============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 1 1.000 19.226 3.442 65.586 -99.200 -91.000 HIS 18 0.900 40.827 13.554 66.684 -99.200 -91.000 HIS 24 0.900 33.068 4.660 82.484 -99.200 -91.000 TYR 30 0.840 25.638 10.195 76.550 -99.200 -91.000 HIS 33 0.900 19.449 7.562 74.167 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1h3oA1 PHE 870 HA -0.01 -0.03 0.19 -0.75 4.62 4.02 1h3oA1 PHE 870 HB2 -0.01 -0.01 0.03 -0.04 3.15 3.13 1h3oA1 PHE 870 HB3 0.00 -0.05 0.03 -0.04 3.06 3.00 1h3oA1 PHE 870 HD2 -0.00 -0.01 -0.06 -0.04 7.28 7.18 1h3oA1 PHE 870 HE2 -0.00 0.01 -0.06 -0.04 7.38 7.29 1h3oA1 PHE 870 HZ -0.00 0.02 -0.03 -0.04 7.32 7.27 1h3oA1 LEU 871 H 0.14 0.07 0.07 -0.55 8.37 8.10 1h3oA1 LEU 871 HA -0.17 0.14 0.60 -0.75 4.35 4.16 1h3oA1 LEU 871 HB2 0.06 -0.03 -0.01 -0.04 1.64 1.62 1h3oA1 LEU 871 HB3 0.01 -0.04 0.03 -0.04 1.64 1.60 1h3oA1 LEU 871 HG 0.28 0.06 0.04 -0.04 1.64 1.97 1h3oA1 LEU 871 HD13 0.08 -0.01 -0.04 -0.04 0.93 0.92 1h3oA1 LEU 871 HD23 0.07 0.01 -0.04 -0.04 0.89 0.89 1h3oA1 LEU 872 H -0.06 0.14 0.11 -0.55 8.37 8.02 1h3oA1 LEU 872 HA -0.04 0.10 0.51 -0.75 4.35 4.18 1h3oA1 LEU 872 HB2 -0.03 -0.02 0.19 -0.04 1.64 1.73 1h3oA1 LEU 872 HB3 -0.02 -0.05 0.04 -0.04 1.64 1.57 1h3oA1 LEU 872 HG -0.07 0.05 0.07 -0.04 1.64 1.64 1h3oA1 LEU 872 HD13 -0.03 0.01 0.03 -0.04 0.93 0.89 1h3oA1 LEU 872 HD23 -0.05 0.02 0.00 -0.04 0.89 0.83 1h3oA1 GLN 873 H -0.01 0.25 0.20 -0.55 8.47 8.37 1h3oA1 GLN 873 HA 0.01 0.05 0.24 -0.75 4.36 3.91 1h3oA1 GLN 873 HB2 0.01 0.10 0.12 -0.04 2.15 2.34 1h3oA1 GLN 873 HB3 0.00 -0.03 0.16 -0.04 2.02 2.11 1h3oA1 GLN 873 HG2 0.01 0.00 -0.19 -0.04 2.40 2.18 1h3oA1 GLN 873 HG3 0.02 -0.06 -0.10 -0.04 2.39 2.21 1h3oA1 GLN 873 HE21 0.02 0.01 -0.02 -0.04 6.97 6.94 1h3oA1 GLN 873 HE22 0.02 -0.01 -0.03 -0.04 7.69 7.62 1h3oA1 ALA 874 H -0.00 0.11 -0.05 -0.55 8.40 7.92 1h3oA1 ALA 874 HA 0.01 0.06 0.43 -0.75 4.34 4.09 1h3oA1 ALA 874 HB3 -0.00 0.03 0.08 -0.04 1.41 1.47 1h3oA1 PRO 875 HA 0.00 0.06 0.47 -0.51 4.44 4.47 