============================================================================= 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 10 1.000 21.732 44.213 67.086 -99.200 -91.000 PHE 20 1.000 26.605 40.315 50.277 -99.200 -91.000 PHE 21 1.000 22.269 40.434 47.842 -99.200 -91.000 TYR 22 0.840 26.281 48.905 41.510 -99.200 -91.000 TYR 24 0.840 25.609 39.802 41.294 -99.200 -91.000 TYR 35 0.840 13.183 43.070 62.586 -99.200 -91.000 PHE 47 1.000 19.249 39.757 43.422 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ek1H1 PRO 875 HA 0.04 0.22 0.11 -0.51 4.44 4.30 2ek1H1 PRO 875 HB2 0.01 -0.05 0.13 -0.04 2.28 2.33 2ek1H1 PRO 875 HB3 0.02 -0.01 0.06 -0.04 2.02 2.04 2ek1H1 PRO 875 HG2 0.02 -0.04 -0.05 -0.04 2.03 1.91 2ek1H1 PRO 875 HG3 0.01 -0.02 0.03 -0.04 2.03 2.01 2ek1H1 PRO 875 HD2 0.02 -0.12 0.04 -0.04 3.68 3.57 2ek1H1 PRO 875 HD3 0.02 0.07 0.11 -0.04 3.65 3.81 2ek1H1 THR 876 H 0.07 0.13 -0.07 -0.55 8.28 7.87 2ek1H1 THR 876 HA 0.03 0.10 0.63 -0.75 4.39 4.40 2ek1H1 THR 876 HB 0.03 0.06 -0.02 -0.04 4.32 4.35 2ek1H1 THR 876 HG23 0.01 0.00 -0.00 -0.04 1.22 1.19 2ek1H1 VAL 877 H 0.03 0.08 0.25 -0.55 8.24 8.06 2ek1H1 VAL 877 HA 0.02 0.28 0.68 -0.75 4.13 4.36 2ek1H1 VAL 877 HB 0.01 -0.12 0.09 -0.04 2.12 2.06 2ek1H1 VAL 877 HG13 -0.01 0.04 -0.13 -0.04 0.97 0.83 2ek1H1 VAL 877 HG23 0.00 -0.01 0.07 -0.04 0.95 0.97 2ek1H1 ILE 878 H 0.01 0.86 0.43 -0.55 8.25 9.00 2ek1H1 ILE 878 HA 0.03 0.18 0.82 -0.75 4.18 4.45 2ek1H1 ILE 878 HB 0.14 0.07 0.05 -0.04 1.89 2.11 2ek1H1 ILE 878 HG12 0.01 0.06 -0.23 -0.04 1.49 1.29 2ek1H1 ILE 878 HG13 0.09 -0.04 -0.66 -0.04 1.21 0.56 2ek1H1 ILE 878 HG23 0.06 -0.01 -0.20 -0.04 0.93 0.73 2ek1H1 ILE 878 HD13 -0.11 -0.07 -0.15 -0.04 0.88 0.50 2ek1H1 LYS 879 H 0.03 0.48 0.30 -0.55 8.42 8.67 2ek1H1 LYS 879 HA 0.02 0.30 1.10 -0.75 4.32 4.98 2ek1H1 LYS 879 HB2 0.02 0.05 0.21 -0.04 1.87 2.11 2ek1H1 LYS 879 HB3 0.02 -0.03 -0.04 -0.04 1.79 1.70 2ek1H1 LYS 879 HG2 0.01 0.05 0.02 -0.04 1.46 1.50 2ek1H1 LYS 879 HG3 0.01 -0.00 -0.08 -0.04 1.46 1.34 2ek1H1 LYS 879 HD2 0.01 -0.04 -0.04 -0.04 1.69 1.58 2ek1H1 LYS 879 HD3 0.01 -0.00 -0.03 -0.04 1.68 1.62 2ek1H1 LYS 879 HE2 0.01 -0.01 -0.09 -0.04 2.99 2.86 2ek1H1 LYS 879 HE3 0.01 0.05 -0.04 -0.04 2.99 2.96 2ek1H1 VAL 880 H 0.03 0.59 0.34 -0.55 8.24 8.65 2ek1H1 VAL 880 HA 0.09 0.25 1.00 -0.75 4.13 4.71 2ek1H1 VAL 880 HB 0.04 -0.14 0.05 -0.04 2.12 2.04 2ek1H1 VAL 880 HG13 -0.01 0.01 -0.20 -0.04 