============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 2 0.900 63.565 105.009 30.846 -99.200 -91.000 HIS 10 0.900 67.979 92.637 28.845 -99.200 -91.000 PHE 25 1.000 72.051 74.060 35.142 -99.200 -91.000 PHE 26 1.000 78.413 75.438 40.174 -99.200 -91.000 TYR 53 0.840 70.410 59.603 42.730 -99.200 -91.000 HIS 80 0.900 47.546 29.991 59.583 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nkpA1 GLY 897 HA2 0.04 0.05 0.19 -0.51 4.01 3.79 1nkpA1 GLY 897 HA3 0.04 -0.02 0.20 -0.51 4.01 3.71 1nkpA1 HIS 898 H 0.13 0.19 0.13 -0.55 8.41 8.31 1nkpA1 HIS 898 HA 0.00 0.09 0.41 -0.75 4.63 4.39 1nkpA1 HIS 898 HB2 0.00 0.05 0.16 -0.04 3.26 3.43 1nkpA1 HIS 898 HB3 -0.00 0.00 0.09 -0.04 3.20 3.25 1nkpA1 HIS 898 HD2 0.00 -0.01 0.08 -0.04 6.97 6.99 1nkpA1 HIS 898 HE1 -0.00 0.04 -0.01 -0.04 7.75 7.73 1nkpA1 MET 899 H 0.04 0.12 -0.13 -0.55 8.47 7.95 1nkpA1 MET 899 HA -0.11 0.07 0.41 -0.75 4.52 4.14 1nkpA1 MET 899 HB2 0.00 0.01 0.05 -0.04 2.15 2.16 1nkpA1 MET 899 HB3 -0.02 0.05 -0.02 -0.04 2.03 2.01 1nkpA1 MET 899 HG2 0.01 -0.05 0.05 -0.04 2.63 2.60 1nkpA1 MET 899 HG3 -0.00 0.06 0.02 -0.04 2.56 2.60 1nkpA1 MET 899 HE3 -0.02 0.01 0.01 -0.04 2.10 2.06 1nkpA1 ASN 900 H 0.01 0.24 -0.34 -0.55 8.53 7.90 1nkpA1 ASN 900 HA -0.00 0.03 0.47 -0.75 4.76 4.51 1nkpA1 ASN 900 HB2 0.01 -0.03 0.08 -0.04 2.88 2.90 1nkpA1 ASN 900 HB3 0.02 0.28 0.12 -0.04 2.79 3.17 1nkpA1 ASN 900 HD21 0.01 -0.03 -0.03 -0.04 7.03 6.94 1nkpA1 ASN 900 HD22 0.01 0.09 -0.05 -0.04 7.74 7.75 1nkpA1 VAL 901 H 0.02 0.42 -0.08 -0.55 8.24 8.05 1nkpA1 VAL 901 HA 0.02 0.04 0.45 -0.75 4.13 3.89 1nkpA1 VAL 901 HB 0.10 0.07 0.19 -0.04 2.12 2.44 1nkpA1 VAL 901 HG13 0.06 -0.01 -0.07 -0.04 0.97 0.90 1nkpA1 VAL 901 HG23 0.06 0.05 0.00 -0.04 0.95 1.03 1nkpA1 LYS 902 H -0.12 0.71 -0.03 -0.55 8.42 8.42 1nkpA1 LYS 902 HA -0.07 0.01 0.40 -0.75 4.32 3.90 1nkpA1 LYS 902 HB2 -0.16 0.10 0.16 -0.04 1.87 1.92 1nkpA1 LYS 902 HB3 -0.13 -0.03 0.01 -0.04 1.79 1.60 1nkpA1 LYS 902 HG2 -0.73 0.14 0.05 -0.04 1.46 0.87 1nkpA1 LYS 902 HG3 -0.40 -0.03 -0.01 -0.04 1.46 0.98 1nkpA1 LYS 902 HD2 -0.11 -0.03 -0.01 -0.04 1.69 1.49 1nkpA1 LYS 902 HD3 -0.18 -0.00 -0.00 -0.04 1.68 1.45 1nkpA1 LYS 902 HE2 -0.10 0.01 0.01 -0.04 2.99 2.87 1nkpA1 LYS 902 HE3 -0.10 -0.01 0.05 -0.04 2.99 2.89 1nkpA1 ARG 903 H -0.03 0.51 -0.21 -0.55 8.46 8.18 1nkpA1 ARG 903 HA 0.05 0.00 0.44 -0.75 4.34 4.09 1nkpA1 ARG 903 HB2 0.00 0.05 0.15 -0.04 1.90 2.06 1nkpA1 ARG 903 HB3 0.01 0.14 0.22 -0.04 1.80 2.12 1nkpA1 ARG 903 HG2 0.02 -0.03 -0.21 -0.04 1.67 1.41 1nkpA1 ARG 903 HG3 0.03 -0.03 0.03 -0.04 1.67 1.66 1nkpA1 ARG 903 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.16 1nkpA1 ARG 903 HD3 0.01 -0.01 0.01 -0.04 3.22 3.18 1nkpA1 ARG 904 H 0.01 0.57 -0.12 -0.55 8.46 8.37 1nkpA1 ARG 904 HA 0.01 -0.01 0.44 -0.75 4.34 4.03 1nkpA1 ARG 904 HB2 0.01 0.21 0.23 -0.04 1.90 2.31 1nkpA1 ARG 904 HB3 0.01 0.02 0.04 -0.04 1.80 1.82 1nkpA1 ARG 904 HG2 0.01 -0.03 0.04 -0.04 1.67 1.65 1nkpA1 ARG 904 HG3 0.00 -0.04 0.08 -0.04 1.67 1.67 1nkpA1 ARG 904 HD2 0.01 -0.02 0.01 -0.04 3.22 3.18 1nkpA1 ARG 904 HD3 0.01 0.03 0.03 -0.04 3.22 3.25 1nkpA1 THR 905 H 0.02 0.57 -0.15 -0.55 8.28 8.17 1nkpA1 THR 905 HA 0.02 0.01 0.44 -0.75 4.39 4.11 1nkpA1 THR 905 HB 0.02 0.10 0.17 -0.04 4.32 4.57 1nkpA1 THR 905 HG23 0.03 -0.02 -0.05 -0.04 1.22 1.14 1nkpA1 HIS 906 H 0.11 0.62 -0.12 -0.55 8.41 8.47 1nkpA1 HIS 906 HA -0.01 -0.02 0.40 -0.75 4.63 4.25 1nkpA1 HIS 906 HB2 -0.02 0.07 0.17 -0.04 3.26 3.44 1nkpA1 HIS 906 HB3 -0.02 0.16 0.19 -0.04 3.20 3.49 1nkpA1 HIS 906 HD2 -0.01 -0.05 0.09 -0.04 6.97 6.96 1nkpA1 HIS 906 HE1 -0.01 -0.00 -0.01 -0.04 7.75 7.68 1nkpA1 ASN 907 H 0.02 0.54 -0.11 -0.55 8.53 8.43 1nkpA1 ASN 907 HA -0.16 0.01 0.45 -0.75 4.76 4.30 1nkpA1 ASN 907 HB2 -0.02 0.11 0.19 -0.04 2.88 3.12 1nkpA1 ASN 907 HB3 -0.04 -0.05 0.03 -0.04 2.79 