============================================================================= 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. TYR 4 0.840 -14.575 0.983 -2.824 -99.200 -91.000 TRP 10 1.040 -14.324 1.408 2.128 -99.200 -91.000 TRP6 10 1.020 -13.818 2.122 4.332 -99.200 -91.000 TYR 19 0.840 -20.980 1.411 11.924 -99.200 -91.000 HIS 22 0.900 -20.279 5.793 14.324 -99.200 -91.000 PHE 23 1.000 -14.680 4.543 9.059 -99.200 -91.000 HIS 24 0.900 -16.373 12.201 7.269 -99.200 -91.000 HIS 52 0.900 -22.898 -3.677 11.644 -99.200 -91.000 PHE 63 1.000 -9.839 -0.623 0.326 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hilA1 GLY 902 HA2 -0.11 0.05 -0.20 -0.51 4.01 3.24 3hilA1 GLY 902 HA3 -0.17 -0.23 -0.13 -0.51 4.01 2.97 3hilA1 ILE 903 H -0.12 0.01 0.07 -0.55 8.25 7.66 3hilA1 ILE 903 HA -0.38 0.12 0.33 -0.75 4.18 3.49 3hilA1 ILE 903 HB -0.22 0.01 0.12 -0.04 1.89 1.76 3hilA1 ILE 903 HG12 -0.25 0.07 0.05 -0.04 1.49 1.32 3hilA1 ILE 903 HG13 -0.13 0.05 0.18 -0.04 1.21 1.27 3hilA1 ILE 903 HG23 -0.69 -0.12 -0.04 -0.04 0.93 0.03 3hilA1 ILE 903 HD13 -0.13 -0.02 -0.06 -0.04 0.88 0.63 3hilA1 PRO 904 HA -0.27 0.16 0.51 -0.51 4.44 4.33 3hilA1 PRO 904 HB2 -0.60 -0.00 0.11 -0.04 2.28 1.74 3hilA1 PRO 904 HB3 -0.25 0.11 0.10 -0.04 2.02 1.94 3hilA1 PRO 904 HG2 -0.70 0.01 -0.05 -0.04 2.03 1.25 3hilA1 PRO 904 HG3 -0.12 0.12 0.03 -0.04 2.03 2.02 3hilA1 PRO 904 HD2 -0.87 0.08 0.15 -0.04 3.68 3.00 3hilA1 PRO 904 HD3 -0.22 0.17 0.16 -0.04 3.65 3.72 3hilA1 TYR 905 H -0.35 0.16 -0.44 -0.55 8.29 7.12 3hilA1 TYR 905 HA -0.03 0.15 0.74 -0.75 4.56 4.65 3hilA1 TYR 905 HB2 -0.12 -0.01 -0.08 -0.04 3.06 2.81 3hilA1 TYR 905 HB3 0.07 -0.13 -0.01 -0.04 2.98 2.87 3hilA1 TYR 905 HD2 -0.14 -0.03 -0.10 -0.04 7.15 6.83 3hilA1 TYR 905 HE2 0.31 0.05 -0.08 -0.04 6.85 7.08 3hilA1 ARG 906 H 0.10 0.08 0.12 -0.55 8.46 8.20 3hilA1 ARG 906 HA -0.01 0.24 0.78 -0.75 4.34 4.59 3hilA1 ARG 906 HB2 0.03 -0.04 0.10 -0.04 1.90 1.95 3hilA1 ARG 906 HB3 0.01 0.01 0.05 -0.04 1.80 1.83 3hilA1 THR 907 H 0.10 0.04 0.11 -0.55 8.28 7.99 3hilA1 THR 907 HA 0.07 0.28 0.93 -0.75 4.39 4.90 3hilA1 THR 907 HB 0.08 0.04 0.15 -0.04 4.32 4.55 3hilA1 THR 907 HG23 0.05 0.06 -0.08 -0.04 1.22 1.20 3hilA1 VAL 908 H 0.11 0.30 0.01 -0.55 8.24 8.10 3hilA1 VAL 908 HA 0.33 0.12 0.44 -0.75 4.13 4.27 3hilA1 VAL 908 HB 0.11 0.01 0.00 -0.04 2.12 2.20 3hilA1 VAL 908 HG13 -0.03 0.05 -0.15 -0.04 0.97 0.80 3hilA1 VAL 908 HG23 0.14 0.04 -0.38 -0.04 0.95 0.70 3hilA1 SER 909 H 0.09 0.12 -0.17 -0.55 8.46 7.95 3hilA1 SER 909 HA -0.05 0.10 0.34 -0.75 4.49 4.13 3hilA1 SER 909 HB2 0.08 0.07 0.06 -0.04 3.95 4.12 3hilA1 SER 909 HB3 0.06 -0.03 0.06 -0.04 3.93 3.99 3hilA1 GLU 910 H 0.06 0.01 -0.23 -0.55 8.60 7.89 3hilA1 GLU 910 HA 0.01 0.11 0.46 -0.75 4.29 4.11 3hilA1 GLU 910 HB2 0.07 0.00 0.12 -0.04 2.09 2.23 3hilA1 GLU 910 HB3 0.12 -0.06 0.16 -0.04 1.99 2.17 3hilA1 GLU 910 HG2 0.18 0.08 -0.16 -0.04 2.34 2.40 3hilA1 GLU 910 HG3 0.09 0.05 0.04 -0.04 2.34 2.48 3hilA1 TRP 911 H 0.14 0.46 -0.16 -0.55 7.97 7.86 3hilA1 TRP 911 HA -1.21 0.08 0.36 -0.75 4.62 3.10 3hilA1 TRP 911 HB2 -0.25 -0.03 0.00 -0.04 3.23 2.92 3hilA1 TRP 911 HB3 -0.19 0.04 0.14 -0.04 3.23 3.17 3hilA1 TRP 911 HD1 -0.50 0.01 -0.09 -0.04 7.22 6.60 3hilA1 TRP 911 HE1 0.07 0.04 -0.13 -0.04 10.20 10.14 3hilA1 TRP 911 HE3 -0.23 -0.06 0.01 -0.04 7.59 7.26 3hilA1 TRP 911 HZ2 -0.00 0.11 -0.04 -0.04 7.44 7.47 3hilA1 TRP 911 HZ3 -0.65 -0.00 -0.08 -0.04 7.13 6.36 3hilA1 TRP 911 HH2 0.10 0.01 -0.08 -0.04 7.19 7.18 3hilA1 LEU 912 H -0.31 0.66 -0.13 -0.55 8.37 8.04 3hilA1 LEU 912 HA -1.09 0.07 0.18 -0.75 4.35 2.76 3hilA1 LEU 912 HB2 -0.36 0.06 0.03 -0.04 1.64 1.33 3hilA1 LEU 912 HB3 -0.44 -0.13 -0.48 -0.04 1.64 0.56 3hilA1 LEU 912 HG -0.96 0.09 -0.04 -0.04 1.64 0.69 3hilA1 LEU 912 HD13 -0.62 -0.01 -0.20 -0.04 0.93 0.06 3hilA1 LEU 912 HD23 -1.35 0.02 -0.13 -0.04 0.89 -0.61 3hilA1 GLU 913 H -0.21 0.58 -0.21 -0.55 8.60 8.21 3hilA1 GLU 913 HA -0.15 -0.14 0.47 -0.75 4.29 3.72 3hilA1 GLU 913 HB2 -0.09 0.04 0.16 -0.04 2.09 2.16 3hilA1 GLU 913 HB3 -0.07 0.12 0.14 -0.04 1.99 2.13 3hilA1 GLU 913 HG2 -0.05 0.05 -0.09 -0.04 2.34 2.22 3hilA1 GLU 913 HG3 -0.07 -0.07 0.08 -0.04 2.34 2.24 3hilA1 SER 914 H -0.21 0.51 -0.23 -0.55 8.46 7.98 3hilA1 SER 914 HA -0.03 0.01 0.39 -0.75 4.49 4.11 3hilA1 SER 914 HB2 -0.32 0.12 0.12 -0.04 3.95 3.83 3hilA1 SER 914 HB3 0.12 -0.03 0.06 -0.04 3.93 4.04 3hilA1 ILE 915 H -0.31 0.31 -0.32 -0.55 8.25 7.38 3hilA1 ILE 915 HA -0.07 0.20 0.82 -0.75 4.18 4.38 3hilA1 ILE 915 HB -0.11 -0.02 0.08 -0.04 1.89 1.80 3hilA1 ILE 915 HG12 -0.78 0.18 -0.08 -0.04 1.49 0.77 3hilA1 ILE 915 HG13 -0.46 -0.09 -0.17 -0.04 1.21 0.45 3hilA1 ILE 915 HG23 0.03 0.01 -0.10 -0.04 0.93 0.83 3hilA1 ILE 915 HD13 -0.39 -0.02 -0.16 -0.04 0.88 0.27 3hilA1 ARG 916 H -0.17 0.30 -0.34 -0.55 8.46 7.70 3hilA1 ARG 916 HA -0.13 0.00 0.36 -0.75 4.34 3.81 