.32 2q5xA1 ILE 774 HG13 -0.10 0.08 0.07 -0.04 1.21 1.21 2q5xA1 ILE 774 HG23 -0.92 -0.01 -0.15 -0.04 0.93 -0.19 2q5xA1 ILE 774 HD13 -0.06 -0.03 -0.06 -0.04 0.88 0.68 2q5xA1 VAL 775 H -0.35 0.57 0.07 -0.55 8.24 7.99 2q5xA1 VAL 775 HA -0.23 0.21 0.96 -0.75 4.13 4.32 2q5xA1 VAL 775 HB -0.18 0.04 0.13 -0.04 2.12 2.07 2q5xA1 VAL 775 HG13 0.00 -0.02 -0.24 -0.04 0.97 0.67 2q5xA1 VAL 775 HG23 -0.14 -0.02 -0.07 -0.04 0.95 0.67 2q5xA1 HIS 776 H -0.02 0.66 0.25 -0.55 8.41 8.75 2q5xA1 HIS 776 HA 0.06 0.13 0.90 -0.75 4.63 4.97 2q5xA1 HIS 776 HB2 -0.01 -0.02 0.15 -0.04 3.26 3.34 2q5xA1 HIS 776 HB3 0.01 -0.04 -0.05 -0.04 3.20 3.08 2q5xA1 HIS 776 HD2 -0.07 0.07 -0.34 -0.04 6.97 6.58 2q5xA1 HIS 776 HE1 -0.07 -0.07 -0.03 -0.04 7.75 7.54 2q5xA1 ILE 777 H 0.22 0.21 0.02 -0.55 8.25 8.16 2q5xA1 ILE 777 HA 0.06 0.24 0.99 -0.75 4.18 4.71 2q5xA1 ILE 777 HB -0.20 -0.05 0.03 -0.04 1.89 1.62 2q5xA1 ILE 777 HG12 -0.03 0.06 -0.19 -0.04 1.49 1.29 2q5xA1 ILE 777 HG13 0.04 -0.08 -0.32 -0.04 1.21 0.81 2q5xA1 ILE 777 HG23 -0.00 0.00 -0.23 -0.04 0.93 0.66 2q5xA1 ILE 777 HD13 -0.14 -0.01 -0.28 -0.04 0.88 0.41 2q5xA1 ARG 778 H 0.10 0.72 0.25 -0.55 8.46 8.98 2q5xA1 ARG 778 HA 0.04 0.13 0.77 -0.75 4.34 4.52 2q5xA1 ARG 778 HB2 0.11 0.06 -0.09 -0.04 1.90 1.94 2q5xA1 ARG 778 HB3 0.13 -0.09 0.11 -0.04 1.80 1.91 2q5xA1 ARG 778 HG2 0.02 0.08 -0.17 -0.04 1.67 1.55 2q5xA1 ARG 778 HG3 0.08 -0.03 -0.46 -0.04 1.67 1.21 2q5xA1 ARG 778 HD2 0.06 -0.02 -0.04 -0.04 3.22 3.18 2q5xA1 ARG 778 HD3 0.05 -0.01 -0.10 -0.04 3.22 3.12 2q5xA1 ARG 779 H 0.31 0.10 0.13 -0.55 8.46 8.44 2q5xA1 ARG 779 HA 0.15 0.13 0.54 -0.75 4.34 4.41 2q5xA1 ARG 779 HB2 0.12 -0.00 0.17 -0.04 1.90 2.14 2q5xA1 ARG 779 HB3 0.14 -0.04 0.19 -0.04 1.80 2.05 2q5xA1 ARG 779 HG2 0.08 -0.05 0.04 -0.04 1.67 1.70 2q5xA1 ARG 779 HG3 0.10 0.00 -0.17 -0.04 1.67 1.56 2q5xA1 ARG 779 HD2 0.03 0.16 0.11 -0.04 3.22 3.47 2q5xA1 ARG 779 HD3 -0.01 0.05 0.15 -0.04 3.22 3.37 2q5xA1 LYS 780 H 0.14 0.25 0.29 -0.55 8.42 8.54 2q5xA1 LYS 780 HA 0.26 -0.01 0.39 -0.75 4.32 4.21 2q5xA1 LYS 780 HB2 0.16 0.23 -0.13 -0.04 1.87 2.08 2q5xA1 LYS 780 HB3 0.24 -0.13 0.36 -0.04 1.79 2.21 2q5xA1 LYS 780 HG2 0.22 -0.06 0.07 -0.04 1.46 1.65 2q5xA1 LYS 780 HG3 0.14 0.05 -0.03 -0.04 1.46 1.58 2q5xA1 LYS 780 HD2 0.12 0.02 -0.03 -0.04 1.69 1.76 2q5xA1 LYS 780 HD3 0.14 -0.04 0.01 -0.04 1.68 1.74 2q5xA1 LYS 780 HE2 0.17 -0.08 -0.06 -0.04 2.99 2.98 2q5xA1 LYS 780 HE3 0.13 0.05 0.11 -0.04 2.99 3.24 2q5xA1 GLU 781 H 0.15 0.47 -0.26 -0.55 8.60 8.42 2q5xA1 GLU 781 HA 0.15 0.13 0.62 -0.75 4.29 4.43 2q5xA1 GLU 781 HB2 0.10 0.05 0.05 -0.04 2.09 2.25 2q5xA1 GLU 781 HB3 0.13 0.11 -0.15 -0.04 1.99 2.04 2q5xA1 GLU 781 HG2 0.12 0.15 -0.32 -0.04 2.34 2.25 2q5xA1 GLU 781 HG3 0.11 -0.13 -0.27 -0.04 2.34 2.01 2q5xA1 VAL 782 H 0.15 0.66 0.32 -0.55 8.24 8.82 2q5xA1 VAL 782 HA 0.09 0.30 0.97 -0.75 4.13 4.73 2q5xA1 VAL 782 HB 0.07 -0.01 -0.15 -0.04 2.12 1.99 2q5xA1 VAL 782 HG13 0.29 -0.01 -0.08 -0.04 0.97 1.13 2q5xA1 VAL 782 HG23 0.01 -0.00 -0.21 -0.04 0.95 0.71 2q5xA1 VAL 783 H 0.08 0.66 0.29 -0.55 8.24 8.72 2q5xA1 VAL 783 HA 0.09 0.16 0.83 -0.75 4.13 4.46 2q5xA1 VAL 783 HB 0.07 -0.03 0.04 -0.04 2.12 2.16 2q5xA1 VAL 783 HG13 0.03 -0.00 -0.33 -0.04 0.97 0.63 2q5xA1 VAL 783 HG23 0.03 -0.02 -0.20 -0.04 0.95 0.72 2q5xA1 VAL 784 H 0.02 0.34 0.02 -0.55 8.24 8.08 2q5xA1 VAL 784 HA -0.23 0.26 0.93 -0.75 4.13 4.33 2q5xA1 VAL 784 HB -0.65 0.04 0.09 -0.04 2.12 1.56 2q5xA1 VAL 784 HG13 -0.39 0.01 -0.20 -0.04 0.97 0.35 2q5xA1 VAL 784 HG23 -0.95 -0.03 -0.21 -0.04 0.95 -0.28 2q5xA1 TYR 785 H -0.16 0.69 0.19 -0.55 8.29 8.47 2q5xA1 TYR 785 HA 0.04 -0.05 0.44 -0.75 4.56 4.23 2q5xA1 TYR 785 HB2 