============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 4 1.000 -21.846 -17.776 -12.330 -99.200 -91.000 TRP 10 1.040 -19.345 -17.912 -7.887 -99.200 -91.000 TRP6 10 1.020 -17.970 -17.246 -6.089 -99.200 -91.000 TYR 19 0.840 -21.033 -17.262 3.902 -99.200 -91.000 HIS 22 0.900 -20.025 -12.463 5.533 -99.200 -91.000 PHE 23 1.000 -17.068 -13.995 -1.549 -99.200 -91.000 TYR 28 0.840 -11.438 -10.864 -2.244 -99.200 -91.000 HIS 52 0.900 -22.600 -22.361 4.977 -99.200 -91.000 TYR 58 0.840 -16.330 -29.203 -6.738 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kkaD1 GLY 903 HA2 -0.03 -0.06 0.12 -0.51 4.01 3.53 3kkaD1 GLY 903 HA3 -0.03 0.03 0.20 -0.51 4.01 3.70 3kkaD1 VAL 904 H -0.02 0.22 0.13 -0.55 8.24 8.01 3kkaD1 VAL 904 HA -0.06 0.27 0.77 -0.75 4.13 4.35 3kkaD1 VAL 904 HB 0.05 -0.03 0.05 -0.04 2.12 2.15 3kkaD1 VAL 904 HG13 -0.05 0.02 -0.15 -0.04 0.97 0.75 3kkaD1 VAL 904 HG23 0.04 -0.04 -0.02 -0.04 0.95 0.88 3kkaD1 PRO 905 HA -0.18 0.09 0.10 -0.51 4.44 3.95 3kkaD1 PRO 905 HB2 -0.43 -0.01 0.14 -0.04 2.28 1.94 3kkaD1 PRO 905 HB3 -0.22 0.04 0.09 -0.04 2.02 1.89 3kkaD1 PRO 905 HG2 -1.06 -0.00 -0.06 -0.04 2.03 0.87 3kkaD1 PRO 905 HG3 -0.30 0.06 0.04 -0.04 2.03 1.78 3kkaD1 PRO 905 HD2 -0.19 0.09 0.11 -0.04 3.68 3.66 3kkaD1 PRO 905 HD3 -0.15 0.20 0.16 -0.04 3.65 3.82 3kkaD1 PHE 906 H -0.03 0.40 -0.78 -0.55 8.34 7.38 3kkaD1 PHE 906 HA 0.03 0.10 0.92 -0.75 4.62 4.92 3kkaD1 PHE 906 HB2 0.02 0.04 -0.03 -0.04 3.15 3.14 3kkaD1 PHE 906 HB3 0.09 -0.14 -0.01 -0.04 3.06 2.96 3kkaD1 PHE 906 HD2 0.02 -0.03 -0.19 -0.04 7.28 7.04 3kkaD1 PHE 906 HE2 0.08 0.04 -0.09 -0.04 7.38 7.38 3kkaD1 PHE 906 HZ 0.14 0.05 -0.06 -0.04 7.32 7.40 3kkaD1 ARG 907 H 0.15 0.10 0.17 -0.55 8.46 8.32 3kkaD1 ARG 907 HA 0.06 0.23 0.70 -0.75 4.34 4.57 3kkaD1 THR 908 H 0.14 0.01 0.07 -0.55 8.28 7.95 3kkaD1 THR 908 HA 0.07 0.31 0.87 -0.75 4.39 4.89 3kkaD1 THR 908 HB 0.05 0.01 0.18 -0.04 4.32 4.52 3kkaD1 THR 908 HG23 0.05 0.06 -0.16 -0.04 1.22 1.13 3kkaD1 VAL 909 H 0.06 0.29 0.09 -0.55 8.24 8.13 3kkaD1 VAL 909 HA 0.12 0.14 0.47 -0.75 4.13 4.11 3kkaD1 VAL 909 HB 0.06 -0.01 0.04 -0.04 2.12 2.16 3kkaD1 VAL 909 HG13 -0.09 0.03 -0.11 -0.04 0.97 0.76 3kkaD1 VAL 909 HG23 0.08 0.08 -0.28 -0.04 0.95 0.78 3kkaD1 SER 910 H 0.03 0.11 -0.11 -0.55 8.46 7.94 3kkaD1 SER 910 HA -0.05 0.09 0.45 -0.75 4.49 4.23 3kkaD1 SER 910 HB2 0.02 0.03 0.09 -0.04 3.95 4.06 3kkaD1 SER 910 HB3 0.02 0.02 -0.02 -0.04 3.93 3.91 3kkaD1 GLU 911 H 0.06 0.02 -0.23 -0.55 8.60 7.90 3kkaD1 GLU 911 HA 0.05 0.10 0.35 -0.75 4.29 4.03 3kkaD1 GLU 911 HB2 0.24 0.00 0.15 -0.04 2.09 2.44 3kkaD1 GLU 911 HB3 0.30 0.14 0.05 -0.04 1.99 2.44 3kkaD1 GLU 911 HG2 