============================================================================= 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 23 1.000 3.741 -5.796 14.764 -99.200 -91.000 PHE 24 1.000 1.350 -1.520 7.189 -99.200 -91.000 PHE 36 1.000 1.620 3.441 -1.435 -99.200 -91.000 PHE 39 1.000 -2.412 5.894 -8.713 -99.200 -91.000 PHE 47 1.000 7.178 2.162 8.405 -99.200 -91.000 TRP 53 1.040 -0.486 7.998 9.760 -99.200 -91.000 TRP6 53 1.020 -0.287 9.839 11.221 -99.200 -91.000 PHE 56 1.000 2.410 9.297 -1.943 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dnrA4 GLY 886 HA2 -0.01 -0.06 0.14 -0.51 4.01 3.57 2dnrA4 GLY 886 HA3 -0.02 -0.02 0.20 -0.51 4.01 3.65 2dnrA4 SER 887 H -0.02 0.13 0.02 -0.55 8.46 8.05 2dnrA4 SER 887 HA -0.03 0.20 0.88 -0.75 4.49 4.78 2dnrA4 SER 887 HB2 -0.02 -0.04 0.16 -0.04 3.95 4.01 2dnrA4 SER 887 HB3 -0.03 -0.00 0.08 -0.04 3.93 3.94 2dnrA4 SER 888 H -0.02 0.27 0.04 -0.55 8.46 8.20 2dnrA4 SER 888 HA -0.02 0.12 0.87 -0.75 4.49 4.71 2dnrA4 SER 888 HB2 -0.02 0.04 0.03 -0.04 3.95 3.97 2dnrA4 SER 888 HB3 -0.01 -0.04 0.02 -0.04 3.93 3.85 2dnrA4 GLY 889 H -0.01 0.03 0.12 -0.55 8.43 8.02 2dnrA4 GLY 889 HA2 -0.01 -0.07 0.41 -0.51 4.01 3.82 2dnrA4 GLY 889 HA3 -0.02 0.15 0.45 -0.51 4.01 4.08 2dnrA4 SER 890 H -0.02 0.03 0.16 -0.55 8.46 8.09 2dnrA4 SER 890 HA -0.02 0.07 0.51 -0.75 4.49 4.30 2dnrA4 SER 890 HB2 -0.01 -0.04 0.14 -0.04 3.95 3.99 2dnrA4 SER 890 HB3 -0.02 0.04 0.00 -0.04 3.93 3.92 2dnrA4 SER 891 H -0.03 0.14 0.20 -0.55 8.46 8.23 2dnrA4 SER 891 HA -0.04 0.13 0.64 -0.75 4.49 4.47 2dnrA4 SER 891 HB2 -0.06 -0.04 0.02 -0.04 3.95 3.83 2dnrA4 SER 891 HB3 -0.04 0.18 -0.15 -0.04 3.93 3.87 2dnrA4 GLY 892 H -0.05 0.14 -0.06 -0.55 8.43 7.90 2dnrA4 GLY 892 HA2 -0.03 0.14 0.26 -0.51 4.01 3.86 2dnrA4 GLY 892 HA3 -0.06 0.05 0.31 -0.51 4.01 3.80 2dnrA4 GLY 893 H -0.04 0.17 0.07 -0.55 8.43 8.09 2dnrA4 GLY 893 HA2 -0.06 0.17 0.75 -0.51 4.01 4.37 2dnrA4 GLY 893 HA3 -0.00 0.09 0.33 -0.51 4.01 3.92 2dnrA4 THR 894 H -0.11 0.13 0.00 -0.55 8.28 7.76 2dnrA4 THR 894 HA -0.04 0.40 1.08 -0.75 4.39 5.08 2dnrA4 THR 894 HB -0.22 -0.06 0.12 -0.04 4.32 4.12 2dnrA4 THR 894 HG23 -0.19 0.00 -0.13 -0.04 1.22 0.86 2dnrA4 VAL 895 H -0.08 0.65 0.34 -0.55 8.24 8.60 2dnrA4 VAL 895 HA -0.22 0.10 0.98 -0.75 4.13 4.24 2dnrA4 VAL 895 HB -0.18 0.05 -0.07 -0.04 2.12 1.88 2dnrA4 VAL 895 HG13 -0.27 0.03 -0.19 -0.04 0.97 0.50 2dnrA4 VAL 895 HG23 -0.16 0.04 -0.10 -0.04 0.95 0.68 2dnrA4 LEU 896 H -0.18 0.68 0.28 -0.55 8.37 8.61 2dnrA4 LEU 896 HA 0.05 0.10 0.83 -0.75 4.35 4.57 2dnrA4 LEU 896 HB2 -0.10 0.29 0.19 -0.04 1.64 1.97 2dnrA4 LEU 896 HB3 0.08 -0.03 -0.01 -0.04 1.64 1.63 2dnrA4 LEU 896 HG -0.01 -0.08 -0.07 -0.04 1.64 1.43 2dnrA4 LEU 896 HD13 -1.04 0.01 -0.30 -0.04 0.93 -0.44 2dnrA4 LEU 896 HD23 -0.11 0.01 -0.06 -0.04 0.89 0.69 2dnrA4 VAL 897 H 0.20 0.36 0.32 -0.55 8.24 8.57 2dnrA4 VAL 897 HA 0.11 0.32 0.93 -0.75 4.13 4.73 2dnrA4 VAL 897 HB 0.05 0.05 0.07 -0.04 2.12 2.26 2dnrA4 VAL 897 HG13 0.25 -0.02 -0.18 -0.04 0.97 0.98 2dnrA4 VAL 897 HG23 0.02 0.00 -0.31 -0.04 0.95 0.62 2dnrA4 SER 898 H 0.18 0.45 0.33 -0.55 8.46 8.88 2dnrA4 SER 898 HA 0.45 0.19 0.97 -0.75 4.49 5.34 2dnrA4 SER 898 HB2 0.18 -0.06 -0.01 -0.04 3.95 4.02 2dnrA4 SER 898 HB3 0.12 0.00 0.07 -0.04 3.93 4.08 2dnrA4 ILE 899 H 0.06 0.22 0.22 -0.55 8.25 8.20 2dnrA4 ILE 899 HA 0.06 0.40 0.97 -0.75 4.18 4.87 2dnrA4 ILE 899 HB -0.07 -0.03 -0.10 -0.04 