============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 14 0.900 -4.943 -6.728 -13.756 -99.200 -91.000 PHE 23 1.000 1.118 2.453 -2.041 -99.200 -91.000 TRP 38 1.040 2.691 10.690 3.937 -99.200 -91.000 TRP6 38 1.020 2.698 8.879 2.425 -99.200 -91.000 HIS 49 0.900 11.538 -0.921 -11.477 -99.200 -91.000 TRP 51 1.040 6.852 5.850 -6.372 -99.200 -91.000 TRP6 51 1.020 5.915 6.663 -4.364 -99.200 -91.000 PHE 66 1.000 2.841 4.933 6.607 -99.200 -91.000 HIS 69 0.900 1.458 -2.468 6.508 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dofA4 GLY 881 HA2 -0.00 -0.04 0.15 -0.51 4.01 3.60 2dofA4 GLY 881 HA3 -0.00 -0.05 0.13 -0.51 4.01 3.58 2dofA4 SER 882 H -0.00 0.16 0.08 -0.55 8.46 8.15 2dofA4 SER 882 HA -0.00 0.16 0.84 -0.75 4.49 4.73 2dofA4 SER 882 HB2 -0.00 0.04 -0.01 -0.04 3.95 3.94 2dofA4 SER 882 HB3 -0.00 0.07 -0.13 -0.04 3.93 3.82 2dofA4 SER 883 H -0.00 0.14 0.10 -0.55 8.46 8.16 2dofA4 SER 883 HA -0.00 0.02 0.46 -0.75 4.49 4.21 2dofA4 SER 883 HB2 -0.00 0.01 0.09 -0.04 3.95 4.01 2dofA4 SER 883 HB3 -0.00 -0.01 0.10 -0.04 3.93 3.98 2dofA4 GLY 884 H -0.00 0.07 0.15 -0.55 8.43 8.09 2dofA4 GLY 884 HA2 -0.00 0.12 0.48 -0.51 4.01 4.10 2dofA4 GLY 884 HA3 -0.00 0.01 0.26 -0.51 4.01 3.76 2dofA4 SER 885 H -0.00 0.11 0.11 -0.55 8.46 8.13 2dofA4 SER 885 HA -0.00 0.03 0.40 -0.75 4.49 4.16 2dofA4 SER 885 HB2 -0.00 -0.05 0.16 -0.04 3.95 4.01 2dofA4 SER 885 HB3 -0.00 0.07 0.06 -0.04 3.93 4.02 2dofA4 SER 886 H -0.01 0.11 0.22 -0.55 8.46 8.24 2dofA4 SER 886 HA -0.01 -0.03 0.33 -0.75 4.49 4.02 2dofA4 SER 886 HB2 -0.01 -0.00 0.04 -0.04 3.95 3.94 2dofA4 SER 886 HB3 -0.01 0.05 0.15 -0.04 3.93 4.07 2dofA4 GLY 887 H -0.01 0.14 0.17 -0.55 8.43 8.19 2dofA4 GLY 887 HA2 -0.01 0.08 0.28 -0.51 4.01 3.86 2dofA4 GLY 887 HA3 -0.00 0.18 0.75 -0.51 4.01 4.43 2dofA4 ASP 888 H 0.00 0.24 0.14 -0.55 8.40 8.23 2dofA4 ASP 888 HA 0.01 0.12 0.41 -0.75 4.63 4.42 2dofA4 ASP 888 HB2 0.00 -0.01 0.10 -0.04 2.71 2.76 2dofA4 ASP 888 HB3 0.01 0.08 0.01 -0.04 2.70 2.76 2dofA4 ARG 889 H 0.00 0.14 -0.16 -0.55 8.46 7.89 2dofA4 ARG 889 HA 0.00 0.09 0.28 -0.75 4.34 3.95 2dofA4 ARG 889 HB2 -0.00 0.03 0.03 -0.04 1.90 1.92 2dofA4 ARG 889 HB3 -0.00 0.02 -0.13 -0.04 1.80 1.65 2dofA4 ARG 889 HG2 -0.00 0.00 -0.02 -0.04 1.67 1.61 2dofA4 ARG 889 HG3 -0.00 0.02 0.01 -0.04 1.67 1.66 2dofA4 ARG 889 HD2 -0.00 -0.02 -0.11 -0.04 3.22 3.04 2dofA4 ARG 889 HD3 -0.00 0.03 -0.03 -0.04 3.22 3.18 2dofA4 GLU 890 H -0.01 0.11 -0.46 -0.55 8.60 7.70 2dofA4 GLU 890 HA -0.01 0.06 0.41 -0.75 4.29 4.01 2dofA4 GLU 890 HB2 -0.01 -0.06 0.06 -0.04 2.09 2.03 2dofA4 GLU 890 HB3 -0.03 0.11 0.03 -0.04 1.99 2.07 2dofA4 GLU 890 HG2 -0.03 -0.02 0.12 -0.04 2.34 2.37 2dofA4 GLU 890 HG3 -0.02 0.01 0.04 -0.04 2.34 2.34 2dofA4 ARG 891 H 0.00 0.37 -0.49 -0.55 8.46 7.79 2dofA4 ARG 891 HA 0.04 0.03 0.74 -0.75 4.34 4.40 2dofA4 ARG 891 HB2 0.01 0.03 0.09 -0.04 1.90 1.99 2dofA4 ARG 891 HB3 0.03 0.04 0.23 -0.04 1.80 2.06 2dofA4 ARG 891 HG2 0.13 -0.06 0.12 -0.04 1.67 1.82 2dofA4 ARG 891 HG3 0.09 -0.02 0.05 -0.04 1.67 1.74 2dofA4 ARG 891 HD2 0.13 -0.01 0.01 -0.04 3.22 3.32 2dofA4 ARG 891 HD3 0.04 0.01 -0.00 -0.04 3.22 3.22 2dofA4 GLU 892 H 0.02 0.26 -0.59 -0.55 8.60 7.74 2dofA4 GLU 892 HA 0.02 0.15 0.66 -0.75 4.29 4.36 2dofA4 GLU 892 HB2 0.01 0.08 0.11 -0.04 2.09 2.24 2dofA4 GLU 892 HB3 0.01 -0.02 0.15 -0.04 1.99 2.09 2dofA4 GLU 892 HG2 0.00 -0.00 -0.02 -0.04 2.34 2.28 2dofA4 GLU 892 HG3 0.01 -0.03 -0.31 -0.04 2.34 1.97 2dofA4 GLN 893 H 0.03 0.20 0.01 -0.55 8.47 8.16 2dofA4 GLN 893 HA 0.02 0.25 0.89 -0.75 4.36 4.77 2dofA4 GLN 893 HB2 0.01 0.06 -0.01 -0.04 2.15 2.17 2dofA4 GLN 893 HB3 0.01 0.03 0.15 -0.04 2.02 2.17 2dofA4 GLN 893 HG2 -0.00 0.06 0.06 -0.04 2.40 2.47 2dofA4 GLN 893 HG3 0.00 -0.14 0.16 -0.04 2.39 2.37 2dofA4 GLN 893 HE21 -0.01 0.04 0.02 -0.04 6.97 6.98 2dofA4 GLN 893 HE22 -0.01 0.02 0.01 -0.04 7.69 7.67 2dofA4 HIS 894 H 0.11 0.28 -0.42 -0.55 8.41 7.84 2dofA4 HIS 894 HA -0.01 0.08 0.50 -0.75 4.63 4.45 2dofA4 HIS 894 HB2 -0.00 0.09 0.10 -0.04 3.26 3.41 2dofA4 HIS 894 HB3 -0.00 0.08 0.04 -0.04 3.20 3.27 2dofA4 HIS 894 HD2 -0.00 -0.23 0.09 -0.04 6.97 6.78 2dofA4 HIS 894 HE1 0.00 0.04 -0.04 -0.04 7.75 7.71 2dofA4 LYS 895 H -0.03 0.18 -0.15 -0.55 8.42 7.87 2dofA4 LYS 895 HA -0.24 0.07 0.29 -0.75 4.32 3.69 2dofA4 LYS 895 HB2 -0.05 -0.02 0.03 -0.04 1.87 1.80 2dofA4 LYS 895 HB3 -0.07 0.07 -0.06 -0.04 1.79 1.69 2dofA4 LYS 895 HG2 -0.10 -0.04 0.05 -0.04 1.46 1.33 2dofA4 LYS 895 HG3 -0.05 0.06 0.03 -0.04 1.46 1.46 2dofA4 LYS 895 HD2 -0.05 0.03 0.02 -0.04 1.69 1.64 2dofA4 LYS 895 HD3 -0.06 0.02 0.02 -0.04 1.68 1.62 2dofA4 LYS 895 HE2 -0.08 0.03 0.02 -0.04 2.99 2.92 2dofA4 LYS 895 HE3 -0.14 -0.02 0.08 -0.04 2.99 2.86 2dofA4 ARG 896 H -0.02 0.08 -0.68 -0.55 8.46 7.28 2dofA4 ARG 896 HA -0.05 0.15 0.64 -0.75 4.34 4.32 2dofA4 ARG 896 HB2 -0.04 0.02 0.01 -0.04 1.90 1.85 2dofA4 ARG 896 HB3 -0.01 0.08 0.10 -0.04 1.80 1.92 2dofA4 ARG 896 HG2 -0.04 -0.06 -0.29 -0.04 1.67 1.24 2dofA4 ARG 896 HG3 -0.06 0.03 -0.06 -0.04 1.67 1.54 2dofA4 ARG 896 HD2 -0.02 0.01 -0.03 -0.04 3.22 3.15 2dofA4 ARG 896 HD3 -0.04 -0.02 -0.06 -0.04 3.22 3.05 2dofA4 GLU 897 H 0.04 0.37 0.10 -0.55 8.60 8.56 2dofA4 GLU 897 HA 0.03 -0.00 0.38 -0.75 4.29 3.94 2dofA4 GLU 897 HB2 0.20 -0.01 0.28 -0.04 2.09 2.52 2dofA4 GLU 897 HB3 0.08 -0.01 0.03 -0.04 1.99 2.05 2dofA4 GLU 897 HG2 0.03 -0.03 0.09 -0.04 2.34 2.38 2dofA4 GLU 897 HG3 0.05 0.26 0.09 -0.04 2.34 2.70 2dofA4 GLU 898 H 0.17 0.53 -0.14 -0.55 8.60 8.62 2dofA4 GLU 898 HA 0.12 -0.03 0.31 -0.75 4.29 3.93 2dofA4 GLU 898 HB2 0.05 -0.02 -0.02 -0.04 2.09 2.06 2dofA4 GLU 898 HB3 0.08 -0.01 0.03 -0.04 1.99 2.05 2dofA4 GLU 898 HG2 -0.08 0.14 -0.19 -0.04 2.34 2.17 2dofA4 GLU 898 HG3 -0.04 0.00 -0.10 -0.04 2.34 2.17 2dofA4 ALA 899 H -0.01 0.30 -0.35 -0.55 8.40 7.78 2dofA4 ALA 899 HA 0.01 -0.05 0.28 -0.75 4.34 3.83 2dofA4 ALA 899 HB3 -0.07 0.05 0.00 -0.04 1.41 1.35 2dofA4 ILE 900 H -0.01 0.50 -0.09 -0.55 8.25 8.10 2dofA4 ILE 900 HA -0.00 -0.01 0.37 -0.75 4.18 3.78 2dofA4 ILE 900 HB 0.02 0.09 0.23 -0.04 1.89 2.19 2dofA4 ILE 900 HG12 -0.06 -0.04 -0.00 -0.04 1.49 1.35 2dofA4 ILE 900 HG13 -0.04 0.09 -0.02 -0.04 1.21 1.19 2dofA4 ILE 900 HG23 0.02 -0.02 -0.08 -0.04 0.93 0.81 2dofA4 ILE 900 HD13 -0.02 -0.02 -0.05 -0.04 0.88 0.75 2dofA4 GLN 901 H 0.05 0.49 0.02 -0.55 8.47 8.48 2dofA4 GLN 901 HA 0.05 0.00 0.38 -0.75 4.36 4.04 2dofA4 GLN 901 HB2 0.05 0.07 0.10 -0.04 2.15 2.34 2dofA4 GLN 901 HB3 0.04 -0.01 -0.02 -0.04 2.02 1.98 2dofA4 GLN 901 HG2 0.03 0.00 0.02 -0.04 2.40 2.41 2dofA4 GLN 901 HG3 0.03 -0.03 0.04 -0.04 2.39 2.40 2dofA4 GLN 901 HE21 0.01 0.01 -0.01 -0.04 6.97 6.94 2dofA4 GLN 901 HE22 -0.00 -0.01 -0.03 -0.04 7.69 7.60 2dofA4 ASN 902 H 0.06 0.72 -0.09 -0.55 8.53 8.68 2dofA4 ASN 902 HA 0.04 -0.04 0.37 -0.75 4.76 4.37 2dofA4 ASN 902 HB2 0.06 0.25 0.12 -0.04 2.88 3.27 2dofA4 ASN 