3hilA1 ARG 916 HB2 -0.09 0.15 0.01 -0.04 1.90 1.92 3hilA1 ARG 916 HB3 -0.09 -0.09 0.17 -0.04 1.80 1.75 3hilA1 ARG 916 HG2 -0.06 0.06 -0.32 -0.04 1.67 1.31 3hilA1 ARG 916 HG3 -0.05 -0.04 -0.05 -0.04 1.67 1.48 3hilA1 ARG 916 HD2 -0.06 -0.11 0.04 -0.04 3.22 3.06 3hilA1 ARG 916 HD3 -0.07 0.34 0.06 -0.04 3.22 3.51 3hilA1 MET 917 H -0.27 0.70 -0.04 -0.55 8.47 8.31 3hilA1 MET 917 HA -0.18 0.18 0.84 -0.75 4.52 4.61 3hilA1 MET 917 HB2 -0.38 0.04 -0.05 -0.04 2.15 1.71 3hilA1 MET 917 HB3 -0.04 -0.09 0.11 -0.04 2.03 1.97 3hilA1 MET 917 HG2 -0.17 0.23 -0.51 -0.04 2.63 2.14 3hilA1 MET 917 HG3 -0.17 0.01 -0.15 -0.04 2.56 2.21 3hilA1 MET 917 HE3 -0.47 0.04 0.03 -0.04 2.10 1.66 3hilA1 LYS 918 H -0.19 0.23 -0.20 -0.55 8.42 7.70 3hilA1 LYS 918 HA -0.17 0.05 0.38 -0.75 4.32 3.82 3hilA1 LYS 918 HB2 -0.14 0.03 -0.03 -0.04 1.87 1.68 3hilA1 LYS 918 HB3 -0.10 0.07 -0.05 -0.04 1.79 1.67 3hilA1 LYS 918 HG2 -0.06 -0.05 0.10 -0.04 1.46 1.41 3hilA1 LYS 918 HG3 -0.11 0.02 0.06 -0.04 1.46 1.40 3hilA1 LYS 918 HD2 -0.06 0.03 0.02 -0.04 1.69 1.64 3hilA1 LYS 918 HD3 -0.05 0.03 -0.02 -0.04 1.68 1.60 3hilA1 LYS 918 HE2 -0.01 -0.05 0.01 -0.04 2.99 2.91 3hilA1 LYS 918 HE3 -0.02 -0.00 -0.01 -0.04 2.99 2.91 3hilA1 ARG 919 H -0.20 0.15 -0.47 -0.55 8.46 7.38 3hilA1 ARG 919 HA -0.14 0.08 0.46 -0.75 4.34 3.99 3hilA1 ARG 919 HB2 -0.33 0.03 0.06 -0.04 1.90 1.61 3hilA1 ARG 919 HB3 -0.23 0.02 0.04 -0.04 1.80 1.59 3hilA1 ARG 919 HG2 -0.42 -0.09 -0.11 -0.04 1.67 1.01 3hilA1 ARG 919 HG3 -1.33 0.03 -0.26 -0.04 1.67 0.07 3hilA1 ARG 919 HD2 -0.52 -0.02 -0.02 -0.04 3.22 2.62 3hilA1 ARG 919 HD3 -0.33 -0.01 -0.01 -0.04 3.22 2.83 3hilA1 TYR 920 H -0.08 0.55 -0.48 -0.55 8.29 7.73 3hilA1 TYR 920 HA 0.02 0.20 0.86 -0.75 4.56 4.88 3hilA1 TYR 920 HB2 -0.03 0.17 0.06 -0.04 3.06 3.22 3hilA1 TYR 920 HB3 0.09 -0.05 0.12 -0.04 2.98 3.10 3hilA1 TYR 920 HD2 -0.72 0.05 -0.01 -0.04 7.15 6.43 3hilA1 TYR 920 HE2 -0.22 0.04 -0.01 -0.04 6.85 6.62 3hilA1 ILE 921 H 0.05 0.52 -0.27 -0.55 8.25 8.01 3hilA1 ILE 921 HA -0.00 0.04 0.28 -0.75 4.18 3.75 3hilA1 ILE 921 HB -0.03 0.02 0.15 -0.04 1.89 1.99 3hilA1 ILE 921 HG12 0.12 0.00 -0.01 -0.04 1.49 1.56 3hilA1 ILE 921 HG13 0.13 0.01 -0.10 -0.04 1.21 1.21 3hilA1 ILE 921 HG23 0.08 0.04 0.03 -0.04 0.93 1.04 3hilA1 ILE 921 HD13 -0.15 -0.02 -0.08 -0.04 0.88 0.60 3hilA1 LEU 922 H 0.18 0.19 -0.14 -0.55 8.37 8.04 3hilA1 LEU 922 HA 0.21 0.03 0.43 -0.75 4.35 4.27 3hilA1 LEU 922 