============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 19 1.000 48.632 17.166 12.575 -99.200 -91.000 PHE 21 1.000 49.172 18.044 20.618 -99.200 -91.000 PHE 22 1.000 41.033 13.876 17.632 -99.200 -91.000 PHE 27 1.000 44.932 8.171 19.143 -99.200 -91.000 TYR 36 0.840 33.825 -7.320 15.413 -99.200 -91.000 TYR 37 0.840 39.432 -4.388 8.681 -99.200 -91.000 TYR 43 0.840 46.592 -9.945 10.416 -99.200 -91.000 PHE 87 1.000 43.691 21.859 19.865 -99.200 -91.000 TRP 90 1.040 44.580 23.720 14.996 -99.200 -91.000 TRP6 90 1.020 46.652 24.853 14.756 -99.200 -91.000 PHE 95 1.000 52.640 19.670 13.806 -99.200 -91.000 PHE 98 1.000 52.216 25.998 16.721 -99.200 -91.000 TRP 105 1.040 57.607 35.202 12.381 -99.200 -91.000 TRP6 105 1.020 57.980 37.478 11.832 -99.200 -91.000 TYR 128 0.840 48.208 22.807 17.727 -99.200 -91.000 PHE 132 1.000 53.981 22.015 19.572 -99.200 -91.000 TRP 133 1.040 54.650 25.758 23.034 -99.200 -91.000 TRP6 133 1.020 56.810 25.095 22.315 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nogA1 PRO 740 HA 0.01 0.02 0.44 -0.51 4.44 4.40 2nogA1 PRO 740 HB2 0.02 0.13 -0.05 -0.04 2.28 2.34 2nogA1 PRO 740 HB3 0.01 -0.03 0.08 -0.04 2.02 2.04 2nogA1 PRO 740 HG2 0.02 0.02 -0.30 -0.04 2.03 1.73 2nogA1 PRO 740 HG3 0.01 -0.06 0.04 -0.04 2.03 1.99 2nogA1 PRO 740 HD2 0.01 0.09 0.11 -0.04 3.68 3.86 2nogA1 PRO 740 HD3 0.01 0.07 0.11 -0.04 3.65 3.81 2nogA1 LYS 741 H 0.01 0.07 0.14 -0.55 8.42 8.08 2nogA1 VAL 742 H 0.02 0.04 -0.17 -0.55 8.24 7.57 2nogA1 VAL 742 HA 0.03 0.23 0.78 -0.75 4.13 4.42 2nogA1 VAL 742 HB 0.02 -0.04 -0.10 -0.04 2.12 1.96 2nogA1 VAL 742 HG13 0.02 -0.04 0.01 -0.04 0.97 0.92 2nogA1 VAL 742 HG23 0.05 0.05 -0.14 -0.04 0.95 0.87 2nogA1 PRO 743 HA 0.03 -0.01 0.40 -0.51 4.44 4.35 2nogA1 PRO 743 HB2 0.07 0.04 -0.05 -0.04 2.28 2.30 2nogA1 PRO 743 HB3 0.03 0.01 0.05 -0.04 2.02 2.07 2nogA1 PRO 743 HG2 0.05 0.01 0.03 -0.04 2.03 2.08 2nogA1 PRO 743 HG3 0.03 0.08 -0.02 -0.04 2.03 2.08 2nogA1 PRO 743 HD2 0.06 0.06 0.13 -0.04 3.68 3.89 2nogA1 PRO 743 HD3 0.03 0.26 0.12 -0.04 3.65 4.02 2nogA1 LYS 744 H 0.01 0.04 0.14 -0.55 8.42 8.06 2nogA1 LYS 744 HA 0.01 0.01 0.45 -0.75 4.32 4.04 2nogA1 LYS 744 HB2 -0.01 -0.04 0.10 -0.04 1.87 1.88 2nogA1 LYS 744 HB3 -0.01 0.09 0.01 -0.04 1.79 1.84 2nogA1 LYS 744 HG2 -0.00 -0.02 0.04 -0.04 1.46 1.44 2nogA1 LYS 744 HG3 0.01 0.01 0.06 -0.04 1.46 1.49 2nogA1 LYS 744 HD2 0.01 0.01 0.11 -0.04 1.69 1.78 2nogA1 LYS 744 HD3 0.00 -0.00 0.08 -0.04 1.68 1.72 2nogA1 LYS 744 HE2 0.00 -0.02 0.02 -0.04 2.99 2.96 2nogA1 LYS 744 HE3 0.01 -0.00 0.03 -0.04 2.99 2.98 2nogA1 ALA 745 H -0.00 0.02 0.14 -0.55 8.40 8.01 2nogA1 ALA 745 HA -0.27 0.10 0.37 -0.75 4.34 3.79 2nogA1 ALA 745 HB3 -0.08 -0.01 0.05 -0.04 1.41 1.32 2nogA1 PRO 746 HA -0.07 0.03 0.45 -0.51 4.44 4.35 2nogA1 PRO 746 HB2 0.15 0.04 -0.09 -0.04 2.28 2.34 2nogA1 PRO 746 HB3 -0.06 0.02 0.07 -0.04 2.02 2.01 2nogA1 PRO 746 HG2 -0.47 0.00 0.03 -0.04 2.03 1.56 2nogA1 PRO 746 HG3 -0.42 0.03 0.03 -0.04 2.03 1.63 2nogA1 PRO 746 HD2 -1.58 0.04 0.17 -0.04 3.68 2.27 2nogA1 PRO 746 HD3 -0.49 0.18 0.13 -0.04 3.65 3.43 2nogA1 ARG 747 H -0.04 0.17 0.15 -0.55 8.46 8.18 2nogA1 ARG 747 HA -0.07 0.19 0.80 -0.75 4.34 4.50 2nogA1 ARG 747 HB2 -0.09 -0.04 -0.02 -0.04 1.90 1.71 2nogA1 ARG 747 HB3 -0.12 0.04 0.03 -0.04 1.80 1.71 2nogA1 ARG 747 HG2 -0.04 -0.01 -0.06 -0.04 1.67 1.52 2nogA1 ARG 747 HG3 -0.05 0.10 -0.44 -0.04 1.67 1.24 2nogA1 ARG 747 HD2 -0.03 -0.00 -0.07 -0.04 3.22 3.08 2nogA1 ARG 747 HD3 -0.04 -0.03 -0.06 -0.04 3.22 3.05 2nogA1 PRO 748 HA -1.49 0.13 0.45 -0.51 4.44 3.02 2nogA1 PRO 748 HB2 -0.25 -0.05 -0.03 -0.04 2.28 1.91 2nogA1 PRO 748 HB3 -0.36 0.04 0.03 -0.04 2.02 1.68 2nogA1 PRO 748 HG2 -0.13 0.02 -0.07 -0.04 2.03 1.81 2nogA1 PRO 748 HG3 -0.27 0.09 0.04 -0.04 2.03 1.85 2nogA1 PRO 748 HD2 -0.19 0.08 0.14 -0.04 3.68 3.67 2nogA1 PRO 748 HD3 -0.16 0.15 0.22 -0.04 3.65 3.83 2nogA1 PRO 749 HA -0.11 0.10 0.40 -0.51 4.44 4.32 2nogA1 PRO 749 HB2 -0.05 -0.01 0.04 -0.04 2.28 2.22 2nogA1 PRO 749 HB3 -0.05 0.01 0.11 -0.04 2.02 2.06 2nogA1 PRO 749 HG2 0.00 0.02 0.09 -0.04 2.03 2.10 2nogA1 PRO 749 HG3 -0.05 0.09 0.12 -0.04 2.03 2.14 2nogA1 PRO 749 HD2 -0.16 0.04 0.20 -0.04 3.68 3.72 2nogA1 PRO 749 HD3 -0.43 0.22 0.28 -0.04 3.65 3.67 2nogA1 LYS 750 H -0.13 0.05 -0.38 -0.55 8.42 7.41 2nogA1 LYS 750 HA -0.06 0.19 0.59 -0.75 4.32 4.29 2nogA1 LYS 750 HB2 -0.04 -0.01 0.13 -0.04 1.87 1.91 2nogA1 LYS 750 HB3 -0.04 -0.03 0.01 -0.04 1.79 1.70 2nogA1 LYS 750 HG2 -0.06 -0.04 -0.05 -0.04 1.46 1.27 2nogA1 LYS 750 HG3 -0.06 0.04 -0.22 -0.04 1.46 1.18 2nogA1 LYS 750 HD2 -0.02 -0.01 0.01 -0.04 1.69 1.63 2nogA1 LYS 750 HD3 -0.00 -0.00 -0.01 -0.04 1.68 1.62 2nogA1 LYS 750 HE2 0.02 0.01 -0.03 -0.04 2.99 2.95 2nogA1 LYS 750 HE3 -0.01 -0.00 -0.04 -0.04 2.99 2.90 2nogA1 GLN 751 H -0.11 0.41 -0.49 -0.55 8.47 7.73 2nogA1 GLN 751 HA -0.09 0.10 0.65 -0.75 4.36 4.27 2nogA1 GLN 751 HB2 -0.13 0.00 0.05 -0.04 2.15 2.03 2nogA1 GLN 751 HB3 -0.10 0.03 0.00 -0.04 2.02 1.91 2nogA1 GLN 751 HG2 -0.10 0.08 0.02 -0.04 2.40 2.35 2nogA1 GLN 751 HG3 -0.09 -0.06 0.08 -0.04 2.39 2.28 2nogA1 GLN 751 HE21 -0.04 -0.03 -0.02 -0.04 6.97 6.84 2nogA1 GLN 751 HE22 -0.06 0.05 -0.02 -0.04 7.69 7.62 2nogA1 PRO 752 HA -0.08 0.02 0.36 -0.51 4.44 4.23 2nogA1 PRO 752 HB2 -0.21 -0.05 0.01 -0.04 2.28 1.98 2nogA1 PRO 752 HB3 -0.16 0.03 0.04 -0.04 2.02 1.89 2nogA1 PRO 752 HG2 -0.15 0.00 0.06 -0.04 2.03 1.91 2nogA1 PRO 752 HG3 -0.10 0.07 0.08 -0.04 2.03 2.04 2nogA1 PRO 752 HD2 -0.12 0.05 0.18 -0.04 3.68 3.74 2nogA1 PRO 752 HD3 -0.09 0.18 0.25 -0.04 3.65 3.95 2nogA1 ASN 753 H -0.06 0.12 0.08 -0.55 8.53 8.12 2nogA1 ASN 753 HA -0.06 0.24 0.86 -0.75 4.76 5.06 2nogA1 ASN 753 HB2 -0.03 0.09 0.08 -0.04 2.88 2.98 2nogA1 ASN 753 HB3 -0.01 -0.06 0.22 -0.04 2.79 2.90 2nogA1 ASN 753 HD21 0.02 -0.06 -0.04 -0.04 7.03 6.91 2nogA1 ASN 753 HD22 0.02 -0.03 0.04 -0.04 7.74 7.73 2nogA1 VAL 754 H -0.11 0.34 -0.14 -0.55 8.24 7.77 2nogA1 VAL 754 HA -0.04 0.10 0.62 -0.75 4.13 4.06 2nogA1 VAL 754 HB -0.22 -0.01 -0.10 -0.04 2.12 1.75 2nogA1 VAL 754 HG13 -0.75 0.01 -0.14 -0.04 0.97 0.05 2nogA1 VAL 754 HG23 -0.19 0.02 -0.07 -0.04 0.95 0.68 2nogA1 GLN 755 H -0.05 0.19 0.14 -0.55 8.47 8.20 