============================================================================= 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 36.169 -3.444 -4.153 -99.200 -91.000 HIS 11 0.900 17.915 0.323 -10.806 -99.200 -91.000 PHE 12 1.000 15.975 -2.046 -2.771 -99.200 -91.000 PHE 14 1.000 10.084 -3.235 -2.249 -99.200 -91.000 PHE 26 1.000 26.771 1.517 -5.530 -99.200 -91.000 TYR 34 0.840 17.675 1.966 -2.418 -99.200 -91.000 TYR 40 0.840 4.489 -0.284 -1.834 -99.200 -91.000 TYR 41 0.840 1.959 -2.178 5.550 -99.200 -91.000 PHE 45 1.000 14.094 -0.083 2.016 -99.200 -91.000 TRP 55 1.040 23.906 -3.651 -2.064 -99.200 -91.000 TRP6 55 1.020 24.612 -1.506 -1.396 -99.200 -91.000 HIS 79 0.900 -19.841 -6.867 -4.220 -99.200 -91.000 TYR 92 0.840 -18.896 -0.623 -0.239 -99.200 -91.000 HIS 98 0.900 -33.542 -2.433 3.080 -99.200 -91.000 HIS 103 0.900 -19.246 8.611 -5.129 -99.200 -91.000 HIS 116 0.900 -8.551 8.596 2.693 -99.200 -91.000 TRP 117 1.040 -11.869 1.541 2.098 -99.200 -91.000 TRP6 117 1.020 -11.321 -0.067 0.461 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gknA11 GLU 897 HA 0.04 -0.01 0.11 -0.75 4.29 3.67 1gknA11 GLU 897 HB2 0.01 -0.02 0.04 -0.04 2.09 2.07 1gknA11 GLU 897 HB3 0.01 -0.00 0.08 -0.04 1.99 2.04 1gknA11 GLU 897 HG2 0.02 0.01 0.02 -0.04 2.34 2.34 1gknA11 GLU 897 HG3 0.01 -0.01 0.02 -0.04 2.34 2.32 1gknA11 ALA 898 H 0.03 0.13 0.06 -0.55 8.40 8.07 1gknA11 ALA 898 HA 0.02 -0.01 0.42 -0.75 4.34 4.01 1gknA11 ALA 898 HB3 0.02 0.00 0.05 -0.04 1.41 1.45 1gknA11 GLU 899 H 0.02 0.05 0.19 -0.55 8.60 8.32 1gknA11 GLU 899 HA 0.03 0.04 0.42 -0.75 4.29 4.02 1gknA11 GLU 899 HB2 0.02 -0.04 0.17 -0.04 2.09 2.19 1gknA11 GLU 899 HB3 0.02 0.04 0.05 -0.04 1.99 2.06 1gknA11 GLU 899 HG2 -0.00 0.04 0.08 -0.04 2.34 2.41 1gknA11 GLU 899 HG3 0.01 -0.02 0.14 -0.04 2.34 2.44 1gknA11 ALA 900 H 0.13 0.16 0.15 -0.55 8.40 8.30 1gknA11 ALA 900 HA 0.07 0.08 0.43 -0.75 4.34 4.16 1gknA11 ALA 900 HB3 0.05 0.04 -0.01 -0.04 1.41 1.45 1gknA11 HIS 901 H -0.00 0.07 0.10 -0.55 8.41 8.04 1gknA11 HIS 901 HA -0.02 -0.12 0.46 -0.75 4.63 4.20 1gknA11 HIS 901 HB2 0.02 0.23 0.14 -0.04 3.26 3.62 1gknA11 HIS 901 HB3 0.03 0.14 -0.11 -0.04 3.20 3.22 1gknA11 HIS 901 HD2 0.01 0.03 -0.15 -0.04 6.97 6.81 1gknA11 HIS 901 HE1 -0.00 0.08 -0.08 -0.04 7.75 7.70 1gknA11 CYS 902 H -0.01 0.19 0.15 -0.55 8.50 8.28 1gknA11 CYS 902 HA 0.00 0.04 0.55 -0.75 4.58 4.43 1gknA11 CYS 902 HB2 -0.52 0.12 -0.17 -0.04 2.97 2.36 1gknA11 CYS 902 HB3 -0.40 -0.25 -0.08 -0.04 2.97 2.20 1gknA11 GLN 903 H 0.16 0.12 0.16 -0.55 8.47 8.37 1gknA11 GLN 903 HA 0.34 0.06 0.52 -0.75 4.36 4.52 1gknA11 GLN 903 HB2 0.17 -0.11 0.19 -0.04 2.15 2.36 1gknA11 GLN 903 HB3 0.14 0.03 0.12 -0.04 2.02 2.27 1gknA11 GLN 903 HG2 0.13 0.00 0.10 -0.04 2.40 2.60 1gknA11 GLN 903 HG3 0.19 0.08 -0.15 -0.04 2.39 2.47 1gknA11 GLN 903 HE21 0.05 -0.03 0.03 -0.04 6.97 6.97 1gknA11 GLN 903 HE22 0.07 0.00 0.03 -0.04 7.69 7.75 1gknA11 ALA 904 H 0.30 0.07 0.17 -0.55 8.40 8.39 1gknA11 ALA 904 HA 0.20 0.13 0.37 -0.75 4.34 4.29 1gknA11 ALA 904 HB3 0.14 -0.02 0.10 -0.04 1.41 1.60 1gknA11 PRO 905 HA -0.26 0.03 0.37 -0.51 4.44 4.07 1gknA11 PRO 905 HB2 -0.72 -0.03 0.12 -0.04 2.28 1.61 1gknA11 PRO 905 HB3 -2.97 -0.02 0.05 -0.04 2.02 -0.96 1gknA11 PRO 905 HG2 -0.38 0.04 0.02 -0.04 2.03 1.67 1gknA11 PRO 905 HG3 -1.38 -0.01 0.01 -0.04 2.03 0.61 1gknA11 PRO 905 HD2 -0.40 0.09 0.11 -0.04 3.68 3.43 1gknA11 PRO 905 HD3 -0.95 0.20 0.10 -0.04 3.65 2.95 1gknA11 ASP 906 H -0.06 0.53 0.13 -0.55 8.40 8.45 1gknA11 ASP 906 HA -0.15 0.02 0.25 -0.75 4.63 4.01 1gknA11 ASP 906 HB2 -0.12 0.00 -0.00 -0.04 2.71 2.55 1gknA11 ASP 906 HB3 -0.24 0.05 -0.05 -0.04 2.70 2.43 1gknA11 HIS 907 H -0.13 0.12 0.11 -0.55 8.41 7.96 1gknA11 HIS 907 HA 0.08 0.12 0.64 -0.75 4.63 4.71 1gknA11 HIS 907 HB2 -0.06 -0.09 -0.08 -0.04 3.26 2.99 1gknA11 HIS 907 HB3 -0.03 0.04 -0.09 -0.04 3.20 3.07 1gknA11 HIS 907 HD2 -0.01 -0.05 -0.07 -0.04 6.97 6.80 1gknA11 HIS 907 HE1 0.03 -0.04 -0.01 -0.04 7.75 7.70 1gknA11 PHE 908 H 0.43 0.18 0.12 -0.55 8.34 8.52 1gknA11 PHE 908 HA -0.34 0.04 0.71 -0.75 4.62 4.28 1gknA11 PHE 908 HB2 0.02 0.16 0.07 -0.04 3.15 3.36 1gknA11 PHE 908 HB3 -0.13 -0.12 -0.04 -0.04 3.06 2.74 1gknA11 PHE 908 HD2 0.02 -0.01 -0.08 -0.04 7.28 7.18 1gknA11 PHE 908 HE2 -0.33 0.06 -0.09 -0.04 7.38 6.98 1gknA11 PHE 908 HZ -0.24 -0.01 -0.07 -0.04 7.32 6.96 1gknA11 LEU 909 H -0.61 0.06 0.20 -0.55 8.37 7.47 1gknA11 LEU 909 HA -0.11 0.25 0.81 -0.75 4.35 4.54 1gknA11 LEU 909 HB2 -0.29 -0.05 0.10 -0.04 1.64 1.36 1gknA11 LEU 909 HB3 -0.11 0.03 0.03 -0.04 1.64 1.55 1gknA11 LEU 909 HG -0.13 0.00 -0.00 -0.04 1.64 1.47 1gknA11 LEU 909 HD13 -0.09 0.05 -0.19 -0.04 0.93 0.66 1gknA11 LEU 909 HD23 -0.35 0.03 0.11 -0.04 0.89 0.64 1gknA11 PHE 910 H -0.92 0.04 0.11 -0.55 8.34 7.02 1gknA11 PHE 910 HA -0.47 0.15 0.48 -0.75 4.62 4.03 1gknA11 PHE 910 HB2 -0.89 0.04 0.08 -0.04 3.15 2.33 1gknA11 PHE 910 HB3 -0.41 -0.00 0.05 -0.04 3.06 2.65 1gknA11 PHE 910 HD2 0.05 0.04 -0.30 -0.04 7.28 7.03 1gknA11 PHE 910 HE2 0.16 0.01 -0.05 -0.04 7.38 7.46 