============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 2 0.840 -5.164 7.716 29.577 -99.200 -91.000 HIS 12 0.900 12.206 12.163 13.396 -99.200 -91.000 HIS 13 0.900 8.166 16.267 15.121 -99.200 -91.000 PHE 26 1.000 -3.454 17.112 26.606 -99.200 -91.000 HIS 44 0.900 17.887 5.748 13.992 -99.200 -91.000 TYR 53 0.840 10.893 14.505 28.030 -99.200 -91.000 PHE 58 1.000 11.345 7.350 37.828 -99.200 -91.000 TYR 64 0.840 -0.052 15.238 35.924 -99.200 -91.000 TYR 70 0.840 3.447 -5.330 10.157 -99.200 -91.000 HIS 101 0.900 -7.973 -0.377 12.853 -99.200 -91.000 PHE 112 1.000 -2.858 17.099 21.018 -99.200 -91.000 TYR 113 0.840 3.184 23.018 20.684 -99.200 -91.000 TRP 116 1.040 -2.782 21.761 24.477 -99.200 -91.000 TRP6 116 1.020 -0.943 22.520 25.777 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hwyA1 PRO 855 HA -0.09 0.10 0.30 -0.51 4.44 4.24 2hwyA1 PRO 855 HB2 0.40 -0.05 -0.08 -0.04 2.28 2.51 2hwyA1 PRO 855 HB3 0.13 -0.02 0.09 -0.04 2.02 2.18 2hwyA1 PRO 855 HG2 -0.05 0.16 0.23 -0.04 2.03 2.33 2hwyA1 PRO 855 HG3 -0.04 -0.07 0.08 -0.04 2.03 1.96 2hwyA1 PRO 855 HD2 -0.08 -0.00 0.03 -0.04 3.68 3.58 2hwyA1 PRO 855 HD3 -0.05 -0.06 0.06 -0.04 3.65 3.56 2hwyA1 TYR 856 H 0.08 0.47 0.26 -0.55 8.29 8.55 2hwyA1 TYR 856 HA 0.08 0.29 0.90 -0.75 4.56 5.08 2hwyA1 TYR 856 HB2 0.02 -0.08 0.18 -0.04 3.06 3.14 2hwyA1 TYR 856 HB3 0.01 -0.04 -0.02 -0.04 2.98 2.89 2hwyA1 TYR 856 HD2 0.04 0.07 -0.09 -0.04 7.15 7.13 2hwyA1 TYR 856 HE2 0.04 0.06 -0.07 -0.04 6.85 6.84 2hwyA1 LEU 857 H 0.08 0.50 0.35 -0.55 8.37 8.76 2hwyA1 LEU 857 HA -0.20 0.36 0.90 -0.75 4.35 4.65 2hwyA1 LEU 857 HB2 -0.24 -0.04 0.03 -0.04 1.64 1.35 2hwyA1 LEU 857 HB3 -0.45 -0.09 -0.02 -0.04 1.64 1.04 2hwyA1 LEU 857 HG -0.49 0.03 -0.28 -0.04 1.64 0.87 2hwyA1 LEU 857 HD13 -1.23 -0.02 -0.14 -0.04 0.93 -0.50 2hwyA1 LEU 857 HD23 -0.72 0.07 -0.11 -0.04 0.89 0.08 2hwyA1 VAL 858 H -0.14 0.55 0.32 -0.55 8.24 8.42 2hwyA1 VAL 858 HA -0.07 0.43 1.08 -0.75 4.13 4.83 2hwyA1 VAL 858 HB -0.06 0.08 0.11 -0.04 2.12 2.21 2hwyA1 VAL 858 HG13 -0.05 0.02 -0.25 -0.04 0.97 0.65 2hwyA1 VAL 858 HG23 -0.06 -0.03 -0.03 -0.04 0.95 0.78 2hwyA1 PRO 859 HA -0.09 0.05 0.64 -0.51 4.44 4.53 2hwyA1 PRO 859 HB2 -0.04 -0.02 0.02 -0.04 2.28 2.20 2hwyA1 PRO 859 HB3 -0.05 -0.05 0.04 -0.04 2.02 1.92 2hwyA1 PRO 859 HG2 -0.03 0.05 -0.02 -0.04 2.03 1.99 2hwyA1 PRO 859 HG3 -0.08 0.01 -0.01 -0.04 2.03 1.90 2hwyA1 PRO 859 HD2 -0.05 0.31 0.14 -0.04 3.68 4.04 2hwyA1 PRO 859 HD3 -0.09 0.19 -0.22 -0.04 3.65 3.49 2hwyA1 ASP 860 H -0.05 0.67 0.43 -0.55 8.40 8.90 2hwyA1 ASP 860 HA -0.03 0.11 0.56 -0.75 4.63 4.51 2hwyA1 ASP 860 HB2 -0.03 0.24 0.21 -0.04 2.71 3.09 2hwyA1 ASP 860 HB3 -0.01 -0.31 0.25 -0.04 2.70 2.58 2hwyA1 THR 861 H -0.03 0.18 0.11 -0.55 8.28 7.98 2hwyA1 THR 861 HA -0.05 0.19 0.51 -0.75 4.39 4.27 2hwyA1 THR 861 HB -0.05 -0.07 0.11 -0.04 4.32 4.27 2hwyA1 THR 861 HG23 -0.11 0.03 -0.19 -0.04 1.22 0.90 2hwyA1 GLN 862 H -0.03 0.09 -0.05 -0.55 8.47 7.94 2hwyA1 GLN 862 HA -0.12 0.14 0.29 -0.75 4.36 3.92 2hwyA1 GLN 862 HB2 0.03 -0.04 0.11 -0.04 2.15 2.21 2hwyA1 GLN 862 HB3 0.13 -0.01 -0.13 -0.04 2.02 1.98 2hwyA1 GLN 862 HG2 0.24 0.05 0.01 -0.04 2.40 2.66 2hwyA1 GLN 862 HG3 0.04 0.03 0.01 -0.04 2.39 2.43 2hwyA1 GLN 862 HE21 0.05 0.02 -0.06 -0.04 6.97 6.94 2hwyA1 GLN 862 HE22 0.13 0.05 -0.03 -0.04 7.69 7.79 2hwyA1 ALA 863 H 0.01 0.02 -0.42 -0.55 8.40 7.45 2hwyA1 ALA 863 HA 0.19 0.03 0.25 -0.75 4.34 4.06 2hwyA1 ALA 863 HB3 -0.02 0.05 -0.00 -0.04 1.41 1.39 2hwyA1 LEU 864 H -0.04 0.38 -0.31 -0.55 8.37 7.85 2hwyA1 LEU 864 HA -0.05 0.07 0.38 -0.75 4.35 3.99 2hwyA1 LEU 864 HB2 -0.05 0.06 0.08 -0.04 1.64 1.69 2hwyA1 LEU 864 HB3 -0.03 -0.01 -0.06 -0.04 1.64 1.49 2hwyA1 LEU 864 HG -0.03 -0.03 -0.03 -0.04 1.64 1.51 2hwyA1 LEU 864 HD13 -0.02 0.00 -0.11 -0.04 0.93 0.77 2hwyA1 LEU 864 HD23 0.00 0.01 -0.02 -0.04 0.89 0.84 2hwyA1 CYS 865 H -0.15 0.52 -0.22 -0.55 8.50 8.11 2hwyA1 CYS 865 HA -0.15 0.11 0.23 -0.75 4.58 4.01 2hwyA1 CYS 865 HB2 -0.48 0.04 0.04 -0.04 2.97 2.53 2hwyA1 CYS 865 HB3 -0.53 -0.06 -0.07 -0.04 2.97 2.27 2hwyA1 HIS 866 H -0.12 0.30 -0.32 -0.55 8.41 7.73 2hwyA1 HIS 866 HA -0.20 0.18 0.81 -0.75 4.63 4.67 2hwyA1 HIS 866 HB2 -0.21 0.10 0.02 -0.04 3.26 3.13 2hwyA1 HIS 866 HB3 -0.55 -0.04 0.07 -0.04 3.20 2.64 2hwyA1 HIS 866 HD2 -0.08 0.07 -0.07 -0.04 6.97 6.84 2hwyA1 HIS 866 HE1 -0.02 -0.03 -0.03 -0.04 7.75 7.63 2hwyA1 HIS 867 H -0.02 0.36 -0.16 -0.55 8.41 8.04 2hwyA1 HIS 867 HA -0.04 0.16 0.80 -0.75 4.63 4.80 2hwyA1 HIS 867 HB2 -0.04 0.12 0.14 -0.04 3.26 3.45 2hwyA1 HIS 867 HB3 -0.06 -0.09 0.16 -0.04 3.20 3.16 2hwyA1 HIS 867 HD2 -0.01 0.03 0.01 -0.04 6.97 6.96 2hwyA1 