============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. HIS 5 0.900 34.715 -2.757 -5.081 -99.200 -91.000 HIS 11 0.900 16.783 0.165 -10.734 -99.200 -91.000 PHE 12 1.000 15.230 -1.425 -2.320 -99.200 -91.000 PHE 14 1.000 8.860 -2.292 -0.907 -99.200 -91.000 PHE 26 1.000 26.196 2.188 -4.932 -99.200 -91.000 TYR 34 0.840 17.378 2.292 -1.181 -99.200 -91.000 TYR 40 0.840 3.952 1.281 -1.868 -99.200 -91.000 TYR 41 0.840 1.209 -1.356 5.885 -99.200 -91.000 PHE 45 1.000 14.127 0.069 2.497 -99.200 -91.000 TRP 55 1.040 22.890 -4.300 -2.477 -99.200 -91.000 TRP6 55 1.020 23.943 -2.399 -1.568 -99.200 -91.000 HIS 79 0.900 -19.166 -8.704 -4.007 -99.200 -91.000 TYR 92 0.840 -19.038 -0.723 -0.342 -99.200 -91.000 HIS 98 0.900 -32.026 -3.029 4.121 -99.200 -91.000 HIS 103 0.900 -19.316 7.938 -5.886 -99.200 -91.000 HIS 116 0.900 -7.070 9.713 0.593 -99.200 -91.000 TRP 117 1.040 -11.126 2.205 1.261 -99.200 -91.000 TRP6 117 1.020 -10.738 0.263 -0.019 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gknA12 GLU 897 HA 0.01 -0.10 0.24 -0.75 4.29 3.69 1gknA12 GLU 897 HB2 0.01 -0.02 0.05 -0.04 2.09 2.10 1gknA12 GLU 897 HB3 0.01 -0.02 0.02 -0.04 1.99 1.96 1gknA12 GLU 897 HG2 0.02 -0.02 0.03 -0.04 2.34 2.33 1gknA12 GLU 897 HG3 0.01 -0.01 -0.02 -0.04 2.34 2.28 1gknA12 ALA 898 H 0.04 0.02 0.10 -0.55 8.40 8.01 1gknA12 ALA 898 HA 0.17 -0.01 0.31 -0.75 4.34 4.06 1gknA12 ALA 898 HB3 0.09 -0.04 0.00 -0.04 1.41 1.42 1gknA12 GLU 899 H 0.23 -0.03 0.10 -0.55 8.60 8.36 1gknA12 GLU 899 HA 0.12 -0.13 0.41 -0.75 4.29 3.93 1gknA12 GLU 899 HB2 0.01 0.33 0.03 -0.04 2.09 2.42 1gknA12 GLU 899 HB3 0.02 -0.08 0.04 -0.04 1.99 1.93 1gknA12 GLU 899 HG2 0.04 -0.10 0.04 -0.04 2.34 2.28 1gknA12 GLU 899 HG3 0.04 0.11 -0.16 -0.04 2.34 2.29 1gknA12 ALA 900 H 0.11 0.02 0.09 -0.55 8.40 8.06 1gknA12 ALA 900 HA 0.03 -0.06 0.42 -0.75 4.34 3.99 1gknA12 ALA 900 HB3 -0.08 0.02 -0.06 -0.04 1.41 1.24 1gknA12 HIS 901 H 0.09 0.20 0.14 -0.55 8.41 8.29 1gknA12 HIS 901 HA -0.00 0.13 0.66 -0.75 4.63 4.66 1gknA12 HIS 901 HB2 0.04 -0.10 -0.12 -0.04 3.26 3.04 1gknA12 HIS 901 HB3 0.07 0.07 -0.13 -0.04 3.20 3.17 1gknA12 HIS 901 HD2 0.03 -0.05 -0.31 -0.04 6.97 6.59 1gknA12 HIS 901 HE1 0.00 -0.28 -0.23 -0.04 7.75 7.20 1gknA12 CYS 902 H 0.05 0.44 0.17 -0.55 8.50 8.62 1gknA12 CYS 902 HA -0.00 0.04 0.61 -0.75 4.58 4.47 1gknA12 CYS 902 HB2 -0.27 0.03 0.06 -0.04 2.97 2.76 1gknA12 CYS 902 HB3 -0.42 0.13 -0.11 -0.04 2.97 2.52 1gknA12 GLN 903 H 0.18 0.09 0.16 -0.55 8.47 8.37 1gknA12 GLN 903 HA 0.27 0.05 0.40 -0.75 4.36 4.33 1gknA12 GLN 903 HB2 0.19 0.02 0.06 -0.04 2.15 2.38 1gknA12 GLN 903 HB3 0.16 -0.06 0.14 -0.04 2.02 2.22 1gknA12 GLN 903 HG2 0.12 0.03 0.12 -0.04 2.40 2.63 1gknA12 GLN 903 HG3 0.10 -0.01 0.06 -0.04 2.39 2.50 1gknA12 GLN 903 HE21 0.07 -0.05 -0.03 -0.04 6.97 6.91 1gknA12 GLN 903 HE22 0.07 0.02 0.01 -0.04 7.69 7.75 1gknA12 ALA 904 H 0.23 -0.04 0.18 -0.55 8.40 8.22 1gknA12 ALA 904 HA 0.12 0.16 0.35 -0.75 4.34 4.22 1gknA12 ALA 904 HB3 0.09 -0.01 0.10 -0.04 1.41 1.55 1gknA12 PRO 905 HA -0.74 0.04 0.32 -0.51 4.44 3.56 1gknA12 PRO 905 HB2 -0.35 -0.03 0.14 -0.04 2.28 2.01 1gknA12 PRO 905 HB3 -1.47 -0.03 0.05 -0.04 2.02 0.54 1gknA12 PRO 905 HG2 -0.76 -0.01 0.02 -0.04 2.03 1.23 1gknA12 PRO 905 HG3 -1.70 0.07 -0.01 -0.04 2.03 0.35 1gknA12 PRO 905 HD2 -0.36 0.11 0.06 -0.04 3.68 3.45 1gknA12 PRO 905 HD3 -0.70 0.18 0.09 -0.04 3.65 3.18 1gknA12 ASP 906 H -0.08 0.68 0.11 -0.55 8.40 8.56 1gknA12 ASP 906 HA 0.05 0.01 0.23 -0.75 4.63 4.17 1gknA12 ASP 906 HB2 -0.09 0.02 0.00 -0.04 2.71 2.60 1gknA12 ASP 906 HB3 -0.27 0.06 -0.14 -0.04 2.70 2.31 1gknA12 HIS 907 H -0.08 0.11 0.09 -0.55 8.41 7.99 1gknA12 HIS 907 HA 0.09 0.14 0.69 -0.75 4.63 4.79 1gknA12 HIS 907 HB2 -0.07 -0.08 0.03 -0.04 3.26 3.11 1gknA12 HIS 907 HB3 -0.01 0.06 -0.01 -0.04 3.20 3.20 1gknA12 HIS 907 HD2 0.01 -0.01 -0.01 -0.04 6.97 6.92 1gknA12 HIS 907 HE1 0.01 -0.06 -0.11 -0.04 7.75 7.54 1gknA12 PHE 908 H 0.42 0.18 0.09 -0.55 8.34 8.48 1gknA12 PHE 908 HA -0.26 0.03 0.67 -0.75 4.62 4.31 1gknA12 PHE 908 HB2 0.06 0.15 -0.08 -0.04 3.15 3.23 1gknA12 PHE 908 HB3 -0.09 -0.14 -0.09 -0.04 3.06 2.71 1gknA12 PHE 908 HD2 -0.03 -0.02 -0.10 -0.04 7.28 7.10 1gknA12 PHE 908 HE2 -0.46 0.08 -0.10 -0.04 7.38 6.85 1gknA12 PHE 908 HZ -0.37 0.01 -0.08 -0.04 7.32 6.83 1gknA12 LEU 909 H -0.49 0.08 0.20 -0.55 8.37 7.60 1gknA12 LEU 909 HA -0.10 0.21 0.65 -0.75 4.35 4.36 1gknA12 LEU 909 HB2 -0.43 -0.09 0.17 -0.04 1.64 1.24 1gknA12 LEU 909 HB3 -0.14 0.06 0.04 -0.04 1.64 1.55 1gknA12 LEU 909 HG -0.15 0.00 0.04 -0.04 1.64 1.49 1gknA12 LEU 909 HD13 -0.08 0.03 -0.05 -0.04 0.93 0.79 1gknA12 LEU 909 HD23 -0.30 -0.02 0.10 -0.04 0.89 0.63 1gknA12 PHE 910 H -0.99 0.02 0.08 -0.55 8.34 6.90 1gknA12 PHE 910 HA -0.92 0.23 0.58 -0.75 4.62 3.75 1gknA12 PHE 910 HB2 -0.69 0.10 0.22 -0.04 3.15 2.74 1gknA12 PHE 910 HB3 -1.23 0.01 0.08 -0.04 3.06 1.88 1gknA12 PHE 910 HD2 -0.02 0.05 -0.31 -0.04 7.28 6.95 1gknA12 PHE 910 HE2 0.04 0.00 -0.10 -0.04 7.38 7.27 1gknA12 PHE 910 HZ -0.10 0.03 -0.12 -0.04 7.32 7.09 1gknA12 ALA 911 H 0.05 0.16 -1.05 -0.55 8.40 7.02 1gknA12 ALA 911 HA 0.13 0.27 0.51 -0.75 4.34 4.50 1gknA12 ALA 911 HB3 0.36 -0.04 -0.34 -0.04 1.41 1.35 1gknA12 LYS 912 H 0.02 0.38 0.09 -0.55 8.42 8.36 1gknA12 LYS 912 HA 0.08 0.14 0.90 -0.75 4.32 4.68 1gknA12 LYS 912 HB2 -0.02 -0.00 0.06 -0.04 1.87 1.86 1gknA12 LYS 912 HB3 -0.03 0.07 0.03 -0.04 1.79 1.82 1gknA12 LYS 912 HG2 0.04 0.08 -0.01 -0.04 1.46 1.53 1gknA12 LYS 912 HG3 0.04 -0.05 -0.45 -0.04 1.46 0.97 1gknA12 LYS 912 HD2 0.01 -0.02 -0.05 -0.04 1.69 1.59 1gknA12 LYS 912 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 1gknA12 LYS 912 HE2 0.04 0.02 -0.05 -0.04 2.99 2.96 1gknA12 LYS 912 HE3 0.03 -0.05 -0.01 -0.04 2.99 2.92 1gknA12 LEU 913 H -0.12 0.12 0.14 -0.55 8.37 7.97 1gknA12 LEU 913 HA -1.33 0.04 0.37 -0.75 4.35 2.68 1gknA12 LEU 913 HB2 -0.32 0.00 0.13 -0.04 1.64 1.41 1gknA12 LEU 913 HB3 -0.21 0.01 0.05 -0.04 1.64 1.45 1gknA12 LEU 913 HG -0.21 0.09 0.00 -0.04 1.64 1.47 1gknA12 LEU 913 HD13 -0.18 0.09 -0.30 -0.04 0.93 0.50 1gknA12 LEU 913 HD23 -0.81 -0.06 0.03 -0.04 0.89 0.01 1gknA12 LYS 914 H -0.49 0.10 0.34 -0.55 8.42 7.81 1gknA12 LYS 914 HA -0.16 0.16 0.83 -0.75 4.32 4.40 1gknA12 LYS 914 HB2 -0.21 0.04 -0.01 -0.04 1.87 1.64 1gknA12 LYS 914 HB3 -0.13 -0.07 0.03 -0.04 1.79 1.58 1gknA12 LYS 914 HG2 -0.22 0.28 -0.42 -0.04 1.46 1.07 1gknA12 LYS 914 HG3 -0.14 -0.12 -0.08 -0.04 1.46 1.08 1gknA12 LYS 914 HD2 -0.11 0.14 0.20 -0.04 1.69 1.88 1gknA12 LYS 914 HD3 -0.09 -0.03 0.01 -0.04 1.68 1.53 1gknA12 LYS 914 HE2 -0.07 -0.04 0.00 -0.04 2.99 2.85 1gknA12 LYS 914 HE3 -0.08 -0.04 0.07 -0.04 2.99 2.89 1gknA12 THR 915 H -0.25 0.10 0.29 -0.55 8.28 7.87 1gknA12 THR 915 HA -0.07 0.07 0.53 -0.75 4.39 4.16 1gknA12 THR 915 HB -0.07 0.00 0.35 -0.04 4.32 4.56 1gknA12 THR 915 HG23 0.01 0.03 0.08 -0.04 1.22 1.30 1gknA12 GLN 916 H -0.06 0.65 0.22 -0.55 8.47 8.73 1gknA12 GLN 916 HA -0.03 0.03 0.26 -0.75 4.36 3.87 1gknA12 GLN 916 HB2 -0.01 -0.21 0.21 -0.04 2.15 2.10 1gknA12 GLN 916 HB3 -0.02 0.03 0.08 -0.04 2.02 2.07 1gknA12 GLN 916 HG2 -0.00 -0.08 -0.61 -0.04 2.40 1.67 1gknA12 GLN 916 HG3 0.02 0.14 -0.10 -0.04 2.39 2.40 1gknA12 GLN 916 HE21 0.01 0.02 0.00 -0.04 6.97 6.96 1gknA12 GLN 916 HE22 0.00 -0.01 0.00 -0.04 7.69 7.64 1gknA12 THR 917 H 0.00 -0.01 0.13 -0.55 8.28 7.85 1gknA12 THR 917 HA -0.00 -0.11 0.42 -0.75 4.39 3.94 1gknA12 THR 917 HB 0.05 -0.02 0.02 -0.04 4.32 4.33 1gknA12 THR 917 HG23 0.29 0.12 -0.18 -0.04 1.22 1.41 1gknA12 THR 918 H -0.01 -0.02 0.16 -0.55 8.28 7.86 1gknA12 THR 918 HA 0.09 0.26 0.66 -0.75 4.39 4.65 1gknA12 THR 918 HB 0.03 0.01 0.14 -0.04 4.32 4.46 1gknA12 THR 918 HG23 0.01 0.00 -0.39 -0.04 1.22 0.79 1gknA12 ALA 919 H -0.08 -0.06 0.10 -0.55 8.40 7.81 1gknA12 ALA 919 HA -0.03 0.09 0.50 -0.75 4.34 4.15 1gknA12 ALA 919 HB3 -0.23 0.00 0.11 -0.04 1.41 1.26 1gknA12 SER 920 H -0.01 0.02 0.16 -0.55 8.46 8.09 1gknA12 SER 920 HA 0.21 0.20 0.71 -0.75 4.49 4.85 1gknA12 SER 920 HB2 0.07 0.04 0.10 -0.04 3.95 4.12 1gknA12 SER 920 HB3 0.05 -0.07 0.16 -0.04 3.93 4.04 1gknA12 ASP 921 H 0.00 -0.05 0.09 -0.55 8.40 7.90 1gknA12 ASP 921 HA 0.25 0.20 0.51 -0.75 4.63 4.83 1gknA12 ASP 921 HB2 0.00 0.04 -0.11 -0.04 2.71 2.60 1gknA12 ASP 921 HB3 0.01 -0.03 -0.01 -0.04 2.70 2.64 1gknA12 PHE 922 H 0.40 0.37 0.05 -0.55 8.34 8.61 1gknA12 PHE 922 HA 0.15 0.13 0.79 -0.75 4.62 4.94 1gknA12 PHE 922 HB2 0.39 0.14 -0.02 -0.04 3.15 3.63 1gknA12 PHE 922 HB3 0.29 0.03 -0.08 -0.04 3.06 3.26 1gknA12 PHE 922 HD2 0.22 0.05 -0.41 -0.04 7.28 7.09 1gknA12 PHE 922 HE2 0.06 0.11 -0.20 -0.04 7.38 7.30 1gknA12 PHE 922 HZ 0.01 0.00 -0.21 -0.04 7.32 7.08 1gknA12 PRO 923 HA 0.10 0.06 0.51 -0.51 4.44 4.61 1gknA12 PRO 923 HB2 0.06 0.14 0.04 -0.04 2.28 2.48 1gknA12 PRO 923 HB3 0.12 -0.01 0.11 -0.04 2.02 2.21 1gknA12 PRO 923 HG2 0.13 0.01 0.11 -0.04 2.03 2.24 1gknA12 PRO 923 HG3 0.08 0.02 0.08 -0.04 2.03 2.17 1gknA12 PRO 923 HD2 0.21 0.11 0.20 -0.04 3.68 4.16 1gknA12 PRO 923 HD3 0.07 0.12 0.12 -0.04 3.65 3.92 1gknA12 ILE 924 H -0.14 0.19 0.22 -0.55 8.25 7.97 1gknA12 ILE 924 HA -0.13 0.05 0.36 -0.75 4.18 3.70 1gknA12 ILE 924 HB -0.10 0.00 0.04 -0.04 1.89 1.78 1gknA12 ILE 924 HG12 -0.17 -0.04 -0.06 -0.04 1.49 1.18 1gknA12 ILE 924 HG13 -0.22 0.11 0.11 -0.04 1.21 1.16 1gknA12 ILE 924 HG23 -0.11 -0.01 -0.17 -0.04 0.93 0.60 1gknA12 ILE 924 HD13 -0.13 -0.00 0.00 -0.04 0.88 0.70 1gknA12 GLY 925 H -0.09 0.65 0.22 -0.55 8.43 8.66 1gknA12 GLY 925 HA2 -0.00 0.10 0.59 -0.51 4.01 4.19 1gknA12 GLY 925 HA3 -0.02 -0.02 0.38 -0.51 4.01 3.84 1gknA12 THR 926 H 0.05 0.44 -0.83 -0.55 8.28 7.38 1gknA12 THR 926 HA 0.11 -0.02 0.38 -0.75 4.39 4.10 1gknA12 THR 926 HB 0.23 0.22 0.08 -0.04 4.32 4.81 1gknA12 THR 926 HG23 0.29 -0.02 -0.18 -0.04 1.22 1.28 1gknA12 SER 927 H 0.15 0.16 0.19 -0.55 8.46 8.41 1gknA12 SER 927 HA 0.38 0.40 1.00 -0.75 4.49 5.51 1gknA12 SER 927 HB2 0.17 -0.03 -0.47 -0.04 3.95 3.58 1gknA12 SER 927 HB3 0.15 -0.00 -0.23 -0.04 3.93 3.81 1gknA12 LEU 928 H 0.21 0.42 0.19 -0.55 8.37 8.64 1gknA12 LEU 928 HA 0.01 