1.89 1.65 2dnrA4 ILE 899 HG12 -0.86 -0.00 -0.05 -0.04 1.49 0.54 2dnrA4 ILE 899 HG13 -0.26 -0.06 -0.00 -0.04 1.21 0.85 2dnrA4 ILE 899 HG23 0.11 0.01 -0.25 -0.04 0.93 0.76 2dnrA4 ILE 899 HD13 -0.37 0.01 -0.21 -0.04 0.88 0.26 2dnrA4 LYS 900 H -0.00 0.23 0.07 -0.55 8.42 8.16 2dnrA4 LYS 900 HA -0.02 0.14 0.85 -0.75 4.32 4.54 2dnrA4 LYS 900 HB2 -0.00 -0.14 0.27 -0.04 1.87 1.96 2dnrA4 LYS 900 HB3 -0.01 -0.03 0.04 -0.04 1.79 1.75 2dnrA4 LYS 900 HG2 0.00 0.02 -0.03 -0.04 1.46 1.41 2dnrA4 LYS 900 HG3 0.02 0.15 -0.09 -0.04 1.46 1.50 2dnrA4 LYS 900 HD2 0.01 0.03 -0.04 -0.04 1.69 1.65 2dnrA4 LYS 900 HD3 0.01 -0.08 0.04 -0.04 1.68 1.60 2dnrA4 LYS 900 HE2 -0.00 -0.03 -0.03 -0.04 2.99 2.89 2dnrA4 LYS 900 HE3 0.00 0.02 -0.03 -0.04 2.99 2.94 2dnrA4 SER 901 H -0.06 0.33 0.14 -0.55 8.46 8.33 2dnrA4 SER 901 HA -0.05 0.11 0.85 -0.75 4.49 4.64 2dnrA4 SER 901 HB2 -0.13 0.05 -0.12 -0.04 3.95 3.70 2dnrA4 SER 901 HB3 -0.10 -0.07 -0.14 -0.04 3.93 3.58 2dnrA4 SER 902 H -0.04 0.10 0.13 -0.55 8.46 8.11 2dnrA4 SER 902 HA -0.04 0.16 0.60 -0.75 4.49 4.45 2dnrA4 SER 902 HB2 -0.03 -0.08 0.20 -0.04 3.95 4.00 2dnrA4 SER 902 HB3 -0.02 0.02 0.02 -0.04 3.93 3.91 2dnrA4 LEU 903 H -0.04 0.02 0.10 -0.55 8.37 7.90 2dnrA4 LEU 903 HA -0.03 0.14 0.42 -0.75 4.35 4.13 2dnrA4 LEU 903 HB2 -0.03 -0.01 0.09 -0.04 1.64 1.64 2dnrA4 LEU 903 HB3 -0.03 -0.13 0.01 -0.04 1.64 1.46 2dnrA4 LEU 903 HG -0.02 -0.01 0.07 -0.04 1.64 1.64 2dnrA4 LEU 903 HD13 -0.01 0.01 0.02 -0.04 0.93 0.91 2dnrA4 LEU 903 HD23 -0.01 0.01 0.05 -0.04 0.89 0.90 2dnrA4 PRO 904 HA -0.15 0.19 0.51 -0.51 4.44 4.48 2dnrA4 PRO 904 HB2 -0.04 0.04 0.06 -0.04 2.28 2.30 2dnrA4 PRO 904 HB3 -0.05 0.08 0.14 -0.04 2.02 2.15 2dnrA4 PRO 904 HG2 -0.01 0.03 0.05 -0.04 2.03 2.06 2dnrA4 PRO 904 HG3 -0.02 0.07 0.09 -0.04 2.03 2.14 2dnrA4 PRO 904 HD2 -0.02 0.04 0.23 -0.04 3.68 3.89 2dnrA4 PRO 904 HD3 -0.03 0.21 0.24 -0.04 3.65 4.03 2dnrA4 GLU 905 H -0.04 0.09 -0.30 -0.55 8.60 7.81 2dnrA4 GLU 905 HA 0.21 0.23 0.72 -0.75 4.29 4.70 2dnrA4 GLU 905 HB2 0.12 0.04 0.15 -0.04 2.09 2.36 2dnrA4 GLU 905 HB3 0.07 0.00 0.03 -0.04 1.99 2.05 2dnrA4 GLU 905 HG2 0.01 -0.09 -0.04 -0.04 2.34 2.18 2dnrA4 GLU 905 HG3 0.03 0.04 -0.14 -0.04 2.34 2.23 2dnrA4 ASN 906 H -0.18 0.13 -0.58 -0.55 8.53 7.36 2dnrA4 ASN 906 HA -0.01 0.22 0.89 -0.75 4.76 5.10 2dnrA4 ASN 906 HB2 -0.08 0.04 -0.03 -0.04 2.88 2.76 2dnrA4 ASN 906 HB3 -0.08 0.07 -0.08 -0.04 2.79 2.65 2dnrA4 ASN 906 HD21 -0.04 -0.09 0.02 -0.04 7.03 6.88 2dnrA4 ASN 906 HD22 -0.02 0.02 -0.01 -0.04 7.74 7.69 2dnrA4 ASN 907 H -0.30 0.11 -0.02 -0.55 8.53 7.78 2dnrA4 ASN 907 HA -0.27 0.02 0.27 -0.75 4.76 4.03 2dnrA4 ASN 907 HB2 -0.24 0.04 0.13 -0.04 2.88 2.77 2dnrA4 ASN 907 HB3 -0.30 0.02 0.14 -0.04 2.79 2.61 2dnrA4 ASN 907 HD21 -0.77 -0.01 0.03 -0.04 7.03 6.24 2dnrA4 ASN 907 HD22 -1.69 -0.00 0.03 -0.04 7.74 6.03 2dnrA4 PHE 908 H -0.55 -0.16 -1.05 -0.55 8.34 6.03 2dnrA4 PHE 908 HA -0.05 0.08 0.34 -0.75 4.62 4.24 2dnrA4 PHE 908 HB2 -0.06 -0.01 -0.19 -0.04 3.15 2.86 2dnrA4 PHE 908 HB3 -0.04 -0.02 -0.07 -0.04 3.06 2.89 2dnrA4 PHE 908 HD2 -0.02 0.06 -0.14 -0.04 7.28 7.14 2dnrA4 PHE 908 HE2 -0.02 -0.00 0.03 -0.04 7.38 7.35 2dnrA4 PHE 908 HZ -0.02 -0.03 0.02 -0.04 7.32 7.25 2dnrA4 PHE 909 H 0.33 0.13 0.07 -0.55 8.34 8.31 2dnrA4 PHE 909 HA 0.08 0.15 0.74 -0.75 4.62 4.83 2dnrA4 PHE 909 HB2 0.09 -0.03 0.11 -0.04 3.15 3.28 2dnrA4 PHE 909 HB3 0.14 -0.03 -0.09 -0.04 