============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 2 1.000 -11.111 0.293 1.571 -99.200 -91.000 HIS 19 0.900 -9.403 3.791 2.992 -99.200 -91.000 TRP 25 1.040 -3.597 10.736 10.422 -99.200 -91.000 TRP6 25 1.020 -3.158 12.167 12.219 -99.200 -91.000 HIS 138 0.900 3.264 -14.204 6.774 -99.200 -91.000 PHE 167 1.000 8.712 17.142 2.974 -99.200 -91.000 TRP 171 1.040 1.901 14.343 10.622 -99.200 -91.000 TRP6 171 1.020 1.310 12.176 9.836 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h2vA1 GLU 884 HA 0.09 -0.04 0.15 -0.75 4.29 3.73 3h2vA1 GLU 884 HB2 0.11 -0.03 0.08 -0.04 2.09 2.21 3h2vA1 GLU 884 HB3 0.09 -0.03 0.05 -0.04 1.99 2.05 3h2vA1 GLU 884 HG2 0.12 0.01 -0.00 -0.04 2.34 2.43 3h2vA1 GLU 884 HG3 0.31 -0.00 -0.07 -0.04 2.34 2.54 3h2vA1 PHE 885 H 0.25 0.19 0.12 -0.55 8.34 8.34 3h2vA1 PHE 885 HA -0.09 0.09 0.75 -0.75 4.62 4.61 3h2vA1 PHE 885 HB2 -0.00 -0.03 0.12 -0.04 3.15 3.19 3h2vA1 PHE 885 HB3 -0.04 0.13 -0.02 -0.04 3.06 3.09 3h2vA1 PHE 885 HD2 -0.27 0.04 -0.04 -0.04 7.28 6.96 3h2vA1 PHE 885 HE2 -0.32 -0.04 -0.10 -0.04 7.38 6.88 3h2vA1 PHE 885 HZ -0.13 -0.01 -0.20 -0.04 7.32 6.94 3h2vA1 PRO 886 HA 0.05 0.17 0.83 -0.51 4.44 4.98 3h2vA1 PRO 886 HB2 -0.00 0.03 -0.08 -0.04 2.28 2.18 3h2vA1 PRO 886 HB3 0.00 0.00 -0.03 -0.04 2.02 1.95 3h2vA1 PRO 886 HG2 -0.06 0.05 0.11 -0.04 2.03 2.09 3h2vA1 PRO 886 HG3 -0.06 0.02 -0.00 -0.04 2.03 1.94 3h2vA1 PRO 886 HD2 -0.18 0.08 0.19 -0.04 3.68 3.73 3h2vA1 PRO 886 HD3 -0.02 0.25 -0.33 -0.04 3.65 3.52 3h2vA1 GLU 887 H 0.03 0.03 0.08 -0.55 8.60 8.19 3h2vA1 GLN 888 H 0.01 0.05 0.02 -0.55 8.47 8.01 3h2vA1 GLN 888 HA 0.01 0.30 0.68 -0.75 4.36 4.60 3h2vA1 GLN 888 HB2 0.01 0.00 0.03 -0.04 2.15 2.16 3h2vA1 GLN 888 HB3 0.02 0.03 -0.18 -0.04 2.02 1.85 3h2vA1 GLN 888 HG2 0.01 -0.02 0.03 -0.04 2.40 2.38 3h2vA1 GLN 888 HG3 0.01 0.01 0.05 -0.04 2.39 2.42 3h2vA1 GLN 888 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 3h2vA1 GLN 888 HE22 0.01 0.00 0.00 -0.04 7.69 7.66 3h2vA1 VAL 893 HA -0.00 -0.03 0.18 -0.75 4.13 3.52 3h2vA1 VAL 893 HB -0.01 -0.01 0.17 -0.04 2.12 2.23 3h2vA1 VAL 893 HG13 -0.00 0.00 0.04 -0.04 0.97 0.97 3h2vA1 VAL 893 HG23 -0.01 -0.01 0.05 -0.04 0.95 0.94 3h2vA1 ILE 894 H -0.00 0.06 -0.03 -0.55 8.25 7.73 3h2vA1 ILE 894 HA -0.00 0.30 0.68 -0.75 4.18 4.41 3h2vA1 ILE 894 HB -0.00 -0.21 -0.03 -0.04 1.89 1.61 3h2vA1 ILE 894 HG12 0.00 0.02 -0.17 -0.04 1.49 1.31 3h2vA1 ILE 894 HG13 0.01 -0.21 -0.29 -0.04 1.21 0.67 3h2vA1 ILE 894 HG23 -0.02 0.03 -0.18 -0.04 0.93 0.72 3h2vA1 ILE 894 HD13 -0.01 0.03 -0.07 -0.04 0.88 0.79 3h2vA1 ASN 895 H 0.01 0.11 -0.07 -0.55 8.53 8.03 3h2vA1 ASN 895 HA 0.01 0.21 0.81 -0.75 4.76 5.03 3h2vA1 ASN 895 HB2 0.01 0.26 -0.03 -0.04 2.88 3.08 3h2vA1 ASN 895 HB3 0.01 -0.14 0.25 -0.04 2.79 2.87 3h2vA1 ASN 895 HD21 0.02 -0.00 0.02 -0.04 7.03 7.02 3h2vA1 ASN 895 HD22 0.01 0.14 0.03 -0.04 7.74 7.88 3h2vA1 GLN 896 H 0.01 0.26 0.00 -0.55 8.47 8.19 3h2vA1 GLN 896 HA 0.02 0.05 0.33 -0.75 4.36 4.01 3h2vA1 GLN 896 HB2 0.01 0.06 0.08 -0.04 2.15 2.26 3h2vA1 GLN 896 HB3 0.01 0.03 0.12 -0.04 2.02 2.13 3h2vA1 GLN 896 HG2 0.02 0.01 -0.37 -0.04 2.40 2.02 3h2vA1 GLN 896 HG3 0.02 -0.01 -0.09 -0.04 2.39 2.26 3h2vA1 GLN 896 HE21 0.01 0.02 -0.01 -0.04 6.97 6.94 3h2vA1 GLN 896 HE22 0.01 -0.01 0.00 -0.04 7.69 7.65 3h2vA1 PRO 897 HA 0.02 0.08 0.49 -0.51 4.44 4.52 3h2vA1 PRO 897 HB2 0.02 0.04 -0.02 -0.04 2.28 2.28 3h2vA1 PRO 897 HB3 0.02 0.06 0.08 -0.04 2.02 2.14 3h2vA1 PRO 897 HG2 0.02 0.08 0.02 -0.04 2.03 2.11 3h2vA1 PRO 897 HG3 0.02 0.06 0.02 -0.04 2.03 2.09 3h2vA1 PRO 897 HD2 0.02 0.08 -0.18 -0.04 3.68 3.55 3h2vA1 PRO 897 HD3 0.01 0.09 0.07 -0.04 3.65 3.78 3h2vA1 MET 898 H 0.02 0.49 -0.08 -0.55 8.47 8.36 3h2vA1 MET 898 HA 0.02 0.09 0.61 -0.75 4.52 4.50 3h2vA1 MET 898 HB2 0.02 0.03 0.19 -0.04 2.15 2.36 3h2vA1 MET 898 HB3 0.03 0.05 0.04 -0.04 2.03 2.10 3h2vA1 MET 898 HG2 0.02 -0.06 -0.01 -0.04 2.63 2.54 3h2vA1 MET 898 HG3 0.02 0.03 0.07 -0.04 2.56 2.64 3h2vA1 MET 898 HE3 0.02 -0.00 -0.04 -0.04 2.10 2.05 3h2vA1 MET 899 H 0.03 0.44 -0.00 -0.55 8.47 8.39 3h2vA1 MET 899 HA 0.07 0.05 0.45 -0.75 4.52 4.33 3h2vA1 MET 899 HB2 0.03 0.03 0.07 -0.04 2.15 2.24 3h2vA1 MET 899 HB3 0.05 0.08 -0.02 -0.04 2.03 2.09 3h2vA1 MET 899 HG2 0.02 -0.08 0.04 -0.04 2.63 2.56 3h2vA1 MET 899 HG3 0.00 0.01 -0.01 -0.04 2.56 2.52 3h2vA1 MET 899 HE3 -0.07 0.05 0.01 -0.04 2.10 2.06 3h2vA1 MET 900 H 0.04 0.43 -0.19 -0.55 8.47 8.20 3h2vA1 MET 900 HA 0.05 0.06 0.40 -0.75 4.52 4.28 3h2vA1 MET 900 HB2 0.03 0.13 0.12 -0.04 2.15 2.39 3h2vA1 MET 900 HB3 0.02 0.07 0.02 -0.04 2.03 2.09 3h2vA1 MET 900 HG2 0.02 -0.02 -0.03 -0.04 2.63 2.55 3h2vA1 MET 900 HG3 0.02 -0.01 -0.07 -0.04 2.56 2.45 3h2vA1 MET 900 HE3 0.02 0.01 -0.05 -0.04 2.10 2.04 3h2vA1 ALA 901 H 0.03 0.37 -0.28 -0.55 8.40 7.97 3h2vA1 ALA 901 HA 0.02 0.03 0.47 -0.75 4.34 4.09 3h2vA1 ALA 901 HB3 0.02 0.03 0.09 -0.04 1.41 1.50 3h2vA1 ALA 902 H 0.06 0.79 -0.14 -0.55 8.40 8.57 3h2vA1 ALA 902 HA 0.07 -0.05 0.42 -0.75 4.34 4.03 3h2vA1 ALA 902 HB3 0.15 0.05 0.06 -0.04 1.41 1.63 3h2vA1 ARG 903 H 0.10 0.62 -0.22 -0.55 8.46 8.40 3h2vA1 ARG 903 HA -0.23 -0.00 0.45 -0.75 4.34 3.81 3h2vA1 ARG 903 HB2 0.21 0.03 0.10 -0.04 1.90 2.20 3h2vA1 ARG 903 HB3 0.07 0.09 0.16 -0.04 1.80 2.08 3h2vA1 ARG 903 HG2 0.03 -0.02 -0.19 -0.04 1.67 1.44 3h2vA1 ARG 903 HG3 -0.02 -0.07 -0.01 -0.04 1.67 1.53 3h2vA1 ARG 903 HD2 0.07 -0.04 -0.12 -0.04 3.22 3.09 3h2vA1 ARG 903 HD3 0.18 0.07 -0.10 -0.04 3.22 3.32 3h2vA1 GLN 904 H 0.02 0.55 -0.13 -0.55 8.47 8.36 3h2vA1 GLN 904 HA -0.00 0.01 0.36 -0.75 4.36 3.98 3h2vA1 GLN 904 HB2 0.01 0.09 0.12 -0.04 2.15 2.34 3h2vA1 GLN 904 HB3 0.01 -0.05 -0.06 -0.04 2.02 1.88 3h2vA1 GLN 904 HG2 0.01 -0.04 0.02 -0.04 2.40 2.34 3h2vA1 GLN 904 HG3 0.01 0.20 0.05 -0.04 2.39 2.61 3h2vA1 GLN 904 HE21 0.01 -0.04 -0.06 -0.04 6.97 6.83 3h2vA1 GLN 904 HE22 0.01 0.01 -0.16 -0.04 7.69 7.51 3h2vA1 LEU 905 H 0.01 0.42 -0.33 -0.55 8.37 7.92 3h2vA1 LEU 905 HA 0.01 0.05 0.58 -0.75 4.35 4.24 3h2vA1 LEU 905 HB2 0.02 -0.00 0.11 -0.04 1.64 1.73 3h2vA1 LEU 905 HB3 0.03 0.12 0.19 -0.04 1.64 1.94 3h2vA1 LEU 905 HG 0.03 -0.02 -0.24 -0.04 1.64 1.36 3h2vA1 LEU 905 HD13 0.04 0.01 -0.01 -0.04 0.93 0.93 3h2vA1 LEU 905 HD23 0.05 -0.03 0.03 -0.04 0.89 0.90 3h2vA1 HIS 906 H -0.01 0.56 0.05 -0.55 8.41 8.46 3h2vA1 HIS 906 HA -0.11 -0.04 0.27 -0.75 4.63 4.00 3h2vA1 HIS 906 HB2 -0.59 0.07 0.16 -0.04 3.26 2.87 3h2vA1 HIS 906 HB3 -0.60 0.10 0.14 -0.04 3.20 2.79 3h2vA1 HIS 906 HD2 -0.32 0.04 -0.15 -0.04 6.97 6.49 3h2vA1 HIS 906 HE1 0.07 -0.02 -0.03 -0.04 7.75 7.72 3h2vA1 ASP 907 H -0.07 0.54 -0.25 -0.55 8.40 8.07 3h2vA1 ASP 907 HA -0.11 0.04 0.41 -0.75 4.63 4.21 3h2vA1 ASP 907 HB2 -0.03 0.08 0.03 -0.04 2.71 2.75 3h2vA1 ASP 907 HB3 -0.04 -0.04 -0.03 -0.04 2.70 2.55 3h2vA1 GLU 908 H -0.02 0.40 -0.20 -0.55 8.60 8.23 3h2vA1 GLU 908 HA 0.02 0.06 0.57 -0.75 4.29 4.18 3h2vA1 GLU 908 HB2 0.03 0.05 0.16 -0.04 2.09 2.29 3h2vA1 GLU 908 HB3 0.06 0.02 0.15 -0.04 1.99 2.18 3h2vA1 GLU 908 HG2 0.09 0.04 0.02 -0.04 2.34 2.45 3h2vA1 GLU 908 HG3 0.20 -0.03 -0.04 -0.04 2.34 2.43 3h2vA1 ALA 909 H -0.02 0.46 -0.20 -0.55 8.40 8.09 3h2vA1 ALA 909 HA 0.32 0.08 0.58 -0.75 4.34 4.56 3h2vA1 ALA 909 HB3 0.03 0.01 0.00 -0.04 1.41 1.40 3h2vA1 ARG 910 H -0.16 0.43 -0.13 -0.55 8.46 8.05 3h2vA1 ARG 910 HA -0.09 0.08 0.59 -0.75 4.34 4.17 3h2vA1 ARG 910 HB2 -0.11 -0.06 0.11 -0.04 1.90 1.80 3h2vA1 ARG 910 HB3 -0.47 0.09 0.09 -0.04 1.80 1.47 3h2vA1 ARG 910 HG2 -0.13 0.26 0.03 -0.04 1.67 1.78 3h2vA1 ARG 910 HG3 -0.09 -0.06 -0.24 -0.04 1.67 1.24 3h2vA1 ARG 910 HD2 -0.07 -0.02 -0.12 -0.04 3.22 2.97 3h2vA1 ARG 910 HD3 -0.06 -0.11 0.03 -0.04 3.22 3.04 3h2vA1 LYS 911 H -0.06 0.17 -0.65 -0.55 8.42 7.33 3h2vA1 LYS 911 HA -0.25 0.06 0.47 -0.75 4.32 3.84 3h2vA1 LYS 911 HB2 -0.26 0.41 0.11 -0.04 1.87 2.09 3h2vA1 LYS 911 HB3 -0.98 -0.12 -0.01 -0.04 1.79 0.64 3h2vA1 LYS 911 HG2 -0.24 -0.06 0.07 -0.04 1.46 1.19 3h2vA1 LYS 911 HG3 -0.14 0.21 0.10 -0.04 1.46 1.59 3h2vA1 LYS 911 HD2 -0.07 0.05 0.09 -0.04 1.69 1.72 3h2vA1 LYS 911 HD3 -0.30 -0.07 0.03 -0.04 1.68 1.30 3h2vA1 LYS 911 HE2 -0.11 0.01 0.01 -0.04 2.99 2.86 3h2vA1 LYS 911 HE3 -0.05 -0.03 0.00 -0.04 2.99 2.87 3h2vA1 TRP 912 H 0.11 0.32 -0.54 -0.55 7.97 7.32 3h2vA1 TRP 912 HA 0.04 0.08 0.91 -0.75 4.62 4.89 3h2vA1 TRP 912 HB2 0.03 0.04 -0.13 -0.04 3.23 3.13 3h2vA1 TRP 912 HB3 0.05 0.01 -0.06 -0.04 3.23 3.19 3h2vA1 TRP 912 HD1 0.13 0.04 0.05 -0.04 7.22 7.39 3h2vA1 TRP 912 HE1 0.12 0.05 -0.01 -0.04 10.20 10.31 3h2vA1 TRP 912 HE3 0.21 -0.05 -0.52 -0.04 7.59 7.20 3h2vA1 TRP 912 HZ2 -0.04 -0.01 -0.03 -0.04 7.44 7.33 3h2vA1 TRP 912 HZ3 0.20 0.05 -0.23 -0.04 7.13 7.11 3h2vA1 TRP 912 HH2 0.00 -0.01 -0.05 -0.04 7.19 7.09 3h2vA1 SER 913 H 0.24 0.58 0.20 -0.55 8.46 8.94 3h2vA1 SER 913 HA 0.06 0.03 0.51 -0.75 4.49 4.33 3h2vA1 SER 913 HB2 0.05 0.01 0.05 -0.04 3.95 4.01 3h2vA1 SER 913 HB3 0.08 0.15 0.16 -0.04 3.93 4.28 3h2vA1 SER 914 H 0.02 0.11 0.19 -0.55 8.46 8.24 3h2vA1 SER 914 HA -0.05 0.13 0.51 -0.75 4.49 4.33 3h2vA1 SER 914 HB2 -0.00 -0.05 0.04 -0.04 3.95 3.90 3h2vA1 SER 914 HB3 -0.01 -0.06 0.01 -0.04 3.93 3.82 3h2vA1 LYS 915 H -0.02 0.03 -0.08 -0.55 8.42 7.80 3h2vA1 LYS 915 HA -0.04 -0.03 0.40 -0.75 4.32 3.90 3h2vA1 LYS 915 HB2 -0.01 -0.02 0.11 -0.04 1.87 1.91 3h2vA1 LYS 915 HB3 -0.03 0.05 0.06 -0.04 1.79 1.83 3h2vA1 LYS 915 HG2 -0.02 -0.02 0.03 -0.04 1.46 1.41 3h2vA1 LYS 915 HG3 -0.01 0.02 -0.00 -0.04 1.46 1.42 3h2vA1 LYS 915 HD2 -0.04 0.02 -0.31 -0.04 1.69 1.32 3h2vA1 LYS 915 HD3 -0.04 -0.02 -0.14 -0.04 1.68 1.44 3h2vA1 LYS 915 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 3h2vA1 LYS 915 HE3 -0.02 0.01 -0.05 -0.04 2.99 2.89 3h2vA1 GLY 916 H -0.06 0.10 0.21 -0.55 8.43 8.13 3h2vA1 GLY 916 HA2 -0.09 0.00 0.37 -0.51 4.01 3.78 3h2vA1 GLY 916 HA3 -0.12 0.10 0.41 -0.51 4.01 3.89 3h2vA1 ASN 917 H -0.15 0.60 -0.31 -0.55 8.53 8.13 3h2vA1 ASN 917 HA -0.31 0.04 0.83 -0.75 4.76 4.57 3h2vA1 ASN 917 HB2 -0.53 0.36 -0.02 -0.04 2.88 2.65 3h2vA1 ASN 917 HB3 -0.34 0.07 0.22 -0.04 2.79 2.70 3h2vA1 ASN 917 HD21 -3.34 -0.07 -0.11 -0.04 7.03 3.47 3h2vA1 ASN 917 HD22 -1.66 0.49 -0.01 -0.04 7.74 6.52 3h2vA1 ASP 918 H -0.07 0.25 0.07 -0.55 8.40 8.11 3h2vA1 ASP 918 HA -0.04 0.09 0.55 -0.75 4.63 4.48 3h2vA1 ASP 918 HB2 0.03 0.04 0.09 -0.04 2.71 2.82 3h2vA1 ASP 918 HB3 0.00 0.04 0.03 -0.04 2.70 2.73 3h2vA1 ILE 919 H -0.11 0.11 -0.19 -0.55 8.25 7.52 3h2vA1 ILE 919 HA -0.00 0.11 0.48 -0.75 4.18 4.01 3h2vA1 ILE 919 HB -0.11 -0.00 0.05 -0.04 1.89 1.79 3h2vA1 ILE 919 HG12 0.03 0.03 0.06 -0.04 1.49 1.57 3h2vA1 ILE 919 HG13 0.04 -0.02 -0.03 -0.04 1.21 1.16 3h2vA1 ILE 919 HG23 0.09 0.02 -0.13 -0.04 0.93 0.87 3h2vA1 ILE 919 HD13 0.11 0.01 -0.08 -0.04 0.88 0.88 3h2vA1 ILE 920 H -0.18 0.17 -0.25 -0.55 8.25 7.44 3h2vA1 ILE 920 HA 0.01 0.05 0.35 -0.75 4.18 3.83 3h2vA1 ILE 920 HB -0.10 0.16 0.08 -0.04 1.89 1.99 3h2vA1 ILE 920 HG12 -0.39 -0.20 0.02 -0.04 1.49 0.87 3h2vA1 ILE 920 HG13 -0.28 0.17 -0.03 -0.04 1.21 1.03 3h2vA1 ILE 920 HG23 0.09 0.00 -0.07 -0.04 0.93 0.91 3h2vA1 ILE 920 HD13 0.10 0.01 -0.03 -0.04 0.88 0.93 3h2vA1 ALA 921 H -0.05 0.26 -0.15 -0.55 8.40 7.91 3h2vA1 ALA 921 HA 0.01 0.08 0.43 -0.75 4.34 4.10 3h2vA1 ALA 921 HB3 -0.01 0.02 0.10 -0.04 1.41 1.48 3h2vA1 ALA 922 H -0.00 0.57 -0.21 -0.55 8.40 8.21 3h2vA1 ALA 922 HA 0.02 0.01 0.47 -0.75 4.34 4.08 3h2vA1 ALA 922 HB3 0.01 0.04 0.13 -0.04 1.41 1.55 3h2vA1 ALA 923 H 0.02 0.65 -0.05 -0.55 8.40 8.48 3h2vA1 ALA 923 HA 0.04 -0.04 0.37 -0.75 4.34 3.96 3h2vA1 ALA 923 HB3 0.05 0.03 0.05 -0.04 1.41 1.50 3h2vA1 LYS 924 H 0.04 0.58 -0.25 -0.55 8.42 8.24 3h2vA1 LYS 924 HA 0.12 -0.01 0.32 -0.75 4.32 4.00 3h2vA1 LYS 924 HB2 0.06 0.12 0.16 -0.04 1.87 2.17 3h2vA1 LYS 924 HB3 0.12 -0.06 0.01 -0.04 1.79 1.83 3h2vA1 LYS 924 HG2 -0.04 -0.03 -0.03 -0.04 1.46 1.33 3h2vA1 LYS 924 HG3 0.00 0.01 -0.00 -0.04 1.46 1.42 3h2vA1 LYS 924 HD2 0.03 -0.01 -0.11 -0.04 1.69 1.56 3h2vA1 LYS 924 HD3 0.05 -0.09 -0.02 -0.04 1.68 1.59 3h2vA1 LYS 924 HE2 -0.04 -0.07 -0.06 -0.04 2.99 2.78 3h2vA1 LYS 924 HE3 0.01 0.29 -0.17 -0.04 2.99 3.08 3h2vA1 ARG 925 H 0.06 0.41 -0.30 -0.55 8.46 8.08 3h2vA1 ARG 925 HA 0.07 -0.01 0.36 -0.75 4.34 4.00 3h2vA1 ARG 925 HB2 0.04 0.15 0.27 -0.04 1.90 2.31 3h2vA1 ARG 925 HB3 0.04 -0.07 -0.06 -0.04 1.80 1.66 3h2vA1 ARG 925 HG2 0.04 -0.05 0.03 -0.04 1.67 1.64 3h2vA1 ARG 925 HG3 0.04 0.11 0.06 -0.04 1.67 1.84 3h2vA1 ARG 925 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.18 3h2vA1 ARG 925 HD3 0.02 -0.04 -0.02 -0.04 3.22 3.15 3h2vA1 MET 926 H 0.05 0.76 0.05 -0.55 8.47 8.78 3h2vA1 MET 926 HA 0.04 -0.04 0.46 -0.75 4.52 4.23 3h2vA1 MET 926 HB2 0.05 0.16 0.17 -0.04 2.15 2.49 3h2vA1 MET 926 HB3 0.04 -0.06 -0.02 -0.04 2.03 1.96 3h2vA1 MET 926 HG2 0.03 -0.04 0.07 -0.04 2.63 2.64 3h2vA1 MET 926 HG3 0.03 0.06 0.03 -0.04 2.56 2.64 3h2vA1 MET 926 HE3 0.03 -0.01 -0.07 -0.04 2.10 2.01 3h2vA1 ALA 927 H 0.09 0.65 -0.12 -0.55 8.40 8.47 3h2vA1 ALA 927 HA 0.10 -0.07 0.36 -0.75 4.34 3.98 3h2vA1 ALA 927 HB3 0.13 0.05 0.14 -0.04 1.41 1.70 3h2vA1 LEU 928 H 0.13 0.54 -0.20 -0.55 8.37 8.30 3h2vA1 LEU 928 HA 0.12 -0.01 0.45 -0.75 4.35 4.16 3h2vA1 LEU 928 HB2 0.09 0.19 0.23 -0.04 1.64 2.12 3h2vA1 LEU 928 HB3 0.05 -0.06 -0.03 -0.04 1.64 1.55 3h2vA1 LEU 928 HG 0.03 -0.05 0.03 -0.04 1.64 1.61 3h2vA1 LEU 928 HD13 0.07 -0.02 0.02 -0.04 0.93 0.96 3h2vA1 LEU 928 HD23 0.12 0.04 -0.03 -0.04 0.89 0.97 3h2vA1 LEU 929 H 0.06 0.66 0.00 -0.55 8.37 8.54 3h2vA1 LEU 929 HA 0.02 0.03 0.76 -0.75 4.35 4.41 3h2vA1 LEU 929 HB2 0.03 0.09 0.14 -0.04 1.64 1.87 3h2vA1 LEU 929 HB3 0.02 -0.05 0.09 -0.04 1.64 1.65 3h2vA1 LEU 929 HG 0.03 0.04 -0.03 -0.04 1.64 1.65 3h2vA1 LEU 929 HD13 0.03 -0.02 -0.20 -0.04 0.93 0.69 3h2vA1 LEU 929 