0.15 0.91 -0.75 4.35 4.67 1gknA12 LEU 928 HB2 0.06 -0.03 0.11 -0.04 1.64 1.74 1gknA12 LEU 928 HB3 -0.31 -0.02 0.02 -0.04 1.64 1.29 1gknA12 LEU 928 HG -0.24 0.06 -0.03 -0.04 1.64 1.39 1gknA12 LEU 928 HD13 0.13 0.01 -0.11 -0.04 0.93 0.93 1gknA12 LEU 928 HD23 -0.17 0.02 -0.10 -0.04 0.89 0.59 1gknA12 LYS 929 H -0.12 0.10 0.26 -0.55 8.42 8.11 1gknA12 LYS 929 HA -0.05 0.29 0.79 -0.75 4.32 4.60 1gknA12 LYS 929 HB2 -0.06 0.04 0.06 -0.04 1.87 1.88 1gknA12 LYS 929 HB3 -0.13 -0.13 0.15 -0.04 1.79 1.64 1gknA12 LYS 929 HG2 -0.08 -0.03 -0.07 -0.04 1.46 1.24 1gknA12 LYS 929 HG3 -0.16 -0.03 -0.31 -0.04 1.46 0.92 1gknA12 LYS 929 HD2 -0.09 -0.06 -0.09 -0.04 1.69 1.41 1gknA12 LYS 929 HD3 -0.12 0.42 0.12 -0.04 1.68 2.06 1gknA12 LYS 929 HE2 -0.01 0.06 -0.15 -0.04 2.99 2.85 1gknA12 LYS 929 HE3 -0.02 -0.07 -0.08 -0.04 2.99 2.78 1gknA12 TYR 930 H -0.30 0.56 0.17 -0.55 8.29 8.17 1gknA12 TYR 930 HA -0.36 0.32 0.86 -0.75 4.56 4.63 1gknA12 TYR 930 HB2 -1.82 -0.06 -0.10 -0.04 3.06 1.04 1gknA12 TYR 930 HB3 -0.65 -0.05 -0.25 -0.04 2.98 1.98 1gknA12 TYR 930 HD2 -0.41 0.02 -0.46 -0.04 7.15 6.26 1gknA12 TYR 930 HE2 -0.27 0.01 -0.09 -0.04 6.85 6.46 1gknA12 GLU 931 H -0.18 0.55 0.16 -0.55 8.60 8.59 1gknA12 GLU 931 HA -0.13 0.06 0.82 -0.75 4.29 4.29 1gknA12 GLU 931 HB2 -0.07 0.05 0.09 -0.04 2.09 2.12 1gknA12 GLU 931 HB3 -0.05 0.07 -0.00 -0.04 1.99 1.97 1gknA12 GLU 931 HG2 -0.13 -0.04 -0.13 -0.04 2.34 2.01 1gknA12 GLU 931 HG3 -0.07 0.02 -0.02 -0.04 2.34 2.23 1gknA12 CYS 932 H -0.03 0.07 0.07 -0.55 8.50 8.06 1gknA12 CYS 932 HA 0.09 0.20 0.49 -0.75 4.58 4.61 1gknA12 CYS 932 HB2 0.06 -0.07 -0.00 -0.04 2.97 2.92 1gknA12 CYS 932 HB3 0.11 0.18 -0.08 -0.04 2.97 3.14 1gknA12 ARG 933 H 0.10 0.42 0.06 -0.55 8.46 8.49 1gknA12 ARG 933 HA 0.09 0.12 0.58 -0.75 4.34 4.38 1gknA12 ARG 933 HB2 0.12 -0.02 -0.04 -0.04 1.90 1.92 1gknA12 ARG 933 HB3 0.15 0.03 0.03 -0.04 1.80 1.97 1gknA12 ARG 933 HG2 0.06 -0.02 -0.13 -0.04 1.67 1.54 1gknA12 ARG 933 HG3 0.06 -0.10 -0.38 -0.04 1.67 1.21 1gknA12 ARG 933 HD2 0.04 0.00 -0.22 -0.04 3.22 3.01 1gknA12 ARG 933 HD3 0.01 0.43 0.02 -0.04 3.22 3.63 1gknA12 PRO 934 HA 0.07 -0.06 0.39 -0.51 4.44 4.32 1gknA12 PRO 934 HB2 0.04 0.01 -0.01 -0.04 2.28 2.28 1gknA12 PRO 934 HB3 0.04 0.01 0.12 -0.04 2.02 2.16 1gknA12 PRO 934 HG2 0.08 0.05 0.09 -0.04 2.03 2.21 1gknA12 PRO 934 HG3 0.05 0.05 0.08 -0.04 2.03 2.17 1gknA12 PRO 934 HD2 0.10 0.12 0.21 -0.04 3.68 4.06 1gknA12 PRO 934 HD3 0.07 0.15 0.17 -0.04 3.65 4.00 1gknA12 GLU 935 H -0.01 -0.00 0.21 -0.55 8.60 8.25 1gknA12 GLU 935 HA -0.18 -0.10 0.30 -0.75 4.29 3.55 1gknA12 GLU 935 HB2 -0.38 0.42 0.44 -0.04 2.09 2.52 1gknA12 GLU 935 HB3 -0.40 -0.00 0.25 -0.04 1.99 1.79 1gknA12 GLU 935 HG2 -0.13 -0.22 0.07 -0.04 2.34 2.02 1gknA12 GLU 935 HG3 -0.06 -0.08 -0.48 -0.04 2.34 1.68 1gknA12 TYR 936 H 0.02 0.07 0.06 -0.55 8.29 7.88 1gknA12 TYR 936 HA -0.20 -0.05 0.84 -0.75 4.56 4.39 1gknA12 TYR 936 HB2 0.02 0.13 0.02 -0.04 3.06 3.19 1gknA12 TYR 936 HB3 -0.09 0.16 -0.11 -0.04 2.98 2.91 1gknA12 TYR 936 HD2 -0.00 0.14 -0.36 -0.04 7.15 6.89 1gknA12 TYR 936 HE2 0.07 -0.03 -0.04 -0.04 6.85 6.81 1gknA12 TYR 937 H -0.46 0.41 0.06 -0.55 8.29 7.76 1gknA12 TYR 937 HA 0.03 0.13 0.90 -0.75 4.56 4.87 1gknA12 TYR 937 HB2 0.00 0.05 0.03 -0.04 3.06 3.10 1gknA12 TYR 937 HB3 -0.00 -0.08 0.00 -0.04 2.98 2.86 1gknA12 TYR 937 HD2 -0.02 -0.05 -0.14 -0.04 7.15 6.91 1gknA12 TYR 937 HE2 -0.02 -0.07 -0.10 -0.04 6.85 6.63 1gknA12 GLY 938 H 0.15 0.20 0.13 -0.55 8.43 8.36 1gknA12 GLY 938 HA2 0.08 0.17 0.52 -0.51 4.01 4.28 1gknA12 GLY 938 HA3 0.12 0.03 0.32 -0.51 4.01 3.97 1gknA12 ARG 939 H 0.09 0.23 0.02 -0.55 8.46 8.24 1gknA12 ARG 939 HA 0.04 0.10 0.50 -0.75 4.34 4.22 1gknA12 ARG 939 HB2 0.03 0.04 0.10 -0.04 1.90 2.04 1gknA12 ARG 939 HB3 0.04 0.10 -0.22 -0.04 1.80 1.68 1gknA12 ARG 939 HG2 0.07 -0.08 -0.13 -0.04 1.67 1.49 1gknA12 ARG 939 HG3 0.07 0.08 -0.43 -0.04 1.67 1.35 1gknA12 ARG 939 HD2 0.04 0.00 -0.07 -0.04 3.22 3.15 1gknA12 ARG 939 HD3 0.03 0.02 -0.06 -0.04 3.22 3.17 1gknA12 PRO 940 HA -0.14 0.14 0.58 -0.51 4.44 4.51 1gknA12 PRO 940 HB2 -0.04 0.02 0.18 -0.04 2.28 2.40 1gknA12 PRO 940 HB3 -0.09 0.04 0.09 -0.04 2.02 2.02 1gknA12 PRO 940 HG2 -0.02 0.04 0.11 -0.04 2.03 2.12 1gknA12 PRO 940 HG3 -0.03 0.00 0.12 -0.04 2.03 2.08 1gknA12 PRO 940 HD2 0.01 0.12 0.20 -0.04 3.68 3.98 1gknA12 PRO 940 HD3 0.01 0.11 0.23 -0.04 3.65 3.95 1gknA12 PHE 941 H -0.40 0.15 0.33 -0.55 8.34 7.87 1gknA12 PHE 941 HA 0.01 0.20 0.74 -0.75 4.62 4.81 1gknA12 PHE 941 HB2 -0.01 -0.08 0.15 -0.04 3.15 3.17 1gknA12 PHE 941 HB3 -0.01 0.07 0.09 -0.04 3.06 3.16 1gknA12 PHE 941 HD2 -0.09 0.03 -0.09 -0.04 7.28 7.09 1gknA12 PHE 941 HE2 -0.68 0.00 -0.16 -0.04 7.38 6.51 1gknA12 PHE 941 HZ -0.68 -0.03 -0.19 -0.04 7.32 6.38 1gknA12 SER 942 H 0.37 0.20 0.08 -0.55 8.46 8.57 1gknA12 SER 942 HA 0.19 0.23 0.59 -0.75 4.49 4.75 1gknA12 SER 942 HB2 0.11 -0.00 -0.31 -0.04 3.95 3.70 1gknA12 SER 942 HB3 0.05 0.12 -0.19 -0.04 3.93 3.87 1gknA12 ILE 943 H 0.20 0.34 0.16 -0.55 8.25 8.40 1gknA12 ILE 