0.97 0.72 2ek1H1 VAL 880 HG23 0.26 0.02 -0.25 -0.04 0.95 0.94 2ek1H1 GLN 881 H 0.02 0.50 0.38 -0.55 8.47 8.82 2ek1H1 GLN 881 HA -0.01 0.15 0.92 -0.75 4.36 4.67 2ek1H1 GLN 881 HB2 0.01 0.04 0.07 -0.04 2.15 2.23 2ek1H1 GLN 881 HB3 -0.00 -0.03 0.04 -0.04 2.02 1.99 2ek1H1 GLN 881 HG2 -0.00 -0.01 -0.10 -0.04 2.40 2.24 2ek1H1 GLN 881 HG3 0.01 -0.03 -0.53 -0.04 2.39 1.80 2ek1H1 GLN 881 HE21 0.00 -0.01 -0.06 -0.04 6.97 6.86 2ek1H1 GLN 881 HE22 -0.00 -0.02 -0.05 -0.04 7.69 7.57 2ek1H1 ASN 882 H -0.02 0.15 0.05 -0.55 8.53 8.17 2ek1H1 ASN 882 HA -0.01 0.02 0.26 -0.75 4.76 4.27 2ek1H1 ASN 882 HB2 -0.00 -0.11 -0.38 -0.04 2.88 2.35 2ek1H1 ASN 882 HB3 -0.01 0.24 0.29 -0.04 2.79 3.27 2ek1H1 ASN 882 HD21 -0.00 -0.10 0.07 -0.04 7.03 6.95 2ek1H1 ASN 882 HD22 -0.00 0.54 0.16 -0.04 7.74 8.40 2ek1H1 PRO 884 HA 0.03 -0.02 0.08 -0.51 4.44 4.03 2ek1H1 PRO 884 HB2 0.02 -0.21 -0.04 -0.04 2.28 2.01 2ek1H1 PRO 884 HB3 0.00 0.01 0.13 -0.04 2.02 2.12 2ek1H1 PRO 884 HG2 -0.05 -0.13 -0.10 -0.04 2.03 1.72 2ek1H1 PRO 884 HG3 -0.04 0.08 -0.20 -0.04 2.03 1.82 2ek1H1 PRO 884 HD2 -0.10 -0.03 -0.22 -0.04 3.68 3.29 2ek1H1 PRO 884 HD3 -0.06 0.17 -0.12 -0.04 3.65 3.60 2ek1H1 PHE 885 H 0.18 0.15 0.07 -0.55 8.34 8.19 2ek1H1 PHE 885 HA -0.02 0.13 0.35 -0.75 4.62 4.32 2ek1H1 PHE 885 HB2 -0.01 0.03 0.10 -0.04 3.15 3.23 2ek1H1 PHE 885 HB3 -0.01 -0.04 0.09 -0.04 3.06 3.06 2ek1H1 PHE 885 HD2 0.00 -0.01 -0.01 -0.04 7.28 7.22 2ek1H1 PHE 885 HE2 0.02 0.02 0.01 -0.04 7.38 7.39 2ek1H1 PHE 885 HZ 0.02 0.00 0.01 -0.04 7.32 7.31 2ek1H1 THR 886 H 0.04 -0.00 -0.31 -0.55 8.28 7.45 2ek1H1 THR 886 HA -0.26 0.20 0.58 -0.75 4.39 4.15 2ek1H1 THR 886 HB -0.04 0.01 0.12 -0.04 4.32 4.38 2ek1H1 THR 886 HG23 0.07 -0.01 -0.02 -0.04 1.22 1.22 2ek1H1 VAL 887 H -0.09 0.39 -0.52 -0.55 8.24 7.46 2ek1H1 VAL 887 HA -0.06 -0.04 0.33 -0.75 4.13 3.60 2ek1H1 VAL 887 HB -0.07 0.09 0.01 -0.04 2.12 2.11 2ek1H1 VAL 887 HG13 -0.07 0.01 -0.14 -0.04 0.97 0.73 2ek1H1 VAL 887 HG23 -0.08 -0.01 -0.11 -0.04 0.95 0.71 2ek1H1 SER 888 H -0.04 0.14 0.18 -0.55 8.46 8.20 2ek1H1 SER 888 HA -0.04 0.29 0.89 -0.75 4.49 4.88 2ek1H1 SER 888 HB2 -0.02 -0.01 0.09 -0.04 3.95 3.97 2ek1H1 SER 888 HB3 -0.04 0.20 -0.08 -0.04 3.93 3.97 2ek1H1 ILE 889 H -0.01 0.24 0.13 -0.55 8.25 8.06 2ek1H1 ILE 889 HA 0.01 0.12 0.26 -0.75 4.18 3.81 2ek1H1 ILE 889 HB 0.00 -0.03 0.16 -0.04 1.89 1.98 2ek1H1 ILE 889 HG12 0.00 -0.02 0.11 -0.04 1.49 1.55 2ek1H1 ILE 