1h3oA1 PRO 875 HB2 -0.00 0.06 -0.02 -0.04 2.28 2.28 1h3oA1 PRO 875 HB3 -0.00 0.04 0.08 -0.04 2.02 2.10 1h3oA1 PRO 875 HG2 -0.01 0.15 0.05 -0.04 2.03 2.18 1h3oA1 PRO 875 HG3 -0.01 0.05 0.04 -0.04 2.03 2.07 1h3oA1 PRO 875 HD2 -0.01 -0.06 -0.20 -0.04 3.68 3.38 1h3oA1 PRO 875 HD3 -0.01 0.13 0.07 -0.04 3.65 3.80 1h3oA1 LEU 876 H 0.01 0.52 -0.28 -0.55 8.37 8.06 1h3oA1 LEU 876 HA 0.02 0.03 0.39 -0.75 4.35 4.03 1h3oA1 LEU 876 HB2 0.02 0.01 -0.02 -0.04 1.64 1.61 1h3oA1 LEU 876 HB3 0.02 0.09 0.06 -0.04 1.64 1.77 1h3oA1 LEU 876 HG 0.04 -0.04 -0.25 -0.04 1.64 1.35 1h3oA1 LEU 876 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.88 1h3oA1 LEU 876 HD23 0.05 -0.01 -0.11 -0.04 0.89 0.78 1h3oA1 GLN 877 H 0.02 0.65 -0.04 -0.55 8.47 8.56 1h3oA1 GLN 877 HA 0.03 -0.04 0.38 -0.75 4.36 3.97 1h3oA1 GLN 877 HB2 0.02 0.15 0.21 -0.04 2.15 2.48 1h3oA1 GLN 877 HB3 0.01 0.11 0.21 -0.04 2.02 2.31 1h3oA1 GLN 877 HG2 0.01 -0.00 -0.07 -0.04 2.40 2.30 1h3oA1 GLN 877 HG3 0.02 -0.05 0.07 -0.04 2.39 2.40 1h3oA1 GLN 877 HE21 0.01 -0.02 0.01 -0.04 6.97 6.93 1h3oA1 GLN 877 HE22 0.01 0.01 0.02 -0.04 7.69 7.68 1h3oA1 ARG 878 H 0.01 0.53 -0.10 -0.55 8.46 8.35 1h3oA1 ARG 878 HA 0.01 0.01 0.40 -0.75 4.34 4.00 1h3oA1 ARG 878 HB2 0.01 0.04 0.18 -0.04 1.90 2.09 1h3oA1 ARG 878 HB3 0.01 0.00 -0.04 -0.04 1.80 1.73 1h3oA1 ARG 878 HG2 0.01 -0.00 0.02 -0.04 1.67 1.65 1h3oA1 ARG 878 HG3 0.01 -0.03 0.04 -0.04 1.67 1.64 1h3oA1 ARG 878 HD2 0.00 -0.02 -0.03 -0.04 3.22 3.14 1h3oA1 ARG 878 HD3 0.01 0.06 -0.07 -0.04 3.22 3.18 1h3oA1 ARG 879 H 0.02 0.72 -0.10 -0.55 8.46 8.54 1h3oA1 ARG 879 HA 0.02 0.01 0.46 -0.75 4.34 4.08 1h3oA1 ARG 879 HB2 0.01 0.03 0.13 -0.04 1.90 2.02 1h3oA1 ARG 879 HB3 0.02 0.06 0.13 -0.04 1.80 1.96 1h3oA1 ARG 879 HG2 0.02 -0.01 -0.08 -0.04 1.67 1.56 1h3oA1 ARG 879 HG3 0.02 -0.05 0.10 -0.04 1.67 1.70 1h3oA1 ARG 879 HD2 0.01 -0.01 -0.00 -0.04 3.22 3.19 1h3oA1 ARG 879 HD3 0.01 -0.00 0.01 -0.04 3.22 3.19 1h3oA1 ILE 880 H 0.02 0.68 -0.10 -0.55 8.25 8.30 1h3oA1 ILE 880 HA 0.02 0.02 0.46 -0.75 4.18 3.93 1h3oA1 ILE 880 HB 0.03 0.11 0.15 -0.04 1.89 2.13 1h3oA1 ILE 880 HG12 0.03 -0.03 -0.01 -0.04 1.49 1.44 1h3oA1 ILE 880 HG13 0.03 0.19 0.02 -0.04 1.21 1.40 1h3oA1 ILE 880 HG23 0.04 -0.02 -0.17 -0.04 0.93 0.74 1h3oA1 ILE 880 HD13 0.05 -0.03 -0.09 -0.04 0.88 0.76 1h3oA1 LEU 881 H 0.02 0.64 -0.01 -0.55 8.37 8.48 1h3oA1 LEU 881 HA 0.03 -0.01 0.29 -0.75 4.35 3.90 1h3oA1 LEU 881 HB2 0.02 0.12 0.18 -0.04 1.64 1.91 1h3oA1 LEU 881 HB3 0.02 -0.02 -0.01 -0.04 1.64 1.59 1h3oA1 LEU 881 HG 0.02 -0.01 0.04 -0.04 1.64 1.65 1h3oA1 LEU 881 HD13 0.01 -0.02 -0.15 -0.04 0.93 0.73 1h3oA1 LEU 881 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.83 1h3oA1 GLU 882 H 0.02 0.45 -0.40 -0.55 8.60 8.14 1h3oA1 GLU 882 HA 0.03 0.00 0.40 -0.75 4.29 3.97 1h3oA1 GLU 882 HB2 0.02 0.08 0.12 -0.04 2.09 2.26 1h3oA1 GLU 882 HB3 0.03 0.11 0.17 -0.04 1.99 2.25 1h3oA1 GLU 882 HG2 0.03 -0.02 -0.09 -0.04 2.34 2.21 1h3oA1 GLU 882 HG3 0.02 -0.04 0.02 -0.04 2.34 2.29 1h3oA1 ILE 883 H 0.04 0.56 -0.06 -0.55 8.25 8.24 1h3oA1 ILE 883 HA 0.10 0.00 0.47 -0.75 4.18 4.00 1h3oA1 ILE 883 HB 0.03 0.08 0.14 -0.04 1.89 2.10 1h3oA1 ILE 883 HG12 0.04 -0.06 0.05 -0.04 1.49 1.47 1h3oA1 ILE 883 HG13 0.03 0.34 0.16 -0.04 1.21 1.71 1h3oA1 ILE 883 HG23 -0.01 -0.02 -0.06 -0.04 0.93 0.80 1h3oA1 ILE 883 HD13 0.01 -0.04 -0.01 -0.04 0.88 0.80 1h3oA1 GLY 884 H 0.06 0.50 -0.29 -0.55 8.43 8.16 1h3oA1 GLY 884 HA2 0.10 0.01 0.37 -0.51 4.01 3.98 1h3oA1 GLY 884 HA3 0.06 0.07 0.23 -0.51 4.01 3.85 1h3oA1 LYS 885 H 0.05 0.41 -0.14 -0.55 8.42 8.18 1h3oA1 LYS 885 HA 0.02 0.11 0.37 -0.75 4.32 4.07 1h3oA1 LYS 885 HB2 0.02 0.18 0.15 -0.04 1.87 2.18 1h3oA1 LYS 885 HB3 0.01 -0.07 -0.01 -0.04 1.79 1.67 1h3oA1 LYS 885 HG2 0.01 -0.04 0.08 -0.04 1.46 1.47 1h3oA1 LYS 885 HG3 0.02 0.15 0.10 -0.04 1.46 1.70 1h3oA1 LYS 885 HD2 0.01 0.01 0.03 -0.04 1.69 1.70 1h3oA1 LYS 885 HD3 0.01 -0.05 0.02 -0.04 1.68 1.61 1h3oA1 LYS 885 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 1h3oA1 LYS 885 HE3 0.01 -0.05 -0.00 -0.04 2.99 