HIS 867 HE1 0.03 -0.07 -0.06 -0.04 7.75 7.60 2hwyA1 LEU 868 H -0.08 0.21 -0.09 -0.55 8.37 7.86 2hwyA1 LEU 868 HA -0.18 0.05 0.44 -0.75 4.35 3.91 2hwyA1 LEU 868 HB2 -0.12 0.22 0.10 -0.04 1.64 1.80 2hwyA1 LEU 868 HB3 -0.13 0.01 0.04 -0.04 1.64 1.52 2hwyA1 LEU 868 HG -0.41 -0.05 -0.21 -0.04 1.64 0.93 2hwyA1 LEU 868 HD13 -0.48 -0.01 0.06 -0.04 0.93 0.45 2hwyA1 LEU 868 HD23 -0.07 0.01 -0.15 -0.04 0.89 0.64 2hwyA1 PRO 869 HA -0.14 0.10 0.51 -0.51 4.44 4.41 2hwyA1 PRO 869 HB2 -0.09 0.05 -0.07 -0.04 2.28 2.13 2hwyA1 PRO 869 HB3 -0.06 0.07 0.05 -0.04 2.02 2.04 2hwyA1 PRO 869 HG2 -0.05 0.08 -0.00 -0.04 2.03 2.02 2hwyA1 PRO 869 HG3 -0.07 0.07 -0.02 -0.04 2.03 1.97 2hwyA1 PRO 869 HD2 -0.06 0.07 -0.12 -0.04 3.68 3.52 2hwyA1 PRO 869 HD3 -0.09 0.04 0.03 -0.04 3.65 3.60 2hwyA1 VAL 870 H -0.13 0.22 -0.32 -0.55 8.24 7.46 2hwyA1 VAL 870 HA -0.46 0.12 0.56 -0.75 4.13 3.60 2hwyA1 VAL 870 HB -0.11 0.18 0.12 -0.04 2.12 2.26 2hwyA1 VAL 870 HG13 -0.14 -0.00 -0.20 -0.04 0.97 0.59 2hwyA1 VAL 870 HG23 -0.33 -0.02 -0.04 -0.04 0.95 0.51 2hwyA1 ILE 871 H -0.14 0.37 -0.07 -0.55 8.25 7.85 2hwyA1 ILE 871 HA -0.12 0.03 0.39 -0.75 4.18 3.74 2hwyA1 ILE 871 HB -0.18 0.08 0.14 -0.04 1.89 1.89 2hwyA1 ILE 871 HG12 -0.08 -0.01 -0.07 -0.04 1.49 1.29 2hwyA1 ILE 871 HG13 -0.12 -0.02 -0.06 -0.04 1.21 0.96 2hwyA1 ILE 871 HG23 -0.01 0.01 -0.10 -0.04 0.93 0.79 2hwyA1 ILE 871 HD13 -0.06 0.02 -0.18 -0.04 0.88 0.61 2hwyA1 ARG 872 H -0.26 0.66 -0.09 -0.55 8.46 8.22 2hwyA1 ARG 872 HA 0.06 0.02 0.31 -0.75 4.34 3.98 2hwyA1 ARG 872 HB2 -0.33 0.01 0.07 -0.04 1.90 1.61 2hwyA1 ARG 872 HB3 -0.09 0.06 0.11 -0.04 1.80 1.83 2hwyA1 ARG 872 HG2 0.09 0.03 -0.25 -0.04 1.67 1.50 2hwyA1 ARG 872 HG3 0.27 -0.01 -0.03 -0.04 1.67 1.85 2hwyA1 ARG 872 HD2 0.03 0.01 -0.05 -0.04 3.22 3.17 2hwyA1 ARG 872 HD3 0.10 0.00 -0.06 -0.04 3.22 3.23 2hwyA1 GLN 873 H -0.06 0.40 -0.30 -0.55 8.47 7.96 2hwyA1 GLN 873 HA 0.10 0.01 0.34 -0.75 4.36 4.06 2hwyA1 GLN 873 HB2 0.01 0.10 0.18 -0.04 2.15 2.40 2hwyA1 GLN 873 HB3 0.07 0.09 0.10 -0.04 2.02 2.24 2hwyA1 GLN 873 HG2 0.54 -0.00 -0.00 -0.04 2.40 2.89 2hwyA1 GLN 873 HG3 0.44 -0.00 -0.06 -0.04 2.39 2.73 2hwyA1 GLN 873 HE21 0.17 -0.03 -0.02 -0.04 6.97 7.06 2hwyA1 GLN 873 HE22 0.32 0.03 -0.01 -0.04 7.69 7.98 2hwyA1 LEU 874 H -0.07 0.48 -0.18 -0.55 8.37 8.05 2hwyA1 LEU 874 HA -0.30 0.04 0.33 -0.75 4.35 3.66 2hwyA1 LEU 874 HB2 -0.15 0.01 0.10 -0.04 1.64 1.56 2hwyA1 LEU 874 HB3 -0.26 -0.02 -0.04 -0.04 1.64 1.28 2hwyA1 LEU 874 HG -0.15 0.10 0.04 -0.04 1.64 1.59 2hwyA1 LEU 874 HD13 -0.14 -0.04 -0.19 -0.04 0.93 0.51 2hwyA1 LEU 874 HD23 -0.69 -0.00 -0.08 -0.04 0.89 0.08 2hwyA1 ALA 875 H 0.03 0.76 -0.01 -0.55 8.40 8.62 2hwyA1 ALA 875 HA 0.10 0.09 0.44 -0.75 4.34 4.22 2hwyA1 ALA 875 HB3 0.16 -0.02 0.03 -0.04 1.41 1.54 2hwyA1 THR 876 H 0.09 0.38 -0.41 -0.55 8.28 7.79 2hwyA1 THR 876 HA 0.11 0.08 0.72 -0.75 4.39 4.54 2hwyA1 THR 876 HB 0.11 0.19 0.09 -0.04 4.32 4.67 2hwyA1 THR 876 HG23 0.10 -0.03 -0.07 -0.04 1.22 1.18 2hwyA1 SER 877 H 0.08 0.22 -0.27 -0.55 8.46 7.94 2hwyA1 SER 877 HA 0.20 0.02 0.38 -0.75 4.49 4.33 2hwyA1 SER 877 HB2 0.59 -0.04 0.12 -0.04 3.95 4.57 2hwyA1 SER 877 HB3 0.06 0.12 0.26 -0.04 3.93 4.33 2hwyA1 GLY 878 H -0.08 0.20 -0.40 -0.55 8.43 7.60 2hwyA1 GLY 878 HA2 -0.87 0.05 0.28 -0.51 4.01 2.96 2hwyA1 GLY 878 HA3 -0.33 0.10 0.62 -0.51 4.01 3.89 2hwyA1 ARG 879 H -0.11 0.02 -0.26 -0.55 8.46 7.57 2hwyA1 ARG 879 HA -0.25 0.17 0.74 -0.75 4.34 4.25 2hwyA1 ARG 879 HB2 -0.52 -0.01 -0.06 -0.04 1.90 1.27 2hwyA1 ARG 879 HB3 -0.30 -0.01 0.08 -0.04 1.80 1.53 2hwyA1 ARG 879 HG2 0.07 0.06 -0.27 -0.04 1.67 1.49 2hwyA1 ARG 879 HG3 0.49 -0.03 -0.03 -0.04 1.67 2.06 2hwyA1 ARG 879 HD2 -0.06 0.02 -0.04 -0.04 3.22 3.10 2hwyA1 ARG 879 HD3 0.02 0.04 -0.07 -0.04 3.22 3.17 2hwyA1 PHE 880 H -0.09 0.06 0.03 -0.55 8.34 7.79 2hwyA1 PHE 880 HA -0.01 0.36 0.77 -0.75 4.62 4.99 2hwyA1 PHE 880 HB2 -0.07 -0.04 -0.10 -0.04 3.15 2.90 2hwyA1 PHE 880 HB3 -0.02 0.02 -0.06 -0.04 3.06 2.97 2hwyA1 PHE 880 HD2 -0.11 0.07 -0.14 -0.04 7.28 7.06 2hwyA1 PHE 880 HE2 -0.40 -0.02 -0.10 -0.04 7.38 6.82 2hwyA1 PHE 880 HZ 0.27 -0.03 -0.10 -0.04 7.32 7.41 2hwyA1 ILE 881 H 0.19 0.70 0.30 -0.55 8.25 8.88 2hwyA1 ILE 881 HA 0.27 0.21 0.85 -0.75 4.18 4.75 2hwyA1 ILE 881 HB 0.21 0.05 0.08 -0.04 1.89 2.19 2hwyA1 ILE 881 HG12 0.24 0.02 0.01 -0.04 1.49 1.72 2hwyA1 ILE 881 HG13 0.21 0.02 -0.13 -0.04 1.21 1.27 2hwyA1 ILE 881 HG23 0.34 -0.04 -0.34 -0.04 0.93 0.85 2hwyA1 ILE 881 HD13 0.13 -0.01 -0.07 -0.04 0.88 0.90 2hwyA1 VAL 882 H 0.16 0.71 0.20 -0.55 8.24 8.77 2hwyA1 VAL 882 HA 0.06 0.26 0.96 -0.75 4.13 4.65 2hwyA1 VAL 882 HB 0.09 0.02 0.30 -0.04 2.12 