HD23 0.02 -0.01 0.01 -0.04 0.89 0.86 3h2vA1 MET 930 H 0.06 0.65 -0.05 -0.55 8.47 8.58 3h2vA1 MET 930 HA 0.03 0.02 0.51 -0.75 4.52 4.34 3h2vA1 MET 930 HB2 0.06 0.05 0.03 -0.04 2.15 2.24 3h2vA1 MET 930 HB3 0.08 0.11 0.10 -0.04 2.03 2.28 3h2vA1 MET 930 HG2 0.04 0.01 -0.08 -0.04 2.63 2.56 3h2vA1 MET 930 HG3 0.04 -0.05 -0.12 -0.04 2.56 2.39 3h2vA1 MET 930 HE3 0.03 0.01 -0.10 -0.04 2.10 2.00 3h2vA1 ALA 931 H 0.08 0.62 -0.04 -0.55 8.40 8.51 3h2vA1 ALA 931 HA 0.03 -0.04 0.47 -0.75 4.34 4.04 3h2vA1 ALA 931 HB3 -0.03 0.07 0.12 -0.04 1.41 1.53 3h2vA1 GLU 932 H 0.01 0.40 -0.27 -0.55 8.60 8.19 3h2vA1 GLU 932 HA -0.02 0.01 0.32 -0.75 4.29 3.85 3h2vA1 GLU 932 HB2 -0.01 0.01 0.13 -0.04 2.09 2.19 3h2vA1 GLU 932 HB3 0.01 0.10 0.20 -0.04 1.99 2.26 3h2vA1 GLU 932 HG2 0.00 0.04 -0.34 -0.04 2.34 2.01 3h2vA1 GLU 932 HG3 -0.00 -0.09 -0.00 -0.04 2.34 2.20 3h2vA1 MET 933 H 0.01 0.33 -0.61 -0.55 8.47 7.65 3h2vA1 MET 933 HA 0.01 -0.01 0.43 -0.75 4.52 4.19 3h2vA1 MET 933 HB2 0.02 0.14 0.12 -0.04 2.15 2.38 3h2vA1 MET 933 HB3 0.02 0.10 0.12 -0.04 2.03 2.23 3h2vA1 MET 933 HG2 0.02 -0.05 -0.12 -0.04 2.63 2.44 3h2vA1 MET 933 HG3 0.01 -0.04 0.02 -0.04 2.56 2.51 3h2vA1 MET 933 HE3 0.01 -0.02 -0.05 -0.04 2.10 2.00 3h2vA1 SER 934 H 0.01 0.52 -0.05 -0.55 8.46 8.39 3h2vA1 SER 934 HA 0.01 0.01 0.37 -0.75 4.49 4.13 3h2vA1 SER 934 HB2 0.01 -0.43 0.17 -0.04 3.95 3.65 3h2vA1 SER 934 HB3 0.02 -0.07 0.15 -0.04 3.93 3.98 3h2vA1 ARG 935 H -0.00 0.39 -0.34 -0.55 8.46 7.96 3h2vA1 ARG 935 HA -0.01 0.15 0.54 -0.75 4.34 4.27 3h2vA1 ARG 935 HB2 -0.01 0.18 0.20 -0.04 1.90 2.22 3h2vA1 ARG 935 HB3 -0.01 -0.03 0.04 -0.04 1.80 1.76 3h2vA1 ARG 935 HG2 -0.02 0.04 -0.01 -0.04 1.67 1.64 3h2vA1 ARG 935 HG3 -0.02 0.03 0.01 -0.04 1.67 1.64 3h2vA1 ARG 935 HD2 -0.02 -0.02 0.00 -0.04 3.22 3.14 3h2vA1 ARG 935 HD3 -0.04 -0.01 -0.03 -0.04 3.22 3.11 3h2vA1 LEU 936 H -0.00 0.70 0.10 -0.55 8.37 8.62 3h2vA1 LEU 936 HA -0.00 -0.06 0.39 -0.75 4.35 3.93 3h2vA1 LEU 936 HB2 0.00 0.09 0.11 -0.04 1.64 1.81 3h2vA1 LEU 936 HB3 0.00 -0.07 -0.02 -0.04 1.64 1.52 3h2vA1 LEU 936 HG -0.00 0.22 0.03 -0.04 1.64 1.85 3h2vA1 LEU 936 HD13 0.00 -0.03 -0.21 -0.04 0.93 0.65 3h2vA1 LEU 936 HD23 -0.00 -0.04 0.01 -0.04 0.89 0.83 3h2vA1 VAL 937 H 0.01 0.56 -0.47 -0.55 8.24 7.79 3h2vA1 VAL 937 HA 0.01 0.01 0.45 -0.75 4.13 3.85 3h2vA1 VAL 937 HB 0.01 0.18 0.09 -0.04 2.12 2.35 3h2vA1 VAL 937 HG13 0.01 0.01 -0.05 -0.04 0.97 0.89 3h2vA1 VAL 937 HG23 0.01 -0.04 0.01 -0.04 0.95 0.89 3h2vA1 ARG 938 H 0.00 0.46 -0.33 -0.55 8.46 8.05 3h2vA1 ARG 938 HA 0.00 0.10 0.82 -0.75 4.34 4.51 3h2vA1 ARG 938 HB2 -0.00 0.02 0.08 -0.04 1.90 1.95 3h2vA1 ARG 938 HB3 0.00 -0.09 0.05 -0.04 1.80 1.72 3h2vA1 ARG 938 HG2 0.00 0.22 0.13 -0.04 1.67 1.98 3h2vA1 ARG 938 HG3 -0.00 0.11 -0.20 -0.04 1.67 1.54 3h2vA1 ARG 938 HD2 0.00 -0.15 -0.51 -0.04 3.22 2.53 3h2vA1 ARG 938 HD3 0.00 0.52 -0.14 -0.04 3.22 3.57 3h2vA1 GLY 939 H 0.00 0.26 0.05 -0.55 8.43 8.19 3h2vA1 GLY 939 HA2 -0.00 0.00 0.33 -0.51 4.01 3.84 3h2vA1 GLY 939 HA3 0.00 0.02 0.24 -0.51 4.01 3.76 3h2vA1 GLY 940 H 0.00 0.45 0.04 -0.55 8.43 8.37 3h2vA1 GLY 940 HA2 0.00 0.00 0.48 -0.51 4.01 3.99 3h2vA1 GLY 940 HA3 0.00 0.03 0.57 -0.51 4.01 4.11 3h2vA1 SER 941 H 0.00 0.59 0.42 -0.55 8.46 8.93 3h2vA1 SER 941 HA 0.00 0.00 0.46 -0.75 4.49 4.20 3h2vA1 SER 941 HB2 0.00 0.18 -0.12 -0.04 3.95 3.97 3h2vA1 SER 941 HB3 0.00 0.03 0.01 -0.04 3.93 3.93 3h2vA1 GLY 942 H 0.00 0.17 0.17 -0.55 8.43 8.22 3h2vA1 GLY 942 HA2 0.00 0.02 0.38 -0.51 4.01 3.90 3h2vA1 GLY 942 HA3 -0.00 0.24 0.70 -0.51 4.01 4.44 3h2vA1 THR 943 H 0.00 0.01 -0.66 -0.55 8.28 7.09 3h2vA1 THR 943 HA 0.00 0.11 0.50 -0.75 4.39 4.25 3h2vA1 THR 943 HB 0.00 0.09 0.03 -0.04 4.32 4.41 3h2vA1 THR 943 HG23 -0.00 0.03 -0.05 -0.04 1.22 1.16 3h2vA1 LYS 944 H 0.00 -0.05 -0.15 -0.55 8.42 7.67 3h2vA1 LYS 944 HA 0.00 0.16 0.37 -0.75 4.32 4.10 3h2vA1 LYS 944 HB2 0.00 0.01 -0.00 -0.04 1.87 1.84 3h2vA1 LYS 944 HB3 0.00 0.27 0.08 -0.04 1.79 2.10 3h2vA1 LYS 944 HG2 0.00 0.20 0.11 -0.04 1.46 1.74 3h2vA1 LYS 944 HG3 0.00 -0.32 0.08 -0.04 1.46 1.18 3h2vA1 LYS 944 HD2 0.00 0.06 0.03 -0.04 1.69 1.74 3h2vA1 LYS 944 HD3 0.00 0.11 0.05 -0.04 1.68 1.80 3h2vA1 LYS 944 HE2 0.00 0.10 0.05 -0.04 2.99 3.10 3h2vA1 LYS 944 HE3 0.00 -0.07 0.11 -0.04 2.99 2.98 3h2vA1 ARG 945 H 0.00 0.10 -0.12 -0.55 8.46 7.90 3h2vA1 ARG 945 HA 0.00 0.07 0.35 -0.75 4.34 4.02 3h2vA1 ARG 945 HB2 0.00 0.03 0.10 -0.04 1.90 1.99 3h2vA1 ARG 945 HB3 0.00 0.04 -0.04 -0.04 1.80 1.76 3h2vA1 ARG 945 HG2 0.00 0.01 0.03 -0.04 1.67 1.67 3h2vA1 ARG 945 HG3 0.00 -0.01 0.05 -0.04 1.67 1.66 3h2vA1 ARG 945 HD2 0.00 0.01 0.00 -0.04 3.22 3.19 3h2vA1 ARG 945 HD3 0.00 0.02 0.01 -0.04 3.22 3.21 3h2vA1 ALA 946 H 0.00 0.20 -0.27 -0.55 8.40 7.79 3h2vA1 ALA 946 HA 0.00 0.00 0.40 -0.75 4.34 3.99 3h2vA1 ALA 946 HB3 0.00 0.02 0.08 -0.04 1.41 1.48 3h2vA1 LEU 947 H 0.00 0.91 -0.04 -0.55 8.37 8.70 3h2vA1 LEU 947 HA 0.01 -0.05 0.31 -0.75 4.35 3.85 3h2vA1 LEU 947 HB2 0.00 0.10 0.07 -0.04 1.64 1.78 3h2vA1 LEU 947 HB3 0.01 0.06 0.10 -0.04 1.64 1.77 3h2vA1 LEU 947 HG 0.01 -0.01 -0.13 -0.04 1.64 1.47 3h2vA1 LEU 947 HD13 0.01 -0.04 0.03 -0.04 0.93 0.89 3h2vA1 LEU 947 HD23 0.01 0.00 -0.14 -0.04 0.89 0.72 3h2vA1 ILE 948 H 0.00 0.49 -0.35 -0.55 8.25 7.84 3h2vA1 ILE 948 HA 0.01 0.02 0.46 -0.75 4.18 3.91 3h2vA1 ILE 948 HB 0.00 0.15 0.20 -0.04 1.89 2.21 3h2vA1 ILE 948 HG12 0.00 -0.05 0.01 -0.04 1.49 1.42 3h2vA1 ILE 948 HG13 0.01 0.00 -0.06 -0.04 1.21 1.11 3h2vA1 ILE 948 HG23 0.00 -0.02 -0.12 -0.04 0.93 0.75 3h2vA1 ILE 948 HD13 0.00 0.04 -0.04 -0.04 0.88 0.84 3h2vA1 GLN 949 H 0.00 0.64 0.14 -0.55 8.47 8.70 3h2vA1 GLN 949 HA 0.01 -0.02 0.40 -0.75 4.36 3.99 3h2vA1 GLN 949 HB2 0.00 0.09 0.17 -0.04 2.15 2.38 3h2vA1 GLN 949 HB3 0.00 0.04 0.10 -0.04 2.02 2.13 3h2vA1 GLN 949 HG2 0.00 -0.01 0.02 -0.04 2.40 2.37 3h2vA1 GLN 949 HG3 0.00 -0.02 -0.04 -0.04 2.39 2.30 3h2vA1 GLN 949 HE21 0.00 -0.01 0.00 -0.04 6.97 6.92 3h2vA1 GLN 949 HE22 0.00 0.03 0.03 -0.04 7.69 7.70 3h2vA1 CYS 950 H 0.01 0.84 -0.14 -0.55 8.50 8.66 3h2vA1 CYS 950 HA 0.01 -0.03 0.38 -0.75 4.58 4.18 3h2vA1 CYS 950 HB2 0.01 -0.01 -0.01 -0.04 2.97 2.92 3h2vA1 CYS 950 HB3 0.01 0.17 0.04 -0.04 2.97 3.15 3h2vA1 ALA 951 H 0.01 0.52 -0.18 -0.55 8.40 8.20 3h2vA1 ALA 951 HA 0.01 -0.01 0.45 -0.75 4.34 4.03 3h2vA1 ALA 951 HB3 0.01 0.03 0.11 -0.04 1.41 1.52 3h2vA1 LYS 952 H 0.01 0.56 -0.13 -0.55 8.42 8.31 3h2vA1 LYS 952 HA 0.01 -0.02 0.40 -0.75 4.32 3.96 3h2vA1 LYS 952 HB2 0.01 0.22 0.25 -0.04 1.87 2.30 3h2vA1 LYS 952 HB3 0.01 -0.07 0.02 -0.04 1.79 1.70 3h2vA1 LYS 952 HG2 0.01 -0.06 0.04 -0.04 1.46 1.40 3h2vA1 LYS 952 HG3 0.01 0.18 0.01 -0.04 1.46 1.61 3h2vA1 LYS 952 HD2 0.00 -0.01 -0.00 -0.04 1.69 1.64 3h2vA1 LYS 952 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.61 3h2vA1 LYS 952 HE2 0.00 -0.00 -0.07 -0.04 2.99 2.88 3h2vA1 LYS 952 HE3 