2.90 1h3oA1 LYS 886 H 0.05 0.31 -0.40 -0.55 8.42 7.82 1h3oA1 LYS 886 HA -0.12 0.02 0.47 -0.75 4.32 3.94 1h3oA1 LYS 886 HB2 0.03 0.20 0.08 -0.04 1.87 2.14 1h3oA1 LYS 886 HB3 -0.35 -0.07 0.12 -0.04 1.79 1.45 1h3oA1 LYS 886 HG2 0.00 -0.05 0.04 -0.04 1.46 1.41 1h3oA1 LYS 886 HG3 -0.05 -0.05 0.04 -0.04 1.46 1.36 1h3oA1 LYS 886 HD2 0.01 -0.15 0.02 -0.04 1.69 1.53 1h3oA1 LYS 886 HD3 0.06 0.13 0.14 -0.04 1.68 1.97 1h3oA1 LYS 886 HE2 0.02 -0.07 -0.01 -0.04 2.99 2.89 1h3oA1 LYS 886 HE3 0.00 -0.07 -0.00 -0.04 2.99 2.88 1h3oA1 HIS 887 H 0.09 0.68 -0.53 -0.55 8.41 8.10 1h3oA1 HIS 887 HA 0.01 0.14 0.93 -0.75 4.63 4.95 1h3oA1 HIS 887 HB2 0.01 0.01 0.17 -0.04 3.26 3.41 1h3oA1 HIS 887 HB3 0.01 -0.07 0.15 -0.04 3.20 3.25 1h3oA1 HIS 887 HD2 0.01 -0.05 -0.00 -0.04 6.97 6.88 1h3oA1 HIS 887 HE1 0.01 -0.06 -0.01 -0.04 7.75 7.64 1h3oA1 GLY 888 H -0.00 0.22 -0.09 -0.55 8.43 8.01 1h3oA1 GLY 888 HA2 0.01 -0.00 0.29 -0.51 4.01 3.80 1h3oA1 GLY 888 HA3 0.03 -0.02 0.32 -0.51 4.01 3.83 1h3oA1 ILE 889 H 0.05 0.48 -0.54 -0.55 8.25 7.69 1h3oA1 ILE 889 HA 0.03 0.10 1.03 -0.75 4.18 4.59 1h3oA1 ILE 889 HB 0.05 -0.04 0.04 -0.04 1.89 1.91 1h3oA1 ILE 889 HG12 0.06 0.32 -0.03 -0.04 1.49 1.79 1h3oA1 ILE 889 HG13 0.04 -0.08 0.01 -0.04 1.21 1.14 1h3oA1 ILE 889 HG23 0.03 -0.05 -0.20 -0.04 0.93 0.67 1h3oA1 ILE 889 HD13 0.03 0.02 0.01 -0.04 0.88 0.90 1h3oA1 THR 890 H 0.02 0.07 0.18 -0.55 8.28 8.00 1h3oA1 THR 890 HA 0.02 0.21 0.75 -0.75 4.39 4.61 1h3oA1 THR 890 HB 0.01 -0.04 0.01 -0.04 4.32 4.26 1h3oA1 THR 890 HG23 0.01 -0.00 -0.00 -0.04 1.22 1.18 1h3oA1 GLU 891 H 0.02 0.06 0.16 -0.55 8.60 8.29 1h3oA1 GLU 891 HA 0.01 0.24 0.81 -0.75 4.29 4.60 1h3oA1 GLU 891 HB2 0.01 -0.04 -0.01 -0.04 2.09 2.01 1h3oA1 GLU 891 HB3 0.01 -0.02 -0.01 -0.04 1.99 1.92 1h3oA1 GLU 891 HG2 0.00 0.03 0.05 -0.04 2.34 2.39 1h3oA1 GLU 891 HG3 0.01 0.05 -0.27 -0.04 2.34 2.08 1h3oA1 LEU 892 H 0.01 0.28 0.10 -0.55 8.37 8.22 1h3oA1 LEU 892 HA 0.05 0.09 0.69 -0.75 4.35 4.42 1h3oA1 LEU 892 HB2 0.05 0.00 0.01 -0.04 1.64 1.67 