2nogA1 GLN 755 HA -0.17 0.23 0.84 -0.75 4.36 4.50 2nogA1 GLN 755 HB2 -1.25 -0.00 0.01 -0.04 2.15 0.87 2nogA1 GLN 755 HB3 -0.90 -0.10 0.05 -0.04 2.02 1.03 2nogA1 GLN 755 HG2 -0.13 0.11 -0.25 -0.04 2.40 2.08 2nogA1 GLN 755 HG3 -0.17 0.01 -0.02 -0.04 2.39 2.16 2nogA1 GLN 755 HE21 0.03 0.04 0.01 -0.04 6.97 7.00 2nogA1 GLN 755 HE22 -0.16 -0.14 0.07 -0.04 7.69 7.41 2nogA1 ASP 756 H -0.23 0.20 0.15 -0.55 8.40 7.97 2nogA1 ASP 756 HA -0.15 0.14 0.36 -0.75 4.63 4.22 2nogA1 ASP 756 HB2 -0.16 0.10 0.01 -0.04 2.71 2.63 2nogA1 ASP 756 HB3 -0.16 0.09 0.13 -0.04 2.70 2.72 2nogA1 PHE 757 H -0.68 0.06 -0.20 -0.55 8.34 6.97 2nogA1 PHE 757 HA -0.94 0.15 0.41 -0.75 4.62 3.48 2nogA1 PHE 757 HB2 -0.95 0.05 0.08 -0.04 3.15 2.29 2nogA1 PHE 757 HB3 -1.24 -0.03 0.04 -0.04 3.06 1.79 2nogA1 PHE 757 HD2 -0.32 0.02 -0.23 -0.04 7.28 6.71 2nogA1 PHE 757 HE2 0.01 0.13 -0.23 -0.04 7.38 7.25 2nogA1 PHE 757 HZ 0.03 -0.08 -0.17 -0.04 7.32 7.06 2nogA1 GLN 758 H -0.53 0.39 -0.67 -0.55 8.47 7.12 2nogA1 GLN 758 HA 0.05 0.17 0.71 -0.75 4.36 4.54 2nogA1 GLN 758 HB2 0.01 0.12 0.05 -0.04 2.15 2.28 2nogA1 GLN 758 HB3 -0.15 -0.09 -0.06 -0.04 2.02 1.68 2nogA1 GLN 758 HG2 0.17 0.25 0.03 -0.04 2.40 2.80 2nogA1 GLN 758 HG3 -0.65 -0.22 -0.13 -0.04 2.39 1.34 2nogA1 GLN 758 HE21 0.15 -0.02 0.08 -0.04 6.97 7.14 2nogA1 GLN 758 HE22 0.24 0.48 0.15 -0.04 7.69 8.51 2nogA1 PHE 759 H -0.46 0.36 -0.26 -0.55 8.34 7.43 2nogA1 PHE 759 HA 0.05 0.08 0.31 -0.75 4.62 4.30 2nogA1 PHE 759 HB2 0.13 0.04 -0.19 -0.04 3.15 3.09 2nogA1 PHE 759 HB3 0.01 0.01 0.10 -0.04 3.06 3.14 2nogA1 PHE 759 HD2 -0.23 0.01 -0.09 -0.04 7.28 6.92 2nogA1 PHE 759 HE2 -0.36 -0.00 -0.06 -0.04 7.38 6.92 2nogA1 PHE 759 HZ -0.07 -0.06 -0.03 -0.04 7.32 7.12 2nogA1 PHE 760 H 0.36 0.00 -0.17 -0.55 8.34 7.97 2nogA1 PHE 760 HA 0.07 0.23 0.44 -0.75 4.62 4.61 2nogA1 PHE 760 HB2 0.12 -0.09 -0.07 -0.04 3.15 3.08 2nogA1 PHE 760 HB3 -0.06 0.06 -0.05 -0.04 3.06 2.96 2nogA1 PHE 760 HD2 -0.02 0.11 -0.10 -0.04 7.28 7.22 2nogA1 PHE 760 HE2 -0.04 0.05 -0.13 -0.04 7.38 7.22 2nogA1 PHE 760 HZ -0.01 0.04 -0.09 -0.04 7.32 7.22 2nogA1 PRO 761 HA 0.13 0.18 0.49 -0.51 4.44 4.73 2nogA1 PRO 761 HB2 0.08 -0.19 0.09 -0.04 2.28 2.22 2nogA1 PRO 761 HB3 0.07 0.04 0.14 -0.04 2.02 2.22 2nogA1 PRO 761 HG2 0.06 -0.00 0.15 -0.04 2.03 2.20 2nogA1 PRO 761 HG3 0.06 0.16 0.14 -0.04 2.03 2.35 2nogA1 PRO 761 HD2 0.22 0.03 0.18 -0.04 3.68 4.07 2nogA1 PRO 761 HD3 0.14 0.33 0.10 -0.04 3.65 4.19 2nogA1 PRO 762 HA 0.37 0.09 0.39 -0.51 4.44 4.78 2nogA1 PRO 762 HB2 0.08 -0.00 0.04 -0.04 2.28 2.36 2nogA1 PRO 762 HB3 0.09 0.05 0.08 -0.04 2.02 2.20 2nogA1 PRO 762 HG2 0.06 0.06 0.08 -0.04 2.03 2.19 2nogA1 PRO 762 HG3 0.10 0.10 0.09 -0.04 2.03 2.27 2nogA1 PRO 762 HD2 0.08 0.06 0.22 -0.04 3.68 4.00 2nogA1 PRO 762 HD3 0.12 0.26 0.24 -0.04 3.65 4.23 2nogA1 ARG 763 H 0.08 0.15 -0.26 -0.55 8.46 7.88 2nogA1 ARG 763 HA 0.05 0.07 0.39 -0.75 4.34 4.09 2nogA1 ARG 763 HB2 0.03 0.04 0.07 -0.04 1.90 2.00 2nogA1 ARG 763 HB3 0.03 0.02 0.01 -0.04 1.80 1.82 2nogA1 ARG 763 HG2 0.01 0.03 -0.05 -0.04 1.67 1.62 2nogA1 ARG 763 HG3 -0.00 -0.00 -0.29 -0.04 1.67 1.34 2nogA1 ARG 763 HD2 0.01 -0.06 0.09 -0.04 3.22 3.22 2nogA1 ARG 763 HD3 0.02 0.03 0.02 -0.04 3.22 3.25 2nogA1 LEU 764 H 0.02 0.42 -0.36 -0.55 8.37 7.89 2nogA1 LEU 764 HA -0.12 0.02 0.37 -0.75 4.35 3.87 2nogA1 LEU 764 HB2 -0.13 -0.01 0.03 -0.04 1.64 1.49 2nogA1 LEU 764 HB3 -0.32 0.22 0.02 -0.04 1.64 1.52 2nogA1 LEU 764 HG -0.66 -0.03 -0.30 -0.04 1.64 0.61 2nogA1 LEU 764 HD13 -0.24 -0.01 -0.00 -0.04 0.93 0.64 2nogA1 LEU 764 HD23 -0.67 0.02 -0.16 -0.04 0.89 0.04 2nogA1 PHE 765 H 0.06 0.33 -0.22 -0.55 8.34 7.96 2nogA1 PHE 765 HA -0.04 0.03 0.42 -0.75 4.62 4.27 2nogA1 PHE 765 HB2 -0.00 0.14 0.08 -0.04 3.15 3.32 2nogA1 PHE 765 HB3 -0.02 -0.00 0.03 -0.04 3.06 3.03 2nogA1 PHE 765 HD2 -0.01 0.02 -0.03 -0.04 7.28 7.22 2nogA1 PHE 765 HE2 0.01 0.08 -0.18 -0.04 7.38 7.25 2nogA1 PHE 765 HZ 0.01 -0.05 -0.24 -0.04 7.32 7.00 2nogA1 GLU 766 H 0.09 0.33 -0.34 -0.55 8.60 8.13 2nogA1 GLU 766 HA 0.06 0.07 0.51 -0.75 4.29 4.18 2nogA1 GLU 766 HB2 0.06 -0.00 0.08 -0.04 2.09 2.19 2nogA1 GLU 766 HB3 0.04 0.16 0.18 -0.04 1.99 2.32 2nogA1 GLU 766 HG2 0.02 -0.01 -0.14 -0.04 2.34 2.17 2nogA1 GLU 766 HG3 0.03 -0.00 0.06 -0.04 2.34 2.38 2nogA1 LEU 767 H -0.02 0.42 -0.17 -0.55 8.37 8.05 2nogA1 LEU 767 HA -0.01 0.04 0.54 -0.75 4.35 4.17 2nogA1 LEU 767 HB2 -0.07 0.17 0.19 -0.04 1.64 1.89 2nogA1 LEU 767 HB3 -0.05 -0.05 0.04 -0.04 1.64 1.55 2nogA1 LEU 767 HG -0.02 0.12 0.04 -0.04 1.64 1.74 2nogA1 LEU 767 HD13 -0.04 -0.01 -0.05 -0.04 0.93 0.79 2nogA1 LEU 767 HD23 -0.02 -0.02 0.02 -0.04 0.89 0.83 2nogA1 LEU 768 H -0.07 0.57 0.02 -0.55 8.37 8.33 2nogA1 LEU 768 HA -0.06 0.03 0.47 -0.75 4.35 4.04 2nogA1 LEU 768 HB2 -0.05 0.05 0.12 -0.04 1.64 1.72 2nogA1 LEU 768 HB3 -0.06 0.00 0.04 -0.04 1.64 1.58 2nogA1 LEU 768 HG -0.25 0.18 0.01 -0.04 1.64 1.54 2nogA1 LEU 768 HD13 -0.38 -0.01 -0.08 -0.04 0.93 0.42 2nogA1 LEU 768 HD23 -0.15 -0.01 0.02 -0.04 0.89 0.70 2nogA1 GLU 769 H 0.03 0.41 -0.43 -0.55 8.60 8.06 2nogA1 GLU 769 HA 0.04 0.03 0.47 -0.75 4.29 4.07 2nogA1 GLU 769 HB2 0.06 0.07 0.14 -0.04 2.09 2.32 2nogA1 GLU 769 HB3 0.04 0.17 0.15 -0.04 1.99 2.31 2nogA1 GLU 769 HG2 0.04 -0.01 -0.01 -0.04 2.34 2.31 2nogA1 GLU 769 HG3 0.04 -0.03 -0.16 -0.04 2.34 2.15 2nogA1 LYS 770 H 0.02 0.33 -0.23 -0.55 8.42 7.99 2nogA1 LYS 770 HA 0.05 0.06 0.46 -0.75 4.32 4.13 2nogA1 LYS 770 HB2 0.01 0.16 0.21 -0.04 1.87 2.20 2nogA1 LYS 770 HB3 0.02 0.04 0.02 -0.04 1.79 1.83 2nogA1 LYS 770 HG2 0.02 0.00 0.08 -0.04 1.46 1.52 2nogA1 LYS 770 HG3 0.02 0.13 0.13 -0.04 1.46 1.69 2nogA1 LYS 770 HD2 -0.00 -0.05 0.06 -0.04 1.69 1.66 2nogA1 LYS 770 HD3 -0.01 -0.00 0.03 -0.04 1.68 1.66 2nogA1 LYS 770 HE2 0.01 0.03 -0.00 -0.04 2.99 2.98 2nogA1 LYS 770 HE3 -0.00 -0.09 0.00 -0.04 2.99 2.86 2nogA1 GLU 771 H 0.02 0.35 -0.27 -0.55 8.60 8.15 2nogA1 GLU 771 HA 0.11 0.02 0.46 -0.75 4.29 4.13 2nogA1 GLU 771 HB2 0.00 0.16 0.18 -0.04 2.09 2.39 2nogA1 GLU 771 HB3 0.03 -0.04 0.04 -0.04 1.99 1.98 2nogA1 GLU 771 HG2 0.01 -0.09 0.04 -0.04 2.34 2.26 2nogA1 GLU 771 HG3 -0.01 0.18 0.08 -0.04 2.34 2.55 2nogA1 ILE 772 H 0.04 0.50 -0.08 -0.55 8.25 8.15 2nogA1 ILE 772 