2.49 2hwyA1 VAL 882 HG13 0.03 -0.02 -0.15 -0.04 0.97 0.78 2hwyA1 VAL 882 HG23 0.03 0.00 -0.09 -0.04 0.95 0.85 2hwyA1 ILE 883 H 0.05 0.42 0.21 -0.55 8.25 8.39 2hwyA1 ILE 883 HA -0.01 0.10 0.72 -0.75 4.18 4.24 2hwyA1 ILE 883 HB -0.09 -0.01 0.09 -0.04 1.89 1.84 2hwyA1 ILE 883 HG12 -0.03 0.09 -0.06 -0.04 1.49 1.45 2hwyA1 ILE 883 HG13 -0.47 0.01 -0.08 -0.04 1.21 0.64 2hwyA1 ILE 883 HG23 -0.11 -0.03 -0.25 -0.04 0.93 0.50 2hwyA1 ILE 883 HD13 -0.01 0.00 -0.26 -0.04 0.88 0.58 2hwyA1 ILE 884 H -0.01 0.89 0.33 -0.55 8.25 8.90 2hwyA1 ILE 884 HA -0.03 0.17 0.83 -0.75 4.18 4.40 2hwyA1 ILE 884 HB -0.01 -0.08 0.27 -0.04 1.89 2.02 2hwyA1 ILE 884 HG12 0.02 0.28 0.02 -0.04 1.49 1.76 2hwyA1 ILE 884 HG13 0.02 -0.06 -0.05 -0.04 1.21 1.08 2hwyA1 ILE 884 HG23 -0.01 -0.03 -0.09 -0.04 0.93 0.76 2hwyA1 ILE 884 HD13 0.02 -0.00 -0.12 -0.04 0.88 0.74 2hwyA1 PRO 885 HA -0.05 0.09 0.39 -0.51 4.44 4.36 2hwyA1 PRO 885 HB2 -0.04 -0.23 0.05 -0.04 2.28 2.01 2hwyA1 PRO 885 HB3 -0.05 0.11 0.11 -0.04 2.02 2.15 2hwyA1 PRO 885 HG2 -0.04 0.02 0.03 -0.04 2.03 1.99 2hwyA1 PRO 885 HG3 -0.05 0.16 0.01 -0.04 2.03 2.11 2hwyA1 PRO 885 HD2 -0.04 0.05 0.18 -0.04 3.68 3.82 2hwyA1 PRO 885 HD3 -0.04 0.45 0.27 -0.04 3.65 4.28 2hwyA1 ARG 886 H -0.04 0.21 0.23 -0.55 8.46 8.31 2hwyA1 ARG 886 HA -0.03 0.11 0.45 -0.75 4.34 4.11 2hwyA1 ARG 886 HB2 -0.03 0.14 0.18 -0.04 1.90 2.14 2hwyA1 ARG 886 HB3 -0.03 -0.02 0.10 -0.04 1.80 1.80 2hwyA1 ARG 886 HG2 -0.03 0.00 -0.11 -0.04 1.67 1.50 2hwyA1 ARG 886 HG3 -0.03 -0.09 0.04 -0.04 1.67 1.56 2hwyA1 ARG 886 HD2 -0.03 0.01 0.01 -0.04 3.22 3.18 2hwyA1 ARG 886 HD3 -0.03 -0.00 -0.00 -0.04 3.22 3.15 2hwyA1 THR 887 H -0.03 0.11 -0.26 -0.55 8.28 7.55 2hwyA1 THR 887 HA -0.02 0.13 0.48 -0.75 4.39 4.22 2hwyA1 THR 887 HB -0.03 0.04 0.05 -0.04 4.32 4.35 2hwyA1 THR 887 HG23 -0.03 -0.01 0.18 -0.04 1.22 1.32 2hwyA1 VAL 888 H -0.03 0.33 -0.29 -0.55 8.24 7.70 2hwyA1 VAL 888 HA -0.03 -0.00 0.53 -0.75 4.13 3.87 2hwyA1 VAL 888 HB -0.03 0.19 0.08 -0.04 2.12 2.32 2hwyA1 VAL 888 HG13 -0.03 -0.00 -0.27 -0.04 0.97 0.62 2hwyA1 VAL 888 HG23 -0.03 0.02 -0.04 -0.04 0.95 0.85 2hwyA1 ILE 889 H -0.03 0.58 -0.00 -0.55 8.25 8.25 2hwyA1 ILE 889 HA -0.02 0.04 0.39 -0.75 4.18 3.83 2hwyA1 ILE 889 HB -0.03 0.00 0.08 -0.04 1.89 1.90 2hwyA1 ILE 889 HG12 -0.02 -0.03 -0.04 -0.04 1.49 1.35 2hwyA1 ILE 889 HG13 -0.03 0.04 -0.02 -0.04 1.21 1.16 2hwyA1 ILE 889 HG23 -0.03 0.02 -0.14 -0.04 0.93 0.73 2hwyA1 ILE 889 HD13 -0.03 0.01 -0.02 -0.04 0.88 0.79 2hwyA1 ASP 890 H -0.03 0.61 -0.19 -0.55 8.40 8.26 2hwyA1 ASP 890 HA -0.02 0.05 0.53 -0.75 4.63 4.43 2hwyA1 ASP 890 HB2 -0.02 0.05 0.11 -0.04 2.71 2.81 2hwyA1 ASP 890 HB3 -0.02 -0.03 0.02 -0.04 2.70 2.63 2hwyA1 GLY 891 H -0.02 0.30 -0.39 -0.55 8.43 7.77 2hwyA1 GLY 891 HA2 -0.02 0.01 0.51 -0.51 4.01 4.00 2hwyA1 GLY 891 HA3 -0.03 0.03 0.37 -0.51 4.01 3.86 2hwyA1 LEU 892 H -0.03 0.52 -0.26 -0.55 8.37 8.05 2hwyA1 LEU 892 HA -0.04 -0.02 0.44 -0.75 4.35 3.98 2hwyA1 LEU 892 HB2 -0.02 0.14 0.10 -0.04 1.64 1.81 2hwyA1 LEU 892 HB3 -0.02 0.01 0.01 -0.04 1.64 1.60 2hwyA1 LEU 892 HG -0.04 0.24 -0.02 -0.04 1.64 1.79 2hwyA1 LEU 892 HD13 -0.02 -0.02 -0.15 -0.04 0.93 0.70 2hwyA1 LEU 892 HD23 -0.06 -0.03 -0.05 -0.04 0.89 0.71 2hwyA1 ASP 893 H -0.02 0.52 -0.02 -0.55 8.40 8.33 2hwyA1 ASP 893 HA -0.01 -0.00 0.45 -0.75 4.63 4.32 2hwyA1 ASP 893 HB2 -0.01 0.09 0.13 -0.04 2.71 2.88 2hwyA1 ASP 893 HB3 -0.01 -0.01 -0.01 -0.04 2.70 2.62 2hwyA1 LEU 894 H -0.01 0.45 -0.24 -0.55 8.37 8.03 2hwyA1 LEU 894 HA 0.01 0.01 0.47 -0.75 4.35 4.08 2hwyA1 LEU 894 HB2 -0.01 0.17 0.17 -0.04 1.64 1.93 2hwyA1 LEU 894 HB3 0.01 -0.04 -0.05 -0.04 1.64 1.51 2hwyA1 LEU 894 HG -0.00 0.07 0.05 -0.04 1.64 1.72 2hwyA1 LEU 894 HD13 -0.00 -0.03 0.01 -0.04 0.93 0.87 2hwyA1 LEU 894 HD23 0.00 -0.01 0.02 -0.04 0.89 0.86 2hwyA1 LEU 895 H 0.00 0.27 -0.26 -0.55 8.37 7.83 2hwyA1 LEU 895 HA 0.12 0.08 0.37 -0.75 4.35 4.17 2hwyA1 LEU 895 HB2 -0.03 -0.00 0.15 -0.04 1.64 1.71 2hwyA1 LEU 895 HB3 0.02 -0.14 0.09 -0.04 1.64 1.56 2hwyA1 LEU 895 HG -0.04 0.13 0.03 -0.04 1.64 1.72 2hwyA1 LEU 895 HD13 -0.17 -0.05 -0.09 -0.04 0.93 0.58 2hwyA1 LEU 895 HD23 -0.27 -0.01 -0.03 -0.04 0.89 0.53 2hwyA1 LYS 896 H 0.02 0.48 -0.23 -0.55 8.42 8.14 2hwyA1 LYS 896 HA 0.03 0.00 0.31 -0.75 4.32 3.90 2hwyA1 LYS 896 HB2 0.01 -0.00 -0.18 -0.04 1.87 1.65 2hwyA1 LYS 896 HB3 0.01 0.12 0.07 -0.04 1.79 1.95 2hwyA1 LYS 896 HG2 0.01 0.03 0.07 -0.04 1.46 1.53 2hwyA1 LYS 896 HG3 0.01 -0.14 0.11 -0.04 1.46 1.40 2hwyA1 LYS 896 HD2 0.01 -0.02 0.05 -0.04 1.69 1.69 2hwyA1 LYS 896 HD3 0.00 0.02 0.02 -0.04 1.68 1.69 2hwyA1 LYS 896 HE2 0.01 0.00 0.04 -0.04 2.99 3.00 2hwyA1 LYS 896 