0.09 -0.07 0.10 -0.04 2.34 2.41 3kkaD1 GLU 911 HG3 0.13 -0.13 0.16 -0.04 2.34 2.46 3kkaD1 TRP 912 H 0.03 0.36 -0.23 -0.55 7.97 7.58 3kkaD1 TRP 912 HA -1.66 0.08 0.36 -0.75 4.62 2.64 3kkaD1 TRP 912 HB2 -0.69 -0.00 0.04 -0.04 3.23 2.54 3kkaD1 TRP 912 HB3 -0.39 0.09 0.12 -0.04 3.23 3.00 3kkaD1 TRP 912 HD1 -0.90 0.00 -0.04 -0.04 7.22 6.24 3kkaD1 TRP 912 HE1 -0.17 0.01 -0.17 -0.04 10.20 9.83 3kkaD1 TRP 912 HE3 -0.44 -0.01 -0.01 -0.04 7.59 7.10 3kkaD1 TRP 912 HZ2 -0.10 0.04 -0.11 -0.04 7.44 7.24 3kkaD1 TRP 912 HZ3 -0.87 -0.01 -0.07 -0.04 7.13 6.14 3kkaD1 TRP 912 HH2 -0.05 0.02 -0.08 -0.04 7.19 7.04 3kkaD1 LEU 913 H -0.31 0.49 -0.22 -0.55 8.37 7.79 3kkaD1 LEU 913 HA -1.01 0.09 0.18 -0.75 4.35 2.85 3kkaD1 LEU 913 HB2 -0.28 0.03 0.02 -0.04 1.64 1.37 3kkaD1 LEU 913 HB3 -0.33 -0.15 -0.55 -0.04 1.64 0.57 3kkaD1 LEU 913 HG -0.73 0.13 -0.04 -0.04 1.64 0.96 3kkaD1 LEU 913 HD13 -0.26 -0.01 -0.18 -0.04 0.93 0.44 3kkaD1 LEU 913 HD23 -1.02 0.02 -0.11 -0.04 0.89 -0.26 3kkaD1 GLU 914 H -0.18 0.66 -0.18 -0.55 8.60 8.36 3kkaD1 GLU 914 HA -0.11 -0.13 0.49 -0.75 4.29 3.79 3kkaD1 GLU 914 HB2 -0.04 0.13 0.17 -0.04 2.09 2.31 3kkaD1 GLU 914 HB3 -0.03 0.01 0.01 -0.04 1.99 1.95 3kkaD1 GLU 914 HG2 -0.04 -0.04 0.05 -0.04 2.34 2.27 3kkaD1 GLU 914 HG3 -0.06 -0.04 0.05 -0.04 2.34 2.25 3kkaD1 SER 915 H -0.15 0.50 -0.25 -0.55 8.46 8.02 3kkaD1 SER 915 HA 0.01 0.02 0.30 -0.75 4.49 4.06 3kkaD1 SER 915 HB2 0.20 -0.04 0.11 -0.04 3.95 4.17 3kkaD1 SER 915 HB3 0.17 0.07 0.12 -0.04 3.93 4.25 3kkaD1 ILE 916 H -0.25 0.22 -0.60 -0.55 8.25 7.06 3kkaD1 ILE 916 HA -0.07 0.20 0.79 -0.75 4.18 4.34 3kkaD1 ILE 916 HB -0.14 -0.04 0.11 -0.04 1.89 1.79 3kkaD1 ILE 916 HG12 -0.65 0.12 -0.03 -0.04 1.49 0.89 3kkaD1 ILE 916 HG13 -0.39 -0.05 -0.17 -0.04 1.21 0.56 3kkaD1 ILE 916 HG23 -0.06 0.00 -0.09 -0.04 0.93 0.75 3kkaD1 ILE 916 HD13 -0.52 -0.02 -0.12 -0.04 0.88 0.17 3kkaD1 LYS 917 H -0.12 0.57 -0.12 -0.55 8.42 8.20 3kkaD1 LYS 917 HA -0.10 -0.02 0.43 -0.75 4.32 3.87 3kkaD1 LYS 917 HB2 -0.08 0.12 0.08 -0.04 1.87 1.95 3kkaD1 LYS 917 HB3 -0.07 -0.08 0.20 -0.04 1.79 1.80 3kkaD1 LYS 917 HG2 -0.04 -0.00 0.04 -0.04 1.46 1.41 3kkaD1 LYS 917 HG3 -0.05 0.02 -0.25 -0.04 1.46 1.13 3kkaD1 LYS 917 HD2 -0.04 0.01 -0.07 -0.04 1.69 1.55 3kkaD1 LYS 917 HD3 -0.03 -0.04 -0.01 -0.04 1.68 1.56 3kkaD1 LYS 917 HE2 -0.01 -0.03 -0.03 -0.04 2.99 2.87 3kkaD1 LYS 917 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.90 3kkaD1 MET 918 H -0.21 0.75 -0.05 -0.55 8.47 8.40 3kkaD1 MET 918 HA -0.08 0.19 0.85 -0.75 4.52 4.72 3kkaD1 MET 918 HB2 -0.32 0.02 -0.00 -0.04 2.15 1.81 3kkaD1 MET 918 HB3 -0.00 -0.08 0.13 -0.04 2.03 2.04 3kkaD1 MET 918 HG2 -0.19 