HB2 0.09 -0.00 0.08 -0.04 1.64 1.77 3hilA1 LEU 922 HB3 0.03 0.07 0.01 -0.04 1.64 1.71 3hilA1 LEU 922 HG -0.00 0.04 -0.05 -0.04 1.64 1.59 3hilA1 LEU 922 HD13 0.09 -0.02 0.05 -0.04 0.93 1.01 3hilA1 LEU 922 HD23 0.01 0.01 -0.00 -0.04 0.89 0.87 3hilA1 HIS 923 H 0.47 0.12 -0.38 -0.55 8.41 8.08 3hilA1 HIS 923 HA 0.05 0.09 0.39 -0.75 4.63 4.41 3hilA1 HIS 923 HB2 0.20 0.12 0.11 -0.04 3.26 3.65 3hilA1 HIS 923 HB3 -0.02 0.12 -0.02 -0.04 3.20 3.24 3hilA1 HIS 923 HD2 0.08 0.19 -0.05 -0.04 6.97 7.14 3hilA1 HIS 923 HE1 0.07 0.02 0.04 -0.04 7.75 7.84 3hilA1 PHE 924 H 0.46 0.40 -0.11 -0.55 8.34 8.54 3hilA1 PHE 924 HA 0.06 0.07 0.49 -0.75 4.62 4.49 3hilA1 PHE 924 HB2 -0.12 0.06 0.12 -0.04 3.15 3.17 3hilA1 PHE 924 HB3 -0.04 0.12 0.01 -0.04 3.06 3.11 3hilA1 PHE 924 HD2 0.11 0.17 -0.02 -0.04 7.28 7.50 3hilA1 PHE 924 HE2 0.14 -0.01 -0.07 -0.04 7.38 7.40 3hilA1 PHE 924 HZ 0.16 -0.01 -0.08 -0.04 7.32 7.36 3hilA1 HIS 925 H 0.11 0.42 -0.14 -0.55 8.41 8.26 3hilA1 HIS 925 HA 0.13 -0.01 0.31 -0.75 4.63 4.31 3hilA1 HIS 925 HB2 0.09 0.05 0.13 -0.04 3.26 3.49 3hilA1 HIS 925 HB3 0.07 -0.02 -0.01 -0.04 3.20 3.20 3hilA1 HIS 925 HD2 0.08 -0.04 -0.18 -0.04 6.97 6.79 3hilA1 HIS 925 HE1 0.07 -0.08 0.01 -0.04 7.75 7.71 3hilA1 SER 926 H 0.13 0.72 -0.01 -0.55 8.46 8.75 3hilA1 SER 926 HA 0.07 0.04 0.49 -0.75 4.49 4.34 3hilA1 SER 926 HB2 0.02 -0.03 0.14 -0.04 3.95 4.03 3hilA1 SER 926 HB3 0.04 -0.08 0.11 -0.04 3.93 3.95 3hilA1 ALA 927 H 0.06 0.24 -0.61 -0.55 8.40 7.53 3hilA1 ALA 927 HA 0.01 0.14 0.79 -0.75 4.34 4.53 3hilA1 ALA 927 HB3 -0.04 0.00 0.10 -0.04 1.41 1.43 3hilA1 GLY 928 H 0.09 0.45 -0.39 -0.55 8.43 8.04 3hilA1 GLY 928 HA2 0.09 0.03 0.31 -0.51 4.01 3.93 3hilA1 GLY 928 HA3 0.06 0.02 0.35 -0.51 4.01 3.93 3hilA1 LEU 929 H 0.14 0.64 -0.06 -0.55 8.37 8.54 3hilA1 LEU 929 HA 0.12 0.09 0.79 -0.75 4.35 4.59 3hilA1 LEU 929 HB2 0.19 0.17 0.12 -0.04 1.64 2.08 3hilA1 LEU 929 HB3 0.34 -0.12 0.05 -0.04 1.64 1.87 3hilA1 LEU 929 HG 0.13 -0.01 -0.17 -0.04 1.64 1.56 3hilA1 LEU 929 HD13 0.04 0.07 -0.22 -0.04 0.93 0.79 3hilA1 LEU 929 HD23 -0.02 -0.01 -0.06 -0.04 0.89 0.75 3hilA1 ASP 930 H 0.13 0.21 -0.03 -0.55 8.40 8.16 3hilA1 ASP 930 HA 0.24 0.20 0.82 -0.75 4.63 5.13 3hilA1 ASP 930 HB2 0.18 -0.04 0.13 -0.04 2.71 2.94 3hilA1 ASP 930 HB3 0.30 0.04 -0.09 -0.04 2.70 2.91 3hilA1 THR 931 H 0.09 0.16 0.03 -0.55 8.28 8.01 3hilA1 THR 931 HA 0.06 0.19 0.82 -0.75 4.39 4.71 3hilA1 THR 931 HB 0.02 