HE3 0.01 -0.01 0.10 -0.04 2.99 3.06 2hwyA1 GLU 898 HA -0.15 -0.10 0.31 -0.75 4.29 3.59 2hwyA1 GLU 898 HB2 0.01 0.21 -3.25 -0.04 2.09 -0.98 2hwyA1 GLU 898 HB3 0.01 -0.07 -0.15 -0.04 1.99 1.74 2hwyA1 GLU 898 HG2 -0.02 -0.11 0.43 -0.04 2.34 2.60 2hwyA1 GLU 898 HG3 0.01 0.17 0.24 -0.04 2.34 2.72 2hwyA1 HIS 899 H 0.09 0.65 -0.03 -0.55 8.41 8.58 2hwyA1 HIS 899 HA -0.01 0.21 0.60 -0.75 4.63 4.68 2hwyA1 HIS 899 HB2 -0.03 -0.08 0.15 -0.04 3.26 3.26 2hwyA1 HIS 899 HB3 -0.03 -0.13 0.11 -0.04 3.20 3.11 2hwyA1 HIS 899 HD2 0.01 -0.04 0.04 -0.04 6.97 6.95 2hwyA1 HIS 899 HE1 -0.01 0.01 -0.07 -0.04 7.75 7.64 2hwyA1 PRO 900 HA 0.02 0.10 0.58 -0.51 4.44 4.62 2hwyA1 PRO 900 HB2 0.01 0.02 -0.02 -0.04 2.28 2.25 2hwyA1 PRO 900 HB3 0.01 0.05 0.10 -0.04 2.02 2.14 2hwyA1 PRO 900 HG2 0.01 0.04 0.06 -0.04 2.03 2.09 2hwyA1 PRO 900 HG3 -0.01 0.12 0.03 -0.04 2.03 2.14 2hwyA1 PRO 900 HD2 0.04 0.03 0.20 -0.04 3.68 3.90 2hwyA1 PRO 900 HD3 -0.02 0.33 0.05 -0.04 3.65 3.98 2hwyA1 GLY 901 H 0.03 0.15 -0.13 -0.55 8.43 7.94 2hwyA1 GLY 901 HA2 -0.03 0.12 0.62 -0.51 4.01 4.20 2hwyA1 GLY 901 HA3 -0.07 0.17 0.39 -0.51 4.01 3.98 2hwyA1 ALA 902 H 0.01 0.16 -0.28 -0.55 8.40 7.74 2hwyA1 ALA 902 HA -0.04 -0.00 0.34 -0.75 4.34 3.88 2hwyA1 ALA 902 HB3 -0.00 0.12 -0.07 -0.04 1.41 1.41 2hwyA1 ARG 903 H 0.02 0.36 -0.12 -0.55 8.46 8.16 2hwyA1 ARG 903 HA 0.01 0.02 0.47 -0.75 4.34 4.09 2hwyA1 ARG 903 HB2 0.01 0.04 0.17 -0.04 1.90 2.08 2hwyA1 ARG 903 HB3 0.01 0.10 0.15 -0.04 1.80 2.02 2hwyA1 ARG 903 HG2 0.01 -0.00 -0.19 -0.04 1.67 1.45 2hwyA1 ARG 903 HG3 0.01 -0.04 0.07 -0.04 1.67 1.68 2hwyA1 ARG 903 HD2 0.01 0.02 0.03 -0.04 3.22 3.24 2hwyA1 ARG 903 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 2hwyA1 ASP 904 H 0.01 0.46 -0.27 -0.55 8.40 8.05 2hwyA1 ASP 904 HA 0.04 0.04 0.75 -0.75 4.63 4.71 2hwyA1 ASP 904 HB2 -0.00 0.12 0.15 -0.04 2.71 2.94 2hwyA1 ASP 904 HB3 0.02 -0.05 0.04 -0.04 2.70 2.66 2hwyA1 GLY 905 H -0.00 0.75 0.03 -0.55 8.43 8.66 2hwyA1 GLY 905 HA2 0.04 0.02 0.49 -0.51 4.01 4.04 2hwyA1 GLY 905 HA3 0.00 0.02 0.23 -0.51 4.01 3.76 2hwyA1 ILE 906 H 0.02 0.52 -0.25 -0.55 8.25 7.99 2hwyA1 ILE 906 HA 0.03 0.04 0.42 -0.75 4.18 3.91 2hwyA1 ILE 906 HB 0.01 0.10 0.10 -0.04 1.89 2.06 2hwyA1 ILE 906 HG12 -0.01 -0.02 -0.03 -0.04 1.49 1.40 2hwyA1 ILE 906 HG13 0.00 -0.05 -0.07 -0.04 1.21 1.05 2hwyA1 ILE 906 HG23 -0.00 -0.00 -0.21 -0.04 0.93 0.68 2hwyA1 ILE 906 HD13 -0.01 0.01 -0.20 -0.04 0.88 0.64 2hwyA1 ARG 907 H 0.04 0.49 -0.07 -0.55 8.46 8.37 2hwyA1 ARG 907 HA 0.02 0.00 0.32 -0.75 4.34 3.93 2hwyA1 ARG 907 HB2 0.05 0.01 0.23 -0.04 1.90 2.15 2hwyA1 ARG 907 HB3 0.04 -0.04 0.06 -0.04 1.80 1.82 2hwyA1 ARG 907 HG2 0.02 -0.07 0.08 -0.04 1.67 1.65 2hwyA1 ARG 907 HG3 0.02 0.30 0.23 -0.04 1.67 2.18 2hwyA1 ARG 907 HD2 0.02 -0.02 -0.06 -0.04 3.22 3.13 2hwyA1 ARG 907 HD3 0.02 -0.04 0.01 -0.04 3.22 3.17 2hwyA1 TYR 908 H 0.17 0.73 -0.19 -0.55 8.29 8.45 2hwyA1 TYR 908 HA 0.02 -0.02 0.38 -0.75 4.56 4.18 2hwyA1 TYR 908 HB2 0.00 -0.06 0.07 -0.04 3.06 3.03 2hwyA1 TYR 908 HB3 0.00 0.22 0.15 -0.04 2.98 3.32 2hwyA1 TYR 908 HD2 0.01 0.04 -0.03 -0.04 7.15 7.13 2hwyA1 TYR 908 HE2 0.01 0.01 -0.09 -0.04 6.85 6.75 2hwyA1 LEU 909 H 0.11 0.45 -0.19 -0.55 8.37 8.20 2hwyA1 LEU 909 HA -0.39 -0.01 0.38 -0.75 4.35 3.58 2hwyA1 LEU 909 HB2 0.01 0.17 0.21 -0.04 1.64 1.99 2hwyA1 LEU 909 HB3 -0.02 -0.07 -0.02 -0.04 1.64 1.49 2hwyA1 LEU 909 HG 0.26 0.20 0.13 -0.04 1.64 2.18 2hwyA1 LEU 909 HD13 0.04 -0.05 -0.08 -0.04 0.93 0.80 2hwyA1 LEU 909 HD23 0.10 -0.02 -0.03 -0.04 0.89 0.90 2hwyA1 GLU 910 H -0.03 0.55 -0.19 -0.55 8.60 8.38 2hwyA1 GLU 910 HA 0.04 0.04 0.59 -0.75 4.29 4.20 2hwyA1 GLU 910 HB2 0.01 0.11 0.11 -0.04 2.09 2.28 2hwyA1 GLU 910 HB3 0.04 -0.04 0.01 -0.04 1.99 1.96 2hwyA1 GLU 910 HG2 -0.05 -0.02 -0.00 -0.04 2.34 2.22 2hwyA1 GLU 910 HG3 -0.03 0.00 -0.04 -0.04 2.34 2.23 2hwyA1 ALA 911 H -0.05 0.58 -0.05 -0.55 8.40 8.33 2hwyA1 ALA 911 HA -0.01 -0.00 0.53 -0.75 4.34 4.11 2hwyA1 ALA 911 HB3 -0.03 0.02 0.13 -0.04 1.41 1.50 2hwyA1 GLU 912 H -0.31 0.65 -0.02 -0.55 8.60 8.36 2hwyA1 GLU 912 HA -0.09 0.02 0.42 -0.75 4.29 3.89 2hwyA1 GLU 912 HB2 -0.27 0.11 0.09 -0.04 2.09 1.98 2hwyA1 GLU 912 HB3 -0.09 -0.02 -0.00 -0.04 1.99 1.84 2hwyA1 GLU 912 HG2 -0.76 0.06 0.00 -0.04 2.34 1.59 2hwyA1 GLU 912 HG3 -0.63 -0.03 -0.07 -0.04 2.34 1.58 2hwyA1 PHE 913 H 0.06 0.43 -0.22 -0.55 8.34 8.05 2hwyA1 PHE 913 HA -0.05 0.09 0.46 -0.75 4.62 4.37 2hwyA1 PHE 913 HB2 -0.05 0.00 0.14 -0.04 3.15 3.20 2hwyA1 PHE 913 HB3 -0.06 0.10 0.22 -0.04 3.06 3.28 2hwyA1 PHE 913 HD2 -0.03 0.05 -0.00 -0.04 7.28 7.26 2hwyA1 PHE 913 HE2 -0.02 -0.03 -0.01 -0.04 7.38 7.28 2hwyA1 PHE 913 