0.25 -0.44 -0.04 2.63 2.22 3kkaD1 MET 918 HG3 -0.22 -0.01 -0.11 -0.04 2.56 2.18 3kkaD1 MET 918 HE3 -0.36 0.04 -0.01 -0.04 2.10 1.73 3kkaD1 GLN 919 H -0.10 0.22 -0.20 -0.55 8.47 7.85 3kkaD1 GLN 919 HA -0.09 0.05 0.26 -0.75 4.36 3.83 3kkaD1 GLN 919 HB2 -0.05 -0.00 0.07 -0.04 2.15 2.13 3kkaD1 GLN 919 HB3 -0.09 0.03 -0.03 -0.04 2.02 1.89 3kkaD1 GLN 919 HG2 -0.05 0.01 -0.16 -0.04 2.40 2.16 3kkaD1 GLN 919 HG3 -0.04 0.04 -0.05 -0.04 2.39 2.30 3kkaD1 GLN 919 HE21 -0.04 0.07 0.02 -0.04 6.97 6.97 3kkaD1 GLN 919 HE22 -0.04 0.01 -0.01 -0.04 7.69 7.61 3kkaD1 GLN 920 H -0.09 0.14 -0.36 -0.55 8.47 7.62 3kkaD1 GLN 920 HA -0.06 0.08 0.44 -0.75 4.36 4.07 3kkaD1 GLN 920 HB2 -0.15 0.04 0.11 -0.04 2.15 2.11 3kkaD1 GLN 920 HB3 -0.12 0.00 0.05 -0.04 2.02 1.92 3kkaD1 GLN 920 HG2 -0.76 0.05 -0.29 -0.04 2.40 1.35 3kkaD1 GLN 920 HG3 -0.33 0.02 -0.04 -0.04 2.39 1.99 3kkaD1 GLN 920 HE21 -0.11 0.09 0.04 -0.04 6.97 6.94 3kkaD1 GLN 920 HE22 -0.05 -0.03 -0.01 -0.04 7.69 7.57 3kkaD1 TYR 921 H 0.07 0.44 -0.54 -0.55 8.29 7.71 3kkaD1 TYR 921 HA 0.01 0.20 0.84 -0.75 4.56 4.85 3kkaD1 TYR 921 HB2 0.06 0.20 0.03 -0.04 3.06 3.31 3kkaD1 TYR 921 HB3 0.12 -0.04 0.06 -0.04 2.98 3.07 3kkaD1 TYR 921 HD2 -0.49 0.05 -0.03 -0.04 7.15 6.63 3kkaD1 TYR 921 HE2 -0.13 0.06 0.00 -0.04 6.85 6.75 3kkaD1 THR 922 H 0.13 0.50 -0.14 -0.55 8.28 8.22 3kkaD1 THR 922 HA 0.22 0.04 0.31 -0.75 4.39 4.21 3kkaD1 THR 922 HB 0.08 0.03 0.08 -0.04 4.32 4.46 3kkaD1 THR 922 HG23 0.07 -0.02 -0.08 -0.04 1.22 1.14 3kkaD1 GLU 923 H 0.18 0.19 -0.23 -0.55 8.60 8.19 3kkaD1 GLU 923 HA 0.11 0.05 0.45 -0.75 4.29 4.15 3kkaD1 GLU 923 HB2 0.08 0.04 0.05 -0.04 2.09 2.21 3kkaD1 GLU 923 HB3 -0.02 0.08 -0.09 -0.04 1.99 1.91 3kkaD1 GLU 923 HG2 0.04 -0.03 0.00 -0.04 2.34 2.32 3kkaD1 GLU 923 HG3 0.01 0.05 0.00 -0.04 2.34 2.36 3kkaD1 HIS 924 H 0.50 0.17 -0.28 -0.55 8.41 8.25 3kkaD1 HIS 924 HA 0.06 0.08 0.41 -0.75 4.63 4.43 3kkaD1 HIS 924 HB2 0.13 0.07 0.08 -0.04 3.26 3.50 3kkaD1 HIS 924 HB3 -0.00 0.25 -0.01 -0.04 3.20 3.39 3kkaD1 HIS 924 HD2 0.09 0.19 0.12 -0.04 6.97 7.32 3kkaD1 HIS 924 HE1 -0.06 0.03 0.06 -0.04 7.75 7.74 3kkaD1 PHE 925 H 0.47 0.37 -0.16 -0.55 8.34 8.46 3kkaD1 PHE 925 HA 0.25 0.04 0.48 -0.75 4.62 4.64 3kkaD1 PHE 925 HB2 0.16 0.09 0.15 -0.04 3.15 3.51 3kkaD1 PHE 925 HB3 0.21 0.14 0.02 -0.04 3.06 3.39 3kkaD1 PHE 925 HD2 0.10 0.10 -0.09 -0.04 7.28 7.35 3kkaD1 PHE 925 HE2 -0.03 -0.01 -0.08 -0.04 7.38 7.23 3kkaD1 PHE 925 HZ 0.07 -0.01 -0.07 -0.04 7.32 7.27 3kkaD1 MET 926 H 0.26 0.48 -0.12 -0.55 8.47 8.55 3kkaD1 MET 926 HA 0.17 -0.03 0.01 -0.75 4.52 3.91 3kkaD1 MET 926 HB2 0.10 0.05 0.13 -0.04 2.15 2.40 3kkaD1 MET 926 HB3 0.08 -0.03 -0.02 -0.04 