0.06 0.36 0.40 -0.04 3.06 3.83 2q5xA1 TYR 785 HB3 0.04 0.01 -0.01 -0.04 2.98 2.98 2q5xA1 TYR 785 HD2 0.05 0.10 -0.10 -0.04 7.15 7.16 2q5xA1 TYR 785 HE2 0.03 -0.06 -0.10 -0.04 6.85 6.67 2q5xA1 LEU 786 H 0.11 0.20 0.07 -0.55 8.37 8.20 2q5xA1 LEU 786 HA 0.00 0.09 0.18 -0.75 4.35 3.87 2q5xA1 LEU 786 HB2 0.02 0.00 0.10 -0.04 1.64 1.72 2q5xA1 LEU 786 HB3 -0.04 -0.02 0.06 -0.04 1.64 1.60 2q5xA1 LEU 786 HG -0.04 0.13 0.02 -0.04 1.64 1.71 2q5xA1 LEU 786 HD13 -0.13 -0.01 0.01 -0.04 0.93 0.75 2q5xA1 LEU 786 HD23 -0.42 -0.01 -0.09 -0.04 0.89 0.33 2q5xA1 LYS 791 HA -0.67 -0.08 0.25 -0.75 4.32 3.06 2q5xA1 LYS 791 HB2 -0.05 -0.03 -0.14 -0.04 1.87 1.61 2q5xA1 LYS 791 HB3 -0.07 -0.07 0.10 -0.04 1.79 1.71 2q5xA1 LYS 791 HG2 -0.15 0.20 -0.32 -0.04 1.46 1.15 2q5xA1 LYS 791 HG3 -0.34 -0.04 -0.02 -0.04 1.46 1.02 2q5xA1 LYS 791 HD2 0.03 -0.13 0.01 -0.04 1.69 1.56 2q5xA1 LYS 791 HD3 0.09 0.05 0.07 -0.04 1.68 1.85 2q5xA1 LYS 791 HE2 0.24 0.11 0.05 -0.04 2.99 3.35 2q5xA1 LYS 791 HE3 0.11 -0.09 -0.13 -0.04 2.99 2.84 2q5xA1 PRO 792 HA -0.11 0.06 0.46 -0.51 4.44 4.35 2q5xA1 PRO 792 HB2 -0.07 0.05 -0.04 -0.04 2.28 2.17 2q5xA1 PRO 792 HB3 -0.11 -0.05 0.05 -0.04 2.02 1.87 2q5xA1 PRO 792 HG2 -0.23 0.16 -0.02 -0.04 2.03 1.90 2q5xA1 PRO 792 HG3 -0.15 -0.14 -0.07 -0.04 2.03 1.63 2q5xA1 PRO 792 HD2 -1.55 0.08 0.16 -0.04 3.68 2.32 2q5xA1 PRO 792 HD3 -0.52 0.07 0.12 -0.04 3.65 3.28 2q5xA1 PRO 793 HA -0.02 0.06 0.47 -0.51 4.44 4.44 2q5xA1 PRO 793 HB2 -0.01 0.03 -0.01 -0.04 2.28 2.24 2q5xA1 PRO 793 HB3 -0.01 -0.00 0.13 -0.04 2.02 2.09 2q5xA1 PRO 793 HG2 -0.02 -0.00 0.08 -0.04 2.03 2.04 2q5xA1 PRO 793 HG3 -0.03 0.06 0.09 -0.04 2.03 2.12 2q5xA1 PRO 793 HD2 -0.03 0.04 0.17 -0.04 3.68 3.81 2q5xA1 PRO 793 HD3 -0.05 0.12 0.22 -0.04 3.65 3.90 2q5xA1 VAL 794 H 0.00 0.03 0.19 -0.55 8.24 7.91 2q5xA1 VAL 794 HA 0.08 0.34 0.56 -0.75 4.13 4.35 2q5xA1 VAL 794 HB -0.00 -0.09 0.17 -0.04 2.12 2.16 2q5xA1 VAL 794 HG13 0.04 0.01 -0.04 -0.04 0.97 0.94 2q5xA1 VAL 794 HG23 -0.00 -0.01 0.08 -0.04 0.95 0.97 2q5xA1 GLY 795 H 0.09 0.70 0.40 -0.55 8.43 9.08 2q5xA1 GLY 795 HA2 0.06 -0.09 0.37 -0.51 4.01 3.84 2q5xA1 GLY 795 HA3 0.03 0.11 0.82 -0.51 4.01 4.46 2q5xA1 GLU 796 H 0.03 0.64 -0.15 -0.55 8.60 8.57 2q5xA1 GLU 796 HA 0.01 0.11 0.83 -0.75 4.29 4.48 2q5xA1 GLU 796 HB2 -0.02 0.15 -0.02 -0.04 2.09 2.16 2q5xA1 GLU 796 HB3 -0.01 -0.10 0.03 -0.04 1.99 1.87 2q5xA1 GLU 796 HG2 -0.01 -0.02 -0.10 -0.04 2.34 2.17 2q5xA1 GLU 796 HG3 -0.00 0.05 -0.27 -0.04 2.34 2.08 2q5xA1 GLY 797 H -0.00 0.09 0.12 -0.55 8.43 8.09 2q5xA1 GLY 797 HA2 -0.00 0.06 0.32 -0.51 4.01 3.88 2q5xA1 GLY 797 HA3 0.10 -0.00 0.40 -0.51 4.01 3.99 2q5xA1 LEU 798 H 0.34 0.12 0.13 -0.55 8.37 8.41 2q5xA1 LEU 798 HA -0.07 0.21 0.68 -0.75 4.35 4.42 2q5xA1 LEU 798 HB2 -0.05 0.00 -0.02 -0.04 1.64 1.53 2q5xA1 LEU 798 HB3 0.02 0.01 0.06 -0.04 1.64 1.69 2q5xA1 LEU 798 HG -0.15 -0.05 -0.14 -0.04 1.64 1.26 2q5xA1 LEU 798 HD13 -0.14 -0.01 -0.09 -0.04 0.93 0.64 2q5xA1 LEU 798 HD23 -0.73 0.04 -0.21 -0.04 0.89 -0.05 2q5xA1 ASN 799 H 0.28 0.37 -0.14 -0.55 8.53 8.49 2q5xA1 ASN 799 HA 0.59 0.11 0.69 -0.75 4.76 5.39 2q5xA1 ASN 799 HB2 0.15 -0.03 0.06 -0.04 2.88 3.01 2q5xA1 ASN 799 HB3 0.08 0.18 0.12 -0.04 2.79 3.12 2q5xA1 ASN 799 HD21 0.11 -0.14 -0.01 -0.04 7.03 6.95 2q5xA1 ASN 799 HD22 0.01 0.61 -0.08 -0.04 7.74 8.25 2q5xA1 ARG 800 H 0.46 0.50 -0.37 -0.55 8.46 8.50 2q5xA1 ARG 800 HA 0.15 0.11 0.65 -0.75 4.34 4.49 2q5xA1 ARG 800 HB2 0.14 -0.08 0.07 -0.04 1.90 1.98 2q5xA1 ARG 800 HB3 0.13 -0.07 -0.23 -0.04 1.80 1.58 2q5xA1 ARG 800 HG2 0.18 0.09 -0.57 -0.04 1.67 1.34 2q5xA1 ARG 800 HG3 0.43 0.04 -0.36 -0.04 1.67 1.74 2q5xA1 ARG 800 HD2 0.10 -0.00 -0.12 -0.04 3.22 3.16 2q5xA1 ARG 800 HD3 0.12 -0.03 -0.13 -0.04 3.22 3.14 2q5xA1 LYS 801 H 0.08 0.05 0.12 -0.55 8.42 8.12 2q5xA1 LYS 801 HA -0.02 0.25 0.52 -0.75 4.32 4.31 2q5xA1 LYS 801 HB2 0.00 0.00 0.20 -0.04 1.87 2.04 2q5xA1 LYS 801 HB3 0.03 -0.05 0.21 -0.04 1.79 1.94 2q5xA1 LYS 801 HG2 -0.01 -0.04 -0.26 -0.04 1.46 1.12 2q5xA1 LYS 801 HG3 -0.03 0.01 -0.08 -0.04 1.46 1.32 2q5xA1 LYS 801 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 2q5xA1 LYS 801 HD3 0.01 0.00 0.03 -0.04 1.68 1.69 2q5xA1 LYS 801 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 2q5xA1 LYS 801 HE3 -0.00 -0.03 -0.04 -0.04 2.99 2.87 2q5xA1 ALA 802 H -0.15 0.50 0.42 -0.55 8.40 8.62 2q5xA1 ALA 802 HA -0.26 0.08 0.67 -0.75 4.34 4.08 2q5xA1 ALA 802 HB3 -0.50 0.02 -0.15 -0.04 1.41 0.74 2q5xA1 GLU 803 H -0.26 0.66 0.36 -0.55 8.60 8.82 2q5xA1 GLU 803 HA -0.23 0.19 1.09 -0.75 4.29 4.59 2q5xA1 GLU 803 HB2 -0.05 -0.01 0.02 -0.04 2.09 2.02 2q5xA1 GLU 803 HB3 0.03 -0.05 0.19 -0.04 1.99 2.12 2q5xA1 GLU 803 HG2 -0.20 0.04 -0.41 -0.04 2.34 1.72 2q5xA1 GLU 803 HG3 -0.17 0.01 -0.15 -0.04 2.34 1.99 2q5xA1 VAL 804 H -0.55 0.75 0.39 -0.55 8.24 8.28 2q5xA1 VAL 804 HA -0.36 0.20 1.03 -0.75 4.13 4.24 2q5xA1 VAL 804 HB -1.63 0.01 0.11 -0.04 2.12 0.57 2q5xA1 VAL 804 HG13 -0.47 -0.01 -0.22 -0.04 0.97 0.23 2q5xA1 VAL 804 HG23 -0.14 0.00 -0.11 -0.04 0.95 0.67 2q5xA1 THR 805 H -0.29 0.77 0.41 -0.55 8.28 8.62 2q5xA1 THR 805 HA -0.32 0.31 0.98 -0.75 4.39 4.60 2q5xA1 THR 805 HB -0.14 -0.07 0.09 -0.04 4.32 4.16 2q5xA1 THR 805 HG23 -0.09 -0.02 -0.32 -0.04 1.22 0.75 2q5xA1 LEU 806 H -0.10 0.63 0.29 -0.55 8.37 8.65 2q5xA1 LEU 806 HA -0.02 0.23 1.08 -0.75 4.35 4.89 2q5xA1 LEU 806 HB2 0.20 -0.05 0.22 -0.04 1.64 1.96 2q5xA1 LEU 806 HB3 0.16 0.03 0.13 -0.04 1.64 1.92 2q5xA1 LEU 806 HG -0.16 -0.05 -0.27 -0.04 1.64 1.12 2q5xA1 LEU 806 HD13 0.01 -0.03 -0.25 -0.04 0.93 0.62 2q5xA1 LEU 806 HD23 0.04 0.02 -0.05 -0.04 0.89 0.86 2q5xA1 ASP 807 H -0.02 0.56 0.01 -0.55 8.40 8.41 2q5xA1 ASP 807 HA -0.11 0.12 0.71 -0.75 4.63 4.59 2q5xA1 ASP 807 HB2 -0.07 0.04 -0.46 -0.04 2.71 2.19 2q5xA1 ASP 807 HB3 -0.12 0.03 -0.05 -0.04 2.70 2.52 2q5xA1 GLY 808 H -0.48 0.54 0.23 -0.55 8.43 8.18 2q5xA1 GLY 808 HA2 -1.57 -0.02 0.28 -0.51 4.01 2.19 2q5xA1 GLY 808 HA3 -0.33 0.05 0.46 -0.51 4.01 3.69 2q5xA1 VAL 809 H -0.44 0.72 0.01 -0.55 8.24 7.99 2q5xA1 VAL 809 HA 0.02 0.10 0.72 -0.75 4.13 4.21 2q5xA1 VAL 809 HB 0.21 -0.03 0.12 -0.04 2.12 2.37 2q5xA1 VAL 809 HG13 0.15 -0.03 -0.09 -0.04 0.97 0.96 2q5xA1 VAL 809 HG23 0.24 0.00 -0.15 -0.04 0.95 1.00 2q5xA1 TRP 810 H 0.18 0.37 0.14 -0.55 7.97 8.11 2q5xA1 TRP 810 HA -0.11 0.13 0.80 -0.75 4.62 4.69 2q5xA1 TRP 810 HB2 -0.01 -0.03 -0.05 -0.04 3.23 3.11 2q5xA1 TRP 810 HB3 -0.08 0.11 0.02 -0.04 3.23 3.23 2q5xA1 TRP 810 HD1 0.10 -0.02 0.10 -0.04 7.22 7.36 2q5xA1 TRP 810 HE1 0.04 0.31 0.06 -0.04 10.20 10.57 2q5xA1 TRP 810 HE3 0.01 0.06 -0.12 -0.04 7.59 7.50 2q5xA1 TRP 810 HZ2 -0.00 0.11 -0.29 -0.04 7.44 7.22 2q5xA1 TRP 810 HZ3 -0.01 0.02 -0.01 -0.04 7.13 7.09 2q5xA1 TRP 810 HH2 -0.01 -0.00 -0.03 -0.04 7.19 7.11 2q5xA1 PRO 811 HA -0.02 0.14 0.54 -0.51 4.44 4.58 2q5xA1 PRO 811 HB2 -0.13 0.06 0.03 -0.04 2.28 2.19 2q5xA1 PRO 811 HB3 -0.33 0.04 0.06 -0.04 2.02 1.75 2q5xA1 PRO 811 HG2 -0.25 -0.04 -0.04 -0.04 2.03 1.66 2q5xA1 PRO 811 HG3 -0.61 0.01 0.02 -0.04 2.03 1.40 2q5xA1 PRO 811 HD2 -0.22 0.24 0.26 -0.04 3.68 3.91 2q5xA1 PRO 811 HD3 -1.97 0.12 0.12 -0.04 3.65 1.88 2q5xA1 THR 812 H -0.01 0.18 0.12 -0.55 8.28 8.02 2q5xA1 THR 812 HA -0.01 0.20 0.79 -0.75 4.39 4.62 2q5xA1 THR 812 HB 0.01 -0.02 -0.02 -0.04 4.32 4.25 2q5xA1 THR 812 HG23 0.00 0.03 -0.41 -0.04 1.22 0.80 2q5xA1 ASP 813 