0.00 -0.01 -0.12 -0.04 2.99 2.83 3h2vA1 ASP 953 H 0.01 0.70 -0.04 -0.55 8.40 8.52 3h2vA1 ASP 953 HA 0.01 -0.03 0.35 -0.75 4.63 4.21 3h2vA1 ASP 953 HB2 0.01 0.23 0.23 -0.04 2.71 3.14 3h2vA1 ASP 953 HB3 0.01 -0.06 -0.04 -0.04 2.70 2.58 3h2vA1 ILE 954 H 0.01 0.60 -0.18 -0.55 8.25 8.13 3h2vA1 ILE 954 HA 0.02 -0.04 0.37 -0.75 4.18 3.78 3h2vA1 ILE 954 HB 0.02 0.20 0.20 -0.04 1.89 2.26 3h2vA1 ILE 954 HG12 0.03 -0.07 -0.00 -0.04 1.49 1.41 3h2vA1 ILE 954 HG13 0.02 -0.01 0.03 -0.04 1.21 1.21 3h2vA1 ILE 954 HG23 0.02 -0.03 -0.13 -0.04 0.93 0.75 3h2vA1 ILE 954 HD13 0.02 0.01 -0.16 -0.04 0.88 0.71 3h2vA1 ALA 955 H 0.01 0.61 -0.09 -0.55 8.40 8.39 3h2vA1 ALA 955 HA 0.01 -0.08 0.33 -0.75 4.34 3.85 3h2vA1 ALA 955 HB3 0.01 0.05 0.10 -0.04 1.41 1.53 3h2vA1 LYS 956 H 0.01 0.55 -0.33 -0.55 8.42 8.09 3h2vA1 LYS 956 HA 0.00 -0.03 0.41 -0.75 4.32 3.95 3h2vA1 LYS 956 HB2 0.01 0.10 0.17 -0.04 1.87 2.11 3h2vA1 LYS 956 HB3 0.01 0.05 0.14 -0.04 1.79 1.96 3h2vA1 LYS 956 HG2 0.00 -0.06 0.03 -0.04 1.46 1.39 3h2vA1 LYS 956 HG3 0.00 -0.03 0.04 -0.04 1.46 1.43 3h2vA1 LYS 956 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.60 3h2vA1 LYS 956 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.61 3h2vA1 LYS 956 HE2 0.01 0.13 0.07 -0.04 2.99 3.16 3h2vA1 LYS 956 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 3h2vA1 ALA 957 H 0.01 0.52 -0.02 -0.55 8.40 8.37 3h2vA1 ALA 957 HA 0.01 -0.03 0.38 -0.75 4.34 3.94 3h2vA1 ALA 957 HB3 0.02 0.04 0.11 -0.04 1.41 1.54 3h2vA1 SER 958 H 0.01 0.57 -0.09 -0.55 8.46 8.41 3h2vA1 SER 958 HA 0.02 0.00 0.53 -0.75 4.49 4.29 3h2vA1 SER 958 HB2 0.01 0.02 -0.07 -0.04 3.95 3.87 3h2vA1 SER 958 HB3 0.01 -0.04 0.03 -0.04 3.93 3.89 3h2vA1 ASP 959 H 0.01 0.72 -0.02 -0.55 8.40 8.56 3h2vA1 ASP 959 HA 0.00 -0.04 0.42 -0.75 4.63 4.26 3h2vA1 ASP 959 HB2 0.00 0.24 0.22 -0.04 2.71 3.13 3h2vA1 ASP 959 HB3 -0.00 -0.08 0.08 -0.04 2.70 2.66 3h2vA1 GLU 960 H 0.00 0.37 -0.46 -0.55 8.60 7.97 3h2vA1 GLU 960 HA -0.01 0.03 0.58 -0.75 4.29 4.14 3h2vA1 GLU 960 HB2 0.00 0.15 0.13 -0.04 2.09 2.32 3h2vA1 GLU 960 HB3 -0.00 -0.07 0.01 -0.04 1.99 1.89 3h2vA1 GLU 960 HG2 -0.00 0.03 -0.02 -0.04 2.34 2.30 3h2vA1 GLU 960 HG3 -0.01 -0.05 -0.00 -0.04 2.34 2.24 3h2vA1 VAL 961 H 0.01 0.44 0.00 -0.55 8.24 8.15 3h2vA1 VAL 961 HA 0.02 -0.03 0.52 -0.75 4.13 3.89 3h2vA1 VAL 961 HB 0.02 0.08 0.26 -0.04 2.12 2.44 3h2vA1 VAL 961 HG13 0.03 -0.02 0.00 -0.04 0.97 0.94 3h2vA1 VAL 961 HG23 0.02 0.09 0.09 -0.04 0.95 1.11 3h2vA1 THR 962 H 0.01 0.74 -0.03 -0.55 8.28 8.46 3h2vA1 THR 962 HA 0.01 0.03 0.42 -0.75 4.39 4.10 3h2vA1 THR 962 HB 0.00 0.04 0.12 -0.04 4.32 4.45 3h2vA1 THR 962 HG23 0.01 0.03 0.03 -0.04 1.22 1.24 3h2vA1 ARG 963 H -0.00 0.64 -0.01 -0.55 8.46 8.54 3h2vA1 ARG 963 HA -0.02 0.01 0.39 -0.75 4.34 3.97 3h2vA1 ARG 963 HB2 -0.02 0.08 0.18 -0.04 1.90 2.10 3h2vA1 ARG 963 HB3 -0.02 0.03 0.20 -0.04 1.80 1.97 3h2vA1 ARG 963 HG2 -0.07 -0.02 -0.26 -0.04 1.67 1.28 3h2vA1 ARG 963 HG3 -0.05 -0.03 0.04 -0.04 1.67 1.59 3h2vA1 ARG 963 HD2 -0.06 -0.02 -0.02 -0.04 3.22 3.08 3h2vA1 ARG 963 HD3 -0.03 0.02 0.00 -0.04 3.22 3.16 3h2vA1 LEU 964 H -0.00 0.52 -0.31 -0.55 8.37 8.03 3h2vA1 LEU 964 HA -0.03 0.02 0.53 -0.75 4.35 4.12 3h2vA1 LEU 964 HB2 0.03 0.15 0.14 -0.04 1.64 1.92 3h2vA1 LEU 964 HB3 0.10 -0.10 0.01 -0.04 1.64 1.61 3h2vA1 LEU 964 HG -0.02 0.10 0.05 -0.04 1.64 1.73 3h2vA1 LEU 964 HD13 0.03 -0.03 -0.10 -0.04 0.93 0.79 3h2vA1 LEU 964 HD23 -0.05 -0.01 -0.01 -0.04 0.89 0.78 3h2vA1 ALA 965 H 0.03 0.72 -0.00 -0.55 8.40 8.60 3h2vA1 ALA 965 HA 0.07 -0.04 0.41 -0.75 4.34 4.03 3h2vA1 ALA 965 HB3 0.03 0.03 0.12 -0.04 1.41 1.55 3h2vA1 LYS 966 H 0.01 0.55 -0.39 -0.55 8.42 8.04 3h2vA1 LYS 966 HA 0.02 0.02 0.45 -0.75 4.32 4.05 3h2vA1 LYS 966 HB2 -0.01 0.18 0.13 -0.04 1.87 2.13 3h2vA1 LYS 966 HB3 -0.00 -0.04 -0.03 -0.04 1.79 1.67 3h2vA1 LYS 966 HG2 0.00 -0.05 0.00 -0.04 1.46 1.38 3h2vA1 LYS 966 HG3 0.01 0.04 -0.05 -0.04 1.46 1.41 3h2vA1 LYS 966 HD2 -0.01 0.01 -0.04 -0.04 1.69 1.60 3h2vA1 LYS 966 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.58 3h2vA1 LYS 966 HE2 -0.00 -0.02 -0.04 -0.04 2.99 2.88 3h2vA1 LYS 966 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.89 3h2vA1 GLU 967 H 0.00 0.37 -0.07 -0.55 8.60 8.36 3h2vA1 GLU 967 HA 0.00 0.04 0.50 -0.75 4.29 4.08 3h2vA1 GLU 967 HB2 -0.10 0.09 0.22 -0.04 2.09 2.27 3h2vA1 GLU 967 HB3 0.01 -0.02 0.02 -0.04 1.99 1.95 3h2vA1 GLU 967 HG2 -0.13 0.02 0.05 -0.04 2.34 2.24 3h2vA1 GLU 967 HG3 -0.29 -0.03 0.04 -0.04 2.34 2.02 3h2vA1 VAL 968 H 0.09 0.46 -0.34 -0.55 8.24 7.91 3h2vA1 VAL 968 HA 0.13 0.05 0.34 -0.75 4.13 3.90 3h2vA1 VAL 968 HB 0.09 0.17 0.13 -0.04 2.12 2.47 3h2vA1 VAL 968 HG13 0.08 0.00 -0.21 -0.04 0.97 0.80 3h2vA1 VAL 968 HG23 0.18 0.04 -0.04 -0.04 0.95 1.08 3h2vA1 ALA 969 H 0.04 0.47 -0.08 -0.55 8.40 8.29 3h2vA1 ALA 969 HA 0.02 -0.02 0.55 -0.75 4.34 4.13 3h2vA1 ALA 969 HB3 0.01 0.03 0.13 -0.04 1.41 1.54 3h2vA1 LYS 970 H 0.03 0.50 -0.29 -0.55 8.42 8.11 3h2vA1 LYS 970 HA 0.01 0.01 0.47 -0.75 4.32 4.06 3h2vA1 LYS 970 HB2 0.01 0.06 0.14 -0.04 1.87 2.03 3h2vA1 LYS 970 HB3 0.02 0.11 0.14 -0.04 1.79 2.02 3h2vA1 LYS 970 HG2 0.01 -0.01 0.06 -0.04 1.46 1.48 3h2vA1 LYS 970 HG3 0.01 -0.04 0.09 -0.04 1.46 1.47 3h2vA1 LYS 970 HD2 -0.00 -0.03 0.01 -0.04 1.69 1.62 3h2vA1 LYS 970 HD3 -0.00 0.01 0.03 -0.04 1.68 1.67 3h2vA1 LYS 970 HE2 0.01 0.01 0.01 -0.04 2.99 2.97 3h2vA1 LYS 970 HE3 0.00 -0.02 0.02 -0.04 2.99 2.94 3h2vA1 GLN 971 H 0.05 0.25 -0.52 -0.55 8.47 7.70 3h2vA1 GLN 971 HA 0.03 0.03 0.76 -0.75 4.36 4.43 3h2vA1 GLN 971 HB2 0.08 0.13 0.19 -0.04 2.15 2.51 3h2vA1 GLN 971 HB3 0.05 0.04 0.03 -0.04 2.02 2.10 3h2vA1 GLN 971 HG2 0.09 0.09 0.10 -0.04 2.40 2.64 3h2vA1 GLN 971 HG3 0.04 -0.11 0.15 -0.04 2.39 2.43 3h2vA1 GLN 971 HE21 0.04 -0.02 -0.11 -0.04 6.97 6.85 3h2vA1 GLN 971 HE22 0.07 0.25 -0.05 -0.04 7.69 7.92 3h2vA1 CYS 972 H 0.02 0.21 -0.09 -0.55 8.50 8.09 3h2vA1 CYS 972 HA 0.01 0.24 0.65 -0.75 4.58 4.73 3h2vA1 CYS 972 HB2 0.01 0.15 0.24 -0.04 2.97 3.32 3h2vA1 CYS 972 HB3 0.01 0.03 0.18 -0.04 2.97 3.14 3h2vA1 THR 973 H 0.00 0.34 0.25 -0.55 8.28 8.32 3h2vA1 THR 973 HA 0.00 0.24 0.83 -0.75 4.39 4.71 3h2vA1 THR 973 HB 0.00 -0.04 0.14 -0.04 4.32 4.38 3h2vA1 THR 973 HG23 0.01 0.05 -0.14 -0.04 1.22 1.10 3h2vA1 ASP 974 H -0.00 0.16 -0.11 -0.55 8.40 7.89 3h2vA1 ASP 974 HA -0.01 0.23 1.02 -0.75 4.63 5.13 3h2vA1 ASP 974 HB2 -0.01 0.11 0.03 -0.04 2.71 2.79 3h2vA1 ASP 974 HB3 -0.02 -0.04 0.23 -0.04 2.70 2.84 3h2vA1 LYS 975 H -0.00 0.30 0.08 -0.55 8.42 8.24 3h2vA1 LYS 975 HA -0.00 0.11 0.27 -0.75 4.32 3.94 3h2vA1 LYS 975 HB2 -0.00 0.06 0.13 -0.04 1.87 2.02 3h2vA1 LYS 975 HB3 -0.00 -0.01 0.02 -0.04 1.79 1.75 3h2vA1 LYS 975 HG2 -0.00 -0.00 0.02 -0.04 1.46 1.44 3h2vA1 LYS 975 HG3 -0.00 0.05 0.01 -0.04 1.46 1.48 3h2vA1 LYS 975 HD2 -0.00 0.00 -0.01 -0.04 1.69 1.64 3h2vA1 LYS 975 HD3 -0.00 -0.01 -0.08 -0.04 1.68 1.54 3h2vA1 LYS 975 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 3h2vA1 LYS 975 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.92 3h2vA1 ARG 976 H -0.01 0.07 -0.23 -0.55 8.46 7.74 3h2vA1 ARG 976 HA -0.01 0.09 0.40 -0.75 4.34 4.08 3h2vA1 ARG 976 HB2 -0.01 0.00 0.11 -0.04 1.90 1.96 3h2vA1 ARG 976 HB3 -0.01 -0.02 0.07 -0.04 1.80 1.79 3h2vA1 ARG 976 HG2 -0.01 0.02 0.03 -0.04 1.67 1.67 3h2vA1 ARG 976 HG3 -0.01 0.02 -0.04 -0.04 1.67 1.60 3h2vA1 ARG 976 HD2 -0.01 -0.00 0.24 -0.04 3.22 3.41 3h2vA1 ARG 976 HD3 -0.01 0.00 0.05 -0.04 3.22 3.22 3h2vA1 ILE 977 H -0.02 0.08 -0.11 -0.55 8.25 7.65 3h2vA1 ILE 977 HA -0.02 0.06 0.52 -0.75 4.18 3.98 3h2vA1 ILE 977 HB -0.03 0.03 0.14 -0.04 1.89 1.99 3h2vA1 ILE 977 HG12 -0.03 -0.06 0.06 -0.04 1.49 1.42 3h2vA1 ILE 977 HG13 -0.04 0.08 -0.03 -0.04 1.21 1.18 3h2vA1 ILE 977 HG23 -0.05 0.01 -0.09 -0.04 0.93 0.76 3h2vA1 ILE 977 HD13 -0.03 -0.01 -0.09 -0.04 0.88 0.71 3h2vA1 ARG 978 H -0.01 0.81 0.11 -0.55 8.46 8.81 3h2vA1 ARG 978 HA -0.00 0.02 0.39 -0.75 4.34 3.99 3h2vA1 ARG 978 HB2 -0.00 -0.04 -0.07 -0.04 1.90 1.75 3h2vA1 ARG 978 HB3 -0.00 -0.02 -0.11 -0.04 1.80 1.63 3h2vA1 ARG 978 HG2 0.00 -0.15 0.11 -0.04 1.67 1.60 3h2vA1 ARG 978 HG3 0.01 0.41 0.18 -0.04 1.67 2.22 3h2vA1 ARG 978 HD2 0.00 -0.09 -0.08 -0.04 3.22 3.01 3h2vA1 ARG 978 HD3 0.01 0.16 -0.02 -0.04 3.22 3.32 3h2vA1 THR 979 H -0.01 0.29 -0.81 -0.55 8.28 7.20 3h2vA1 THR 979 HA -0.00 0.04 0.53 -0.75 4.39 4.21 3h2vA1 THR 979 HB -0.01 0.28 0.22 -0.04 4.32 4.77 3h2vA1 THR 979 HG23 -0.00 -0.04 -0.12 -0.04 1.22 1.02 3h2vA1 ASN 980 H -0.01 0.41 0.16 -0.55 8.53 8.54 3h2vA1 ASN 980 HA -0.01 0.00 0.46 -0.75 4.76 4.46 3h2vA1 ASN 980 HB2 -0.02 0.05 0.20 -0.04 2.88 3.07 3h2vA1 ASN 980 HB3 -0.01 -0.03 0.08 -0.04 2.79 2.78 3h2vA1 ASN 980 HD21 -0.01 -0.04 -0.00 -0.04 7.03 6.93 3h2vA1 ASN 980 HD22 -0.02 -0.03 0.02 -0.04 7.74 7.67 3h2vA1 LEU 981 H -0.01 0.65 -0.14 -0.55 8.37 8.32 3h2vA1 LEU 981 HA -0.01 -0.02 0.34 -0.75 4.35 3.91 3h2vA1 LEU 981 HB2 -0.01 0.04 0.01 -0.04 1.64 1.63 3h2vA1 LEU 981 HB3 -0.00 0.10 0.05 -0.04 1.64 1.75 3h2vA1 LEU 981 HG 0.01 0.01 -0.21 -0.04 1.64 1.41 3h2vA1 LEU 981 HD13 0.00 -0.03 -0.09 -0.04 0.93 0.77 3h2vA1 LEU 981 HD23 0.02 0.00 -0.03 -0.04 0.89 0.84 3h2vA1 LEU 982 H -0.00 0.44 -0.19 -0.55 8.37 8.07 3h2vA1 LEU 982 HA 0.00 0.00 0.35 -0.75 4.35 3.95 3h2vA1 LEU 982 HB2 0.00 0.09 0.18 -0.04 1.64 1.87 3h2vA1 LEU 982 HB3 0.00 -0.07 0.03 -0.04 1.64 1.56 3h2vA1 LEU 982 HG 0.00 0.14 0.12 -0.04 1.64 1.87 3h2vA1 LEU 982 HD13 0.00 -0.01 -0.00 -0.04 0.93 0.88 3h2vA1 LEU 982 HD23 0.01 -0.02 -0.04 -0.04 0.89 0.80 3h2vA1 GLN 983 H -0.00 0.60 -0.20 -0.55 8.47 8.33 3h2vA1 GLN 983 HA 0.00 -0.03 0.36 -0.75 4.36 3.94 3h2vA1 GLN 983 HB2 -0.00 0.01 0.12 -0.04 2.15 2.23 3h2vA1 GLN 983 HB3 -0.00 0.17 0.25 -0.04 2.02 2.40 3h2vA1 GLN 983 HG2 0.00 -0.04 -0.29 -0.04 2.40 2.03 3h2vA1 GLN 983 HG3 0.00 -0.05 0.00 -0.04 2.39 2.31 3h2vA1 GLN 983 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.91 3h2vA1 GLN 983 HE22 0.00 -0.03 -0.03 -0.04 7.69 7.60 3h2vA1 VAL 984 H -0.00 0.58 -0.02 -0.55 8.24 8.25 3h2vA1 VAL 984 HA 0.00 0.00 0.45 -0.75 4.13 3.83 3h2vA1 VAL 984 HB 0.00 -0.04 0.01 -0.04 2.12 2.05 3h2vA1 VAL 984 HG13 -0.00 0.00 0.03 -0.04 0.97 0.96 3h2vA1 VAL 984 HG23 -0.00 0.10 -0.02 -0.04 0.95 0.99 3h2vA1 CYS 985 H 0.01 0.54 -0.24 -0.55 8.50 8.26 3h2vA1 CYS 985 HA 0.01 0.07 0.79 -0.75 4.58 4.70 3h2vA1 CYS 985 HB2 0.01 -0.10 0.13 -0.04 2.97 2.97 3h2vA1 CYS 985 HB3 0.01 -0.00 0.05 -0.04 2.97 2.99 3h2vA1 GLU 986 H 0.01 0.41 -0.29 -0.55 8.60 8.18 3h2vA1 GLU 986 HA 0.00 0.08 0.56 -0.75 4.29 4.18 3h2vA1 GLU 986 HB2 0.00 0.10 0.17 -0.04 2.09 2.33 3h2vA1 GLU 986 HB3 0.00 -0.09 0.01 -0.04 1.99 1.87 3h2vA1 GLU 986 HG2 0.00 0.57 0.06 -0.04 2.34 2.93 3h2vA1 GLU 986 HG3 0.00 -0.11 -0.01 -0.04 2.34 2.18 3h2vA1 ARG 987 H 0.01 0.27 -0.06 -0.55 8.46 8.12 3h2vA1 ARG 987 HA 0.01 0.02 0.40 -0.75 4.34 4.02 3h2vA1 ARG 987 HB2 0.01 0.04 -0.05 -0.04 1.90 1.86 3h2vA1 ARG 987 HB3 0.01 -0.04 0.09 -0.04 1.80 1.83 3h2vA1 ARG 987 HG2 0.01 -0.00 0.13 -0.04 1.67 1.77 3h2vA1 ARG 987 HG3 0.01 0.16 0.13 -0.04 1.67 1.93 3h2vA1 ARG 987 HD2 0.01 -0.04 0.02 -0.04 3.22 3.17 3h2vA1 ARG 987 HD3 0.01 -0.03 0.03 -0.04 3.22 3.19 3h2vA1 ILE 988 H 0.01 0.20 -0.56 -0.55 8.25 7.34 3h2vA1 ILE 988 HA 0.01 -0.02 0.28 -0.75 4.18 3.70 3h2vA1 ILE 988 HB 0.01 0.21 0.04 -0.04 1.89 2.11 3h2vA1 ILE 988 HG12 0.01 -0.06 0.00 -0.04 1.49 1.41 3h2vA1 ILE 988 HG13 0.01 0.09 0.10 -0.04 1.21 1.37 3h2vA1 ILE 988 HG23 0.01 -0.02 -0.14 -0.04 0.93 0.74 3h2vA1 ILE 988 HD13 0.02 0.01 -0.08 -0.04 0.88 0.79 3h2vA1 PRO 989 HA 0.01 0.02 0.37 -0.51 4.44 4.32 3h2vA1 PRO 989 HB2 0.01 0.04 0.00 -0.04 2.28 2.28 3h2vA1 PRO 989 HB3 0.00 0.00 0.06 -0.04 2.02 2.05 3h2vA1 PRO 989 HG2 0.00 0.12 0.10 -0.04 2.03 2.21 3h2vA1 PRO 989 HG3 0.01 -0.02 0.06 -0.04 2.03 2.03 3h2vA1 PRO 989 HD2 0.01 0.56 -0.36 -0.04 3.68 3.85 3h2vA1 PRO 989 HD3 0.01 0.14 -0.03 -0.04 3.65 3.73 3h2vA1 THR 990 H 0.01 0.33 -0.24 -0.55 8.28 7.84 3h2vA1 THR 990 HA 0.01 0.02 0.45 -0.75 4.39 4.12 3h2vA1 THR 990 HB 0.01 0.10 0.18 -0.04 4.32 4.57 3h2vA1 THR 990 HG23 0.01 -0.02 -0.04 -0.04 1.22 1.13 3h2vA1 ILE 991 H 0.01 0.71 0.03 -0.55 8.25 8.45 3h2vA1 ILE 991 HA 0.02 -0.02 0.43 -0.75 4.18 3.87 3h2vA1 ILE 991 HB 0.01 0.10 0.06 -0.04 1.89 2.03 3h2vA1 ILE 991 HG12 0.02 -0.03 -0.03 -0.04 1.49 1.41 3h2vA1 ILE 991 HG13 0.02 -0.04 0.05 -0.04 1.21 1.19 3h2vA1 ILE 991 HG23 0.01 -0.03 -0.10 -0.04 0.93 0.77 3h2vA1 ILE 991 HD13 0.01 0.01 -0.28 -0.04 0.88 0.57 3h2vA1 SER 992 H 0.01 0.72 -0.14 -0.55 8.46 8.50 3h2vA1 SER 992 HA 0.01 -0.00 0.38 -0.75 4.49 4.13 3h2vA1 SER 992 HB2 0.01 -0.08 0.08 -0.04 3.95 3.91 3h2vA1 SER 992 HB3 0.01 0.01 0.07 -0.04 3.93 3.98 3h2vA1 THR 993 H 0.01 0.45 -0.36 -0.55 8.28 7.83 3h2vA1 THR 993 HA 0.01 0.02 0.58 -0.75 4.39 4.24 3h2vA1 THR 993 HB 0.01 0.14 0.25 -0.04 4.32 4.69 3h2vA1 THR 993 HG23 0.01 -0.03 -0.07 -0.04 1.22 1.09 3h2vA1 GLN 994 H 0.02 0.67 0.10 -0.55 8.47 8.71 3h2vA1 GLN 994 HA 0.02 -0.01 0.46 -0.75 4.36 4.07 3h2vA1 GLN 994 HB2 0.03 0.19 0.18 -0.04 2.15 2.51 3h2vA1 GLN 994 HB3 0.03 -0.06 0.06 -0.04 2.02 2.01 3h2vA1 GLN 994 HG2 0.02 -0.06 0.07 -0.04 2.40 2.39 3h2vA1 GLN 994 HG3 0.02 0.29 0.05 -0.04 2.39 2.71 3h2vA1 GLN 994 HE21 0.05 -0.01 -0.00 -0.04 6.97 6.97 3h2vA1 GLN 994 HE22 0.05 0.01 0.02 -0.04 7.69 7.72 3h2vA1 LEU 995 H 0.02 0.49 -0.40 -0.55 8.37 7.93 3h2vA1 LEU 995 HA 0.02 -0.00 0.44 -0.75 4.35 4.05 3h2vA1 LEU 995 HB2 0.02 0.10 0.06 -0.04 1.64 1.78 3h2vA1 LEU 995 HB3 0.02 0.22 0.09 -0.04 1.64 1.92 3h2vA1 LEU 995 HG 0.02 -0.05 0.00 -0.04 1.64 1.57 3h2vA1 LEU 995 HD13 0.02 -0.01 -0.07 -0.04 0.93 0.83 3h2vA1 LEU 995 HD23 0.02 0.01 -0.04 -0.04 0.89 0.84 3h2vA1 LYS 996 H 0.01 0.40 -0.19 -0.55 8.42 8.08 3h2vA1 LYS 996 HA 0.01 0.03 0.47 -0.75 