============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 9 1.000 4.794 54.481 57.146 -99.200 -91.000 PHE 19 1.000 -4.490 40.676 60.895 -99.200 -91.000 PHE 20 1.000 -1.438 37.280 59.703 -99.200 -91.000 TYR 21 0.840 -4.597 33.700 69.890 -99.200 -91.000 TYR 23 0.840 -5.822 32.062 60.125 -99.200 -91.000 TYR 34 0.840 13.260 47.783 57.445 -99.200 -91.000 PHE 46 1.000 0.045 32.581 57.291 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ek1G1 THR 876 HA 0.05 -0.12 0.08 -0.75 4.39 3.64 2ek1G1 THR 876 HB 0.12 -0.15 -0.09 -0.04 4.32 4.16 2ek1G1 THR 876 HG23 0.04 -0.00 -0.22 -0.04 1.22 0.99 2ek1G1 VAL 877 H 0.02 0.13 0.10 -0.55 8.24 7.95 2ek1G1 VAL 877 HA -0.01 0.35 1.24 -0.75 4.13 4.95 2ek1G1 VAL 877 HB -0.00 -0.07 0.05 -0.04 2.12 2.06 2ek1G1 VAL 877 HG13 -0.04 0.03 -0.24 -0.04 0.97 0.68 2ek1G1 VAL 877 HG23 -0.03 -0.01 -0.19 -0.04 0.95 0.67 2ek1G1 ILE 878 H 0.02 0.62 0.31 -0.55 8.25 8.65 2ek1G1 ILE 878 HA 0.05 0.28 0.84 -0.75 4.18 4.60 2ek1G1 ILE 878 HB 0.09 0.16 -0.07 -0.04 1.89 2.03 2ek1G1 ILE 878 HG12 0.08 0.08 -0.07 -0.04 1.49 1.54 2ek1G1 ILE 878 HG13 0.12 0.02 -0.53 -0.04 1.21 0.78 2ek1G1 ILE 878 HG23 0.17 -0.01 -0.22 -0.04 0.93 0.83 2ek1G1 ILE 878 HD13 0.30 -0.04 -0.21 -0.04 0.88 0.89 2ek1G1 LYS 879 H 0.04 0.53 0.24 -0.55 8.42 8.68 2ek1G1 LYS 879 HA 0.01 0.31 0.97 -0.75 4.32 4.85 2ek1G1 LYS 879 HB2 0.01 0.04 -0.02 -0.04 1.87 1.85 2ek1G1 LYS 879 HB3 0.02 -0.12 0.17 -0.04 1.79 1.82 2ek1G1 LYS 879 HG2 0.00 -0.06 -0.30 -0.04 1.46 1.06 2ek1G1 LYS 879 HG3 -0.01 0.03 -0.00 -0.04 1.46 1.44 2ek1G1 LYS 879 HD2 0.00 0.04 -0.05 -0.04 1.69 1.64 2ek1G1 LYS 879 HD3 0.00 -0.05 -0.05 -0.04 1.68 1.55 2ek1G1 LYS 879 HE2 -0.01 -0.03 -0.08 -0.04 2.99 2.82 2ek1G1 LYS 879 HE3 -0.01 -0.00 -0.06 -0.04 2.99 2.87 2ek1G1 VAL 880 H 0.01 0.86 0.35 -0.55 8.24 8.92 2ek1G1 VAL 880 HA 0.04 0.28 1.16 -0.75 4.13 4.86 2ek1G1 VAL 880 HB 0.02 -0.07 0.09 -0.04 2.12 2.11 2ek1G1 VAL 880 HG13 -0.08 -0.01 -0.21 -0.04 0.97 0.64 2ek1G1 VAL 880 HG23 0.23 0.03 -0.22 -0.04 0.95 0.94 2ek1G1 GLN 881 H -0.01 0.61 0.40 -0.55 8.47 8.92 2ek1G1 GLN 881 HA -0.03 0.26 1.07 -0.75 4.36 4.91 2ek1G1 GLN 881 HB2 -0.00 0.00 0.08 -0.04 2.15 2.19 2ek1G1 GLN 881 HB3 -0.00 -0.08 0.13 -0.04 2.02 2.02 2ek1G1 GLN 881 HG2 -0.02 0.01 -0.08 -0.04 2.40 2.27 2ek1G1 GLN 881 HG3 -0.00 -0.05 -0.51 -0.04 2.39 1.78 2ek1G1 GLN 881 HE21 0.00 -0.01 -0.04 -0.04 6.97 6.88 2ek1G1 GLN 881 HE22 -0.01 -0.01 -0.04 -0.04 7.69 7.59 2ek1G1 ASN 882 H -0.00 0.15 0.12 -0.55 8.53 8.25 2ek1G1 ASN 882 HA 0.04 0.03 0.25 -0.75 4.76 4.32 2ek1G1 ASN 882 HB2 0.01 -0.08 -0.07 -0.04 2.88 2.70 2ek1G1 ASN 882 HB3 -0.01 0.24 0.19 -0.04 2.79 3.17 2ek1G1 ASN 882 HD21 0.00 -0.11 0.08 -0.04 7.03 6.96 2ek1G1 ASN 882 HD22 -0.00 0.56 0.17 -0.04 7.74 8.42 2ek1G1 PRO 884 HA 0.09 -0.04 0.13 -0.51 4.44 4.10 2ek1G1 PRO 884 HB2 0.03 0.17 -0.07 -0.04 2.28 2.37 2ek1G1 PRO 884 HB3 0.03 -0.05 0.09 -0.04 2.02 2.06 2ek1G1 PRO 884 HG2 0.00 0.01 0.10 -0.04 2.03 2.10 2ek1G1 PRO 884 HG3 0.01 -0.07 0.22 -0.04 2.03 2.14 2ek1G1 PRO 884 HD2 -0.02 0.03 -0.03 -0.04 3.68 3.63 2ek1G1 PRO 884 HD3 -0.02 -0.08 -0.17 -0.04 3.65 3.33 2ek1G1 PHE 885 H 0.27 0.12 0.03 -0.55 8.34 8.21 2ek1G1 PHE 885 HA -0.05 -0.01 0.38 -0.75 4.62 4.18 2ek1G1 PHE 885 HB2 -0.02 -0.03 0.06 -0.04 3.15 3.11 2ek1G1 PHE 885 HB3 -0.03 0.04 -0.04 -0.04 3.06 2.99 2ek1G1 PHE 885 HD2 -0.03 -0.05 -0.17 -0.04 7.28 6.99 2ek1G1 PHE 885 HE2 -0.02 0.02 -0.05 -0.04 7.38 7.28 2ek1G1 PHE 885 HZ -0.02 -0.01 0.00 -0.04 7.32 7.25 2ek1G1 THR 886 H 0.09 0.06 -0.23 -0.55 8.28 7.66 2ek1G1 THR 886 HA 0.03 0.19 0.87 -0.75 4.39 4.72 2ek1G1 THR 886 HB 0.03 0.01 -0.02 -0.04 4.32 4.30 2ek1G1 THR 886 HG23 0.05 0.00 -0.08 -0.04 1.22 1.15 2ek1G1 VAL 887 H 0.00 0.31 0.07 -0.55 8.24 8.07 2ek1G1 VAL 887 HA 0.01 0.08 0.72 -0.75 4.13 4.19 2ek1G1 VAL 887 HB -0.01 0.14 -0.36 -0.04 2.12 1.86 2ek1G1 VAL 887 HG13 -0.04 -0.01 -0.19 -0.04 0.97 0.69 2ek1G1 VAL 887 HG23 -0.01 0.03 -0.14 -0.04 0.95 0.79 2ek1G1 SER 888 H 0.02 0.15 0.13 -0.55 8.46 8.21 2ek1G1 SER 888 HA 0.02 0.28 0.87 -0.75 4.49 4.90 2ek1G1 SER 888 HB2 0.02 0.00 0.12 -0.04 3.95 4.05 2ek1G1 SER 888 HB3 0.02 0.11 0.04 -0.04 3.93 4.06 2ek1G1 ILE 889 H 0.02 0.23 0.18 -0.55 8.25 8.13 2ek1G1 ILE 889 HA 0.03 0.15 0.36 -0.75 4.18 3.96 2ek1G1 ILE 889 HB 0.02 -0.01 0.09 -0.04 1.89 1.95 2ek1G1 ILE 889 HG12 0.02 -0.01 0.12 -0.04 1.49 1.57 2ek1G1 ILE 889 HG13 0.01 0.07 0.06 -0.04 1.21 1.31 2ek1G1 ILE 889 HG23 0.02 0.01 -0.01 -0.04 0.93 0.91 2ek1G1 ILE 889 HD13 0.01 0.01 -0.07 -0.04 0.88 0.79 2ek1G1 ASP 890 H 0.03 0.06 -0.19 -0.55 8.40 7.76 2ek1G1 ASP 890 HA 0.05 0.10 0.41 -0.75 4.63 4.44 2ek1G1 ASP 890 HB2 0.04 -0.06 0.05 -0.04 2.71 2.70 2ek1G1 ASP 890 HB3 0.05 0.09 -0.10 -0.04 2.70 2.70 2ek1G1 GLU 891 H 0.05 0.09 -0.32 -0.55 8.60 7.87 2ek1G1 GLU 891 HA 0.08 0.12 0.48 -0.75 4.29 4.22 2ek1G1 GLU 891 HB2 0.03 0.03 0.06 -0.04 2.09 2.16 2ek1G1 GLU 891 HB3 0.04 0.13 0.01 -0.04 1.99 2.12 2ek1G1 GLU 891 HG2 0.04 0.09 -0.00 -0.04 2.34 2.43 2ek1G1 GLU 891 HG3 0.04 -0.16 0.01 -0.04 2.34 2.19 2ek1G1 ILE 892 H 0.07 0.27 -0.21 -0.55 8.25 7.84 2ek1G1 ILE 892 HA 0.12 0.14 0.40 -0.75 4.18 4.08 2ek1G1 ILE 892 HB 0.10 0.00 0.09 -0.04 1.89 2.05 2ek1G1 ILE 892 HG12 0.01 0.05 -0.14 -0.04 1.49 1.37 2ek1G1 ILE 892 HG13 0.03 -0.03 -0.11 -0.04 1.21 1.05 2ek1G1 ILE 892 HG23 0.25 0.01 -0.16 -0.04 0.93 0.98 2ek1G1 ILE 892 HD13 0.01 -0.01 -0.22 -0.04 0.88 0.62 2ek1G1 LEU 893 H 0.14 0.53 -0.04 -0.55 8.37 8.46 2ek1G1 LEU 893 HA 0.29 0.06 0.31 -0.75 4.35 4.25 2ek1G1 LEU 893 HB2 0.09 0.00 0.11 -0.04 1.64 1.79 2ek1G1 LEU 