2.69 1nkpA1 ASN 907 HD21 -0.01 -0.04 -0.04 -0.04 7.03 6.90 1nkpA1 ASN 907 HD22 -0.01 -0.02 -0.01 -0.04 7.74 7.65 1nkpA1 VAL 908 H -0.00 0.58 -0.06 -0.55 8.24 8.21 1nkpA1 VAL 908 HA -0.01 0.03 0.52 -0.75 4.13 3.91 1nkpA1 VAL 908 HB 0.00 -0.05 0.05 -0.04 2.12 2.08 1nkpA1 VAL 908 HG13 -0.00 0.01 0.07 -0.04 0.97 1.01 1nkpA1 VAL 908 HG23 0.01 0.10 0.19 -0.04 0.95 1.21 1nkpA1 LEU 909 H 0.02 0.68 -0.04 -0.55 8.37 8.49 1nkpA1 LEU 909 HA 0.01 0.04 0.50 -0.75 4.35 4.15 1nkpA1 LEU 909 HB2 0.06 0.08 0.15 -0.04 1.64 1.89 1nkpA1 LEU 909 HB3 0.03 -0.05 0.03 -0.04 1.64 1.60 1nkpA1 LEU 909 HG 0.03 0.20 0.10 -0.04 1.64 1.92 1nkpA1 LEU 909 HD13 0.03 -0.02 -0.02 -0.04 0.93 0.88 1nkpA1 LEU 909 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.84 1nkpA1 GLU 910 H -0.03 0.59 -0.08 -0.55 8.60 8.54 1nkpA1 GLU 910 HA -0.01 0.01 0.50 -0.75 4.29 4.04 1nkpA1 GLU 910 HB2 -0.14 0.03 0.16 -0.04 2.09 2.10 1nkpA1 GLU 910 HB3 -0.16 0.14 0.19 -0.04 1.99 2.12 1nkpA1 GLU 910 HG2 -0.15 0.00 0.00 -0.04 2.34 2.16 1nkpA1 GLU 910 HG3 -0.07 -0.03 -0.15 -0.04 2.34 2.05 1nkpA1 ARG 911 H -0.04 0.52 -0.17 -0.55 8.46 8.22 1nkpA1 ARG 911 HA -0.03 0.00 0.45 -0.75 4.34 4.01 1nkpA1 ARG 911 HB2 -0.03 0.13 0.18 -0.04 1.90 2.14 1nkpA1 ARG 911 HB3 -0.02 0.10 0.19 -0.04 1.80 2.03 1nkpA1 ARG 911 HG2 -0.01 -0.02 -0.13 -0.04 1.67 1.46 1nkpA1 ARG 911 HG3 -0.02 -0.05 0.07 -0.04 1.67 1.63 1nkpA1 ARG 911 HD2 -0.02 0.01 0.01 -0.04 3.22 3.18 1nkpA1 ARG 911 HD3 -0.01 0.01 0.00 -0.04 3.22 3.18 1nkpA1 GLN 912 H -0.01 0.50 -0.18 -0.55 8.47 8.23 1nkpA1 GLN 912 HA -0.01 0.01 0.46 -0.75 4.36 4.07 1nkpA1 GLN 912 HB2 -0.00 0.16 0.24 -0.04 2.15 2.51 1nkpA1 GLN 912 HB3 -0.00 -0.04 -0.02 -0.04 2.02 1.92 1nkpA1 GLN 912 HG2 -0.00 0.02 0.08 -0.04 2.40 2.45 1nkpA1 GLN 912 HG3 0.00 -0.01 0.04 -0.04 2.39 2.38 1nkpA1 GLN 912 HE21 0.00 -0.01 0.02 -0.04 6.97 6.94 1nkpA1 GLN 912 HE22 0.00 0.01 0.01 -0.04 7.69 7.67 1nkpA1 ARG 913 H -0.01 0.49 -0.20 -0.55 8.46 8.20 1nkpA1 ARG 913 HA -0.01 -0.00 0.43 -0.75 4.34 4.01 1nkpA1 ARG 913 HB2 0.00 0.09 0.17 -0.04 1.90 2.12 1nkpA1 ARG 913 HB3 -0.00 0.11 0.19 -0.04 1.80 2.05 1nkpA1 ARG 913 HG2 -0.00 -0.05 -0.09 -0.04 1.67 1.49 1nkpA1 ARG 913 HG3 -0.00 -0.02 0.06 -0.04 1.67 1.66 1nkpA1 ARG 913 HD2 0.01 -0.02 -0.00 -0.04 3.22 3.16 1nkpA1 ARG 913 HD3 0.01 0.01 0.01 -0.04 3.22 3.21 1nkpA1 ARG 914 H -0.01 0.65 -0.11 -0.55 8.46 8.43 1nkpA1 ARG 914 HA 0.00 -0.02 0.43 -0.75 4.34 3.99 1nkpA1 ARG 914 HB2 -0.02 0.21 0.23 -0.04 1.90 2.28 1nkpA1 ARG 914 HB3 -0.02 -0.06 -0.00 -0.04 1.80 1.67 1nkpA1 ARG 914 HG2 -0.01 -0.07 0.06 -0.04 1.67 1.62 1nkpA1 ARG 914 HG3 -0.02 0.14 0.09 -0.04 1.67 1.84 1nkpA1 ARG 914 HD2 -0.02 0.02 0.05 -0.04 3.22 3.23 1nkpA1 ARG 914 HD3 -0.02 -0.04 0.02 -0.04 3.22 3.13 1nkpA1 ASN 915 H -0.01 0.57 -0.13 -0.55 8.53 8.41 1nkpA1 ASN 915 HA -0.03 -0.02 0.42 -0.75 4.76 4.37 1nkpA1 ASN 915 HB2 -0.01 0.15 0.23 -0.04 2.88 3.21 1nkpA1 ASN 915 HB3 -0.01 -0.05 0.02 -0.04 2.79 2.72 1nkpA1 ASN 915 HD21 -0.00 -0.05 -0.02 -0.04 7.03 6.92 1nkpA1 ASN 915 HD22 -0.00 -0.02 -0.01 -0.04 7.74 7.66 1nkpA1 GLU 916 H -0.01 0.60 -0.12 -0.55 8.60 8.52 1nkpA1 GLU 916 HA -0.02 0.01 0.51 -0.75 4.29 4.03 1nkpA1 GLU 916 HB2 -0.02 0.09 0.15 -0.04 2.09 2.27 1nkpA1 GLU 916 HB3 -0.02 -0.06 0.09 -0.04 1.99 1.96 1nkpA1 GLU 916 HG2 -0.01 -0.07 0.04 -0.04 2.34 2.26 1nkpA1 GLU 916 HG3 -0.01 0.53 0.16 -0.04 2.34 2.98 1nkpA1 LEU 917 H -0.02 0.65 -0.06 -0.55 8.37 8.39 1nkpA1 LEU 917 HA -0.06 -0.02 0.44 -0.75 4.35 3.96 1nkpA1 LEU 917 HB2 0.00 0.08 0.17 -0.04 1.64 1.85 1nkpA1 LEU 917 HB3 0.05 0.12 0.19 -0.04 1.64 1.95 1nkpA1 LEU 917 HG 0.12 -0.05 -0.03 -0.04 1.64 1.63 1nkpA1 LEU 917 HD13 -0.11 -0.01 0.05 -0.04 0.93 0.81 1nkpA1 LEU 917 HD23 0.09 -0.01 0.01 -0.04 0.89 0.94 1nkpA1 LYS 918 H -0.04 0.62 -0.12 -0.55 8.42 8.32 1nkpA1 LYS 918 HA -0.08 -0.03 0.44 -0.75 4.32 