3.06 3.03 2dnrA4 PHE 909 HD2 0.15 -0.05 -0.10 -0.04 7.28 7.24 2dnrA4 PHE 909 HE2 0.13 0.04 -0.20 -0.04 7.38 7.30 2dnrA4 PHE 909 HZ 0.12 -0.04 -0.06 -0.04 7.32 7.29 2dnrA4 ASP 910 H 0.09 0.24 0.12 -0.55 8.40 8.30 2dnrA4 ASP 910 HA 0.04 0.16 0.44 -0.75 4.63 4.52 2dnrA4 ASP 910 HB2 0.04 0.17 0.09 -0.04 2.71 2.97 2dnrA4 ASP 910 HB3 0.05 -0.03 0.13 -0.04 2.70 2.81 2dnrA4 ASP 911 H 0.02 0.21 0.16 -0.55 8.40 8.25 2dnrA4 ASP 911 HA 0.05 0.12 0.37 -0.75 4.63 4.42 2dnrA4 ASP 911 HB2 0.01 0.06 0.16 -0.04 2.71 2.90 2dnrA4 ASP 911 HB3 0.02 -0.01 0.08 -0.04 2.70 2.75 2dnrA4 ALA 912 H 0.04 0.06 -0.32 -0.55 8.40 7.63 2dnrA4 ALA 912 HA 0.03 0.10 0.45 -0.75 4.34 4.16 2dnrA4 ALA 912 HB3 0.03 0.03 0.02 -0.04 1.41 1.44 2dnrA4 LEU 913 H 0.08 0.03 -0.17 -0.55 8.37 7.76 2dnrA4 LEU 913 HA 0.09 0.06 0.28 -0.75 4.35 4.02 2dnrA4 LEU 913 HB2 0.20 0.00 0.06 -0.04 1.64 1.86 2dnrA4 LEU 913 HB3 0.26 0.09 -0.04 -0.04 1.64 1.91 2dnrA4 LEU 913 HG 0.05 -0.13 0.06 -0.04 1.64 1.58 2dnrA4 LEU 913 HD13 -0.02 0.02 0.08 -0.04 0.93 0.97 2dnrA4 LEU 913 HD23 0.05 0.03 -0.03 -0.04 0.89 0.89 2dnrA4 ILE 914 H 0.14 0.41 -0.55 -0.55 8.25 7.70 2dnrA4 ILE 914 HA 0.15 0.11 0.46 -0.75 4.18 4.15 2dnrA4 ILE 914 HB 0.13 -0.02 0.07 -0.04 1.89 2.02 2dnrA4 ILE 914 HG12 0.28 -0.00 -0.13 -0.04 1.49 1.59 2dnrA4 ILE 914 HG13 0.25 0.07 -0.26 -0.04 1.21 1.24 2dnrA4 ILE 914 HG23 0.18 -0.02 -0.15 -0.04 0.93 0.90 2dnrA4 ILE 914 HD13 0.16 -0.01 -0.13 -0.04 0.88 0.85 2dnrA4 ASP 915 H 0.07 0.55 0.08 -0.55 8.40 8.55 2dnrA4 ASP 915 HA 0.03 -0.01 0.34 -0.75 4.63 4.24 2dnrA4 ASP 915 HB2 0.03 0.09 0.20 -0.04 2.71 2.99 2dnrA4 ASP 915 HB3 0.02 -0.04 0.17 -0.04 2.70 2.81 2dnrA4 GLU 916 H 0.02 0.53 -0.21 -0.55 8.60 8.39 2dnrA4 GLU 916 HA -0.02 -0.02 0.34 -0.75 4.29 3.82 2dnrA4 GLU 916 HB2 0.01 0.15 0.01 -0.04 2.09 2.22 2dnrA4 GLU 916 HB3 -0.02 -0.05 -0.06 -0.04 1.99 1.83 2dnrA4 GLU 916 HG2 0.01 0.08 0.06 -0.04 2.34 2.45 2dnrA4 GLU 916 HG3 0.01 -0.08 -0.04 -0.04 2.34 2.20 2dnrA4 LEU 917 H -0.05 0.34 -0.36 -0.55 8.37 7.76 2dnrA4 LEU 917 HA -0.40 -0.02 0.35 -0.75 4.35 3.53 2dnrA4 LEU 917 HB2 -0.04 0.19 0.23 -0.04 1.64 1.97 2dnrA4 LEU 917 HB3 -0.60 -0.08 -0.04 -0.04 1.64 0.88 2dnrA4 LEU 917 HG 0.02 0.08 0.11 -0.04 1.64 1.81 2dnrA4 LEU 917 HD13 0.23 -0.04 -0.08 -0.04 0.93 1.00 2dnrA4 LEU 917 HD23 -0.02 -0.03 -0.04 -0.04 0.89 0.76 2dnrA4 LEU 918 H -0.09 0.63 -0.16 -0.55 8.37 8.20 2dnrA4 LEU 918 HA 0.09 -0.03 0.33 -0.75 4.35 3.99 2dnrA4 LEU 918 HB2 -0.01 0.14 0.16 -0.04 1.64 1.89 2dnrA4 LEU 918 HB3 0.02 -0.06 0.02 -0.04 1.64 1.58 2dnrA4 LEU 918 HG 0.03 0.21 -0.15 -0.04 1.64 1.69 2dnrA4 LEU 918 HD13 0.03 -0.02 -0.04 -0.04 0.93 0.85 2dnrA4 LEU 918 HD23 0.10 -0.02 -0.08 -0.04 0.89 0.85 2dnrA4 GLN 919 H -0.07 0.44 -0.15 -0.55 8.47 8.14 2dnrA4 GLN 919 HA -0.01 -0.01 0.41 -0.75 4.36 3.99 2dnrA4 GLN 919 HB2 -0.04 0.18 0.16 -0.04 2.15 2.41 2dnrA4 GLN 919 HB3 -0.02 -0.02 -0.02 -0.04 2.02 1.91 2dnrA4 GLN 919 HG2 -0.01 -0.03 0.04 -0.04 2.40 2.36 2dnrA4 GLN 919 HG3 -0.01 0.02 0.03 -0.04 2.39 2.39 2dnrA4 GLN 919 HE21 -0.01 -0.00 -0.01 -0.04 6.97 6.91 2dnrA4 GLN 919 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.61 2dnrA4 GLN 920 H -0.18 0.44 -0.22 -0.55 8.47 7.97 2dnrA4 GLN 920 HA 0.00 -0.00 0.42 -0.75 4.36 4.02 2dnrA4 GLN 920 HB2 -0.42 0.16 0.20 -0.04 2.15 2.05 2dnrA4 GLN 920 HB3 -0.03 -0.04 0.01 -0.04 2.02 1.92 2dnrA4 GLN 920 HG2 -0.08 0.07 0.01 -0.04 2.40 2.36 