0.03 0.17 -0.04 4.32 4.50 3hilA1 THR 931 HG23 0.05 0.04 -0.10 -0.04 1.22 1.16 3hilA1 MET 932 H -0.00 0.28 0.07 -0.55 8.47 8.27 3hilA1 MET 932 HA -0.11 0.08 0.31 -0.75 4.52 4.05 3hilA1 MET 932 HB2 -0.08 0.04 0.06 -0.04 2.15 2.13 3hilA1 MET 932 HB3 -0.19 0.07 -0.06 -0.04 2.03 1.81 3hilA1 MET 932 HG2 -0.02 -0.03 -0.49 -0.04 2.63 2.04 3hilA1 MET 932 HG3 -0.14 0.30 -0.21 -0.04 2.56 2.47 3hilA1 MET 932 HE3 -0.80 0.02 -0.07 -0.04 2.10 1.21 3hilA1 GLU 933 H -0.02 0.07 -0.18 -0.55 8.60 7.92 3hilA1 GLU 933 HA -0.02 0.14 0.43 -0.75 4.29 4.08 3hilA1 GLU 933 HB2 -0.00 -0.06 0.08 -0.04 2.09 2.06 3hilA1 GLU 933 HB3 0.00 0.07 -0.07 -0.04 1.99 1.95 3hilA1 GLU 933 HG2 -0.01 0.05 0.07 -0.04 2.34 2.40 3hilA1 GLU 933 HG3 -0.02 -0.00 0.03 -0.04 2.34 2.30 3hilA1 CYS 934 H 0.02 0.12 -0.39 -0.55 8.50 7.71 3hilA1 CYS 934 HA 0.03 0.10 0.41 -0.75 4.58 4.36 3hilA1 CYS 934 HB2 0.09 0.12 0.03 -0.04 2.97 3.17 3hilA1 CYS 934 HB3 0.07 0.11 0.13 -0.04 2.97 3.24 3hilA1 VAL 935 H -0.01 0.34 -0.49 -0.55 8.24 7.53 3hilA1 VAL 935 HA 0.09 0.17 0.49 -0.75 4.13 4.13 3hilA1 VAL 935 HB 0.09 -0.02 0.04 -0.04 2.12 2.19 3hilA1 VAL 935 HG13 0.20 0.01 -0.12 -0.04 0.97 1.02 3hilA1 VAL 935 HG23 -0.51 0.08 -0.10 -0.04 0.95 0.39 3hilA1 LEU 936 H -0.00 0.27 -0.16 -0.55 8.37 7.93 3hilA1 LEU 936 HA -0.01 0.06 0.18 -0.75 4.35 3.83 3hilA1 LEU 936 HB2 0.01 0.03 0.06 -0.04 1.64 1.70 3hilA1 LEU 936 HB3 0.02 0.03 0.05 -0.04 1.64 1.70 3hilA1 LEU 936 HG 0.00 0.02 0.15 -0.04 1.64 1.77 3hilA1 LEU 936 HD13 0.01 -0.01 0.03 -0.04 0.93 0.92 3hilA1 LEU 936 HD23 0.10 -0.01 0.00 -0.04 0.89 0.94 3hilA1 GLU 937 H 0.01 0.10 -0.41 -0.55 8.60 7.74 3hilA1 GLU 937 HA -0.01 0.25 0.84 -0.75 4.29 4.62 3hilA1 GLU 937 HB2 0.00 0.01 -0.00 -0.04 2.09 2.06 3hilA1 GLU 937 HB3 0.00 -0.02 0.13 -0.04 1.99 2.05 3hilA1 LEU 938 H 0.01 0.46 -0.21 -0.55 8.37 8.09 3hilA1 LEU 938 HA 0.01 -0.03 0.47 -0.75 4.35 4.04 3hilA1 LEU 938 HB2 0.07 0.17 0.09 -0.04 1.64 1.93 3hilA1 LEU 938 HB3 0.05 -0.06 -0.09 -0.04 1.64 1.51 3hilA1 LEU 938 HG 0.09 0.02 0.09 -0.04 1.64 1.80 3hilA1 LEU 938 HD13 0.27 -0.01 -0.04 -0.04 0.93 1.11 3hilA1 LEU 938 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.79 3hilA1 THR 939 H -0.00 0.04 0.23 -0.55 8.28 8.00 3hilA1 THR 939 HA -0.00 0.32 0.90 -0.75 4.39 4.85 3hilA1 THR 939 HB -0.01 -0.06 0.18 -0.04 4.32 4.39 3hilA1 THR 939 HG23 -0.00 0.09 -0.06 -0.04 1.22 1.21 3hilA1 ALA 940 H -0.01 0.24 0.15 -0.55 8.40 