HA 0.06 -0.01 0.49 -0.75 4.18 3.97 2nogA1 ILE 772 HB 0.04 0.06 0.23 -0.04 1.89 2.17 2nogA1 ILE 772 HG12 -0.03 -0.06 0.11 -0.04 1.49 1.47 2nogA1 ILE 772 HG13 -0.01 0.16 0.11 -0.04 1.21 1.43 2nogA1 ILE 772 HG23 0.04 0.01 -0.08 -0.04 0.93 0.85 2nogA1 ILE 772 HD13 0.00 -0.02 -0.04 -0.04 0.88 0.79 2nogA1 LEU 773 H 0.08 0.64 -0.11 -0.55 8.37 8.44 2nogA1 LEU 773 HA 0.08 -0.00 0.36 -0.75 4.35 4.04 2nogA1 LEU 773 HB2 0.08 0.11 0.20 -0.04 1.64 1.99 2nogA1 LEU 773 HB3 0.09 0.06 -0.02 -0.04 1.64 1.73 2nogA1 LEU 773 HG 0.06 0.01 -0.21 -0.04 1.64 1.47 2nogA1 LEU 773 HD13 0.06 -0.01 -0.04 -0.04 0.93 0.90 2nogA1 LEU 773 HD23 0.05 0.00 -0.05 -0.04 0.89 0.85 2nogA1 TYR 774 H 0.20 0.50 -0.21 -0.55 8.29 8.23 2nogA1 TYR 774 HA 0.03 0.08 0.34 -0.75 4.56 4.26 2nogA1 TYR 774 HB2 0.03 0.13 -0.12 -0.04 3.06 3.06 2nogA1 TYR 774 HB3 0.05 0.02 0.05 -0.04 2.98 3.05 2nogA1 TYR 774 HD2 0.03 0.05 -0.27 -0.04 7.15 6.92 2nogA1 TYR 774 HE2 0.01 0.03 -0.02 -0.04 6.85 6.83 2nogA1 TYR 775 H 0.20 0.63 -0.18 -0.55 8.29 8.39 2nogA1 TYR 775 HA -0.12 -0.04 0.37 -0.75 4.56 4.01 2nogA1 TYR 775 HB2 -0.01 -0.04 0.11 -0.04 3.06 3.09 2nogA1 TYR 775 HB3 -0.02 0.22 0.20 -0.04 2.98 3.34 2nogA1 TYR 775 HD2 -0.05 0.07 -0.19 -0.04 7.15 6.94 2nogA1 TYR 775 HE2 -0.05 -0.03 -0.19 -0.04 6.85 6.53 2nogA1 ARG 776 H 0.08 0.64 -0.11 -0.55 8.46 8.51 2nogA1 ARG 776 HA -0.16 -0.05 0.32 -0.75 4.34 3.70 2nogA1 ARG 776 HB2 0.08 0.14 0.14 -0.04 1.90 2.21 2nogA1 ARG 776 HB3 0.20 -0.05 -0.03 -0.04 1.80 1.88 2nogA1 ARG 776 HG2 -0.18 -0.09 -0.01 -0.04 1.67 1.35 2nogA1 ARG 776 HG3 0.08 0.12 0.01 -0.04 1.67 1.83 2nogA1 ARG 776 HD2 0.08 -0.04 -0.10 -0.04 3.22 3.12 2nogA1 ARG 776 HD3 0.08 -0.09 -0.07 -0.04 3.22 3.10 2nogA1 LYS 777 H -0.08 0.54 -0.21 -0.55 8.42 8.12 2nogA1 LYS 777 HA -0.05 -0.00 0.43 -0.75 4.32 3.94 2nogA1 LYS 777 HB2 -0.02 0.18 0.17 -0.04 1.87 2.16 2nogA1 LYS 777 HB3 -0.24 0.08 0.20 -0.04 1.79 1.80 2nogA1 LYS 777 HG2 -0.11 -0.08 -0.21 -0.04 1.46 1.01 2nogA1 LYS 777 HG3 -0.03 -0.08 0.02 -0.04 1.46 1.33 2nogA1 LYS 777 HD2 0.08 0.15 0.07 -0.04 1.69 1.95 2nogA1 LYS 777 HD3 0.13 -0.08 -0.01 -0.04 1.68 1.68 2nogA1 LYS 777 HE2 0.06 -0.16 0.02 -0.04 2.99 2.86 2nogA1 LYS 777 HE3 0.03 -0.03 0.09 -0.04 2.99 3.05 2nogA1 THR 778 H -0.39 0.69 -0.07 -0.55 8.28 7.96 2nogA1 THR 778 HA -0.25 -0.03 0.40 -0.75 4.39 3.76 2nogA1 THR 778 HB -0.42 0.18 0.25 -0.04 4.32 4.30 2nogA1 THR 778 HG23 -0.21 -0.03 -0.12 -0.04 1.22 0.81 2nogA1 ILE 779 H -0.31 0.40 -0.28 -0.55 8.25 7.51 2nogA1 ILE 779 HA -0.16 0.17 0.91 -0.75 4.18 4.35 2nogA1 ILE 779 HB -0.17 -0.06 0.12 -0.04 1.89 1.74 2nogA1 ILE 779 HG12 -0.57 0.21 -0.01 -0.04 1.49 1.07 2nogA1 ILE 779 HG13 -0.14 -0.03 -0.13 -0.04 1.21 0.86 2nogA1 ILE 779 HG23 -0.46 -0.01 -0.07 -0.04 0.93 0.35 2nogA1 ILE 779 HD13 -0.22 -0.03 -0.08 -0.04 0.88 0.51 2nogA1 GLY 780 H -0.10 0.47 -0.29 -0.55 8.43 7.97 2nogA1 GLY 780 HA2 -0.05 0.05 0.30 -0.51 4.01 3.81 2nogA1 GLY 780 HA3 -0.04 -0.02 0.42 -0.51 4.01 3.86 2nogA1 TYR 781 H 0.05 0.41 -0.04 -0.55 8.29 8.15 2nogA1 TYR 781 HA -0.05 0.01 0.42 -0.75 4.56 4.18 2nogA1 TYR 781 HB2 -0.07 -0.01 0.04 -0.04 3.06 2.97 2nogA1 TYR 781 HB3 -0.07 0.03 0.09 -0.04 2.98 2.99 2nogA1 TYR 781 HD2 -0.01 -0.02 -0.08 -0.04 7.15 6.99 2nogA1 TYR 781 HE2 0.00 -0.03 -0.09 -0.04 6.85 6.70 2nogA1 LYS 782 H -0.47 0.16 0.16 -0.55 8.42 7.72 2nogA1 LYS 782 HA -0.31 0.15 0.90 -0.75 4.32 4.31 2nogA1 LYS 782 HB2 -0.20 -0.04 0.07 -0.04 1.87 1.65 2nogA1 LYS 782 HB3 -0.16 -0.01 -0.04 -0.04 1.79 1.53 2nogA1 LYS 782 HG2 -0.12 0.17 -0.04 -0.04 1.46 1.43 2nogA1 LYS 782 HG3 -0.09 -0.07 -0.02 -0.04 1.46 1.24 2nogA1 LYS 782 HD2 -0.09 -0.08 -0.04 -0.04 1.69 1.44 2nogA1 LYS 782 HD3 -0.12 0.15 -0.25 -0.04 1.68 1.42 2nogA1 LYS 782 HE2 -0.06 0.25 -0.10 -0.04 2.99 3.04 2nogA1 LYS 782 HE3 -0.05 -0.09 -0.03 -0.04 2.99 2.78 2nogA1 VAL 783 H -0.26 0.13 0.07 -0.55 8.24 7.63 2nogA1 VAL 783 HA -0.25 0.12 0.43 -0.75 4.13 3.68 2nogA1 VAL 783 HB -0.07 -0.03 0.13 -0.04 2.12 2.10 2nogA1 VAL 783 HG13 0.00 0.02 -0.09 -0.04 0.97 0.86 2nogA1 VAL 783 HG23 0.02 -0.00 -0.09 -0.04 0.95 0.83 2nogA1 PRO 784 HA -0.05 0.04 0.51 -0.51 4.44 4.43 2nogA1 PRO 784 HB2 -0.00 0.03 -0.03 -0.04 2.28 2.24 2nogA1 PRO 784 HB3 -0.02 0.06 0.10 -0.04 2.02 2.12 2nogA1 PRO 784 HG2 0.03 -0.05 0.00 -0.04 2.03 1.97 2nogA1 PRO 784 HG3 0.05 0.08 0.05 -0.04 2.03 2.18 2nogA1 PRO 784 HD2 0.04 0.02 0.21 -0.04 3.68 3.91 2nogA1 PRO 784 HD3 -0.05 0.30 0.26 -0.04 3.65 4.12 2nogA1 ARG 785 H -0.02 0.13 0.12 -0.55 8.46 8.14 2nogA1 ARG 785 HA -0.01 0.10 0.61 -0.75 4.34 4.29 2nogA1 ARG 785 HB2 -0.02 0.04 0.04 -0.04 1.90 1.92 2nogA1 ARG 785 HB3 -0.01 0.01 0.14 -0.04 1.80 1.90 2nogA1 ARG 785 HG2 -0.00 -0.03 -0.46 -0.04 1.67 1.13 2nogA1 ARG 785 HG3 -0.01 -0.01 -0.29 -0.04 1.67 1.32 2nogA1 ARG 785 HD2 -0.01 0.04 -0.07 -0.04 3.22 3.14 2nogA1 ARG 785 HD3 -0.01 0.04 -0.06 -0.04 3.22 3.15 2nogA1 ASN 786 H 0.00 0.20 0.06 -0.55 8.53 8.25 2nogA1 ASN 786 HA 0.01 0.21 0.55 -0.75 4.76 4.78 2nogA1 ASN 786 HB2 0.01 0.11 0.03 -0.04 2.88 2.99 2nogA1 ASN 786 HB3 0.01 -0.05 0.13 -0.04 2.79 2.84 2nogA1 ASN 786 HD21 0.01 0.02 -0.04 -0.04 7.03 6.98 2nogA1 ASN 786 HD22 0.01 0.03 -0.04 -0.04 7.74 7.71 2nogA1 PRO 787 HA 0.00 -0.05 0.25 -0.51 4.44 4.12 2nogA1 ASP 788 H 0.00 0.05 -0.98 -0.55 8.40 6.93 2nogA1 LEU 789 H 0.00 0.09 -0.06 -0.55 8.37 7.85 2nogA1 LEU 789 HA 0.00 0.17 0.72 -0.75 4.35 4.49 2nogA1 LEU 789 HB2 0.00 -0.07 -0.10 -0.04 1.64 1.43 2nogA1 LEU 789 HB3 0.01 0.03 0.01 -0.04 1.64 1.64 2nogA1 LEU 789 HG 0.01 -0.04 -0.32 -0.04 1.64 1.25 2nogA1 LEU 789 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.86 2nogA1 LEU 789 HD23 0.01 0.07 0.10 -0.04 0.89 1.02 2nogA1 ASN 791 H 0.00 0.12 0.16 -0.55 8.53 8.27 2nogA1 SER 792 H 0.00 0.09 -0.07 -0.55 8.46 7.94 2nogA1 SER 792 HA 0.00 0.18 0.36 -0.75 4.49 4.28 2nogA1 SER 792 HB2 0.00 -0.02 -0.12 -0.04 3.95 3.77 2nogA1 SER 792 HB3 0.00 0.07 -0.03 -0.04 3.93 3.93 2nogA1 ALA 793 H -0.00 0.02 -0.22 -0.55 8.40 7.65 2nogA1 ALA 793 HA -0.01 0.13 0.38 -0.75 4.34 4.08 2nogA1 ALA 793 HB3 -0.00 0.02 0.03 -0.04 1.41 1.42 2nogA1 GLN 794 H -0.00 0.11 -0.30 -0.55 8.47 7.73 2nogA1 GLN 794 HA -0.00 0.08 0.43 -0.75 4.36 4.11 2nogA1 GLN 794 HB2 0.00 -0.04 