2dnrA4 GLN 920 HG3 -0.08 -0.05 -0.07 -0.04 2.39 2.15 2dnrA4 GLN 920 HE21 -0.01 -0.04 -0.04 -0.04 6.97 6.83 2dnrA4 GLN 920 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.62 2dnrA4 PHE 921 H -0.21 0.63 -0.14 -0.55 8.34 8.07 2dnrA4 PHE 921 HA 0.35 0.04 0.53 -0.75 4.62 4.78 2dnrA4 PHE 921 HB2 0.10 0.10 0.14 -0.04 3.15 3.46 2dnrA4 PHE 921 HB3 0.51 -0.08 0.06 -0.04 3.06 3.50 2dnrA4 PHE 921 HD2 0.11 -0.02 -0.14 -0.04 7.28 7.19 2dnrA4 PHE 921 HE2 0.06 -0.00 -0.14 -0.04 7.38 7.26 2dnrA4 PHE 921 HZ 0.08 0.01 -0.12 -0.04 7.32 7.24 2dnrA4 ALA 922 H 0.16 0.50 -0.10 -0.55 8.40 8.42 2dnrA4 ALA 922 HA 0.15 0.05 0.20 -0.75 4.34 4.00 2dnrA4 ALA 922 HB3 0.04 0.01 0.05 -0.04 1.41 1.48 2dnrA4 SER 923 H 0.07 0.33 -0.53 -0.55 8.46 7.79 2dnrA4 SER 923 HA -0.14 -0.01 0.28 -0.75 4.49 3.86 2dnrA4 SER 923 HB2 -0.37 -0.08 0.09 -0.04 3.95 3.55 2dnrA4 SER 923 HB3 -0.11 0.03 0.10 -0.04 3.93 3.90 2dnrA4 PHE 924 H 0.23 0.33 -0.92 -0.55 8.34 7.43 2dnrA4 PHE 924 HA 0.05 0.15 0.89 -0.75 4.62 4.96 2dnrA4 PHE 924 HB2 0.10 0.02 0.09 -0.04 3.15 3.31 2dnrA4 PHE 924 HB3 0.02 -0.12 -0.08 -0.04 3.06 2.84 2dnrA4 PHE 924 HD2 0.08 0.03 -0.06 -0.04 7.28 7.29 2dnrA4 PHE 924 HE2 0.05 0.00 -0.05 -0.04 7.38 7.34 2dnrA4 PHE 924 HZ 0.03 -0.03 -0.09 -0.04 7.32 7.19 2dnrA4 GLY 925 H 0.45 0.69 0.23 -0.55 8.43 9.25 2dnrA4 GLY 925 HA2 0.21 0.13 0.87 -0.51 4.01 4.71 2dnrA4 GLY 925 HA3 0.43 -0.10 0.20 -0.51 4.01 4.03 2dnrA4 GLU 926 H 0.13 0.11 0.10 -0.55 8.60 8.40 2dnrA4 GLU 926 HA 0.04 0.09 0.55 -0.75 4.29 4.22 2dnrA4 GLU 926 HB2 0.04 0.04 0.11 -0.04 2.09 2.24 2dnrA4 GLU 926 HB3 0.04 -0.09 0.22 -0.04 1.99 2.11 2dnrA4 GLU 926 HG2 -0.01 0.04 -0.09 -0.04 2.34 2.23 2dnrA4 GLU 926 HG3 -0.00 0.05 -0.02 -0.04 2.34 2.33 2dnrA4 VAL 927 H -0.13 0.23 0.21 -0.55 8.24 8.00 2dnrA4 VAL 927 HA -0.78 0.04 0.44 -0.75 4.13 3.07 2dnrA4 VAL 927 HB -0.15 -0.03 0.03 -0.04 2.12 1.93 2dnrA4 VAL 927 HG13 -0.29 0.05 -0.06 -0.04 0.97 0.63 2dnrA4 VAL 927 HG23 -0.46 0.02 0.03 -0.04 0.95 0.50 2dnrA4 ILE 928 H -0.25 0.33 0.25 -0.55 8.25 8.04 2dnrA4 ILE 928 HA -0.07 0.22 0.94 -0.75 4.18 4.52 2dnrA4 ILE 928 HB -0.03 -0.00 -0.02 -0.04 1.89 1.79 2dnrA4 ILE 928 HG12 -0.07 -0.03 -0.28 -0.04 1.49 1.07 2dnrA4 ILE 928 HG13 -0.05 0.01 -0.12 -0.04 1.21 1.01 2dnrA4 ILE 928 HG23 -0.03 0.03 -0.12 -0.04 0.93 0.77 2dnrA4 ILE 928 HD13 0.00 0.02 -0.34 -0.04 0.88 0.52 2dnrA4 LEU 929 H -0.11 0.18 0.18 -0.55 8.37 8.06 2dnrA4 LEU 929 HA -0.06 0.21 0.83 -0.75 4.35 4.58 2dnrA4 LEU 929 HB2 -0.03 0.09 -0.08 -0.04 1.64 1.58 2dnrA4 LEU 929 HB3 -0.03 -0.04 -0.02 -0.04 1.64 1.50 2dnrA4 LEU 929 HG -0.05 -0.03 -0.42 -0.04 1.64 1.10 2dnrA4 LEU 929 HD13 -0.03 -0.00 0.02 -0.04 0.93 0.87 2dnrA4 LEU 929 HD23 -0.00 0.00 -0.11 -0.04 0.89 0.74 2dnrA4 ILE 930 H -0.10 0.25 0.14 -0.55 8.25 7.99 2dnrA4 ILE 930 HA -0.16 0.07 0.98 -0.75 4.18 4.32 2dnrA4 ILE 930 HB -0.27 -0.03 0.05 -0.04 1.89 1.60 2dnrA4 ILE 930 HG12 -0.12 0.05 -0.06 -0.04 1.49 1.32 2dnrA4 ILE 930 HG13 -0.12 -0.15 -0.69 -0.04 1.21 0.21 2dnrA4 ILE 930 HG23 -0.53 0.06 -0.09 -0.04 0.93 0.32 2dnrA4 ILE 930 HD13 -0.01 0.00 -0.12 -0.04 0.88 0.71 2dnrA4 ARG 931 H -0.16 0.42 0.06 -0.55 8.46 8.23 2dnrA4 ARG 931 HA -0.25 0.16 0.98 -0.75 4.34 4.48 2dnrA4 ARG 931 HB2 0.00 -0.03 -0.11 -0.04 1.90 1.71 2dnrA4 ARG 931 HB3 -0.00 -0.06 -0.00 -0.04 1.80 1.70 2dnrA4 ARG 931 HG2 -0.19 0.04 -0.15 -0.04 1.67 1.32 2dnrA4 ARG 931 HG3 -0.08 0.03 0.03 -0.04 