2.03 2.03 3kkaD1 MET 926 HG2 0.17 0.21 0.04 -0.04 2.63 3.01 3kkaD1 MET 926 HG3 0.09 -0.07 -0.05 -0.04 2.56 2.49 3kkaD1 MET 926 HE3 0.11 0.02 -0.01 -0.04 2.10 2.19 3kkaD1 ALA 927 H 0.09 0.85 -0.05 -0.55 8.40 8.74 3kkaD1 ALA 927 HA 0.03 0.00 0.42 -0.75 4.34 4.03 3kkaD1 ALA 927 HB3 -0.00 -0.00 0.09 -0.04 1.41 1.46 3kkaD1 ALA 928 H 0.11 0.36 -0.52 -0.55 8.40 7.80 3kkaD1 ALA 928 HA 0.01 0.10 0.58 -0.75 4.34 4.28 3kkaD1 ALA 928 HB3 0.16 -0.00 0.11 -0.04 1.41 1.64 3kkaD1 GLY 929 H 0.03 0.40 -0.49 -0.55 8.43 7.82 3kkaD1 GLY 929 HA2 -0.03 0.03 0.27 -0.51 4.01 3.77 3kkaD1 GLY 929 HA3 -0.13 0.10 0.54 -0.51 4.01 4.00 3kkaD1 TYR 930 H 0.15 0.52 -0.18 -0.55 8.29 8.23 3kkaD1 TYR 930 HA 0.10 0.08 0.65 -0.75 4.56 4.63 3kkaD1 TYR 930 HB2 0.34 0.04 0.11 -0.04 3.06 3.51 3kkaD1 TYR 930 HB3 0.33 -0.10 0.02 -0.04 2.98 3.19 3kkaD1 TYR 930 HD2 0.07 -0.03 -0.22 -0.04 7.15 6.93 3kkaD1 TYR 930 HE2 0.02 0.06 -0.07 -0.04 6.85 6.82 3kkaD1 THR 931 H 0.09 0.41 -0.19 -0.55 8.28 8.04 3kkaD1 THR 931 HA 0.13 0.11 0.38 -0.75 4.39 4.25 3kkaD1 THR 931 HB 0.06 -0.03 0.11 -0.04 4.32 4.42 3kkaD1 THR 931 HG23 0.06 -0.01 -0.11 -0.04 1.22 1.12 3kkaD1 ALA 932 H 0.12 0.22 -0.17 -0.55 8.40 8.02 3kkaD1 ALA 932 HA 0.05 0.13 0.70 -0.75 4.34 4.48 3kkaD1 ALA 932 HB3 0.04 0.04 -0.01 -0.04 1.41 1.44 3kkaD1 ILE 933 H 0.03 0.25 0.06 -0.55 8.25 8.04 3kkaD1 ILE 933 HA -0.07 0.05 0.42 -0.75 4.18 3.83 3kkaD1 ILE 933 HB 0.01 0.05 0.06 -0.04 1.89 1.97 3kkaD1 ILE 933 HG12 0.04 -0.19 -0.40 -0.04 1.49 0.89 3kkaD1 ILE 933 HG13 0.07 0.19 -0.22 -0.04 1.21 1.21 3kkaD1 ILE 933 HG23 -0.06 0.05 -0.18 -0.04 0.93 0.69 3kkaD1 ILE 933 HD13 -0.15 0.01 -0.07 -0.04 0.88 0.63 3kkaD1 GLU 934 H 0.01 0.11 -0.17 -0.55 8.60 7.99 3kkaD1 GLU 934 HA -0.02 0.16 0.34 -0.75 4.29 4.01 3kkaD1 GLU 934 HB2 0.00 0.08 0.06 -0.04 2.09 2.18 3kkaD1 GLU 934 HB3 -0.00 0.06 0.06 -0.04 1.99 2.07 3kkaD1 GLU 934 HG2 0.01 -0.11 -0.01 -0.04 2.34 2.19 3kkaD1 GLU 934 HG3 0.02 0.02 -0.20 -0.04 2.34 2.15 3kkaD1 LYS 935 H 0.05 0.18 -0.64 -0.55 8.42 7.46 3kkaD1 LYS 935 HA 0.09 0.23 0.84 -0.75 4.32 4.73 3kkaD1 LYS 935 HB2 0.18 0.00 0.08 -0.04 1.87 2.09 3kkaD1 LYS 935 HB3 0.21 0.06 0.02 -0.04 1.79 2.04 3kkaD1 LYS 935 HG2 0.03 0.07 -0.02 -0.04 1.46 1.51 3kkaD1 LYS 935 HG3 0.05 -0.12 -0.14 -0.04 1.46 1.20 3kkaD1 LYS 935 HD2 0.05 -0.27 0.10 -0.04 1.69 1.53 3kkaD1 LYS 935 HD3 -0.03 0.22 0.10 -0.04 1.68 1.94 3kkaD1 LYS 935 HE2 -0.00 0.05 -0.00 -0.04 2.99 3.00 3kkaD1 LYS 935 HE3 0.02 -0.05 -0.04 -0.04 2.99 2.87 3kkaD1 VAL 936 H 0.03 0.23 -0.03 -0.55 8.24 7.93 3kkaD1 VAL 936 HA -0.04 0.10 0.43 -0.75 4.13 3.87 3kkaD1 VAL 936 HB -0.03 -0.00 0.05 -0.04 2.12 2.10 3kkaD1 VAL 936 