1gknA11 PHE 910 HZ -0.12 0.02 -0.04 -0.04 7.32 7.14 1gknA11 ALA 911 H 0.04 0.03 -1.13 -0.55 8.40 6.80 1gknA11 ALA 911 HA 0.07 0.26 0.46 -0.75 4.34 4.38 1gknA11 ALA 911 HB3 0.35 -0.02 -0.44 -0.04 1.41 1.26 1gknA11 LYS 912 H -0.02 0.66 0.10 -0.55 8.42 8.60 1gknA11 LYS 912 HA -0.01 0.12 0.80 -0.75 4.32 4.48 1gknA11 LYS 912 HB2 -0.07 0.04 0.13 -0.04 1.87 1.93 1gknA11 LYS 912 HB3 -0.08 0.01 0.06 -0.04 1.79 1.75 1gknA11 LYS 912 HG2 -0.04 0.02 -0.06 -0.04 1.46 1.34 1gknA11 LYS 912 HG3 -0.03 -0.01 -0.10 -0.04 1.46 1.28 1gknA11 LYS 912 HD2 -0.04 0.02 -0.00 -0.04 1.69 1.63 1gknA11 LYS 912 HD3 -0.04 -0.01 0.00 -0.04 1.68 1.58 1gknA11 LYS 912 HE2 -0.02 0.00 -0.02 -0.04 2.99 2.91 1gknA11 LYS 912 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1gknA11 LEU 913 H -0.14 0.11 0.16 -0.55 8.37 7.96 1gknA11 LEU 913 HA -1.26 0.05 0.37 -0.75 4.35 2.76 1gknA11 LEU 913 HB2 -0.35 0.01 0.14 -0.04 1.64 1.39 1gknA11 LEU 913 HB3 -0.23 -0.01 0.04 -0.04 1.64 1.40 1gknA11 LEU 913 HG -0.32 0.04 -0.16 -0.04 1.64 1.17 1gknA11 LEU 913 HD13 -0.81 -0.01 0.07 -0.04 0.93 0.14 1gknA11 LEU 913 HD23 -0.10 -0.01 -0.02 -0.04 0.89 0.72 1gknA11 LYS 914 H -0.55 0.18 0.28 -0.55 8.42 7.78 1gknA11 LYS 914 HA -0.18 0.14 0.74 -0.75 4.32 4.27 1gknA11 LYS 914 HB2 -0.24 0.02 -0.21 -0.04 1.87 1.39 1gknA11 LYS 914 HB3 -0.14 -0.05 -0.07 -0.04 1.79 1.49 1gknA11 LYS 914 HG2 -0.25 0.11 -0.48 -0.04 1.46 0.80 1gknA11 LYS 914 HG3 -0.18 -0.05 -0.27 -0.04 1.46 0.93 1gknA11 LYS 914 HD2 -0.13 0.11 0.17 -0.04 1.69 1.80 1gknA11 LYS 914 HD3 -0.12 -0.02 0.00 -0.04 1.68 1.51 1gknA11 LYS 914 HE2 -0.09 -0.02 -0.04 -0.04 2.99 2.80 1gknA11 LYS 914 HE3 -0.09 -0.03 -0.01 -0.04 2.99 2.81 1gknA11 THR 915 H -0.26 0.29 0.29 -0.55 8.28 8.06 1gknA11 THR 915 HA -0.06 0.06 0.54 -0.75 4.39 4.17 1gknA11 THR 915 HB -0.09 -0.12 0.28 -0.04 4.32 4.35 1gknA11 THR 915 HG23 0.06 0.07 -0.13 -0.04 1.22 1.18 1gknA11 GLN 916 H -0.01 0.09 0.19 -0.55 8.47 8.20 1gknA11 GLN 916 HA -0.01 0.04 0.43 -0.75 4.36 4.06 1gknA11 GLN 916 HB2 0.01 0.05 0.01 -0.04 2.15 2.18 1gknA11 GLN 916 HB3 -0.01 0.02 0.13 -0.04 2.02 2.13 1gknA11 GLN 916 HG2 0.01 -0.04 0.16 -0.04 2.40 2.49 1gknA11 GLN 916 HG3 0.04 0.00 0.05 -0.04 2.39 2.44 1gknA11 GLN 916 HE21 0.02 -0.00 -0.05 -0.04 6.97 6.90 1gknA11 GLN 916 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 1gknA11 THR 917 H 0.05 0.10 0.20 -0.55 8.28 8.08 1gknA11 THR 917 HA 0.37 0.09 0.56 -0.75 4.39 4.66 1gknA11 THR 917 HB 0.62 0.12 -0.05 -0.04 4.32 4.97 1gknA11 THR 917 HG23 0.13 0.04 -0.01 -0.04 1.22 1.34 1gknA11 THR 918 H 0.08 0.17 0.04 -0.55 8.28 8.03 1gknA11 THR 918 HA -0.07 0.08 0.64 -0.75 4.39 4.28 1gknA11 THR 918 HB -0.08 -0.01 0.10 -0.04 4.32 4.28 1gknA11 THR 918 HG23 0.05 0.01 -0.02 -0.04 1.22 1.22 1gknA11 ALA 919 H -0.12 0.29 -0.03 -0.55 8.40 8.00 1gknA11 ALA 919 HA -0.09 0.01 0.26 -0.75 4.34 3.76 1gknA11 ALA 919 HB3 -0.12 0.02 0.02 -0.04 1.41 1.29 1gknA11 SER 920 H -0.09 0.05 0.14 -0.55 8.46 8.02 1gknA11 SER 920 HA 0.07 0.14 0.60 -0.75 4.49 4.54 1gknA11 SER 920 HB2 0.06 -0.01 0.05 -0.04 3.95 4.01 1gknA11 SER 920 HB3 0.02 0.00 0.08 -0.04 3.93 3.98 1gknA11 ASP 921 H -0.08 -0.02 0.07 -0.55 8.40 7.83 1gknA11 ASP 921 HA 0.15 0.07 0.58 -0.75 4.63 4.68 1gknA11 ASP 921 HB2 -0.00 -0.04 0.04 -0.04 2.71 2.66 1gknA11 ASP 921 HB3 -0.03 -0.03 0.10 -0.04 2.70 2.70 1gknA11 PHE 922 H 0.44 0.45 0.13 -0.55 8.34 8.81 1gknA11 PHE 922 HA 0.14 0.22 0.82 -0.75 4.62 5.04 1gknA11 PHE 922 HB2 0.29 0.32 0.07 -0.04 3.15 3.79 1gknA11 PHE 922 HB3 0.25 -0.07 -0.07 -0.04 3.06 3.13 1gknA11 PHE 922 HD2 0.30 -0.00 -0.19 -0.04 7.28 7.35 1gknA11 PHE 922 HE2 0.13 -0.12 -0.02 -0.04 7.38 7.32 1gknA11 PHE 922 HZ 0.08 -0.05 -0.09 -0.04 7.32 7.22 1gknA11 PRO 923 HA 0.01 -0.02 0.51 -0.51 4.44 4.43 1gknA11 PRO 923 HB2 0.01 0.11 0.01 -0.04 2.28 2.37 1gknA11 PRO 923 HB3 0.05 0.03 0.09 -0.04 2.02 2.15 1gknA11 PRO 923 HG2 0.09 -0.03 0.12 -0.04 2.03 2.17 1gknA11 PRO 923 HG3 0.06 0.05 0.09 -0.04 2.03 2.19 1gknA11 PRO 923 HD2 0.22 0.06 0.23 -0.04 3.68 4.15 1gknA11 PRO 923 HD3 0.06 0.27 0.23 -0.04 3.65 4.17 1gknA11 ILE 924 H -0.17 0.07 0.22 -0.55 8.25 7.83 1gknA11 ILE 924 HA -0.21 -0.04 0.37 -0.75 4.18 3.54 1gknA11 ILE 924 HB -0.14 0.06 0.05 -0.04 1.89 1.81 1gknA11 ILE 924 HG12 -0.17 -0.09 0.02 -0.04 1.49 1.20 1gknA11 ILE 924 HG13 -0.21 -0.03 0.20 -0.04 1.21 1.13 1gknA11 ILE 924 HG23 -0.14 -0.01 -0.44 -0.04 0.93 0.31 1gknA11 ILE 924 HD13 -0.13 0.02 0.08 -0.04 0.88 0.81 1gknA11 GLY 925 H -0.16 0.25 0.21 -0.55 8.43 8.17 1gknA11 GLY 925 HA2 -0.04 0.13 0.77 -0.51 4.01 4.36 1gknA11 GLY 925 HA3 -0.05 0.10 0.42 -0.51 4.01 3.97 1gknA11 THR 926 H -0.03 0.37 -0.49 -0.55 8.28 7.58 1gknA11 THR 926 HA 0.08 -0.00 0.38 -0.75 4.39 4.09 1gknA11 THR 926 HB 0.13 0.06 0.09 -0.04 4.32 4.56 1gknA11 THR 926 HG23 0.31 -0.02 -0.19 -0.04 1.22 1.28 1gknA11 SER 927 H 0.12 0.13 0.21 -0.55 8.46 8.37 1gknA11 SER 927 HA 0.26 0.17 0.96 -0.75 4.49 5.12 1gknA11 SER 927 HB2 0.12 0.10 -0.03 -0.04 3.95 4.10 1gknA11 SER 927 HB3 0.10 0.03 0.07 -0.04 3.93 4.08 1gknA11 LEU 928 H 0.41 0.29 -0.02 -0.55 8.37 8.51 1gknA11 LEU 928 HA 0.08 0.13 0.87 -0.75 4.35 4.67 1gknA11 LEU 928 HB2 -0.02 0.02 -0.07 -0.04 1.64 1.53 1gknA11 LEU 928 HB3 -0.05 -0.07 0.04 -0.04 1.64 1.52 1gknA11 LEU 928 HG -0.24 -0.00 -0.05 -0.04 1.64 1.31 1gknA11 LEU 928 HD13 0.10 -0.02 -0.17 -0.04 0.93 0.80 1gknA11 LEU 928 HD23 -0.43 -0.00 -0.06 -0.04 0.89 0.36 1gknA11 LYS 929 H -0.06 0.11 0.21 -0.55 8.42 8.13 1gknA11 LYS 929 HA -0.03 0.19 0.83 -0.75 4.32 4.56 1gknA11 LYS 929 HB2 -0.04 0.05 0.03 -0.04 1.87 1.87 1gknA11 LYS 929 HB3 -0.11 -0.15 0.10 -0.04 1.79 1.59 1gknA11 LYS 929 HG2 -0.17 -0.04 -0.32 -0.04 1.46 0.90 1gknA11 LYS 929 HG3 -0.10 0.28 0.00 -0.04 1.46 1.61 1gknA11 LYS 929 HD2 -0.08 -0.07 -0.09 -0.04 1.69 1.41 1gknA11 LYS 929 HD3 -0.07 0.03 -0.09 -0.04 1.68 1.51 1gknA11 LYS 929 HE2 -0.03 -0.05 -0.04 -0.04 2.99 2.83 1gknA11 LYS 929 HE3 -0.03 -0.03 -0.04 -0.04 2.99 2.85 1gknA11 TYR 930 H -0.30 0.60 0.14 -0.55 8.29 8.18 1gknA11 TYR 930 HA -0.36 0.16 0.69 -0.75 4.56 4.30 1gknA11 TYR 930 HB2 -1.32 -0.04 -0.17 -0.04 3.06 1.48 1gknA11 TYR 930 HB3 -0.65 0.01 -0.41 -0.04 2.98 1.89 1gknA11 TYR 930 HD2 -0.36 0.06 -0.56 -0.04 7.15 6.24 1gknA11 TYR 930 HE2 -0.28 -0.04 -0.10 -0.04 6.85 6.40 1gknA11 GLU 931 H -0.22 0.79 0.10 -0.55 8.60 8.73 1gknA11 GLU 931 HA -0.18 0.03 0.80 -0.75 4.29 4.18 1gknA11 GLU 931 HB2 -0.08 0.06 0.04 -0.04 2.09 2.07 1gknA11 GLU 931 HB3 -0.12 -0.04 0.03 -0.04 1.99 1.82 1gknA11 GLU 931 HG2 -0.13 0.36 0.15 -0.04 2.34 2.68 1gknA11 GLU 931 HG3 -0.08 -0.13 0.12 -0.04 2.34 2.21 1gknA11 CYS 932 H -0.09 0.08 0.12 -0.55 8.50 8.06 1gknA11 CYS 932 HA 0.04 0.11 0.44 -0.75 4.58 4.42 1gknA11 CYS 932 HB2 0.04 0.07 -0.10 -0.04 2.97 2.93 1gknA11 CYS 932 HB3 0.05 0.03 -0.07 -0.04 2.97 2.94 1gknA11 ARG 933 H -0.10 0.37 0.16 -0.55 8.46 8.35 1gknA11 ARG 933 HA 0.02 0.15 0.55 -0.75 4.34 4.31 1gknA11 ARG 933 HB2 -0.03 -0.04 -0.01 -0.04 1.90 1.78 1gknA11 ARG 933 HB3 0.11 -0.08 0.01 -0.04 1.80 1.80 1gknA11 ARG 933 HG2 -0.02 0.01 -0.14 -0.04 1.67 1.48 1gknA11 ARG 933 HG3 -0.11 0.09 -0.53 -0.04 1.67 1.07 1gknA11 ARG 933 HD2 -0.05 0.54 0.13 -0.04 3.22 3.81 1gknA11 ARG 933 HD3 -0.12 -0.11 -0.01 -0.04 3.22 2.94 1gknA11 PRO 934 HA 0.04 0.16 0.36 -0.51 4.44 4.50 1gknA11 PRO 934 HB2 0.03 -0.03 0.04 -0.04 2.28 2.27 1gknA11 PRO 934 HB3 0.01 0.03 0.08 -0.04 2.02 2.10 1gknA11 PRO 934 HG2 0.02 0.01 0.09 -0.04 2.03 2.11 1gknA11 PRO 934 HG3 0.01 0.09 0.10 -0.04 2.03 2.20 1gknA11 PRO 934 HD2 0.05 0.05 0.19 -0.04 3.68 3.93 1gknA11 PRO 934 HD3 0.02 0.24 0.23 -0.04 3.65 4.11 1gknA11 GLU 935 H 0.13 0.11 -0.28 -0.55 8.60 8.01 1gknA11 GLU 935 HA -0.05 0.05 0.35 -0.75 4.29 3.88 1gknA11 GLU 935 HB2 0.12 -0.00 0.03 -0.04 2.09 2.20 1gknA11 GLU 935 HB3 -0.13 0.07 0.18 -0.04 1.99 2.06 1gknA11 GLU 935 HG2 -0.04 -0.02 -0.06 -0.04 2.34 2.19 1gknA11 GLU 935 HG3 0.03 -0.05 -0.00 -0.04 2.34 2.28 1gknA11 TYR 936 H 0.14 0.49 -1.22 -0.55 8.29 7.15 1gknA11 TYR 936 HA -0.21 -0.08 0.92 -0.75 4.56 4.44 1gknA11 TYR 936 HB2 -0.04 0.20 -0.01 -0.04 3.06 3.17 1gknA11 TYR 936 HB3 -0.19 -0.01 -0.10 -0.04 2.98 2.65 1gknA11 TYR 936 HD2 -0.11 -0.13 -0.62 -0.04 7.15 6.25 1gknA11 TYR 936 HE2 0.03 -0.04 -0.08 -0.04 6.85 6.73 1gknA11 TYR 937 H -0.58 0.34 0.20 -0.55 8.29 7.70 1gknA11 TYR 937 HA 0.03 0.20 0.84 -0.75 4.56 4.87 1gknA11 TYR 937 HB2 -0.00 -0.00 0.05 -0.04 3.06 3.06 1gknA11 TYR 937 HB3 -0.02 -0.02 0.08 -0.04 2.98 2.98 1gknA11 TYR 937 HD2 -0.03 -0.08 -0.01 -0.04 7.15 6.98 1gknA11 TYR 937 HE2 -0.04 0.03 -0.04 -0.04 6.85 6.76 1gknA11 GLY 938 H 0.14 0.18 0.14 -0.55 8.43 8.34 1gknA11 GLY 938 HA2 0.11 0.12 0.84 -0.51 4.01 4.58 1gknA11 GLY 938 HA3 0.12 -0.06 0.37 -0.51 4.01 3.92 1gknA11 ARG 939 H 0.07 0.04 0.12 -0.55 8.46 8.14 1gknA11 ARG 939 HA 0.04 0.12 0.50 -0.75 4.34 4.24 1gknA11 ARG 939 HB2 0.03 0.09 0.13 -0.04 1.90 2.11 1gknA11 ARG 939 HB3 0.04 -0.06 0.12 -0.04 1.80 1.86 1gknA11 ARG 939 HG2 0.06 -0.11 0.05 -0.04 1.67 1.62 1gknA11 ARG 939 HG3 0.07 0.11 -0.33 -0.04 1.67 1.47 1gknA11 ARG 939 HD2 0.04 -0.00 -0.02 -0.04 3.22 3.20 1gknA11 ARG 939 HD3 0.03 0.06 -0.01 -0.04 3.22 3.26 1gknA11 PRO 940 HA -0.08 -0.07 0.58 -0.51 4.44 4.36 1gknA11 PRO 940 HB2 -0.10 0.11 0.03 -0.04 2.28 2.28 1gknA11 PRO 940 HB3 -0.08 -0.05 0.18 -0.04 2.02 2.02 1gknA11 PRO 940 HG2 -0.02 0.02 0.15 -0.04 2.03 2.15 1gknA11 PRO 940 HG3 -0.03 0.02 0.11 -0.04 2.03 2.09 1gknA11 PRO 940 HD2 0.01 0.04 0.23 -0.04 3.68 3.92 1gknA11 PRO 940 HD3 0.00 0.15 0.22 -0.04 3.65 3.98 1gknA11 PHE 941 H -0.23 0.12 0.23 -0.55 8.34 7.91 1gknA11 PHE 941 HA 0.01 0.16 0.66 -0.75 4.62 4.69 1gknA11 PHE 941 HB2 -0.00 -0.08 0.17 -0.04 3.15 3.20 1gknA11 PHE 941 HB3 -0.01 0.04 0.07 -0.04 3.06 3.12 1gknA11 PHE 941 HD2 -0.06 0.00 -0.12 -0.04 7.28 7.07 1gknA11 PHE 941 HE2 -0.40 -0.00 -0.17 -0.04 7.38 6.77 1gknA11 PHE 941 HZ -0.10 -0.08 -0.20 -0.04 7.32 6.90 1gknA11 SER 942 H 0.41 0.22 0.12 -0.55 8.46 8.67 1gknA11 SER 942 HA 0.11 0.02 0.61 -0.75 4.49 4.47 1gknA11 SER 942 HB2 0.09 0.04 -0.27 -0.04 3.95 3.77 1gknA11 SER 942 HB3 0.02 0.11 -0.05 -0.04 3.93 3.96 1gknA11 ILE 943 H 