893 HB3 0.08 0.00 -0.03 -0.04 1.64 1.65 2ek1G1 LEU 893 HG 0.07 0.10 0.04 -0.04 1.64 1.81 2ek1G1 LEU 893 HD13 0.02 -0.03 -0.04 -0.04 0.93 0.84 2ek1G1 LEU 893 HD23 0.04 -0.00 -0.05 -0.04 0.89 0.83 2ek1G1 ASP 894 H 0.14 0.49 -0.14 -0.55 8.40 8.34 2ek1G1 ASP 894 HA 0.22 -0.05 0.40 -0.75 4.63 4.45 2ek1G1 ASP 894 HB2 0.13 0.11 0.19 -0.04 2.71 3.10 2ek1G1 ASP 894 HB3 0.16 0.01 -0.00 -0.04 2.70 2.83 2ek1G1 PHE 895 H 0.26 0.35 -0.54 -0.55 8.34 7.85 2ek1G1 PHE 895 HA -0.05 0.03 0.42 -0.75 4.62 4.28 2ek1G1 PHE 895 HB2 -0.10 0.01 0.11 -0.04 3.15 3.13 2ek1G1 PHE 895 HB3 -0.21 0.16 0.13 -0.04 3.06 3.09 2ek1G1 PHE 895 HD2 -1.15 0.08 -0.15 -0.04 7.28 6.02 2ek1G1 PHE 895 HE2 -0.37 -0.05 -0.26 -0.04 7.38 6.67 2ek1G1 PHE 895 HZ -0.15 0.04 -0.20 -0.04 7.32 6.97 2ek1G1 PHE 896 H 0.33 0.36 -0.35 -0.55 8.34 8.13 2ek1G1 PHE 896 HA 0.07 0.18 0.79 -0.75 4.62 4.89 2ek1G1 PHE 896 HB2 0.24 0.01 0.07 -0.04 3.15 3.42 2ek1G1 PHE 896 HB3 0.36 -0.15 0.08 -0.04 3.06 3.31 2ek1G1 PHE 896 HD2 0.11 0.05 -0.12 -0.04 7.28 7.29 2ek1G1 PHE 896 HE2 0.16 -0.05 -0.19 -0.04 7.38 7.27 2ek1G1 PHE 896 HZ 0.26 -0.01 -0.21 -0.04 7.32 7.31 2ek1G1 TYR 897 H 0.26 0.39 -0.55 -0.55 8.29 7.85 2ek1G1 TYR 897 HA 0.11 -0.12 0.34 -0.75 4.56 4.13 2ek1G1 TYR 897 HB2 0.04 0.37 0.22 -0.04 3.06 3.66 2ek1G1 TYR 897 HB3 0.01 -0.02 0.08 -0.04 2.98 3.01 2ek1G1 TYR 897 HD2 0.02 0.04 -0.11 -0.04 7.15 7.06 2ek1G1 TYR 897 HE2 0.01 -0.04 -0.01 -0.04 6.85 6.77 2ek1G1 GLY 898 H 0.04 0.06 0.15 -0.55 8.43 8.13 2ek1G1 GLY 898 HA2 0.03 -0.08 0.36 -0.51 4.01 3.81 2ek1G1 GLY 898 HA3 -0.05 0.18 0.72 -0.51 4.01 4.34 2ek1G1 TYR 899 H 0.34 0.76 -0.07 -0.55 8.29 8.77 2ek1G1 TYR 899 HA 0.05 0.04 0.73 -0.75 4.56 4.62 2ek1G1 TYR 899 HB2 0.27 0.10 0.00 -0.04 3.06 3.39 2ek1G1 TYR 899 HB3 -0.10 -0.08 -0.06 -0.04 2.98 2.68 2ek1G1 TYR 899 HD2 0.01 0.14 -0.03 -0.04 7.15 7.23 2ek1G1 TYR 899 HE2 -0.06 0.02 -0.11 -0.04 6.85 6.67 2ek1G1 GLN 900 H 0.20 0.08 0.12 -0.55 8.47 8.33 2ek1G1 GLN 900 HA 0.13 0.17 0.57 -0.75 4.36 4.48 2ek1G1 GLN 900 HB2 0.11 -0.02 0.20 -0.04 2.15 2.40 2ek1G1 GLN 900 HB3 0.13 -0.16 0.21 -0.04 2.02 2.15 2ek1G1 GLN 900 HG2 0.05 -0.04 0.02 -0.04 2.40 2.39 2ek1G1 GLN 900 HG3 0.05 0.08 -0.01 -0.04 2.39 2.47 2ek1G1 GLN 900 HE21 0.01 0.03 -0.11 -0.04 6.97 6.86 2ek1G1 GLN 900 HE22 0.05 0.08 -0.25 -0.04 7.69 7.53 2ek1G1 VAL 901 H 0.15 0.37 0.16 -0.55 8.24 8.37 2ek1G1 VAL 901 HA -0.47 0.18 0.81 -0.75 4.13 3.89 2ek1G1 VAL 901 HB -0.42 0.01 -0.13 -0.04 2.12 1.55 2ek1G1 VAL 901 HG13 0.07 0.03 0.03 -0.04 0.97 1.05 2ek1G1 VAL 901 HG23 -0.39 0.01 -0.21 -0.04 0.95 0.31 2ek1G1 ILE 902 H -0.21 0.61 0.25 -0.55 8.25 8.35 2ek1G1 ILE 902 HA -0.04 0.02 0.40 -0.75 4.18 3.80 2ek1G1 ILE 902 HB -0.12 -0.03 0.03 -0.04 1.89 1.73 2ek1G1 ILE 902 HG12 -0.02 -0.03 -0.12 -0.04 1.49 