0.08 -0.04 2.15 2.15 2nogA1 GLN 794 HB3 0.00 0.19 0.12 -0.04 2.02 2.28 2nogA1 GLN 794 HG2 0.00 0.02 -0.27 -0.04 2.40 2.11 2nogA1 GLN 794 HG3 0.00 -0.02 0.01 -0.04 2.39 2.35 2nogA1 GLN 794 HE21 0.00 0.01 -0.01 -0.04 6.97 6.93 2nogA1 GLN 794 HE22 0.00 -0.00 -0.03 -0.04 7.69 7.62 2nogA1 VAL 795 H 0.00 0.29 -0.19 -0.55 8.24 7.80 2nogA1 VAL 795 HA 0.01 0.04 0.39 -0.75 4.13 3.82 2nogA1 VAL 795 HB 0.00 0.03 0.12 -0.04 2.12 2.23 2nogA1 VAL 795 HG13 0.01 0.01 -0.10 -0.04 0.97 0.85 2nogA1 VAL 795 HG23 0.01 0.04 0.04 -0.04 0.95 0.99 2nogA1 GLN 796 H -0.00 0.50 -0.23 -0.55 8.47 8.20 2nogA1 GLN 796 HA -0.01 0.07 0.36 -0.75 4.36 4.03 2nogA1 GLN 796 HB2 -0.01 -0.03 0.05 -0.04 2.15 2.12 2nogA1 GLN 796 HB3 -0.01 0.05 0.13 -0.04 2.02 2.15 2nogA1 GLN 796 HG2 -0.03 -0.05 -0.28 -0.04 2.40 2.01 2nogA1 GLN 796 HG3 -0.03 0.17 -0.21 -0.04 2.39 2.28 2nogA1 GLN 796 HE21 -0.03 -0.10 -0.01 -0.04 6.97 6.79 2nogA1 GLN 796 HE22 -0.05 0.51 -0.00 -0.04 7.69 8.11 2nogA1 LYS 798 H -0.01 0.48 -0.14 -0.55 8.42 8.19 2nogA1 LYS 798 HA -0.01 0.03 0.39 -0.75 4.32 3.98 2nogA1 LYS 798 HB2 -0.00 0.06 0.13 -0.04 1.87 2.01 2nogA1 LYS 798 HB3 -0.00 -0.04 0.04 -0.04 1.79 1.74 2nogA1 LYS 798 HG2 -0.01 -0.03 0.03 -0.04 1.46 1.40 2nogA1 LYS 798 HG3 -0.01 0.35 0.15 -0.04 1.46 1.92 2nogA1 LYS 798 HD2 -0.01 -0.06 -0.04 -0.04 1.69 1.55 2nogA1 LYS 798 HD3 -0.00 -0.04 -0.05 -0.04 1.68 1.55 2nogA1 LYS 798 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.95 2nogA1 LYS 798 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 2nogA1 GLU 799 H 0.00 0.56 -0.20 -0.55 8.60 8.41 2nogA1 GLU 799 HA 0.01 0.00 0.42 -0.75 4.29 3.96 2nogA1 GLU 799 HB2 0.01 0.19 0.21 -0.04 2.09 2.45 2nogA1 GLU 799 HB3 0.01 0.01 0.01 -0.04 1.99 1.98 2nogA1 GLU 799 HG2 0.01 -0.02 0.00 -0.04 2.34 2.29 2nogA1 GLU 799 HG3 0.01 -0.03 0.04 -0.04 2.34 2.31 2nogA1 GLU 800 H 0.01 0.61 -0.05 -0.55 8.60 8.62 2nogA1 GLU 800 HA 0.03 -0.00 0.44 -0.75 4.29 4.00 2nogA1 GLU 800 HB2 0.01 0.14 0.18 -0.04 2.09 2.38 2nogA1 GLU 800 HB3 0.04 -0.04 0.02 -0.04 1.99 1.97 2nogA1 GLU 800 HG2 0.02 0.09 0.13 -0.04 2.34 2.54 2nogA1 GLU 800 HG3 0.02 -0.03 -0.00 -0.04 2.34 2.29 2nogA1 GLN 801 H -0.00 0.63 -0.08 -0.55 8.47 8.47 2nogA1 GLN 801 HA -0.01 0.04 0.45 -0.75 4.36 4.08 2nogA1 GLN 801 HB2 -0.04 0.07 0.14 -0.04 2.15 2.28 2nogA1 GLN 801 HB3 -0.02 0.05 0.10 -0.04 2.02 2.11 2nogA1 GLN 801 HG2 -0.04 -0.02 0.02 -0.04 2.40 2.32 2nogA1 GLN 801 HG3 -0.03 -0.03 -0.00 -0.04 2.39 2.30 2nogA1 GLN 801 HE21 -0.07 0.34 0.11 -0.04 6.97 7.32 2nogA1 GLN 801 HE22 -0.03 -0.07 0.08 -0.04 7.69 7.62 2nogA1 LEU 802 H 0.00 0.47 -0.31 -0.55 8.37 7.98 2nogA1 LEU 802 HA 0.01 0.00 0.45 -0.75 4.35 4.06 2nogA1 LEU 802 HB2 0.00 0.07 0.15 -0.04 1.64 1.82 2nogA1 LEU 802 HB3 0.01 0.15 0.16 -0.04 1.64 1.92 2nogA1 LEU 802 HG 0.01 -0.01 -0.13 -0.04 1.64 1.47 2nogA1 LEU 802 HD13 0.01 -0.02 0.03 -0.04 0.93 0.91 2nogA1 LEU 802 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 2nogA1 LYS 803 H 0.02 0.41 -0.15 -0.55 8.42 8.15 2nogA1 LYS 803 HA 0.03 -0.01 0.33 -0.75 4.32 3.92 2nogA1 LYS 803 HB2 0.04 0.21 0.18 -0.04 1.87 2.25 2nogA1 LYS 803 HB3 0.04 -0.05 -0.00 -0.04 1.79 1.74 2nogA1 LYS 803 HG2 0.02 -0.05 0.03 -0.04 1.46 1.42 2nogA1 LYS 803 HG3 0.02 0.15 0.06 -0.04 1.46 1.65 2nogA1 LYS 803 HD2 0.03 -0.00 -0.00 -0.04 1.69 1.68 2nogA1 LYS 803 HD3 0.02 -0.05 -0.01 -0.04 1.68 1.60 2nogA1 LYS 803 HE2 0.03 0.05 0.02 -0.04 2.99 3.05 2nogA1 LYS 803 HE3 0.03 -0.04 -0.02 -0.04 2.99 2.92 2nogA1 ILE 804 H 0.03 0.30 -0.39 -0.55 8.25 7.65 2nogA1 ILE 804 HA 0.06 0.05 0.52 -0.75 4.18 4.05 2nogA1 ILE 804 HB 0.02 0.11 0.20 -0.04 1.89 2.18 2nogA1 ILE 804 HG12 0.10 -0.02 0.01 -0.04 1.49 1.54 2nogA1 ILE 804 HG13 0.07 0.01 0.01 -0.04 1.21 1.27 2nogA1 ILE 804 HG23 0.03 0.03 -0.18 -0.04 0.93 0.76 2nogA1 ILE 804 HD13 0.16 -0.01 -0.09 -0.04 0.88 0.90 2nogA1 ASP 805 H 0.02 0.65 0.11 -0.55 8.40 8.62 2nogA1 ASP 805 HA 0.01 0.03 0.42 -0.75 4.63 4.34 2nogA1 ASP 805 HB2 0.01 0.00 0.18 -0.04 2.71 2.86 2nogA1 ASP 805 HB3 0.01 -0.07 0.06 -0.04 2.70 2.65 2nogA1 GLU 806 H 0.03 0.56 -0.31 -0.55 8.60 8.33 2nogA1 GLU 806 HA 0.03 0.09 0.69 -0.75 4.29 4.35 2nogA1 GLU 806 HB2 0.03 0.04 -0.01 -0.04 2.09 2.11 2nogA1 GLU 806 HB3 0.02 -0.11 0.13 -0.04 1.99 1.99 2nogA1 GLU 806 HG2 0.02 -0.06 -0.04 -0.04 2.34 2.21 2nogA1 GLU 806 HG3 0.02 0.20 0.03 -0.04 2.34 2.55 2nogA1 ALA 807 H 0.07 0.46 -0.49 -0.55 8.40 7.89 2nogA1 ALA 807 HA 0.08 -0.06 0.45 -0.75 4.34 4.06 2nogA1 ALA 807 HB3 0.15 0.01 -0.03 -0.04 1.41 1.50 2nogA1 GLU 808 H 0.05 0.18 0.24 -0.55 8.60 8.53 2nogA1 GLU 808 HA -0.09 0.17 0.80 -0.75 4.29 4.42 2nogA1 PRO 809 HA -0.39 0.05 0.40 -0.51 4.44 3.99 2nogA1 PRO 809 HB2 -0.25 0.06 -0.05 -0.04 2.28 2.00 2nogA1 PRO 809 HB3 -0.36 0.00 0.11 -0.04 2.02 1.74 2nogA1 PRO 809 HG2 -0.38 0.02 0.05 -0.04 2.03 1.68 2nogA1 PRO 809 HG3 -1.81 0.07 0.06 -0.04 2.03 0.31 2nogA1 PRO 809 HD2 -0.29 0.06 0.13 -0.04 3.68 3.53 2nogA1 PRO 809 HD3 -0.53 0.21 0.23 -0.04 3.65 3.51 2nogA1 LEU 810 H -0.10 0.09 0.14 -0.55 8.37 7.95 2nogA1 LEU 810 HA -0.06 0.08 0.56 -0.75 4.35 4.18 2nogA1 LEU 810 HB2 -0.05 0.00 0.10 -0.04 1.64 1.65 2nogA1 LEU 810 HB3 -0.04 -0.07 -0.05 -0.04 1.64 1.44 2nogA1 LEU 810 HG -0.03 0.02 0.02 -0.04 1.64 1.62 2nogA1 LEU 810 HD13 -0.04 0.01 -0.09 -0.04 0.93 0.78 2nogA1 LEU 810 HD23 -0.03 0.02 0.02 -0.04 0.89 0.87 2nogA1 ASN 811 H -0.04 0.05 0.16 -0.55 8.53 8.16 2nogA1 ASN 811 HA -0.05 0.24 0.55 -0.75 4.76 4.75 2nogA1 ASN 811 HB2 -0.03 -0.10 0.21 -0.04 2.88 2.92 2nogA1 ASN 811 HB3 -0.04 0.18 0.12 -0.04 2.79 3.02 2nogA1 ASN 811 HD21 -0.02 0.02 0.05 -0.04 7.03 7.04 2nogA1 ASN 811 HD22 -0.02 0.14 0.06 -0.04 7.74 7.88 2nogA1 ASP 812 H -0.02 0.20 0.16 -0.55 8.40 8.19 2nogA1 ASP 812 HA -0.02 0.16 0.40 -0.75 4.63 4.41 2nogA1 ASP 812 HB2 -0.02 -0.03 0.11 -0.04 2.71 2.73 2nogA1 ASP 812 HB3 -0.02 0.06 0.05 -0.04 2.70 2.75 2nogA1 GLU 813 H -0.02 0.11 -0.06 -0.55 8.60 8.09 2nogA1 GLU 813 HA -0.01 0.13 0.43 -0.75 4.29 4.09 2nogA1 GLU 813 HB2 -0.01 -0.05 0.10 -0.04 2.09 2.08 2nogA1 GLU 813 HB3 -0.01 0.06 -0.01 -0.04 1.99 1.99 2nogA1 GLU 813 HG2 -0.01 0.05 0.04 -0.04 2.34 2.38 2nogA1 GLU 813 HG3 -0.01 -0.05 0.07 -0.04 2.34 2.31 2nogA1 GLU 814 H -0.02 0.08 -0.23 -0.55 8.60 7.88 2nogA1 GLU 814 HA -0.02 0.06 0.43 -0.75 4.29 4.00 2nogA1 GLU 814 HB2 -0.03 0.04 0.07 -0.04 2.09 2.13 2nogA1 GLU 814 HB3 -0.03 0.06 0.06 -0.04 1.99 2.05 2nogA1 GLU 814 HG2 -0.02 0.05 0.03 -0.04 2.34 2.37 2nogA1 GLU 814 HG3 -0.02 -0.11 0.06 -0.04 2.34 2.23 2nogA1 LEU 815 H -0.03 0.46 -0.34 -0.55 8.37 7.91 2nogA1 LEU 815 HA -0.03 0.04 0.45 -0.75 4.35 4.05 2nogA1 LEU 815 HB2 -0.02 0.06 0.13 -0.04 1.64 1.76 2nogA1 LEU 815 HB3 -0.02 -0.02 -0.01 -0.04 1.64 1.54 2nogA1 LEU 815 HG -0.04 0.07 -0.16 -0.04 1.64 1.48 2nogA1 LEU 815 HD13 -0.03 -0.02 -0.10 -0.04 0.93 0.74 2nogA1 LEU 815 HD23 -0.03 -0.02 0.01 -0.04 0.89 0.82 2nogA1 GLU 816 H -0.02 0.38 -0.31 -0.55 8.60 8.10 2nogA1 GLU 817 H -0.02 0.49 -0.01 -0.55 8.60 8.51 2nogA1 GLU 817 HA -0.01 0.03 0.42 -0.75 4.29 3.97 2nogA1 GLU 817 HB2 -0.01 0.05 0.12 -0.04 2.09 2.20 2nogA1 GLU 817 HB3 -0.02 0.07 0.16 -0.04 1.99 2.16 2nogA1 GLU 817 HG2 -0.01 -0.03 -0.13 -0.04 2.34 2.12 2nogA1 GLU 817 HG3 -0.01 -0.01 0.03 -0.04 2.34 2.32 2nogA1 LYS 818 H -0.03 0.65 -0.15 -0.55 8.42 8.33 2nogA1 LYS 818 HA -0.06 -0.03 0.37 -0.75 4.32 3.85 2nogA1 LYS 818 HB2 -0.05 0.02 0.11 -0.04 1.87 1.91 2nogA1 LYS 818 HB3 -0.05 0.10 0.12 -0.04 1.79 1.92 2nogA1 LYS 818 HG2 -0.08 0.02 -0.25 -0.04 1.46 1.11 2nogA1 LYS 818 HG3 -0.11 -0.06 0.02 -0.04 1.46 1.26 2nogA1 LYS 818 HD2 -0.10 -0.01 -0.04 -0.04 1.69 1.50 2nogA1 LYS 818 HD3 -0.07 -0.01 -0.05 -0.04 1.68 1.51 2nogA1 LYS 818 HE2 -0.05 -0.00 -0.00 -0.04 2.99 2.89 2nogA1 LYS 818 HE3 -0.06 0.01 -0.05 -0.04 2.99 2.85 2nogA1 GLU 819 H -0.03 0.41 -0.27 -0.55 8.60 8.16 2nogA1 GLU 819 HA -0.03 0.02 0.37 -0.75 4.29 3.90 2nogA1 LYS 820 H -0.02 0.38 -0.34 -0.55 8.42 7.90 2nogA1 LYS 820 HA 0.00 0.07 0.52 -0.75 4.32 4.16 2nogA1 LYS 820 HB2 -0.01 0.03 0.11 -0.04 1.87 1.96 2nogA1 LYS 820 HB3 -0.00 0.07 0.17 -0.04 1.79 1.99 2nogA1 LYS 820 HG2 0.00 -0.02 -0.19 -0.04 1.46 1.21 2nogA1 LYS 820 HG3 -0.00 -0.01 0.03 -0.04 1.46 1.44 2nogA1 LYS 820 HD2 -0.00 -0.01 -0.00 -0.04 1.69 1.63 2nogA1 LYS 820 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.61 2nogA1 LYS 820 HE2 -0.00 0.00 -0.03 -0.04 2.99 2.92 2nogA1 LYS 820 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.93 2nogA1 LEU 821 H -0.01 0.64 0.06 -0.55 8.37 8.52 2nogA1 LEU 821 HA 0.04 0.01 0.45 -0.75 4.35 4.09 2nogA1 LEU 821 HB2 -0.05 0.12 0.14 -0.04 1.64 1.81 2nogA1 LEU 821 HB3 0.00 -0.08 0.07 -0.04 1.64 1.59 2nogA1 LEU 821 HG -0.01 0.22 0.08 -0.04 1.64 1.89 2nogA1 LEU 821 HD13 -0.02 -0.05 -0.19 -0.04 0.93 0.63 2nogA1 LEU 821 HD23 0.02 -0.02 0.03 -0.04 0.89 0.88 2nogA1 LEU 822 H -0.02 0.50 -0.43 -0.55 8.37 7.88 2nogA1 LEU 822 HA -0.07 -0.01 0.39 -0.75 4.35 3.90 2nogA1 LEU 822 HB2 -0.04 0.18 0.09 -0.04 1.64 1.84 2nogA1 LEU 822 HB3 -0.04 -0.06 0.09 -0.04 1.64 1.59 2nogA1 LEU 822 HG -0.16 0.08 0.01 -0.04 1.64 1.53 2nogA1 LEU 822 HD13 -0.10 -0.02 -0.06 -0.04 0.93 0.71 2nogA1 LEU 822 HD23 -0.37 -0.02 -0.01 -0.04 0.89 0.44 2nogA1 THR 823 H 0.07 0.50 -0.56 -0.55 8.28 7.74 2nogA1 THR 823 HA 0.08 0.13 0.92 -0.75 4.39 4.77 2nogA1 THR 823 HB 0.01 -0.08 0.17 -0.04 4.32 4.38 2nogA1 THR 823 HG23 0.02 0.04 0.00 -0.04 1.22 1.24 2nogA1 GLN 824 H 0.11 0.39 -0.10 -0.55 8.47 8.33 2nogA1 GLN 824 HA -0.08 0.16 0.82 -0.75 4.36 4.50 2nogA1 GLN 824 HB2 0.06 0.05 0.25 -0.04 2.15 2.47 2nogA1 GLN 824 HB3 -0.01 -0.04 0.28 -0.04 2.02 2.21 2nogA1 GLN 824 HG2 -0.02 -0.00 0.02 -0.04 2.40 2.35 2nogA1 GLN 824 HG3 0.01 0.11 -0.06 -0.04 2.39 2.41 2nogA1 GLN 824 HE21 0.01 -0.06 0.03 -0.04 6.97 6.91 2nogA1 GLN 824 HE22 0.02 0.04 0.10 -0.04 7.69 7.81 2nogA1 GLY 825 H -0.22 0.13 -0.43 -0.55 8.43 7.37 2nogA1 GLY 825 HA2 -0.49 0.35 0.76 -0.51 4.01 4.11 2nogA1 GLY 825 HA3 -1.84 -0.06 0.13 -0.51 4.01 1.73 2nogA1 PHE 826 H -0.10 0.83 0.16 -0.55 8.34 8.68 2nogA1 PHE 826 HA 0.05 0.09 0.64 -0.75 4.62 4.64 2nogA1 PHE 826 HB2 0.00 0.04 0.25 -0.04 3.15 3.41 2nogA1 PHE 826 HB3 0.11 -0.11 0.14 -0.04 3.06 3.16 2nogA1 PHE 826 HD2 0.08 0.08 -0.06 -0.04 7.28 7.34 2nogA1 PHE 826 HE2 -0.01 -0.01 -0.11 -0.04 7.38 7.21 2nogA1 PHE 826 HZ -0.08 0.07 -0.12 -0.04 7.32 7.16 2nogA1 THR 827 H -0.03 0.60 -0.07 -0.55 8.28 8.23 2nogA1 THR 827 HA 0.21 0.05 0.33 -0.75 4.39 4.23 2nogA1 THR 827 HB 0.14 -0.01 0.04 -0.04 4.32 4.45 2nogA1 THR 827 HG23 0.22 0.04 0.06 -0.04 1.22 1.51 2nogA1 ASN 828 H 0.21 0.08 -0.24 -0.55 8.53 8.03 2nogA1 ASN 828 HA 0.09 0.19 0.67 -0.75 4.76 4.96 2nogA1 ASN 828 HB2 0.15 -0.02 0.04 -0.04 2.88 3.01 2nogA1 ASN 828 HB3 0.01 0.00 0.16 -0.04 2.79 2.93 2nogA1 ASN 828 HD21 0.04 0.01 -0.03 -0.04 7.03 7.00 2nogA1 ASN 828 HD22 0.04 0.02 0.01 -0.04 7.74 7.77 2nogA1 TRP 829 H 0.44 0.51 -0.49 -0.55 7.97 7.89 2nogA1 TRP 829 HA 0.01 0.08 0.85 -0.75 4.62 4.80 2nogA1 TRP 829 HB2 0.16 0.21 0.15 -0.04 3.23 3.71 2nogA1 TRP 829 HB3 0.01 -0.04 -0.06 -0.04 3.23 3.10 2nogA1 TRP 829 HD1 0.26 -0.10 -0.17 -0.04 7.22 7.18 2nogA1 TRP 829 HE1 0.13 -0.00 -0.08 -0.04 10.20 10.22 2nogA1 TRP 829 HE3 -0.48 -0.05 -0.17 -0.04 7.59 6.85 2nogA1 TRP 829 HZ2 -0.14 0.01 -0.25 -0.04 7.44 7.03 2nogA1 TRP 829 HZ3 -0.55 0.05 -0.24 -0.04 7.13 6.35 2nogA1 TRP 829 HH2 -0.37 0.02 -0.09 -0.04 7.19 6.71 2nogA1 ASN 830 H 0.01 0.07 0.12 -0.55 8.53 8.18 2nogA1 ASN 830 HA 0.30 0.35 0.92 -0.75 4.76 5.59 2nogA1 ASN 830 HB2 0.09 -0.06 0.18 -0.04 2.88 3.05 2nogA1 ASN 830 HB3 0.07 0.18 -0.01 -0.04 2.79 2.99 2nogA1 ASN 830 HD21 -0.04 0.02 0.02 -0.04 7.03 6.99 2nogA1 ASN 830 HD22 -0.00 0.11 0.02 -0.04 7.74 7.83 2nogA1 LYS 831 H 0.19 0.25 0.15 -0.55 8.42 8.45 2nogA1 LYS 831 HA -0.33 0.08 0.38 -0.75 4.32 3.69 2nogA1 LYS 831 HB2 0.07 0.02 0.10 -0.04 1.87 2.02 2nogA1 LYS 831 HB3 0.05 0.04 0.03 -0.04 1.79 1.87 2nogA1 LYS 831 HG2 0.37 -0.02 0.04 -0.04 1.46 1.82 2nogA1 LYS 831 HG3 0.28 0.02 0.10 -0.04 1.46 1.82 2nogA1 LYS 831 HD2 0.10 0.02 0.03 -0.04 1.69 1.80 2nogA1 LYS 831 HD3 0.12 0.00 0.02 -0.04 1.68 1.78 2nogA1 LYS 831 HE2 0.17 -0.04 0.01 -0.04 2.99 3.09 2nogA1 LYS 831 HE3 0.13 0.04 0.01 -0.04 2.99 3.13 2nogA1 ARG 832 H 0.01 0.11 -0.16 -0.55 8.46 7.87 2nogA1 ARG 832 HA -0.02 0.13 0.52 -0.75 4.34 4.22 2nogA1 ARG 832 HB2 -0.01 0.04 0.08 -0.04 1.90 1.97 2nogA1 ARG 832 HB3 -0.04 -0.01 0.04 -0.04 1.80 1.75 2nogA1 ARG 832 HG2 -0.04 -0.02 -0.13 -0.04 1.67 1.44 2nogA1 ARG 832 HG3 -0.02 0.03 0.05 -0.04 1.67 1.69 2nogA1 ARG 832 HD2 -0.04 -0.01 -0.04 -0.04 3.22 3.08 2nogA1 ARG 832 HD3 -0.03 0.05 -0.01 -0.04 3.22 3.19 2nogA1 ASP 833 H -0.06 0.07 -0.23 -0.55 8.40 7.63 2nogA1 ASP 833 HA -0.18 0.05 0.36 -0.75 4.63 4.10 2nogA1 ASP 833 HB2 -0.07 0.13 0.15 -0.04 2.71 2.88 2nogA1 ASP 833 HB3 -0.82 0.07 -0.04 -0.04 2.70 1.86 2nogA1 PHE 834 H 0.03 0.48 -0.16 -0.55 8.34 8.15 2nogA1 PHE 834 HA 0.00 0.05 0.36 -0.75 4.62 4.28 2nogA1 PHE 834 HB2 -0.79 0.05 -0.00 -0.04 3.15 2.36 2nogA1 PHE 834 HB3 -0.69 0.07 0.09 -0.04 3.06 2.49 2nogA1 PHE 834 HD2 -0.20 0.05 -0.06 -0.04 7.28 7.03 2nogA1 PHE 834 HE2 0.16 0.02 -0.04 -0.04 7.38 7.48 2nogA1 PHE 834 HZ 0.21 -0.00 -0.04 -0.04 7.32 7.44 2nogA1 ASN 835 H -0.03 0.55 -0.13 -0.55 8.53 8.37 2nogA1 ASN 835 HA -0.22 -0.00 0.42 -0.75 4.76 4.21 2nogA1 ASN 835 HB2 -0.03 0.05 0.19 -0.04 2.88 3.05 2nogA1 ASN 835 HB3 -0.04 -0.02 0.03 -0.04 2.79 2.73 2nogA1 ASN 835 HD21 0.04 -0.06 -0.02 -0.04 7.03 6.94 2nogA1 ASN 835 HD22 0.01 -0.04 -0.04 -0.04 7.74 7.63 2nogA1 GLN 836 H -0.04 0.61 -0.15 -0.55 8.47 8.34 2nogA1 GLN 836 HA -0.03 0.01 0.42 -0.75 4.36 4.00 2nogA1 GLN 836 HB2 -0.03 0.02 0.18 -0.04 2.15 2.28 2nogA1 GLN 836 HB3 -0.01 0.16 0.01 -0.04 2.02 2.15 2nogA1 GLN 836 HG2 -0.02 -0.04 0.08 -0.04 2.40 2.38 2nogA1 GLN 836 HG3 -0.03 0.15 0.14 -0.04 2.39 2.60 2nogA1 GLN 836 HE21 -0.03 -0.06 0.06 -0.04 6.97 6.90 2nogA1 GLN 836 HE22 -0.02 -0.00 0.05 -0.04 7.69 7.68 2nogA1 PHE 837 H 0.09 0.56 -0.18 -0.55 8.34 8.26 2nogA1 PHE 837 HA -0.02 0.04 0.37 -0.75 4.62 4.26 2nogA1 PHE 837 HB2 0.17 0.02 0.06 -0.04 3.15 3.36 2nogA1 PHE 837 HB3 -0.22 0.12 0.19 -0.04 3.06 3.10 2nogA1 PHE 837 HD2 -0.25 0.01 -0.08 -0.04 7.28 6.92 2nogA1 PHE 837 HE2 -0.94 -0.00 -0.07 -0.04 7.38 6.33 2nogA1 PHE 837 HZ -0.16 0.00 -0.03 -0.04 7.32 7.09 2nogA1 ILE 838 H -0.29 0.61 -0.07 -0.55 8.25 7.95 2nogA1 ILE 838 HA -0.45 -0.01 0.36 -0.75 4.18 3.32 2nogA1 ILE 838 HB -0.31 0.11 0.16 -0.04 1.89 1.82 2nogA1 ILE 838 HG12 -1.10 0.27 0.09 -0.04 1.49 0.70 2nogA1 ILE 838 HG13 -0.76 -0.08 -0.02 -0.04 1.21 0.32 2nogA1 ILE 838 HG23 -0.13 -0.02 -0.12 -0.04 0.93 0.63 2nogA1 ILE 838 HD13 -0.36 -0.02 -0.04 -0.04 0.88 0.42 2nogA1 LYS 839 H -0.13 0.59 -0.09 -0.55 8.42 8.24 2nogA1 LYS 839 HA -0.07 0.01 0.46 -0.75 4.32 3.96 2nogA1 LYS 839 HB2 -0.03 0.10 0.09 -0.04 1.87 1.99 2nogA1 LYS 839 HB3 -0.03 -0.04 0.06 -0.04 1.79 1.74 2nogA1 LYS 839 HG2 -0.08 0.43 0.14 -0.04 1.46 1.91 2nogA1 LYS 839 HG3 -0.04 -0.05 -0.00 -0.04 1.46 1.33 2nogA1 LYS 839 HD2 -0.04 -0.00 0.01 -0.04 1.69 1.62 2nogA1 LYS 839 HD3 -0.06 -0.05 -0.07 -0.04 1.68 1.46 2nogA1 LYS 839 HE2 -0.06 0.01 0.02 -0.04 2.99 2.91 2nogA1 LYS 839 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.90 2nogA1 ALA 840 H -0.07 0.58 -0.27 -0.55 8.40 8.09 2nogA1 ALA 840 HA 0.20 0.01 0.43 -0.75 4.34 4.23 2nogA1 ALA 840 HB3 0.06 0.01 0.08 -0.04 1.41 1.52 2nogA1 ASN 841 H -0.22 0.55 -0.18 -0.55 8.53 8.14 2nogA1 ASN 841 HA 0.01 0.11 0.24 -0.75 4.76 4.36 2nogA1 ASN 841 HB2 -0.26 0.17 0.13 -0.04 2.88 2.88 2nogA1 ASN 841 HB3 0.06 -0.09 -0.11 -0.04 2.79 2.61 2nogA1 ASN 841 HD21 -1.53 -0.08 -0.07 -0.04 7.03 5.31 2nogA1 ASN 841 HD22 -1.02 0.56 0.04 -0.04 7.74 7.28 2nogA1 GLU 842 H -0.05 0.41 -0.23 -0.55 8.60 8.19 2nogA1 GLU 842 HA 0.01 0.00 0.52 -0.75 4.29 4.07 2nogA1 GLU 842 HB2 -0.03 0.10 0.14 -0.04 2.09 2.25 2nogA1 GLU 842 HB3 -0.04 0.08 0.04 -0.04 1.99 2.03 2nogA1 GLU 842 HG2 0.00 -0.07 0.06 -0.04 2.34 2.30 2nogA1 GLU 842 HG3 -0.01 -0.08 -0.22 -0.04 2.34 1.99 2nogA1 LYS 843 H -0.01 0.43 -0.19 -0.55 8.42 8.10 2nogA1 LYS 843 HA -0.20 0.05 0.48 -0.75 4.32 3.89 2nogA1 LYS 843 HB2 -0.12 -0.01 0.09 -0.04 1.87 1.79 2nogA1 LYS 843 HB3 0.01 0.02 0.14 -0.04 1.79 1.92 2nogA1 LYS 843 HG2 -1.63 0.00 -0.21 -0.04 1.46 -0.42 2nogA1 LYS 843 HG3 -0.54 -0.03 0.05 -0.04 1.46 0.90 2nogA1 LYS 843 HD2 -0.10 -0.02 -0.02 -0.04 1.69 1.50 2nogA1 LYS 843 HD3 0.19 0.00 -0.05 -0.04 1.68 1.78 2nogA1 LYS 843 HE2 -0.59 -0.01 -0.04 -0.04 2.99 2.32 2nogA1 LYS 843 HE3 -0.33 -0.01 -0.01 -0.04 2.99 2.60 2nogA1 TRP 844 H 0.22 0.55 -0.11 -0.55 7.97 8.08 2nogA1 TRP 844 HA -0.01 0.25 1.08 -0.75 4.62 5.18 2nogA1 TRP 844 HB2 -0.02 0.09 0.00 -0.04 3.23 3.27 2nogA1 TRP 844 HB3 -0.01 -0.13 0.15 -0.04 3.23 3.20 2nogA1 TRP 844 HD1 -0.03 0.13 -0.04 -0.04 7.22 7.24 2nogA1 TRP 844 HE1 -0.02 -0.00 -0.07 -0.04 10.20 10.07 2nogA1 TRP 844 HE3 -0.01 -0.00 0.05 -0.04 7.59 7.58 2nogA1 TRP 844 HZ2 -0.01 -0.01 -0.03 -0.04 7.44 7.35 2nogA1 TRP 844 HZ3 -0.00 -0.02 0.01 -0.04 7.13 7.07 2nogA1 TRP 844 HH2 -0.01 -0.02 -0.01 -0.04 7.19 7.11 2nogA1 GLY 845 H 0.11 0.48 -0.08 -0.55 8.43 8.40 2nogA1 GLY 845 HA2 0.05 0.05 0.41 -0.51 4.01 4.01 2nogA1 GLY 845 HA3 0.07 0.10 0.77 -0.51 4.01 4.44 2nogA1 ARG 846 H 0.01 0.16 0.14 -0.55 8.46 8.21 2nogA1 ARG 846 HA 0.13 0.14 0.38 -0.75 4.34 4.24 2nogA1 ARG 846 HB2 0.16 0.02 0.08 -0.04 1.90 2.11 2nogA1 ARG 846 HB3 0.08 0.02 0.09 -0.04 1.80 1.94 2nogA1 ARG 846 HG2 -0.19 -0.06 0.05 -0.04 1.67 1.42 2nogA1 ARG 846 HG3 -0.30 0.02 -0.24 -0.04 1.67 1.11 2nogA1 ARG 846 HD2 -0.66 0.01 -0.03 -0.04 3.22 2.50 2nogA1 ARG 846 HD3 -1.85 0.01 -0.02 -0.04 3.22 1.32 2nogA1 ASP 847 H 0.00 0.09 -0.25 -0.55 8.40 7.70 2nogA1 ASP 847 HA 0.01 0.18 0.66 -0.75 4.63 4.73 2nogA1 ASP 847 HB2 -0.01 0.04 0.01 -0.04 2.71 2.72 2nogA1 ASP 847 HB3 -0.01 -0.01 0.07 -0.04 2.70 2.72 2nogA1 ASP 848 H 0.06 0.32 -0.37 -0.55 8.40 7.86 2nogA1 ASP 848 HA 0.00 0.07 0.56 -0.75 4.63 4.51 2nogA1 ASP 848 HB2 0.10 0.18 0.10 -0.04 2.71 3.04 2nogA1 ASP 848 HB3 0.06 0.06 0.12 -0.04 2.70 2.91 2nogA1 ILE 849 H 0.02 0.57 -0.01 -0.55 8.25 8.27 2nogA1 ILE 849 HA 0.06 0.09 0.24 -0.75 4.18 3.81 2nogA1 ILE 849 HB 0.03 -0.02 0.08 -0.04 1.89 1.94 2nogA1 ILE 849 HG12 0.06 0.19 0.03 -0.04 1.49 1.73 2nogA1 ILE 849 HG13 0.07 -0.01 0.02 -0.04 1.21 1.25 2nogA1 ILE 849 HG23 0.07 -0.01 -0.10 -0.04 0.93 0.85 2nogA1 ILE 849 HD13 0.16 0.00 -0.09 -0.04 0.88 0.90 2nogA1 GLU 850 H -0.06 0.12 -0.22 -0.55 8.60 7.90 2nogA1 GLU 850 HA -0.07 0.06 0.39 -0.75 4.29 3.91 2nogA1 GLU 850 HB2 -0.15 0.01 0.03 -0.04 2.09 1.94 2nogA1 GLU 850 HB3 -0.11 0.05 0.02 -0.04 1.99 1.90 2nogA1 GLU 850 HG2 -0.05 0.05 0.02 -0.04 2.34 2.32 2nogA1 GLU 850 HG3 -0.04 -0.04 0.04 -0.04 2.34 2.26 2nogA1 ASN 851 H -0.30 0.18 -0.19 -0.55 8.53 7.66 2nogA1 ASN 851 HA -0.58 0.08 0.54 -0.75 4.76 4.05 2nogA1 ASN 851 HB2 -0.89 0.11 0.07 -0.04 2.88 2.13 2nogA1 ASN 851 HB3 -2.81 0.04 -0.01 -0.04 2.79 -0.03 2nogA1 ASN 851 HD21 -0.33 0.00 0.01 -0.04 7.03 6.66 2nogA1 ASN 851 HD22 -0.31 0.07 0.04 -0.04 7.74 7.50 2nogA1 ILE 852 H -0.17 0.47 -0.14 -0.55 8.25 7.86 2nogA1 ILE 852 HA -0.03 0.05 0.37 -0.75 4.18 3.82 2nogA1 ILE 852 HB 0.07 -0.02 -0.00 -0.04 1.89 1.89 2nogA1 ILE 852 HG12 0.02 -0.04 -0.32 -0.04 1.49 1.11 2nogA1 ILE 852 HG13 -0.00 0.16 -0.13 -0.04 1.21 1.19 2nogA1 ILE 852 HG23 0.17 -0.01 -0.17 -0.04 0.93 0.89 2nogA1 ILE 852 HD13 0.06 0.03 -0.22 -0.04 0.88 0.70 2nogA1 ALA 853 H -0.03 0.55 -0.21 -0.55 8.40 8.16 2nogA1 ALA 853 HA 0.04 0.03 0.30 -0.75 4.34 3.95 2nogA1 ALA 853 HB3 0.00 -0.00 -0.03 -0.04 1.41 1.34 2nogA1 ARG 854 H -0.12 0.29 -0.28 -0.55 8.46 7.80 2nogA1 ARG 854 HA -0.06 0.03 0.34 -0.75 4.34 3.90 2nogA1 ARG 854 HB2 -0.15 0.07 0.15 -0.04 1.90 1.94 2nogA1 ARG 854 HB3 -0.17 0.07 0.07 -0.04 1.80 1.73 2nogA1 ARG 854 HG2 -0.04 0.00 -0.05 -0.04 1.67 1.54 2nogA1 ARG 854 HG3 -0.06 -0.04 0.04 -0.04 1.67 1.56 2nogA1 ARG 854 HD2 -0.04 -0.04 -0.02 -0.04 3.22 3.08 2nogA1 ARG 854 HD3 -0.11 -0.03 -0.01 -0.04 3.22 3.02 2nogA1 GLU 855 H -0.06 0.41 -0.35 -0.55 8.60 8.05 2nogA1 GLU 855 HA 0.01 0.06 0.56 -0.75 4.29 4.17 2nogA1 GLU 855 HB2 0.06 0.17 0.12 -0.04 2.09 2.40 2nogA1 GLU 855 HB3 0.07 -0.03 -0.01 -0.04 1.99 1.98 2nogA1 GLU 855 HG2 0.09 -0.06 0.07 -0.04 2.34 2.40 2nogA1 GLU 855 HG3 0.13 -0.02 -0.03 -0.04 2.34 2.38 2nogA1 VAL 856 H -0.01 0.41 -0.45 -0.55 8.24 7.63 2nogA1 VAL 856 HA -0.04 0.02 0.75 -0.75 4.13 4.10 2nogA1 VAL 856 HB -0.04 0.11 0.18 -0.04 2.12 2.32 2nogA1 VAL 856 HG13 -0.28 -0.07 -0.05 -0.04 0.97 0.53 2nogA1 VAL 856 HG23 0.14 0.08 -0.15 -0.04 0.95 0.98 2nogA1 GLU 857 H -0.05 0.26 -0.08 -0.55 8.60 8.18 2nogA1 GLU 857 HA -0.05 0.16 0.26 -0.75 4.29 3.90 2nogA1 GLU 857 HB2 -0.07 -0.11 0.07 -0.04 2.09 1.94 2nogA1 GLU 857 HB3 -0.05 -0.00 0.02 -0.04 1.99 1.91 2nogA1 GLU 857 HG2 -0.03 0.06 0.04 -0.04 2.34 2.38 2nogA1 GLU 857 HG3 -0.03 0.12 0.08 -0.04 2.34 2.47 2nogA1 GLY 858 H -0.16 -0.02 -0.28 -0.55 8.43 7.42 2nogA1 GLY 858 HA2 -0.11 0.18 0.65 -0.51 4.01 4.22 2nogA1 GLY 858 HA3 -0.18 -0.08 0.33 -0.51 4.01 3.57 2nogA1 LYS 859 H -0.16 0.78 -0.19 -0.55 8.42 8.29 2nogA1 LYS 859 HA -0.17 0.08 0.93 -0.75 4.32 4.40 2nogA1 LYS 859 HB2 -0.25 0.08 0.00 -0.04 1.87 1.67 2nogA1 LYS 859 HB3 -0.16 -0.08 -0.05 -0.04 1.79 1.47 2nogA1 LYS 859 HG2 -0.74 -0.15 -0.45 -0.04 1.46 0.07 2nogA1 LYS 859 HG3 -1.73 -0.03 -0.14 -0.04 1.46 -0.48 2nogA1 LYS 859 HD2 -0.68 -0.07 -0.07 -0.04 1.69 0.83 2nogA1 LYS 859 HD3 -0.37 0.14 0.13 -0.04 1.68 1.54 2nogA1 LYS 859 HE2 -0.60 -0.02 -0.05 -0.04 2.99 2.28 2nogA1 LYS 859 HE3 -1.64 -0.16 -0.04 -0.04 2.99 1.12 2nogA1 THR 860 H -0.02 0.03 0.15 -0.55 8.28 7.89 2nogA1 THR 860 HA -0.01 0.29 0.56 -0.75 4.39 4.47 2nogA1 THR 860 HB 0.01 0.04 0.18 -0.04 4.32 4.50 2nogA1 THR 860 HG23 -0.01 0.04 0.02 -0.04 1.22 1.24 2nogA1 PRO 861 HA 0.06 0.14 0.45 -0.51 4.44 4.59 2nogA1 PRO 861 HB2 0.03 0.00 0.04 -0.04 2.28 2.31 2nogA1 PRO 861 HB3 0.02 0.04 0.02 -0.04 2.02 2.07 2nogA1 PRO 861 HG2 -0.00 0.06 0.07 -0.04 2.03 2.12 2nogA1 PRO 861 HG3 -0.01 0.13 0.06 -0.04 2.03 2.17 2nogA1 PRO 861 HD2 0.01 0.06 0.22 -0.04 3.68 3.93 2nogA1 PRO 861 HD3 -0.00 0.23 0.21 -0.04 3.65 4.05 2nogA1 GLU 862 H 0.05 0.15 -0.14 -0.55 8.60 8.12 2nogA1 GLU 862 HA 0.08 0.10 0.40 -0.75 4.29 4.12 2nogA1 GLU 862 HB2 0.06 -0.03 0.05 -0.04 2.09 2.13 2nogA1 GLU 862 HB3 0.07 0.06 -0.00 -0.04 1.99 2.08 2nogA1 GLU 862 HG2 0.04 0.06 0.02 -0.04 2.34 2.42 2nogA1 GLU 862 HG3 0.04 0.04 0.02 -0.04 2.34 2.40 2nogA1 GLU 863 H 0.11 0.07 -0.25 -0.55 8.60 7.98 2nogA1 GLU 863 HA 0.25 0.08 0.43 -0.75 4.29 4.30 2nogA1 GLU 863 HB2 0.12 0.07 0.09 -0.04 2.09 2.33 2nogA1 GLU 863 HB3 0.32 0.05 0.02 -0.04 1.99 2.33 2nogA1 GLU 863 HG2 0.15 0.06 0.04 -0.04 2.34 2.55 2nogA1 GLU 863 HG3 0.09 -0.10 0.06 -0.04 2.34 2.35 2nogA1 VAL 864 H 0.19 0.41 -0.35 -0.55 8.24 7.93 2nogA1 VAL 864 HA 0.45 0.03 0.36 -0.75 4.13 4.21 2nogA1 VAL 864 HB 0.18 0.10 0.10 -0.04 2.12 2.46 2nogA1 VAL 864 HG13 0.36 -0.02 -0.15 -0.04 0.97 1.12 2nogA1 VAL 864 HG23 0.17 0.10 -0.12 -0.04 0.95 1.06 2nogA1 ILE 865 H 0.16 0.47 -0.15 -0.55 8.25 8.19 2nogA1 ILE 865 HA 0.16 0.04 0.43 -0.75 4.18 4.06 2nogA1 ILE 865 HB 0.11 0.10 0.17 -0.04 1.89 2.23 2nogA1 ILE 865 HG12 0.10 -0.02 0.04 -0.04 1.49 1.57 2nogA1 ILE 865 HG13 0.10 0.11 0.07 -0.04 1.21 1.45 2nogA1 ILE 865 HG23 0.09 -0.00 -0.14 -0.04 0.93 0.83 2nogA1 ILE 865 HD13 0.06 -0.02 -0.02 -0.04 0.88 0.85 2nogA1 GLU 866 H 0.17 0.42 -0.16 -0.55 8.60 8.48 2nogA1 GLU 866 HA 0.12 0.03 0.38 -0.75 4.29 4.07 2nogA1 TYR 867 H 0.16 0.48 -0.20 -0.55 8.29 8.18 2nogA1 TYR 867 HA -0.99 0.05 0.42 -0.75 4.56 3.29 2nogA1 TYR 867 HB2 -0.93 0.04 0.08 -0.04 3.06 2.21 2nogA1 TYR 867 HB3 -0.68 0.06 0.11 -0.04 2.98 2.42 2nogA1 TYR 867 HD2 -2.30 0.02 -0.10 -0.04 7.15 4.73 2nogA1 TYR 867 HE2 -0.87 0.07 0.01 -0.04 6.85 6.02 2nogA1 SER 868 H 0.02 0.75 -0.05 -0.55 8.46 8.63 2nogA1 SER 868 HA 0.02 -0.05 0.40 -0.75 4.49 4.11 2nogA1 SER 868 HB2 0.36 0.12 0.14 -0.04 3.95 4.54 2nogA1 SER 868 HB3 0.26 0.05 0.15 -0.04 3.93 4.34 2nogA1 ALA 869 H 0.05 0.61 -0.28 -0.55 8.40 8.23 2nogA1 ALA 869 HA 0.14 -0.00 0.34 -0.75 4.34 4.07 2nogA1 ALA 869 HB3 0.05 0.03 0.07 -0.04 1.41 1.52 2nogA1 VAL 870 H -0.23 0.37 -0.28 -0.55 8.24 7.55 2nogA1 VAL 870 HA -0.21 0.09 0.64 -0.75 4.13 3.89 2nogA1 VAL 870 HB -0.47 0.09 0.16 -0.04 2.12 1.86 2nogA1 VAL 870 HG13 -0.58 -0.01 -0.11 -0.04 0.97 0.23 2nogA1 VAL 870 HG23 0.08 0.02 0.02 -0.04 0.95 1.03 2nogA1 PHE 871 H -0.56 0.73 0.06 -0.55 8.34 8.02 2nogA1 PHE 871 HA -0.79 -0.02 0.30 -0.75 4.62 3.35 2nogA1 PHE 871 HB2 -0.96 0.04 0.05 -0.04 3.15 2.24 2nogA1 PHE 871 HB3 -0.60 0.10 0.16 -0.04 3.06 2.68 2nogA1 PHE 871 HD2 -0.90 0.05 -0.08 -0.04 7.28 6.31 2nogA1 PHE 871 HE2 -0.63 -0.02 -0.05 -0.04 7.38 6.64 2nogA1 PHE 871 HZ -0.15 -0.02 -0.06 -0.04 7.32 7.05 2nogA1 TRP 872 H 0.02 0.63 -0.18 -0.55 7.97 7.89 2nogA1 TRP 872 HA -0.18 0.01 0.52 -0.75 