H -0.03 0.78 0.14 -0.55 8.40 8.74 2q5xA1 ASP 813 HA -0.03 0.05 0.50 -0.75 4.63 4.39 2q5xA1 ASP 813 HB2 -0.04 0.12 0.07 -0.04 2.71 2.82 2q5xA1 ASP 813 HB3 -0.03 -0.15 0.20 -0.04 2.70 2.69 2q5xA1 LYS 814 H -0.01 0.18 0.22 -0.55 8.42 8.25 2q5xA1 LYS 814 HA -0.00 0.13 0.29 -0.75 4.32 3.98 2q5xA1 LYS 814 HB2 -0.01 -0.07 0.11 -0.04 1.87 1.86 2q5xA1 LYS 814 HB3 -0.00 0.05 0.05 -0.04 1.79 1.85 2q5xA1 LYS 814 HG2 -0.00 0.06 0.08 -0.04 1.46 1.56 2q5xA1 LYS 814 HG3 -0.01 -0.02 0.15 -0.04 1.46 1.55 2q5xA1 LYS 814 HD2 -0.00 -0.03 0.04 -0.04 1.69 1.66 2q5xA1 LYS 814 HD3 -0.00 0.02 0.03 -0.04 1.68 1.69 2q5xA1 LYS 814 HE2 0.00 0.03 0.03 -0.04 2.99 3.01 2q5xA1 LYS 814 HE3 -0.00 -0.01 0.04 -0.04 2.99 2.98 2q5xA1 THR 815 H -0.01 -0.06 -0.27 -0.55 8.28 7.39 2q5xA1 THR 815 HA -0.01 0.23 0.67 -0.75 4.39 4.53 2q5xA1 THR 815 HB -0.01 -0.11 0.09 -0.04 4.32 4.25 2q5xA1 THR 815 HG23 -0.01 0.02 -0.11 -0.04 1.22 1.08 2q5xA1 SER 816 H -0.02 -0.04 0.01 -0.55 8.46 7.87 2q5xA1 SER 816 HA -0.01 0.16 0.51 -0.75 4.49 4.39 2q5xA1 SER 816 HB2 -0.02 0.06 0.08 -0.04 3.95 4.03 2q5xA1 SER 816 HB3 -0.02 -0.02 0.09 -0.04 3.93 3.94 2q5xA1 ARG 817 H -0.01 0.45 -0.25 -0.55 8.46 8.10 2q5xA1 ARG 817 HA -0.00 0.09 0.17 -0.75 4.34 3.84 2q5xA1 ARG 817 HB2 -0.00 0.23 0.02 -0.04 1.90 2.11 2q5xA1 ARG 817 HB3 0.00 -0.07 0.17 -0.04 1.80 1.86 2q5xA1 ARG 817 HG2 -0.00 0.12 -0.38 -0.04 1.67 1.36 2q5xA1 ARG 817 HG3 0.00 -0.05 -0.08 -0.04 1.67 1.50 2q5xA1 ARG 817 HD2 0.00 0.08 -0.11 -0.04 3.22 3.15 2q5xA1 ARG 817 HD3 0.00 0.02 -0.03 -0.04 3.22 3.18 2q5xA1 CYS 818 H -0.02 -0.07 -0.23 -0.55 8.50 7.63 2q5xA1 CYS 818 HA -0.02 0.23 0.86 -0.75 4.58 4.89 2q5xA1 CYS 818 HB2 -0.04 -0.11 -0.01 -0.04 2.97 2.77 2q5xA1 CYS 818 HB3 -0.05 0.03 0.06 -0.04 2.97 2.98 2q5xA1 LEU 819 H -0.04 0.12 0.12 -0.55 8.37 8.03 2q5xA1 LEU 819 HA -0.02 0.22 0.45 -0.75 4.35 4.25 2q5xA1 LEU 819 HB2 0.03 0.10 -0.02 -0.04 1.64 1.71 2q5xA1 LEU 819 HB3 0.01 0.02 0.08 -0.04 1.64 1.71 2q5xA1 LEU 819 HG -0.32 -0.09 -0.42 -0.04 1.64 0.77 2q5xA1 LEU 819 HD13 -0.23 0.02 -0.08 -0.04 0.93 0.60 2q5xA1 LEU 819 HD23 -0.12 -0.02 0.04 -0.04 0.89 0.75 2q5xA1 ILE 820 H -0.07 0.61 0.15 -0.55 8.25 8.39 2q5xA1 ILE 820 HA -0.14 0.07 0.86 -0.75 4.18 4.21 2q5xA1 ILE 820 HB -0.11 0.08 0.09 -0.04 1.89 1.91 2q5xA1 ILE 820 HG12 -0.07 -0.02 -0.10 -0.04 1.49 1.26 2q5xA1 ILE 820 HG13 -0.07 0.06 -0.25 -0.04 1.21 0.91 2q5xA1 ILE 820 HG23 -0.07 -0.02 -0.15 -0.04 0.93 0.65 2q5xA1 ILE 820 HD13 -0.06 -0.02 -0.21 -0.04 0.88 0.55 2q5xA1 LYS 821 H -0.28 0.14 0.07 -0.55 8.42 7.79 2q5xA1 LYS 821 HA -0.77 0.28 0.83 -0.75 4.32 3.91 2q5xA1 LYS 821 HB2 -0.42 -0.03 -0.00 -0.04 1.87 1.38 2q5xA1 LYS 821 HB3 -0.57 0.06 0.06 -0.04 1.79 1.29 2q5xA1 LYS 821 HG2 -2.17 0.07 -0.22 -0.04 1.46 -0.90 2q5xA1 LYS 821 HG3 -0.74 -0.02 -0.21 -0.04 1.46 0.45 2q5xA1 LYS 821 HD2 -1.23 0.07 -0.03 -0.04 1.69 0.46 2q5xA1 LYS 821 HD3 -1.20 0.02 -0.07 -0.04 1.68 0.39 2q5xA1 LYS 821 HE2 -0.36 -0.01 -0.04 -0.04 2.99 2.54 2q5xA1 LYS 821 HE3 -0.36 -0.04 -0.03 -0.04 2.99 2.52 2q5xA1 SER 822 H -0.14 0.01 0.00 -0.55 8.46 7.79 2q5xA1 SER 822 HA -0.06 0.19 0.47 -0.75 4.49 4.33 2q5xA1 SER 822 HB2 -0.06 0.11 0.13 -0.04 3.95 4.09 2q5xA1 SER 822 HB3 -0.05 -0.01 0.15 -0.04 3.93 3.98 2q5xA1 PRO 823 HA 0.10 0.08 0.40 -0.51 4.44 4.52 2q5xA1 PRO 823 HB2 0.03 -0.00 0.10 -0.04 2.28 2.37 2q5xA1 PRO 823 HB3 0.06 0.03 0.09 -0.04 2.02 2.16 2q5xA1 PRO 823 HG2 0.02 0.05 0.09 -0.04 2.03 2.15 2q5xA1 PRO 823 HG3 0.06 0.08 0.02 -0.04 2.03 2.15 2q5xA1 PRO 823 HD2 -0.01 0.03 0.24 -0.04 3.68 3.91 2q5xA1 PRO 823 HD3 -0.02 0.40 0.32 -0.04 3.65 4.31 2q5xA1 ASP 824 H 0.01 0.15 -0.14 -0.55 8.40 7.87 2q5xA1 ASP 824 HA 0.03 