HG13 0.06 0.00 -0.03 -0.04 0.97 0.96 3kkaD1 VAL 936 HG23 -0.70 0.02 -0.10 -0.04 0.95 0.14 3kkaD1 VAL 937 H -0.10 0.33 -0.20 -0.55 8.24 7.72 3kkaD1 VAL 937 HA -0.15 0.04 0.25 -0.75 4.13 3.51 3kkaD1 VAL 937 HB -0.07 0.04 -0.01 -0.04 2.12 2.04 3kkaD1 VAL 937 HG13 -0.05 0.01 -0.20 -0.04 0.97 0.70 3kkaD1 VAL 937 HG23 -0.16 -0.01 -0.10 -0.04 0.95 0.64 3kkaD1 GLN 938 H 0.02 0.16 -0.81 -0.55 8.47 7.30 3kkaD1 GLN 938 HA 0.01 0.11 0.56 -0.75 4.36 4.28 3kkaD1 GLN 938 HB2 0.03 -0.03 0.04 -0.04 2.15 2.15 3kkaD1 GLN 938 HB3 0.07 0.08 0.06 -0.04 2.02 2.18 3kkaD1 GLN 938 HG2 0.07 -0.06 0.04 -0.04 2.40 2.41 3kkaD1 GLN 938 HG3 0.05 -0.06 0.02 -0.04 2.39 2.37 3kkaD1 GLN 938 HE21 0.33 -0.02 -0.09 -0.04 6.97 7.16 3kkaD1 GLN 938 HE22 0.16 -0.10 -0.14 -0.04 7.69 7.57 3kkaD1 MET 939 H -0.02 0.63 -0.26 -0.55 8.47 8.27 3kkaD1 MET 939 HA 0.05 0.09 0.48 -0.75 4.52 4.39 3kkaD1 MET 939 HB2 -0.09 -0.16 0.10 -0.04 2.15 1.96 3kkaD1 MET 939 HB3 -0.14 0.03 0.01 -0.04 2.03 1.88 3kkaD1 MET 939 HG2 -0.09 0.51 0.17 -0.04 2.63 3.17 3kkaD1 MET 939 HG3 -0.07 -0.06 -0.11 -0.04 2.56 2.29 3kkaD1 MET 939 HE3 -0.48 -0.02 -0.18 -0.04 2.10 1.38 3kkaD1 THR 940 H 0.02 0.02 0.18 -0.55 8.28 7.95 3kkaD1 THR 940 HA 0.01 0.32 0.84 -0.75 4.39 4.80 3kkaD1 THR 940 HB 0.01 -0.11 0.21 -0.04 4.32 4.38 3kkaD1 THR 940 HG23 0.02 0.07 0.01 -0.04 1.22 1.28 3kkaD1 ASN 941 H 0.01 0.22 0.17 -0.55 8.53 8.38 3kkaD1 ASN 941 HA 0.01 0.13 0.49 -0.75 4.76 4.63 3kkaD1 ASN 941 HB2 0.01 -0.02 0.11 -0.04 2.88 2.94 3kkaD1 ASN 941 HB3 0.01 0.04 0.04 -0.04 2.79 2.83 3kkaD1 ASN 941 HD21 0.03 0.08 0.03 -0.04 7.03 7.13 3kkaD1 ASN 941 HD22 0.02 -0.02 0.07 -0.04 7.74 7.76 3kkaD1 ASP 942 H 0.00 0.09 -0.06 -0.55 8.40 7.89 3kkaD1 ASP 942 HA -0.00 0.09 0.45 -0.75 4.63 4.41 3kkaD1 ASP 942 HB2 0.01 -0.00 0.11 -0.04 2.71 2.78 3kkaD1 ASP 942 HB3 0.01 0.01 -0.02 -0.04 2.70 2.66 3kkaD1 ASP 943 H -0.00 0.10 -0.44 -0.55 8.40 7.51 3kkaD1 ASP 943 HA 0.01 0.09 0.54 -0.75 4.63 4.52 3kkaD1 ASP 943 HB2 -0.04 0.16 0.12 -0.04 2.71 2.90 3kkaD1 ASP 943 HB3 -0.01 0.06 0.01 -0.04 2.70 2.72 3kkaD1 ILE 944 H -0.05 0.31 -0.16 -0.55 8.25 7.80 3kkaD1 ILE 944 HA -0.18 0.02 0.39 -0.75 4.18 3.65 3kkaD1 ILE 944 HB -0.03 0.18 0.20 -0.04 1.89 2.20 3kkaD1 ILE 944 HG12 0.05 -0.03 -0.03 -0.04 1.49 1.43 3kkaD1 ILE 944 HG13 -0.02 0.08 0.02 -0.04 1.21 1.25 3kkaD1 ILE 944 HG23 -0.09 0.00 -0.09 -0.04 0.93 0.71 3kkaD1 ILE 944 HD13 0.06 -0.02 -0.08 -0.04 0.88 0.79 3kkaD1 LYS 945 H -0.04 0.34 -0.15 -0.55 8.42 8.01 3kkaD1 LYS 945 HA -0.05 0.24 0.49 -0.75 4.32 4.25 3kkaD1 LYS 945 HB2 -0.02 -0.01 0.11 -0.04 1.87 1.90 3kkaD1 LYS 945 HB3 -0.01 0.07 0.10 -0.04 1.79 1.90 3kkaD1 ARG 946 H -0.02 