4.62 4.22 2nogA1 TRP 872 HB2 0.01 0.12 0.03 -0.04 3.23 3.35 2nogA1 TRP 872 HB3 -0.00 -0.04 0.07 -0.04 3.23 3.22 2nogA1 TRP 872 HD1 0.17 0.14 -0.05 -0.04 7.22 7.44 2nogA1 TRP 872 HE1 0.24 0.01 -0.00 -0.04 10.20 10.41 2nogA1 TRP 872 HE3 0.01 0.01 0.03 -0.04 7.59 7.60 2nogA1 TRP 872 HZ2 0.08 -0.02 -0.03 -0.04 7.44 7.44 2nogA1 TRP 872 HZ3 0.09 -0.01 -0.03 -0.04 7.13 7.14 2nogA1 TRP 872 HH2 0.14 -0.01 -0.04 -0.04 7.19 7.24 2nogA1 GLU 873 H -0.16 0.33 -0.58 -0.55 8.60 7.64 2nogA1 GLU 873 HA -0.03 0.06 0.67 -0.75 4.29 4.24 2nogA1 ARG 874 H -0.46 0.51 0.01 -0.55 8.46 7.97 2nogA1 ARG 874 HA -0.15 0.16 0.83 -0.75 4.34 4.43 2nogA1 ARG 874 HB2 -0.10 -0.10 0.23 -0.04 1.90 1.88 2nogA1 ARG 874 HB3 -0.12 0.09 -0.02 -0.04 1.80 1.70 2nogA1 ARG 874 HG2 -0.30 0.02 -0.10 -0.04 1.67 1.25 2nogA1 ARG 874 HG3 -0.68 0.04 -0.04 -0.04 1.67 0.95 2nogA1 ARG 874 HD2 -0.01 -0.04 0.01 -0.04 3.22 3.14 2nogA1 ARG 874 HD3 -0.06 -0.02 -0.01 -0.04 3.22 3.09 2nogA1 CYS 875 H -0.41 0.44 0.02 -0.55 8.50 8.01 2nogA1 CYS 875 HA -0.08 0.02 0.55 -0.75 4.58 4.31 2nogA1 CYS 875 HB2 -0.69 -0.13 0.12 -0.04 2.97 2.23 2nogA1 CYS 875 HB3 -1.79 0.23 0.18 -0.04 2.97 1.55 2nogA1 ASN 876 H -0.11 0.08 -0.67 -0.55 8.53 7.28 2nogA1 ASN 876 HA -0.03 0.05 0.37 -0.75 4.76 4.40 2nogA1 ASN 876 HB2 -0.01 0.01 0.05 -0.04 2.88 2.88 2nogA1 ASN 876 HB3 -0.03 0.01 0.02 -0.04 2.79 2.75 2nogA1 ASN 876 HD21 -0.02 0.01 -0.09 -0.04 7.03 6.89 2nogA1 ASN 876 HD22 -0.01 0.01 -0.44 -0.04 7.74 7.25 2nogA1 GLU 877 H 0.02 0.40 -0.43 -0.55 8.60 8.04 2nogA1 GLU 877 HA -0.01 0.11 0.54 -0.75 4.29 4.19 2nogA1 GLU 877 HB2 0.10 0.02 -0.01 -0.04 2.09 2.16 2nogA1 GLU 877 HB3 0.00 -0.05 0.09 -0.04 1.99 1.99 2nogA1 GLU 877 HG2 0.01 -0.05 -0.02 -0.04 2.34 2.24 2nogA1 GLU 877 HG3 0.02 0.26 0.14 -0.04 2.34 2.72 2nogA1 LEU 878 H 0.04 0.33 -0.33 -0.55 8.37 7.86 2nogA1 LEU 878 HA -0.01 0.01 0.48 -0.75 4.35 4.07 2nogA1 LEU 878 HB2 0.10 0.05 0.04 -0.04 1.64 1.79 2nogA1 LEU 878 HB3 0.08 -0.12 -0.01 -0.04 1.64 1.55 2nogA1 LEU 878 HG 0.13 0.09 0.11 -0.04 1.64 1.92 2nogA1 LEU 878 HD13 0.37 -0.01 -0.00 -0.04 0.93 1.25 2nogA1 LEU 878 HD23 -0.17 -0.02 -0.26 -0.04 0.89 0.40 2nogA1 GLN 879 H 0.00 0.07 0.15 -0.55 8.47 8.15 2nogA1 ASP 880 H 0.07 0.08 -0.08 -0.55 8.40 7.93 2nogA1 ASP 880 HA 0.04 0.24 0.83 -0.75 4.63 4.99 2nogA1 ILE 881 H 0.06 0.56 -0.45 -0.55 8.25 7.87 2nogA1 ILE 881 HA 0.11 -0.01 0.29 -0.75 4.18 3.81 2nogA1 ILE 881 HB 0.03 -0.04 -0.10 -0.04 1.89 1.74 2nogA1 ILE 881 HG12 0.03 0.31 0.05 -0.04 1.49 1.84 2nogA1 ILE 881 HG13 0.03 -0.28 0.07 -0.04 1.21 0.98 2nogA1 ILE 881 HG23 0.05 0.15 0.07 -0.04 0.93 1.16 2nogA1 ILE 881 HD13 0.01 -0.02 0.02 -0.04 0.88 0.84 2nogA1 GLU 882 H 0.04 0.22 -0.07 -0.55 8.60 8.25 2nogA1 GLU 882 HA 0.05 0.08 0.37 -0.75 4.29 4.04 2nogA1 GLU 882 HB2 0.03 -0.05 0.08 -0.04 2.09 2.12 2nogA1 GLU 882 HB3 0.03 0.04 0.01 -0.04 1.99 2.03 2nogA1 GLU 882 HG2 0.03 0.02 0.08 -0.04 2.34 2.43 2nogA1 GLU 882 HG3 0.02 0.05 0.04 -0.04 2.34 2.40 2nogA1 LYS 883 H 0.04 0.12 -0.24 -0.55 8.42 7.79 2nogA1 LYS 883 HA 0.04 0.05 0.37 -0.75 4.32 4.03 2nogA1 LYS 883 HB2 0.03 -0.01 0.09 -0.04 1.87 1.94 2nogA1 LYS 883 HB3 0.05 0.14 0.13 -0.04 1.79 2.06 2nogA1 LYS 883 HG2 0.04 0.01 -0.20 -0.04 1.46 1.26 2nogA1 LYS 883 HG3 0.03 -0.00 0.01 -0.04 1.46 1.46 2nogA1 LYS 883 HD2 0.03 0.00 0.01 -0.04 1.69 1.69 2nogA1 LYS 883 HD3 0.04 -0.00 0.01 -0.04 1.68 1.68 2nogA1 LYS 883 HE2 0.03 -0.00 -0.04 -0.04 2.99 2.94 2nogA1 LYS 883 HE3 0.02 0.01 -0.02 -0.04 2.99 2.96 2nogA1 THR 884 H 0.07 0.49 -0.07 -0.55 8.28 8.23 2nogA1 THR 884 HA 0.06 0.00 0.36 -0.75 4.39 4.06 2nogA1 THR 884 HB 0.13 0.05 0.13 -0.04 4.32 4.58 2nogA1 THR 884 HG23 0.12 -0.01 -0.12 -0.04 1.22 1.16 2nogA1 MET 885 H 0.09 1.01 -0.04 -0.55 8.47 8.98 2nogA1 MET 885 HA 0.16 -0.01 0.48 -0.75 4.52 4.40 2nogA1 MET 885 HB2 0.09 0.10 0.09 -0.04 2.15 2.39 2nogA1 MET 885 HB3 0.15 -0.05 0.01 -0.04 2.03 2.09 2nogA1 MET 885 HG2 0.15 -0.05 -0.02 -0.04 2.63 2.67 2nogA1 MET 885 HG3 0.09 0.13 -0.00 -0.04 2.56 2.73 2nogA1 MET 885 HE3 0.04 0.01 -0.30 -0.04 2.10 1.81 2nogA1 ALA 886 H 0.06 0.63 -0.09 -0.55 8.40 8.45 2nogA1 ALA 886 HA 0.05 0.01 0.43 -0.75 4.34 4.08 2nogA1 ALA 886 HB3 0.04 0.03 0.11 -0.04 1.41 1.54 2nogA1 GLN 887 H 0.05 0.54 -0.13 -0.55 8.47 8.38 2nogA1 GLN 887 HA 0.02 0.03 0.41 -0.75 4.36 4.07 2nogA1 ILE 888 H 0.07 0.44 -0.17 -0.55 8.25 8.04 2nogA1 ILE 888 HA 0.04 0.02 0.46 -0.75 4.18 3.95 2nogA1 ILE 888 HB 0.19 0.10 0.16 -0.04 1.89 2.30 2nogA1 ILE 888 HG12 0.03 -0.01 0.02 -0.04 1.49 1.49 2nogA1 ILE 888 HG13 0.06 0.26 0.12 -0.04 1.21 1.61 2nogA1 ILE 888 HG23 0.23 -0.02 -0.20 -0.04 0.93 0.90 2nogA1 ILE 888 HD13 0.10 -0.04 -0.05 -0.04 0.88 0.85 2nogA1 GLU 889 H 0.08 0.73 -0.05 -0.55 8.60 8.81 2nogA1 GLU 889 HA 0.05 -0.02 0.42 -0.75 4.29 3.98 2nogA1 ARG 890 H 0.03 0.27 -0.68 -0.55 8.46 7.53 2nogA1 ARG 890 HA 0.01 0.04 0.58 -0.75 4.34 4.22 2nogA1 ARG 890 HB2 0.01 0.07 0.11 -0.04 1.90 2.05 2nogA1 ARG 890 HB3 0.01 0.25 0.23 -0.04 1.80 2.25 2nogA1 ARG 890 HG2 -0.01 0.00 -0.10 -0.04 1.67 1.52 2nogA1 ARG 890 HG3 -0.00 -0.06 0.06 -0.04 1.67 1.63 2nogA1 ARG 890 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.16 2nogA1 ARG 890 HD3 -0.00 -0.03 -0.01 -0.04 3.22 3.13 2nogA1 GLY 891 H 0.01 0.42 0.08 -0.55 8.43 8.39 2nogA1 GLY 891 HA2 -0.03 0.00 0.56 -0.51 4.01 4.03 2nogA1 GLY 891 HA3 -0.02 0.21 0.49 -0.51 4.01 4.18 2nogA1 GLU 892 H 0.01 0.56 -0.06 -0.55 8.60 8.57 2nogA1 GLU 892 HA 0.00 0.05 0.39 -0.75 4.29 3.98 2nogA1 GLU 892 HB2 0.01 0.09 0.04 -0.04 2.09 2.19 2nogA1 GLU 892 HB3 -0.00 -0.09 0.10 -0.04 1.99 1.96 2nogA1 GLU 892 HG2 0.03 -0.06 0.10 -0.04 2.34 2.36 2nogA1 GLU 892 HG3 0.04 0.48 0.14 -0.04 2.34 2.96 2nogA1 ALA 893 H -0.00 0.12 -0.90 -0.55 8.40 7.08 2nogA1 ARG 894 H -0.02 0.52 0.04 -0.55 8.46 8.45 2nogA1 ILE 895 H -0.03 0.32 -0.40 -0.55 8.25 7.60 2nogA1 ILE 895 HA -0.04 0.03 0.39 -0.75 4.18 3.81 2nogA1 ILE 895 HB -0.01 0.02 0.01 -0.04 1.89 1.88 2nogA1 ILE 895 HG12 -0.07 -0.04 -0.01 -0.04 1.49 1.33 2nogA1 ILE 895 HG13 -0.05 0.37 0.08 -0.04 1.21 1.57 2nogA1 ILE 895 HG23 0.01 -0.04 -0.12 -0.04 0.93 0.73 2nogA1 ILE 895 HD13 -0.01 -0.01 -0.35 -0.04 0.88 0.47 2nogA1 GLN 896 H -0.01 0.26 -0.42 -0.55 8.47 7.76