0.17 0.54 0.27 -0.55 8.25 8.68 1gknA11 ILE 943 HA 0.23 0.22 0.65 -0.75 4.18 4.52 1gknA11 ILE 943 HB 0.64 -0.12 0.12 -0.04 1.89 2.49 1gknA11 ILE 943 HG12 -0.05 0.10 0.13 -0.04 1.49 1.63 1gknA11 ILE 943 HG13 0.11 -0.14 0.02 -0.04 1.21 1.15 1gknA11 ILE 943 HG23 0.17 0.03 -0.02 -0.04 0.93 1.08 1gknA11 ILE 943 HD13 -0.85 -0.01 -0.02 -0.04 0.88 -0.04 1gknA11 THR 944 H 0.36 0.21 -0.08 -0.55 8.28 8.22 1gknA11 THR 944 HA 0.21 0.23 0.59 -0.75 4.39 4.66 1gknA11 THR 944 HB 0.10 -0.03 -0.21 -0.04 4.32 4.13 1gknA11 THR 944 HG23 -0.00 -0.00 -0.35 -0.04 1.22 0.82 1gknA11 CYS 945 H -0.31 0.59 0.01 -0.55 8.50 8.24 1gknA11 CYS 945 HA -0.56 0.25 0.57 -0.75 4.58 4.09 1gknA11 CYS 945 HB2 -0.35 -0.24 0.25 -0.04 2.97 2.59 1gknA11 CYS 945 HB3 -0.45 -0.10 0.02 -0.04 2.97 2.40 1gknA11 LEU 946 H -0.18 0.34 0.39 -0.55 8.37 8.37 1gknA11 LEU 946 HA -0.07 0.25 0.72 -0.75 4.35 4.49 1gknA11 LEU 946 HB2 -0.06 -0.19 0.23 -0.04 1.64 1.57 1gknA11 LEU 946 HB3 -0.04 0.05 0.05 -0.04 1.64 1.65 1gknA11 LEU 946 HG -0.04 0.21 0.10 -0.04 1.64 1.86 1gknA11 LEU 946 HD13 -0.00 -0.00 0.03 -0.04 0.93 0.92 1gknA11 LEU 946 HD23 -0.02 0.02 -0.12 -0.04 0.89 0.73 1gknA11 ASP 947 H -0.11 -0.08 0.15 -0.55 8.40 7.81 1gknA11 ASP 947 HA -0.09 0.09 0.38 -0.75 4.63 4.25 1gknA11 ASP 947 HB2 -0.05 0.42 0.29 -0.04 2.71 3.32 1gknA11 ASP 947 HB3 -0.05 -0.08 -0.15 -0.04 2.70 2.38 1gknA11 ASN 948 H -0.06 0.12 0.12 -0.55 8.53 8.17 1gknA11 ASN 948 HA -0.03 0.24 0.58 -0.75 4.76 4.80 1gknA11 ASN 948 HB2 -0.03 -0.05 0.12 -0.04 2.88 2.88 1gknA11 ASN 948 HB3 -0.02 0.09 0.18 -0.04 2.79 2.99 1gknA11 ASN 948 HD21 -0.02 -0.03 0.03 -0.04 7.03 6.96 1gknA11 ASN 948 HD22 -0.02 0.06 -0.01 -0.04 7.74 7.73 1gknA11 LEU 949 H -0.08 0.17 -1.07 -0.55 8.37 6.85 1gknA11 LEU 949 HA -0.13 -0.04 0.12 -0.75 4.35 3.55 1gknA11 LEU 949 HB2 -0.01 0.10 -0.37 -0.04 1.64 1.31 1gknA11 LEU 949 HB3 0.00 0.00 0.18 -0.04 1.64 1.78 1gknA11 LEU 949 HG 0.01 0.25 -0.70 -0.04 1.64 1.17 1gknA11 LEU 949 HD13 -0.03 -0.10 -0.06 -0.04 0.93 0.70 1gknA11 LEU 949 HD23 0.04 0.00 -0.10 -0.04 0.89 0.78 1gknA11 VAL 950 H -0.16 -0.11 -0.13 -0.55 8.24 7.29 1gknA11 VAL 950 HA -0.01 0.27 0.83 -0.75 4.13 4.48 1gknA11 VAL 950 HB 0.03 -0.07 0.01 -0.04 2.12 2.06 1gknA11 VAL 950 HG13 0.01 0.13 -0.18 -0.04 0.97 0.89 1gknA11 VAL 950 HG23 -0.04 -0.05 -0.05 -0.04 0.95 0.77 1gknA11 TRP 951 H 0.25 0.25 0.06 -0.55 7.97 7.97 1gknA11 TRP 951 HA 0.02 0.22 0.39 -0.75 4.62 4.49 1gknA11 TRP 951 HB2 0.04 0.03 0.11 -0.04 3.23 3.36 1gknA11 TRP 951 HB3 0.05 -0.02 0.14 -0.04 3.23 3.35 1gknA11 TRP 951 HD1 -0.01 -0.01 -0.08 -0.04 7.22 7.09 1gknA11 TRP 951 HE1 -0.08 0.43 -0.25 -0.04 10.20 10.26 1gknA11 TRP 951 HE3 0.02 -0.16 -0.24 -0.04 7.59 7.17 1gknA11 TRP 951 HZ2 -0.65 0.17 -0.15 -0.04 7.44 6.77 1gknA11 TRP 951 HZ3 0.01 -0.01 -0.18 -0.04 7.13 6.91 1gknA11 TRP 951 HH2 -0.16 0.01 -0.16 -0.04 7.19 6.84 1gknA11 SER 952 H 0.03 0.19 -0.62 -0.55 8.46 7.51 1gknA11 SER 952 HA 0.04 -0.03 0.23 -0.75 4.49 3.97 1gknA11 SER 952 HB2 0.05 0.07 0.01 -0.04 3.95 4.04 1gknA11 SER 952 HB3 0.11 0.06 -0.11 -0.04 3.93 3.95 1gknA11 SER 953 H 0.11 -0.18 -0.61 -0.55 8.46 7.23 1gknA11 SER 953 HA 0.07 -0.02 0.26 -0.75 4.49 4.05 1gknA11 SER 953 HB2 0.03 0.07 -0.13 -0.04 3.95 3.88 1gknA11 SER 953 HB3 0.02 0.06 -0.03 -0.04 3.93 3.94 1gknA11 PRO 954 HA -0.02 0.07 0.31 -0.51 4.44 4.29 1gknA11 PRO 954 HB2 -0.00 -0.02 -0.01 -0.04 2.28 2.21 1gknA11 PRO 954 HB3 -0.08 0.03 -0.01 -0.04 2.02 1.92 1gknA11 PRO 954 HG2 0.13 -0.00 0.01 -0.04 2.03 2.12 1gknA11 PRO 954 HG3 0.23 0.06 0.00 -0.04 2.03 2.28 1gknA11 PRO 954 HD2 0.04 0.05 0.11 -0.04 3.68 3.84 1gknA11 PRO 954 HD3 0.15 0.07 0.05 -0.04 3.65 3.88 1gknA11 LYS 955 H -0.08 0.26 0.12 -0.55 8.42 8.16 1gknA11 LYS 955 HA -0.07 -0.00 0.56 -0.75 4.32 4.05 1gknA11 LYS 955 HB2 -0.02 0.13 -0.04 -0.04 1.87 1.90 1gknA11 LYS 955 HB3 -0.02 -0.05 -0.05 -0.04 1.79 1.63 1gknA11 LYS 955 HG2 -0.02 -0.11 0.10 -0.04 1.46 1.38 1gknA11 LYS 955 HG3 -0.02 0.29 -0.14 -0.04 1.46 1.55 1gknA11 LYS 955 HD2 -0.00 0.07 -0.06 -0.04 1.69 1.65 1gknA11 LYS 955 HD3 -0.01 -0.06 -0.02 -0.04 1.68 1.55 1gknA11 LYS 955 HE2 -0.00 0.02 -0.05 -0.04 2.99 2.91 1gknA11 LYS 955 HE3 -0.00 -0.04 -0.03 -0.04 2.99 2.88 1gknA11 ASP 956 H -0.08 0.12 0.08 -0.55 8.40 7.98 1gknA11 ASP 956 HA -0.05 -0.02 0.35 -0.75 4.63 4.16 1gknA11 ASP 956 HB2 -0.02 -0.04 -0.06 -0.04 2.71 2.55 1gknA11 ASP 956 HB3 -0.02 0.23 0.14 -0.04 2.70 3.01 1gknA11 VAL 957 H -0.17 0.13 -0.14 -0.55 8.24 7.50 1gknA11 VAL 957 HA -0.04 0.16 0.66 -0.75 4.13 4.16 1gknA11 VAL 957 HB -0.72 -0.02 0.09 -0.04 2.12 1.43 1gknA11 VAL 957 HG13 -0.17 0.08 -0.33 -0.04 0.97 0.51 1gknA11 VAL 957 HG23 -0.68 -0.01 -0.13 -0.04 0.95 0.09 1gknA11 CYS 958 H -0.01 0.05 -0.04 -0.55 8.50 7.95 1gknA11 CYS 958 HA 0.00 0.32 0.52 -0.75 4.58 4.67 1gknA11 CYS 958 HB2 -0.04 0.23 0.24 -0.04 2.97 3.35 1gknA11 CYS 958 HB3 -0.01 -0.00 -0.12 -0.04 2.97 2.79 1gknA11 LYS 959 H -0.42 0.44 0.25 -0.55 8.42 8.14 1gknA11 LYS 959 HA -0.17 0.16 0.74 -0.75 4.32 4.29 1gknA11 LYS 959 HB2 -0.35 0.02 -0.02 -0.04 1.87 