902 HB3 0.06 -0.08 -0.06 -0.04 2.79 2.67 2dofA4 ASN 902 HD21 0.06 0.42 0.11 -0.04 7.03 7.58 2dofA4 ASN 902 HD22 0.06 -0.07 -0.01 -0.04 7.74 7.68 2dofA4 PHE 903 H 0.18 0.67 -0.31 -0.55 8.34 8.33 2dofA4 PHE 903 HA 0.00 -0.06 0.38 -0.75 4.62 4.18 2dofA4 PHE 903 HB2 -0.04 0.16 0.15 -0.04 3.15 3.38 2dofA4 PHE 903 HB3 -0.01 0.10 0.19 -0.04 3.06 3.29 2dofA4 PHE 903 HD2 -0.04 0.00 -0.06 -0.04 7.28 7.14 2dofA4 PHE 903 HE2 -0.04 -0.00 -0.04 -0.04 7.38 7.25 2dofA4 PHE 903 HZ 0.22 -0.04 -0.08 -0.04 7.32 7.39 2dofA4 LYS 904 H 0.14 0.55 -0.04 -0.55 8.42 8.52 2dofA4 LYS 904 HA -0.05 0.01 0.41 -0.75 4.32 3.93 2dofA4 LYS 904 HB2 0.04 0.13 0.19 -0.04 1.87 2.18 2dofA4 LYS 904 HB3 0.01 -0.02 0.02 -0.04 1.79 1.77 2dofA4 LYS 904 HG2 0.09 -0.02 0.03 -0.04 1.46 1.51 2dofA4 LYS 904 HG3 0.14 0.07 0.07 -0.04 1.46 1.69 2dofA4 LYS 904 HD2 0.05 -0.01 -0.02 -0.04 1.69 1.67 2dofA4 LYS 904 HD3 0.05 -0.00 -0.00 -0.04 1.68 1.68 2dofA4 LYS 904 HE2 0.05 0.01 -0.02 -0.04 2.99 2.98 2dofA4 LYS 904 HE3 0.07 -0.01 -0.07 -0.04 2.99 2.93 2dofA4 ALA 905 H -0.00 0.54 -0.09 -0.55 8.40 8.31 2dofA4 ALA 905 HA -0.04 0.03 0.39 -0.75 4.34 3.97 2dofA4 ALA 905 HB3 0.00 0.03 0.07 -0.04 1.41 1.47 2dofA4 LEU 906 H -0.06 0.61 -0.24 -0.55 8.37 8.13 2dofA4 LEU 906 HA -0.03 -0.03 0.43 -0.75 4.35 3.96 2dofA4 LEU 906 HB2 -0.01 -0.05 0.08 -0.04 1.64 1.63 2dofA4 LEU 906 HB3 -0.14 0.21 0.17 -0.04 1.64 1.84 2dofA4 LEU 906 HG -0.06 0.01 -0.27 -0.04 1.64 1.27 2dofA4 LEU 906 HD13 0.04 -0.03 0.05 -0.04 0.93 0.95 2dofA4 LEU 906 HD23 0.03 -0.02 -0.07 -0.04 0.89 0.79 2dofA4 LEU 907 H -0.23 0.46 -0.29 -0.55 8.37 7.76 2dofA4 LEU 907 HA -0.12 -0.06 0.42 -0.75 4.35 3.84 2dofA4 LEU 907 HB2 -0.41 0.20 0.20 -0.04 1.64 1.59 2dofA4 LEU 907 HB3 -0.35 0.02 0.00 -0.04 1.64 1.26 2dofA4 LEU 907 HG -0.56 0.22 0.04 -0.04 1.64 1.30 2dofA4 LEU 907 HD13 0.00 -0.03 -0.13 -0.04 0.93 0.73 2dofA4 LEU 907 HD23 0.06 -0.03 -0.02 -0.04 0.89 0.86 2dofA4 SER 908 H -0.30 0.44 -0.12 -0.55 8.46 7.94 2dofA4 SER 908 HA 0.02 0.17 0.23 -0.75 4.49 4.15 2dofA4 SER 908 HB2 -0.05 -0.01 0.07 -0.04 3.95 3.92 2dofA4 SER 908 HB3 -0.03 0.02 0.10 -0.04 3.93 3.97 2dofA4 ASP 909 H -0.04 0.46 -0.22 -0.55 8.40 8.05 2dofA4 ASP 909 HA 0.01 0.02 0.36 -0.75 4.63 4.27 2dofA4 ASP 909 HB2 -0.01 0.08 0.18 -0.04 2.71 2.91 2dofA4 ASP 909 HB3 0.01 -0.04 -0.01 -0.04 2.70 2.61 2dofA4 MET 910 H -0.01 0.47 0.00 -0.55 8.47 8.38 2dofA4 MET 910 HA 0.02 -0.01 0.45 -0.75 4.52 4.23 2dofA4 MET 910 HB2 0.00 0.13 0.17 -0.04 2.15 2.41 2dofA4 MET 910 HB3 0.02 -0.06 -0.01 -0.04 2.03 1.93 2dofA4 MET 910 HG2 0.01 -0.04 0.10 -0.04 2.63 2.66 2dofA4 MET 910 HG3 0.02 -0.06 0.05 -0.04 2.56 2.52 2dofA4 MET 910 HE3 0.01 -0.01 -0.01 -0.04 2.10 2.04 2dofA4 VAL 911 H 0.02 0.32 -0.06 -0.55 8.24 7.97 2dofA4 VAL 911 HA 0.09 -0.00 0.82 -0.75 4.13 4.29 2dofA4 VAL 911 HB 0.15 0.08 0.24 -0.04 2.12 2.55 2dofA4 VAL 911 HG13 0.27 -0.04 -0.01 -0.04 0.97 1.14 2dofA4 VAL 911 HG23 0.13 -0.04 -0.06 -0.04 0.95 0.94 2dofA4 ARG 912 H 0.07 0.24 -0.24 -0.55 8.46 7.97 2dofA4 ARG 912 HA 0.16 0.11 0.59 -0.75 4.34 4.44 2dofA4 ARG 912 HB2 0.05 0.24 0.15 -0.04 1.90 2.31 2dofA4 ARG 912 HB3 0.05 -0.16 0.03 -0.04 1.80 1.68 2dofA4 ARG 912 HG2 0.04 -0.11 0.03 -0.04 1.67 1.59 2dofA4 ARG 912 HG3 0.07 0.03 0.09 -0.04 1.67 1.82 2dofA4 ARG 912 HD2 0.03 -0.07 0.00 -0.04 3.22 3.14 2dofA4 ARG 912 HD3 0.03 0.07 0.04 -0.04 3.22 3.32 2dofA4 SER 913 H 0.07 0.01 -0.12 -0.55 8.46 7.87 2dofA4 