HZ -0.02 -0.04 -0.01 -0.04 7.32 7.21 2hwyA1 LYS 914 H 0.03 0.52 -0.22 -0.55 8.42 8.20 2hwyA1 LYS 914 HA -0.32 -0.02 0.39 -0.75 4.32 3.62 2hwyA1 LYS 914 HB2 -0.02 0.15 0.26 -0.04 1.87 2.23 2hwyA1 LYS 914 HB3 -0.04 -0.08 0.01 -0.04 1.79 1.64 2hwyA1 LYS 914 HG2 0.04 -0.07 0.05 -0.04 1.46 1.44 2hwyA1 LYS 914 HG3 0.15 0.11 0.07 -0.04 1.46 1.75 2hwyA1 LYS 914 HD2 0.03 -0.01 -0.04 -0.04 1.69 1.63 2hwyA1 LYS 914 HD3 0.01 -0.04 0.00 -0.04 1.68 1.62 2hwyA1 LYS 914 HE2 0.03 -0.04 -0.05 -0.04 2.99 2.89 2hwyA1 LYS 914 HE3 0.04 -0.04 -0.02 -0.04 2.99 2.93 2hwyA1 LYS 915 H -0.09 0.42 -0.24 -0.55 8.42 7.95 2hwyA1 LYS 915 HA -0.07 0.03 0.44 -0.75 4.32 3.97 2hwyA1 LYS 915 HB2 -0.04 0.05 0.09 -0.04 1.87 1.93 2hwyA1 LYS 915 HB3 -0.02 -0.05 0.09 -0.04 1.79 1.77 2hwyA1 LYS 915 HG2 -0.02 -0.06 -0.00 -0.04 1.46 1.34 2hwyA1 LYS 915 HG3 -0.03 0.20 0.03 -0.04 1.46 1.61 2hwyA1 LYS 915 HD2 -0.00 -0.01 -0.10 -0.04 1.69 1.54 2hwyA1 LYS 915 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.60 2hwyA1 LYS 915 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.90 2hwyA1 LYS 915 HE3 0.01 -0.01 -0.06 -0.04 2.99 2.88 2hwyA1 GLY 916 H -0.18 0.34 -0.41 -0.55 8.43 7.63 2hwyA1 GLY 916 HA2 -0.18 0.06 0.24 -0.51 4.01 3.62 2hwyA1 GLY 916 HA3 -0.09 0.05 0.51 -0.51 4.01 3.96 2hwyA1 ASN 917 H -0.05 0.41 0.08 -0.55 8.53 8.43 2hwyA1 ASN 917 HA 0.03 0.08 0.75 -0.75 4.76 4.86 2hwyA1 ASN 917 HB2 0.01 0.08 0.10 -0.04 2.88 3.03 2hwyA1 ASN 917 HB3 0.04 -0.04 -0.01 -0.04 2.79 2.73 2hwyA1 ASN 917 HD21 0.12 0.12 -0.03 -0.04 7.03 7.20 2hwyA1 ASN 917 HD22 0.06 -0.06 -0.03 -0.04 7.74 7.67 2hwyA1 ARG 918 H -0.12 0.20 0.24 -0.55 8.46 8.22 2hwyA1 ARG 918 HA -0.08 0.17 0.46 -0.75 4.34 4.13 2hwyA1 ARG 918 HB2 -0.56 0.02 0.04 -0.04 1.90 1.35 2hwyA1 ARG 918 HB3 -0.21 -0.02 0.14 -0.04 1.80 1.67 2hwyA1 ARG 918 HG2 -0.11 0.14 -0.08 -0.04 1.67 1.59 2hwyA1 ARG 918 HG3 -0.16 -0.00 0.07 -0.04 1.67 1.54 2hwyA1 ARG 918 HD2 -0.07 0.03 -0.01 -0.04 3.22 3.12 2hwyA1 ARG 918 HD3 -0.09 -0.04 0.02 -0.04 3.22 3.07 2hwyA1 TYR 919 H 0.07 0.06 -0.20 -0.55 8.29 7.67 2hwyA1 TYR 919 HA 0.06 0.17 0.66 -0.75 4.56 4.70 2hwyA1 TYR 919 HB2 0.06 0.08 0.18 -0.04 3.06 3.34 2hwyA1 TYR 919 HB3 0.07 0.25 0.40 -0.04 2.98 3.67 2hwyA1 TYR 919 HD2 0.04 0.01 0.01 -0.04 7.15 7.17 2hwyA1 TYR 919 HE2 0.02 0.00 -0.01 -0.04 6.85 6.82 2hwyA1 ILE 920 H 0.07 0.26 -0.51 -0.55 8.25 7.52 2hwyA1 ILE 920 HA 0.10 0.13 0.69 -0.75 4.18 4.35 2hwyA1 ILE 920 HB 0.12 0.09 -0.05 -0.04 1.89 2.00 2hwyA1 ILE 920 HG12 0.04 0.01 -0.18 -0.04 1.49 1.32 2hwyA1 ILE 920 HG13 0.07 0.04 0.13 -0.04 1.21 1.41 2hwyA1 ILE 920 HG23 0.06 -0.04 -0.13 -0.04 0.93 0.77 2hwyA1 ILE 920 HD13 0.05 -0.03 -0.04 -0.04 0.88 0.82 2hwyA1 ARG 921 H 0.05 0.86 0.39 -0.55 8.46 9.20 2hwyA1 ARG 921 HA 0.02 0.13 0.83 -0.75 4.34 4.57 2hwyA1 ARG 921 HB2 0.01 -0.11 -0.09 -0.04 1.90 1.67 2hwyA1 ARG 921 HB3 0.00 0.09 0.10 -0.04 1.80 1.95 2hwyA1 ARG 921 HG2 0.04 0.22 -0.36 -0.04 1.67 1.52 2hwyA1 ARG 921 HG3 0.06 -0.08 -0.54 -0.04 1.67 1.07 2hwyA1 ARG 921 HD2 0.03 0.02 -0.07 -0.04 3.22 3.16 2hwyA1 ARG 921 HD3 0.06 -0.01 -0.15 -0.04 3.22 3.09 2hwyA1 CYS 922 H -0.03 0.17 0.20 -0.55 8.50 8.30 2hwyA1 CYS 922 HA -0.03 0.30 0.84 -0.75 4.58 4.94 2hwyA1 CYS 922 HB2 -0.05 0.03 0.02 -0.04 2.97 2.93 2hwyA1 CYS 922 HB3 -0.04 -0.06 0.13 -0.04 2.97 2.96 2hwyA1 GLN 923 H -0.04 0.12 0.07 -0.55 8.47 8.08 2hwyA1 GLN 923 HA -0.04 0.34 0.62 -0.75 4.36 4.52 2hwyA1 GLN 923 HB2 -0.06 0.14 -0.15 -0.04 2.15 2.04 2hwyA1 GLN 923 HB3 -0.05 -0.03 -0.05 -0.04 2.02 1.85 2hwyA1 GLN 923 HG2 -0.04 -0.04 0.10 -0.04 2.40 2.38 2hwyA1 GLN 923 HG3 -0.05 0.12 0.03 -0.04 2.39 2.45 2hwyA1 GLN 923 HE21 -0.06 -0.03 0.03 -0.04 6.97 6.87 2hwyA1 GLN 923 HE22 -0.08 0.13 -0.06 -0.04 7.69 7.65 2hwyA1 LEU 945 HA 0.06 0.03 0.22 -0.75 4.35 3.91 2hwyA1 LEU 945 HB2 -0.01 -0.14 0.16 -0.04 1.64 1.60 2hwyA1 LEU 945 HB3 0.15 0.05 -0.03 -0.04 1.64 1.77 2hwyA1 LEU 945 HG 0.00 -0.00 0.08 -0.04 1.64 1.68 2hwyA1 LEU 945 HD13 -0.02 0.01 0.04 -0.04 0.93 0.92 2hwyA1 LEU 945 HD23 0.05 0.01 0.07 -0.04 0.89 0.98 2hwyA1 TYR 946 H 0.14 0.18 0.10 -0.55 8.29 8.16 2hwyA1 TYR 946 HA -0.02 0.10 0.31 -0.75 4.56 4.21 2hwyA1 TYR 946 HB2 -0.01 -0.05 0.20 -0.04 3.06 3.16 2hwyA1 TYR 946 HB3 -0.02 0.04 0.01 -0.04 2.98 2.96 2hwyA1 TYR 946 HD2 -0.01 -0.04 -0.01 -0.04 7.15 7.05 2hwyA1 TYR 946 HE2 -0.00 0.02 -0.00 -0.04 6.85 6.83 2hwyA1 LYS 947 H 0.11 0.14 0.02 -0.55 8.42 8.14 2hwyA1 LYS 947 HA 0.02 0.05 0.56 -0.75 4.32 4.20 2hwyA1 LYS 947 HB2 0.02 0.01 0.13 -0.04 1.87 1.98 2hwyA1 LYS 947 HB3 0.00 -0.02 0.05 -0.04 1.79 1.78 2hwyA1 LYS 947 HG2 0.01 0.04 0.11 -0.04 1.46 1.59 2hwyA1 LYS 947 HG3 0.04 -0.00 0.12 -0.04 1.46 1.57 2hwyA1 LYS 947 HD2 -0.01 0.02 0.05 -0.04 1.69 1.72 2hwyA1 LYS 947 HD3 -0.01 -0.10 0.05 -0.04 1.68 1.57 2hwyA1 LYS 947 HE2 -0.01 0.05 0.04 -0.04 2.99 3.03 2hwyA1 LYS 947 HE3 -0.01 0.03 0.04 -0.04 2.99 3.02 2hwyA1 ILE 948 H 0.03 0.13 -0.34 -0.55 8.25 7.52 2hwyA1 ILE 948 HA -0.00 -0.02 0.25 -0.75 4.18 3.65 2hwyA1 ILE 948 HB 0.01 0.02 0.02 -0.04 1.89 1.90 2hwyA1 ILE 948 HG12 0.05 0.08 0.05 -0.04 1.49 1.63 2hwyA1 ILE 948 HG13 0.03 -0.06 0.13 -0.04 1.21 1.27 2hwyA1 ILE 948 HG23 0.01 -0.02 0.04 -0.04 0.93 0.92 2hwyA1 ILE 948 HD13 0.05 -0.00 0.12 -0.04 0.88 1.00 2hwyA1 LEU 949 H 0.01 0.62 -0.13 -0.55 8.37 8.32 2hwyA1 LEU 949 HA -0.11 0.06 0.47 -0.75 4.35 4.01 2hwyA1 LEU 949 HB2 -0.04 0.08 0.10 -0.04 1.64 1.73 2hwyA1 LEU 949 HB3 -0.14 -0.05 0.07 -0.04 1.64 1.48 2hwyA1 LEU 949 HG 0.02 0.08 0.05 -0.04 1.64 1.75 2hwyA1 LEU 949 HD13 0.05 -0.03 -0.07 -0.04 0.93 0.84 2hwyA1 LEU 949 HD23 -0.17 -0.01 -0.00 -0.04 0.89 0.66 2hwyA1 ASP 950 H -0.02 0.58 -0.01 -0.55 8.40 8.40 2hwyA1 ASP 950 HA -0.07 0.04 0.60 -0.75 4.63 4.44 2hwyA1 ASP 950 HB2 -0.02 0.02 -0.33 -0.04 2.71 2.34 2hwyA1 ASP 950 HB3 -0.04 -0.10 -0.29 -0.04 2.70 2.24 2hwyA1 SER 951 H -0.04 0.60 0.10 -0.55 8.46 8.57 2hwyA1 SER 951 HA -0.05 -0.04 0.57 -0.75 4.49 4.22 2hwyA1 SER 951 HB2 -0.04 0.20 0.09 -0.04 3.95 4.16 2hwyA1 SER 951 HB3 -0.05 0.03 -0.04 -0.04 3.93 3.84 2hwyA1 CYS 952 H -0.07 0.32 -0.17 -0.55 8.50 8.04 2hwyA1 CYS 952 HA -0.06 0.05 0.33 -0.75 4.58 4.14 2hwyA1 CYS 952 HB2 -0.15 0.03 0.25 -0.04 2.97 3.06 2hwyA1 CYS 952 HB3 -0.17 -0.00 -0.01 -0.04 2.97 2.75 2hwyA1 LYS 953 H -0.08 0.38 -0.25 -0.55 8.42 7.92 2hwyA1 LYS 953 HA -0.06 0.03 0.42 -0.75 4.32 3.97 2hwyA1 LYS 953 HB2 -0.06 0.14 0.16 -0.04 1.87 2.07 2hwyA1 LYS 953 HB3 -0.05 -0.04 0.02 -0.04 1.79 1.68 2hwyA1 LYS 953 HG2 -0.06 -0.03 0.04 -0.04 1.46 1.37 2hwyA1 LYS 953 HG3 -0.09 0.07 0.07 -0.04 1.46 1.47 2hwyA1 LYS 953 HD2 -0.08 -0.01 0.04 -0.04 1.69 1.60 2hwyA1 LYS 953 HD3 -0.07 -0.04 0.01 -0.04 1.68 1.54 2hwyA1 LYS 953 HE2 -0.10 -0.05 -0.05 -0.04 2.99 2.75 2hwyA1 LYS 953 HE3 -0.07 -0.01 -0.02 -0.04 2.99 2.84 2hwyA1 GLN 954 H -0.05 0.42 -0.14 -0.55 8.47 8.15 2hwyA1 GLN 954 HA -0.05 0.03 0.60 -0.75 4.36 4.19 2hwyA1 GLN 954 HB2 -0.06 0.13 0.18 -0.04 2.15 2.37 2hwyA1 GLN 954 HB3 -0.06 -0.06 0.09 -0.04 2.02 1.95 2hwyA1 GLN 954 HG2 -0.05 -0.02 0.07 -0.04 2.40 2.36 2hwyA1 GLN 954 HG3 -0.05 0.15 0.08 -0.04 2.39 2.54 2hwyA1 GLN 954 HE21 -0.04 -0.74 0.04 -0.04 6.97 6.19 2hwyA1 GLN 954 HE22 -0.04 0.17 0.02 -0.04 7.69 7.80 2hwyA1 LEU 955 H -0.05 0.42 -0.34 -0.55 8.37 7.85 2hwyA1 LEU 955 HA -0.07 0.08 0.58 -0.75 4.35 4.18 2hwyA1 LEU 955 HB2 -0.04 0.10 0.05 -0.04 1.64 1.71 2hwyA1 LEU 955 HB3 -0.02 -0.00 -0.13 -0.04 1.64 1.45 2hwyA1 LEU 955 HG -0.05 0.05 -0.25 -0.04 1.64 1.35 2hwyA1 LEU 955 HD13 -0.03 -0.02 -0.24 -0.04 0.93 0.61 2hwyA1 LEU 955 HD23 -0.05 -0.00 -0.14 -0.04 0.89 0.66 2hwyA1 THR 956 H -0.04 0.42 -0.06 -0.55 8.28 8.06 2hwyA1 THR 956 HA -0.00 0.07 0.55 -0.75 4.39 4.25 2hwyA1 THR 956 HB -0.01 0.04 0.09 -0.04 4.32 4.39 2hwyA1 THR 956 HG23 -0.03 0.02 0.02 -0.04 1.22 1.19 2hwyA1 LEU 957 H -0.04 0.16 -0.44 -0.55 8.37 7.50 2hwyA1 LEU 957 HA -0.02 0.06 0.55 -0.75 4.35 4.18 2hwyA1 LEU 957 HB2 -0.06 0.22 0.02 -0.04 1.64 1.78 2hwyA1 LEU 957 HB3 -0.04 -0.02 -0.02 -0.04 1.64 1.51 2hwyA1 LEU 957 HG -0.04 0.19 0.13 -0.04 1.64 1.87 2hwyA1 LEU 957 HD13 -0.04 -0.03 0.06 -0.04 0.93 0.87 2hwyA1 LEU 957 HD23 -0.03 -0.01 0.02 -0.04 0.89 0.83 2hwyA1 ALA 958 H -0.07 0.16 -0.37 -0.55 8.40 7.57 2hwyA1 ALA 958 HA -0.05 0.10 0.56 -0.75 4.34 4.20 2hwyA1 ALA 958 HB3 -0.27 -0.01 0.02 -0.04 1.41 1.12 2hwyA1 GLN 959 H 0.00 0.04 -0.68 -0.55 8.47 7.29 2hwyA1 GLN 959 HA 0.06 0.18 0.39 -0.75 4.36 4.23 2hwyA1 GLN 959 HB2 0.02 0.06 0.15 -0.04 2.15 2.33 2hwyA1 GLN 959 HB3 0.03 -0.04 0.10 -0.04 2.02 2.07 2hwyA1 GLN 959 HG2 0.04 0.04 -0.06 -0.04 2.40 2.38 2hwyA1 GLN 959 HG3 0.01 0.69 0.03 -0.04 2.39 3.08 2hwyA1 GLN 959 HE21 0.01 -0.09 -0.19 -0.04 6.97 6.67 2hwyA1 GLN 959 HE22 0.01 0.03 -0.30 -0.04 7.69 7.39 2hwyA1 LEU 976 HA 0.07 0.02 0.32 -0.75 4.35 4.01 2hwyA1 LEU 976 HB2 0.05 -0.04 0.19 -0.04 1.64 1.81 2hwyA1 LEU 976 HB3 0.09 -0.01 0.07 -0.04 1.64 1.75 2hwyA1 LEU 976 HG 0.04 -0.01 0.09 -0.04 1.64 1.72 2hwyA1 LEU 976 HD13 0.05 -0.01 0.04 -0.04 0.93 0.97 2hwyA1 LEU 976 HD23 0.05 0.00 0.06 -0.04 0.89 0.96 2hwyA1 PRO 977 HA 0.19 0.19 0.92 -0.51 4.44 5.22 2hwyA1 PRO 977 HB2 0.06 -0.09 -0.06 -0.04 2.28 2.15 2hwyA1 PRO 977 HB3 0.20 0.04 0.00 -0.04 2.02 2.22 2hwyA1 PRO 977 HG2 0.06 -0.05 -0.04 -0.04 2.03 1.96 2hwyA1 PRO 977 HG3 0.08 0.08 -0.11 -0.04 2.03 2.04 2hwyA1 