1.47 1gknA11 LYS 959 HB3 -0.13 -0.03 0.11 -0.04 1.79 1.70 1gknA11 LYS 959 HG2 -0.11 0.08 -0.09 -0.04 1.46 1.30 1gknA11 LYS 959 HG3 -0.04 -0.13 -0.56 -0.04 1.46 0.70 1gknA11 LYS 959 HD2 0.18 0.01 -0.06 -0.04 1.69 1.78 1gknA11 LYS 959 HD3 0.04 0.01 -0.02 -0.04 1.68 1.67 1gknA11 LYS 959 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1gknA11 LYS 959 HE3 0.02 -0.05 -0.06 -0.04 2.99 2.86 1gknA11 ARG 960 H -0.14 0.09 0.14 -0.55 8.46 8.01 1gknA11 ARG 960 HA -1.13 0.10 0.52 -0.75 4.34 3.07 1gknA11 ARG 960 HB2 -0.12 -0.06 0.19 -0.04 1.90 1.87 1gknA11 ARG 960 HB3 -0.17 -0.01 0.11 -0.04 1.80 1.69 1gknA11 ARG 960 HG2 -0.45 -0.00 0.09 -0.04 1.67 1.26 1gknA11 ARG 960 HG3 -0.14 -0.06 0.03 -0.04 1.67 1.45 1gknA11 ARG 960 HD2 -0.21 -0.01 -0.07 -0.04 3.22 2.90 1gknA11 ARG 960 HD3 -0.49 0.12 0.14 -0.04 3.22 2.95 1gknA11 LYS 961 H -0.64 0.57 0.52 -0.55 8.42 8.33 1gknA11 LYS 961 HA 0.09 -0.02 0.40 -0.75 4.32 4.03 1gknA11 LYS 961 HB2 -0.15 0.02 -0.60 -0.04 1.87 1.11 1gknA11 LYS 961 HB3 -0.17 -0.02 -0.05 -0.04 1.79 1.50 1gknA11 LYS 961 HG2 -0.06 0.01 -0.12 -0.04 1.46 1.25 1gknA11 LYS 961 HG3 -0.02 -0.07 -0.10 -0.04 1.46 1.23 1gknA11 LYS 961 HD2 0.36 -0.04 0.01 -0.04 1.69 1.97 1gknA11 LYS 961 HD3 0.08 0.17 -0.25 -0.04 1.68 1.65 1gknA11 LYS 961 HE2 0.01 -0.14 0.00 -0.04 2.99 2.82 1gknA11 LYS 961 HE3 0.04 0.04 0.01 -0.04 2.99 3.04 1gknA11 SER 962 H 0.13 0.18 0.14 -0.55 8.46 8.36 1gknA11 SER 962 HA -0.10 0.01 0.80 -0.75 4.49 4.44 1gknA11 SER 962 HB2 -0.01 0.05 -0.13 -0.04 3.95 3.83 1gknA11 SER 962 HB3 0.02 0.08 -0.18 -0.04 3.93 3.80 1gknA11 CYS 963 H -0.27 0.31 0.12 -0.55 8.50 8.11 1gknA11 CYS 963 HA -0.17 0.09 0.56 -0.75 4.58 4.30 1gknA11 CYS 963 HB2 -0.77 0.08 -0.11 -0.04 2.97 2.13 1gknA11 CYS 963 HB3 -0.60 -0.05 -0.17 -0.04 2.97 2.11 1gknA11 LYS 964 H 0.00 0.11 0.13 -0.55 8.42 8.11 1gknA11 LYS 964 HA 0.08 0.02 0.42 -0.75 4.32 4.08 1gknA11 LYS 964 HB2 0.09 -0.03 0.11 -0.04 1.87 2.01 1gknA11 LYS 964 HB3 0.09 0.10 -0.03 -0.04 1.79 1.91 1gknA11 LYS 964 HG2 0.01 0.00 0.07 -0.04 1.46 1.50 1gknA11 LYS 964 HG3 0.02 0.00 0.04 -0.04 1.46 1.49 1gknA11 LYS 964 HD2 0.03 -0.00 0.00 -0.04 1.69 1.67 1gknA11 LYS 964 HD3 -0.00 -0.00 0.01 -0.04 1.68 1.64 1gknA11 LYS 964 HE2 0.02 -0.00 0.01 -0.04 2.99 2.99 1gknA11 LYS 964 HE3 0.05 0.05 0.04 -0.04 2.99 3.09 1gknA11 THR 965 H 0.14 0.05 0.14 -0.55 8.28 8.06 1gknA11 THR 965 HA 0.30 0.06 0.34 -0.75 4.39 4.33 1gknA11 THR 965 HB 0.07 -0.04 0.08 -0.04 4.32 4.39 1gknA11 THR 965 HG23 0.00 0.04 -0.14 -0.04 1.22 1.08 1gknA11 PRO 966 HA 0.08 0.08 0.40 -0.51 4.44 4.49 1gknA11 PRO 966 HB2 -0.02 0.09 -0.05 -0.04 2.28 2.26 1gknA11 PRO 966 HB3 -0.20 0.00 0.09 -0.04 2.02 1.87 1gknA11 PRO 966 HG2 -0.31 -0.02 0.04 -0.04 2.03 1.69 1gknA11 PRO 966 HG3 -0.76 0.01 0.01 -0.04 2.03 1.24 1gknA11 PRO 966 HD2 -0.11 -0.01 0.15 -0.04 3.68 3.67 1gknA11 PRO 966 HD3 -0.07 0.17 0.12 -0.04 3.65 3.83 1gknA11 PRO 967 HA 0.02 -0.02 0.36 -0.51 4.44 4.29 1gknA11 PRO 967 HB2 0.02 0.03 -0.03 -0.04 2.28 2.25 1gknA11 PRO 967 HB3 0.02 0.01 0.07 -0.04 2.02 2.07 1gknA11 PRO 967 HG2 0.03 -0.00 0.06 -0.04 2.03 2.08 1gknA11 PRO 967 HG3 0.04 0.04 0.09 -0.04 2.03 2.15 1gknA11 PRO 967 HD2 0.04 0.05 0.17 -0.04 3.68 3.91 1gknA11 PRO 967 HD3 0.07 0.21 0.22 -0.04 3.65 4.11 1gknA11 ASP 968 H 0.00 0.03 0.18 -0.55 8.40 8.07 1gknA11 ASP 968 HA 0.01 -0.01 0.40 -0.75 4.63 4.28 1gknA11 ASP 968 HB2 -0.00 0.20 0.10 -0.04 2.71 2.96 1gknA11 ASP 968 HB3 -0.01 -0.08 0.21 -0.04 2.70 2.78 1gknA11 PRO 969 HA -0.00 0.07 0.31 -0.51 4.44 4.31 1gknA11 PRO 969 HB2 -0.00 -0.19 0.08 -0.04 2.28 2.13 1gknA11 PRO 969 HB3 -0.02 0.03 0.14 -0.04 2.02 2.13 1gknA11 PRO 969 HG2 0.05 0.06 -0.04 -0.04 2.03 2.06 1gknA11 PRO 969 HG3 0.02 0.10 -0.00 -0.04 2.03 2.10 1gknA11 PRO 969 HD2 0.06 -0.04 -0.10 -0.04 3.68 3.56 1gknA11 PRO 969 HD3 0.08 0.20 0.13 -0.04 3.65 4.02 1gknA11 VAL 970 H -0.02 0.01 0.10 -0.55 8.24 7.78 1gknA11 VAL 970 HA -0.03 0.12 0.35 -0.75 4.13 3.81 1gknA11 VAL 970 HB -0.05 -0.06 0.21 -0.04 2.12 2.17 1gknA11 VAL 970 HG13 -0.05 -0.00 0.11 -0.04 0.97 0.98 1gknA11 VAL 970 HG23 -0.01 -0.04 0.15 -0.04 0.95 1.01 1gknA11 ASN 971 H -0.16 0.12 0.05 -0.55 8.53 7.99 1gknA11 ASN 971 HA -0.11 0.17 0.49 -0.75 4.76 4.56 1gknA11 ASN 971 HB2 -0.60 -0.05 0.15 -0.04 2.88 2.33 1gknA11 ASN 971 HB3 -0.26 0.02 0.14 -0.04 2.79 2.65 1gknA11 ASN 971 HD21 -0.09 0.00 -0.01 -0.04 7.03 6.89 1gknA11 ASN 971 HD22 -0.11 0.07 0.00 -0.04 7.74 7.66 1gknA11 GLY 972 H -0.04 0.84 0.07 -0.55 8.43 8.76 1gknA11 GLY 972 HA2 0.01 -0.08 0.14 -0.51 4.01 3.57 1gknA11 GLY 972 HA3 -0.01 0.06 0.53 -0.51 4.01 4.09 1gknA11 MET 973 H 0.06 0.20 0.04 -0.55 8.47 8.23 1gknA11 MET 973 HA 0.01 0.04 0.42 -0.75 4.52 4.23 1gknA11 MET 973 HB2 -0.01 0.02 0.07 -0.04 2.15 2.19 1gknA11 MET 973 HB3 -0.00 0.26 0.07 -0.04 2.03 2.31 1gknA11 MET 973 HG2 0.03 -0.02 -0.20 -0.04 2.63 2.41 1gknA11 MET 973 HG3 -0.01 -0.01 -0.12 -0.04 2.56 2.37 1gknA11 MET 973 HE3 -0.04 -0.03 -0.08 -0.04 2.10 1.91 1gknA11 VAL 974 H -0.11 0.19 0.13 -0.55 8.24 7.90 1gknA11 VAL 974 HA -0.45 0.16 