1h3oA1 LEU 892 HB3 0.04 0.10 -0.22 -0.04 1.64 1.52 1h3oA1 LEU 892 HG 0.02 -0.05 -0.00 -0.04 1.64 1.57 1h3oA1 LEU 892 HD13 0.04 -0.02 -0.20 -0.04 0.93 0.71 1h3oA1 LEU 892 HD23 0.03 0.02 -0.13 -0.04 0.89 0.77 1h3oA1 HIS 893 H 0.13 0.13 0.10 -0.55 8.41 8.23 1h3oA1 HIS 893 HA 0.00 0.11 0.42 -0.75 4.63 4.41 1h3oA1 HIS 893 HB2 -0.01 0.05 0.13 -0.04 3.26 3.40 1h3oA1 HIS 893 HB3 -0.01 -0.08 0.01 -0.04 3.20 3.08 1h3oA1 HIS 893 HD2 -0.01 0.03 0.03 -0.04 6.97 6.97 1h3oA1 HIS 893 HE1 -0.01 0.01 0.03 -0.04 7.75 7.74 1h3oA1 PRO 894 HA 0.01 0.14 0.48 -0.51 4.44 4.56 1h3oA1 PRO 894 HB2 0.01 0.03 0.09 -0.04 2.28 2.36 1h3oA1 PRO 894 HB3 -0.05 0.09 0.16 -0.04 2.02 2.18 1h3oA1 PRO 894 HG2 -0.03 -0.12 0.16 -0.04 2.03 2.00 1h3oA1 PRO 894 HG3 -0.20 0.11 0.13 -0.04 2.03 2.03 1h3oA1 PRO 894 HD2 -1.24 0.07 0.26 -0.04 3.68 2.73 1h3oA1 PRO 894 HD3 -0.29 0.20 0.24 -0.04 3.65 3.76 1h3oA1 ASP 895 H 0.20 0.19 0.01 -0.55 8.40 8.24 1h3oA1 ASP 895 HA 0.08 0.05 0.41 -0.75 4.63 4.42 1h3oA1 ASP 895 HB2 0.08 0.01 0.13 -0.04 2.71 2.90 1h3oA1 ASP 895 HB3 0.08 0.06 0.12 -0.04 2.70 2.91 1h3oA1 VAL 896 H 0.12 0.39 -0.91 -0.55 8.24 7.30 1h3oA1 VAL 896 HA 0.11 0.04 0.39 -0.75 4.13 3.91 1h3oA1 VAL 896 HB 0.09 0.26 0.04 -0.04 2.12 2.46 1h3oA1 VAL 896 HG13 0.08 -0.00 -0.12 -0.04 0.97 0.89 1h3oA1 VAL 896 HG23 0.08 -0.05 -0.01 -0.04 0.95 0.93 1h3oA1 VAL 897 H 0.08 0.47 -0.07 -0.55 8.24 8.17 1h3oA1 VAL 897 HA 0.07 0.08 0.35 -0.75 4.13 3.87 1h3oA1 VAL 897 HB 0.05 -0.03 0.11 -0.04 2.12 2.22 1h3oA1 VAL 897 HG13 0.04 0.00 -0.13 -0.04 0.97 0.84 1h3oA1 VAL 897 HG23 0.04 0.05 0.09 -0.04 0.95 1.09 1h3oA1 SER 898 H 0.09 0.14 -0.16 -0.55 8.46 7.98 1h3oA1 SER 898 HA 0.08 0.07 0.41 -0.75 4.49 4.29 1h3oA1 SER 898 HB2 0.07 -0.02 0.11 -0.04 3.95 4.06 1h3oA1 SER 898 HB3 0.11 0.11 0.12 -0.04 3.93 4.23 1h3oA1 TYR 899 H 0.22 0.44 -0.27 -0.55 8.29 8.14 1h3oA1 TYR 899 HA 0.10 0.02 0.37 -0.75 4.56 4.30 1h3oA1 TYR 899 HB2 0.04 0.06 0.12 -0.04 3.06 3.24 1h3oA1 TYR 899 HB3 0.03 0.12 0.15 -0.04 2.98 3.24 1h3oA1 TYR 