8.24 3hilA1 ALA 940 HA -0.02 0.12 0.50 -0.75 4.34 4.18 3hilA1 ALA 940 HB3 -0.01 0.04 0.10 -0.04 1.41 1.50 3hilA1 GLU 941 H -0.01 0.08 -0.16 -0.55 8.60 7.96 3hilA1 GLU 941 HA -0.02 0.12 0.53 -0.75 4.29 4.16 3hilA1 ASP 942 H -0.02 0.01 -0.17 -0.55 8.40 7.68 3hilA1 ASP 942 HA -0.03 0.09 0.42 -0.75 4.63 4.36 3hilA1 ASP 942 HB2 -0.02 0.02 0.22 -0.04 2.71 2.89 3hilA1 ASP 942 HB3 -0.04 0.10 -0.04 -0.04 2.70 2.67 3hilA1 LEU 943 H -0.04 0.48 -0.10 -0.55 8.37 8.16 3hilA1 LEU 943 HA -0.14 0.04 0.47 -0.75 4.35 3.97 3hilA1 LEU 943 HB2 -0.06 0.04 0.17 -0.04 1.64 1.75 3hilA1 LEU 943 HB3 -0.12 0.07 0.06 -0.04 1.64 1.61 3hilA1 LEU 943 HG -0.02 0.12 -0.02 -0.04 1.64 1.68 3hilA1 LEU 943 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.82 3hilA1 LEU 943 HD23 -0.08 -0.01 -0.07 -0.04 0.89 0.69 3hilA1 THR 944 H -0.04 0.52 -0.12 -0.55 8.28 8.09 3hilA1 THR 944 HA -0.04 -0.01 0.17 -0.75 4.39 3.76 3hilA1 THR 944 HB -0.02 0.08 0.20 -0.04 4.32 4.54 3hilA1 THR 944 HG23 -0.01 -0.02 -0.11 -0.04 1.22 1.04 3hilA1 GLN 945 H -0.03 0.58 -0.11 -0.55 8.47 8.36 3hilA1 GLN 945 HA -0.01 -0.00 0.35 -0.75 4.36 3.94 3hilA1 MET 946 H -0.05 0.30 -0.57 -0.55 8.47 7.61 3hilA1 MET 946 HA -0.03 0.06 0.56 -0.75 4.52 4.36 3hilA1 MET 946 HB2 -0.13 0.28 0.19 -0.04 2.15 2.45 3hilA1 MET 946 HB3 -0.14 -0.05 0.03 -0.04 2.03 1.83 3hilA1 MET 946 HG2 -0.15 -0.06 -0.07 -0.04 2.63 2.32 3hilA1 MET 946 HG3 -0.13 0.02 0.03 -0.04 2.56 2.45 3hilA1 MET 946 HE3 -0.16 -0.02 -0.26 -0.04 2.10 1.63 3hilA1 GLY 947 H -0.00 0.59 -0.35 -0.55 8.43 8.12 3hilA1 GLY 947 HA2 0.05 0.01 0.29 -0.51 4.01 3.85 3hilA1 GLY 947 HA3 0.14 0.07 0.65 -0.51 4.01 4.36 3hilA1 ILE 948 H -0.07 0.73 -0.13 -0.55 8.25 8.23 3hilA1 ILE 948 HA -0.22 0.06 0.76 -0.75 4.18 4.03 3hilA1 ILE 948 HB -0.26 -0.03 0.06 -0.04 1.89 1.62 3hilA1 ILE 948 HG12 -0.70 0.01 -0.17 -0.04 1.49 0.59 3hilA1 ILE 948 HG13 -0.20 0.11 -0.32 -0.04 1.21 0.76 3hilA1 ILE 948 HG23 -0.73 -0.02 -0.15 -0.04 0.93 -0.01 3hilA1 ILE 948 HD13 -0.36 -0.01 -0.07 -0.04 0.88 0.39 3hilA1 THR 949 H -0.02 0.12 0.02 -0.55 8.28 7.85 3hilA1 THR 949 HA -0.04 0.21 0.58 -0.75 4.39 4.38 3hilA1 THR 949 HB -0.02 -0.01 -0.00 -0.04 4.32 4.25 3hilA1 THR 949 HG23 -0.00 -0.00 -0.21 -0.04 1.22 0.96 3hilA1 LEU 950 H -0.02 0.02 0.05 -0.55 8.37 7.87 3hilA1 LEU 950 HA -0.09 0.18 0.53 -0.75 4.35 4.21 3hilA1 LEU 950 HB2 -0.31 -0.04 0.15 -0.04 1.64 1.40 3hilA1 LEU 950 HB3 -0.38 -0.01 0.09 -0.04 1.64 