1.27 2ek1G1 ILE 902 HG13 -0.04 -0.11 -0.22 -0.04 1.21 0.80 2ek1G1 ILE 902 HG23 -0.04 0.04 -0.13 -0.04 0.93 0.76 2ek1G1 ILE 902 HD13 -0.05 0.02 -0.42 -0.04 0.88 0.39 2ek1G1 PRO 903 HA -0.04 -0.00 0.49 -0.51 4.44 4.37 2ek1G1 PRO 903 HB2 -0.02 0.01 0.02 -0.04 2.28 2.24 2ek1G1 PRO 903 HB3 -0.02 0.04 0.15 -0.04 2.02 2.15 2ek1G1 PRO 903 HG2 -0.02 0.03 0.07 -0.04 2.03 2.06 2ek1G1 PRO 903 HG3 -0.02 0.03 0.07 -0.04 2.03 2.07 2ek1G1 PRO 903 HD2 -0.02 0.04 0.22 -0.04 3.68 3.88 2ek1G1 PRO 903 HD3 -0.02 0.17 0.22 -0.04 3.65 3.99 2ek1G1 GLY 904 H -0.03 0.10 0.17 -0.55 8.43 8.12 2ek1G1 GLY 904 HA2 -0.02 -0.01 0.37 -0.51 4.01 3.83 2ek1G1 GLY 904 HA3 -0.03 0.13 0.49 -0.51 4.01 4.10 2ek1G1 SER 905 H -0.07 0.47 -0.55 -0.55 8.46 7.76 2ek1G1 SER 905 HA -0.06 0.24 0.70 -0.75 4.49 4.62 2ek1G1 SER 905 HB2 -0.10 -0.02 0.12 -0.04 3.95 3.90 2ek1G1 SER 905 HB3 -0.09 0.02 -0.05 -0.04 3.93 3.77 2ek1G1 VAL 906 H -0.06 -0.02 -0.20 -0.55 8.24 7.41 2ek1G1 VAL 906 HA -0.08 0.11 0.42 -0.75 4.13 3.83 2ek1G1 VAL 906 HB -0.02 -0.07 0.09 -0.04 2.12 2.09 2ek1G1 VAL 906 HG13 -0.00 -0.00 -0.18 -0.04 0.97 0.74 2ek1G1 VAL 906 HG23 -0.05 -0.00 -0.03 -0.04 0.95 0.83 2ek1G1 CYS 907 H -0.04 0.29 0.25 -0.55 8.50 8.45 2ek1G1 CYS 907 HA 0.01 0.15 1.03 -0.75 4.58 5.01 2ek1G1 CYS 907 HB2 0.03 -0.01 0.08 -0.04 2.97 3.03 2ek1G1 CYS 907 HB3 -0.01 0.06 -0.09 -0.04 2.97 2.90 2ek1G1 LEU 908 H 0.04 0.14 0.11 -0.55 8.37 8.11 2ek1G1 LEU 908 HA -0.08 0.12 0.71 -0.75 4.35 4.35 2ek1G1 LEU 908 HB2 0.03 -0.03 0.11 -0.04 1.64 1.72 2ek1G1 LEU 908 HB3 -0.25 0.05 0.05 -0.04 1.64 1.45 2ek1G1 LEU 908 HG 0.01 -0.02 -0.02 -0.04 1.64 1.57 2ek1G1 LEU 908 HD13 0.00 -0.01 0.02 -0.04 0.93 0.91 2ek1G1 LEU 908 HD23 -0.05 -0.00 -0.13 -0.04 0.89 0.66 2ek1G1 LYS 909 H -0.14 0.68 0.37 -0.55 8.42 8.77 2ek1G1 LYS 909 HA 0.01 0.15 0.77 -0.75 4.32 4.50 2ek1G1 LYS 909 HB2 -0.12 -0.09 -0.08 -0.04 1.87 1.54 2ek1G1 LYS 909 HB3 -0.06 0.04 -0.10 -0.04 1.79 1.63 2ek1G1 LYS 909 HG2 -0.02 0.05 -0.09 -0.04 1.46 1.36 2ek1G1 LYS 909 HG3 -0.05 -0.02 -0.15 -0.04 1.46 1.20 2ek1G1 LYS 909 HD2 -0.03 0.03 -0.08 -0.04 1.69 1.57 2ek1G1 LYS 909 HD3 -0.05 -0.05 -0.12 -0.04 1.68 1.42 2ek1G1 LYS 909 HE2 -0.01 0.02 -0.05 -0.04 2.99 2.91 2ek1G1 LYS 909 HE3 -0.01 0.02 -0.06 -0.04 2.99 2.89 2ek1G1 TYR 910 H 0.12 0.25 0.18 -0.55 8.29 8.29 2ek1G1 TYR 910 HA -0.08 0.06 0.66 -0.75 4.56 4.45 2ek1G1 TYR 910 HB2 -0.03 0.02 0.06 -0.04 3.06 3.07 2ek1G1 TYR 910 HB3 -0.03 -0.03 -0.02 -0.04 2.98 2.86 2ek1G1 TYR 910 HD2 -0.03 0.06 -0.34 -0.04 7.15 6.79 2ek1G1 TYR 910 HE2 -0.03 0.02 -0.01 -0.04 6.85 6.79 2ek1G1 ASN 911 H -0.02 0.12 0.07 -0.55 8.53 8.15 2ek1G1 ASN 911 HA -0.00 0.21 0.60 -0.75 4.76 4.81 2ek1G1 ASN 911 HB2 0.01 -0.13 0.21 -0.04 2.88 2.93 2ek1G1 ASN 911 HB3 -0.03 0.11 0.08 -0.04 2.79 2.91 