943 HA 0.24 0.14 0.77 -0.75 4.18 4.57 1gknA12 ILE 943 HB 0.59 0.01 -0.05 -0.04 1.89 2.40 1gknA12 ILE 943 HG12 -0.10 0.01 0.13 -0.04 1.49 1.49 1gknA12 ILE 943 HG13 -0.10 -0.06 0.17 -0.04 1.21 1.18 1gknA12 ILE 943 HG23 0.16 0.02 -0.08 -0.04 0.93 0.98 1gknA12 ILE 943 HD13 -0.64 0.01 -0.02 -0.04 0.88 0.18 1gknA12 THR 944 H 0.22 0.16 0.07 -0.55 8.28 8.18 1gknA12 THR 944 HA 0.24 0.24 0.63 -0.75 4.39 4.75 1gknA12 THR 944 HB 0.07 -0.09 0.00 -0.04 4.32 4.26 1gknA12 THR 944 HG23 0.02 0.00 -0.23 -0.04 1.22 0.97 1gknA12 CYS 945 H -0.06 0.73 0.07 -0.55 8.50 8.70 1gknA12 CYS 945 HA -1.02 0.35 0.66 -0.75 4.58 3.83 1gknA12 CYS 945 HB2 -1.20 0.09 0.04 -0.04 2.97 1.86 1gknA12 CYS 945 HB3 -0.27 0.01 0.15 -0.04 2.97 2.82 1gknA12 LEU 946 H -0.37 0.24 0.13 -0.55 8.37 7.82 1gknA12 LEU 946 HA -0.11 0.21 0.61 -0.75 4.35 4.31 1gknA12 LEU 946 HB2 -0.13 -0.11 -0.04 -0.04 1.64 1.33 1gknA12 LEU 946 HB3 -0.08 -0.09 0.12 -0.04 1.64 1.55 1gknA12 LEU 946 HG -0.04 0.01 -0.01 -0.04 1.64 1.56 1gknA12 LEU 946 HD13 -0.04 0.04 -0.12 -0.04 0.93 0.78 1gknA12 LEU 946 HD23 -0.09 -0.09 -0.05 -0.04 0.89 0.62 1gknA12 ASP 947 H -0.08 0.18 0.14 -0.55 8.40 8.09 1gknA12 ASP 947 HA -0.08 0.15 0.39 -0.75 4.63 4.34 1gknA12 ASP 947 HB2 -0.05 0.04 0.15 -0.04 2.71 2.81 1gknA12 ASP 947 HB3 -0.05 -0.05 0.10 -0.04 2.70 2.66 1gknA12 ASN 948 H -0.07 0.03 -0.23 -0.55 8.53 7.70 1gknA12 ASN 948 HA -0.05 0.19 0.50 -0.75 4.76 4.64 1gknA12 ASN 948 HB2 -0.05 -0.06 -0.00 -0.04 2.88 2.72 1gknA12 ASN 948 HB3 -0.04 0.07 0.12 -0.04 2.79 2.90 1gknA12 ASN 948 HD21 -0.03 -0.03 -0.01 -0.04 7.03 6.91 1gknA12 ASN 948 HD22 -0.03 0.04 -0.02 -0.04 7.74 7.70 1gknA12 LEU 949 H -0.12 0.35 -1.09 -0.55 8.37 6.97 1gknA12 LEU 949 HA -0.21 0.08 0.20 -0.75 4.35 3.67 1gknA12 LEU 949 HB2 -0.05 0.10 0.04 -0.04 1.64 1.70 1gknA12 LEU 949 HB3 -0.05 0.01 0.02 -0.04 1.64 1.57 1gknA12 LEU 949 HG -0.05 0.03 -0.22 -0.04 1.64 1.36 1gknA12 LEU 949 HD13 0.01 0.00 0.02 -0.04 0.93 0.92 1gknA12 LEU 949 HD23 -0.08 -0.05 -0.22 -0.04 0.89 0.50 1gknA12 VAL 950 H -0.31 0.01 -0.08 -0.55 8.24 7.31 1gknA12 VAL 950 HA -0.16 0.29 0.77 -0.75 4.13 4.29 1gknA12 VAL 950 HB -0.02 -0.27 0.15 -0.04 2.12 1.94 1gknA12 VAL 950 HG13 -0.03 0.11 -0.16 -0.04 0.97 0.84 1gknA12 VAL 950 HG23 -0.09 -0.05 -0.15 -0.04 0.95 0.61 1gknA12 TRP 951 H 0.09 0.10 0.06 -0.55 7.97 7.67 1gknA12 TRP 951 HA 0.01 0.39 0.60 -0.75 4.62 4.87 1gknA12 TRP 951 HB2 0.00 -0.04 0.02 -0.04 3.23 3.18 1gknA12 TRP 951 HB3 0.04 0.00 0.07 -0.04 3.23 3.30 1gknA12 TRP 951 HD1 -0.01 -0.06 -0.22 -0.04 7.22 6.89 1gknA12 TRP 951 HE1 -0.02 0.29 -0.28 -0.04 10.20 10.15 1gknA12 TRP 951 HE3 0.03 -0.17 -0.58 -0.04 7.59 6.82 1gknA12 TRP 951 HZ2 -0.20 0.20 -0.22 -0.04 7.44 7.17 1gknA12 TRP 951 HZ3 0.00 0.15 0.08 -0.04 7.13 7.32 1gknA12 TRP 951 HH2 -0.18 -0.01 -0.13 -0.04 7.19 6.83 1gknA12 SER 952 H 0.04 0.08 -0.02 -0.55 8.46 8.02 1gknA12 SER 952 HA 0.03 -0.01 0.27 -0.75 4.49 4.04 1gknA12 SER 952 HB2 0.05 0.05 0.16 -0.04 3.95 4.17 1gknA12 SER 952 HB3 0.05 -0.02 0.03 -0.04 3.93 3.95 1gknA12 SER 953 H 0.10 -0.23 -0.80 -0.55 8.46 6.99 1gknA12 SER 953 HA 0.04 -0.00 0.28 -0.75 4.49 4.05 1gknA12 SER 953 HB2 0.02 -0.09 -0.03 -0.04 3.95 3.82 1gknA12 SER 953 HB3 0.02 0.05 -0.14 -0.04 3.93 3.81 1gknA12 PRO 954 HA -0.07 0.04 0.30 -0.51 4.44 4.20 1gknA12 PRO 954 HB2 -0.05 -0.04 -0.04 -0.04 2.28 2.12 1gknA12 PRO 954 HB3 -0.20 -0.02 -0.03 -0.04 2.02 1.72 1gknA12 PRO 954 HG2 -0.00 -0.00 -0.01 -0.04 2.03 1.97 1gknA12 PRO 954 HG3 0.12 0.06 -0.01 -0.04 2.03 2.16 1gknA12 PRO 954 HD2 -0.04 0.03 0.11 -0.04 3.68 3.74 1gknA12 PRO 954 HD3 0.10 0.26 0.08 -0.04 3.65 4.06 1gknA12 LYS 955 H -0.09 0.24 0.12 -0.55 8.42 8.13 1gknA12 LYS 955 HA -0.04 -0.02 0.55 -0.75 4.32 4.06 1gknA12 LYS 955 HB2 -0.02 -0.08 0.05 -0.04 1.87 1.79 1gknA12 LYS 955 HB3 -0.02 0.19 -0.17 -0.04 1.79 1.75 1gknA12 LYS 955 HG2 -0.02 -0.02 -0.04 -0.04 1.46 1.34 1gknA12 LYS 955 HG3 -0.01 -0.03 -0.01 -0.04 1.46 1.36 1gknA12 LYS 955 HD2 -0.01 0.48 0.08 -0.04 1.69 2.20 1gknA12 LYS 955 HD3 -0.03 -0.20 0.19 -0.04 1.68 1.60 1gknA12 LYS 955 HE2 0.01 0.05 0.06 -0.04 2.99 3.06 1gknA12 LYS 955 HE3 -0.00 -0.06 0.06 -0.04 2.99 2.96 1gknA12 ASP 956 H -0.05 0.10 0.07 -0.55 8.40 7.97 1gknA12 ASP 956 HA -0.04 -0.03 0.38 -0.75 4.63 4.18 1gknA12 ASP 956 HB2 -0.01 -0.04 -0.05 -0.04 2.71 2.57 1gknA12 ASP 956 HB3 -0.02 0.23 0.15 -0.04 2.70 3.03 1gknA12 VAL 957 H -0.18 0.01 -0.08 -0.55 8.24 7.44 1gknA12 VAL 957 HA -0.02 0.23 0.68 -0.75 4.13 4.27 1gknA12 VAL 957 HB 0.07 0.05 0.11 -0.04 2.12 2.31 1gknA12 VAL 957 HG13 -0.20 0.14 -0.18 -0.04 0.97 0.69 1gknA12 VAL 957 HG23 -0.47 -0.04 -0.16 -0.04 0.95 0.24 1gknA12 CYS 958 H -0.37 0.13 -0.00 -0.55 8.50 7.71 1gknA12 CYS 958 HA -0.07 0.19 0.37 -0.75 4.58 4.31 1gknA12 CYS 958 HB2 -0.49 -0.11 0.08 -0.04 2.97 2.41 1gknA12 CYS 958 HB3 -0.04 0.10 0.12 -0.04 2.97 3.11 1gknA12 LYS 959 H -0.16 0.53 -0.27 -0.55 8.42 7.97 1gknA12 LYS 959 HA -0.25 -0.06 0.33 -0.75 4.32 3.59 1gknA12 LYS 959 HB2 0.07 0.12 0.06 -0.04 1.87 2.08 1gknA12 LYS 959 HB3 -0.05 