SER 913 HA 0.02 0.15 0.57 -0.75 4.49 4.48 2dofA4 SER 913 HB2 0.05 0.03 0.06 -0.04 3.95 4.05 2dofA4 SER 913 HB3 0.04 -0.22 0.02 -0.04 3.93 3.73 2dofA4 SER 914 H 0.00 0.15 0.12 -0.55 8.46 8.19 2dofA4 SER 914 HA -0.02 0.23 0.87 -0.75 4.49 4.82 2dofA4 SER 914 HB2 -0.06 0.01 0.21 -0.04 3.95 4.06 2dofA4 SER 914 HB3 -0.11 0.12 0.06 -0.04 3.93 3.95 2dofA4 ASP 915 H 0.04 0.06 -0.15 -0.55 8.40 7.81 2dofA4 ASP 915 HA 0.04 0.27 0.86 -0.75 4.63 5.05 2dofA4 ASP 915 HB2 0.03 -0.04 0.09 -0.04 2.71 2.75 2dofA4 ASP 915 HB3 0.03 0.01 0.20 -0.04 2.70 2.91 2dofA4 VAL 916 H 0.13 0.16 -0.43 -0.55 8.24 7.55 2dofA4 VAL 916 HA 0.09 0.20 0.86 -0.75 4.13 4.53 2dofA4 VAL 916 HB 0.13 -0.09 0.07 -0.04 2.12 2.18 2dofA4 VAL 916 HG13 0.09 0.03 -0.19 -0.04 0.97 0.86 2dofA4 VAL 916 HG23 0.36 0.03 -0.20 -0.04 0.95 1.10 2dofA4 SER 917 H 0.09 0.10 0.12 -0.55 8.46 8.22 2dofA4 SER 917 HA 0.22 0.30 0.88 -0.75 4.49 5.14 2dofA4 SER 917 HB2 0.07 0.12 -0.01 -0.04 3.95 4.09 2dofA4 SER 917 HB3 0.02 -0.17 0.02 -0.04 3.93 3.76 2dofA4 TRP 918 H 0.26 0.22 0.13 -0.55 7.97 8.03 2dofA4 TRP 918 HA -0.93 0.13 0.35 -0.75 4.62 3.42 2dofA4 TRP 918 HB2 -0.05 0.10 0.13 -0.04 3.23 3.37 2dofA4 TRP 918 HB3 -0.05 -0.06 0.18 -0.04 3.23 3.27 2dofA4 TRP 918 HD1 -0.01 0.01 -0.01 -0.04 7.22 7.17 2dofA4 TRP 918 HE1 0.02 0.02 -0.02 -0.04 10.20 10.17 2dofA4 TRP 918 HE3 -0.87 0.01 0.05 -0.04 7.59 6.75 2dofA4 TRP 918 HZ2 0.10 0.01 0.00 -0.04 7.44 7.51 2dofA4 TRP 918 HZ3 0.06 0.04 -0.10 -0.04 7.13 7.09 2dofA4 TRP 918 HH2 0.23 0.03 -0.10 -0.04 7.19 7.31 2dofA4 SER 919 H -0.08 0.11 -0.07 -0.55 8.46 7.88 2dofA4 SER 919 HA -0.70 0.09 0.35 -0.75 4.49 3.48 2dofA4 SER 919 HB2 -0.13 0.03 0.12 -0.04 3.95 3.93 2dofA4 SER 919 HB3 -0.14 -0.08 0.09 -0.04 3.93 3.76 2dofA4 ASP 920 H -0.15 0.06 -0.15 -0.55 8.40 7.62 2dofA4 ASP 920 HA -0.14 0.06 0.31 -0.75 4.63 4.10 2dofA4 ASP 920 HB2 -0.05 0.01 0.10 -0.04 2.71 2.73 2dofA4 ASP 920 HB3 -0.05 0.08 0.02 -0.04 2.70 2.70 2dofA4 THR 921 H -0.22 0.45 -0.34 -0.55 8.28 7.62 2dofA4 THR 921 HA -0.08 0.02 0.39 -0.75 4.39 3.97 2dofA4 THR 921 HB -0.44 0.14 0.15 -0.04 4.32 4.13 2dofA4 THR 921 HG23 0.15 -0.01 -0.07 -0.04 1.22 1.25 2dofA4 ARG 922 H -0.71 0.68 0.04 -0.55 8.46 7.91 2dofA4 ARG 922 HA -0.33 -0.02 0.40 -0.75 4.34 3.64 2dofA4 ARG 922 HB2 -1.66 0.03 0.13 -0.04 1.90 0.35 2dofA4 ARG 922 HB3 -0.63 0.03 0.13 -0.04 1.80 1.30 2dofA4 ARG 922 HG2 -0.28 0.01 -0.08 -0.04 1.67 1.28 2dofA4 ARG 922 HG3 -0.14 -0.02 0.04 -0.04 1.67 1.50 2dofA4 ARG 922 HD2 -0.15 -0.03 -0.02 -0.04 3.22 2.98 2dofA4 ARG 922 HD3 -0.50 -0.02 -0.02 -0.04 3.22 2.64 2dofA4 ARG 923 H -0.35 0.55 -0.16 -0.55 8.46 7.96 2dofA4 ARG 923 HA -0.33 0.04 0.48 -0.75 4.34 3.77 2dofA4 ARG 923 HB2 -0.18 -0.02 0.05 -0.04 1.90 1.72 2dofA4 ARG 923 HB3 -0.22 -0.06 0.04 -0.04 1.80 1.52 2dofA4 ARG 923 HG2 -0.20 -0.06 0.07 -0.04 1.67 1.45 2dofA4 ARG 923 HG3 -0.16 0.17 -0.05 -0.04 1.67 1.59 2dofA4 ARG 923 HD2 -0.11 0.00 -0.05 -0.04 3.22 3.02 2dofA4 ARG 923 HD3 -0.12 -0.05 -0.04 -0.04 3.22 2.96 2dofA4 THR 924 H -0.20 0.36 -0.32 -0.55 8.28 7.57 2dofA4 THR 924 HA -0.11 0.05 0.52 -0.75 4.39 4.09 2dofA4 THR 924 HB -0.06 0.08 0.20 -0.04 4.32 4.49 2dofA4 THR 924 HG23 -0.02 -0.02 -0.10 -0.04 1.22 1.04 2dofA4 LEU 925 H -0.13 0.69 0.03 -0.55 8.37 8.41 2dofA4 LEU 925 HA 0.05 0.04 0.56 -0.75 4.35 4.24 2dofA4 LEU 925 HB2 0.40 0.05 0.05 -0.04 1.64 2.10 2dofA4 LEU 925 HB3 0.48 -0.08 -0.00 -0.04 1.64 2.00 2dofA4 