0.46 -0.11 -0.55 8.46 8.24 3kkaD1 ARG 946 HA 0.00 -0.02 0.33 -0.75 4.34 3.91 3kkaD1 ARG 946 HB2 0.01 0.03 0.25 -0.04 1.90 2.15 3kkaD1 ARG 946 HB3 0.03 0.00 -0.03 -0.04 1.80 1.76 3kkaD1 ILE 947 H -0.06 0.44 -0.37 -0.55 8.25 7.72 3kkaD1 ILE 947 HA 0.02 0.10 0.41 -0.75 4.18 3.96 3kkaD1 ILE 947 HB -0.05 0.04 0.01 -0.04 1.89 1.85 3kkaD1 ILE 947 HG12 -0.29 0.14 0.04 -0.04 1.49 1.34 3kkaD1 ILE 947 HG13 -0.24 -0.02 -0.21 -0.04 1.21 0.70 3kkaD1 ILE 947 HG23 0.05 0.03 -0.02 -0.04 0.93 0.95 3kkaD1 ILE 947 HD13 -1.05 -0.06 -0.18 -0.04 0.88 -0.45 3kkaD1 GLY 948 H -0.01 0.51 -0.48 -0.55 8.43 7.91 3kkaD1 GLY 948 HA2 0.06 0.03 0.20 -0.51 4.01 3.79 3kkaD1 GLY 948 HA3 0.19 0.10 0.68 -0.51 4.01 4.47 3kkaD1 VAL 949 H -0.10 0.44 0.06 -0.55 8.24 8.10 3kkaD1 VAL 949 HA -0.09 0.05 0.82 -0.75 4.13 4.15 3kkaD1 VAL 949 HB -0.20 0.05 -0.03 -0.04 2.12 1.89 3kkaD1 VAL 949 HG13 -0.33 -0.01 -0.26 -0.04 0.97 0.32 3kkaD1 VAL 949 HG23 -0.64 0.01 -0.07 -0.04 0.95 0.21 3kkaD1 ARG 950 H 0.03 0.13 0.09 -0.55 8.46 8.15 3kkaD1 ARG 950 HA -0.02 0.23 0.73 -0.75 4.34 4.53 3kkaD1 ARG 950 HB2 0.00 -0.03 0.01 -0.04 1.90 1.85 3kkaD1 ARG 950 HB3 -0.01 -0.01 0.01 -0.04 1.80 1.76 3kkaD1 ARG 950 HG2 0.01 0.03 -0.11 -0.04 1.67 1.55 3kkaD1 ARG 950 HG3 0.03 0.02 -0.32 -0.04 1.67 1.36 3kkaD1 ARG 950 HD2 0.04 0.06 -0.02 -0.04 3.22 3.25 3kkaD1 ARG 950 HD3 0.02 -0.04 -0.01 -0.04 3.22 3.15 3kkaD1 LEU 951 H -0.03 0.02 0.06 -0.55 8.37 7.87 3kkaD1 LEU 951 HA -0.10 0.17 0.43 -0.75 4.35 4.10 3kkaD1 LEU 951 HB2 -0.39 -0.03 0.14 -0.04 1.64 1.32 3kkaD1 LEU 951 HB3 -0.48 -0.07 0.03 -0.04 1.64 1.08 3kkaD1 LEU 951 HG -0.10 -0.01 0.07 -0.04 1.64 1.56 3kkaD1 LEU 951 HD13 -0.28 0.02 0.04 -0.04 0.93 0.66 3kkaD1 LEU 951 HD23 -0.13 0.02 0.04 -0.04 0.89 0.78 3kkaD1 PRO 952 HA -0.02 0.12 0.32 -0.51 4.44 4.35 3kkaD1 PRO 952 HB2 -0.02 -0.02 0.11 -0.04 2.28 2.31 3kkaD1 PRO 952 HB3 -0.01 0.07 0.09 -0.04 2.02 2.13 3kkaD1 PRO 952 HG2 -0.03 0.05 0.12 -0.04 2.03 2.14 3kkaD1 PRO 952 HG3 -0.03 0.13 0.14 -0.04 2.03 2.24 3kkaD1 PRO 952 HD2 -0.07 0.04 0.21 -0.04 3.68 3.82 3kkaD1 PRO 952 HD3 -0.06 0.21 0.29 -0.04 3.65 4.05 3kkaD1 GLY 953 H -0.01 0.15 -0.01 -0.55 8.43 8.01 3kkaD1 GLY 953 HA2 0.04 0.08 0.45 -0.51 4.01 4.07 3kkaD1 GLY 953 HA3 0.10 0.07 0.28 -0.51 4.01 3.96 3kkaD1 HIS 954 H 0.16 0.06 -0.36 -0.55 8.41 7.73 3kkaD1 HIS 954 HA -0.02 0.08 0.40 -0.75 4.63 4.34 3kkaD1 HIS 954 HB2 -0.03 0.12 0.04 -0.04 3.26 3.35 3kkaD1 HIS 954 HB3 -0.12 0.01 -0.04 -0.04 3.20 3.02 3kkaD1 HIS 954 HD2 0.02 -0.18 -0.16 -0.04 6.97 6.61 3kkaD1 HIS 954 HE1 0.04 0.03 0.01 -0.04 7.75 7.78 3kkaD1 GLN 955 H 0.03 0.55 -0.15 -0.55 8.47 8.35 3kkaD1 GLN 955 HA -0.04 0.03 0.45 -0.75 4.36 4.04 3kkaD1 GLN 955 HB2 -0.01 0.10 0.07 -0.04 2.15 2.27 3kkaD1 GLN 955 HB3 -0.01 -0.05 -0.07 -0.04 2.02 1.84 3kkaD1 GLN 955 HG2 -0.05 -0.01 -0.10 -0.04 2.40 2.20 3kkaD1 GLN 955 HG3 -0.05 -0.03 -0.30 -0.04 2.39 1.97 3kkaD1 GLN 955 HE21 -0.02 -0.05 -0.00 -0.04 6.97 6.86 3kkaD1 GLN 955 HE22 -0.04 0.43 0.11 -0.04 7.69 8.15 3kkaD1 LYS 956 H 0.02 0.48 -0.08 -0.55 8.42 8.29 3kkaD1 LYS 956 HA 0.03 0.00 0.42 -0.75 4.32 4.02 3kkaD1 LYS 956 HB2 0.01 0.09 0.16 -0.04 1.87 2.08 3kkaD1 LYS 956 HB3 -0.02 -0.01 0.00 -0.04 1.79 1.73 3kkaD1 LYS 956 HG2 -0.00 -0.03 0.03 -0.04 1.46 1.42 3kkaD1 LYS 956 HG3 0.00 0.04 0.06 -0.04 1.46 1.52 3kkaD1 LYS 956 HD2 -0.03 0.00 -0.00 -0.04 1.69 1.62 3kkaD1 LYS 956 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 3kkaD1 LYS 956 HE2 -0.00 0.06 -0.07 -0.04 2.99 2.94 3kkaD1 LYS 956 HE3 -0.00 -0.03 -0.09 -0.04 2.99 2.83 3kkaD1 ARG 957 H 0.03 0.53 -0.14 -0.55 8.46 8.33 3kkaD1 ARG 957 HA 0.07 0.01 0.35 -0.75 4.34 4.01 3kkaD1 ARG 957 HB2 -0.00 0.03 0.13 -0.04 1.90 2.02 3kkaD1 ARG 957 HB3 -0.04 0.07 0.14 -0.04 1.80 1.93 3kkaD1 ARG 957 HG2 -0.09 0.08 -0.03 -0.04 1.67 1.58 3kkaD1 ARG 957 HG3 -0.01 -0.08 -0.01 -0.04 1.67 1.53 3kkaD1 ARG 957 HD2 0.01 -0.03 0.04 -0.04 3.22 3.20 3kkaD1 ARG 957 HD3 0.00 -0.05 0.03 -0.04 3.22 3.16 3kkaD1 ILE 958 H 0.00 0.47 -0.27 -0.55 8.25 7.90 3kkaD1 ILE 958 HA 0.02 0.02 0.36 -0.75 4.18 3.82 3kkaD1 ILE 958 HB -0.01 0.08 0.15 -0.04 1.89 2.07 3kkaD1 ILE 958 HG12 -0.22 -0.06 -0.03 -0.04 1.49 1.13 3kkaD1 ILE 958 HG13 -0.13 0.18 0.08 -0.04 1.21 1.31 3kkaD1 ILE 958 HG23 0.20 -0.02 -0.10 -0.04 0.93 0.96 3kkaD1 ILE 958 HD13 -0.26 -0.03 -0.05 -0.04 0.88 0.49 3kkaD1 ALA 959 H 0.07 0.73 0.01 -0.55 8.40 8.67 3kkaD1 ALA 959 HA 0.10 -0.01 0.33 -0.75 4.34 4.01 3kkaD1 ALA 959 HB3 0.07 -0.01 0.08 -0.04 1.41 1.51 3kkaD1 TYR 960 H 0.22 0.65 -0.19 -0.55 8.29 8.41 3kkaD1 TYR 960 HA 0.04 0.00 0.45 -0.75 4.56 4.30 3kkaD1 TYR 960 HB2 0.03 0.06 0.12 -0.04 3.06 3.23 3kkaD1 TYR 960 HB3 0.04 0.09 0.13 -0.04 2.98 3.20 3kkaD1 TYR 960 HD2 0.03 0.00 -0.00 -0.04 7.15 7.14 3kkaD1 TYR 960 HE2 0.02 -0.00 -0.02 -0.04 6.85 6.81 3kkaD1 SER 961 H 0.18 0.54 -0.05 -0.55 8.46 8.58 3kkaD1 SER 961 HA 0.02 0.01 0.48 -0.75 4.49 4.24 3kkaD1 SER 961 HB2 0.14 0.03 0.12 -0.04 3.95 4.20 3kkaD1 SER 961 HB3 0.27 0.11 0.17 -0.04 3.93 4.43 3kkaD1 LEU 962 H 0.24 0.74 -0.11 -0.55 8.37 8.70 3kkaD1 LEU 962 HA -0.11 -0.05 0.38 -0.75 4.35 3.82 3kkaD1 LEU 962 HB2 0.18 0.16 0.08 -0.04 1.64 2.02 3kkaD1 LEU 962 HB3 0.05 0.07 -0.03 -0.04 1.64 1.69 3kkaD1 LEU 962 HG 0.08 -0.07 -0.09 -0.04 1.64 1.52 3kkaD1 LEU 962 HD13 0.01 -0.00 -0.17 -0.04 0.93 0.72 3kkaD1 LEU 962 HD23 -0.23 0.04 -0.11 -0.04 0.89 0.55 3kkaD1 LEU 963 H 0.02 0.58 -0.18 -0.55 8.37 8.25 3kkaD1 LEU 963 HA -0.02 -0.01 0.44 -0.75 4.35 4.01 3kkaD1 LEU 963 HB2 0.03 0.00 0.16 -0.04 1.64 1.78 3kkaD1 LEU 963 HB3 -0.05 0.20 0.24 -0.04 1.64 1.99 3kkaD1 LEU 963 HG -0.02 0.00 -0.03 -0.04 1.64 1.55 3kkaD1 LEU 963 HD13 -0.01 -0.02 0.01 -0.04 0.93 0.88 3kkaD1 LEU 963 HD23 0.07 -0.02 0.01 -0.04 0.89 0.90 3kkaD1 GLY 964 H -0.12 0.43 -0.17 -0.55 8.43 8.02 3kkaD1 GLY 964 HA2 -0.08 -0.00 0.40 -0.51 4.01 3.81 3kkaD1 GLY 964 HA3 -0.09 0.05 0.30 -0.51 4.01 3.76 3kkaD1 LEU 965 H -0.09 0.47 -0.05 -0.55 8.37 8.16 3kkaD1 LEU 965 HA -0.08 0.02 0.45 -0.75 4.35 3.99 3kkaD1 LEU 965 HB2 -0.28 0.13 0.11 -0.04 1.64 1.56 3kkaD1 LEU 965 HB3 -0.26 -0.06 -0.02 -0.04 1.64 1.26 3kkaD1 LEU 965 HG -0.27 0.18 -0.02 -0.04 1.64 1.49 3kkaD1 LEU 965 HD13 -1.53 -0.03 -0.08 -0.04 0.93 -0.75 3kkaD1 LEU 965 HD23 -0.02 -0.02 -0.04 -0.04 0.89 0.77 3kkaD1 LYS 966 H -0.09 0.56 -0.17 -0.55 8.42 8.17 3kkaD1 LYS 966 HA -0.07 0.01 0.36 -0.75 4.32 3.86 3kkaD1 LYS 966 HB2 -0.05 0.12 0.17 -0.04 1.87 2.08 3kkaD1 LYS 966 HB3 -0.04 -0.06 0.04 -0.04 1.79 1.69 3kkaD1 LYS 966 HG2 -0.08 -0.03 0.10 -0.04 1.46 1.40 3kkaD1 LYS 966 HG3 -0.08 0.13 0.04 -0.04 1.46 1.52 3kkaD1 LYS 966 HD2 -0.03 -0.11 0.02 -0.04 1.69 1.53 3kkaD1 LYS 966 HD3 -0.04 0.33 0.08 -0.04 1.68 2.01 3kkaD1 LYS 966 HE2 -0.03 -0.05 -0.12 -0.04 2.99 2.75 3kkaD1 LYS 966 HE3 -0.01 -0.12 -0.03 -0.04 2.99 2.79 3kkaD1 ASP 967 H -0.05 0.40 -0.16 -0.55 8.40 8.04 3kkaD1 ASP 967 HA -0.03 0.07 0.44 -0.75 4.63 4.36 3kkaD1 ASP 967 HB2 -0.03 0.08 0.14 -0.04 2.71 2.86 3kkaD1 ASP 967 HB3 -0.04 0.07 0.05 -0.04 2.70 2.75 3kkaD1 GLN 968 H -0.04 0.31 -0.36 -0.55 8.47 7.84 3kkaD1 GLN 968 HA -0.03 0.18 0.96 -0.75 4.36 4.72 3kkaD1 GLN 968 HB2 -0.03 -0.03 0.18 -0.04 2.15 2.23 3kkaD1 GLN 968 HB3 -0.03 -0.07 0.04 -0.04 2.02 1.92 3kkaD1 GLN 968 HG2 -0.04 0.16 0.17 -0.04 2.40 2.65 3kkaD1 GLN 968 HG3 -0.04 0.04 0.02 -0.04 2.39 2.36 3kkaD1 GLN 968 HE21 -0.04 -0.08 0.02 -0.04 6.97 6.83 3kkaD1 GLN 968 HE22 -0.05 0.06 0.07 -0.04 7.69 7.74 3kkaD1 VAL 969 H -0.04 0.17 -0.32 -0.55 8.24 7.51 3kkaD1 VAL 969 HA -0.03 0.16 0.78 -0.75 4.13 4.28 3kkaD1 VAL 969 HB -0.06 0.16 -0.01 -0.04 2.12 2.17 3kkaD1 VAL 969 HG13 -0.05 -0.03 -0.12 -0.04 0.97 0.73 3kkaD1 VAL 969 HG23 -0.04 -0.03 -0.06 -0.04 0.95 0.78 3kkaD1 ASN 970 H -0.03 0.76 0.10 -0.55 8.53 8.81 3kkaD1 ASN 970 HA -0.02 0.16 0.68 -0.75 4.76 4.83 3kkaD1 ASN 970 HB2 -0.02 0.06 0.09 -0.04 2.88 2.97 3kkaD1 ASN 970 HB3 -0.01 -0.07 0.07 -0.04 2.79 2.73 3kkaD1 ASN 970 HD21 -0.03 0.01 -0.02 -0.04 7.03 6.95 3kkaD1 ASN 970 HD22 -0.03 0.23 0.15 -0.04 7.74 8.04