3.90 1nkpA1 LYS 918 HB2 -0.15 -0.02 0.11 -0.04 1.87 1.77 1nkpA1 LYS 918 HB3 -0.16 0.18 0.18 -0.04 1.79 1.95 1nkpA1 LYS 918 HG2 -0.76 0.02 -0.14 -0.04 1.46 0.53 1nkpA1 LYS 918 HG3 -0.96 -0.06 0.07 -0.04 1.46 0.48 1nkpA1 LYS 918 HD2 -0.01 -0.00 0.00 -0.04 1.69 1.64 1nkpA1 LYS 918 HD3 -0.13 -0.03 0.02 -0.04 1.68 1.50 1nkpA1 LYS 918 HE2 -0.07 0.03 0.01 -0.04 2.99 2.92 1nkpA1 LYS 918 HE3 -0.02 0.02 0.01 -0.04 2.99 2.95 1nkpA1 ARG 919 H -0.09 0.43 -0.25 -0.55 8.46 7.99 1nkpA1 ARG 919 HA -0.02 -0.00 0.43 -0.75 4.34 3.99 1nkpA1 ARG 919 HB2 -0.03 0.16 0.30 -0.04 1.90 2.29 1nkpA1 ARG 919 HB3 0.00 -0.03 -0.01 -0.04 1.80 1.72 1nkpA1 ARG 919 HG2 0.03 -0.01 0.06 -0.04 1.67 1.71 1nkpA1 ARG 919 HG3 0.02 -0.02 0.04 -0.04 1.67 1.67 1nkpA1 ARG 919 HD2 0.06 -0.01 0.02 -0.04 3.22 3.25 1nkpA1 ARG 919 HD3 0.04 -0.01 0.00 -0.04 3.22 3.21 1nkpA1 SER 920 H -0.06 0.54 -0.06 -0.55 8.46 8.35 1nkpA1 SER 920 HA -0.03 0.00 0.44 -0.75 4.49 4.15 1nkpA1 SER 920 HB2 -0.17 0.14 0.19 -0.04 3.95 4.07 1nkpA1 SER 920 HB3 -0.15 -0.06 0.04 -0.04 3.93 3.72 1nkpA1 PHE 921 H 0.01 0.57 -0.13 -0.55 8.34 8.23 1nkpA1 PHE 921 HA -0.01 -0.02 0.43 -0.75 4.62 4.27 1nkpA1 PHE 921 HB2 -0.23 0.13 0.23 -0.04 3.15 3.24 1nkpA1 PHE 921 HB3 -0.03 -0.00 -0.01 -0.04 3.06 2.97 1nkpA1 PHE 921 HD2 -0.05 0.04 -0.04 -0.04 7.28 7.19 1nkpA1 PHE 921 HE2 -0.02 -0.00 -0.00 -0.04 7.38 7.31 1nkpA1 PHE 921 HZ -0.01 -0.03 -0.02 -0.04 7.32 7.21 1nkpA1 PHE 922 H -0.00 0.63 -0.03 -0.55 8.34 8.38 1nkpA1 PHE 922 HA 0.07 0.02 0.42 -0.75 4.62 4.37 1nkpA1 PHE 922 HB2 0.05 0.11 0.18 -0.04 3.15 3.44 1nkpA1 PHE 922 HB3 0.03 -0.05 0.02 -0.04 3.06 3.03 1nkpA1 PHE 922 HD2 0.04 -0.04 -0.01 -0.04 7.28 7.23 1nkpA1 PHE 922 HE2 0.00 -0.01 0.00 -0.04 7.38 7.33 1nkpA1 PHE 922 HZ -0.00 -0.05 0.01 -0.04 7.32 7.23 1nkpA1 ALA 923 H 0.15 0.56 -0.17 -0.55 8.40 8.39 1nkpA1 ALA 923 HA 0.08 0.01 0.41 -0.75 4.34 4.09 1nkpA1 ALA 923 HB3 0.04 0.02 0.10 -0.04 1.41 1.53 1nkpA1 LEU 924 H 0.07 0.52 -0.15 -0.55 8.37 8.26 1nkpA1 LEU 924 HA 0.04 0.02 0.43 -0.75 4.35 4.08 1nkpA1 LEU 924 HB2 -0.00 -0.02 0.10 -0.04 1.64 1.69 1nkpA1 LEU 924 HB3 0.07 0.12 0.19 -0.04 1.64 1.98 1nkpA1 LEU 924 HG 0.07 0.01 -0.22 -0.04 1.64 1.46 1nkpA1 LEU 924 HD13 0.04 -0.02 0.03 -0.04 0.93 0.94 1nkpA1 LEU 924 HD23 0.01 -0.02 -0.04 -0.04 0.89 0.79 1nkpA1 ARG 925 H 0.15 0.68 -0.01 -0.55 8.46 8.72 1nkpA1 ARG 925 HA 0.06 -0.06 0.38 -0.75 4.34 3.97 1nkpA1 ARG 925 HB2 0.16 -0.04 0.10 -0.04 1.90 2.08 1nkpA1 ARG 925 HB3 0.15 0.14 0.18 -0.04 1.80 2.22 1nkpA1 ARG 925 HG2 0.02 0.02 -0.21 -0.04 1.67 1.45 1nkpA1 ARG 925 HG3 0.05 -0.08 0.03 -0.04 1.67 1.62 1nkpA1 ARG 925 HD2 -0.02 -0.01 -0.07 -0.04 3.22 3.08 1nkpA1 ARG 925 HD3 0.07 0.02 0.03 -0.04 3.22 3.29 1nkpA1 ASP 926 H 0.06 0.49 -0.38 -0.55 8.40 8.02 1nkpA1 ASP 926 HA -0.01 0.04 0.35 -0.75 4.63 4.25 1nkpA1 ASP 926 HB2 0.03 0.19 0.09 -0.04 2.71 2.98 1nkpA1 ASP 926 HB3 0.01 -0.10 0.09 -0.04 2.70 2.66 1nkpA1 GLN 927 H 0.01 0.55 -0.56 -0.55 8.47 7.93 1nkpA1 GLN 927 HA -0.01 0.12 0.78 -0.75 4.36 4.50 1nkpA1 GLN 927 HB2 0.03 0.10 0.11 -0.04 2.15 2.35 1nkpA1 GLN 927 HB3 0.05 -0.03 0.04 -0.04 2.02 2.04 1nkpA1 GLN 927 HG2 0.06 -0.06 0.04 -0.04 2.40 2.39 1nkpA1 GLN 927 HG3 0.07 -0.05 0.13 -0.04 2.39 2.50 1nkpA1 GLN 927 HE21 0.02 -0.03 0.00 -0.04 6.97 6.93 1nkpA1 GLN 927 HE22 0.04 -0.04 0.06 -0.04 7.69 7.71 1nkpA1 ILE 928 H -0.07 0.51 -0.22 -0.55 8.25 7.92 1nkpA1 ILE 928 HA -0.56 0.18 0.88 -0.75 4.18 3.92 1nkpA1 ILE 928 HB -0.08 0.02 0.13 -0.04 1.89 1.92 1nkpA1 ILE 928 HG12 -0.01 0.00 -0.12 -0.04 1.49 1.32 1nkpA1 ILE 928 HG13 -0.01 0.24 0.00 -0.04 1.21 1.40 1nkpA1 ILE 928 HG23 -0.16 -0.07 -0.11 -0.04 0.93 0.54 1nkpA1 ILE 928 HD13 0.04 -0.04 -0.15 -0.04 0.88 0.69 1nkpA1 PRO 929 HA -0.12 0.11 0.35 -0.51 4.44 4.27 1nkpA1 PRO 929 HB2 -0.14 -0.05 0.10 -0.04 2.28 2.15 1nkpA1 PRO 929 HB3 -0.08 0.03 0.08 -0.04 2.02 2.01 1nkpA1 PRO 929 HG2 -0.16 0.02 0.10 -0.04 2.03 1.96 1nkpA1 PRO 929 HG3 -0.16 0.09 0.07 -0.04 2.03 1.99 1nkpA1 PRO 929 HD2 -1.31 0.01 0.22 -0.04 3.68 2.56 1nkpA1 PRO 929 HD3 -1.05 0.43 0.32 -0.04 3.65 3.32 1nkpA1 GLU 930 H -0.16 0.13 -0.16 -0.55 8.60 7.86 1nkpA1 GLU 930 HA -0.04 0.05 0.34 -0.75 4.29 3.89 1nkpA1 GLU 930 HB2 -0.02 -0.00 0.09 -0.04 2.09 2.11 1nkpA1 GLU 930 HB3 -0.05 0.00 0.02 -0.04 1.99 1.93 1nkpA1 GLU 930 HG2 -0.01 0.03 -0.23 -0.04 2.34 2.08 1nkpA1 GLU 930 HG3 -0.01 -0.01 0.08 -0.04 2.34 2.36 1nkpA1 LEU 931 H -0.08 0.55 -0.59 -0.55 8.37 7.70 1nkpA1 LEU 931 HA -0.03 0.09 0.77 -0.75 4.35 4.43 1nkpA1 LEU 931 HB2 -0.04 0.30 0.09 -0.04 1.64 1.95 1nkpA1 LEU 931 HB3 -0.01 -0.02 0.13 -0.04 1.64 1.70 1nkpA1 LEU 931 HG -0.00 -0.04 -0.08 -0.04 1.64 1.48 1nkpA1 LEU 931 HD13 -0.03 -0.06 -0.28 -0.04 0.93 0.53 1nkpA1 LEU 931 HD23 0.02 0.01 -0.00 -0.04 0.89 0.88 1nkpA1 GLU 932 H -0.05 0.49 -0.19 -0.55 8.60 8.30 1nkpA1 GLU 932 HA -0.04 0.08 0.32 -0.75 4.29 3.90 1nkpA1 GLU 932 HB2 -0.04 0.27 0.20 -0.04 2.09 2.48 1nkpA1 GLU 932 HB3 -0.03 -0.12 0.07 -0.04 1.99 1.87 1nkpA1 GLU 932 HG2 -0.03 -0.04 -0.15 -0.04 2.34 2.09 1nkpA1 GLU 932 HG3 -0.03 0.02 0.04 -0.04 2.34 2.33 1nkpA1 ASN 933 H -0.03 0.13 -0.23 -0.55 8.53 7.85 1nkpA1 ASN 933 HA -0.03 0.22 0.91 -0.75 4.76 5.10 1nkpA1 ASN 933 HB2 -0.02 -0.00 0.11 -0.04 2.88 2.92 1nkpA1 ASN 933 HB3 -0.02 -0.02 0.20 -0.04 2.79 2.91 1nkpA1 ASN 933 HD21 -0.02 0.02 -0.05 -0.04 7.03 6.93 1nkpA1 ASN 933 HD22 -0.02 -0.00 -0.02 -0.04 7.74 7.65 1nkpA1 ASN 934 H -0.03 0.62 -0.45 -0.55 8.53 8.12 1nkpA1 ASN 934 HA -0.03 0.11 0.76 -0.75 4.76 4.84 1nkpA1 ASN 934 HB2 -0.02 0.02 -0.18 -0.04 2.88 2.67 1nkpA1 ASN 934 HB3 -0.02 0.08 0.15 -0.04 2.79 2.97 1nkpA1 ASN 934 HD21 -0.01 -0.03 -0.00 -0.04 7.03 6.95 1nkpA1 ASN 934 HD22 -0.01 0.06 0.01 -0.04 7.74 7.76 1nkpA1 GLU 935 H -0.06 0.18 -0.08 -0.55 8.60 8.11 1nkpA1 GLU 935 HA -0.10 0.17 0.42 -0.75 4.29 4.03 1nkpA1 GLU 935 HB2 -0.22 0.03 0.10 -0.04 2.09 1.95 1nkpA1 GLU 935 HB3 -0.11 0.05 0.09 -0.04 1.99 1.97 1nkpA1 GLU 935 HG2 -0.07 -0.10 -0.01 -0.04 2.34 2.12 1nkpA1 GLU 935 HG3 -0.12 0.02 -0.24 -0.04 2.34 1.96 1nkpA1 LYS 936 H -0.04 0.02 -0.39 -0.55 8.42 7.46 1nkpA1 LYS 936 HA -0.00 0.22 0.71 -0.75 4.32 4.49 1nkpA1 LYS 936 HB2 -0.02 -0.02 -0.01 -0.04 1.87 1.78 1nkpA1 LYS 936 HB3 -0.01 -0.01 0.09 -0.04 1.79 1.82 1nkpA1 LYS 936 HG2 -0.01 0.04 -0.04 -0.04 1.46 1.41 1nkpA1 LYS 936 HG3 -0.04 -0.05 -0.11 -0.04 1.46 1.22 1nkpA1 LYS 936 HD2 -0.02 -0.00 -0.02 -0.04 1.69 1.61 1nkpA1 LYS 936 HD3 -0.01 -0.01 -0.00 -0.04 1.68 1.62 1nkpA1 LYS 936 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.92 1nkpA1 LYS 936 HE3 -0.02 0.00 -0.03 -0.04 2.99 2.89 1nkpA1 ALA 937 H -0.01 0.40 -0.41 -0.55 8.40 7.84 1nkpA1 ALA 937 HA -0.00 -0.01 0.36 -0.75 4.34 3.93 1nkpA1 ALA 937 HB3 0.01 0.00 0.06 -0.04 1.41 1.44 1nkpA1 PRO 938 HA -0.06 0.16 0.50 -0.51 4.44 4.53 1nkpA1 PRO 938 HB2 -0.05 -0.15 0.10 -0.04 2.28 2.14 1nkpA1 PRO 938 HB3 -0.04 0.12 0.17 -0.04 2.02 2.23 1nkpA1 PRO 938 HG2 -0.02 -0.17 0.09 -0.04 2.03 1.89 1nkpA1 PRO 938 HG3 -0.02 0.09 0.10 -0.04 2.03 2.16 1nkpA1 PRO 938 HD2 -0.01 0.06 0.23 -0.04 3.68 3.92 1nkpA1 PRO 938 HD3 -0.01 0.23 0.20 -0.04 3.65 4.03 1nkpA1 LYS 939 H -0.20 0.18 0.18 -0.55 8.42 8.03 1nkpA1 LYS 939 HA -0.44 0.16 0.41 -0.75 4.32 3.70 1nkpA1 LYS 939 HB2 -0.26 -0.05 0.16 -0.04 1.87 1.67 1nkpA1 LYS 939 HB3 -0.55 0.03 0.03 -0.04 1.79 1.25 1nkpA1 LYS 939 HG2 -1.55 0.06 0.07 -0.04 1.46 -0.00 1nkpA1 LYS 939 HG3 -0.46 0.01 0.13 -0.04 1.46 1.09 1nkpA1 LYS 939 HD2 -0.24 -0.02 0.04 -0.04 1.69 1.44 1nkpA1 LYS 939 HD3 -0.45 0.01 0.02 -0.04 1.68 1.21 1nkpA1 LYS 939 HE2 -0.09 0.01 0.01 -0.04 2.99 2.87 1nkpA1 LYS 939 HE3 -0.37 0.03 0.00 -0.04 2.99 2.61 1nkpA1 VAL 940 H -0.06 0.11 -0.12 -0.55 8.24 7.62 1nkpA1 VAL 940 HA 0.04 