LEU 925 HG 0.06 0.24 0.06 -0.04 1.64 1.96 2dofA4 LEU 925 HD13 0.19 -0.02 -0.10 -0.04 0.93 0.96 2dofA4 LEU 925 HD23 0.03 -0.01 -0.09 -0.04 0.89 0.78 2dofA4 ARG 926 H -0.64 0.50 -0.09 -0.55 8.46 7.68 2dofA4 ARG 926 HA -2.64 -0.01 0.31 -0.75 4.34 1.24 2dofA4 ARG 926 HB2 -0.62 0.03 0.20 -0.04 1.90 1.46 2dofA4 ARG 926 HB3 -0.65 -0.03 -0.05 -0.04 1.80 1.03 2dofA4 ARG 926 HG2 -1.15 -0.05 0.01 -0.04 1.67 0.44 2dofA4 ARG 926 HG3 -1.64 0.07 0.10 -0.04 1.67 0.15 2dofA4 ARG 926 HD2 -0.29 -0.09 -0.09 -0.04 3.22 2.70 2dofA4 ARG 926 HD3 -0.42 -0.03 -0.22 -0.04 3.22 2.52 2dofA4 LYS 927 H -0.32 0.25 -0.42 -0.55 8.42 7.38 2dofA4 LYS 927 HA -0.16 0.01 0.39 -0.75 4.32 3.80 2dofA4 LYS 927 HB2 -0.08 -0.08 0.03 -0.04 1.87 1.71 2dofA4 LYS 927 HB3 -0.14 -0.01 0.09 -0.04 1.79 1.69 2dofA4 LYS 927 HG2 -0.14 0.13 0.05 -0.04 1.46 1.46 2dofA4 LYS 927 HG3 -0.07 -0.01 -0.08 -0.04 1.46 1.26 2dofA4 LYS 927 HD2 -0.06 -0.03 0.05 -0.04 1.69 1.62 2dofA4 LYS 927 HD3 -0.06 -0.08 0.00 -0.04 1.68 1.50 2dofA4 LYS 927 HE2 -0.12 0.11 0.07 -0.04 2.99 3.01 2dofA4 LYS 927 HE3 -0.09 -0.06 0.02 -0.04 2.99 2.82 2dofA4 ASP 928 H -0.10 0.14 -0.51 -0.55 8.40 7.38 2dofA4 ASP 928 HA 0.05 -0.03 0.38 -0.75 4.63 4.27 2dofA4 ASP 928 HB2 0.05 0.10 0.20 -0.04 2.71 3.02 2dofA4 ASP 928 HB3 0.16 0.12 0.09 -0.04 2.70 3.03 2dofA4 HIS 929 H 0.17 0.06 0.19 -0.55 8.41 8.28 2dofA4 HIS 929 HA 0.08 0.24 0.60 -0.75 4.63 4.80 2dofA4 HIS 929 HB2 0.04 0.08 0.14 -0.04 3.26 3.47 2dofA4 HIS 929 HB3 0.05 -0.11 0.20 -0.04 3.20 3.30 2dofA4 HIS 929 HD2 0.05 -0.04 -0.14 -0.04 6.97 6.79 2dofA4 HIS 929 HE1 0.03 0.01 -0.00 -0.04 7.75 7.74 2dofA4 ARG 930 H 0.22 0.10 0.10 -0.55 8.46 8.33 2dofA4 ARG 930 HA 0.11 0.04 0.34 -0.75 4.34 4.08 2dofA4 ARG 930 HB2 0.13 0.01 0.04 -0.04 1.90 2.04 2dofA4 ARG 930 HB3 0.10 0.03 -0.02 -0.04 1.80 1.87 2dofA4 ARG 930 HG2 0.10 0.03 0.05 -0.04 1.67 1.81 2dofA4 ARG 930 HG3 0.16 -0.06 0.12 -0.04 1.67 1.85 2dofA4 ARG 930 HD2 0.08 -0.01 0.06 -0.04 3.22 3.31 2dofA4 ARG 930 HD3 0.06 0.04 0.01 -0.04 3.22 3.30 2dofA4 TRP 931 H 0.28 0.07 -0.63 -0.55 7.97 7.15 2dofA4 TRP 931 HA 0.11 -0.06 0.19 -0.75 4.62 4.10 2dofA4 TRP 931 HB2 0.04 0.04 -0.13 -0.04 3.23 3.14 2dofA4 TRP 931 HB3 0.01 0.36 -0.14 -0.04 3.23 3.41 2dofA4 TRP 931 HD1 -0.01 0.03 -0.36 -0.04 7.22 6.84 2dofA4 TRP 931 HE1 0.01 -0.03 -0.10 -0.04 10.20 10.04 2dofA4 TRP 931 HE3 0.11 -0.04 -0.26 -0.04 7.59 7.37 2dofA4 TRP 931 HZ2 0.04 -0.02 -0.07 -0.04 7.44 7.35 2dofA4 TRP 931 HZ3 0.17 -0.05 -0.05 -0.04 7.13 7.16 2dofA4 TRP 931 HH2 0.09 -0.07 -0.05 -0.04 7.19 7.12 2dofA4 GLU 932 H 0.18 0.63 -0.44 -0.55 8.60 8.41 2dofA4 GLU 932 HA 0.15 0.01 0.33 -0.75 4.29 4.02 2dofA4 GLU 932 HB2 -0.14 0.07 0.13 -0.04 2.09 2.11 2dofA4 GLU 932 HB3 -0.05 -0.07 -0.01 -0.04 1.99 1.82 2dofA4 GLU 932 HG2 -0.13 -0.08 0.05 -0.04 2.34 2.14 2dofA4 GLU 932 HG3 0.04 -0.04 0.07 -0.04 2.34 2.37 2dofA4 SER 933 H -0.03 0.41 -0.04 -0.55 8.46 8.26 2dofA4 SER 933 HA -0.06 0.02 0.46 -0.75 4.49 4.15 2dofA4 SER 933 HB2 -0.01 -0.02 0.13 -0.04 3.95 4.01 2dofA4 SER 933 HB3 -0.01 0.03 0.06 -0.04 3.93 3.96 2dofA4 GLY 934 H -0.11 0.28 -0.22 -0.55 8.43 7.85 2dofA4 GLY 934 HA2 -0.18 -0.06 0.29 -0.51 4.01 3.54 2dofA4 GLY 934 HA3 -0.24 0.01 0.25 -0.51 4.01 3.53 2dofA4 SER 935 H -0.31 0.43 -0.94 -0.55 8.46 7.10 2dofA4 SER 935 HA -0.35 -0.05 0.30 -0.75 4.49 3.64 2dofA4 SER 935 HB2 -0.07 -0.11 0.05 -0.04 3.95 3.78 2dofA4 SER 935 HB3 -0.12 0.10 0.16 -0.04 3.93 4.02 2dofA4 LEU 936 H -0.16 0.49 -0.12 -0.55 8.37 8.04 2dofA4 LEU 936 HA -0.09 -0.04 0.35 -0.75 4.35 3.81 2dofA4 LEU 936 HB2 -0.13 -0.04 0.06 -0.04 1.64 1.50 2dofA4 LEU 936 HB3 -0.09 -0.11 0.03 -0.04 1.64 1.43 2dofA4 LEU 936 HG -0.09 0.16 0.19 -0.04 1.64 1.86 2dofA4 LEU 936 HD13 -0.07 -0.03 0.09 -0.04 0.93 0.88 2dofA4 LEU 936 HD23 -0.06 -0.03 0.01 -0.04 0.89 0.77 2dofA4 LEU 937 H -0.25 0.29 -0.45 -0.55 8.37 7.42 2dofA4 LEU 937 HA -0.16 -0.03 0.41 -0.75 4.35 3.82 2dofA4 LEU 937 HB2 -0.43 0.13 -0.05 -0.04 1.64 1.25 2dofA4 LEU 937 HB3 -0.29 -0.21 0.09 -0.04 1.64 1.18 2dofA4 LEU 937 HG -0.31 0.03 -0.01 -0.04 1.64 1.31 2dofA4 LEU 937 HD13 -0.87 -0.01 -0.05 -0.04 0.93 -0.04 2dofA4 LEU 937 HD23 -0.19 -0.03 -0.05 -0.04 0.89 0.58 2dofA4 GLU 938 H -0.14 0.02 0.19 -0.55 8.60 8.13 2dofA4 GLU 938 HA -0.05 0.36 0.98 -0.75 4.29 4.83 2dofA4 GLU 938 HB2 -0.02 0.03 0.14 -0.04 2.09 2.19 2dofA4 GLU 938 HB3 -0.05 0.17 0.02 -0.04 1.99 2.08 2dofA4 GLU 938 HG2 -0.07 -0.02 0.18 -0.04 2.34 2.38 2dofA4 GLU 938 HG3 -0.04 -0.31 -0.11 -0.04 2.34 1.84 2dofA4 ARG 939 H 0.03 0.28 0.15 -0.55 8.46 8.37 2dofA4 ARG 939 HA 0.18 0.09 0.33 -0.75 4.34 4.18 2dofA4 ARG 939 HB2 0.18 0.03 0.03 -0.04 1.90 2.09 2dofA4 ARG 939 HB3 0.15 0.09 0.14 -0.04 1.80 2.14 2dofA4 ARG 939 HG2 0.04 -0.16 0.11 -0.04 1.67 1.62 2dofA4 ARG 939 HG3 0.05 0.04 -0.03 -0.04 1.67 1.69 2dofA4 ARG 939 HD2 0.09 0.03 0.03 -0.04 3.22 3.33 2dofA4 ARG 939 HD3 0.06 0.05 0.06 -0.04 3.22 3.34 2dofA4 GLU 940 H -0.01 0.05 -0.40 -0.55 8.60 7.69 2dofA4 GLU 940 HA -0.07 0.08 0.41 -0.75 4.29 3.97 2dofA4 GLU 940 HB2 -0.04 -0.08 0.10 -0.04 2.09 2.04 2dofA4 GLU 940 HB3 -0.04 0.07 -0.00 -0.04 1.99 1.97 2dofA4 GLU 940 HG2 -0.00 -0.07 0.03 -0.04 2.34 2.25 2dofA4 GLU 940 HG3 -0.01 0.05 0.03 -0.04 2.34 2.36 2dofA4 GLU 941 H -0.07 0.05 0.01 -0.55 8.60 8.04 2dofA4 GLU 941 HA -0.08 0.05 0.38 -0.75 4.29 3.89 2dofA4 GLU 941 HB2 -0.09 -0.01 0.19 -0.04 2.09 2.14 2dofA4 GLU 941 HB3 -0.15 -0.06 0.16 -0.04 1.99 1.90 2dofA4 GLU 941 HG2 -0.12 0.01 0.02 -0.04 2.34 2.21 2dofA4 GLU 941 HG3 -0.11 0.01 -0.02 -0.04 2.34 2.18 2dofA4 LYS 942 H -0.13 0.65 -0.24 -0.55 8.42 8.15 2dofA4 LYS 942 HA -0.19 0.02 0.34 -0.75 4.32 3.74 2dofA4 LYS 942 HB2 0.10 0.05 0.05 -0.04 1.87 2.02 2dofA4 LYS 942 HB3 0.31 -0.01 -0.06 -0.04 1.79 1.99 2dofA4 LYS 942 HG2 -0.54 0.01 -0.12 -0.04 1.46 0.77 2dofA4 LYS 942 HG3 -0.16 0.08 -0.40 -0.04 1.46 0.94 2dofA4 LYS 942 HD2 -0.20 0.11 -0.32 -0.04 1.69 1.24 2dofA4 LYS 942 HD3 0.20 -0.06 -0.17 -0.04 1.68 1.61 2dofA4 LYS 942 HE2 -0.50 -0.01 -0.13 -0.04 2.99 2.31 2dofA4 LYS 942 HE3 0.08 -0.06 -0.11 -0.04 2.99 2.86 2dofA4 GLU 943 H -0.31 0.64 0.01 -0.55 8.60 8.39 2dofA4 GLU 943 HA -1.51 -0.06 0.36 -0.75 4.29 2.32 2dofA4 GLU 943 HB2 -0.65 0.10 0.20 -0.04 2.09 1.69 2dofA4 GLU 943 HB3 -0.35 0.09 0.15 -0.04 1.99 1.83 2dofA4 GLU 943 HG2 -0.54 -0.03 -0.03 -0.04 2.34 1.70 2dofA4 GLU 943 HG3 -1.56 -0.08 0.06 -0.04 2.34 0.73 2dofA4 LYS 944 H -0.17 0.51 -0.32 -0.55 8.42 7.88 2dofA4 LYS 944 HA -0.07 -0.02 0.39 -0.75 4.32 3.87 2dofA4 LYS 944 HB2 -0.07 0.00 0.09 -0.04 1.87 1.85 2dofA4 LYS 944 HB3 -0.05 0.14 0.15 -0.04 1.79 1.98 2dofA4 LYS 944 HG2 -0.03 -0.03 0.04 -0.04 1.46 1.39 2dofA4 LYS 944 HG3 -0.04 -0.03 -0.00 -0.04 1.46 1.35 2dofA4 LYS 944 HD2 -0.01 0.05 -0.56 -0.04 1.69 1.13 2dofA4 LYS 944 HD3 -0.01 -0.02 -0.08 -0.04 1.68 1.53 2dofA4 LYS 944 HE2 -0.03 0.03 0.00 -0.04 2.99 2.94 