1.29 3hilA1 LEU 950 HG -0.02 -0.04 0.08 -0.04 1.64 1.62 3hilA1 LEU 950 HD13 -0.05 0.02 0.04 -0.04 0.93 0.90 3hilA1 LEU 950 HD23 -0.08 0.03 0.03 -0.04 0.89 0.83 3hilA1 PRO 951 HA -0.03 0.10 0.37 -0.51 4.44 4.37 3hilA1 PRO 951 HB2 -0.03 0.02 0.01 -0.04 2.28 2.24 3hilA1 PRO 951 HB3 -0.02 0.07 0.10 -0.04 2.02 2.13 3hilA1 PRO 951 HG2 -0.04 0.04 0.12 -0.04 2.03 2.12 3hilA1 PRO 951 HG3 -0.03 0.11 0.14 -0.04 2.03 2.21 3hilA1 PRO 951 HD2 -0.08 0.04 0.24 -0.04 3.68 3.84 3hilA1 PRO 951 HD3 -0.05 0.27 0.34 -0.04 3.65 4.17 3hilA1 GLY 952 H -0.07 0.16 -0.08 -0.55 8.43 7.90 3hilA1 GLY 952 HA2 0.02 0.10 0.49 -0.51 4.01 4.12 3hilA1 GLY 952 HA3 0.02 0.09 0.27 -0.51 4.01 3.88 3hilA1 HIS 953 H -0.03 0.15 -0.43 -0.55 8.41 7.55 3hilA1 HIS 953 HA 0.02 0.12 0.52 -0.75 4.63 4.54 3hilA1 HIS 953 HB2 -0.01 0.08 0.06 -0.04 3.26 3.35 3hilA1 HIS 953 HB3 0.05 0.02 -0.01 -0.04 3.20 3.22 3hilA1 HIS 953 HD2 0.03 -0.01 -0.29 -0.04 6.97 6.65 3hilA1 HIS 953 HE1 0.03 0.02 0.00 -0.04 7.75 7.76 3hilA1 GLN 954 H 0.02 0.53 -0.06 -0.55 8.47 8.42 3hilA1 GLN 954 HA -0.02 0.03 0.41 -0.75 4.36 4.03 3hilA1 GLN 954 HB2 -0.01 0.07 0.11 -0.04 2.15 2.28 3hilA1 GLN 954 HB3 -0.01 -0.07 -0.03 -0.04 2.02 1.88 3hilA1 GLN 954 HG2 -0.06 0.00 -0.04 -0.04 2.40 2.26 3hilA1 GLN 954 HG3 -0.05 0.06 -0.30 -0.04 2.39 2.06 3hilA1 GLN 954 HE21 -0.03 -0.05 0.08 -0.04 6.97 6.93 3hilA1 GLN 954 HE22 -0.06 0.57 0.16 -0.04 7.69 8.32 3hilA1 LYS 955 H 0.02 0.63 -0.19 -0.55 8.42 8.33 3hilA1 LYS 955 HA 0.02 -0.02 0.40 -0.75 4.32 3.97 3hilA1 LYS 955 HB2 0.01 0.02 0.09 -0.04 1.87 1.95 3hilA1 LYS 955 HB3 0.03 0.07 0.12 -0.04 1.79 1.97 3hilA1 LYS 955 HG2 0.02 0.04 -0.21 -0.04 1.46 1.27 3hilA1 LYS 955 HG3 0.02 -0.05 -0.00 -0.04 1.46 1.38 3hilA1 LYS 955 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 3hilA1 LYS 955 HD3 0.01 -0.00 -0.03 -0.04 1.68 1.62 3hilA1 LYS 955 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 3hilA1 LYS 955 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 3hilA1 ARG 956 H 0.05 0.55 -0.14 -0.55 8.46 8.36 3hilA1 ARG 956 HA 0.03 0.01 0.50 -0.75 4.34 4.13 3hilA1 ARG 956 HB2 0.03 0.01 0.15 -0.04 1.90 2.05 3hilA1 ARG 956 HB3 0.02 0.02 0.19 -0.04 1.80 1.99 3hilA1 ARG 956 HG2 -0.07 0.05 -0.04 -0.04 1.67 1.56 3hilA1 ARG 956 HG3 -0.03 -0.06 -0.19 -0.04 1.67 1.34 3hilA1 ARG 956 HD2 -0.04 0.15 0.07 -0.04 3.22 3.36 3hilA1 ARG 956 HD3 0.01 -0.07 0.06 -0.04 3.22 3.18 3hilA1 ILE 957 H 0.04 0.60 -0.20 -0.55 8.25 8.13 3hilA1 ILE 957 HA 0.12 0.01 0.38 -0.75 4.18 3.93 3hilA1 ILE 957 HB 0.08 0.11 0.15 -0.04 1.89 2.18 3hilA1 ILE 957 HG12 -0.15 -0.06 -0.05 -0.04 1.49 1.19 3hilA1 ILE 957 HG13 -0.05 0.01 -0.02 -0.04 1.21 1.11 3hilA1 ILE 957 HG23 0.42 -0.02 -0.16 -0.04 0.93 1.14 3hilA1 ILE 957 HD13 -0.03 -0.02 -0.10 -0.04 0.88 0.69 3hilA1 LEU 958 H 0.06 0.70 0.02 -0.55 8.37 8.60 3hilA1 LEU 958 HA 0.04 0.04 0.33 -0.75 4.35 4.01 3hilA1 LEU 958 HB2 0.02 0.03 0.08 -0.04 1.64 1.73 3hilA1 LEU 958 HB3 0.01 -0.02 -0.01 -0.04 1.64 1.58 3hilA1 LEU 958 HG 0.04 0.12 -0.01 -0.04 1.64 1.75 3hilA1 LEU 958 HD13 0.00 -0.05 -0.12 -0.04 0.93 0.72 3hilA1 LEU 958 HD23 0.03 -0.01 -0.22 -0.04 0.89 0.66 3hilA1 CYS 959 H 0.03 0.68 -0.07 -0.55 8.50 8.59 3hilA1 CYS 959 HA -0.01 0.00 0.52 -0.75 4.58 4.34 3hilA1 CYS 959 HB2 0.03 0.15 0.10 -0.04 2.97 3.21 3hilA1 CYS 959 HB3 0.02 -0.04 -0.05 -0.04 2.97 2.86 3hilA1 SER 960 H 0.07 0.45 -0.29 -0.55 8.46 8.14 3hilA1 SER 960 HA 0.09 0.02 0.47 -0.75 4.49 4.31 3hilA1 SER 960 HB2 0.20 0.02 0.10 -0.04 3.95 4.23 3hilA1 SER 960 HB3 0.33 0.16 0.18 -0.04 3.93 4.56 3hilA1 ILE 961 H -0.10 0.51 -0.07 -0.55 8.25 8.04 3hilA1 ILE 961 HA -2.00 -0.05 0.39 -0.75 4.18 1.77 3hilA1 ILE 961 HB -0.18 0.08 0.13 -0.04 1.89 1.89 3hilA1 ILE 961 HG12 -0.45 -0.10 -0.07 -0.04 1.49 0.83 3hilA1 ILE 961 HG13 -0.06 0.02 0.03 -0.04 1.21 1.15 3hilA1 ILE 961 HG23 -0.23 -0.00 -0.08 -0.04 0.93 0.58 3hilA1 ILE 961 HD13 0.11 0.00 -0.09 -0.04 0.88 0.86 3hilA1 GLN 962 H -0.16 0.52 -0.10 -0.55 8.47 8.18 3hilA1 GLN 962 HA -0.10 0.02 0.52 -0.75 4.36 4.05 3hilA1 GLN 962 HB2 -0.05 0.09 0.12 -0.04 2.15 2.27 3hilA1 GLN 962 HB3 -0.04 -0.07 0.04 -0.04 2.02 1.91 3hilA1 GLN 962 HG2 -0.06 0.21 0.09 -0.04 2.40 2.61 3hilA1 GLN 962 HG3 -0.03 -0.11 0.01 -0.04 2.39 2.22 3hilA1 GLN 962 HE21 -0.04 -0.01 0.00 -0.04 6.97 6.89 3hilA1 GLN 962 HE22 -0.05 0.02 0.00 -0.04 7.69 7.62 3hilA1 GLY 963 H -0.12 0.35 -0.44 -0.55 8.43 7.66 3hilA1 GLY 963 HA2 0.02 -0.01 0.49 -0.51 4.01 4.00 3hilA1 GLY 963 HA3 0.04 -0.05 0.32 -0.51 4.01 3.81 3hilA1 PHE 964 H -0.17 0.38 -0.40 -0.55 8.34 7.60 3hilA1 PHE 964 HA -0.01 -0.01 0.08 -0.75 4.62 3.92 3hilA1 PHE 964 HB2 -0.04 0.13 0.07 -0.04 3.15 3.27 3hilA1 PHE 964 HB3 -0.06 -0.11 0.04 -0.04 3.06 2.89 3hilA1 PHE 964 HD2 -0.03 0.01 -0.03 -0.04 7.28 7.19 3hilA1 PHE 964 HE2 -0.07 -0.04 -0.11 -0.04 7.38 7.11 3hilA1 PHE 964 HZ -1.40 -0.09 -0.12 -0.04 7.32 5.67