0.11 0.40 -0.75 4.63 4.42 2q5xA1 ASP 824 HB2 0.00 -0.05 0.07 -0.04 2.71 2.69 2q5xA1 ASP 824 HB3 0.01 0.06 -0.02 -0.04 2.70 2.71 2q5xA1 ARG 825 H 0.00 0.08 -0.24 -0.55 8.46 7.75 2q5xA1 ARG 825 HA 0.00 0.08 0.43 -0.75 4.34 4.11 2q5xA1 ARG 825 HB2 -0.02 0.07 0.06 -0.04 1.90 1.97 2q5xA1 ARG 825 HB3 -0.02 0.03 -0.04 -0.04 1.80 1.74 2q5xA1 ARG 825 HG2 -0.01 0.04 0.01 -0.04 1.67 1.67 2q5xA1 ARG 825 HG3 -0.02 -0.07 0.04 -0.04 1.67 1.58 2q5xA1 ARG 825 HD2 -0.03 0.03 0.02 -0.04 3.22 3.19 2q5xA1 ARG 825 HD3 -0.05 -0.06 0.03 -0.04 3.22 3.10 2q5xA1 LEU 826 H 0.05 0.63 -0.16 -0.55 8.37 8.35 2q5xA1 LEU 826 HA 0.06 0.03 0.35 -0.75 4.35 4.03 2q5xA1 LEU 826 HB2 0.18 0.08 0.08 -0.04 1.64 1.95 2q5xA1 LEU 826 HB3 0.31 -0.09 0.01 -0.04 1.64 1.82 2q5xA1 LEU 826 HG 0.07 0.10 -0.23 -0.04 1.64 1.55 2q5xA1 LEU 826 HD13 0.41 -0.00 -0.14 -0.04 0.93 1.16 2q5xA1 LEU 826 HD23 -0.01 0.05 -0.00 -0.04 0.89 0.89 2q5xA1 ALA 827 H 0.07 0.45 -0.37 -0.55 8.40 8.02 2q5xA1 ALA 827 HA 0.08 -0.03 0.52 -0.75 4.34 4.16 2q5xA1 ALA 827 HB3 0.05 0.04 0.13 -0.04 1.41 1.60 2q5xA1 ASP 828 H 0.03 0.53 0.04 -0.55 8.40 8.45 2q5xA1 ASP 828 HA 0.02 0.03 0.39 -0.75 4.63 4.31 2q5xA1 ASP 828 HB2 0.01 0.03 0.21 -0.04 2.71 2.92 2q5xA1 ASP 828 HB3 0.01 -0.02 0.03 -0.04 2.70 2.68 2q5xA1 ILE 829 H 0.03 0.47 -0.27 -0.55 8.25 7.94 2q5xA1 ILE 829 HA 0.01 0.16 0.68 -0.75 4.18 4.28 2q5xA1 ILE 829 HB 0.02 -0.01 0.10 -0.04 1.89 1.96 2q5xA1 ILE 829 HG12 0.03 0.22 0.07 -0.04 1.49 1.77 2q5xA1 ILE 829 HG13 0.08 -0.08 -0.22 -0.04 1.21 0.95 2q5xA1 ILE 829 HG23 -0.00 0.01 -0.03 -0.04 0.93 0.86 2q5xA1 ILE 829 HD13 -0.05 -0.02 -0.06 -0.04 0.88 0.70 2q5xA1 ASN 830 H 0.03 0.48 -0.56 -0.55 8.53 7.94 2q5xA1 ASN 830 HA 0.02 0.01 0.40 -0.75 4.76 4.43 2q5xA1 ASN 830 HB2 -0.01 0.10 -0.02 -0.04 2.88 2.92 2q5xA1 ASN 830 HB3 -0.02 0.14 -0.00 -0.04 2.79 2.87 2q5xA1 ASN 830 HD21 -0.08 -0.01 0.05 -0.04 7.03 6.95 2q5xA1 ASN 830 HD22 -0.06 0.09 0.04 -0.04 7.74 7.77 2q5xA1 TYR 831 H 0.12 0.59 0.00 -0.55 8.29 8.46 2q5xA1 TYR 831 HA -0.15 0.13 0.39 -0.75 4.56 4.17 2q5xA1 TYR 831 HB2 -0.06 0.04 0.10 -0.04 3.06 3.10 2q5xA1 TYR 831 HB3 -0.15 -0.04 0.08 -0.04 2.98 2.82 2q5xA1 TYR 831 HD2 -0.39 0.01 -0.04 -0.04 7.15 6.69 2q5xA1 TYR 831 HE2 -0.18 0.15 -0.16 -0.04 6.85 6.62 2q5xA1 GLU 832 H -0.05 0.16 -0.12 -0.55 8.60 8.04 2q5xA1 GLU 832 HA -0.53 0.07 0.33 -0.75 4.29 3.41 2q5xA1 GLU 832 HB2 0.09 0.02 -0.00 -0.04 2.09 2.16 2q5xA1 GLU 832 HB3 0.19 0.02 0.06 -0.04 1.99 2.22 2q5xA1 GLU 832 HG2 0.06 -0.04 0.02 -0.04 2.34 2.34 2q5xA1 GLU 832 HG3 -0.05 0.05 -0.14 -0.04 2.34 2.16 2q5xA1 GLY 833 H -0.17 0.20 -0.51 -0.55 8.43 7.40 2q5xA1 GLY 833 HA2 -0.27 0.03 0.41 -0.51 4.01 3.66 2q5xA1 GLY 833 HA3 -0.16 0.13 0.28 -0.51 4.01 3.74 2q5xA1 ARG 834 H -0.29 0.40 -0.13 -0.55 8.46 7.88 2q5xA1 ARG 834 HA -0.21 0.04 0.46 -0.75 4.34 3.87 2q5xA1 ARG 834 HB2 -0.17 0.04 0.13 -0.04 1.90 1.86 2q5xA1 ARG 834 HB3 -0.44 0.20 0.22 -0.04 1.80 1.73 2q5xA1 ARG 834 HG2 -0.37 -0.02 -0.25 -0.04 1.67 0.99 2q5xA1 ARG 834 HG3 -0.18 -0.02 0.02 -0.04 1.67 1.44 2q5xA1 ARG 834 HD2 -0.05 0.01 0.01 -0.04 3.22 3.14 2q5xA1 ARG 834 HD3 -0.06 -0.01 -0.00 -0.04 3.22 3.11 2q5xA1 LEU 835 H -0.68 0.40 -0.15 -0.55 8.37 7.38 2q5xA1 LEU 835 HA -0.87 0.05 0.41 -0.75 4.35 3.17 2q5xA1 LEU 835 HB2 -0.74 0.06 0.10 -0.04 1.64 1.02 2q5xA1 LEU 835 HB3 -1.86 -0.03 -0.03 -0.04 1.64 -0.31 2q5xA1 LEU 835 HG -1.38 0.17 -0.03 -0.04 1.64 0.35 2q5xA1 LEU 835 HD13 -1.06 -0.01 -0.11 -0.04 0.93 -0.30 2q5xA1 LEU 835 HD23 -1.45 -0.00 -0.09 -0.04 0.89 -0.70 2q5xA1 GLU 836 H -0.61 0.64 -0.12 -0.55 8.60 7.97 2q5xA1 GLU 836 HA -0.26 -0.02 0.41 -0.75 4.29 3.66 2q5xA1 GLU 836 HB2 -1.65 -0.02 0.07 -0.04 2.09 