0.09 0.41 -0.75 4.13 3.92 1nkpA1 VAL 940 HB -0.00 0.02 0.09 -0.04 2.12 2.19 1nkpA1 VAL 940 HG13 -0.01 0.01 -0.07 -0.04 0.97 0.86 1nkpA1 VAL 940 HG23 0.02 0.01 0.01 -0.04 0.95 0.95 1nkpA1 VAL 941 H -0.01 0.18 -0.38 -0.55 8.24 7.48 1nkpA1 VAL 941 HA 0.02 0.05 0.47 -0.75 4.13 3.92 1nkpA1 VAL 941 HB 0.00 0.15 0.03 -0.04 2.12 2.26 1nkpA1 VAL 941 HG13 0.01 0.01 -0.08 -0.04 0.97 0.87 1nkpA1 VAL 941 HG23 0.00 -0.02 0.01 -0.04 0.95 0.90 1nkpA1 ILE 942 H 0.03 0.46 -0.21 -0.55 8.25 7.98 1nkpA1 ILE 942 HA 0.07 0.05 0.35 -0.75 4.18 3.90 1nkpA1 ILE 942 HB 0.21 0.08 0.14 -0.04 1.89 2.27 1nkpA1 ILE 942 HG12 0.10 -0.02 -0.01 -0.04 1.49 1.52 1nkpA1 ILE 942 HG13 0.05 0.13 -0.10 -0.04 1.21 1.25 1nkpA1 ILE 942 HG23 0.20 0.00 -0.12 -0.04 0.93 0.97 1nkpA1 ILE 942 HD13 0.16 0.02 -0.09 -0.04 0.88 0.93 1nkpA1 LEU 943 H 0.13 0.47 -0.16 -0.55 8.37 8.27 1nkpA1 LEU 943 HA 0.10 0.05 0.40 -0.75 4.35 4.15 1nkpA1 LEU 943 HB2 0.09 0.06 0.19 -0.04 1.64 1.94 1nkpA1 LEU 943 HB3 0.08 -0.03 0.00 -0.04 1.64 1.65 1nkpA1 LEU 943 HG 0.34 0.16 0.06 -0.04 1.64 2.16 1nkpA1 LEU 943 HD13 0.16 -0.03 -0.04 -0.04 0.93 0.97 1nkpA1 LEU 943 HD23 0.08 -0.00 -0.01 -0.04 0.89 0.92 1nkpA1 LYS 944 H 0.05 0.59 0.00 -0.55 8.42 8.51 1nkpA1 LYS 944 HA 0.04 0.00 0.40 -0.75 4.32 4.01 1nkpA1 LYS 944 HB2 0.03 0.07 0.16 -0.04 1.87 2.09 1nkpA1 LYS 944 HB3 0.03 -0.04 0.03 -0.04 1.79 1.77 1nkpA1 LYS 944 HG2 0.03 -0.04 0.06 -0.04 1.46 1.47 1nkpA1 LYS 944 HG3 0.03 0.08 0.14 -0.04 1.46 1.67 1nkpA1 LYS 944 HD2 0.02 -0.00 -0.05 -0.04 1.69 1.61 1nkpA1 LYS 944 HD3 0.02 -0.02 -0.00 -0.04 1.68 1.64 1nkpA1 LYS 944 HE2 0.02 -0.00 0.00 -0.04 2.99 2.96 1nkpA1 LYS 944 HE3 0.02 -0.02 -0.00 -0.04 2.99 2.95 1nkpA1 LYS 945 H 0.05 0.61 -0.26 -0.55 8.42 8.26 1nkpA1 LYS 945 HA 0.05 0.00 0.58 -0.75 4.32 4.20 1nkpA1 LYS 945 HB2 0.03 0.19 0.09 -0.04 1.87 2.14 1nkpA1 LYS 945 HB3 0.03 -0.09 0.01 -0.04 1.79 1.70 1nkpA1 LYS 945 HG2 0.03 -0.06 -0.01 -0.04 1.46 1.38 1nkpA1 LYS 945 HG3 0.03 0.04 0.05 -0.04 1.46 1.53 1nkpA1 LYS 945 HD2 0.01 0.04 -0.10 -0.04 1.69 1.60 1nkpA1 LYS 945 HD3 0.01 -0.03 -0.09 -0.04 1.68 1.52 1nkpA1 LYS 945 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.90 1nkpA1 LYS 945 HE3 0.00 0.03 -0.04 -0.04 2.99 2.94 1nkpA1 ALA 946 H 0.07 0.62 -0.12 -0.55 8.40 8.42 1nkpA1 ALA 946 HA 0.12 0.03 0.47 -0.75 4.34 4.20 1nkpA1 ALA 946 HB3 0.07 0.03 0.10 -0.04 1.41 1.57 1nkpA1 THR 947 H 0.06 0.52 -0.18 -0.55 8.28 8.13 1nkpA1 THR 947 HA 0.04 0.01 0.40 -0.75 4.39 4.08 1nkpA1 THR 947 HB 0.04 0.15 0.18 -0.04 4.32 4.65 1nkpA1 THR 947 HG23 0.02 -0.02 -0.08 -0.04 1.22 1.10 1nkpA1 ALA 948 H 0.06 0.56 -0.04 -0.55 8.40 8.42 1nkpA1 ALA 948 HA 0.04 -0.01 0.41 -0.75 4.34 4.03 1nkpA1 ALA 948 HB3 0.06 0.02 0.14 -0.04 1.41 1.59 1nkpA1 TYR 949 H 0.18 0.64 -0.20 -0.55 8.29 8.36 1nkpA1 TYR 949 HA 0.01 -0.03 0.40 -0.75 4.56 4.18 1nkpA1 TYR 949 HB2 0.01 0.00 0.17 -0.04 3.06 3.21 1nkpA1 TYR 949 HB3 0.01 0.14 0.19 -0.04 2.98 3.28 1nkpA1 TYR 949 HD2 0.01 -0.00 0.03 -0.04 7.15 7.15 1nkpA1 TYR 949 HE2 0.01 0.02 0.06 -0.04 6.85 6.90 1nkpA1 ILE 950 H 0.06 0.59 -0.14 -0.55 8.25 8.21 1nkpA1 ILE 950 HA -0.16 0.02 0.46 -0.75 4.18 3.74 1nkpA1 ILE 950 HB 0.01 0.11 0.20 -0.04 1.89 2.17 1nkpA1 ILE 950 HG12 0.01 -0.06 0.06 -0.04 1.49 1.46 1nkpA1 ILE 950 HG13 0.07 0.19 0.12 -0.04 1.21 1.55 1nkpA1 ILE 950 HG23 -0.03 -0.03 -0.10 -0.04 0.93 0.74 1nkpA1 ILE 950 HD13 0.03 -0.03 -0.05 -0.04 0.88 0.79 1nkpA1 LEU 951 H -0.01 0.63 -0.04 -0.55 8.37 8.40 1nkpA1 LEU 951 HA -0.03 -0.02 0.46 -0.75 4.35 4.01 1nkpA1 LEU 951 HB2 -0.00 0.19 0.20 -0.04 1.64 1.99 1nkpA1 LEU 951 HB3 -0.01 -0.07 0.05 -0.04 1.64 1.57 1nkpA1 LEU 951 HG -0.01 -0.06 0.06 -0.04 1.64 1.59 1nkpA1 LEU 951 HD13 -0.00 0.13 0.05 -0.04 0.93 1.07 1nkpA1 LEU 951 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 1nkpA1 SER 952 H -0.06 0.49 -0.26 -0.55 8.46 