0.86 -0.75 4.13 3.95 1gknA11 VAL 974 HB -1.03 0.01 -0.05 -0.04 2.12 1.01 1gknA11 VAL 974 HG13 -0.31 0.02 -0.03 -0.04 0.97 0.61 1gknA11 VAL 974 HG23 -1.26 0.01 -0.38 -0.04 0.95 -0.72 1gknA11 HIS 975 H -0.68 0.84 0.31 -0.55 8.41 8.34 1gknA11 HIS 975 HA -0.11 0.11 0.99 -0.75 4.63 4.87 1gknA11 HIS 975 HB2 -0.06 0.05 -0.01 -0.04 3.26 3.20 1gknA11 HIS 975 HB3 -0.07 0.01 -0.04 -0.04 3.20 3.05 1gknA11 HIS 975 HD2 -0.04 -0.03 -0.02 -0.04 6.97 6.84 1gknA11 HIS 975 HE1 -0.02 -0.07 -0.56 -0.04 7.75 7.06 1gknA11 VAL 976 H -0.03 0.16 0.08 -0.55 8.24 7.90 1gknA11 VAL 976 HA -0.08 0.04 0.56 -0.75 4.13 3.89 1gknA11 VAL 976 HB 0.02 0.07 -0.08 -0.04 2.12 2.09 1gknA11 VAL 976 HG13 0.07 -0.05 -0.24 -0.04 0.97 0.71 1gknA11 VAL 976 HG23 -0.00 0.02 -0.05 -0.04 0.95 0.87 1gknA11 ILE 977 H 0.01 0.28 0.30 -0.55 8.25 8.29 1gknA11 ILE 977 HA 0.03 0.15 0.55 -0.75 4.18 4.15 1gknA11 ILE 977 HB 0.03 -0.09 0.20 -0.04 1.89 2.00 1gknA11 ILE 977 HG12 0.00 0.14 0.09 -0.04 1.49 1.68 1gknA11 ILE 977 HG13 0.02 -0.04 -0.00 -0.04 1.21 1.16 1gknA11 ILE 977 HG23 0.03 0.01 0.00 -0.04 0.93 0.93 1gknA11 ILE 977 HD13 -0.00 0.02 -0.00 -0.04 0.88 0.85 1gknA11 THR 978 H 0.04 -0.03 0.07 -0.55 8.28 7.81 1gknA11 THR 978 HA 0.02 0.22 0.71 -0.75 4.39 4.59 1gknA11 THR 978 HB 0.02 0.02 0.03 -0.04 4.32 4.35 1gknA11 THR 978 HG23 0.02 0.00 -0.18 -0.04 1.22 1.02 1gknA11 ASP 979 H 0.04 0.16 0.27 -0.55 8.40 8.33 1gknA11 ASP 979 HA 0.05 0.17 0.61 -0.75 4.63 4.70 1gknA11 ASP 979 HB2 0.02 -0.02 0.00 -0.04 2.71 2.68 1gknA11 ASP 979 HB3 0.02 -0.01 0.07 -0.04 2.70 2.74 1gknA11 ILE 980 H 0.07 0.22 0.09 -0.55 8.25 8.09 1gknA11 ILE 980 HA 0.24 0.15 0.60 -0.75 4.18 4.41 1gknA11 ILE 980 HB 0.27 0.09 0.14 -0.04 1.89 2.35 1gknA11 ILE 980 HG12 0.09 -0.08 0.08 -0.04 1.49 1.54 1gknA11 ILE 980 HG13 0.06 0.01 -0.07 -0.04 1.21 1.16 1gknA11 ILE 980 HG23 0.34 0.00 -0.06 -0.04 0.93 1.17 1gknA11 ILE 980 HD13 0.14 0.05 0.03 -0.04 0.88 1.06 1gknA11 GLN 981 H 0.01 0.05 -0.79 -0.55 8.47 7.20 1gknA11 GLN 981 HA -0.09 0.15 0.65 -0.75 4.36 4.32 1gknA11 GLN 981 HB2 -0.03 -0.10 0.01 -0.04 2.15 1.98 1gknA11 GLN 981 HB3 -0.09 0.12 -0.10 -0.04 2.02 1.91 1gknA11 GLN 981 HG2 -0.05 -0.04 -0.03 -0.04 2.40 2.24 1gknA11 GLN 981 HG3 -0.08 0.29 -0.05 -0.04 2.39 2.50 1gknA11 GLN 981 HE21 0.02 -0.03 -0.03 -0.04 6.97 6.88 1gknA11 GLN 981 HE22 0.00 -0.01 -0.04 -0.04 7.69 7.59 1gknA11 VAL 982 H -0.17 0.44 0.05 -0.55 8.24 8.01 1gknA11 VAL 982 HA -0.21 -0.05 0.15 -0.75 4.13 3.27 1gknA11 VAL 982 HB -0.18 0.05 0.11 -0.04 2.12 2.06 1gknA11 VAL 982 HG13 -0.13 0.04 -0.26 -0.04 0.97 0.59 1gknA11 VAL 982 HG23 -0.20 -0.03 -0.24 -0.04 0.95 0.44 1gknA11 GLY 983 H -0.08 0.21 0.28 -0.55 8.43 8.29 1gknA11 GLY 983 HA2 -0.03 0.07 0.66 -0.51 4.01 4.20 1gknA11 GLY 983 HA3 -0.02 -0.02 0.43 -0.51 4.01 3.88 1gknA11 SER 984 H -0.00 0.36 0.12 -0.55 8.46 8.39 1gknA11 SER 984 HA 0.05 0.11 0.56 -0.75 4.49 4.44 1gknA11 SER 984 HB2 0.06 -0.19 0.36 -0.04 3.95 4.14 1gknA11 SER 984 HB3 0.03 -0.01 0.20 -0.04 3.93 4.12 1gknA11 ARG 985 H 0.10 0.15 0.31 -0.55 8.46 8.46 1gknA11 ARG 985 HA 0.31 0.18 0.88 -0.75 4.34 4.95 1gknA11 ARG 985 HB2 0.11 -0.06 0.01 -0.04 1.90 1.92 1gknA11 ARG 985 HB3 0.12 0.07 -0.21 -0.04 1.80 1.74 1gknA11 ARG 985 HG2 0.06 -0.05 -0.06 -0.04 1.67 1.59 1gknA11 ARG 985 HG3 0.05 -0.02 -0.21 -0.04 1.67 1.45 1gknA11 ARG 985 HD2 0.05 -0.01 -0.13 -0.04 3.22 3.09 1gknA11 ARG 985 HD3 0.06 0.03 -0.12 -0.04 3.22 3.14 1gknA11 ILE 986 H 0.07 0.40 0.29 -0.55 8.25 8.46 1gknA11 ILE 986 HA -0.13 0.06 0.88 -0.75 4.18 4.23 1gknA11 ILE 986 HB -0.53 0.06 -0.19 -0.04 1.89 1.19 1gknA11 ILE 986 HG12 -0.53 0.03 0.05 -0.04 1.49 1.00 1gknA11 ILE 986 HG13 -0.34 -0.01 0.03 -0.04 1.21 0.85 1gknA11 ILE 986 HG23 -0.02 -0.04 -0.21 -0.04 0.93 0.62 1gknA11 ILE 986 HD13 -1.61 0.01 -0.09 -0.04 0.88 -0.85 1gknA11 THR 987 H -0.34 0.41 0.23 -0.55 8.28 8.04 1gknA11 THR 987 HA -0.07 0.27 1.03 -0.75 4.39 4.87 1gknA11 THR 987 HB -0.13 0.10 0.05 -0.04 4.32 4.29 1gknA11 THR 987 HG23 -0.01 -0.01 0.00 -0.04 1.22 1.16 1gknA11 TYR 988 H 0.15 0.49 0.27 -0.55 8.29 8.65 1gknA11 TYR 988 HA -0.12 0.16 0.94 -0.75 4.56 4.78 1gknA11 TYR 988 HB2 -0.06 0.00 -0.00 -0.04 3.06 2.96 1gknA11 TYR 988 HB3 -0.05 -0.05 -0.12 -0.04 2.98 2.73 1gknA11 TYR 988 HD2 -0.13 0.01 -0.19 -0.04 7.15 6.80 1gknA11 TYR 988 HE2 -0.25 0.04 -0.11 -0.04 6.85 6.48 1gknA11 SER 989 H 0.19 0.43 0.14 -0.55 8.46 8.67 1gknA11 SER 989 HA 0.12 0.07 0.74 -0.75 4.49 4.67 1gknA11 SER 989 HB2 0.24 0.05 -0.18 -0.04 3.95 4.01 1gknA11 SER 989 HB3 0.07 0.02 0.06 -0.04 3.93 4.04 1gknA11 CYS 990 H 0.06 0.12 0.06 -0.55 8.50 8.20 1gknA11 CYS 990 HA 0.02 0.06 0.79 -0.75 4.58 4.69 1gknA11 CYS 990 HB2 0.05 0.05 -0.03 -0.04 2.97 2.99 1gknA11 CYS 990 HB3 0.03 0.12 -0.05 -0.04 2.97 3.02 1gknA11 THR 991 H -0.02 0.48 0.26 -0.55 8.28 8.44 1gknA11 THR 991 HA 0.01 0.01 0.41 -0.75 4.39 4.06 1gknA11 THR 991 HB -0.02 0.00 0.06 -0.04 4.32 4.32 1gknA11 THR 991 HG23 -0.06 -0.02 0.02 -0.04 1.22 1.13 1gknA11 THR 992 H 0.02 0.07 0.16 -0.55 8.28 7.98 1gknA11 THR 992 HA 0.04 0.03 0.36 -0.75 4.39 4.07 1gknA11 THR 992 HB 0.03 -0.02 0.12 -0.04 4.32 4.40 1gknA11 THR 992 HG23 0.02 -0.02 -0.04 -0.04 1.22 1.14 1gknA11 GLY 993 H 0.05 0.14 0.08 -0.55 8.43 8.15 1gknA11 GLY 993 HA2 0.09 0.21 0.89 -0.51 4.01 4.69 1gknA11 GLY 993 HA3 -0.00 -0.01 0.39 -0.51 4.01 3.87 1gknA11 HIS 994 H 0.30 0.51 -0.14 -0.55 8.41 8.54 1gknA11 HIS 994 HA 0.00 0.03 0.70 -0.75 4.63 4.61 1gknA11 HIS 994 HB2 0.01 0.08 -0.12 -0.04 3.26 3.19 1gknA11 HIS 994 HB3 0.00 -0.10 -0.47 -0.04 3.20 2.58 1gknA11 HIS 994 HD2 -0.00 -0.11 -0.12 -0.04 6.97 6.70 1gknA11 HIS 994 HE1 0.00 0.04 -0.04 -0.04 7.75 7.70 1gknA11 ARG 995 H 0.04 0.66 0.21 -0.55 8.46 8.82 1gknA11 ARG 995 HA 0.04 0.08 0.70 -0.75 4.34 4.41 1gknA11 ARG 995 HB2 0.02 0.04 0.03 -0.04 1.90 1.94 1gknA11 ARG 995 HB3 0.01 -0.03 0.06 -0.04 1.80 1.80 1gknA11 ARG 995 HG2 0.01 0.21 0.06 -0.04 1.67 1.91 1gknA11 ARG 995 HG3 0.02 -0.02 -0.11 -0.04 1.67 1.51 1gknA11 ARG 995 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.16 1gknA11 ARG 995 HD3 -0.00 -0.03 0.04 -0.04 3.22 3.19 1gknA11 LEU 996 H 0.03 0.10 0.13 -0.55 8.37 8.09 1gknA11 LEU 996 HA 0.02 0.09 0.38 -0.75 4.35 4.09 1gknA11 LEU 996 HB2 0.04 -0.06 0.01 -0.04 1.64 1.57 1gknA11 LEU 996 HB3 0.02 -0.01 0.06 -0.04 1.64 1.67 1gknA11 LEU 996 HG -0.03 -0.01 -0.26 -0.04 1.64 1.30 1gknA11 LEU 996 HD13 0.05 -0.02 -0.18 -0.04 0.93 0.74 1gknA11 LEU 996 HD23 -0.02 -0.01 -0.67 -0.04 0.89 0.16 1gknA11 ILE 997 H -0.02 0.45 0.23 -0.55 8.25 8.36 1gknA11 ILE 997 HA -0.00 0.13 0.84 -0.75 4.18 4.39 1gknA11 ILE 997 HB -0.02 -0.00 0.24 -0.04 1.89 2.06 1gknA11 ILE 997 HG12 -0.00 -0.05 -0.03 -0.04 1.49 1.37 1gknA11 ILE 997 HG13 0.00 -0.01 -0.03 -0.04 1.21 1.13 1gknA11 ILE 997 HG23 -0.02 -0.03 -0.13 -0.04 0.93 0.71 1gknA11 ILE 997 HD13 0.01 0.04 -0.06 -0.04 0.88 0.84 1gknA11 GLY 998 H 0.01 0.13 0.15 -0.55 8.43 8.17 1gknA11 GLY 998 HA2 -0.04 0.18 0.63 -0.51 4.01 4.26 1gknA11 GLY 998 HA3 0.06 0.00 0.30 -0.51 4.01 3.86 1gknA11 HIS 999 H 0.00 0.17 0.12 -0.55 8.41 8.17 1gknA11 HIS 999 HA -0.03 0.06 0.65 -0.75 4.63 4.56 1gknA11 HIS 999 HB2 -0.04 0.10 0.18 -0.04 3.26 3.47 1gknA11 HIS 999 HB3 -0.01 0.02 0.12 -0.04 3.20 3.29 1gknA11 HIS 999 HD2 -0.02 -0.13 -0.19 -0.04 6.97 6.58 1gknA11 HIS 999 HE1 0.01 0.01 0.01 -0.04 7.75 7.74 1gknA11 SER 1000 H 0.04 0.17 0.15 -0.55 8.46 8.27 1gknA11 SER 1000 HA 0.01 0.11 0.39 -0.75 4.49 4.24 1gknA11 SER 1000 HB2 0.03 0.03 0.09 -0.04 3.95 4.07 1gknA11 SER 1000 HB3 0.03 -0.03 0.11 -0.04 3.93 4.00 1gknA11 SER 1001 H 0.08 0.09 -0.98 -0.55 8.46 7.10 1gknA11 SER 1001 HA 0.12 0.32 0.69 -0.75 4.49 4.86 1gknA11 SER 1001 HB2 0.06 -0.05 -0.05 -0.04 3.95 3.88 1gknA11 SER 1001 HB3 0.05 0.09 -0.19 -0.04 3.93 3.83 1gknA11 ALA 1002 H 0.11 0.28 0.22 -0.55 8.40 8.47 1gknA11 ALA 1002 HA 0.16 0.09 0.70 -0.75 4.34 4.54 1gknA11 ALA 1002 HB3 0.13 -0.01 -0.05 -0.04 1.41 1.44 1gknA11 GLU 1003 H 0.20 0.15 0.17 -0.55 8.60 8.58 1gknA11 GLU 1003 HA 0.23 0.26 1.01 -0.75 4.29 5.03 1gknA11 GLU 1003 HB2 0.11 -0.05 0.05 -0.04 2.09 2.15 1gknA11 GLU 1003 HB3 0.11 -0.08 0.12 -0.04 1.99 2.10 1gknA11 GLU 1003 HG2 0.05 0.04 -0.28 -0.04 2.34 2.11 1gknA11 GLU 1003 HG3 0.07 0.35 0.04 -0.04 2.34 2.76 1gknA11 CYS 1004 H 0.18 0.43 0.11 -0.55 8.50 8.68 1gknA11 CYS 1004 HA -0.32 -0.02 0.36 -0.75 4.58 3.85 1gknA11 CYS 1004 HB2 -0.90 0.02 -0.11 -0.04 2.97 1.94 1gknA11 CYS 1004 HB3 -0.25 -0.07 -0.07 -0.04 2.97 2.54 1gknA11 ILE 1005 H -0.22 0.44 0.13 -0.55 8.25 8.05 1gknA11 ILE 1005 HA -0.13 0.19 0.78 -0.75 4.18 4.26 1gknA11 ILE 1005 HB -0.10 -0.17 0.19 -0.04 1.89 1.78 1gknA11 ILE 1005 HG12 -0.03 0.12 0.03 -0.04 1.49 1.56 1gknA11 ILE 1005 HG13 -0.36 -0.05 -0.15 -0.04 1.21 0.61 1gknA11 ILE 1005 HG23 -0.01 0.08 -0.21 -0.04 0.93 0.75 1gknA11 ILE 1005 HD13 0.05 -0.01 -0.05 -0.04 0.88 0.84 1gknA11 LEU 1006 H -0.17 0.27 0.12 -0.55 8.37 8.04 1gknA11 LEU 1006 HA -0.29 0.07 0.73 -0.75 4.35 4.10 1gknA11 LEU 1006 HB2 -0.12 0.10 -0.28 -0.04 1.64 1.30 1gknA11 LEU 1006 HB3 -0.09 0.00 -0.07 -0.04 1.64 1.44 1gknA11 LEU 1006 HG -0.06 -0.52 -0.41 -0.04 1.64 0.61 1gknA11 LEU 1006 HD13 -0.06 0.04 -0.53 -0.04 0.93 0.33 1gknA11 LEU 1006 HD23 -0.02 0.14 -0.22 -0.04 0.89 0.75 1gknA11 SER 1007 H -0.22 0.68 0.13 -0.55 8.46 8.50 1gknA11 SER 1007 HA -0.01 0.20 0.71 -0.75 4.49 4.64 1gknA11 SER 1007 HB2 0.42 0.05 0.07 -0.04 3.95 4.45 1gknA11 SER 1007 HB3 0.12 -0.02 0.18 -0.04 3.93 4.18 1gknA11 GLY 1008 H -0.05 0.14 -0.86 -0.55 8.43 7.12 1gknA11 GLY 1008 HA2 0.00 0.13 0.44 -0.51 4.01 4.07 1gknA11 GLY 1008 HA3 -0.01 0.05 0.27 -0.51 4.01 3.82 1gknA11 ASN 1009 H 0.01 0.52 -0.54 -0.55 8.53 7.97 1gknA11 ASN 1009 HA 0.01 0.16 0.64 -0.75 4.76 4.81 1gknA11 ASN 1009 HB2 0.03 -0.03 0.07 -0.04 2.88 2.90 1gknA11 ASN 1009 HB3 0.02 -0.01 0.01 -0.04 2.79 2.78 1gknA11 ASN 1009 HD21 0.03 0.00 0.08 -0.04 7.03 7.10 1gknA11 ASN 1009 HD22 0.02 -0.02 0.05 -0.04 7.74 7.74 1gknA11 THR 1010 H 0.02 0.08 -0.08 -0.55 8.28 7.75 1gknA11 THR 1010 HA -0.00 0.19 0.67 -0.75 4.39 4.50 1gknA11 THR 1010 HB 0.05 -0.04 -0.06 -0.04 4.32 4.23 1gknA11 THR 1010 HG23 0.01 0.04 -0.02 -0.04 1.22 1.22 1gknA11 ALA 1011 H -0.04 0.17 0.10 -0.55 8.40 8.07 1gknA11 ALA 1011 HA -0.22 0.01 0.74 -0.75 4.34 4.12 1gknA11 ALA 1011 HB3 -0.15 0.03 0.01 -0.04 1.41 1.26 1gknA11 HIS 1012 H -0.43 0.35 0.02 -0.55 8.41 7.80 1gknA11 HIS 1012 HA -0.21 0.08 0.54 -0.75 4.63 4.28 1gknA11 HIS 1012 HB2 0.03 0.03 0.01 -0.04 3.26 3.29 1gknA11 HIS 1012 HB3 -0.02 0.08 -0.28 -0.04 3.20 2.93 1gknA11 HIS 1012 HD2 -0.01 0.02 -0.12 -0.04 6.97 6.82 1gknA11 HIS 1012 HE1 0.02 0.01 -0.15 -0.04 7.75 7.59 1gknA11 TRP 1013 H 0.15 0.16 0.05 -0.55 7.97 7.78 1gknA11 TRP 1013 HA 0.08 0.02 0.33 -0.75 4.62 4.30 1gknA11 TRP 1013 HB2 0.07 0.08 -0.04 -0.04 3.23 3.30 1gknA11 TRP 1013 HB3 0.08 -0.03 -0.07 -0.04 3.23 3.16 1gknA11 TRP 1013 HD1 0.06 -0.01 0.01 -0.04 7.22 7.25 1gknA11 TRP 1013 HE1 0.04 0.41 -0.07 -0.04 10.20 10.54 1gknA11 TRP 1013 HE3 0.06 -0.04 -0.42 -0.04 7.59 7.14 1gknA11 TRP 1013 HZ2 0.01 0.07 -0.22 -0.04 7.44 7.25 1gknA11 TRP 1013 HZ3 0.01 -0.06 -0.17 -0.04 7.13 6.88 1gknA11 TRP 1013 HH2 -0.01 -0.07 -0.11 -0.04 7.19 6.96 1gknA11 SER 1014 H 0.32 0.41 0.14 -0.55 8.46 8.79 1gknA11 SER 1014 HA 0.20 0.06 0.40 -0.75 4.49 4.39 1gknA11 SER 1014 HB2 0.14 0.16 0.23 -0.04 3.95 4.43 1gknA11 SER 1014 HB3 0.17 -0.28 0.22 -0.04 3.93 4.00 1gknA11 THR 1015 H 0.20 0.04 -0.27 -0.55 8.28 7.70 1gknA11 THR 1015 HA -0.04 0.14 0.80 -0.75 4.39 4.53 1gknA11 THR 1015 HB -0.30 0.01 0.05 -0.04 4.32 4.04 1gknA11 THR 1015 HG23 -0.03 -0.04 -0.22 -0.04 1.22 0.90 1gknA11 LYS 1016 H -0.09 0.07 0.07 -0.55 8.42 7.92 1gknA11 LYS 1016 HA -0.03 0.06 0.33 -0.75 4.32 3.94 1gknA11 LYS 1016 HB2 -0.06 -0.03 0.09 -0.04 1.87 1.83 1gknA11 LYS 1016 HB3 -0.10 -0.06 0.05 -0.04 1.79 1.64 1gknA11 LYS 1016 HG2 -0.09 0.23 -0.24 -0.04 1.46 1.32 1gknA11 LYS 1016 HG3 -0.04 -0.02 0.03 -0.04 1.46 1.39 1gknA11 LYS 1016 HD2 -0.04 0.00 -0.04 -0.04 1.69 1.57 1gknA11 LYS 1016 HD3 -0.04 -0.05 -0.01 -0.04 1.68 1.53 1gknA11 LYS 1016 HE2 -0.07 0.08 -0.11 -0.04 2.99 2.85 1gknA11 LYS 1016 HE3 -0.05 -0.04 -0.04 -0.04 2.99 2.82 1gknA11 PRO 1017 HA -0.55 0.06 0.33 -0.51 4.44 3.77 1gknA11 PRO 1017 HB2 -0.10 -0.00 0.02 -0.04 2.28 2.16 1gknA11 PRO 1017 HB3 -0.07 0.05 0.02 -0.04 2.02 1.99 1gknA11 PRO 1017 HG2 -0.02 0.03 0.06 -0.04 2.03 2.05 1gknA11 PRO 1017 HG3 -0.09 0.02 0.08 -0.04 2.03 2.00 1gknA11 PRO 1017 HD2 -0.04 0.05 0.16 -0.04 3.68 3.80 1gknA11 PRO 1017 HD3 -0.01 0.10 0.18 -0.04 3.65 3.88 1gknA11 PRO 1018 HA -0.19 0.22 0.44 -0.51 4.44 4.40 1gknA11 PRO 1018 HB2 -0.22 -0.15 -0.18 -0.04 2.28 1.68 1gknA11 PRO 1018 HB3 -0.16 0.11 -0.19 -0.04 2.02 1.74 1gknA11 PRO 1018 HG2 -0.68 -0.13 -0.04 -0.04 2.03 1.14 1gknA11 PRO 1018 HG3 -0.38 0.49 0.02 -0.04 2.03 2.12 1gknA11 PRO 1018 HD2 -2.31 -0.01 0.08 -0.04 3.68 1.40 1gknA11 PRO 1018 HD3 -1.05 0.17 0.11 -0.04 3.65 2.85 1gknA11 ILE 1019 H -0.08 0.32 0.24 -0.55 8.25 8.19 1gknA11 ILE 1019 HA -0.04 0.11 0.82 -0.75 4.18 4.31 1gknA11 ILE 1019 HB -0.02 -0.05 0.04 -0.04 1.89 1.82 1gknA11 ILE 1019 HG12 -0.04 0.06 -0.08 -0.04 1.49 1.39 1gknA11 ILE 1019 HG13 -0.06 0.05 -0.02 -0.04 1.21 1.13 1gknA11 ILE 1019 HG23 -0.01 -0.03 -0.12 -0.04 0.93 0.74 1gknA11 ILE 1019 HD13 -0.03 -0.01 -0.04 -0.04 0.88 0.76 1gknA11 CYS 1020 H -0.01 0.06 0.08 -0.55 8.50 8.08 1gknA11 CYS 1020 HA 0.03 0.21 0.50 -0.75 4.58 4.56 1gknA11 CYS 1020 HB2 -0.05 -0.22 -0.05 -0.04 2.97 2.60 1gknA11 CYS 1020 HB3 -0.05 0.10 -0.18 -0.04 2.97 2.81 1gknA11 GLN 1021 H 0.09 0.55 0.08 -0.55 8.47 8.65 1gknA11 GLN 1021 HA 0.17 0.06 0.80 -0.75 4.36 4.64 1gknA11 GLN 1021 HB2 0.04 -0.02 -0.34 -0.04 2.15 1.79 1gknA11 GLN 1021 HB3 0.03 0.06 0.01 -0.04 2.02 2.08 1gknA11 GLN 1021 HG2 0.02 0.10 -0.06 -0.04 2.40 2.43 1gknA11 GLN 1021 HG3 0.04 -0.03 0.05 -0.04 2.39 2.41 1gknA11 GLN 1021 HE21 0.00 -0.03 -0.02 -0.04 6.97 6.88 1gknA11 GLN 1021 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.63 1gknA11 ARG 1022 H 0.09 0.11 0.10 -0.55 8.46 8.20 1gknA11 ARG 1022 HA -0.51 0.04 0.37 -0.75 4.34 3.49 1gknA11 ARG 1022 HB2 -0.45 -0.02 0.08 -0.04 1.90 1.47 1gknA11 ARG 1022 HB3 -0.12 -0.04 0.09 -0.04 1.80 1.69 1gknA11 ARG 1022 HG2 -0.11 0.05 -0.42 -0.04 1.67 1.15 1gknA11 ARG 1022 HG3 -0.23 0.06 0.02 -0.04 1.67 1.48 1gknA11 ARG 1022 HD2 -0.08 0.02 -0.03 -0.04 3.22 3.08 1gknA11 ARG 1022 HD3 -0.14 -0.03 -0.01 -0.04 3.22 3.01 1gknA11 ILE 1023 H -0.14 0.45 0.42 -0.55 8.25 8.43 1gknA11 ILE 1023 HA -0.03 0.10 0.61 -0.75 4.18 4.11 1gknA11 ILE 1023 HB -0.04 -0.01 0.20 -0.04 1.89 2.00 1gknA11 ILE 1023 HG12 -0.00 -0.03 0.05 -0.04 1.49 1.46 1gknA11 ILE 1023 HG13 -0.03 0.10 0.09 -0.04 1.21 1.33 1gknA11 ILE 1023 HG23 -0.02 0.03 -0.03 -0.04 0.93 0.87 1gknA11 ILE 1023 HD13 0.00 -0.03 -0.14 -0.04 0.88 0.68 1gknA11 PRO 1024 HA -0.03 0.11 0.24 -0.51 4.44 4.25 1gknA11 PRO 1024 HB2 -0.01 0.01 0.08 -0.04 2.28 2.31 1gknA11 PRO 1024 HB3 -0.02 0.04 0.07 -0.04 2.02 2.07 1gknA11 PRO 1024 HG2 -0.01 0.01 0.08 -0.04 2.03 2.06 1gknA11 PRO 1024 HG3 -0.01 0.03 0.08 -0.04 2.03 2.09 1gknA11 PRO 1024 HD2 -0.02 0.05 0.22 -0.04 3.68 3.89 1gknA11 PRO 1024 HD3 -0.02 0.25 0.23 -0.04 3.65 4.08