PRO 977 HD2 0.08 0.10 0.30 -0.04 3.68 4.12 2hwyA1 PRO 977 HD3 0.12 0.24 0.18 -0.04 3.65 4.15 2hwyA1 LEU 978 H 0.03 0.20 0.10 -0.55 8.37 8.15 2hwyA1 LEU 978 HA -0.00 0.14 0.86 -0.75 4.35 4.59 2hwyA1 LEU 978 HB2 0.05 0.10 -0.39 -0.04 1.64 1.36 2hwyA1 LEU 978 HB3 -0.08 0.19 0.07 -0.04 1.64 1.78 2hwyA1 LEU 978 HG -0.40 -0.08 -0.21 -0.04 1.64 0.92 2hwyA1 LEU 978 HD13 -0.03 -0.01 -0.21 -0.04 0.93 0.64 2hwyA1 LEU 978 HD23 0.28 0.00 -0.11 -0.04 0.89 1.02 2hwyA1 ASP 979 H -0.05 0.88 0.34 -0.55 8.40 9.03 2hwyA1 ASP 979 HA -0.10 0.10 0.74 -0.75 4.63 4.62 2hwyA1 ASP 979 HB2 -0.03 0.10 0.06 -0.04 2.71 2.79 2hwyA1 ASP 979 HB3 -0.04 -0.11 0.16 -0.04 2.70 2.67 2hwyA1 ASN 980 H -0.13 0.52 0.09 -0.55 8.53 8.47 2hwyA1 ASN 980 HA -0.13 0.53 1.01 -0.75 4.76 5.42 2hwyA1 ASN 980 HB2 -0.17 -0.05 0.03 -0.04 2.88 2.64 2hwyA1 ASN 980 HB3 -0.15 -0.11 0.04 -0.04 2.79 2.53 2hwyA1 ASN 980 HD21 -0.61 0.08 -0.13 -0.04 7.03 6.33 2hwyA1 ASN 980 HD22 -0.26 -0.08 -0.09 -0.04 7.74 7.26 2hwyA1 PRO 981 HA -0.02 -0.06 0.79 -0.51 4.44 4.64 2hwyA1 PRO 981 HB2 -0.00 0.15 0.17 -0.04 2.28 2.56 2hwyA1 PRO 981 HB3 -0.02 -0.01 0.03 -0.04 2.02 1.99 2hwyA1 PRO 981 HG2 -0.01 0.07 -0.24 -0.04 2.03 1.80 2hwyA1 PRO 981 HG3 -0.01 0.09 -0.14 -0.04 2.03 1.92 2hwyA1 PRO 981 HD2 -0.04 0.09 -0.10 -0.04 3.68 3.58 2hwyA1 PRO 981 HD3 -0.05 0.28 -0.18 -0.04 3.65 3.66 2hwyA1 SER 982 H 0.03 0.08 0.06 -0.55 8.46 8.09 2hwyA1 SER 982 HA -0.01 0.14 0.81 -0.75 4.49 4.68 2hwyA1 SER 982 HB2 0.06 0.03 -0.33 -0.04 3.95 3.67 2hwyA1 SER 982 HB3 0.06 -0.20 0.04 -0.04 3.93 3.80 2hwyA1 VAL 983 H 0.03 0.10 0.08 -0.55 8.24 7.89 2hwyA1 VAL 983 HA 0.01 -0.09 0.41 -0.75 4.13 3.71 2hwyA1 VAL 983 HB 0.01 0.09 0.25 -0.04 2.12 2.44 2hwyA1 VAL 983 HG13 0.01 0.01 -0.25 -0.04 0.97 0.70 2hwyA1 VAL 983 HG23 0.01 -0.01 0.04 -0.04 0.95 0.95 2hwyA1 LEU 984 H 0.01 0.05 0.00 -0.55 8.37 7.89 2hwyA1 LEU 984 HA 0.01 0.05 -0.06 -0.75 4.35 3.59 2hwyA1 LEU 984 HB2 0.00 -0.09 0.13 -0.04 1.64 1.64 2hwyA1 LEU 984 HB3 0.01 0.03 0.17 -0.04 1.64 1.81 2hwyA1 LEU 984 HG 0.01 -0.14 0.06 -0.04 1.64 1.54 2hwyA1 LEU 984 HD13 0.01 -0.01 0.03 -0.04 0.93 0.92 2hwyA1 LEU 984 HD23 0.02 0.05 -0.15 -0.04 0.89 0.77 2hwyA1 SER 985 H 0.01 0.10 0.03 -0.55 8.46 8.06 2hwyA1 SER 985 HA 0.01 0.27 0.85 -0.75 4.49 4.86 2hwyA1 SER 985 HB2 0.01 -0.02 0.04 -0.04 3.95 3.94 2hwyA1 SER 985 HB3 0.01 0.06 -0.02 -0.04 3.93 3.94 2hwyA1 GLY 986 H 0.01 0.37 0.06 -0.55 8.43 8.32 2hwyA1 GLY 986 HA2 0.01 0.11 0.41 -0.51 4.01 4.02 2hwyA1 GLY 986 HA3 0.01 0.09 -0.33 -0.51 4.01 3.27 2hwyA1 ALA 991 HA 0.04 -0.03 0.26 -0.75 4.34 3.86 2hwyA1 ALA 991 HB3 0.02 0.02 0.12 -0.04 1.41 1.54 2hwyA1 LEU 992 H 0.02 0.23 0.27 -0.55 8.37 8.35 2hwyA1 LEU 992 HA 0.02 0.12 0.67 -0.75 4.35 4.41 2hwyA1 LEU 992 HB2 0.01 -0.01 0.12 -0.04 1.64 1.71 2hwyA1 LEU 992 HB3 0.01 0.04 0.08 -0.04 1.64 1.73 2hwyA1 LEU 992 HG 0.01 -0.02 -0.10 -0.04 1.64 1.49 2hwyA1 LEU 992 HD13 0.01 0.00 -0.00 -0.04 0.93 0.90 2hwyA1 LEU 992 HD23 0.01 0.02 0.15 -0.04 0.89 1.03 2hwyA1 GLN 993 H 0.03 0.15 -0.12 -0.55 8.47 7.98 2hwyA1 GLN 993 HA -0.03 0.12 0.50 -0.75 4.36 4.20 2hwyA1 GLN 993 HB2 0.06 -0.00 0.03 -0.04 2.15 2.19 2hwyA1 GLN 993 HB3 0.02 0.04 -0.03 -0.04 2.02 2.00 2hwyA1 GLN 993 HG2 -0.02 0.04 0.00 -0.04 2.40 2.38 2hwyA1 GLN 993 HG3 0.01 -0.05 0.02 -0.04 2.39 2.33 2hwyA1 GLN 993 HE21 0.01 0.00 -0.00 -0.04 6.97 6.94 2hwyA1 GLN 993 HE22 0.00 0.00 -0.01 -0.04 7.69 7.65 2hwyA1 ALA 994 H 0.09 0.09 -0.32 -0.55 8.40 7.70 2hwyA1 ALA 994 HA 0.27 0.03 0.36 -0.75 4.34 4.25 2hwyA1 ALA 994 HB3 0.06 0.04 0.07 -0.04 1.41 1.55 2hwyA1 ALA 995 H 0.06 0.29 -0.11 -0.55 8.40 8.10 2hwyA1 ALA 995 HA 0.06 0.08 0.36 -0.75 4.34 4.08 2hwyA1 ALA 995 HB3 0.03 0.00 0.07 -0.04 1.41 1.48 2hwyA1 ALA 996 H 0.03 0.14 -0.57 -0.55 8.40 7.45 2hwyA1 ALA 996 HA -0.01 0.01 0.30 -0.75 4.34 3.89 2hwyA1 ALA 996 HB3 -0.07 0.01 0.12 -0.04 1.41 1.43 2hwyA1 HIS 997 H 0.09 0.40 -0.34 -0.55 8.41 8.01 2hwyA1 HIS 997 HA 0.01 -0.10 0.57 -0.75 4.63 4.36 2hwyA1 HIS 997 HB2 0.00 0.19 0.18 -0.04 3.26 3.60 2hwyA1 HIS 997 HB3 0.00 -0.12 0.03 -0.04 3.20 3.07 2hwyA1 HIS 997 HD2 -0.00 -0.04 0.02 -0.04 6.97 6.90 2hwyA1 HIS 997 HE1 0.01 -0.15 -0.18 -0.04 7.75 7.38 2hwyA1 ALA 998 H 0.05 0.01 0.23 -0.55 8.40 8.14 2hwyA1 ALA 998 HA 0.03 0.19 -0.19 -0.75 4.34 3.61 2hwyA1 ALA 998 HB3 0.01 -0.01 0.13 -0.04 1.41 1.51 2hwyA1 SER 999 H 0.06 0.06 -0.06 -0.55 8.46 7.97 2hwyA1 SER 999 HA 0.04 0.12 0.28 -0.75 4.49 4.17 2hwyA1 SER 999 HB2 0.04 0.01 0.01 -0.04 3.95 3.97 2hwyA1 SER 999 HB3 0.03 0.03 0.13 -0.04 3.93 4.07 2hwyA1 VAL 1000 H 0.04 0.35 -0.18 -0.55 8.24 7.91 2hwyA1 VAL 1000 HA 0.04 0.28 1.00 -0.75 4.13 