2ek1G1 ASN 911 HD21 0.04 0.06 0.00 -0.04 7.03 7.09 2ek1G1 ASN 911 HD22 0.00 0.08 0.03 -0.04 7.74 7.82 2ek1G1 GLU 912 H 0.02 0.16 0.15 -0.55 8.60 8.37 2ek1G1 GLU 912 HA 0.02 0.16 0.36 -0.75 4.29 4.07 2ek1G1 GLU 912 HB2 0.01 0.02 0.13 -0.04 2.09 2.21 2ek1G1 GLU 912 HB3 0.02 -0.02 0.08 -0.04 1.99 2.03 2ek1G1 GLU 912 HG2 0.01 0.02 -0.08 -0.04 2.34 2.25 2ek1G1 GLU 912 HG3 0.01 0.03 0.09 -0.04 2.34 2.44 2ek1G1 LYS 913 H 0.03 0.02 -0.17 -0.55 8.42 7.75 2ek1G1 LYS 913 HA 0.02 0.16 0.54 -0.75 4.32 4.29 2ek1G1 LYS 913 HB2 0.04 -0.02 -0.03 -0.04 1.87 1.82 2ek1G1 LYS 913 HB3 0.03 0.05 0.10 -0.04 1.79 1.93 2ek1G1 LYS 913 HG2 0.02 0.05 -0.01 -0.04 1.46 1.48 2ek1G1 LYS 913 HG3 0.02 -0.11 0.02 -0.04 1.46 1.36 2ek1G1 LYS 913 HD2 0.04 0.01 0.00 -0.04 1.69 1.69 2ek1G1 LYS 913 HD3 0.03 0.03 0.01 -0.04 1.68 1.70 2ek1G1 LYS 913 HE2 0.03 -0.02 0.01 -0.04 2.99 2.96 2ek1G1 LYS 913 HE3 0.03 0.02 0.00 -0.04 2.99 3.00 2ek1G1 GLY 914 H 0.06 0.25 -0.67 -0.55 8.43 7.52 2ek1G1 GLY 914 HA2 0.08 0.11 0.10 -0.51 4.01 3.79 2ek1G1 GLY 914 HA3 0.03 0.16 0.30 -0.51 4.01 3.99 2ek1G1 PRO 916 HA -0.56 0.07 0.35 -0.51 4.44 3.79 2ek1G1 PRO 916 HB2 -0.27 0.03 0.11 -0.04 2.28 2.11 2ek1G1 PRO 916 HB3 -0.24 0.01 0.17 -0.04 2.02 1.93 2ek1G1 PRO 916 HG2 0.01 -0.07 0.09 -0.04 2.03 2.02 2ek1G1 PRO 916 HG3 0.01 0.01 0.07 -0.04 2.03 2.09 2ek1G1 PRO 916 HD2 0.05 -0.02 -0.17 -0.04 3.68 3.51 2ek1G1 PRO 916 HD3 0.07 0.05 0.40 -0.04 3.65 4.12 2ek1G1 THR 917 H -0.49 0.25 0.27 -0.55 8.28 7.76 2ek1G1 THR 917 HA -0.95 0.25 1.06 -0.75 4.39 4.00 2ek1G1 THR 917 HB -0.23 0.00 0.05 -0.04 4.32 4.10 2ek1G1 THR 917 HG23 -0.18 -0.01 -0.27 -0.04 1.22 0.72 2ek1G1 GLY 918 H -0.45 0.13 0.15 -0.55 8.43 7.71 2ek1G1 GLY 918 HA2 -0.11 0.26 0.21 -0.51 4.01 3.85 2ek1G1 GLY 918 HA3 -0.08 0.09 0.49 -0.51 4.01 4.00 2ek1G1 GLU 919 H -0.23 -0.02 -0.11 -0.55 8.60 7.70 2ek1G1 GLU 919 HA -0.07 0.43 1.01 -0.75 4.29 4.91 2ek1G1 GLU 919 HB2 -0.10 -0.10 -0.06 -0.04 2.09 1.79 2ek1G1 GLU 919 HB3 -0.06 0.10 0.10 -0.04 1.99 2.09 2ek1G1 GLU 919 HG2 -0.05 -0.01 -0.11 -0.04 2.34 2.12 2ek1G1 GLU 919 HG3 -0.11 0.04 -0.44 -0.04 2.34 1.80 2ek1G1 ALA 920 H -0.04 0.65 0.29 -0.55 8.40 8.76 2ek1G1 ALA 920 HA -0.05 0.14 0.72 -0.75 4.34 4.39 2ek1G1 ALA 920 HB3 -0.03 0.01 -0.15 -0.04 1.41 1.19 2ek1G1 VAL 922 HA -0.21 -0.11 0.14 -0.75 4.13 3.21 2ek1G1 VAL 922 HB -0.24 0.03 -0.04 -0.04 2.12 1.83 2ek1G1 VAL 922 HG13 -0.87 -0.01 -0.29 -0.04 0.97 -0.24 2ek1G1 VAL 922 HG23 -0.06 -0.03 -0.30 -0.04 0.95 0.52 2ek1G1 ALA 923 H -0.32 0.06 0.03 -0.55 8.40 7.62 2ek1G1 ALA 923 HA -0.23 0.42 1.18 -0.75 4.34 4.96 2ek1G1 ALA 923 HB3 -0.12 -0.00 -0.01 -0.04 1.41 1.24 2ek1G1 PHE 924 H -0.00 0.69 0.31 -0.55 8.34 8.78 2ek1G1 PHE 924 HA -0.04 0.18 1.12 -0.75 4.62 5.13 2ek1G1 PHE 924 HB2 -0.03 -0.01 -0.01 -0.04 3.15 3.06 2ek1G1 PHE 924 HB3 -0.00 -0.17 0.09 -0.04 3.06 2.94 2ek1G1 PHE 924 HD2 -0.05 0.11 -0.45 -0.04 7.28 6.85 2ek1G1 PHE 924 HE2 -0.18 0.04 -0.25 -0.04 7.38 6.95 2ek1G1 PHE 924 HZ -1.19 0.04 -0.19 -0.04 7.32 5.94 2ek1G1 GLU 925 H 0.19 0.34 0.24 -0.55 8.60 8.82 2ek1G1 GLU 925 HA 0.05 0.10 0.45 -0.75 4.29 4.13 2ek1G1 GLU 925 HB2 0.08 -0.10 0.22 -0.04 2.09 2.25 2ek1G1 GLU 925 HB3 0.05 -0.00 0.08 -0.04 1.99 2.07 2ek1G1 GLU 925 HG2 0.09 0.08 0.08 -0.04 2.34 2.54 2ek1G1 GLU 925 HG3 0.05 -0.01 0.05 -0.04 2.34 2.39 2ek1G1 SER 926 H 0.10 0.05 0.04 -0.55 8.46 8.10 2ek1G1 SER 926 HA 0.04 0.39 1.04 -0.75 4.49 5.20 2ek1G1 SER 926 HB2 0.03 0.06 0.16 -0.04 3.95 4.16 2ek1G1 SER 926 HB3 0.03 0.11 -0.05 -0.04 3.93 3.99 2ek1G1 ARG 927 H 0.03 0.27 0.18 -0.55 8.46 8.39 2ek1G1 ARG 927 HA 0.04 0.13 0.41 -0.75 4.34 4.16 2ek1G1 ARG 927 HB2 0.02 0.11 0.16 -0.04 1.90 2.15 2ek1G1 ARG 927 HB3 0.02 0.00 0.08 -0.04 1.80 1.86 2ek1G1 ARG 927 HG2 0.01 -0.04 0.11 -0.04 1.67 1.71 2ek1G1 ARG 927 HG3 0.02 0.02 0.11 -0.04 1.67 1.78 2ek1G1 ARG 927 HD2 0.01 0.05 0.04 -0.04 3.22 3.29 2ek1G1 ARG 927 HD3 0.01 -0.01 0.01 -0.04 3.22 3.19 2ek1G1 ASP 928 H 0.02 -0.02 -0.51 -0.55 8.40 7.35 2ek1G1 ASP 928 HA 0.00 0.16 0.46 -0.75 4.63 4.49 2ek1G1 ASP 928 HB2 0.01 -0.12 0.10 -0.04 2.71 2.66 2ek1G1 ASP 928 HB3 0.01 0.09 -0.06 -0.04 2.70 2.70 2ek1G1 GLU 929 H 0.01 0.01 -0.03 -0.55 8.60 8.04 2ek1G1 GLU 929 HA -0.00 0.08 0.36 -0.75 4.29 3.98 2ek1G1 GLU 929 HB2 0.04 -0.05 0.19 -0.04 2.09 2.24 2ek1G1 GLU 929 HB3 0.06 0.09 0.18 -0.04 1.99 2.28 2ek1G1 GLU 929 HG2 0.18 0.02 0.15 -0.04 2.34 2.64 2ek1G1 GLU 929 HG3 -0.15 0.11 -0.10 -0.04 2.34 2.15 2ek1G1 ALA 930 H -0.03 0.44 -0.32 -0.55 8.40 7.94 2ek1G1 ALA 930 HA -0.47 0.10 0.34 -0.75 4.34 3.56 2ek1G1 ALA 930 HB3 0.10 0.02 -0.05 -0.04 1.41 1.44 2ek1G1 THR 931 H -0.03 0.55 -0.05 -0.55 8.28 8.20 2ek1G1 THR 931 HA -0.03 0.01 0.42 -0.75 4.39 4.03 2ek1G1 THR 931 HB -0.00 -0.04 0.20 -0.04 4.32 4.44 2ek1G1 THR 931 HG23 -0.01 0.13 0.22 -0.04 1.22 1.51 2ek1G1 ALA 932 H -0.09 0.40 -0.59 -0.55 8.40 7.57 2ek1G1 ALA 932 HA -0.02 0.00 0.40 -0.75 4.34 3.97 2ek1G1 ALA 932 HB3 0.04 0.03 0.03 -0.04 1.41 1.47 2ek1G1 ALA 933 H -0.34 0.44 -0.08 -0.55 8.40 7.88 2ek1G1 ALA 933 HA -0.57 0.04 0.47 -0.75 4.34 3.53 2ek1G1 ALA 933 HB3 -0.69 0.04 0.06 -0.04 1.41 0.77 2ek1G1 VAL 934 H -0.09 0.37 -0.20 -0.55 8.24 7.76 2ek1G1 VAL 934 HA 0.06 0.03 0.30 -0.75 4.13 3.77 2ek1G1 VAL 934 HB -0.00 0.03 0.11 -0.04 2.12 2.21 2ek1G1 VAL 934 HG13 0.03 0.07 -0.07 -0.04 0.97 0.95 2ek1G1 VAL 934 HG23 0.03 -0.00 -0.16 -0.04 0.95 0.78 2ek1G1 ILE 935 H -0.03 0.33 -0.20 -0.55 8.25 7.81 2ek1G1 ILE 935 HA 0.01 0.06 0.50 -0.75 4.18 4.00 2ek1G1 ILE 935 HB -0.00 0.01 0.14 -0.04 1.89 2.00 2ek1G1 ILE 935 HG12 0.00 -0.05 0.01 -0.04 1.49 1.41 2ek1G1 ILE 935 HG13 0.00 0.04 0.02 -0.04 1.21 1.23 2ek1G1 ILE 935 HG23 -0.00 0.02 0.10 -0.04 0.93 1.01 2ek1G1 ILE 935 HD13 0.01 -0.01 0.02 -0.04 0.88 0.85 2ek1G1 ASP 936 H -0.02 0.61 0.05 -0.55 8.40 8.49 2ek1G1 ASP 936 HA 0.01 -0.03 0.37 -0.75 4.63 4.22 2ek1G1 ASP 936 HB2 0.01 0.03 0.17 -0.04 2.71 2.88 2ek1G1 ASP 936 HB3 0.06 -0.03 0.02 -0.04 2.70 2.70 2ek1G1 LEU 937 H -0.06 0.44 -0.18 -0.55 8.37 8.02 2ek1G1 LEU 937 HA -0.07 0.13 0.68 -0.75 4.35 4.34 2ek1G1 LEU 937 HB2 -0.06 0.18 0.05 -0.04 1.64 1.76 2ek1G1 LEU 937 HB3 -0.34 -0.06 0.00 -0.04 1.64 1.20 2ek1G1 LEU 937 HG -0.20 -0.11 0.01 -0.04 1.64 1.30 2ek1G1 LEU 937 HD13 -0.56 0.01 -0.01 -0.04 0.93 0.32 2ek1G1 LEU 937 HD23 -0.26 0.02 -0.07 -0.04 0.89 0.54 2ek1G1 ASN 938 H 0.04 0.41 -0.13 -0.55 8.53 8.29 2ek1G1 ASN 938 HA 0.10 -0.11 0.40 -0.75 4.76 4.40 2ek1G1 ASN 938 HB2 0.04 0.41 0.32 -0.04 2.88 3.61 2ek1G1 ASN 938 HB3 0.03 0.03 0.14 -0.04 2.79 2.95 2ek1G1 ASN 938 HD21 0.02 -0.09 -0.01 -0.04 7.03 6.91 2ek1G1 ASN 938 HD22 0.02 0.04 -0.09 -0.04 7.74 7.67 2ek1G1 ASP 939 H 0.06 0.53 0.41 -0.55 8.40 8.84 2ek1G1 ASP 939 HA 0.03 -0.02 0.39 -0.75 4.63 4.28 2ek1G1 ASP 939 HB2 0.03 -0.12 -0.17 -0.04 2.71 2.41 2ek1G1 ASP 939 HB3 0.03 0.23 0.12 -0.04 2.70 3.04 2ek1G1 ARG 940 H 0.14 0.54 -0.34 -0.55 8.46 8.25 2ek1G1 ARG 940 HA 0.07 0.03 0.68 -0.75 4.34 4.38 2ek1G1 ARG 940 HB2 0.20 0.20 0.17 -0.04 1.90 2.43 2ek1G1 ARG 940 HB3 0.20 0.00 0.09 -0.04 1.80 2.04 2ek1G1 ARG 940 HG2 0.01 -0.11 0.10 -0.04 1.67 1.64 2ek1G1 ARG 940 HG3 0.01 0.14 0.06 -0.04 1.67 1.84 2ek1G1 ARG 940 HD2 -0.23 0.00 0.07 -0.04 3.22 3.03 2ek1G1 ARG 940 HD3 -0.11 -0.06 0.06 -0.04 3.22 3.07 2ek1G1 PRO 941 HA 0.02 0.29 1.02 -0.51 4.44 5.25 2ek1G1 PRO 941 HB2 0.02 0.15 -0.25 -0.04 2.28 2.16 2ek1G1 PRO 941 HB3 0.03 -0.07 -0.26 -0.04 2.02 1.67 2ek1G1 PRO 941 HG2 0.06 0.04 0.03 -0.04 2.03 2.13 2ek1G1 PRO 941 HG3 0.03 -0.03 0.00 -0.04 2.03 1.99 2ek1G1 PRO 941 HD2 0.07 0.08 0.22 -0.04 3.68 4.02 2ek1G1 PRO 941 HD3 0.05 0.12 0.18 -0.04 3.65 3.95 2ek1G1 ILE 942 H -0.05 0.55 0.16 -0.55 8.25 8.36 2ek1G1 ILE 942 HA -0.05 0.21 0.88 -0.75 4.18 4.47 2ek1G1 ILE 942 HB -0.13 -0.03 0.02 -0.04 1.89 1.71 2ek1G1 ILE 942 HG12 -0.67 0.07 -0.26 -0.04 1.49 0.59 2ek1G1 ILE 942 HG13 -0.38 -0.05 -0.15 -0.04 1.21 0.58 2ek1G1 ILE 942 HG23 -0.07 -0.03 -0.19 -0.04 0.93 0.61 2ek1G1 ILE 942 HD13 -0.34 0.01 -0.07 -0.04 0.88 0.44 2ek1G1 GLY 943 H -0.03 0.11 0.06 -0.55 8.43 8.03 2ek1G1 GLY 943 HA2 0.00 0.25 0.80 -0.51 4.01 4.55 2ek1G1 GLY 943 HA3 -0.00 -0.07 0.47 -0.51 4.01 3.90 2ek1G1 SER 944 H -0.00 0.13 0.16 -0.55 8.46 8.21 2ek1G1 SER 944 HA 0.00 0.18 0.54 -0.75 4.49 4.46 2ek1G1 SER 944 HB2 -0.00 -0.02 0.11 -0.04 3.95 3.99 2ek1G1 SER 944 HB3 -0.01 -0.01 0.09 -0.04 3.93 3.96 2ek1G1 ARG 