0.00 0.07 -0.04 1.79 1.77 1gknA12 LYS 959 HG2 -0.07 -0.10 -0.01 -0.04 1.46 1.23 1gknA12 LYS 959 HG3 0.09 0.05 0.03 -0.04 1.46 1.59 1gknA12 LYS 959 HD2 -0.02 -0.03 0.06 -0.04 1.69 1.65 1gknA12 LYS 959 HD3 -0.00 0.06 0.05 -0.04 1.68 1.75 1gknA12 LYS 959 HE2 -0.20 0.09 -0.05 -0.04 2.99 2.79 1gknA12 LYS 959 HE3 -0.23 -0.25 -0.09 -0.04 2.99 2.37 1gknA12 ARG 960 H -0.07 0.03 0.17 -0.55 8.46 8.05 1gknA12 ARG 960 HA 0.04 0.11 0.53 -0.75 4.34 4.27 1gknA12 ARG 960 HB2 0.08 -0.01 0.17 -0.04 1.90 2.09 1gknA12 ARG 960 HB3 -0.04 -0.08 0.20 -0.04 1.80 1.84 1gknA12 ARG 960 HG2 -0.03 -0.07 -0.05 -0.04 1.67 1.48 1gknA12 ARG 960 HG3 -0.12 0.22 -0.18 -0.04 1.67 1.55 1gknA12 ARG 960 HD2 -0.14 0.06 -0.16 -0.04 3.22 2.94 1gknA12 ARG 960 HD3 -0.29 0.06 0.13 -0.04 3.22 3.08 1gknA12 LYS 961 H -0.44 0.43 0.38 -0.55 8.42 8.23 1gknA12 LYS 961 HA -0.44 0.03 0.32 -0.75 4.32 3.47 1gknA12 LYS 961 HB2 -0.22 -0.09 -0.61 -0.04 1.87 0.91 1gknA12 LYS 961 HB3 -0.28 0.13 -0.22 -0.04 1.79 1.39 1gknA12 LYS 961 HG2 -0.06 -0.11 -0.11 -0.04 1.46 1.14 1gknA12 LYS 961 HG3 -0.02 -0.31 0.12 -0.04 1.46 1.22 1gknA12 LYS 961 HD2 0.13 0.08 -0.05 -0.04 1.69 1.80 1gknA12 LYS 961 HD3 0.39 0.06 -0.04 -0.04 1.68 2.05 1gknA12 LYS 961 HE2 0.05 -0.04 -0.74 -0.04 2.99 2.22 1gknA12 LYS 961 HE3 0.04 -0.57 -0.01 -0.04 2.99 2.41 1gknA12 SER 962 H 0.03 0.14 0.07 -0.55 8.46 8.14 1gknA12 SER 962 HA -0.16 0.08 0.66 -0.75 4.49 4.32 1gknA12 SER 962 HB2 0.01 -0.07 0.09 -0.04 3.95 3.94 1gknA12 SER 962 HB3 0.09 0.14 -0.20 -0.04 3.93 3.92 1gknA12 CYS 963 H -0.09 0.17 0.04 -0.55 8.50 8.07 1gknA12 CYS 963 HA -0.12 0.08 0.47 -0.75 4.58 4.25 1gknA12 CYS 963 HB2 -1.80 0.06 -0.06 -0.04 2.97 1.13 1gknA12 CYS 963 HB3 -0.79 -0.02 0.01 -0.04 2.97 2.13 1gknA12 LYS 964 H 0.07 -0.04 0.00 -0.55 8.42 7.90 1gknA12 LYS 964 HA 0.12 -0.08 0.38 -0.75 4.32 3.99 1gknA12 LYS 964 HB2 0.10 -0.06 -0.08 -0.04 1.87 1.79 1gknA12 LYS 964 HB3 0.21 0.26 -0.09 -0.04 1.79 2.13 1gknA12 LYS 964 HG2 0.09 -0.02 -0.05 -0.04 1.46 1.44 1gknA12 LYS 964 HG3 0.13 0.25 -0.28 -0.04 1.46 1.52 1gknA12 LYS 964 HD2 0.08 -0.18 0.09 -0.04 1.69 1.64 1gknA12 LYS 964 HD3 0.06 -0.04 0.01 -0.04 1.68 1.67 1gknA12 LYS 964 HE2 0.05 0.16 -0.03 -0.04 2.99 3.13 1gknA12 LYS 964 HE3 0.04 -0.06 -0.00 -0.04 2.99 2.93 1gknA12 THR 965 H 0.13 0.02 0.09 -0.55 8.28 7.97 1gknA12 THR 965 HA 0.22 0.05 0.39 -0.75 4.39 4.29 1gknA12 THR 965 HB 0.06 0.01 0.05 -0.04 4.32 4.40 1gknA12 THR 965 HG23 0.04 0.03 0.01 -0.04 1.22 1.25 1gknA12 PRO 966 HA -0.06 0.15 0.37 -0.51 4.44 4.40 1gknA12 PRO 966 HB2 -0.12 -0.07 -0.04 -0.04 2.28 2.01 1gknA12 PRO 966 HB3 -0.20 0.09 0.09 -0.04 2.02 1.95 1gknA12 PRO 966 HG2 -0.14 -0.03 0.09 -0.04 2.03 1.91 1gknA12 PRO 966 HG3 -0.32 0.05 0.04 -0.04 2.03 1.75 1gknA12 PRO 966 HD2 0.04 -0.03 0.23 -0.04 3.68 3.88 1gknA12 PRO 966 HD3 -0.11 0.22 0.19 -0.04 3.65 3.91 1gknA12 PRO 967 HA 0.00 0.10 0.38 -0.51 4.44 4.41 1gknA12 PRO 967 HB2 0.00 0.00 0.15 -0.04 2.28 2.40 1gknA12 PRO 967 HB3 0.01 0.03 0.10 -0.04 2.02 2.11 1gknA12 PRO 967 HG2 -0.00 0.01 -0.03 -0.04 2.03 1.96 1gknA12 PRO 967 HG3 0.01 0.03 0.05 -0.04 2.03 2.08 1gknA12 PRO 967 HD2 -0.02 0.07 0.12 -0.04 3.68 3.82 1gknA12 PRO 967 HD3 0.01 0.20 0.15 -0.04 3.65 3.97 1gknA12 ASP 968 H -0.03 0.55 -0.63 -0.55 8.40 7.74 1gknA12 ASP 968 HA -0.05 -0.04 0.18 -0.75 4.63 3.97 1gknA12 ASP 968 HB2 -0.04 -0.01 0.01 -0.04 2.71 2.64 1gknA12 ASP 968 HB3 -0.04 0.00 0.03 -0.04 2.70 2.66 1gknA12 PRO 969 HA -0.01 0.03 0.30 -0.51 4.44 4.25 1gknA12 PRO 969 HB2 0.03 -0.09 -0.09 -0.04 2.28 2.09 1gknA12 PRO 969 HB3 0.00 0.07 0.05 -0.04 2.02 2.09 1gknA12 PRO 969 HG2 0.33 0.04 -0.07 -0.04 2.03 2.29 1gknA12 PRO 969 HG3 0.07 0.08 -0.09 -0.04 2.03 2.05 1gknA12 PRO 969 HD2 0.02 -0.01 -0.06 -0.04 3.68 3.59 1gknA12 PRO 969 HD3 0.05 0.05 -0.31 -0.04 3.65 3.39 1gknA12 VAL 970 H -0.02 0.08 0.15 -0.55 8.24 7.90 1gknA12 VAL 970 HA -0.04 0.02 0.43 -0.75 4.13 3.79 1gknA12 VAL 970 HB -0.02 0.02 0.15 -0.04 2.12 2.23 1gknA12 VAL 970 HG13 -0.02 -0.00 0.06 -0.04 0.97 0.97 1gknA12 VAL 970 HG23 -0.03 0.01 -0.09 -0.04 0.95 0.79 1gknA12 ASN 971 H -0.09 0.10 0.22 -0.55 8.53 8.21 1gknA12 ASN 971 HA -0.16 -0.01 0.40 -0.75 4.76 4.24 1gknA12 ASN 971 HB2 -0.69 0.24 -0.00 -0.04 2.88 2.39 1gknA12 ASN 971 HB3 -0.72 -0.08 0.22 -0.04 2.79 2.18 1gknA12 ASN 971 HD21 -0.03 -0.01 0.05 -0.04 7.03 7.00 1gknA12 ASN 971 HD22 -0.11 0.02 0.10 -0.04 7.74 7.71 1gknA12 GLY 972 H -0.08 0.22 -0.17 -0.55 8.43 7.86 1gknA12 GLY 972 HA2 -0.03 0.02 0.15 -0.51 4.01 3.64 1gknA12 GLY 972 HA3 -0.06 0.07 0.82 -0.51 4.01 4.33 1gknA12 MET 973 H -0.05 0.20 0.01 -0.55 8.47 8.08 1gknA12 MET 973 HA -0.15 0.03 0.36 -0.75 4.52 4.01 1gknA12 MET 973 HB2 -0.08 0.28 0.11 -0.04 2.15 2.42 1gknA12 MET 973 HB3 -0.12 0.01 -0.25 -0.04 2.03 1.63 1gknA12 MET 973 HG2 -0.30 -0.05 -0.32 -0.04 2.63 1.92 1gknA12 MET 973 HG3 -0.10 -0.02 0.02 -0.04 2.56 2.41 1gknA12 MET 973 HE3 0.01 -0.01 -0.10 -0.04 2.10 1.97 1gknA12 VAL 974 H -0.29 0.20 0.11 -0.55 8.24 7.72 1gknA12 VAL 974 HA -0.69 0.33 1.06 -0.75 4.13 