899 HD2 0.03 0.01 -0.02 -0.04 7.15 7.12 1h3oA1 TYR 899 HE2 -0.02 0.02 -0.02 -0.04 6.85 6.79 1h3oA1 VAL 900 H 0.13 0.59 -0.12 -0.55 8.24 8.28 1h3oA1 VAL 900 HA -0.05 0.02 0.44 -0.75 4.13 3.78 1h3oA1 VAL 900 HB 0.06 0.12 0.14 -0.04 2.12 2.40 1h3oA1 VAL 900 HG13 0.02 -0.01 -0.10 -0.04 0.97 0.83 1h3oA1 VAL 900 HG23 0.08 0.05 0.04 -0.04 0.95 1.09 1h3oA1 SER 901 H 0.07 0.50 -0.24 -0.55 8.46 8.24 1h3oA1 SER 901 HA 0.10 -0.01 0.41 -0.75 4.49 4.24 1h3oA1 SER 901 HB2 0.08 0.00 0.08 -0.04 3.95 4.07 1h3oA1 SER 901 HB3 0.09 0.19 0.21 -0.04 3.93 4.38 1h3oA1 HIS 902 H 0.10 0.56 -0.13 -0.55 8.41 8.39 1h3oA1 HIS 902 HA -0.07 0.03 0.47 -0.75 4.63 4.31 1h3oA1 HIS 902 HB2 -0.03 0.06 0.14 -0.04 3.26 3.38 1h3oA1 HIS 902 HB3 -0.19 0.14 0.20 -0.04 3.20 3.30 1h3oA1 HIS 902 HD2 0.02 -0.02 -0.01 -0.04 6.97 6.92 1h3oA1 HIS 902 HE1 -0.06 0.00 -0.01 -0.04 7.75 7.64 1h3oA1 ALA 903 H -0.20 0.63 -0.03 -0.55 8.40 8.26 1h3oA1 ALA 903 HA -0.28 0.01 0.42 -0.75 4.34 3.74 1h3oA1 ALA 903 HB3 -0.27 0.03 0.13 -0.04 1.41 1.25 1h3oA1 THR 904 H -0.04 0.58 -0.21 -0.55 8.28 8.06 1h3oA1 THR 904 HA -0.03 0.01 0.45 -0.75 4.39 4.07 1h3oA1 THR 904 HB 0.09 0.11 0.12 -0.04 4.32 4.60 1h3oA1 THR 904 HG23 0.09 -0.02 -0.04 -0.04 1.22 1.20 1h3oA1 GLN 905 H -0.07 0.42 -0.29 -0.55 8.47 7.99 1h3oA1 GLN 905 HA -0.61 0.02 0.50 -0.75 4.36 3.52 1h3oA1 GLN 905 HB2 -0.46 0.07 0.15 -0.04 2.15 1.87 1h3oA1 GLN 905 HB3 -0.14 0.15 0.21 -0.04 2.02 2.20 1h3oA1 GLN 905 HG2 -1.00 -0.05 0.08 -0.04 2.40 1.38 1h3oA1 GLN 905 HG3 -0.68 0.00 0.03 -0.04 2.39 1.70 1h3oA1 GLN 905 HE21 -0.11 -0.00 -0.06 -0.04 6.97 6.76 1h3oA1 GLN 905 HE22 -0.25 -0.03 -0.02 -0.04 7.69 7.35 1h3oA1 GLN 906 H -0.12 0.47 -0.15 -0.55 8.47 8.11 1h3oA1 GLN 906 HA -0.10 0.03 0.48 -0.75 4.36 4.01 1h3oA1 GLN 906 HB2 -0.15 0.15 0.20 -0.04 2.15 2.31 1h3oA1 GLN 906 HB3 -0.11 -0.04 0.00 -0.04 2.02 1.83 1h3oA1 GLN 906 HG2 -0.17 0.17 0.06 -0.04 2.40 2.42 1h3oA1 GLN 906 HG3 -0.25 -0.04 0.01 -0.04 2.39 2.06 1h3oA1 GLN 906 HE21 -0.01 -0.00 -0.03 -0.04 6.97 6.88 