0.45 2q5xA1 GLU 836 HB3 -0.52 0.10 0.13 -0.04 1.99 1.66 2q5xA1 GLU 836 HG2 -0.20 0.03 -0.15 -0.04 2.34 1.98 2q5xA1 GLU 836 HG3 -0.15 -0.07 0.07 -0.04 2.34 2.14 2q5xA1 ALA 837 H -0.25 0.48 -0.28 -0.55 8.40 7.80 2q5xA1 ALA 837 HA -0.08 0.01 0.44 -0.75 4.34 3.95 2q5xA1 ALA 837 HB3 -0.11 0.05 0.13 -0.04 1.41 1.43 2q5xA1 VAL 838 H -0.13 0.43 -0.17 -0.55 8.24 7.82 2q5xA1 VAL 838 HA 0.01 0.03 0.45 -0.75 4.13 3.86 2q5xA1 VAL 838 HB 0.04 0.09 0.14 -0.04 2.12 2.35 2q5xA1 VAL 838 HG13 0.20 -0.01 -0.06 -0.04 0.97 1.06 2q5xA1 VAL 838 HG23 -0.11 0.06 0.05 -0.04 0.95 0.91 2q5xA1 SER 839 H 0.17 0.51 -0.15 -0.55 8.46 8.45 2q5xA1 SER 839 HA -0.03 -0.00 0.34 -0.75 4.49 4.05 2q5xA1 SER 839 HB2 0.26 0.10 0.14 -0.04 3.95 4.41 2q5xA1 SER 839 HB3 0.11 -0.06 -0.19 -0.04 3.93 3.75 2q5xA1 ARG 840 H 0.03 0.49 -0.19 -0.55 8.46 8.24 2q5xA1 ARG 840 HA 0.04 0.11 0.48 -0.75 4.34 4.22 2q5xA1 ARG 840 HB2 -0.00 0.13 0.22 -0.04 1.90 2.20 2q5xA1 ARG 840 HB3 0.01 -0.05 0.02 -0.04 1.80 1.73 2q5xA1 ARG 840 HG2 0.03 -0.02 0.08 -0.04 1.67 1.72 2q5xA1 ARG 840 HG3 0.01 0.10 0.08 -0.04 1.67 1.82 2q5xA1 ARG 840 HD2 -0.02 0.00 0.03 -0.04 3.22 3.18 2q5xA1 ARG 840 HD3 0.00 -0.03 0.02 -0.04 3.22 3.17 2q5xA1 LYS 841 H 0.02 0.49 -0.09 -0.55 8.42 8.28 2q5xA1 LYS 841 HA 0.01 -0.01 0.47 -0.75 4.32 4.04 2q5xA1 LYS 841 HB2 0.02 0.13 0.24 -0.04 1.87 2.21 2q5xA1 LYS 841 HB3 0.01 -0.05 0.05 -0.04 1.79 1.76 2q5xA1 LYS 841 HG2 -0.01 0.09 0.10 -0.04 1.46 1.60 2q5xA1 LYS 841 HG3 -0.01 -0.06 0.04 -0.04 1.46 1.39 2q5xA1 LYS 841 HD2 0.00 -0.02 0.06 -0.04 1.69 1.70 2q5xA1 LYS 841 HD3 0.00 0.01 0.07 -0.04 1.68 1.72 2q5xA1 LYS 841 HE2 -0.00 -0.03 0.02 -0.04 2.99 2.93 2q5xA1 LYS 841 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.95 2q5xA1 GLN 842 H 0.04 0.43 -0.25 -0.55 8.47 8.15 2q5xA1 GLN 842 HA 0.02 0.10 0.65 -0.75 4.36 4.37 2q5xA1 GLN 842 HB2 0.11 -0.04 0.11 -0.04 2.15 2.29 2q5xA1 GLN 842 HB3 0.06 0.03 0.21 -0.04 2.02 2.28 2q5xA1 GLN 842 HG2 0.01 -0.03 0.01 -0.04 2.40 2.35 2q5xA1 GLN 842 HG3 0.05 0.32 0.10 -0.04 2.39 2.82 2q5xA1 GLN 842 HE21 0.09 0.13 0.10 -0.04 6.97 7.24 2q5xA1 GLN 842 HE22 0.04 -0.03 0.02 -0.04 7.69 7.68 2q5xA1 GLY 843 H 0.05 0.42 -0.49 -0.55 8.43 7.87 2q5xA1 GLY 843 HA2 0.06 0.02 0.33 -0.51 4.01 3.91 2q5xA1 GLY 843 HA3 0.11 -0.01 0.48 -0.51 4.01 4.08 2q5xA1 ALA 844 H 0.05 0.52 -0.07 -0.55 8.40 8.34 2q5xA1 ALA 844 HA -0.02 0.16 0.87 -0.75 4.34 4.59 2q5xA1 ALA 844 HB3 -0.19 -0.02 -0.06 -0.04 1.41 1.09 2q5xA1 GLN 845 H 0.02 0.72 0.27 -0.55 8.47 8.93 2q5xA1 GLN 845 HA 0.09 0.17 0.91 -0.75 4.36 4.77 2q5xA1 GLN 845 HB2 0.04 0.03 0.02 -0.04 2.15 2.20 2q5xA1 GLN 845 HB3 0.02 -0.07 0.21 -0.04 2.02 2.14 2q5xA1 GLN 845 HG2 0.03 -0.05 -0.01 -0.04 2.40 2.33 2q5xA1 GLN 845 HG3 0.05 0.04 -0.23 -0.04 2.39 2.20 2q5xA1 GLN 845 HE21 0.12 -0.10 0.03 -0.04 6.97 6.98 2q5xA1 GLN 845 HE22 0.14 0.64 -0.04 -0.04 7.69 8.39 2q5xA1 PHE 846 H 0.27 0.20 0.05 -0.55 8.34 8.31 2q5xA1 PHE 846 HA 0.22 0.04 0.50 -0.75 4.62 4.63 2q5xA1 PHE 846 HB2 0.15 0.03 0.13 -0.04 3.15 3.42 2q5xA1 PHE 846 HB3 0.09 0.01 0.11 -0.04 3.06 3.22 2q5xA1 PHE 846 HD2 0.30 0.04 -0.24 -0.04 7.28 7.33 2q5xA1 PHE 846 HE2 0.09 -0.01 -0.19 -0.04 7.38 7.23 2q5xA1 PHE 846 HZ 0.13 -0.11 -0.23 -0.04 7.32 7.07 2q5xA1 LYS 847 H -0.47 0.61 0.47 -0.55 8.42 8.47 2q5xA1 LYS 847 HA -0.09 0.19 0.95 -0.75 4.32 4.62 2q5xA1 LYS 847 HB2 -0.20 -0.01 -0.01 -0.04 1.87 1.62 2q5xA1 LYS 847 HB3 -0.12 -0.05 -0.03 -0.04 1.79 1.55 2q5xA1 LYS 847 HG2 -0.06 0.12 -0.14 -0.04 1.46 1.34 2q5xA1 LYS 847 HG3 -0.09 -0.06 -0.11 -0.04 1.46 1.16 2q5xA1 LYS 847 HD2 -0.04 -0.05 -0.01 -0.04 1.69 1.54 2q5xA1 LYS 847 HD3 -0.02 0.11 0.01 -0.04 1.68 1.74 2q5xA1 LYS 