4.08 1gknA12 VAL 974 HB -1.48 0.00 -0.18 -0.04 2.12 0.42 1gknA12 VAL 974 HG13 -0.35 -0.03 0.02 -0.04 0.97 0.56 1gknA12 VAL 974 HG23 -0.76 0.07 -0.35 -0.04 0.95 -0.13 1gknA12 HIS 975 H -0.45 0.67 0.23 -0.55 8.41 8.32 1gknA12 HIS 975 HA -0.08 0.07 0.75 -0.75 4.63 4.61 1gknA12 HIS 975 HB2 -0.05 -0.01 0.18 -0.04 3.26 3.34 1gknA12 HIS 975 HB3 -0.04 -0.04 0.06 -0.04 3.20 3.15 1gknA12 HIS 975 HD2 -0.02 0.00 -0.09 -0.04 6.97 6.81 1gknA12 HIS 975 HE1 -0.03 0.02 -0.10 -0.04 7.75 7.59 1gknA12 VAL 976 H 0.02 0.23 0.17 -0.55 8.24 8.12 1gknA12 VAL 976 HA 0.03 0.12 0.33 -0.75 4.13 3.85 1gknA12 VAL 976 HB 0.04 0.03 -0.08 -0.04 2.12 2.07 1gknA12 VAL 976 HG13 0.10 0.02 -0.33 -0.04 0.97 0.72 1gknA12 VAL 976 HG23 0.01 0.03 -0.00 -0.04 0.95 0.94 1gknA12 ILE 977 H 0.06 0.00 -0.37 -0.55 8.25 7.40 1gknA12 ILE 977 HA 0.03 0.00 0.30 -0.75 4.18 3.76 1gknA12 ILE 977 HB 0.06 0.12 0.31 -0.04 1.89 2.33 1gknA12 ILE 977 HG12 0.07 0.10 -0.62 -0.04 1.49 1.00 1gknA12 ILE 977 HG13 0.07 0.19 0.07 -0.04 1.21 1.50 1gknA12 ILE 977 HG23 0.03 -0.02 0.01 -0.04 0.93 0.91 1gknA12 ILE 977 HD13 0.08 -0.03 0.00 -0.04 0.88 0.89 1gknA12 THR 978 H 0.06 0.61 -0.56 -0.55 8.28 7.84 1gknA12 THR 978 HA 0.03 0.13 0.66 -0.75 4.39 4.45 1gknA12 THR 978 HB 0.03 -0.01 -0.01 -0.04 4.32 4.29 1gknA12 THR 978 HG23 0.02 0.02 -0.26 -0.04 1.22 0.96 1gknA12 ASP 979 H 0.07 0.33 0.15 -0.55 8.40 8.41 1gknA12 ASP 979 HA 0.07 0.09 0.57 -0.75 4.63 4.60 1gknA12 ASP 979 HB2 0.05 -0.05 0.05 -0.04 2.71 2.71 1gknA12 ASP 979 HB3 0.04 0.17 -0.14 -0.04 2.70 2.73 1gknA12 ILE 980 H 0.12 0.16 0.10 -0.55 8.25 8.08 1gknA12 ILE 980 HA 0.40 0.25 0.63 -0.75 4.18 4.70 1gknA12 ILE 980 HB 0.61 0.02 0.11 -0.04 1.89 2.59 1gknA12 ILE 980 HG12 0.14 -0.03 0.08 -0.04 1.49 1.63 1gknA12 ILE 980 HG13 0.15 -0.03 -0.13 -0.04 1.21 1.16 1gknA12 ILE 980 HG23 0.30 0.03 -0.00 -0.04 0.93 1.21 1gknA12 ILE 980 HD13 0.17 0.00 -0.03 -0.04 0.88 0.98 1gknA12 GLN 981 H 0.03 -0.02 -0.80 -0.55 8.47 7.12 1gknA12 GLN 981 HA -0.10 0.08 0.64 -0.75 4.36 4.23 1gknA12 GLN 981 HB2 -0.02 -0.06 -0.09 -0.04 2.15 1.93 1gknA12 GLN 981 HB3 -0.08 0.12 -0.09 -0.04 2.02 1.94 1gknA12 GLN 981 HG2 0.00 0.24 -0.04 -0.04 2.40 2.57 1gknA12 GLN 981 HG3 0.03 -0.19 -0.06 -0.04 2.39 2.12 1gknA12 GLN 981 HE21 0.03 -0.02 -0.01 -0.04 6.97 6.93 1gknA12 GLN 981 HE22 0.02 -0.05 -0.05 -0.04 7.69 7.57 1gknA12 VAL 982 H -0.20 0.37 -0.19 -0.55 8.24 7.67 1gknA12 VAL 982 HA -0.27 0.17 0.24 -0.75 4.13 3.51 1gknA12 VAL 982 HB -0.31 0.07 0.16 -0.04 2.12 1.99 1gknA12 VAL 982 HG13 -0.21 -0.03 -0.03 -0.04 0.97 0.66 1gknA12 VAL 982 HG23 -0.26 -0.06 -0.30 -0.04 0.95 0.29 1gknA12 GLY 983 H -0.12 0.13 0.54 -0.55 8.43 8.43 1gknA12 GLY 983 HA2 -0.04 0.08 0.56 -0.51 4.01 4.10 1gknA12 GLY 983 HA3 -0.04 -0.02 0.30 -0.51 4.01 3.74 1gknA12 SER 984 H -0.03 0.05 0.34 -0.55 8.46 8.28 1gknA12 SER 984 HA 0.05 0.03 0.61 -0.75 4.49 4.43 1gknA12 SER 984 HB2 0.08 0.40 0.21 -0.04 3.95 4.59 1gknA12 SER 984 HB3 0.09 -0.03 0.17 -0.04 3.93 4.12 1gknA12 ARG 985 H 0.10 0.16 0.17 -0.55 8.46 8.34 1gknA12 ARG 985 HA 0.31 0.18 0.89 -0.75 4.34 4.96 1gknA12 ARG 985 HB2 0.14 -0.07 -0.29 -0.04 1.90 1.63 1gknA12 ARG 985 HB3 0.12 -0.04 -0.09 -0.04 1.80 1.75 1gknA12 ARG 985 HG2 0.08 -0.01 0.10 -0.04 1.67 1.79 1gknA12 ARG 985 HG3 0.09 0.04 -0.00 -0.04 1.67 1.75 1gknA12 ARG 985 HD2 0.07 -0.03 -0.11 -0.04 3.22 3.11 1gknA12 ARG 985 HD3 0.06 0.00 -0.06 -0.04 3.22 3.19 1gknA12 ILE 986 H 0.25 0.79 0.39 -0.55 8.25 9.13 1gknA12 ILE 986 HA 0.03 0.32 0.90 -0.75 4.18 4.68 1gknA12 ILE 986 HB -0.26 -0.02 -0.18 -0.04 1.89 1.40 1gknA12 ILE 986 HG12 -0.68 0.16 0.26 -0.04 1.49 1.19 1gknA12 ILE 986 HG13 -0.26 -0.02 0.10 -0.04 1.21 0.99 1gknA12 ILE 986 HG23 0.14 0.01 -0.03 -0.04 0.93 1.01 1gknA12 ILE 986 HD13 -1.18 -0.02 -0.00 -0.04 0.88 -0.36 1gknA12 THR 987 H 0.00 0.36 0.26 -0.55 8.28 8.36 1gknA12 THR 987 HA 0.15 0.37 1.03 -0.75 4.39 5.18 1gknA12 THR 987 HB 0.08 -0.07 -0.03 -0.04 4.32 4.26 1gknA12 THR 987 HG23 0.12 -0.00 0.01 -0.04 1.22 1.31 1gknA12 TYR 988 H 0.21 0.22 0.17 -0.55 8.29 8.34 1gknA12 TYR 988 HA -0.20 0.25 1.14 -0.75 4.56 5.00 1gknA12 TYR 988 HB2 -0.07 -0.00 0.15 -0.04 3.06 3.09 1gknA12 TYR 988 HB3 -0.10 -0.06 0.08 -0.04 2.98 2.85 1gknA12 TYR 988 HD2 -0.12 0.11 -0.06 -0.04 7.15 7.04 1gknA12 TYR 988 HE2 -0.23 0.03 -0.10 -0.04 6.85 6.51 1gknA12 SER 989 H -0.09 0.46 0.08 -0.55 8.46 8.36 1gknA12 SER 989 HA 0.02 0.14 0.66 -0.75 4.49 4.56 1gknA12 SER 989 HB2 0.04 0.03 0.06 -0.04 3.95 4.04 1gknA12 SER 989 HB3 0.03 0.02 -0.20 -0.04 3.93 3.74 1gknA12 CYS 990 H 0.03 0.09 -0.05 -0.55 8.50 8.02 1gknA12 CYS 990 HA -0.01 -0.05 0.35 -0.75 4.58 4.12 1gknA12 CYS 990 HB2 0.03 -0.05 -0.05 -0.04 2.97 2.86 1gknA12 CYS 990 HB3 0.03 0.21 -0.13 -0.04 2.97 3.04 1gknA12 THR 991 H -0.02 0.19 0.17 -0.55 8.28 8.08 1gknA12 THR 991 HA 0.02 0.07 0.45 -0.75 4.39 4.18 1gknA12 THR 991 HB 0.05 -0.14 0.08 -0.04 4.32 4.26 1gknA12 THR 991 HG23 -0.01 0.02 0.01 -0.04 1.22 1.20 1gknA12 THR 992 H 0.03 0.09 0.16 -0.55 8.28 8.02 1gknA12 THR 992 HA 0.03 0.11 0.28 -0.75 