8.08 1nkpA1 SER 952 HA -0.04 -0.00 0.46 -0.75 4.49 4.15 1nkpA1 SER 952 HB2 -0.02 -0.07 0.09 -0.04 3.95 3.91 1nkpA1 SER 952 HB3 -0.00 0.05 0.12 -0.04 3.93 4.06 1nkpA1 VAL 953 H -0.23 0.49 -0.12 -0.55 8.24 7.83 1nkpA1 VAL 953 HA -0.14 0.03 0.52 -0.75 4.13 3.78 1nkpA1 VAL 953 HB -0.25 0.13 0.24 -0.04 2.12 2.20 1nkpA1 VAL 953 HG13 -0.11 -0.02 -0.07 -0.04 0.97 0.74 1nkpA1 VAL 953 HG23 -0.55 0.03 0.07 -0.04 0.95 0.46 1nkpA1 GLN 954 H -0.08 0.52 -0.09 -0.55 8.47 8.27 1nkpA1 GLN 954 HA -0.04 0.05 0.51 -0.75 4.36 4.12 1nkpA1 GLN 954 HB2 -0.04 0.08 0.18 -0.04 2.15 2.34 1nkpA1 GLN 954 HB3 -0.03 -0.05 0.07 -0.04 2.02 1.97 1nkpA1 GLN 954 HG2 -0.04 -0.05 0.04 -0.04 2.40 2.31 1nkpA1 GLN 954 HG3 -0.06 0.32 0.13 -0.04 2.39 2.74 1nkpA1 GLN 954 HE21 -0.02 -0.02 -0.02 -0.04 6.97 6.87 1nkpA1 GLN 954 HE22 -0.02 -0.01 -0.01 -0.04 7.69 7.61 1nkpA1 ALA 955 H -0.04 0.62 0.00 -0.55 8.40 8.44 1nkpA1 ALA 955 HA -0.02 0.00 0.46 -0.75 4.34 4.02 1nkpA1 ALA 955 HB3 -0.02 0.03 0.13 -0.04 1.41 1.51 1nkpA1 GLU 956 H -0.04 0.46 -0.40 -0.55 8.60 8.07 1nkpA1 GLU 956 HA -0.02 -0.02 0.44 -0.75 4.29 3.93 1nkpA1 GLU 956 HB2 -0.05 0.39 0.26 -0.04 2.09 2.66 1nkpA1 GLU 956 HB3 -0.05 0.15 0.15 -0.04 1.99 2.20 1nkpA1 GLU 956 HG2 -0.02 -0.05 0.04 -0.04 2.34 2.27 1nkpA1 GLU 956 HG3 -0.01 -0.06 0.10 -0.04 2.34 2.33 1nkpA1 GLU 957 H -0.03 0.40 -0.37 -0.55 8.60 8.05 1nkpA1 GLU 957 HA -0.02 0.04 0.61 -0.75 4.29 4.16 1nkpA1 GLU 957 HB2 -0.03 0.06 0.16 -0.04 2.09 2.24 1nkpA1 GLU 957 HB3 -0.02 0.17 0.23 -0.04 1.99 2.32 1nkpA1 GLU 957 HG2 -0.01 -0.06 -0.19 -0.04 2.34 2.04 1nkpA1 GLU 957 HG3 -0.01 -0.03 0.07 -0.04 2.34 2.32 1nkpA1 GLN 958 H -0.02 0.50 -0.01 -0.55 8.47 8.39 1nkpA1 GLN 958 HA -0.01 0.01 0.44 -0.75 4.36 4.04 1nkpA1 GLN 958 HB2 -0.01 0.17 0.20 -0.04 2.15 2.47 1nkpA1 GLN 958 HB3 -0.01 -0.05 0.07 -0.04 2.02 1.99 1nkpA1 GLN 958 HG2 -0.02 0.18 0.10 -0.04 2.40 2.62 1nkpA1 GLN 958 HG3 -0.01 -0.03 0.04 -0.04 2.39 2.34 1nkpA1 GLN 958 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.90 1nkpA1 GLN 958 HE22 -0.01 0.03 -0.02 -0.04 7.69 7.65 1nkpA1 LYS 959 H -0.01 0.39 -0.36 -0.55 8.42 7.88 1nkpA1 LYS 959 HA -0.01 0.06 0.55 -0.75 4.32 4.16 1nkpA1 LYS 959 HB2 -0.01 0.07 0.10 -0.04 1.87 1.99 1nkpA1 LYS 959 HB3 -0.01 0.13 0.12 -0.04 1.79 1.99 1nkpA1 LYS 959 HG2 -0.00 -0.07 -0.06 -0.04 1.46 1.29 1nkpA1 LYS 959 HG3 -0.00 -0.01 0.04 -0.04 1.46 1.44 1nkpA1 LYS 959 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.62 1nkpA1 LYS 959 HD3 -0.00 0.02 0.01 -0.04 1.68 1.66 1nkpA1 LYS 959 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.94 1nkpA1 LYS 959 HE3 -0.00 0.10 -0.00 -0.04 2.99 3.04 1nkpA1 LEU 960 H -0.01 0.44 -0.09 -0.55 8.37 8.16 1nkpA1 LEU 960 HA -0.00 0.01 0.48 -0.75 4.35 4.08 1nkpA1 LEU 960 HB2 -0.01 0.11 0.22 -0.04 1.64 1.92 1nkpA1 LEU 960 HB3 -0.01 -0.06 0.09 -0.04 1.64 1.62 1nkpA1 LEU 960 HG -0.01 0.43 0.24 -0.04 1.64 2.26 1nkpA1 LEU 960 HD13 -0.01 -0.02 0.03 -0.04 0.93 0.89 1nkpA1 LEU 960 HD23 -0.00 -0.03 0.04 -0.04 0.89 0.85 1nkpA1 ILE 961 H -0.01 0.59 -0.19 -0.55 8.25 8.09 1nkpA1 ILE 961 HA -0.01 0.03 0.51 -0.75 4.18 3.96 1nkpA1 ILE 961 HB -0.01 0.04 0.10 -0.04 1.89 1.97 1nkpA1 ILE 961 HG12 -0.01 0.00 -0.01 -0.04 1.49 1.43 1nkpA1 ILE 961 HG13 -0.01 -0.03 -0.14 -0.04 1.21 1.00 1nkpA1 ILE 961 HG23 -0.01 0.00 0.09 -0.04 0.93 0.97 1nkpA1 ILE 961 HD13 -0.00 -0.01 0.05 -0.04 0.88 0.87 1nkpA1 SER 962 H -0.01 0.37 -0.28 -0.55 8.46 8.00 1nkpA1 SER 962 HA -0.00 0.02 0.46 -0.75 4.49 4.22 1nkpA1 SER 962 HB2 -0.00 0.09 0.19 -0.04 3.95 4.18 1nkpA1 SER 962 HB3 -0.00 0.14 0.21 -0.04 3.93 4.24 1nkpA1 GLU 963 H -0.00 0.48 -0.16 -0.55 8.60 8.37 1nkpA1 GLU 963 HA -0.00 0.04 0.49 -0.75 4.29 4.06 1nkpA1 GLU 963 HB2 -0.00 0.05 0.12 -0.04 2.09 2.21 1nkpA1 GLU 963 HB3 -0.00 0.09 0.19 -0.04 1.99 2.22 1nkpA1 GLU 963 HG2 -0.00 -0.02 -0.21 -0.04 2.34 2.07 