1.67 1.62 2dnrA4 ARG 931 HD2 0.03 -0.00 -0.08 -0.04 3.22 3.12 2dnrA4 ARG 931 HD3 0.08 -0.03 -0.08 -0.04 3.22 3.15 2dnrA4 PHE 932 H -0.13 0.17 0.14 -0.55 8.34 7.96 2dnrA4 PHE 932 HA -0.11 0.07 0.88 -0.75 4.62 4.70 2dnrA4 PHE 932 HB2 -0.03 -0.04 0.13 -0.04 3.15 3.17 2dnrA4 PHE 932 HB3 0.02 0.13 0.03 -0.04 3.06 3.20 2dnrA4 PHE 932 HD2 -0.06 0.02 0.02 -0.04 7.28 7.21 2dnrA4 PHE 932 HE2 -0.03 -0.00 -0.05 -0.04 7.38 7.25 2dnrA4 PHE 932 HZ 0.00 -0.03 -0.07 -0.04 7.32 7.18 2dnrA4 VAL 933 H -0.09 0.42 0.37 -0.55 8.24 8.39 2dnrA4 VAL 933 HA -0.33 0.09 0.67 -0.75 4.13 3.81 2dnrA4 VAL 933 HB -0.14 -0.13 0.03 -0.04 2.12 1.84 2dnrA4 VAL 933 HG13 -0.28 -0.02 0.06 -0.04 0.97 0.69 2dnrA4 VAL 933 HG23 -1.44 -0.03 -0.22 -0.04 0.95 -0.78 2dnrA4 GLU 934 H -0.11 0.11 0.15 -0.55 8.60 8.20 2dnrA4 GLU 934 HA 0.03 0.07 0.34 -0.75 4.29 3.98 2dnrA4 GLU 934 HB2 0.00 -0.10 0.13 -0.04 2.09 2.08 2dnrA4 GLU 934 HB3 0.02 0.05 0.04 -0.04 1.99 2.06 2dnrA4 GLU 934 HG2 -0.05 -0.04 0.14 -0.04 2.34 2.35 2dnrA4 GLU 934 HG3 -0.01 0.02 0.06 -0.04 2.34 2.37 2dnrA4 ASP 935 H 0.03 -0.19 -0.23 -0.55 8.40 7.46 2dnrA4 ASP 935 HA 0.06 0.25 0.91 -0.75 4.63 5.09 2dnrA4 ASP 935 HB2 0.01 0.04 0.08 -0.04 2.71 2.79 2dnrA4 ASP 935 HB3 0.02 -0.05 -0.09 -0.04 2.70 2.55 2dnrA4 LYS 936 H 0.07 -0.28 -0.04 -0.55 8.42 7.62 2dnrA4 LYS 936 HA 0.25 0.27 0.82 -0.75 4.32 4.90 2dnrA4 LYS 936 HB2 0.19 -0.04 0.04 -0.04 1.87 2.01 2dnrA4 LYS 936 HB3 0.24 -0.06 -0.03 -0.04 1.79 1.90 2dnrA4 LYS 936 HG2 0.36 -0.08 0.02 -0.04 1.46 1.72 2dnrA4 LYS 936 HG3 0.23 0.11 -0.03 -0.04 1.46 1.72 2dnrA4 LYS 936 HD2 0.38 -0.03 -0.05 -0.04 1.69 1.95 2dnrA4 LYS 936 HD3 0.20 0.03 -0.09 -0.04 1.68 1.78 2dnrA4 LYS 936 HE2 0.12 0.03 -0.06 -0.04 2.99 3.04 2dnrA4 LYS 936 HE3 0.14 0.04 -0.07 -0.04 2.99 3.05 2dnrA4 MET 937 H 0.25 0.40 0.29 -0.55 8.47 8.87 2dnrA4 MET 937 HA -0.02 -0.07 1.11 -0.75 4.52 4.79 2dnrA4 MET 937 HB2 -0.61 0.01 -0.04 -0.04 2.15 1.47 2dnrA4 MET 937 HB3 -0.40 0.22 0.19 -0.04 2.03 2.00 2dnrA4 MET 937 HG2 -0.23 -0.02 -0.30 -0.04 2.63 2.04 2dnrA4 MET 937 HG3 -0.30 0.01 -0.08 -0.04 2.56 2.15 2dnrA4 MET 937 HE3 0.01 -0.01 -0.14 -0.04 2.10 1.93 2dnrA4 TRP 938 H -0.02 0.49 0.38 -0.55 7.97 8.28 2dnrA4 TRP 938 HA -0.08 0.32 1.00 -0.75 4.62 5.10 2dnrA4 TRP 938 HB2 -0.09 0.01 0.11 -0.04 3.23 3.22 2dnrA4 TRP 938 HB3 -0.07 -0.02 0.03 -0.04 3.23 3.12 2dnrA4 TRP 938 HD1 -0.02 -0.08 -0.49 -0.04 7.22 6.59 2dnrA4 TRP 938 HE1 0.01 -0.02 -0.10 -0.04 10.20 10.06 2dnrA4 TRP 938 HE3 -0.03 -0.00 -0.09 -0.04 7.59 7.43 2dnrA4 TRP 938 HZ2 0.01 -0.00 -0.05 -0.04 7.44 7.36 2dnrA4 TRP 938 HZ3 -0.01 0.01 -0.06 -0.04 7.13 7.03 2dnrA4 TRP 938 HH2 0.00 0.01 -0.04 -0.04 7.19 7.12 2dnrA4 VAL 939 H 0.05 0.61 0.40 -0.55 8.24 8.76 2dnrA4 VAL 939 HA -0.06 0.06 1.05 -0.75 4.13 4.43 2dnrA4 VAL 939 HB -0.02 -0.04 0.02 -0.04 2.12 2.05 2dnrA4 VAL 939 HG13 -0.24 0.03 -0.05 -0.04 0.97 0.67 2dnrA4 VAL 939 HG23 -0.12 0.03 -0.29 -0.04 0.95 0.53 2dnrA4 THR 940 H -0.08 0.68 0.46 -0.55 8.28 8.79 2dnrA4 THR 940 HA 0.12 0.39 1.15 -0.75 4.39 5.30 2dnrA4 THR 940 HB -0.03 -0.03 0.15 -0.04 4.32 4.37 2dnrA4 THR 940 HG23 0.02 0.00 -0.08 -0.04 1.22 1.12 2dnrA4 PHE 941 H 0.21 0.46 0.26 -0.55 8.34 8.72 2dnrA4 PHE 941 HA -0.02 0.07 0.88 -0.75 4.62 4.80 2dnrA4 PHE 941 HB2 -0.05 0.07 0.00 -0.04 3.15 3.14 2dnrA4 PHE 941 HB3 -0.02 -0.10 -0.09 -0.04 3.06 2.81 2dnrA4 PHE 941 HD2 -0.05 -0.11 -0.49 -0.04 7.28 6.58 