4.39 4.06 1gknA12 THR 992 HB 0.03 -0.08 0.08 -0.04 4.32 4.31 1gknA12 THR 992 HG23 0.02 0.01 -0.04 -0.04 1.22 1.16 1gknA12 GLY 993 H 0.08 -0.06 -0.41 -0.55 8.43 7.49 1gknA12 GLY 993 HA2 0.11 -0.05 0.26 -0.51 4.01 3.81 1gknA12 GLY 993 HA3 0.01 0.04 0.37 -0.51 4.01 3.91 1gknA12 HIS 994 H 0.36 0.09 -0.15 -0.55 8.41 8.17 1gknA12 HIS 994 HA -0.00 -0.12 0.61 -0.75 4.63 4.37 1gknA12 HIS 994 HB2 -0.00 0.03 -0.19 -0.04 3.26 3.07 1gknA12 HIS 994 HB3 -0.00 -0.07 -1.16 -0.04 3.20 1.92 1gknA12 HIS 994 HD2 -0.00 -0.07 0.13 -0.04 6.97 6.98 1gknA12 HIS 994 HE1 -0.00 -0.04 -0.00 -0.04 7.75 7.66 1gknA12 ARG 995 H 0.05 0.58 0.02 -0.55 8.46 8.55 1gknA12 ARG 995 HA 0.04 0.10 0.61 -0.75 4.34 4.33 1gknA12 ARG 995 HB2 0.01 -0.00 0.03 -0.04 1.90 1.91 1gknA12 ARG 995 HB3 0.01 -0.03 0.05 -0.04 1.80 1.79 1gknA12 ARG 995 HG2 0.01 0.27 0.04 -0.04 1.67 1.95 1gknA12 ARG 995 HG3 0.02 -0.07 -0.06 -0.04 1.67 1.52 1gknA12 ARG 995 HD2 0.00 -0.04 0.00 -0.04 3.22 3.15 1gknA12 ARG 995 HD3 0.00 -0.02 -0.02 -0.04 3.22 3.15 1gknA12 LEU 996 H 0.02 0.10 0.12 -0.55 8.37 8.07 1gknA12 LEU 996 HA 0.01 0.14 0.50 -0.75 4.35 4.25 1gknA12 LEU 996 HB2 0.02 -0.05 0.06 -0.04 1.64 1.63 1gknA12 LEU 996 HB3 0.01 -0.01 0.06 -0.04 1.64 1.66 1gknA12 LEU 996 HG -0.02 -0.05 -0.11 -0.04 1.64 1.42 1gknA12 LEU 996 HD13 0.03 -0.08 -0.07 -0.04 0.93 0.77 1gknA12 LEU 996 HD23 -0.01 0.14 -0.37 -0.04 0.89 0.60 1gknA12 ILE 997 H -0.02 0.42 0.31 -0.55 8.25 8.41 1gknA12 ILE 997 HA -0.00 0.16 0.98 -0.75 4.18 4.56 1gknA12 ILE 997 HB -0.02 -0.06 0.24 -0.04 1.89 2.00 1gknA12 ILE 997 HG12 -0.00 -0.06 -0.00 -0.04 1.49 1.38 1gknA12 ILE 997 HG13 0.00 0.05 -0.05 -0.04 1.21 1.17 1gknA12 ILE 997 HG23 -0.02 -0.04 -0.06 -0.04 0.93 0.77 1gknA12 ILE 997 HD13 0.01 0.09 -0.11 -0.04 0.88 0.83 1gknA12 GLY 998 H 0.01 0.13 0.17 -0.55 8.43 8.20 1gknA12 GLY 998 HA2 -0.04 0.08 0.67 -0.51 4.01 4.21 1gknA12 GLY 998 HA3 0.05 -0.01 0.33 -0.51 4.01 3.87 1gknA12 HIS 999 H -0.01 0.12 0.07 -0.55 8.41 8.05 1gknA12 HIS 999 HA -0.03 0.12 0.54 -0.75 4.63 4.50 1gknA12 HIS 999 HB2 -0.08 0.16 0.11 -0.04 3.26 3.41 1gknA12 HIS 999 HB3 -0.03 -0.09 0.21 -0.04 3.20 3.25 1gknA12 HIS 999 HD2 -0.03 -0.11 -0.21 -0.04 6.97 6.58 1gknA12 HIS 999 HE1 0.00 0.03 0.03 -0.04 7.75 7.76 1gknA12 SER 1000 H 0.11 0.15 0.08 -0.55 8.46 8.25 1gknA12 SER 1000 HA -0.02 0.09 0.48 -0.75 4.49 4.28 1gknA12 SER 1000 HB2 0.03 0.25 -0.07 -0.04 3.95 4.12 1gknA12 SER 1000 HB3 0.04 -0.11 0.01 -0.04 3.93 3.83 1gknA12 SER 1001 H 0.07 0.09 0.18 -0.55 8.46 8.25 1gknA12 SER 1001 HA 0.11 0.22 0.74 -0.75 4.49 4.81 1gknA12 SER 1001 HB2 0.08 0.00 -0.07 -0.04 3.95 3.92 1gknA12 SER 1001 HB3 0.07 0.01 0.03 -0.04 3.93 4.00 1gknA12 ALA 1002 H 0.12 0.37 0.06 -0.55 8.40 8.41 1gknA12 ALA 1002 HA 0.16 0.02 0.66 -0.75 4.34 4.44 1gknA12 ALA 1002 HB3 0.08 -0.04 -0.05 -0.04 1.41 1.36 1gknA12 GLU 1003 H 0.20 0.16 0.17 -0.55 8.60 8.58 1gknA12 GLU 1003 HA 0.35 0.25 0.92 -0.75 4.29 5.06 1gknA12 GLU 1003 HB2 0.11 -0.04 -0.05 -0.04 2.09 2.06 1gknA12 GLU 1003 HB3 0.07 0.01 0.01 -0.04 1.99 2.04 1gknA12 GLU 1003 HG2 -0.03 0.22 -0.25 -0.04 2.34 2.24 1gknA12 GLU 1003 HG3 0.06 -0.12 -0.45 -0.04 2.34 1.79 1gknA12 CYS 1004 H -0.10 0.48 0.27 -0.55 8.50 8.60 1gknA12 CYS 1004 HA -0.99 0.03 0.43 -0.75 4.58 3.30 1gknA12 CYS 1004 HB2 -2.18 0.08 -0.05 -0.04 2.97 0.77 1gknA12 CYS 1004 HB3 -0.57 0.01 -0.20 -0.04 2.97 2.16 1gknA12 ILE 1005 H -0.40 0.46 0.22 -0.55 8.25 7.98 1gknA12 ILE 1005 HA -0.21 0.03 0.84 -0.75 4.18 4.08 1gknA12 ILE 1005 HB -0.18 -0.06 -0.02 -0.04 1.89 1.59 1gknA12 ILE 1005 HG12 -0.19 -0.03 0.00 -0.04 1.49 1.23 1gknA12 ILE 1005 HG13 -0.53 0.22 0.02 -0.04 1.21 0.88 1gknA12 ILE 1005 HG23 -0.09 0.00 -0.25 -0.04 0.93 0.55 1gknA12 ILE 1005 HD13 -0.12 -0.02 -0.06 -0.04 0.88 0.63 1gknA12 LEU 1006 H -0.14 0.08 0.10 -0.55 8.37 7.86 1gknA12 LEU 1006 HA -0.03 -0.12 0.38 -0.75 4.35 3.83 1gknA12 LEU 1006 HB2 0.04 -0.02 -0.01 -0.04 1.64 1.61 1gknA12 LEU 1006 HB3 0.30 0.21 -0.10 -0.04 1.64 2.01 1gknA12 LEU 1006 HG 0.16 0.01 -0.01 -0.04 1.64 1.76 1gknA12 LEU 1006 HD13 0.12 0.02 -0.15 -0.04 0.93 0.87 1gknA12 LEU 1006 HD23 0.04 -0.11 0.05 -0.04 0.89 0.83 1gknA12 SER 1007 H 0.02 -0.05 0.03 -0.55 8.46 7.92 1gknA12 SER 1007 HA 0.07 0.52 0.28 -0.75 4.49 4.61 1gknA12 SER 1007 HB2 -0.00 -0.27 0.04 -0.04 3.95 3.67 1gknA12 SER 1007 HB3 0.02 0.03 -0.11 -0.04 3.93 3.84 1gknA12 GLY 1008 H 0.03 0.09 0.01 -0.55 8.43 8.01 1gknA12 GLY 1008 HA2 0.03 0.02 0.46 -0.51 4.01 4.01 1gknA12 GLY 1008 HA3 0.04 0.10 0.33 -0.51 4.01 3.98 1gknA12 ASN 1009 H 0.00 0.15 0.30 -0.55 8.53 8.44 1gknA12 ASN 1009 HA 0.00 0.06 0.45 -0.75 4.76 4.52 1gknA12 ASN 1009 HB2 -0.02 0.03 0.12 -0.04 2.88 2.97 1gknA12 ASN 1009 HB3 -0.01 0.01 0.06 -0.04 2.79 2.80 1gknA12 ASN 1009 HD21 -0.01 0.03 0.08 -0.04 7.03 7.10 1gknA12 ASN 1009 HD22 0.00 0.00 0.05 -0.04 7.74 7.75 1gknA12 THR 1010 H -0.02 0.55 -0.18 -0.55 8.28 8.08 1gknA12 THR 1010 HA -0.01 0.09 0.64 -0.75 4.39 4.35 1gknA12 THR 1010 HB -0.14 -0.02 0.02 -0.04 4.32 4.15 1gknA12 THR 1010 HG23 -0.06 -0.00 -0.10 -0.04 1.22 1.02 1gknA12 ALA 1011 H 0.02 0.11 0.03 -0.55 8.40 8.02 1gknA12 ALA 1011 HA 0.08 0.29 1.01 -0.75 4.34 4.97 1gknA12 ALA 1011 HB3 -0.01 -0.05 0.07 -0.04 1.41 1.38 1gknA12 HIS 1012 H 0.16 0.79 0.41 -0.55 8.41 9.23 1gknA12 HIS 1012 HA 0.06 0.03 0.77 -0.75 4.63 4.74 1gknA12 HIS 1012 HB2 0.05 0.03 -0.01 -0.04 3.26 3.30 1gknA12 HIS 1012 HB3 0.03 0.01 -0.19 -0.04 3.20 3.00 1gknA12 HIS 1012 HD2 -0.05 0.25 0.21 -0.04 6.97 7.34 1gknA12 HIS 1012 HE1 0.00 -0.09 -0.05 -0.04 7.75 7.57 1gknA12 TRP 1013 H 0.37 0.12 0.12 -0.55 7.97 8.04 1gknA12 TRP 1013 HA -0.04 -0.01 0.54 -0.75 4.62 4.35 1gknA12 TRP 1013 HB2 0.01 0.06 -0.02 -0.04 3.23 3.24 1gknA12 TRP 1013 HB3 0.01 -0.12 -0.05 -0.04 3.23 3.04 1gknA12 TRP 1013 HD1 0.04 -0.02 0.08 -0.04 7.22 7.28 1gknA12 TRP 1013 HE1 0.04 0.65 0.04 -0.04 10.20 10.89 1gknA12 TRP 1013 HE3 0.03 -0.13 -0.65 -0.04 7.59 6.79 1gknA12 TRP 1013 HZ2 0.02 -0.05 -0.07 -0.04 7.44 7.30 1gknA12 TRP 1013 HZ3 0.02 0.05 0.30 -0.04 7.13 7.47 1gknA12 TRP 1013 HH2 0.02 -0.11 0.08 -0.04 7.19 7.13 1gknA12 SER 1014 H 0.26 0.41 0.20 -0.55 8.46 8.79 1gknA12 SER 1014 HA 0.01 0.10 0.45 -0.75 4.49 4.29 1gknA12 SER 1014 HB2 0.07 0.01 0.11 -0.04 3.95 4.09 1gknA12 SER 1014 HB3 0.07 0.10 0.21 -0.04 3.93 4.27 1gknA12 THR 1015 H 0.18 0.08 -0.15 -0.55 8.28 7.83 1gknA12 THR 1015 HA -0.00 0.13 0.71 -0.75 4.39 4.47 1gknA12 THR 1015 HB -0.23 -0.02 0.05 -0.04 4.32 4.08 1gknA12 THR 1015 HG23 0.28 0.05 -0.13 -0.04 1.22 1.38 1gknA12 LYS 1016 H -0.13 0.08 0.07 -0.55 8.42 7.89 1gknA12 LYS 1016 HA -0.05 0.09 0.35 -0.75 4.32 3.95 1gknA12 LYS 1016 HB2 -0.16 -0.07 0.03 -0.04 1.87 1.64 1gknA12 LYS 1016 HB3 -0.10 0.10 0.01 -0.04 1.79 1.76 1gknA12 LYS 1016 HG2 -0.01 0.04 0.02 -0.04 1.46 1.47 1gknA12 LYS 1016 HG3 -0.05 -0.04 0.06 -0.04 1.46 1.39 1gknA12 LYS 1016 HD2 -0.04 0.03 -0.00 -0.04 1.69 1.63 1gknA12 LYS 1016 HD3 -0.02 -0.00 0.00 -0.04 1.68 1.62 1gknA12 LYS 1016 HE2 -0.10 -0.00 -0.01 -0.04 2.99 2.83 1gknA12 LYS 1016 HE3 -0.05 -0.01 -0.00 -0.04 2.99 2.89 1gknA12 PRO 1017 HA -0.70 0.10 0.36 -0.51 4.44 3.69 1gknA12 PRO 1017 HB2 -0.15 0.00 0.02 -0.04 2.28 2.11 1gknA12 PRO 1017 HB3 -0.12 0.01 0.04 -0.04 2.02 1.90 1gknA12 PRO 1017 HG2 -0.07 0.01 0.07 -0.04 2.03 2.00 1gknA12 PRO 1017 HG3 -0.17 0.06 0.08 -0.04 2.03 1.96 1gknA12 PRO 1017 HD2 -0.09 0.06 0.16 -0.04 3.68 3.77 1gknA12 PRO 1017 HD3 -0.08 0.11 0.21 -0.04 3.65 3.85 1gknA12 PRO 1018 HA -0.20 0.13 0.44 -0.51 4.44 4.30 1gknA12 PRO 1018 HB2 -0.21 -0.13 -0.11 -0.04 2.28 1.79 1gknA12 PRO 1018 HB3 -0.14 0.27 -0.09 -0.04 2.02 2.03 1gknA12 PRO 1018 HG2 -0.37 -0.04 -0.05 -0.04 2.03 1.53 1gknA12 PRO 1018 HG3 -0.26 -0.10 -0.46 -0.04 2.03 1.16 1gknA12 PRO 1018 HD2 -2.48 0.03 0.11 -0.04 3.68 1.29 1gknA12 PRO 1018 HD3 -0.88 0.20 0.11 -0.04 3.65 3.03 1gknA12 ILE 1019 H -0.09 0.34 0.28 -0.55 8.25 8.23 1gknA12 ILE 1019 HA -0.05 0.13 0.76 -0.75 4.18 4.27 1gknA12 ILE 1019 HB -0.03 -0.04 0.10 -0.04 1.89 1.88 1gknA12 ILE 1019 HG12 -0.05 0.05 -0.07 -0.04 1.49 1.38 1gknA12 ILE 1019 HG13 -0.07 0.03 -0.01 -0.04 1.21 1.12 1gknA12 ILE 1019 HG23 -0.01 -0.01 -0.17 -0.04 0.93 0.70 1gknA12 ILE 1019 HD13 -0.03 -0.01 -0.03 -0.04 0.88 0.77 1gknA12 CYS 1020 H -0.02 0.19 -0.01 -0.55 8.50 8.12 1gknA12 CYS 1020 HA 0.03 0.22 0.61 -0.75 4.58 4.68 1gknA12 CYS 1020 HB2 -0.08 0.37 0.03 -0.04 2.97 3.25 1gknA12 CYS 1020 HB3 -0.04 0.02 0.04 -0.04 2.97 2.94 1gknA12 GLN 1021 H 0.05 0.53 -0.08 -0.55 8.47 8.43 1gknA12 GLN 1021 HA 0.13 0.03 0.68 -0.75 4.36 4.44 1gknA12 GLN 1021 HB2 0.03 -0.08 -0.03 -0.04 2.15 2.03 1gknA12 GLN 1021 HB3 0.03 0.07 0.10 -0.04 2.02 2.17 1gknA12 GLN 1021 HG2 0.01 0.17 -0.12 -0.04 2.40 2.42 1gknA12 GLN 1021 HG3 0.03 -0.06 0.00 -0.04 2.39 2.32 1gknA12 GLN 1021 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.90 1gknA12 GLN 1021 HE22 0.00 -0.03 -0.02 -0.04 7.69 7.60 1gknA12 ARG 1022 H 0.16 0.11 0.14 -0.55 8.46 8.31 1gknA12 ARG 1022 HA -0.42 -0.01 0.32 -0.75 4.34 3.48 1gknA12 ARG 1022 HB2 -0.37 0.10 0.00 -0.04 1.90 1.58 1gknA12 ARG 1022 HB3 -0.64 -0.04 0.09 -0.04 1.80 1.17 1gknA12 ARG 1022 HG2 -0.05 -0.08 0.02 -0.04 1.67 1.52 1gknA12 ARG 1022 HG3 -0.09 0.06 -0.28 -0.04 1.67 1.32 1gknA12 ARG 1022 HD2 -0.05 -0.04 -0.06 -0.04 3.22 3.03 1gknA12 ARG 1022 HD3 -0.11 0.07 -0.07 -0.04 3.22 3.07 1gknA12 ILE 1023 H -0.13 0.47 0.37 -0.55 8.25 8.40 1gknA12 ILE 1023 HA -0.03 0.07 0.60 -0.75 4.18 4.07 1gknA12 ILE 1023 HB -0.04 0.04 0.22 -0.04 1.89 2.07 1gknA12 ILE 1023 HG12 -0.00 -0.08 0.04 -0.04 1.49 1.40 1gknA12 ILE 1023 HG13 -0.01 0.06 0.03 -0.04 1.21 1.25 1gknA12 ILE 1023 HG23 -0.02 0.01 -0.06 -0.04 0.93 0.81 1gknA12 ILE 1023 HD13 0.00 0.02 -0.02 -0.04 0.88 0.84 1gknA12 PRO 1024 HA -0.03 0.10 0.22 -0.51 4.44 4.22 1gknA12 PRO 1024 HB2 -0.01 -0.00 0.08 -0.04 2.28 2.30 1gknA12 PRO 1024 HB3 -0.02 0.03 0.07 -0.04 2.02 2.07 1gknA12 PRO 1024 HG2 -0.01 0.01 0.08 -0.04 2.03 2.06 1gknA12 PRO 1024 HG3 -0.01 0.03 0.08 -0.04 2.03 2.09 1gknA12 PRO 1024 HD2 -0.02 0.07 0.22 -0.04 3.68 3.91 1gknA12 PRO 1024 HD3 -0.02 0.23 0.22 -0.04 3.65 4.04