847 HE2 -0.01 0.05 -0.04 -0.04 2.99 2.95 2q5xA1 LYS 847 HE3 -0.03 -0.04 -0.04 -0.04 2.99 2.84 2q5xA1 GLU 848 H -0.65 0.40 0.38 -0.55 8.60 8.19 2q5xA1 GLU 848 HA -0.18 0.10 0.46 -0.75 4.29 3.91 2q5xA1 GLU 848 HB2 0.00 -0.05 0.07 -0.04 2.09 2.08 2q5xA1 GLU 848 HB3 -0.07 0.21 -0.18 -0.04 1.99 1.92 2q5xA1 GLU 848 HG2 -0.12 -0.04 -0.19 -0.04 2.34 1.95 2q5xA1 GLU 848 HG3 -0.07 -0.02 -0.31 -0.04 2.34 1.90 2q5xA1 TYR 849 H 0.23 0.27 0.16 -0.55 8.29 8.40 2q5xA1 TYR 849 HA 0.14 0.40 0.95 -0.75 4.56 5.29 2q5xA1 TYR 849 HB2 0.29 0.03 -0.03 -0.04 3.06 3.31 2q5xA1 TYR 849 HB3 0.21 -0.06 0.12 -0.04 2.98 3.20 2q5xA1 TYR 849 HD2 0.14 0.00 -0.23 -0.04 7.15 7.02 2q5xA1 TYR 849 HE2 0.13 0.07 -0.16 -0.04 6.85 6.85 2q5xA1 ARG 850 H -0.26 0.69 0.18 -0.55 8.46 8.52 2q5xA1 ARG 850 HA -0.15 0.22 0.89 -0.75 4.34 4.55 2q5xA1 ARG 850 HB2 -0.14 -0.09 0.21 -0.04 1.90 1.84 2q5xA1 ARG 850 HB3 -0.09 -0.03 0.08 -0.04 1.80 1.72 2q5xA1 ARG 850 HG2 -0.06 0.06 -0.13 -0.04 1.67 1.50 2q5xA1 ARG 850 HG3 -0.07 0.08 -0.11 -0.04 1.67 1.53 2q5xA1 ARG 850 HD2 -0.05 -0.00 -0.03 -0.04 3.22 3.10 2q5xA1 ARG 850 HD3 -0.05 0.05 -0.08 -0.04 3.22 3.10 2q5xA1 PRO 851 HA -0.17 0.11 0.39 -0.51 4.44 4.26 2q5xA1 PRO 851 HB2 0.07 0.01 0.06 -0.04 2.28 2.38 2q5xA1 PRO 851 HB3 0.20 0.05 0.05 -0.04 2.02 2.28 2q5xA1 PRO 851 HG2 0.09 0.05 0.09 -0.04 2.03 2.22 2q5xA1 PRO 851 HG3 0.18 0.04 0.02 -0.04 2.03 2.22 2q5xA1 PRO 851 HD2 -0.05 0.05 0.24 -0.04 3.68 3.88 2q5xA1 PRO 851 HD3 -0.11 0.55 0.29 -0.04 3.65 4.34 2q5xA1 GLU 852 H -0.00 0.10 -0.18 -0.55 8.60 7.97 2q5xA1 GLU 852 HA 0.11 0.09 0.35 -0.75 4.29 4.09 2q5xA1 GLU 852 HB2 0.02 -0.03 0.01 -0.04 2.09 2.04 2q5xA1 GLU 852 HB3 0.05 0.05 0.02 -0.04 1.99 2.07 2q5xA1 GLU 852 HG2 0.02 0.04 0.04 -0.04 2.34 2.39 2q5xA1 GLU 852 HG3 0.03 -0.02 0.07 -0.04 2.34 2.38 2q5xA1 THR 853 H 0.01 0.15 -0.28 -0.55 8.28 7.61 2q5xA1 THR 853 HA 0.32 0.27 0.94 -0.75 4.39 5.17 2q5xA1 THR 853 HB -0.03 -0.01 0.10 -0.04 4.32 4.34 2q5xA1 THR 853 HG23 0.04 -0.00 -0.15 -0.04 1.22 1.07 2q5xA1 GLY 854 H -0.03 0.25 -0.11 -0.55 8.43 7.99 2q5xA1 GLY 854 HA2 -0.38 0.08 0.26 -0.51 4.01 3.46 2q5xA1 GLY 854 HA3 -1.51 -0.01 0.33 -0.51 4.01 2.31 2q5xA1 SER 855 H -0.27 0.33 -0.03 -0.55 8.46 7.95 2q5xA1 SER 855 HA -0.01 0.46 0.93 -0.75 4.49 5.12 2q5xA1 SER 855 HB2 -0.09 -0.13 0.11 -0.04 3.95 3.79 2q5xA1 SER 855 HB3 -0.05 0.04 -0.14 -0.04 3.93 3.73 2q5xA1 TRP 856 H 0.30 0.82 0.37 -0.55 7.97 8.92 2q5xA1 TRP 856 HA 0.22 0.15 0.90 -0.75 4.62 5.13 2q5xA1 TRP 856 HB2 0.22 -0.01 0.03 -0.04 3.23 3.43 2q5xA1 TRP 856 HB3 0.16 0.04 0.26 -0.04 3.23 3.65 2q5xA1 TRP 856 HD1 0.27 0.10 -0.06 -0.04 7.22 7.49 2q5xA1 TRP 856 HE1 0.35 0.01 -0.20 -0.04 10.20 10.31 2q5xA1 TRP 856 HE3 0.13 0.02 -0.00 -0.04 7.59 7.69 2q5xA1 TRP 856 HZ2 -0.21 0.03 -0.07 -0.04 7.44 7.16 2q5xA1 TRP 856 HZ3 0.05 -0.03 -0.08 -0.04 7.13 7.03 2q5xA1 TRP 856 HH2 -0.09 0.10 -0.28 -0.04 7.19 6.88 2q5xA1 VAL 857 H 0.13 0.70 0.39 -0.55 8.24 8.90 2q5xA1 VAL 857 HA -0.34 0.42 1.16 -0.75 4.13 4.62 2q5xA1 VAL 857 HB -0.16 -0.16 0.14 -0.04 2.12 1.90 2q5xA1 VAL 857 HG13 -0.19 0.02 -0.14 -0.04 0.97 0.61 2q5xA1 VAL 857 HG23 -0.09 0.01 -0.21 -0.04 0.95 0.62 2q5xA1 PHE 858 H -0.75 0.76 0.38 -0.55 8.34 8.17 2q5xA1 PHE 858 HA -0.18 0.13 0.78 -0.75 4.62 4.59 2q5xA1 PHE 858 HB2 -0.17 0.05 -0.23 -0.04 3.15 2.76 2q5xA1 PHE 858 HB3 -0.09 -0.04 -0.19 -0.04 3.06 2.70 2q5xA1 PHE 858 HD2 -0.96 0.00 -0.40 -0.04 7.28 5.88 2q5xA1 PHE 858 HE2 -1.26 0.02 -0.15 -0.04 7.38 5.94 2q5xA1 PHE 858 HZ -0.45 -0.01 -0.21 -0.04 7.32 6.61 2q5xA1 LYS 859 H 0.00 0.68 0.30 -0.55 8.42 8.85 2q5xA1 LYS 859 HA -0.17 0.20 1.10 -0.75 4.32 4.69 2q5xA1 LYS 859 HB2 -0.06 -0.06 0.10 -0.04 1.87 1.81 2q5xA1 LYS 859 HB3 -0.03 -0.02 0.18 -0.04 1.79 1.87 2q5xA1 LYS 859 HG2 -0.05 0.01 -0.10 -0.04 1.46 1.27 2q5xA1 LYS 859 HG3 -0.10 0.17 0.13 -0.04 1.46 1.62 2q5xA1 LYS 859 HD2 -0.03 -0.05 -0.03 -0.04 1.69 1.54 2q5xA1 LYS 859 HD3 -0.02 -0.02 -0.02 -0.04 1.68 1.58 2q5xA1 LYS 859 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.91 2q5xA1 LYS 859 HE3 -0.05 0.02 -0.07 -0.04 2.99 2.85 2q5xA1 VAL 860 H -0.21 0.76 0.50 -0.55 8.24 8.73 2q5xA1 VAL 860 HA -0.18 0.19 0.99 -0.75 4.13 4.37 2q5xA1 VAL 860 HB -0.52 0.12 0.14 -0.04 2.12 1.82 2q5xA1 VAL 860 HG13 -0.84 -0.00 -0.22 -0.04 0.97 -0.13 2q5xA1 VAL 860 HG23 -0.72 0.04 -0.10 -0.04 0.95 0.13 2q5xA1 SER 861 H 0.00 0.22 0.20 -0.55 8.46 8.34 2q5xA1 SER 861 HA 0.01 0.09 0.83 -0.75 4.49 4.66 2q5xA1 SER 861 HB2 0.06 -0.03 0.08 -0.04 3.95 4.02 2q5xA1 SER 861 HB3 0.05 0.00 0.03 -0.04 3.93 3.97 2q5xA1 HIS 862 H -0.10 0.18 0.10 -0.55 8.41 8.04 2q5xA1 HIS 862 HA 0.02 0.12 0.18 -0.75 4.63 4.19 2q5xA1 HIS 862 HB2 0.08 0.04 0.02 -0.04 3.26 3.36 2q5xA1 HIS 862 HB3 0.03 0.10 -0.29 -0.04 3.20 3.00 2q5xA1 HIS 862 HD2 0.05 0.07 -0.28 -0.04 6.97 6.76 2q5xA1 HIS 862 HE1 0.05 0.07 -0.04 -0.04 7.75 7.78 2q5xA1 PHE 863 H 0.30 0.27 0.10 -0.55 8.34 8.45 2q5xA1 PHE 863 HA 0.03 0.16 0.90 -0.75 4.62 4.96 2q5xA1 PHE 863 HB2 0.22 -0.03 0.16 -0.04 3.15 3.45 2q5xA1 PHE 863 HB3 0.14 0.10 0.14 -0.04 3.06 3.41 2q5xA1 PHE 863 HD2 0.28 0.10 0.01 -0.04 7.28 7.63 2q5xA1 PHE 863 HE2 0.14 0.02 -0.11 -0.04 7.38 7.38 2q5xA1 PHE 863 HZ -0.14 -0.10 -0.17 -0.04 7.32 6.88 2q5xA1 ALA 864 H 0.07 0.04 0.06 -0.55 8.40 8.03 2q5xA1 ALA 864 HA -0.16 0.00 0.39 -0.75 4.34 3.82 2q5xA1 ALA 864 HB3 -0.58 0.10 -0.03 -0.04 1.41 0.86 2q5xA1 LYS 865 H -0.28 0.13 0.19 -0.55 8.42 7.91 2q5xA1 LYS 865 HA -0.02 0.23 0.96 -0.75 4.32 4.74 2q5xA1 LYS 865 HB2 -0.03 -0.00 0.06 -0.04 1.87 1.86 2q5xA1 LYS 865 HB3 -0.10 -0.05 0.12 -0.04 1.79 1.73 2q5xA1 LYS 865 HG2 -0.02 -0.03 -0.29 -0.04 1.46 1.08 2q5xA1 LYS 865 HG3 0.03 0.17 0.08 -0.04 1.46 1.70 2q5xA1 LYS 865 HD2 0.00 -0.01 -0.05 -0.04 1.69 1.59 2q5xA1 LYS 865 HD3 -0.01 -0.04 -0.07 -0.04 1.68 1.53 2q5xA1 LYS 865 HE2 0.03 -0.01 -0.15 -0.04 2.99 2.82 2q5xA1 LYS 865 HE3 0.05 0.03 -0.13 -0.04 2.99 2.89 2q5xA1 TYR 866 H 0.14 0.52 0.35 -0.55 8.29 8.75 2q5xA1 TYR 866 HA -0.04 0.21 0.90 -0.75 4.56 4.87 2q5xA1 TYR 866 HB2 0.18 -0.05 -0.03 -0.04 3.06 3.12 2q5xA1 TYR 866 HB3 -0.32 -0.06 0.02 -0.04 2.98 2.57 2q5xA1 TYR 866 HD2 0.03 -0.03 -0.09 -0.04 7.15 7.02 2q5xA1 TYR 866 HE2 -0.28 0.19 -0.04 -0.04 6.85 6.69 2q5xA1 GLY 867 H 0.04 0.19 0.14 -0.55 8.43 8.24 2q5xA1 GLY 867 HA2 0.14 -0.06 0.24 -0.51 4.01 3.82 2q5xA1 GLY 867 HA3 0.17 0.28 1.01 -0.51 4.01 4.95 2q5xA1 LEU 868 H 0.37 0.65 0.33 -0.55 8.37 9.17 2q5xA1 LEU 868 HA 0.18 0.12 0.90 -0.75 4.35 4.79 2q5xA1 LEU 868 HB2 0.11 -0.03 -0.01 -0.04 1.64 1.67 2q5xA1 LEU 868 HB3 0.20 0.02 0.17 -0.04 1.64 1.99 2q5xA1 LEU 868 HG 0.05 -0.07 -0.30 -0.04 1.64 1.28 2q5xA1 LEU 868 HD13 -0.09 -0.00 -0.07 -0.04 0.93 0.73 2q5xA1 LEU 868 HD23 -0.08 -0.01 -0.10 -0.04 0.89 0.66 2q5xA1 GLN 869 H 0.07 0.22 0.05 -0.55 8.47 8.26 2q5xA1 GLN 869 HA 0.07 0.17 0.79 -0.75 4.36 4.64 2q5xA1 GLN 869 HB2 0.04 0.01 0.18 -0.04 2.15 2.34 2q5xA1 GLN 869 HB3 0.04 -0.01 0.06 -0.04 2.02 2.07 2q5xA1 GLN 869 HG2 0.06 0.04 -0.15 -0.04 2.40 2.32 2q5xA1 GLN 869 HG3 0.07 0.03 -0.25 -0.04 2.39 2.20 2q5xA1 GLN 869 HE21 0.02 -0.01 -0.06 -0.04 6.97 6.88 2q5xA1 GLN 869 HE22 0.03 0.03 -0.12 -0.04 7.69 7.58 2q5xA1 ASP 870 H 0.07 0.29 -0.16 -0.55 8.40 8.04 2q5xA1 ASP 870 HA 0.04 0.07 0.14 -0.75 4.63 4.13 2q5xA1 ASP 870 HB2 0.06 0.05 0.04 -0.04 2.71 2.82 2q5xA1 ASP 870 HB3 0.05 0.00 0.04 -0.04 2.70 2.74