2dnrA4 PHE 941 HE2 -0.14 0.09 -0.14 -0.04 7.38 7.16 2dnrA4 PHE 941 HZ -0.57 0.02 -0.09 -0.04 7.32 6.65 2dnrA4 LEU 942 H 0.07 0.30 0.07 -0.55 8.37 8.26 2dnrA4 LEU 942 HA 0.03 0.04 0.36 -0.75 4.35 4.02 2dnrA4 LEU 942 HB2 0.03 0.12 0.16 -0.04 1.64 1.90 2dnrA4 LEU 942 HB3 0.07 -0.13 0.18 -0.04 1.64 1.72 2dnrA4 LEU 942 HG 0.03 -0.00 -0.26 -0.04 1.64 1.36 2dnrA4 LEU 942 HD13 0.01 0.01 0.02 -0.04 0.93 0.94 2dnrA4 LEU 942 HD23 0.03 -0.00 0.02 -0.04 0.89 0.89 2dnrA4 GLU 943 H 0.09 0.01 -0.08 -0.55 8.60 8.08 2dnrA4 GLU 943 HA 0.03 0.28 0.89 -0.75 4.29 4.73 2dnrA4 GLU 943 HB2 0.04 -0.03 0.03 -0.04 2.09 2.09 2dnrA4 GLU 943 HB3 0.01 -0.11 0.13 -0.04 1.99 1.98 2dnrA4 GLU 943 HG2 0.02 0.12 -0.08 -0.04 2.34 2.35 2dnrA4 GLU 943 HG3 0.03 0.00 -0.05 -0.04 2.34 2.28 2dnrA4 GLY 944 H -0.00 0.16 0.17 -0.55 8.43 8.21 2dnrA4 GLY 944 HA2 -0.04 0.16 0.60 -0.51 4.01 4.23 2dnrA4 GLY 944 HA3 -0.03 0.23 0.37 -0.51 4.01 4.06 2dnrA4 SER 945 H -0.02 0.11 0.06 -0.55 8.46 8.07 2dnrA4 SER 945 HA -0.05 0.12 0.31 -0.75 4.49 4.12 2dnrA4 SER 945 HB2 -0.01 0.08 -0.00 -0.04 3.95 3.97 2dnrA4 SER 945 HB3 -0.02 0.06 0.10 -0.04 3.93 4.04 2dnrA4 SER 946 H -0.02 0.01 -0.92 -0.55 8.46 6.98 2dnrA4 SER 946 HA -0.01 0.14 0.31 -0.75 4.49 4.18 2dnrA4 SER 946 HB2 0.06 0.23 -0.05 -0.04 3.95 4.15 2dnrA4 SER 946 HB3 0.14 -0.01 -0.09 -0.04 3.93 3.93 2dnrA4 ALA 947 H -0.21 0.39 -0.12 -0.55 8.40 7.91 2dnrA4 ALA 947 HA -0.87 0.03 0.29 -0.75 4.34 3.03 2dnrA4 ALA 947 HB3 -0.30 0.05 -0.05 -0.04 1.41 1.07 2dnrA4 LEU 948 H -0.17 0.27 -0.60 -0.55 8.37 7.32 2dnrA4 LEU 948 HA -0.16 0.05 0.40 -0.75 4.35 3.88 2dnrA4 LEU 948 HB2 -0.08 0.16 0.02 -0.04 1.64 1.70 2dnrA4 LEU 948 HB3 -0.09 -0.01 0.04 -0.04 1.64 1.54 2dnrA4 LEU 948 HG -0.10 0.10 -0.09 -0.04 1.64 1.50 2dnrA4 LEU 948 HD13 -0.06 -0.02 -0.06 -0.04 0.93 0.75 2dnrA4 LEU 948 HD23 -0.10 -0.01 -0.14 -0.04 0.89 0.59 2dnrA4 ASN 949 H -0.16 0.35 -0.34 -0.55 8.53 7.82 2dnrA4 ASN 949 HA -0.12 0.10 0.60 -0.75 4.76 4.59 2dnrA4 ASN 949 HB2 0.04 0.07 0.12 -0.04 2.88 3.07 2dnrA4 ASN 949 HB3 0.20 -0.01 0.05 -0.04 2.79 2.99 2dnrA4 ASN 949 HD21 0.02 -0.11 -0.14 -0.04 7.03 6.76 2dnrA4 ASN 949 HD22 0.07 0.00 -0.03 -0.04 7.74 7.74 2dnrA4 VAL 950 H -0.34 0.47 -0.02 -0.55 8.24 7.81 2dnrA4 VAL 950 HA -1.04 0.09 0.32 -0.75 4.13 2.75 2dnrA4 VAL 950 HB -0.36 0.02 0.08 -0.04 2.12 1.81 2dnrA4 VAL 950 HG13 -0.51 0.03 -0.16 -0.04 0.97 0.28 2dnrA4 VAL 950 HG23 0.17 -0.00 0.03 -0.04 0.95 1.10 2dnrA4 LEU 951 H -0.32 0.18 -0.99 -0.55 8.37 6.69 2dnrA4 LEU 951 HA -0.17 -0.01 0.23 -0.75 4.35 3.65 2dnrA4 LEU 951 HB2 -0.17 0.29 -0.02 -0.04 1.64 1.70 2dnrA4 LEU 951 HB3 -0.12 -0.05 -0.04 -0.04 1.64 1.39 2dnrA4 LEU 951 HG -0.20 0.23 0.05 -0.04 1.64 1.69 2dnrA4 LEU 951 HD13 -0.11 -0.02 0.02 -0.04 0.93 0.77 2dnrA4 LEU 951 HD23 -0.13 -0.04 -0.09 -0.04 0.89 0.59 2dnrA4 SER 952 H -0.38 0.53 -0.42 -0.55 8.46 7.65 2dnrA4 SER 952 HA -0.09 0.01 0.35 -0.75 4.49 4.00 2dnrA4 SER 952 HB2 -0.18 0.09 0.14 -0.04 3.95 3.95 2dnrA4 SER 952 HB3 -0.26 0.02 -0.03 -0.04 3.93 3.62 2dnrA4 LEU 953 H -0.19 0.56 -0.79 -0.55 8.37 7.41 2dnrA4 LEU 953 HA 0.05 0.07 0.58 -0.75 4.35 4.29 2dnrA4 LEU 953 HB2 0.07 0.23 0.05 -0.04 1.64 1.95 2dnrA4 LEU 953 HB3 0.14 -0.09 0.11 -0.04 1.64 1.76 2dnrA4 LEU 953 HG 0.15 -0.00 -0.08 -0.04 1.64 1.66 2dnrA4 LEU 953 HD13 0.37 0.04 -0.14 -0.04 0.93 1.16 2dnrA4 LEU 953 HD23 0.16 -0.03 -0.03 -0.04 0.89 0.95 2dnrA4 ASN 954 H -0.04 0.51 -0.39 -0.55 8.53 8.06 2dnrA4 ASN 954 HA 0.01 -0.19 0.59 -0.75 4.76 4.42 2dnrA4 ASN 954 HB2 -0.01 -0.03 0.14 -0.04 2.88 2.93 2dnrA4 ASN 954 HB3 -0.04 0.14 0.22 -0.04 2.79 3.06 2dnrA4 ASN 954 HD21 -0.02 -0.02 0.01 -0.04 7.03 6.96 2dnrA4 ASN 954 HD22 -0.01 -0.04 0.02 -0.04 7.74 7.66 2dnrA4 GLY 955 H 0.04 0.09 0.40 -0.55 8.43 8.42 2dnrA4 GLY 955 HA2 0.03 0.00 0.46 -0.51 4.01 3.99 2dnrA4 GLY 955 HA3 0.02 0.06 0.67 -0.51 4.01 4.25 2dnrA4 LYS 956 H 0.04 0.19 -0.91 -0.55 8.42 7.18 2dnrA4 LYS 956 HA 0.04 -0.08 0.33 -0.75 4.32 3.86 2dnrA4 LYS 956 HB2 0.06 0.04 0.03 -0.04 1.87 1.96 2dnrA4 LYS 956 HB3 0.07 -0.02 0.02 -0.04 1.79 1.83 2dnrA4 LYS 956 HG2 0.05 -0.05 0.05 -0.04 1.46 1.47 2dnrA4 LYS 956 HG3 0.07 0.01 -0.01 -0.04 1.46 1.49 2dnrA4 LYS 956 HD2 0.05 -0.04 -0.22 -0.04 1.69 1.43 2dnrA4 LYS 956 HD3 0.04 0.13 -0.28 -0.04 1.68 1.53 2dnrA4 LYS 956 HE2 0.03 -0.03 -0.05 -0.04 2.99 2.90 2dnrA4 LYS 956 HE3 0.04 -0.02 -0.01 -0.04 2.99 2.96 2dnrA4 GLU 957 H 0.03 0.08 0.22 -0.55 8.60 8.39 2dnrA4 GLU 957 HA 0.04 0.11 0.89 -0.75 4.29 4.58 2dnrA4 GLU 957 HB2 0.02 0.06 0.06 -0.04 2.09 2.20 2dnrA4 GLU 957 HB3 0.02 -0.01 0.15 -0.04 1.99 2.11 2dnrA4 GLU 957 HG2 0.02 -0.06 -0.27 -0.04 2.34 1.99 2dnrA4 GLU 957 HG3 0.02 -0.05 -0.32 -0.04 2.34 1.94 2dnrA4 LEU 958 H 0.04 0.58 0.19 -0.55 8.37 8.64 2dnrA4 LEU 958 HA 0.02 0.14 0.84 -0.75 4.35 4.60 2dnrA4 LEU 958 HB2 0.03 0.08 -0.23 -0.04 1.64 1.48 2dnrA4 LEU 958 HB3 0.04 0.07 -0.05 -0.04 1.64 1.67 2dnrA4 LEU 958 HG 0.01 -0.12 0.01 -0.04 1.64 1.50 2dnrA4 LEU 958 HD13 0.01 0.04 0.03 -0.04 0.93 0.97 2dnrA4 LEU 958 HD23 -0.01 0.02 -0.15 -0.04 0.89 0.71 2dnrA4 LEU 959 H 0.02 0.18 0.10 -0.55 8.37 8.12 2dnrA4 LEU 959 HA 0.01 0.02 0.30 -0.75 4.35 3.93 2dnrA4 LEU 959 HB2 0.03 0.11 -0.27 -0.04 1.64 1.47 2dnrA4 LEU 959 HB3 0.02 0.01 0.14 -0.04 1.64 1.77 2dnrA4 LEU 959 HG 0.02 -0.01 -0.03 -0.04 1.64 1.58 2dnrA4 LEU 959 HD13 0.03 -0.01 -0.26 -0.04 0.93 0.66 2dnrA4 LEU 959 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.85 2dnrA4 ASN 960 H 0.01 0.01 -0.43 -0.55 8.53 7.58 2dnrA4 ASN 960 HA 0.01 -0.03 0.19 -0.75 4.76 4.18 2dnrA4 ASN 960 HB2 0.00 0.17 0.06 -0.04 2.88 3.07 2dnrA4 ASN 960 HB3 0.00 -0.02 0.15 -0.04 2.79 2.89 2dnrA4 ASN 960 HD21 0.01 0.11 -0.44 -0.04 7.03 6.66 2dnrA4 ASN 960 HD22 0.01 0.00 -0.12 -0.04 7.74 7.59 2dnrA4 ARG 961 H 0.02 0.20 -0.31 -0.55 8.46 7.81 2dnrA4 ARG 961 HA 0.00 0.10 0.73 -0.75 4.34 4.42 2dnrA4 ARG 961 HB2 0.02 0.12 -0.06 -0.04 1.90 1.94 2dnrA4 ARG 961 HB3 0.01 -0.09 -0.03 -0.04 1.80 1.65 2dnrA4 ARG 961 HG2 -0.03 0.05 0.07 -0.04 1.67 1.72 2dnrA4 ARG 961 HG3 -0.01 0.24 -0.14 -0.04 1.67 1.72 2dnrA4 ARG 961 HD2 -0.01 -0.03 -0.04 -0.04 3.22 3.11 2dnrA4 ARG 961 HD3 -0.05 -0.04 -0.07 -0.04 3.22 3.01 2dnrA4 THR 962 H 0.01 0.16 0.13 -0.55 8.28 8.03 2dnrA4 THR 962 HA 0.03 0.03 0.48 -0.75 4.39 4.18 2dnrA4 THR 962 HB 0.02 -0.07 0.15 -0.04 4.32 4.38 2dnrA4 THR 962 HG23 0.03 0.05 -0.09 -0.04 1.22 1.16 2dnrA4 ILE 963 H 0.06 0.40 0.29 -0.55 8.25 8.45 2dnrA4 ILE 963 HA 0.11 0.33 1.06 -0.75 4.18 4.93 2dnrA4 ILE 963 HB 0.11 0.26 0.18 -0.04 1.89 2.39 2dnrA4 ILE 963 HG12 0.19 -0.04 -0.08 -0.04 1.49 1.53 2dnrA4 ILE 963 HG13 0.10 0.18 0.08 -0.04 1.21 1.52 2dnrA4 ILE 963 HG23 0.19 -0.03 -0.10 -0.04 0.93 0.95 2dnrA4 ILE 963 HD13 0.13 -0.04 -0.03 -0.04 0.88 0.89 2dnrA4 THR 964 H 0.12 0.65 0.33 -0.55 8.28 8.83 2dnrA4 THR 964 HA 0.05 0.00 1.07 -0.75 4.39 4.76 2dnrA4 THR 964 HB 0.06 -0.06 0.09 -0.04 4.32 4.37 2dnrA4 THR 964 HG23 0.03 -0.00 -0.06 -0.04 1.22 1.14 2dnrA4 ILE 965 H 0.03 0.04 0.22 -0.55 8.25 8.00 2dnrA4 ILE 965 HA 0.02 0.42 1.05 -0.75 4.18 4.92 2dnrA4 ILE 965 HB -0.02 -0.01 0.01 -0.04 1.89 1.82 2dnrA4 ILE 965 HG12 0.09 0.02 -0.14 -0.04 1.49 1.41 2dnrA4 ILE 965 HG13 0.08 -0.04 -0.21 -0.04 1.21 1.00 2dnrA4 ILE 965 HG23 -0.10 -0.01 -0.16 -0.04 0.93 0.62 2dnrA4 ILE 965 HD13 0.10 0.03 -0.24 -0.04 0.88 0.72 2dnrA4 ALA 966 H -0.04 0.66 0.29 -0.55 8.40 8.76 2dnrA4 ALA 966 HA -0.06 0.07 0.71 -0.75 4.34 4.31 2dnrA4 ALA 966 HB3 -0.03 0.02 -0.08 -0.04 1.41 1.28 2dnrA4 LEU 967 H -0.10 0.14 0.11 -0.55 8.37 7.97 2dnrA4 LEU 967 HA -0.17 0.03 0.49 -0.75 4.35 3.94 2dnrA4 LEU 967 HB2 -0.10 0.03 0.02 -0.04 1.64 1.55 2dnrA4 LEU 967 HB3 -0.12 -0.04 -0.10 -0.04 1.64 1.34 2dnrA4 LEU 967 HG -0.13 0.01 -0.03 -0.04 1.64 1.44 2dnrA4 LEU 967 HD13 -0.10 0.01 -0.09 -0.04 0.93 0.71 2dnrA4 LEU 967 HD23 -0.16 0.02 -0.14 -0.04 0.89 0.56 2dnrA4 LYS 968 H -0.20 0.20 0.22 -0.55 8.42 8.08 2dnrA4 LYS 968 HA -0.25 0.14 0.64 -0.75 4.32 4.09 2dnrA4 LYS 968 HB2 -0.46 0.06 0.10 -0.04 1.87 1.52 2dnrA4 LYS 968 HB3 -0.25 -0.11 0.26 -0.04 1.79 1.65 2dnrA4 LYS 968 HG2 -0.37 -0.03 -0.00 -0.04 1.46 1.01 2dnrA4 LYS 968 HG3 -0.22 0.03 -0.19 -0.04 1.46 1.04 2dnrA4 LYS 968 HD2 -0.35 0.05 0.04 -0.04 1.69 1.38 2dnrA4 LYS 968 HD3 -0.98 -0.03 -0.04 -0.04 1.68 0.58 2dnrA4 LYS 968 HE2 -0.14 0.01 -0.04 -0.04 2.99 2.78 2dnrA4 LYS 968 HE3 -0.14 -0.02 -0.02 -0.04 2.99 2.76 2dnrA4 SER 969 H -0.14 0.15 0.15 -0.55 8.46 8.07 2dnrA4 SER 969 HA -0.08 0.20 0.55 -0.75 4.49 4.41 2dnrA4 SER 969 HB2 -0.06 0.02 0.12 -0.04 3.95 3.99 2dnrA4 SER 969 HB3 -0.08 0.12 -0.17 -0.04 3.93 3.75 2dnrA4 PRO 970 HA -0.06 0.07 0.44 -0.51 4.44 4.39 2dnrA4 PRO 970 HB2 -0.04 0.09 0.14 -0.04 2.28 2.43 2dnrA4 PRO 970 HB3 -0.05 0.04 0.09 -0.04 2.02 2.06 2dnrA4 PRO 970 HG2 -0.04 0.04 -0.01 -0.04 2.03 1.97 2dnrA4 PRO 970 HG3 -0.04 0.06 0.05 -0.04 2.03 2.06 2dnrA4 PRO 970 HD2 -0.05 0.12 0.18 -0.04 3.68 3.90 2dnrA4 PRO 970 HD3 -0.06 0.16 0.12 -0.04 3.65 3.83 2dnrA4 SER 971 H -0.05 0.09 -0.85 -0.55 8.46 7.10 2dnrA4 SER 971 HA -0.03 0.15 0.68 -0.75 4.49 4.54 2dnrA4 SER 971 HB2 -0.03 -0.03 -0.04 -0.04 3.95 3.81 2dnrA4 SER 971 HB3 -0.02 -0.03 -0.04 -0.04 3.93 3.80 2dnrA4 GLY 972 H -0.03 0.17 -0.02 -0.55 8.43 8.01 2dnrA4 GLY 972 HA2 -0.02 0.03 0.31 -0.51 4.01 3.82 2dnrA4 GLY 972 HA3 -0.03 0.18 0.74 -0.51 4.01 4.39 2dnrA4 PRO 973 HA -0.01 0.10 0.25 -0.51 4.44 4.27 2dnrA4 PRO 973 HB2 -0.01 -0.08 0.05 -0.04 2.28 2.20 2dnrA4 PRO 973 HB3 -0.01 0.07 0.06 -0.04 2.02 2.10 2dnrA4 PRO 973 HG2 -0.01 0.08 0.07 -0.04 2.03 2.13 2dnrA4 PRO 973 HG3 -0.01 0.08 0.06 -0.04 2.03 2.11 2dnrA4 PRO 973 HD2 -0.01 0.15 0.17 -0.04 3.68 3.95 2dnrA4 PRO 973 HD3 -0.02 0.02 0.18 -0.04 3.65 3.79 2dnrA4 SER 974 H -0.01 0.06 -0.30 -0.55 8.46 7.67 2dnrA4 SER 974 HA 0.01 0.02 0.24 -0.75 4.49 4.01 2dnrA4 SER 974 HB2 -0.00 0.16 -0.36 -0.04 3.95 3.70 2dnrA4 SER 974 HB3 0.01 -0.02 0.21 -0.04 3.93 4.09 2dnrA4 SER 975 H 0.00 -0.09 -0.40 -0.55 8.46 7.43 2dnrA4 SER 975 HA 0.00 0.19 0.52 -0.75 4.49 4.45 2dnrA4 SER 975 HB2 0.00 -0.02 0.07 -0.04 3.95 3.96 2dnrA4 SER 975 HB3 -0.00 0.01 -0.05 -0.04 3.93 3.86 2dnrA4 GLY 976 H 0.00 0.15 0.04 -0.55 8.43 8.08 2dnrA4 GLY 976 HA2 0.00 0.03 0.17 -0.51 4.01 3.71 2dnrA4 GLY 976 HA3 0.00 0.19 0.48 -0.51 4.01 4.17