2dofA4 LYS 944 HE3 -0.01 -0.01 -0.06 -0.04 2.99 2.87 2dofA4 LEU 945 H -0.01 0.58 0.01 -0.55 8.37 8.40 2dofA4 LEU 945 HA 0.08 -0.02 0.39 -0.75 4.35 4.04 2dofA4 LEU 945 HB2 0.27 0.15 0.26 -0.04 1.64 2.28 2dofA4 LEU 945 HB3 0.34 -0.04 -0.01 -0.04 1.64 1.89 2dofA4 LEU 945 HG 0.01 0.07 0.07 -0.04 1.64 1.75 2dofA4 LEU 945 HD13 -0.11 -0.03 -0.05 -0.04 0.93 0.71 2dofA4 LEU 945 HD23 0.09 -0.01 0.01 -0.04 0.89 0.94 2dofA4 PHE 946 H 0.29 0.55 -0.04 -0.55 8.34 8.58 2dofA4 PHE 946 HA 0.15 0.02 0.36 -0.75 4.62 4.40 2dofA4 PHE 946 HB2 0.32 -0.01 0.05 -0.04 3.15 3.47 2dofA4 PHE 946 HB3 -0.02 0.08 0.12 -0.04 3.06 3.20 2dofA4 PHE 946 HD2 0.15 0.03 -0.04 -0.04 7.28 7.38 2dofA4 PHE 946 HE2 0.18 -0.00 -0.13 -0.04 7.38 7.39 2dofA4 PHE 946 HZ 0.16 0.04 -0.44 -0.04 7.32 7.04 2dofA4 ASN 947 H 0.19 0.58 -0.05 -0.55 8.53 8.71 2dofA4 ASN 947 HA -0.14 -0.05 0.36 -0.75 4.76 4.18 2dofA4 ASN 947 HB2 -0.01 0.15 0.18 -0.04 2.88 3.17 2dofA4 ASN 947 HB3 -0.01 -0.05 0.03 -0.04 2.79 2.72 2dofA4 ASN 947 HD21 -0.06 -0.01 -0.08 -0.04 7.03 6.83 2dofA4 ASN 947 HD22 -0.10 -0.12 -0.03 -0.04 7.74 7.46 2dofA4 GLU 948 H -0.01 0.62 -0.28 -0.55 8.60 8.39 2dofA4 GLU 948 HA -0.03 -0.04 0.42 -0.75 4.29 3.88 2dofA4 GLU 948 HB2 0.03 0.23 0.27 -0.04 2.09 2.57 2dofA4 GLU 948 HB3 0.01 -0.07 -0.00 -0.04 1.99 1.89 2dofA4 GLU 948 HG2 -0.01 -0.06 0.04 -0.04 2.34 2.27 2dofA4 GLU 948 HG3 -0.01 0.10 0.01 -0.04 2.34 2.41 2dofA4 HIS 949 H 0.05 0.64 0.06 -0.55 8.41 8.61 2dofA4 HIS 949 HA -0.05 -0.03 0.40 -0.75 4.63 4.19 2dofA4 HIS 949 HB2 -0.03 -0.06 0.11 -0.04 3.26 3.25 2dofA4 HIS 949 HB3 -0.14 0.10 0.22 -0.04 3.20 3.34 2dofA4 HIS 949 HD2 -0.10 -0.01 -0.11 -0.04 6.97 6.70 2dofA4 HIS 949 HE1 -0.01 -0.05 -0.01 -0.04 7.75 7.63 2dofA4 ILE 950 H -0.30 0.61 -0.05 -0.55 8.25 7.96 2dofA4 ILE 950 HA -0.34 0.05 0.39 -0.75 4.18 3.53 2dofA4 ILE 950 HB -0.33 0.05 0.15 -0.04 1.89 1.71 2dofA4 ILE 950 HG12 -0.97 0.15 0.02 -0.04 1.49 0.66 2dofA4 ILE 950 HG13 -1.22 -0.10 -0.09 -0.04 1.21 -0.24 2dofA4 ILE 950 HG23 -0.11 -0.05 -0.01 -0.04 0.93 0.72 2dofA4 ILE 950 HD13 -0.09 -0.03 0.02 -0.04 0.88 0.73 2dofA4 GLU 951 H -0.16 0.64 -0.02 -0.55 8.60 8.52 2dofA4 GLU 951 HA -0.08 -0.04 0.39 -0.75 4.29 3.81 2dofA4 GLU 951 HB2 -0.07 0.17 0.22 -0.04 2.09 2.37 2dofA4 GLU 951 HB3 -0.05 -0.06 0.01 -0.04 1.99 1.85 2dofA4 GLU 951 HG2 -0.05 0.02 0.11 -0.04 2.34 2.37 2dofA4 GLU 951 HG3 -0.03 -0.07 0.02 -0.04 2.34 2.22 2dofA4 ALA 952 H -0.12 0.58 -0.33 -0.55 8.40 7.99 2dofA4 ALA 952 HA -0.06 -0.03 0.43 -0.75 4.34 3.92 2dofA4 ALA 952 HB3 -0.07 0.02 0.11 -0.04 1.41 1.43 2dofA4 LEU 953 H -0.24 0.63 0.05 -0.55 8.37 8.26 2dofA4 LEU 953 HA -0.11 -0.04 0.38 -0.75 4.35 3.83 2dofA4 LEU 953 HB2 -0.20 0.08 0.22 -0.04 1.64 1.70 2dofA4 LEU 953 HB3 -0.12 -0.06 0.03 -0.04 1.64 1.44 2dofA4 LEU 953 HG -0.60 0.13 0.09 -0.04 1.64 1.21 2dofA4 LEU 953 HD13 -0.35 -0.04 -0.20 -0.04 0.93 0.30 2dofA4 LEU 953 HD23 -0.10 -0.01 0.05 -0.04 0.89 0.79 2dofA4 THR 954 H -0.10 0.44 -0.04 -0.55 8.28 8.04 2dofA4 THR 954 HA -0.04 -0.04 0.34 -0.75 4.39 3.89 2dofA4 THR 954 HB -0.03 -0.01 -0.02 -0.04 4.32 4.22 2dofA4 THR 954 HG23 -0.04 -0.01 0.05 -0.04 1.22 1.18 2dofA4 LYS 955 H -0.05 0.41 -0.20 -0.55 8.42 8.03 2dofA4 LYS 955 HA -0.02 -0.06 0.36 -0.75 4.32 3.84 2dofA4 LYS 955 HB2 -0.04 0.14 0.20 -0.04 1.87 2.14 2dofA4 LYS 955 HB3 -0.03 0.03 0.11 -0.04 1.79 1.86 2dofA4 LYS 955 HG2 -0.02 -0.05 0.07 -0.04 1.46 1.42 2dofA4 LYS 955 HG3 -0.02 -0.09 0.02 -0.04 1.46 1.33 2dofA4 LYS 955 HD2 -0.02 0.01 -0.15 -0.04 1.69 1.50 2dofA4 LYS 955 HD3 -0.02 0.06 -0.03 -0.04 1.68 1.65 2dofA4 LYS 955 HE2 -0.01 -0.04 0.00 -0.04 2.99 2.90 2dofA4 LYS 955 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.88 2dofA4 LYS 956 H -0.04 0.61 -0.09 -0.55 8.42 8.34 2dofA4 LYS 956 HA -0.02 -0.09 0.43 -0.75 4.32 3.89 2dofA4 LYS 956 HB2 -0.03 -0.04 0.10 -0.04 1.87 1.86 2dofA4 LYS 956 HB3 -0.04 0.06 0.22 -0.04 1.79 1.99 2dofA4 LYS 956 HG2 -0.02 -0.08 -0.02 -0.04 1.46 1.30 2dofA4 LYS 956 HG3 -0.01 -0.01 -0.18 -0.04 1.46 1.21 2dofA4 LYS 956 HD2 -0.01 0.01 0.03 -0.04 1.69 1.67 2dofA4 LYS 956 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 2dofA4 LYS 956 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.91 2dofA4 LYS 956 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 2dofA4 LYS 957 H -0.03 0.62 0.08 -0.55 8.42 8.54 2dofA4 LYS 957 HA -0.01 -0.18 0.35 -0.75 4.32 3.72 2dofA4 LYS 957 HB2 -0.03 -0.04 0.08 -0.04 1.87 1.84 2dofA4 LYS 957 HB3 -0.02 0.17 0.04 -0.04 1.79 1.94 2dofA4 LYS 957 HG2 -0.01 0.00 0.06 -0.04 1.46 1.47 2dofA4 LYS 957 HG3 -0.01 -0.09 0.07 -0.04 1.46 1.38 2dofA4 LYS 957 HD2 -0.01 -0.08 -0.01 -0.04 1.69 1.55 2dofA4 LYS 957 HD3 -0.01 0.07 -0.01 -0.04 1.68 1.69 2dofA4 LYS 957 HE2 -0.01 -0.05 -0.01 -0.04 2.99 2.89 2dofA4 LYS 957 HE3 -0.00 -0.08 -0.01 -0.04 2.99 2.86 2dofA4 ARG 958 H -0.01 -0.07 0.15 -0.55 8.46 7.97 2dofA4 ARG 958 HA -0.01 0.14 0.47 -0.75 4.34 4.20 2dofA4 ARG 958 HB2 -0.01 -0.06 0.05 -0.04 1.90 1.84 2dofA4 ARG 958 HB3 -0.00 -0.05 -0.05 -0.04 1.80 1.66 2dofA4 ARG 958 HG2 -0.00 0.02 0.09 -0.04 1.67 1.73 2dofA4 ARG 958 HG3 -0.01 0.01 0.06 -0.04 1.67 1.69 2dofA4 ARG 958 HD2 -0.00 0.09 0.02 -0.04 3.22 3.28 2dofA4 ARG 958 HD3 -0.00 -0.02 0.03 -0.04 3.22 3.19 2dofA4 GLU 959 H -0.01 0.05 0.15 -0.55 8.60 8.25 2dofA4 GLU 959 HA -0.01 0.22 0.70 -0.75 4.29 4.45 2dofA4 GLU 959 HB2 -0.01 0.08 0.10 -0.04 2.09 2.22 2dofA4 GLU 959 HB3 -0.00 -0.09 0.21 -0.04 1.99 2.06 2dofA4 GLU 959 HG2 -0.00 -0.02 -0.20 -0.04 2.34 2.08 2dofA4 GLU 959 HG3 -0.00 0.03 0.02 -0.04 2.34 2.34 2dofA4 SER 960 H -0.00 0.12 0.13 -0.55 8.46 8.16 2dofA4 SER 960 HA -0.00 0.14 0.93 -0.75 4.49 4.81 2dofA4 SER 960 HB2 -0.00 -0.01 0.11 -0.04 3.95 4.00 2dofA4 SER 960 HB3 -0.00 0.07 -0.03 -0.04 3.93 3.93 2dofA4 GLY 961 H -0.00 0.11 0.06 -0.55 8.43 8.05 2dofA4 GLY 961 HA2 -0.00 0.04 0.43 -0.51 4.01 3.97 2dofA4 GLY 961 HA3 -0.00 -0.02 0.37 -0.51 4.01 3.85 2dofA4 PRO 962 HA -0.00 0.10 0.39 -0.51 4.44 4.42 2dofA4 PRO 962 HB2 0.00 -0.01 0.02 -0.04 2.28 2.24 2dofA4 PRO 962 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 2dofA4 PRO 962 HG2 0.00 0.02 -0.06 -0.04 2.03 1.95 2dofA4 PRO 962 HG3 0.00 0.04 0.04 -0.04 2.03 2.07 2dofA4 PRO 962 HD2 -0.00 0.00 0.18 -0.04 3.68 3.82 2dofA4 PRO 962 HD3 -0.00 0.12 0.16 -0.04 3.65 3.89 2dofA4 SER 963 H -0.00 0.18 0.10 -0.55 8.46 8.19 2dofA4 SER 963 HA -0.00 0.09 0.59 -0.75 4.49 4.41 2dofA4 SER 963 HB2 -0.00 0.01 -0.07 -0.04 3.95 3.85 2dofA4 SER 963 HB3 -0.00 0.20 -0.19 -0.04 3.93 3.89 2dofA4 SER 964 H -0.00 0.18 0.07 -0.55 8.46 8.17 2dofA4 SER 964 HA 0.00 0.07 0.63 -0.75 4.49 4.44 2dofA4 SER 964 HB2 0.00 0.01 0.16 -0.04 3.95 4.09 2dofA4 SER 964 HB3 0.00 0.04 -0.01 -0.04 3.93 3.92 2dofA4 GLY 965 H 0.00 0.18 0.13 -0.55 8.43 8.19 2dofA4 GLY 965 HA2 -0.00 0.09 0.11 -0.51 4.01 3.71 2dofA4 GLY 965 HA3 -0.00 0.03 0.20 -0.51 4.01 3.73