1nkpA1 GLU 963 HG3 -0.00 -0.04 0.04 -0.04 2.34 2.30 1nkpA1 GLU 964 H -0.00 0.60 -0.04 -0.55 8.60 8.61 1nkpA1 GLU 964 HA -0.00 0.00 0.45 -0.75 4.29 3.99 1nkpA1 GLU 964 HB2 -0.00 0.06 0.16 -0.04 2.09 2.27 1nkpA1 GLU 964 HB3 -0.00 0.09 0.17 -0.04 1.99 2.20 1nkpA1 GLU 964 HG2 -0.00 -0.02 -0.17 -0.04 2.34 2.11 1nkpA1 GLU 964 HG3 -0.00 -0.05 0.07 -0.04 2.34 2.32 1nkpA1 ASP 965 H -0.00 0.50 -0.26 -0.55 8.40 8.08 1nkpA1 ASP 965 HA -0.00 0.00 0.43 -0.75 4.63 4.31 1nkpA1 ASP 965 HB2 -0.00 0.06 0.15 -0.04 2.71 2.88 1nkpA1 ASP 965 HB3 -0.00 0.16 0.15 -0.04 2.70 2.96 1nkpA1 LEU 966 H -0.00 0.40 -0.27 -0.55 8.37 7.95 1nkpA1 LEU 966 HA -0.00 0.02 0.50 -0.75 4.35 4.11 1nkpA1 LEU 966 HB2 -0.00 0.16 0.26 -0.04 1.64 2.02 1nkpA1 LEU 966 HB3 -0.00 -0.06 0.01 -0.04 1.64 1.54 1nkpA1 LEU 966 HG -0.00 0.12 0.10 -0.04 1.64 1.81 1nkpA1 LEU 966 HD13 -0.00 -0.02 -0.02 -0.04 0.93 0.85 1nkpA1 LEU 966 HD23 -0.00 -0.02 0.03 -0.04 0.89 0.85 1nkpA1 LEU 967 H -0.00 0.67 0.02 -0.55 8.37 8.51 1nkpA1 LEU 967 HA 0.00 0.01 0.46 -0.75 4.35 4.07 1nkpA1 LEU 967 HB2 0.00 0.10 0.19 -0.04 1.64 1.88 1nkpA1 LEU 967 HB3 0.00 -0.05 0.05 -0.04 1.64 1.59 1nkpA1 LEU 967 HG 0.00 0.20 0.06 -0.04 1.64 1.86 1nkpA1 LEU 967 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.85 1nkpA1 LEU 967 HD23 0.00 -0.02 0.02 -0.04 0.89 0.85 1nkpA1 ARG 968 H -0.00 0.59 -0.21 -0.55 8.46 8.28 1nkpA1 ARG 968 HA 0.00 0.00 0.48 -0.75 4.34 4.07 1nkpA1 ARG 968 HB2 -0.00 0.14 0.20 -0.04 1.90 2.20 1nkpA1 ARG 968 HB3 -0.00 -0.05 0.01 -0.04 1.80 1.72 1nkpA1 ARG 968 HG2 -0.00 -0.07 0.05 -0.04 1.67 1.61 1nkpA1 ARG 968 HG3 -0.00 0.19 0.09 -0.04 1.67 1.91 1nkpA1 ARG 968 HD2 -0.00 0.01 -0.04 -0.04 3.22 3.15 1nkpA1 ARG 968 HD3 -0.00 -0.03 0.01 -0.04 3.22 3.15 1nkpA1 LYS 969 H -0.00 0.53 -0.05 -0.55 8.42 8.34 1nkpA1 LYS 969 HA -0.01 -0.00 0.43 -0.75 4.32 3.99 1nkpA1 LYS 969 HB2 -0.01 0.07 0.17 -0.04 1.87 2.07 1nkpA1 LYS 969 HB3 -0.00 0.10 0.12 -0.04 1.79 1.96 1nkpA1 LYS 969 HG2 -0.01 -0.03 -0.02 -0.04 1.46 1.35 1nkpA1 LYS 969 HG3 -0.01 -0.03 0.08 -0.04 1.46 1.45 1nkpA1 LYS 969 HD2 -0.01 0.00 0.02 -0.04 1.69 1.66 1nkpA1 LYS 969 HD3 -0.01 0.02 0.00 -0.04 1.68 1.65 1nkpA1 LYS 969 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1nkpA1 LYS 969 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.93 1nkpA1 ARG 970 H 0.00 0.45 -0.40 -0.55 8.46 7.96 1nkpA1 ARG 970 HA 0.01 0.00 0.44 -0.75 4.34 4.03 1nkpA1 ARG 970 HB2 0.00 0.04 0.12 -0.04 1.90 2.02 1nkpA1 ARG 970 HB3 0.00 0.17 0.23 -0.04 1.80 2.17 1nkpA1 ARG 970 HG2 0.00 -0.02 -0.01 -0.04 1.67 1.61 1nkpA1 ARG 970 HG3 0.01 -0.04 -0.23 -0.04 1.67 1.37 1nkpA1 ARG 970 HD2 0.01 -0.04 0.08 -0.04 3.22 3.23 1nkpA1 ARG 970 HD3 0.01 0.01 0.02 -0.04 3.22 3.21 1nkpA1 ARG 971 H 0.00 0.60 -0.03 -0.55 8.46 8.48 1nkpA1 ARG 971 HA 0.01 -0.01 0.44 -0.75 4.34 4.02 1nkpA1 ARG 971 HB2 0.01 0.07 0.18 -0.04 1.90 2.12 1nkpA1 ARG 971 HB3 0.01 0.10 0.23 -0.04 1.80 2.10 1nkpA1 ARG 971 HG2 0.01 -0.04 -0.17 -0.04 1.67 1.43 1nkpA1 ARG 971 HG3 0.01 -0.03 0.05 -0.04 1.67 1.65 1nkpA1 ARG 971 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.15 1nkpA1 ARG 971 HD3 0.00 0.00 0.02 -0.04 3.22 3.20 1nkpA1 GLU 972 H 0.01 0.54 -0.04 -0.55 8.60 8.56 1nkpA1 GLU 972 HA 0.02 -0.01 0.41 -0.75 4.29 3.96 1nkpA1 GLU 972 HB2 -0.01 0.12 0.11 -0.04 2.09 2.28 1nkpA1 GLU 972 HB3 -0.00 -0.04 0.03 -0.04 1.99 1.94 1nkpA1 GLU 972 HG2 0.00 0.13 0.08 -0.04 2.34 2.51 1nkpA1 GLU 972 HG3 -0.01 -0.02 0.03 -0.04 2.34 2.30 1nkpA1 GLN 973 H 0.01 0.43 -0.39 -0.55 8.47 7.98 1nkpA1 GLN 973 HA 0.05 -0.00 0.47 -0.75 4.36 4.13 1nkpA1 GLN 973 HB2 0.02 0.21 0.25 -0.04 2.15 2.59 1nkpA1 GLN 973 HB3 0.03 -0.08 0.03 -0.04 2.02 1.97 1nkpA1 GLN 973 HG2 -0.00 -0.08 0.05 -0.04 2.40 2.32 1nkpA1 GLN 973 HG3 -0.00 0.30 0.14 -0.04 2.39 2.78 1nkpA1 GLN 973 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.89 