4.32 4.08 3h2vA1 LYS 996 HB2 0.01 0.11 0.16 -0.04 1.87 2.12 3h2vA1 LYS 996 HB3 0.01 -0.06 0.02 -0.04 1.79 1.72 3h2vA1 LYS 996 HG2 0.01 -0.02 -0.09 -0.04 1.46 1.32 3h2vA1 LYS 996 HG3 0.01 0.24 0.14 -0.04 1.46 1.81 3h2vA1 LYS 996 HD2 0.01 -0.05 -0.02 -0.04 1.69 1.60 3h2vA1 LYS 996 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 3h2vA1 LYS 996 HE2 0.01 0.01 0.04 -0.04 2.99 3.01 3h2vA1 LYS 996 HE3 0.01 -0.03 -0.00 -0.04 2.99 2.92 3h2vA1 ILE 997 H 0.01 0.49 -0.11 -0.55 8.25 8.09 3h2vA1 ILE 997 HA 0.01 0.03 0.50 -0.75 4.18 3.97 3h2vA1 ILE 997 HB 0.01 0.12 0.22 -0.04 1.89 2.20 3h2vA1 ILE 997 HG12 0.01 -0.04 0.03 -0.04 1.49 1.44 3h2vA1 ILE 997 HG13 0.01 0.17 0.08 -0.04 1.21 1.43 3h2vA1 ILE 997 HG23 0.01 -0.02 -0.09 -0.04 0.93 0.79 3h2vA1 ILE 997 HD13 0.01 -0.02 -0.02 -0.04 0.88 0.81 3h2vA1 LEU 998 H 0.01 0.78 0.02 -0.55 8.37 8.64 3h2vA1 LEU 998 HA 0.01 -0.01 0.40 -0.75 4.35 4.01 3h2vA1 LEU 998 HB2 0.02 0.09 0.09 -0.04 1.64 1.80 3h2vA1 LEU 998 HB3 0.02 -0.06 -0.04 -0.04 1.64 1.52 3h2vA1 LEU 998 HG 0.02 0.12 0.09 -0.04 1.64 1.82 3h2vA1 LEU 998 HD13 0.04 -0.02 -0.18 -0.04 0.93 0.73 3h2vA1 LEU 998 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 3h2vA1 SER 999 H 0.01 0.37 -0.48 -0.55 8.46 7.82 3h2vA1 SER 999 HA 0.01 0.03 0.45 -0.75 4.49 4.23 3h2vA1 SER 999 HB2 0.01 -0.03 -0.01 -0.04 3.95 3.88 3h2vA1 SER 999 HB3 0.01 0.01 0.11 -0.04 3.93 4.02 3h2vA1 THR 1000 H 0.01 0.36 -0.35 -0.55 8.28 7.76 3h2vA1 THR 1000 HA 0.01 0.04 0.52 -0.75 4.39 4.20 3h2vA1 THR 1000 HB 0.01 0.11 0.22 -0.04 4.32 4.62 3h2vA1 THR 1000 HG23 0.00 -0.03 -0.05 -0.04 1.22 1.11 3h2vA1 VAL 1001 H 0.01 0.45 -0.04 -0.55 8.24 8.11 3h2vA1 VAL 1001 HA 0.00 0.00 0.34 -0.75 4.13 3.73 3h2vA1 VAL 1001 HB 0.00 -0.05 0.07 -0.04 2.12 2.11 3h2vA1 VAL 1001 HG13 0.01 0.02 0.13 -0.04 0.97 1.08 3h2vA1 VAL 1001 HG23 0.01 0.01 -0.19 -0.04 0.95 0.73 3h2vA1 LYS 1002 H 0.01 0.41 -0.39 -0.55 8.42 7.89 3h2vA1 LYS 1002 HA 0.01 -0.01 0.43 -0.75 4.32 4.00 3h2vA1 LYS 1002 HB2 0.01 0.03 0.06 -0.04 1.87 1.93 3h2vA1 LYS 1002 HB3 0.01 0.11 0.10 -0.04 1.79 1.97 3h2vA1 LYS 1002 HG2 0.01 0.00 -0.06 -0.04 1.46 1.37 3h2vA1 LYS 1002 HG3 0.01 -0.01 -0.10 -0.04 1.46 1.32 3h2vA1 LYS 1002 HD2 0.01 -0.07 -0.06 -0.04 1.69 1.52 3h2vA1 LYS 1002 HD3 0.01 -0.03 -0.04 -0.04 1.68 1.59 3h2vA1 LYS 1002 HE2 0.01 0.09 0.04 -0.04 2.99 3.09 3h2vA1 LYS 1002 HE3 0.01 -0.00 0.03 -0.04 2.99 2.98 3h2vA1 ALA 1003 H 0.01 0.47 -0.26 -0.55 8.40 8.07 3h2vA1 ALA 1003 HA 0.00 0.01 0.39 -0.75 4.34 3.99 3h2vA1 ALA 1003 HB3 0.00 0.00 0.13 -0.04 1.41 1.51 3h2vA1 THR 1004 H 0.00 0.48 -0.05 -0.55 8.28 8.18 3h2vA1 THR 1004 HA 0.00 0.04 0.50 -0.75 4.39 4.18 3h2vA1 THR 1004 HB 0.00 -0.06 0.09 -0.04 4.32 4.31 3h2vA1 THR 1004 HG23 0.00 0.06 0.06 -0.04 1.22 1.30 3h2vA1 MET 1005 H 0.00 0.36 -0.33 -0.55 8.47 7.96 3h2vA1 MET 1005 HA 0.00 -0.07 0.47 -0.75 4.52 4.16 3h2vA1 MET 1005 HB2 0.00 0.18 0.21 -0.04 2.15 2.51 3h2vA1 MET 1005 HB3 0.00 -0.03 -0.02 -0.04 2.03 1.94 3h2vA1 MET 1005 HG2 0.00 -0.11 0.04 -0.04 2.63 2.53 3h2vA1 MET 1005 HG3 0.00 0.03 0.02 -0.04 2.56 2.58 3h2vA1 MET 1005 HE3 0.00 -0.01 -0.07 -0.04 2.10 1.98 3h2vA1 LEU 1006 H 0.00 0.31 -0.30 -0.55 8.37 7.84 3h2vA1 LEU 1006 HA 0.00 -0.04 0.48 -0.75 4.35 4.04 3h2vA1 LEU 1006 HB2 0.00 0.15 0.23 -0.04 1.64 1.98 3h2vA1 LEU 1006 HB3 0.00 0.33 0.16 -0.04 1.64 2.09 3h2vA1 LEU 1006 HG 0.00 0.07 0.08 -0.04 1.64 1.75 3h2vA1 LEU 1006 HD13 0.00 -0.06 -0.16 -0.04 0.93 0.67 3h2vA1 LEU 1006 HD23 0.00 -0.04 0.01 -0.04 0.89 0.82 3h2vA1 GLY 1007 H 0.00 0.15 0.20 -0.55 8.43 8.24 3h2vA1 GLY 1007 HA2 0.00 -0.05 0.38 -0.51 4.01 3.83 3h2vA1 GLY 1007 HA3 0.00 0.10 0.72 -0.51 4.01 4.32 3h2vA1 ARG 1008 H 0.00 0.43 -0.55 -0.55 8.46 7.79 3h2vA1 ARG 1008 HA 0.00 -0.08 0.39 -0.75 4.34 3.90 3h2vA1 ARG 1008 HB2 0.00 0.41 0.20 -0.04 1.90 2.46 3h2vA1 ARG 1008 HB3 0.00 -0.20 0.04 -0.04 1.80 1.60 3h2vA1 ARG 1008 HG2 0.00 -0.00 0.07 -0.04 1.67 1.70 3h2vA1 ARG 1008 HG3 0.00 -0.22 0.14 -0.04 1.67 1.55 3h2vA1 ARG 1008 HD2 0.00 -0.09 0.04 -0.04 3.22 3.13 3h2vA1 ARG 1008 HD3 0.00 0.08 0.01 -0.04 3.22 3.27 3h2vA1 THR 1009 H 0.00 -0.12 0.29 -0.55 8.28 7.91 3h2vA1 THR 1009 HA 0.00 0.24 0.85 -0.75 4.39 4.73 3h2vA1 THR 1009 HB 0.00 -0.01 0.08 -0.04 4.32 4.36 3h2vA1 THR 1009 HG23 0.00 0.06 -0.02 -0.04 1.22 1.22 3h2vA1 ASN 1010 H 0.00 -0.13 0.21 -0.55 8.53 8.06 3h2vA1 ASN 1010 HA 0.00 0.13 0.49 -0.75 4.76 4.63 3h2vA1 ASN 1010 HB2 0.00 0.02 0.00 -0.04 2.88 2.86 3h2vA1 ASN 1010 HB3 0.00 0.03 0.11 -0.04 2.79 2.89 3h2vA1 ASN 1010 HD21 0.00 0.08 0.12 -0.04 7.03 7.18 3h2vA1 ASN 1010 HD22 0.00 0.04 0.12 -0.04 7.74 7.86 3h2vA1 ILE 1011 H 0.00 -0.02 -0.15 -0.55 8.25 7.52 3h2vA1 ILE 1011 HA 0.00 -0.03 0.39 -0.75 4.18 3.79 3h2vA1 ILE 1011 HB 0.00 0.08 0.01 -0.04 1.89 1.94 3h2vA1 ILE 1011 HG12 0.00 0.02 0.01 -0.04 1.49 1.48 3h2vA1 ILE 1011 HG13 0.00 -0.03 0.01 -0.04 1.21 1.15 3h2vA1 ILE 1011 HG23 0.00 0.01 -0.11 -0.04 0.93 0.79 3h2vA1 ILE 1011 HD13 0.00 0.00 0.04 -0.04 0.88 0.88 3h2vA1 SER 1012 H 0.00 0.02 0.17 -0.55 8.46 8.10 3h2vA1 SER 1012 HA 0.00 0.21 0.45 -0.75 4.49 4.39 3h2vA1 SER 1012 HB2 0.00 0.11 0.15 -0.04 3.95 4.18 3h2vA1 SER 1012 HB3 0.00 0.04 0.17 -0.04 3.93 4.10 3h2vA1 ASP 1013 H 0.00 0.17 0.19 -0.55 8.40 8.21 3h2vA1 ASP 1013 HA 0.00 0.19 0.45 -0.75 4.63 4.51 3h2vA1 ASP 1013 HB2 0.00 -0.11 0.21 -0.04 2.71 2.77 3h2vA1 ASP 1013 HB3 0.00 0.05 0.03 -0.04 2.70 2.73 3h2vA1 GLU 1014 H 0.00 0.11 0.03 -0.55 8.60 8.19 3h2vA1 GLU 1014 HA 0.00 0.10 0.36 -0.75 4.29 4.00 3h2vA1 GLU 1014 HB2 -0.00 -0.04 0.11 -0.04 2.09 2.12 3h2vA1 GLU 1014 HB3 -0.00 0.06 -0.05 -0.04 1.99 1.96 3h2vA1 GLU 1014 HG2 -0.00 0.03 0.04 -0.04 2.34 2.37 3h2vA1 GLU 1014 HG3 -0.00 0.05 0.02 -0.04 2.34 2.37 3h2vA1 GLU 1015 H 0.00 0.00 -0.45 -0.55 8.60 7.60 3h2vA1 GLU 1015 HA -0.00 0.07 0.36 -0.75 4.29 3.96 3h2vA1 GLU 1015 HB2 0.00 -0.12 0.08 -0.04 2.09 2.00 3h2vA1 GLU 1015 HB3 0.00 0.10 -0.06 -0.04 1.99 1.99 3h2vA1 GLU 1015 HG2 -0.00 0.03 0.03 -0.04 2.34 2.35 3h2vA1 GLU 1015 HG3 -0.00 -0.02 0.01 -0.04 2.34 2.29 3h2vA1 SER 1016 H 0.00 0.51 -0.15 -0.55 8.46 8.27 3h2vA1 SER 1016 HA 0.00 0.03 0.47 -0.75 4.49 4.24 3h2vA1 SER 1016 HB2 0.00 0.01 -0.03 -0.04 3.95 3.89 3h2vA1 SER 1016 HB3 0.00 0.02 0.05 -0.04 3.93 3.96 3h2vA1 GLU 1017 H 0.00 0.52 -0.04 -0.55 8.60 8.54 3h2vA1 GLU 1017 HA 0.01 0.10 0.56 -0.75 4.29 4.20 3h2vA1 GLU 1017 HB2 0.00 0.03 0.09 -0.04 2.09 2.17 3h2vA1 GLU 1017 HB3 0.00 0.03 0.06 -0.04 1.99 2.05 3h2vA1 GLU 1017 HG2 0.01 -0.00 0.01 -0.04 2.34 2.31 3h2vA1 GLU 1017 HG3 0.01 -0.03 -0.02 -0.04 2.34 2.26 3h2vA1 GLN 1018 H 0.00 0.36 -0.42 -0.55 8.47 7.86 3h2vA1 GLN 1018 HA 0.00 0.04 0.52 -0.75 4.36 4.16 3h2vA1 GLN 1018 HB2 -0.00 0.16 0.12 -0.04 2.15 2.39 3h2vA1 GLN 1018 HB3 -0.00 0.10 0.08 -0.04 2.02 2.16 3h2vA1 GLN 1018 HG2 -0.01 -0.02 -0.02 -0.04 2.40 2.32 3h2vA1 GLN 1018 HG3 -0.01 -0.03 -0.04 -0.04 2.39 2.27 3h2vA1 GLN 1018 HE21 -0.02 0.01 -0.02 -0.04 6.97 6.90 3h2vA1 GLN 1018 HE22 -0.02 -0.01 -0.01 -0.04 7.69 7.60 3h2vA1 ALA 1019 H 0.00 0.43 -0.11 -0.55 8.40 8.18 3h2vA1 ALA 1019 HA 0.01 0.02 0.42 -0.75 4.34 4.03 3h2vA1 ALA 1019 HB3 0.01 0.05 0.12 -0.04 1.41 1.54 3h2vA1 THR 1020 H 0.01 0.46 -0.18 -0.55 8.28 8.02 3h2vA1 THR 1020 HA 0.02 0.02 0.33 -0.75 4.39 4.00 3h2vA1 THR 1020 HB 0.01 0.11 0.15 -0.04 4.32 4.56 3h2vA1 THR 1020 HG23 0.02 -0.02 -0.16 -0.04 1.22 1.02 3h2vA1 GLU 1021 H 0.01 0.33 -0.39 -0.55 8.60 8.01 3h2vA1 GLU 1021 HA 0.03 0.06 0.79 -0.75 4.29 4.42 3h2vA1 GLU 1021 HB2 0.01 0.07 0.13 -0.04 2.09 2.26 3h2vA1 GLU 1021 HB3 0.02 -0.06 0.11 -0.04 1.99 2.02 3h2vA1 GLU 1021 HG2 0.02 -0.07 -0.02 -0.04 2.34 2.22 3h2vA1 GLU 1021 HG3 0.01 0.49 0.13 -0.04 2.34 2.94 3h2vA1 MET 1022 H 0.02 0.53 -0.21 -0.55 8.47 8.27 3h2vA1 MET 1022 HA 0.03 0.06 0.55 -0.75 4.52 4.41 3h2vA1 MET 1022 HB2 0.02 0.05 -0.07 -0.04 2.15 2.11 3h2vA1 MET 1022 HB3 0.01 -0.06 0.08 -0.04 2.03 2.01 3h2vA1 MET 1022 HG2 -0.01 -0.02 0.08 -0.04 2.63 2.64 3h2vA1 MET 1022 HG3 0.00 0.15 0.22 -0.04 2.56 2.90 3h2vA1 MET 1022 HE3 -0.00 -0.01 -0.07 -0.04 2.10 1.98 3h2vA1 LEU 1023 H 0.03 0.34 -0.19 -0.55 8.37 8.00 3h2vA1 LEU 1023 HA 0.04 0.06 0.51 -0.75 4.35 4.21 3h2vA1 LEU 1023 HB2 0.02 0.16 0.14 -0.04 1.64 1.92 3h2vA1 LEU 1023 HB3 0.03 0.04 0.13 -0.04 1.64 1.80 3h2vA1 LEU 1023 HG 0.02 -0.01 -0.05 -0.04 1.64 1.55 3h2vA1 LEU 1023 HD13 0.02 -0.02 -0.02 -0.04 0.93 0.87 3h2vA1 LEU 1023 HD23 0.02 0.03 -0.08 -0.04 0.89 0.81 3h2vA1 VAL 1024 H 0.04 0.56 -0.03 -0.55 8.24 8.26 3h2vA1 VAL 1024 HA 0.03 -0.02 0.27 -0.75 4.13 3.66 3h2vA1 VAL 1024 HB 0.05 0.11 0.07 -0.04 2.12 2.31 3h2vA1 VAL 1024 HG13 0.03 -0.02 -0.17 -0.04 0.97 0.77 3h2vA1 VAL 1024 HG23 0.03 0.08 0.09 -0.04 0.95 1.11 3h2vA1 HIS 1025 H 0.14 0.30 -0.62 -0.55 8.41 7.69 3h2vA1 HIS 1025 HA 0.01 0.03 0.51 -0.75 4.63 4.43 3h2vA1 HIS 1025 HB2 0.01 0.12 0.15 -0.04 3.26 3.50 3h2vA1 HIS 1025 HB3 0.01 0.05 0.16 -0.04 3.20 3.38 3h2vA1 HIS 1025 HD2 0.01 0.01 -0.21 -0.04 6.97 6.73 3h2vA1 HIS 1025 HE1 0.01 -0.00 -0.01 -0.04 7.75 7.70 3h2vA1 ASN 1026 H 0.12 0.58 -0.13 -0.55 8.53 8.56 3h2vA1 ASN 1026 HA 0.05 -0.02 0.43 -0.75 4.76 4.46 3h2vA1 ASN 1026 HB2 0.08 0.32 0.26 -0.04 2.88 3.49 3h2vA1 ASN 1026 HB3 0.04 0.01 0.08 -0.04 2.79 2.88 3h2vA1 ASN 1026 HD21 0.03 0.21 0.13 -0.04 7.03 7.36 3h2vA1 ASN 1026 HD22 0.02 -0.05 -0.11 -0.04 7.74 7.56 3h2vA1 ALA 1027 H 0.02 0.76 -0.13 -0.55 8.40 8.50 3h2vA1 ALA 1027 HA 0.01 -0.01 0.36 -0.75 4.34 3.95 3h2vA1 ALA 1027 HB3 0.02 0.01 0.03 -0.04 1.41 1.43 3h2vA1 GLN 1028 H -0.03 0.65 -0.16 -0.55 8.47 8.38 3h2vA1 GLN 1028 HA -0.02 -0.03 0.41 -0.75 4.36 3.96 3h2vA1 GLN 1028 HB2 -0.15 0.19 0.23 -0.04 2.15 2.38 3h2vA1 GLN 1028 HB3 -0.08 -0.07 0.02 -0.04 2.02 1.85 3h2vA1 GLN 1028 HG2 -0.02 -0.06 0.08 -0.04 2.40 2.36 3h2vA1 GLN 1028 HG3 -0.01 0.08 0.12 -0.04 2.39 2.54 3h2vA1 GLN 1028 HE21 0.02 -0.03 -0.03 -0.04 6.97 6.88 3h2vA1 GLN 1028 HE22 0.01 -0.01 0.01 -0.04 7.69 7.66 3h2vA1 ASN 1029 H -0.13 0.51 -0.23 -0.55 8.53 8.15 3h2vA1 ASN 1029 HA -0.06 0.03 0.55 -0.75 4.76 4.52 3h2vA1 ASN 1029 HB2 -0.07 0.08 0.12 -0.04 2.88 2.97 3h2vA1 ASN 1029 HB3 -0.05 -0.06 0.08 -0.04 2.79 2.72 3h2vA1 ASN 1029 HD21 -0.36 -0.02 -0.01 -0.04 7.03 6.60 3h2vA1 ASN 1029 HD22 -0.05 -0.04 -0.01 -0.04 7.74 7.60 3h2vA1 LEU 1030 H -0.02 0.59 -0.10 -0.55 8.37 8.29 3h2vA1 LEU 1030 HA 0.00 -0.00 0.40 -0.75 4.35 3.99 3h2vA1 LEU 1030 HB2 0.01 0.07 0.03 -0.04 1.64 1.71 3h2vA1 LEU 1030 HB3 0.01 0.08 0.13 -0.04 1.64 1.82 3h2vA1 LEU 1030 HG 0.02 -0.02 -0.20 -0.04 1.64 1.39 3h2vA1 LEU 1030 HD13 0.01 -0.03 -0.00 -0.04 0.93 0.87 3h2vA1 LEU 1030 HD23 0.02 -0.00 -0.09 -0.04 0.89 0.77 3h2vA1 MET 1031 H -0.00 0.62 -0.11 -0.55 8.47 8.44 3h2vA1 MET 1031 HA 0.02 -0.01 0.43 -0.75 4.52 4.20 3h2vA1 MET 1031 HB2 0.01 0.10 0.11 -0.04 2.15 2.33 3h2vA1 MET 1031 HB3 0.02 -0.00 0.03 -0.04 2.03 2.04 3h2vA1 MET 1031 HG2 0.01 0.31 0.10 -0.04 2.63 3.01 3h2vA1 MET 1031 HG3 0.02 -0.10 -0.19 -0.04 2.56 2.25 3h2vA1 MET 1031 HE3 0.03 -0.02 -0.17 -0.04 2.10 1.89 3h2vA1 GLN 1032 H -0.01 0.56 -0.13 -0.55 8.47 8.34 3h2vA1 GLN 1032 HA 0.00 0.02 0.32 -0.75 4.36 3.94 3h2vA1 GLN 1032 HB2 -0.02 0.17 0.20 -0.04 2.15 2.46 3h2vA1 GLN 1032 HB3 -0.01 -0.01 -0.03 -0.04 2.02 1.92 3h2vA1 GLN 1032 HG2 -0.01 -0.01 0.02 -0.04 2.40 2.37 3h2vA1 GLN 1032 HG3 -0.02 -0.02 -0.00 -0.04 2.39 2.31 3h2vA1 GLN 1032 HE21 -0.00 -0.02 -0.03 -0.04 6.97 6.88 3h2vA1 GLN 1032 HE22 -0.01 0.01 -0.05 -0.04 7.69 7.60 3h2vA1 SER 1033 H -0.00 0.51 -0.32 -0.55 8.46 8.10 3h2vA1 SER 1033 HA 0.00 0.02 0.49 -0.75 4.49 4.25 3h2vA1 SER 1033 HB2 0.01 0.09 0.20 -0.04 3.95 4.20 3h2vA1 SER 1033 HB3 0.01 -0.02 0.06 -0.04 3.93 3.94 3h2vA1 VAL 1034 H 0.02 0.62 -0.03 -0.55 8.24 8.29 3h2vA1 VAL 1034 HA 0.03 -0.01 0.44 -0.75 4.13 3.83 3h2vA1 VAL 1034 HB 0.03 0.10 0.17 -0.04 2.12 2.37 3h2vA1 VAL 1034 HG13 0.04 -0.03 0.02 -0.04 0.97 0.96 3h2vA1 VAL 1034 HG23 0.02 0.12 0.09 -0.04 0.95 1.13 3h2vA1 LYS 1035 H 0.02 0.55 -0.24 -0.55 8.42 8.20 3h2vA1 LYS 1035 HA 0.05 0.02 0.41 -0.75 4.32 4.05 3h2vA1 LYS 1035 HB2 0.04 -0.02 0.10 -0.04 1.87 1.95 3h2vA1 LYS 1035 HB3 0.03 0.14 0.10 -0.04 1.79 2.01 3h2vA1 LYS 1035 HG2 0.02 0.11 -0.20 -0.04 1.46 1.35 3h2vA1 LYS 1035 HG3 0.03 -0.05 -0.15 -0.04 1.46 1.24 3h2vA1 LYS 1035 HD2 0.02 0.09 -0.05 -0.04 1.69 1.70 3h2vA1 LYS 1035 HD3 0.01 -0.03 -0.10 -0.04 1.68 1.52 3h2vA1 LYS 1035 HE2 0.01 -0.04 -0.05 -0.04 2.99 2.87 3h2vA1 LYS 1035 HE3 0.02 -0.02 -0.06 -0.04 2.99 2.88 3h2vA1 GLU 1036 H 0.02 0.41 -0.29 -0.55 8.60 8.19 3h2vA1 GLU 1036 HA 0.01 0.06 0.51 -0.75 4.29 4.11 3h2vA1 GLU 1036 HB2 0.01 0.23 0.24 -0.04 2.09 2.52 3h2vA1 GLU 1036 HB3 0.00 -0.04 -0.03 -0.04 1.99 1.87 3h2vA1 GLU 1036 HG2 -0.00 -0.06 0.02 -0.04 2.34 2.26 3h2vA1 GLU 1036 HG3 0.00 -0.02 0.05 -0.04 2.34 2.33 3h2vA1 THR 1037 H 0.02 0.52 -0.25 -0.55 8.28 8.02 3h2vA1 THR 1037 HA 0.01 0.03 0.42 -0.75 4.39 4.10 3h2vA1 THR 1037 HB 0.03 0.28 0.25 -0.04 4.32 4.85 3h2vA1 THR 1037 HG23 0.04 -0.03 -0.12 -0.04 1.22 1.08 3h2vA1 VAL 1038 H 0.04 0.50 -0.10 -0.55 8.24 8.13 3h2vA1 VAL 1038 HA 0.12 -0.03 0.11 -0.75 4.13 3.58 3h2vA1 VAL 1038 HB 0.07 0.22 0.00 -0.04 2.12 2.37 3h2vA1 VAL 1038 HG13 0.16 -0.01 -0.12 -0.04 0.97 0.96 3h2vA1 VAL 1038 HG23 0.10 0.06 0.06 -0.04 0.95 1.13 3h2vA1 ARG 1039 H -0.03 0.23 -1.34 -0.55 8.46 6.77 3h2vA1 ARG 1039 HA -0.16 0.14 0.82 -0.75 4.34 4.39 3h2vA1 ARG 1039 HB2 -0.03 0.16 -0.03 -0.04 1.90 1.96 3h2vA1 ARG 1039 HB3 -0.04 -0.09 0.06 -0.04 1.80 1.69 3h2vA1 ARG 1039 HG2 0.05 -0.03 -0.06 -0.04 1.67 1.59 3h2vA1 ARG 1039 HG3 0.03 0.33 -0.05 -0.04 1.67 1.94 3h2vA1 ARG 1039 HD2 0.01 0.01 0.02 -0.04 3.22 3.21 3h2vA1 ARG 1039 HD3 0.00 -0.08 -0.00 -0.04 3.22 3.10 3h2vA1 GLU 1040 H -0.06 0.42 0.15 -0.55 8.60 8.57 3h2vA1 GLU 1040 HA -0.11 0.17 1.23 -0.75 4.29 4.82 3h2vA1 GLU 1040 HB2 -0.04 0.08 0.10 -0.04 2.09 2.19 3h2vA1 GLU 1040 HB3 -0.05 -0.10 0.10 -0.04 1.99 1.90 3h2vA1 GLU 1040 HG2 -0.04 0.09 -0.04 -0.04 2.34 2.31 3h2vA1 GLU 1040 HG3 -0.03 0.00 -0.07 -0.04 2.34 2.21 3h2vA1 ALA 1041 H -0.09 0.79 0.00 -0.55 8.40 8.56 3h2vA1 ALA 1041 HA -0.02 0.04 0.45 -0.75 4.34 4.06 3h2vA1 ALA 1041 HB3 0.15 -0.00 -0.08 -0.04 1.41 1.44 3h2vA1 GLU 1042 H -0.64 0.24 -0.46 -0.55 8.60 7.19 3h2vA1 GLU 1042 HA -2.23 0.09 0.40 -0.75 4.29 1.79 3h2vA1 GLU 1042 HB2 -2.25 0.11 0.09 -0.04 2.09 0.00 3h2vA1 GLU 1042 HB3 -0.79 0.06 0.07 -0.04 1.99 1.29 3h2vA1 GLU 1042 HG2 -1.86 -0.03 0.03 -0.04 2.34 0.44 3h2vA1 GLU 1042 HG3 -1.66 0.02 -0.01 -0.04 2.34 0.65 3h2vA1 ALA 1043 H -0.34 0.28 -0.35 -0.55 8.40 7.45 3h2vA1 ALA 1043 HA -0.20 0.07 0.41 -0.75 4.34 3.86 3h2vA1 ALA 1043 HB3 -0.12 0.03 0.12 -0.04 1.41 1.40 3h2vA1 ALA 1044 H -0.16 0.36 -0.41 -0.55 8.40 7.65 3h2vA1 ALA 1044 HA -0.06 -0.03 0.53 -0.75 4.34 4.03 3h2vA1 ALA 1044 HB3 -0.03 0.01 0.04 -0.04 1.41 1.39 3h2vA1 SER 1045 H -0.20 0.38 -0.81 -0.55 8.46 7.29 3h2vA1 SER 1045 HA 0.04 0.12 0.62 -0.75 4.49 4.52 3h2vA1 SER 1045 HB2 -0.35 0.21 0.14 -0.04 3.95 3.91 3h2vA1 SER 1045 HB3 0.17 -0.04 0.09 -0.04 3.93 4.11 3h2vA1 ILE 1046 H -0.08 0.25 -0.24 -0.55 8.25 7.63 3h2vA1 ILE 1046 HA -0.02 0.07 0.37 -0.75 4.18 3.85 3h2vA1 ILE 1046 HB -0.05 0.02 0.18 -0.04 1.89 2.00 3h2vA1 ILE 1046 HG12 -0.12 0.01 0.10 -0.04 1.49 1.44 3h2vA1 ILE 1046 HG13 -0.09 0.01 0.17 -0.04 1.21 1.27 3h2vA1 ILE 1046 HG23 -0.02 -0.02 -0.07 -0.04 0.93 0.78 3h2vA1 ILE 1046 HD13 -0.04 -0.02 0.02 -0.04 0.88 0.80 3h2vA1 LYS 1047 H -0.02 0.00 -0.08 -0.55 8.42 7.77 3h2vA1 LYS 1047 HA -0.00 0.19 0.89 -0.75 4.32 4.64 3h2vA1 LYS 1047 HB2 -0.00 -0.01 -0.01 -0.04 1.87 1.81 3h2vA1 LYS 1047 HB3 -0.01 0.03 0.03 -0.04 1.79 1.80 3h2vA1 LYS 1047 HG2 -0.01 0.03 0.21 -0.04 1.46 1.65 3h2vA1 LYS 1047 HG3 -0.01 -0.11 0.02 -0.04 1.46 1.32 3h2vA1 LYS 1047 HD2 -0.02 -0.04 0.02 -0.04 1.69 1.62 3h2vA1 LYS 1047 HD3 -0.02 0.04 -0.03 -0.04 1.68 1.63 3h2vA1 LYS 1047 HE2 -0.04 -0.12 0.04 -0.04 2.99 2.83 3h2vA1 LYS 1047 HE3 -0.04 0.12 0.11 -0.04 2.99 3.14 3h2vA1 ILE 1048 H 0.00 0.23 0.03 -0.55 8.25 7.96 3h2vA1 ILE 1048 HA 0.01 0.28 0.94 -0.75 4.18 4.65 3h2vA1 ILE 1048 HB 0.01 -0.05 -0.02 -0.04 1.89 1.78 3h2vA1 ILE 1048 HG12 0.01 -0.07 -0.62 -0.04 1.49 0.77 3h2vA1 ILE 1048 HG13 0.01 0.09 -0.09 -0.04 1.21 1.18 3h2vA1 ILE 1048 HG23 0.01 -0.07 -0.28 -0.04 0.93 0.56 3h2vA1 ILE 1048 HD13 0.03 0.01 -0.01 -0.04 0.88 0.87 3h2vA1 ARG 1049 H 0.01 0.65 0.24 -0.55 8.46 8.81 3h2vA1 ARG 1049 HA 0.01 -0.01 0.39 -0.75 4.34 3.98 3h2vA1 ARG 1049 HB2 0.02 0.23 0.25 -0.04 1.90 2.36 3h2vA1 ARG 1049 HB3 0.01 -0.07 -0.00 -0.04 1.80 1.70 3h2vA1 ARG 1049 HG2 0.01 -0.08 0.05 -0.04 1.67 1.61 3h2vA1 ARG 1049 HG3 0.01 0.01 -0.03 -0.04 1.67 1.62 3h2vA1 ARG 1049 HD2 0.01 0.09 -0.01 -0.04 3.22 3.26 3h2vA1 ARG 1049 HD3 0.01 0.03 0.06 -0.04 3.22 3.28 3h2vA1 THR 1050 H 0.02 0.29 -0.01 -0.55 8.28 8.02 3h2vA1 THR 1050 HA 0.01 0.17 0.68 -0.75 4.39 4.50 3h2vA1 THR 1050 HB 0.01 0.13 -0.06 -0.04 4.32 4.36 3h2vA1 THR 1050 HG23 0.02 -0.17 0.05 -0.04 1.22 1.08 3h2vA1 ASP 1051 H 0.01 0.19 0.10 -0.55 8.40 8.14 3h2vA1 ASP 1051 HA -0.00 0.19 0.45 -0.75 4.63 4.52 3h2vA1 ASP 1051 HB2 0.00 -0.03 0.11 -0.04 2.71 2.75 3h2vA1 ASP 1051 HB3 -0.00 0.00 -0.01 -0.04 2.70 2.65 3h2vA1 ALA 1052 H 0.01 -0.14 -0.45 -0.55 8.40 7.28 3h2vA1 ALA 1052 HA 0.01 0.11 0.48 -0.75 4.34 4.19 3h2vA1 ALA 1052 HB3 0.01 -0.02 0.03 -0.04 1.41 1.39 3h2vA1 GLY 1053 H 0.03 -0.02 -0.20 -0.55 8.43 7.70 3h2vA1 GLY 1053 HA2 0.07 0.00 0.30 -0.51 4.01 3.87 3h2vA1 GLY 1053 HA3 0.06 -0.01 0.34 -0.51 4.01 3.89 3h2vA1 PHE 1054 H 0.19 0.04 0.10 -0.55 8.34 8.13 3h2vA1 PHE 1054 HA -0.01 0.17 0.58 -0.75 4.62 4.61 3h2vA1 PHE 1054 HB2 -0.00 -0.04 0.09 -0.04 3.15 3.16 3h2vA1 PHE 1054 HB3 0.00 0.03 -0.05 -0.04 3.06 3.00 3h2vA1 PHE 1054 HD2 -0.01 0.03 -0.06 -0.04 7.28 7.20 3h2vA1 PHE 1054 HE2 -0.03 -0.05 -0.01 -0.04 7.38 7.25 3h2vA1 PHE 1054 HZ -0.04 -0.08 0.01 -0.04 7.32 7.17 3h2vA1 THR 1055 H -1.31 0.19 0.16 -0.55 8.28 6.78 3h2vA1 THR 1055 HA -0.18 0.10 0.55 -0.75 4.39 4.10 3h2vA1 THR 1055 HB -0.25 -0.05 -0.02 -0.04 4.32 3.97 3h2vA1 THR 1055 HG23 -0.11 -0.01 -0.15 -0.04 1.22 0.92 3h2vA1 LEU 1056 H -0.13 0.22 0.16 -0.55 8.37 8.07 3h2vA1 LEU 1056 HA -0.41 0.24 1.02 -0.75 4.35 4.45 3h2vA1 LEU 1056 HB2 -0.19 0.03 0.01 -0.04 1.64 1.45 3h2vA1 LEU 1056 HB3 -0.85 0.03 -0.02 -0.04 1.64 0.77 3h2vA1 LEU 1056 HG -0.04 0.02 -0.11 -0.04 1.64 1.47 3h2vA1 LEU 1056 HD13 -0.07 -0.01 -0.06 -0.04 0.93 0.75 3h2vA1 LEU 1056 HD23 -0.15 -0.00 0.13 -0.04 0.89 0.82 3h2vA1 ARG 1057 H -0.43 0.52 0.12 -0.55 8.46 8.11 3h2vA1 ARG 1057 HA -0.20 0.08 0.66 -0.75 4.34 4.12 3h2vA1 ARG 1057 HB2 -0.17 -0.01 0.05 -0.04 1.90 1.72 3h2vA1 ARG 1057 HB3 -0.23 0.11 0.05 -0.04 1.80 1.69 3h2vA1 ARG 1057 HG2 -0.08 -0.07 -0.22 -0.04 1.67 1.26 3h2vA1 ARG 1057 HG3 -0.06 -0.02 -0.08 -0.04 1.67 1.47 3h2vA1 ARG 1057 HD2 -0.05 -0.03 -0.06 -0.04 3.22 3.03 3h2vA1 ARG 1057 HD3 -0.08 0.06 -0.11 -0.04 3.22 3.06 3h2vA1 TRP 1058 H -0.00 0.23 0.07 -0.55 7.97 7.72 3h2vA1 TRP 1058 HA -0.19 0.18 0.83 -0.75 4.62 4.67 3h2vA1 TRP 1058 HB2 -0.11 0.02 0.17 -0.04 3.23 3.27 3h2vA1 TRP 1058 HB3 -0.38 -0.01 0.05 -0.04 3.23 2.85 3h2vA1 TRP 1058 HD1 -0.16 0.10 -0.02 -0.04 7.22 7.10 3h2vA1 TRP 1058 HE1 -0.18 0.02 -0.13 -0.04 10.20 9.86 3h2vA1 TRP 1058 HE3 -2.52 0.02 -0.05 -0.04 7.59 5.00 3h2vA1 TRP 1058 HZ2 -0.20 -0.04 -0.34 -0.04 7.44 6.82 3h2vA1 TRP 1058 HZ3 -1.20 0.05 -0.02 -0.04 7.13 5.91 3h2vA1 TRP 1058 HH2 -0.30 -0.05 -0.05 -0.04 7.19 6.74 3h2vA1 VAL 1059 H 0.21 0.31 -0.10 -0.55 8.24 8.12 3h2vA1 VAL 1059 HA 0.28 0.21 1.09 -0.75 4.13 4.95 3h2vA1 VAL 1059 HB 0.09 -0.02 0.03 -0.04 2.12 2.18 3h2vA1 VAL 1059 HG13 0.08 -0.01 -0.17 -0.04 0.97 0.83 3h2vA1 VAL 1059 HG23 0.08 -0.01 -0.11 -0.04 0.95 0.86 3h2vA1 ARG 1060 H 0.20 0.13 0.10 -0.55 8.46 8.34 3h2vA1 ARG 1060 HA -0.18 0.17 0.55 -0.75 4.34 4.12 3h2vA1 ARG 1060 HB2 -0.07 -0.08 0.12 -0.04 1.90 1.83 3h2vA1 ARG 1060 HB3 -0.24 0.15 0.06 -0.04 1.80 1.73 3h2vA1 ARG 1060 HG2 -0.16 -0.07 0.02 -0.04 1.67 1.42 3h2vA1 ARG 1060 HG3 -0.23 -0.04 0.04 -0.04 1.67 1.40 3h2vA1 ARG 1060 HD2 -1.19 0.37 0.05 -0.04 3.22 2.41 3h2vA1 ARG 1060 HD3 -2.51 -0.07 -0.07 -0.04 3.22 0.54 3h2vA1 LYS 1061 H -0.14 0.57 0.14 -0.55 8.42 8.43 3h2vA1 LYS 1061 HA -0.01 0.10 0.45 -0.75 4.32 4.10 3h2vA1 LYS 1061 HB2 -0.05 0.14 -0.20 -0.04 1.87 1.73 3h2vA1 LYS 1061 HB3 -0.04 0.02 0.01 -0.04 1.79 1.74 3h2vA1 LYS 1061 HG2 0.00 -0.04 -0.03 -0.04 1.46 1.35 3h2vA1 LYS 1061 HG3 0.02 -0.07 -0.16 -0.04 1.46 1.21 3h2vA1 LYS 1061 HD2 0.03 0.03 -0.27 -0.04 1.69 1.44 3h2vA1 LYS 1061 HD3 -0.01 0.21 -0.09 -0.04 1.68 1.75 3h2vA1 LYS 1061 HE2 0.01 -0.05 -0.01 -0.04 2.99 2.90 3h2vA1 LYS 1061 HE3 0.02 -0.09 -0.00 -0.04 2.99 2.88