945 H -0.01 -0.15 -0.62 -0.55 8.46 7.13 2ek1G1 ARG 945 HA -0.00 0.28 1.26 -0.75 4.34 5.12 2ek1G1 ARG 945 HB2 -0.02 0.02 0.02 -0.04 1.90 1.87 2ek1G1 ARG 945 HB3 -0.01 0.16 0.09 -0.04 1.80 2.01 2ek1G1 ARG 945 HG2 -0.01 0.05 -0.21 -0.04 1.67 1.46 2ek1G1 ARG 945 HG3 -0.01 -0.30 0.04 -0.04 1.67 1.36 2ek1G1 ARG 945 HD2 0.01 -0.15 -0.04 -0.04 3.22 2.99 2ek1G1 ARG 945 HD3 0.02 0.12 0.37 -0.04 3.22 3.68 2ek1G1 LYS 946 H -0.00 0.12 0.14 -0.55 8.42 8.13 2ek1G1 LYS 946 HA 0.01 0.19 0.19 -0.75 4.32 3.96 2ek1G1 LYS 946 HB2 0.01 -0.11 0.11 -0.04 1.87 1.84 2ek1G1 LYS 946 HB3 0.02 0.09 0.02 -0.04 1.79 1.87 2ek1G1 LYS 946 HG2 0.02 0.18 -0.01 -0.04 1.46 1.61 2ek1G1 LYS 946 HG3 0.01 -0.10 0.01 -0.04 1.46 1.34 2ek1G1 LYS 946 HD2 0.01 -0.08 0.04 -0.04 1.69 1.61 2ek1G1 LYS 946 HD3 0.01 0.06 0.05 -0.04 1.68 1.77 2ek1G1 LYS 946 HE2 0.01 0.06 0.02 -0.04 2.99 3.04 2ek1G1 LYS 946 HE3 0.01 -0.04 0.01 -0.04 2.99 2.93 2ek1G1 VAL 947 H -0.01 0.83 0.17 -0.55 8.24 8.68 2ek1G1 VAL 947 HA -0.05 0.22 0.79 -0.75 4.13 4.33 2ek1G1 VAL 947 HB -0.15 0.09 0.02 -0.04 2.12 2.05 2ek1G1 VAL 947 HG13 -0.18 0.01 -0.16 -0.04 0.97 0.60 2ek1G1 VAL 947 HG23 -0.30 0.01 -0.13 -0.04 0.95 0.49 2ek1G1 LYS 948 H -0.02 0.52 0.26 -0.55 8.42 8.63 2ek1G1 LYS 948 HA 0.02 0.10 0.90 -0.75 4.32 4.59 2ek1G1 LYS 948 HB2 0.00 0.02 0.04 -0.04 1.87 1.89 2ek1G1 LYS 948 HB3 0.01 -0.05 0.01 -0.04 1.79 1.72 2ek1G1 LYS 948 HG2 0.01 -0.03 -0.04 -0.04 1.46 1.36 2ek1G1 LYS 948 HG3 0.02 0.02 0.03 -0.04 1.46 1.49 2ek1G1 LYS 948 HD2 0.01 0.07 -0.14 -0.04 1.69 1.58 2ek1G1 LYS 948 HD3 0.01 0.02 -0.12 -0.04 1.68 1.54 2ek1G1 LYS 948 HE2 0.01 0.02 -0.04 -0.04 2.99 2.93 2ek1G1 LYS 948 HE3 0.01 -0.03 -0.04 -0.04 2.99 2.89 2ek1G1 LEU 949 H 0.05 0.18 0.14 -0.55 8.37 8.19 2ek1G1 LEU 949 HA 0.07 0.36 1.24 -0.75 4.35 5.27 2ek1G1 LEU 949 HB2 0.09 0.05 0.22 -0.04 1.64 1.96 2ek1G1 LEU 949 HB3 0.14 0.02 -0.08 -0.04 1.64 1.68 2ek1G1 LEU 949 HG 0.14 -0.09 -0.33 -0.04 1.64 1.33 2ek1G1 LEU 949 HD13 0.29 0.01 -0.24 -0.04 0.93 0.96 2ek1G1 LEU 949 HD23 0.24 0.02 -0.21 -0.04 0.89 0.90 2ek1G1 SER 950 H 0.04 0.57 0.24 -0.55 8.46 8.76 2ek1G1 SER 950 HA 0.03 -0.07 0.49 -0.75 4.49 4.18 2ek1G1 SER 950 HB2 0.02 -0.04 0.11 -0.04 3.95 4.00 2ek1G1 SER 950 HB3 0.02 -0.07 0.24 -0.04 3.93 4.09 2ek1G1 GLY 951 H 0.02 0.02 0.23 -0.55 8.43 8.16 2ek1G1 GLY 951 HA2 0.03 0.03 0.29 -0.51 4.01 3.85 2ek1G1 GLY 951 HA3 0.02 -0.04 0.33 -0.51 4.01 3.81 2ek1G1 PRO 952 HA 0.04 0.41 0.18 -0.51 4.44 4.56 2ek1G1 PRO 952 HB2 0.03 -0.01 0.03 -0.04 2.28 2.29 2ek1G1 PRO 952 HB3 0.05 -0.01 -0.15 -0.04 2.02 1.87 2ek1G1 PRO 952 HG2 0.01 0.03 0.06 -0.04 2.03 2.09 2ek1G1 PRO 952 HG3 0.01 -0.03 0.06 -0.04 2.03 2.02 2ek1G1 PRO 952 HD2 0.01 0.07 0.16 -0.04 3.68 3.88 2ek1G1 PRO 952 HD3 0.01 0.15 -0.06 -0.04 3.65 3.71