1h3oA1 GLN 906 HE22 0.01 0.01 -0.09 -0.04 7.69 7.58 1h3oA1 ARG 907 H -0.09 0.57 -0.04 -0.55 8.46 8.35 1h3oA1 ARG 907 HA -0.05 0.01 0.42 -0.75 4.34 3.97 1h3oA1 ARG 907 HB2 -0.04 -0.02 0.12 -0.04 1.90 1.91 1h3oA1 ARG 907 HB3 -0.05 0.07 0.24 -0.04 1.80 2.02 1h3oA1 ARG 907 HG2 -0.01 -0.00 -0.00 -0.04 1.67 1.61 1h3oA1 ARG 907 HG3 -0.02 0.02 -0.49 -0.04 1.67 1.14 1h3oA1 ARG 907 HD2 -0.02 -0.01 0.00 -0.04 3.22 3.15 1h3oA1 ARG 907 HD3 -0.01 -0.01 -0.04 -0.04 3.22 3.12 1h3oA1 LEU 908 H -0.07 0.56 -0.16 -0.55 8.37 8.16 1h3oA1 LEU 908 HA -0.02 0.01 0.46 -0.75 4.35 4.05 1h3oA1 LEU 908 HB2 -0.08 0.11 0.16 -0.04 1.64 1.79 1h3oA1 LEU 908 HB3 0.01 -0.05 0.02 -0.04 1.64 1.59 1h3oA1 LEU 908 HG 0.03 0.12 0.09 -0.04 1.64 1.84 1h3oA1 LEU 908 HD13 0.17 -0.01 -0.01 -0.04 0.93 1.03 1h3oA1 LEU 908 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.85 1h3oA1 GLN 909 H -0.12 0.58 -0.17 -0.55 8.47 8.22 1h3oA1 GLN 909 HA -0.06 -0.02 0.41 -0.75 4.36 3.94 1h3oA1 GLN 909 HB2 -0.13 0.10 0.16 -0.04 2.15 2.24 1h3oA1 GLN 909 HB3 -0.08 0.03 0.20 -0.04 2.02 2.12 1h3oA1 GLN 909 HG2 -0.04 -0.02 -0.16 -0.04 2.40 2.13 1h3oA1 GLN 909 HG3 -0.05 -0.03 0.05 -0.04 2.39 2.32 1h3oA1 GLN 909 HE21 -0.02 -0.03 -0.02 -0.04 6.97 6.85 1h3oA1 GLN 909 HE22 -0.03 0.01 -0.06 -0.04 7.69 7.56 1h3oA1 ASN 910 H -0.05 0.64 -0.15 -0.55 8.53 8.42 1h3oA1 ASN 910 HA -0.03 0.02 0.47 -0.75 4.76 4.47 1h3oA1 ASN 910 HB2 -0.04 -0.02 0.11 -0.04 2.88 2.90 1h3oA1 ASN 910 HB3 -0.03 0.13 0.17 -0.04 2.79 3.01 1h3oA1 ASN 910 HD21 -0.02 -0.02 -0.07 -0.04 7.03 6.88 1h3oA1 ASN 910 HD22 -0.02 0.03 -0.05 -0.04 7.74 7.66 1h3oA1 LEU 911 H -0.02 0.45 -0.08 -0.55 8.37 8.17 1h3oA1 LEU 911 HA -0.01 0.02 0.41 -0.75 4.35 4.01 1h3oA1 LEU 911 HB2 -0.01 0.09 0.20 -0.04 1.64 1.87 1h3oA1 LEU 911 HB3 -0.00 -0.03 0.02 -0.04 1.64 1.58 1h3oA1 LEU 911 HG -0.02 0.12 0.11 -0.04 1.64 1.82 1h3oA1 LEU 911 HD13 -0.00 -0.02 -0.02 -0.04 0.93 0.84 1h3oA1 LEU 911 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.85 1h3oA1 VAL 912 H -0.01 0.62 -0.11 -0.55 8.24 8.19 1h3oA1 VAL 912 HA -0.00 -0.00 0.39 -0.75 4.13 3.77 1h3oA1 VAL 912 HB -0.01 0.10 0.15 -0.04 2.12 2.32 1h3oA1 VAL 912 HG13 0.00 -0.02 -0.10 -0.04 0.97 0.82 1h3oA1 VAL 912 HG23 0.01 0.05 0.05 -0.04 0.95 1.02 1h3oA1 GLU 913 H -0.02 0.55 -0.11 -0.55 8.60 8.48 1h3oA1 GLU 913 HA -0.01 -0.02 0.38 -0.75 4.29 3.90 1h3oA1 GLU 913 HB2 -0.02 0.11 0.20 -0.04 2.09 2.34 1h3oA1 GLU 913 HB3 -0.01 -0.06 0.02 -0.04 1.99 1.90 1h3oA1 GLU 913 HG2 -0.01 -0.08 0.05 -0.04 2.34 2.26 1h3oA1 GLU 913 HG3 -0.02 0.32 0.16 -0.04 2.34 2.75 1h3oA1 LYS 914 H -0.01 0.63 -0.14 -0.55 8.42 8.34 1h3oA1 LYS 914 HA -0.01 -0.01 0.41 -0.75 4.32 3.96 1h3oA1 LYS 914 HB2 -0.01 0.10 0.19 -0.04 1.87 2.11 1h3oA1 LYS 914 HB3 -0.01 -0.06 0.02 -0.04 1.79 1.71 1h3oA1 LYS 914 HG2 -0.01 0.24 0.07 -0.04 1.46 1.72 1h3oA1 LYS 914 HG3 -0.01 -0.10 -0.03 -0.04 1.46 1.28 1h3oA1 LYS 914 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.65 1h3oA1 LYS 914 HD3 -0.01 0.00 -0.01 -0.04 1.68 1.63 1h3oA1 LYS 914 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.91 1h3oA1 LYS 914 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.89 1h3oA1 ILE 915 H -0.00 0.67 -0.03 -0.55 8.25 8.34 1h3oA1 ILE 915 HA -0.00 -0.01 0.42 -0.75 4.18 3.84 1h3oA1 ILE 915 HB 0.00 0.06 0.20 -0.04 1.89 2.11 1h3oA1 ILE 915 HG12 0.00 -0.06 0.03 -0.04 1.49 1.43 1h3oA1 ILE 915 HG13 -0.00 0.13 0.06 -0.04 1.21 1.36 1h3oA1 ILE 915 HG23 0.00 -0.03 -0.11 -0.04 0.93 0.75 1h3oA1 ILE 915 HD13 0.00 -0.05 -0.08 -0.04 0.88 0.72 1h3oA1 SER 916 H -0.00 0.57 -0.14 -0.55 8.46 8.34 1h3oA1 SER 916 HA 0.00 -0.02 0.46 -0.75 4.49 4.17 1h3oA1 SER 916 HB2 -0.00 0.08 0.08 -0.04 3.95 4.06 1h3oA1 SER 916 HB3 -0.00 -0.10 0.08 -0.04 3.93 3.87 1h3oA1 GLU 917 H -0.00 0.23 -0.53 -0.55 8.60 7.75 1h3oA1 GLU 917 HA -0.00 -0.14 0.36 -0.75 4.29 3.76 1h3oA1 GLU 917 HB2 -0.00 0.16 0.18 -0.04 2.09 2.39 1h3oA1 GLU 917 HB3 -0.00 -0.12 0.09 -0.04 1.99 1.91 1h3oA1 GLU 917 HG2 -0.00 -0.11 0.01 -0.04 2.34 2.19 1h3oA1 GLU 917 HG3 -0.00 0.06 -0.01 -0.04 2.34 2.35