4.71 2hwyA1 VAL 1000 HB 0.02 -0.03 -0.09 -0.04 2.12 1.98 2hwyA1 VAL 1000 HG13 0.01 0.06 -0.32 -0.04 0.97 0.68 2hwyA1 VAL 1000 HG23 0.02 -0.03 -0.32 -0.04 0.95 0.58 2hwyA1 ASP 1001 H 0.04 0.37 0.24 -0.55 8.40 8.50 2hwyA1 ASP 1001 HA 0.04 0.12 0.62 -0.75 4.63 4.65 2hwyA1 ASP 1001 HB2 0.06 0.04 0.18 -0.04 2.71 2.95 2hwyA1 ASP 1001 HB3 0.06 -0.04 -0.04 -0.04 2.70 2.64 2hwyA1 ILE 1002 H 0.03 0.26 0.17 -0.55 8.25 8.16 2hwyA1 ILE 1002 HA -0.01 0.18 0.84 -0.75 4.18 4.43 2hwyA1 ILE 1002 HB 0.02 -0.01 0.15 -0.04 1.89 2.01 2hwyA1 ILE 1002 HG12 -0.00 0.04 -0.14 -0.04 1.49 1.35 2hwyA1 ILE 1002 HG13 0.02 0.17 -0.19 -0.04 1.21 1.17 2hwyA1 ILE 1002 HG23 -0.00 -0.03 -0.17 -0.04 0.93 0.68 2hwyA1 ILE 1002 HD13 0.01 -0.03 -0.11 -0.04 0.88 0.70 2hwyA1 LYS 1003 H -0.02 0.71 0.19 -0.55 8.42 8.75 2hwyA1 LYS 1003 HA 0.04 0.11 0.81 -0.75 4.32 4.53 2hwyA1 LYS 1003 HB2 0.15 0.04 -0.03 -0.04 1.87 1.98 2hwyA1 LYS 1003 HB3 0.14 -0.06 -0.02 -0.04 1.79 1.80 2hwyA1 LYS 1003 HG2 0.09 -0.08 -0.43 -0.04 1.46 1.00 2hwyA1 LYS 1003 HG3 0.18 0.04 -0.13 -0.04 1.46 1.52 2hwyA1 LYS 1003 HD2 0.07 -0.07 -0.02 -0.04 1.69 1.63 2hwyA1 LYS 1003 HD3 0.05 0.18 0.06 -0.04 1.68 1.93 2hwyA1 LYS 1003 HE2 0.07 0.01 -0.07 -0.04 2.99 2.97 2hwyA1 LYS 1003 HE3 0.05 -0.02 -0.03 -0.04 2.99 2.95 2hwyA1 ASN 1004 H 0.03 0.13 0.08 -0.55 8.53 8.22 2hwyA1 ASN 1004 HA -0.02 0.20 0.47 -0.75 4.76 4.65 2hwyA1 ASN 1004 HB2 -0.00 0.05 0.05 -0.04 2.88 2.94 2hwyA1 ASN 1004 HB3 0.01 -0.02 0.14 -0.04 2.79 2.88 2hwyA1 ASN 1004 HD21 -0.09 -0.00 0.12 -0.04 7.03 7.02 2hwyA1 ASN 1004 HD22 -0.03 -0.00 -0.00 -0.04 7.74 7.66 2hwyA1 VAL 1005 H -0.09 0.62 0.29 -0.55 8.24 8.51 2hwyA1 VAL 1005 HA -0.06 0.14 0.37 -0.75 4.13 3.82 2hwyA1 VAL 1005 HB -0.22 0.02 -0.04 -0.04 2.12 1.83 2hwyA1 VAL 1005 HG13 -0.10 0.02 -0.02 -0.04 0.97 0.84 2hwyA1 VAL 1005 HG23 -0.30 0.07 0.07 -0.04 0.95 0.75 2hwyA1 LEU 1006 H -0.17 0.07 -0.08 -0.55 8.37 7.65 2hwyA1 LEU 1006 HA 0.12 0.13 0.46 -0.75 4.35 4.31 2hwyA1 LEU 1006 HB2 -0.01 -0.03 -0.00 -0.04 1.64 1.55 2hwyA1 LEU 1006 HB3 0.06 0.08 0.04 -0.04 1.64 1.79 2hwyA1 LEU 1006 HG -0.32 -0.07 0.05 -0.04 1.64 1.26 2hwyA1 LEU 1006 HD13 0.08 0.02 0.01 -0.04 0.93 1.00 2hwyA1 LEU 1006 HD23 -0.01 0.01 -0.06 -0.04 0.89 0.79 2hwyA1 ASP 1007 H 0.03 -0.01 -0.35 -0.55 8.40 7.53 2hwyA1 ASP 1007 HA 0.05 0.10 0.56 -0.75 4.63 4.59 2hwyA1 ASP 1007 HB2 0.03 -0.11 0.09 -0.04 2.71 2.69 2hwyA1 ASP 1007 HB3 0.06 0.05 0.11 -0.04 2.70 2.89 2hwyA1 PHE 1008 H 0.20 0.75 -0.11 -0.55 8.34 8.63 2hwyA1 PHE 1008 HA 0.03 0.04 0.31 -0.75 4.62 4.25 2hwyA1 PHE 1008 HB2 -0.04 -0.03 -0.08 -0.04 3.15 2.96 2hwyA1 PHE 1008 HB3 -0.04 0.09 0.05 -0.04 3.06 3.12 2hwyA1 PHE 1008 HD2 -0.08 -0.01 -0.20 -0.04 7.28 6.94 2hwyA1 PHE 1008 HE2 -0.45 0.02 -0.13 -0.04 7.38 6.78 2hwyA1 PHE 1008 HZ -0.83 0.06 -0.14 -0.04 7.32 6.38 2hwyA1 TYR 1009 H 0.30 0.43 -0.22 -0.55 8.29 8.25 2hwyA1 TYR 1009 HA 0.19 0.06 0.20 -0.75 4.56 4.26 2hwyA1 TYR 1009 HB2 0.09 0.00 0.04 -0.04 3.06 3.16 2hwyA1 TYR 1009 HB3 0.07 -0.07 0.11 -0.04 2.98 3.05 2hwyA1 TYR 1009 HD2 0.11 -0.02 -0.07 -0.04 7.15 7.13 2hwyA1 TYR 1009 HE2 0.21 -0.01 -0.05 -0.04 6.85 6.96 2hwyA1 LYS 1010 H 0.12 0.50 -0.13 -0.55 8.42 8.36 2hwyA1 LYS 1010 HA -0.13 0.07 0.50 -0.75 4.32 4.01 2hwyA1 LYS 1010 HB2 0.03 0.02 0.15 -0.04 1.87 2.04 2hwyA1 LYS 1010 HB3 0.00 -0.05 0.06 -0.04 1.79 1.76 2hwyA1 LYS 1010 HG2 0.15 -0.04 -0.01 -0.04 1.46 1.51 2hwyA1 LYS 1010 HG3 0.12 0.14 0.11 -0.04 1.46 1.78 2hwyA1 LYS 1010 HD2 0.09 -0.08 -0.01 -0.04 1.69 1.65 2hwyA1 LYS 1010 HD3 0.04 -0.02 -0.00 -0.04 1.68 1.66 2hwyA1 LYS 1010 HE2 0.03 0.08 0.01 -0.04 2.99 3.07 2hwyA1 LYS 1010 HE3 0.09 -0.03 -0.01 -0.04 2.99 3.00 2hwyA1 GLN 1011 H -0.02 0.46 -0.25 -0.55 8.47 8.12 2hwyA1 GLN 1011 HA -0.06 -0.03 0.48 -0.75 4.36 4.00 2hwyA1 GLN 1011 HB2 -0.09 0.12 0.13 -0.04 2.15 2.27 2hwyA1 GLN 1011 HB3 -0.10 -0.04 -0.07 -0.04 2.02 1.77 2hwyA1 GLN 1011 HG2 -0.03 -0.03 0.03 -0.04 2.40 2.33 2hwyA1 GLN 1011 HG3 -0.01 -0.03 -0.00 -0.04 2.39 2.30 2hwyA1 GLN 1011 HE21 -0.00 -0.02 -0.02 -0.04 6.97 6.89 2hwyA1 GLN 1011 HE22 -0.01 -0.03 -0.02 -0.04 7.69 7.60 2hwyA1 TRP 1012 H -0.02 0.37 -0.37 -0.55 7.97 7.41 2hwyA1 TRP 1012 HA -0.21 0.02 0.07 -0.75 4.62 3.75 2hwyA1 TRP 1012 HB2 -0.41 0.07 0.00 -0.04 3.23 2.85 2hwyA1 TRP 1012 HB3 -0.21 0.08 0.08 -0.04 3.23 3.14 2hwyA1 TRP 1012 HD1 0.01 0.00 -0.06 -0.04 7.22 7.13 2hwyA1 TRP 1012 HE1 0.18 0.02 -0.05 -0.04 10.20 10.31 2hwyA1 TRP 1012 HE3 0.01 0.04 -0.01 -0.04 7.59 7.58 2hwyA1 TRP 1012 HZ2 0.05 -0.01 -0.01 -0.04 7.44 7.43 2hwyA1 TRP 1012 HZ3 0.18 -0.03 -0.06 -0.04 7.13 7.18 2hwyA1 TRP 1012 HH2 0.10 0.02 -0.00 -0.04 7.19 7.28