1nkpA1 GLN 973 HE22 0.02 -0.02 0.00 -0.04 7.69 7.65 1nkpA1 LEU 974 H 0.03 0.62 0.02 -0.55 8.37 8.48 1nkpA1 LEU 974 HA 0.03 0.00 0.45 -0.75 4.35 4.07 1nkpA1 LEU 974 HB2 0.02 0.17 0.25 -0.04 1.64 2.03 1nkpA1 LEU 974 HB3 0.01 -0.06 0.02 -0.04 1.64 1.57 1nkpA1 LEU 974 HG 0.01 -0.04 0.02 -0.04 1.64 1.60 1nkpA1 LEU 974 HD13 0.01 -0.02 0.03 -0.04 0.93 0.92 1nkpA1 LEU 974 HD23 0.01 0.02 -0.01 -0.04 0.89 0.87 1nkpA1 LYS 975 H 0.03 0.57 -0.10 -0.55 8.42 8.37 1nkpA1 LYS 975 HA 0.02 0.00 0.47 -0.75 4.32 4.05 1nkpA1 LYS 975 HB2 0.04 0.11 0.16 -0.04 1.87 2.14 1nkpA1 LYS 975 HB3 0.03 -0.04 0.03 -0.04 1.79 1.76 1nkpA1 LYS 975 HG2 0.01 -0.04 0.03 -0.04 1.46 1.42 1nkpA1 LYS 975 HG3 0.02 0.15 0.02 -0.04 1.46 1.61 1nkpA1 LYS 975 HD2 0.02 -0.01 -0.03 -0.04 1.69 1.63 1nkpA1 LYS 975 HD3 0.02 -0.02 -0.00 -0.04 1.68 1.64 1nkpA1 LYS 975 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1nkpA1 LYS 975 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.92 1nkpA1 HIS 976 H 0.13 0.60 -0.16 -0.55 8.41 8.44 1nkpA1 HIS 976 HA -0.00 -0.02 0.41 -0.75 4.63 4.26 1nkpA1 HIS 976 HB2 -0.00 0.05 0.16 -0.04 3.26 3.43 1nkpA1 HIS 976 HB3 -0.00 0.17 0.21 -0.04 3.20 3.53 1nkpA1 HIS 976 HD2 -0.00 -0.02 0.06 -0.04 6.97 6.96 1nkpA1 HIS 976 HE1 -0.00 -0.02 -0.01 -0.04 7.75 7.68 1nkpA1 LYS 977 H 0.05 0.46 -0.31 -0.55 8.42 8.06 1nkpA1 LYS 977 HA -0.09 0.01 0.49 -0.75 4.32 3.97 1nkpA1 LYS 977 HB2 0.02 0.02 0.13 -0.04 1.87 2.00 1nkpA1 LYS 977 HB3 0.00 0.19 0.20 -0.04 1.79 2.15 1nkpA1 LYS 977 HG2 -0.00 -0.03 -0.00 -0.04 1.46 1.39 1nkpA1 LYS 977 HG3 -0.02 -0.02 -0.16 -0.04 1.46 1.23 1nkpA1 LYS 977 HD2 -0.03 -0.02 0.08 -0.04 1.69 1.68 1nkpA1 LYS 977 HD3 0.00 -0.00 0.02 -0.04 1.68 1.66 1nkpA1 LYS 977 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.93 1nkpA1 LYS 977 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.93 1nkpA1 LEU 978 H -0.01 0.48 -0.05 -0.55 8.37 8.24 1nkpA1 LEU 978 HA -0.02 0.02 0.42 -0.75 4.35 4.02 1nkpA1 LEU 978 HB2 -0.00 0.15 0.20 -0.04 1.64 1.95 1nkpA1 LEU 978 HB3 -0.01 -0.06 0.02 -0.04 1.64 1.55 1nkpA1 LEU 978 HG 0.00 0.24 0.09 -0.04 1.64 1.93 1nkpA1 LEU 978 HD13 0.00 -0.03 -0.01 -0.04 0.93 0.85 1nkpA1 LEU 978 HD23 -0.00 -0.02 0.01 -0.04 0.89 0.83 1nkpA1 GLU 979 H -0.05 0.46 -0.24 -0.55 8.60 8.23 1nkpA1 GLU 979 HA -0.03 -0.01 0.42 -0.75 4.29 3.92 1nkpA1 GLU 979 HB2 -0.10 0.16 0.10 -0.04 2.09 2.22 1nkpA1 GLU 979 HB3 -0.03 -0.06 0.05 -0.04 1.99 1.91 1nkpA1 GLU 979 HG2 -0.00 -0.08 0.02 -0.04 2.34 2.24 1nkpA1 GLU 979 HG3 -0.00 0.20 0.10 -0.04 2.34 2.59 1nkpA1 GLN 980 H -0.13 0.31 -0.29 -0.55 8.47 7.81 1nkpA1 GLN 980 HA -0.09 0.03 0.53 -0.75 4.36 4.07 1nkpA1 GLN 980 HB2 -0.11 0.09 0.14 -0.04 2.15 2.24 1nkpA1 GLN 980 HB3 -0.09 -0.07 0.07 -0.04 2.02 1.88 1nkpA1 GLN 980 HG2 -0.28 -0.09 0.04 -0.04 2.40 2.03 1nkpA1 GLN 980 HG3 -0.41 0.50 0.22 -0.04 2.39 2.66 1nkpA1 GLN 980 HE21 -0.03 -0.05 -0.01 -0.04 6.97 6.84 1nkpA1 GLN 980 HE22 -0.08 -0.01 0.01 -0.04 7.69 7.57 1nkpA1 LEU 981 H -0.05 0.41 -0.09 -0.55 8.37 8.10 1nkpA1 LEU 981 HA -0.03 -0.01 0.51 -0.75 4.35 4.07 1nkpA1 LEU 981 HB2 -0.02 0.07 0.14 -0.04 1.64 1.79 1nkpA1 LEU 981 HB3 -0.02 -0.03 0.06 -0.04 1.64 1.61 1nkpA1 LEU 981 HG -0.03 0.21 0.09 -0.04 1.64 1.87 1nkpA1 LEU 981 HD13 -0.01 -0.04 -0.05 -0.04 0.93 0.78 1nkpA1 LEU 981 HD23 -0.02 -0.03 -0.00 -0.04 0.89 0.80 1nkpA1 GLY 982 H -0.03 0.28 -0.22 -0.55 8.43 7.92 1nkpA1 GLY 982 HA2 -0.02 -0.05 0.33 -0.51 4.01 3.76 1nkpA1 GLY 982 HA3 -0.02 0.06 0.39 -0.51 4.01 3.94 1nkpA1 GLY 983 H -0.01 0.02 0.12 -0.55 8.43 8.02 1nkpA1 GLY 983 HA2 -0.01 0.09 0.45 -0.51 4.01 4.03 1nkpA1 GLY 983 HA3 -0.01 -0.02 0.33 -0.51 4.01 3.80 1nkpA1 CYS 984 H -0.00 0.09 0.06 -0.55 8.50 8.09 1nkpA1 CYS 984 HA -0.00 0.24 0.39 -0.75 4.58 4.45 1nkpA1 CYS 984 HB2 -0.00 -0.03 0.10 -0.04 2.97 3.00 1nkpA1 CYS 984 HB3 -0.00 0.02 0.07 -0.04 2.97 3.01