889 HG13 0.01 0.09 0.04 -0.04 1.21 1.31 2ek1H1 ILE 889 HG23 0.01 0.02 -0.03 -0.04 0.93 0.89 2ek1H1 ILE 889 HD13 0.01 0.00 -0.11 -0.04 0.88 0.74 2ek1H1 ASP 890 H 0.00 0.09 -0.12 -0.55 8.40 7.83 2ek1H1 ASP 890 HA 0.02 0.10 0.37 -0.75 4.63 4.38 2ek1H1 ASP 890 HB2 0.00 0.00 0.11 -0.04 2.71 2.78 2ek1H1 ASP 890 HB3 0.00 0.03 0.02 -0.04 2.70 2.71 2ek1H1 GLU 891 H 0.00 0.09 -0.23 -0.55 8.60 7.92 2ek1H1 GLU 891 HA 0.02 0.05 0.32 -0.75 4.29 3.93 2ek1H1 GLU 891 HB2 -0.03 0.07 0.10 -0.04 2.09 2.19 2ek1H1 GLU 891 HB3 -0.02 0.03 0.05 -0.04 1.99 2.01 2ek1H1 GLU 891 HG2 -0.00 0.03 0.03 -0.04 2.34 2.36 2ek1H1 GLU 891 HG3 -0.01 -0.09 0.07 -0.04 2.34 2.26 2ek1H1 ILE 892 H 0.02 0.41 -0.30 -0.55 8.25 7.83 2ek1H1 ILE 892 HA 0.00 0.09 0.41 -0.75 4.18 3.93 2ek1H1 ILE 892 HB 0.06 0.11 0.07 -0.04 1.89 2.09 2ek1H1 ILE 892 HG12 -0.03 0.03 -0.13 -0.04 1.49 1.32 2ek1H1 ILE 892 HG13 -0.03 -0.04 -0.12 -0.04 1.21 0.97 2ek1H1 ILE 892 HG23 0.24 -0.01 -0.18 -0.04 0.93 0.95 2ek1H1 ILE 892 HD13 -0.01 -0.02 -0.24 -0.04 0.88 0.57 2ek1H1 LEU 893 H 0.08 0.39 -0.11 -0.55 8.37 8.19 2ek1H1 LEU 893 HA 0.18 0.01 0.22 -0.75 4.35 4.01 2ek1H1 LEU 893 HB2 0.06 0.04 0.21 -0.04 1.64 1.91 2ek1H1 LEU 893 HB3 0.09 -0.04 0.04 -0.04 1.64 1.69 2ek1H1 LEU 893 HG 0.06 -0.04 -0.05 -0.04 1.64 1.56 2ek1H1 LEU 893 HD13 0.05 0.03 -0.12 -0.04 0.93 0.85 2ek1H1 LEU 893 HD23 0.03 0.05 0.01 -0.04 0.89 0.94 2ek1H1 ASP 894 H 0.09 0.66 -0.12 -0.55 8.40 8.49 2ek1H1 ASP 894 HA 0.13 -0.03 0.22 -0.75 4.63 4.19 2ek1H1 ASP 894 HB2 0.07 0.03 0.11 -0.04 2.71 2.88 2ek1H1 ASP 894 HB3 0.06 -0.00 -0.02 -0.04 2.70 2.70 2ek1H1 PHE 895 H 0.17 0.55 -0.14 -0.55 8.34 8.37 2ek1H1 PHE 895 HA -0.07 0.01 0.41 -0.75 4.62 4.21 2ek1H1 PHE 895 HB2 -0.16 -0.01 0.14 -0.04 3.15 3.09 2ek1H1 PHE 895 HB3 -0.36 0.07 0.09 -0.04 3.06 2.82 2ek1H1 PHE 895 HD2 -1.12 0.00 -0.13 -0.04 7.28 6.00 2ek1H1 PHE 895 HE2 -0.24 0.00 -0.31 -0.04 7.38 6.79 2ek1H1 PHE 895 HZ -0.11 0.16 -0.09 -0.04 7.32 7.24 2ek1H1 PHE 896 H 0.26 0.37 -0.43 -0.55 8.34 7.98 2ek1H1 PHE 896 HA 0.19 0.17 0.75 -0.75 4.62 4.98 2ek1H1 PHE 896 HB2 0.14 0.07 -0.04 -0.04 3.15 3.29 2ek1H1 PHE 896 HB3 0.33 -0.17 0.04 -0.04 3.06 3.22 2ek1H1 PHE 896 HD2 0.13 0.05 -0.10 -0.04 7.28 7.33 2ek1H1 PHE 896 HE2 0.15 -0.03 -0.19 -0.04 7.38 7.27 2ek1H1 PHE 896 HZ 0.22 -0.02 -0.20 -0.04 7.32 7.28 2ek1H1 TYR 897 H 0.31 0.54 -0.19 -0.55 8.29 8.40 2ek1H1 TYR 897 HA 0.15 -0.12 0.58 -0.75 4.56 4.42 2ek1H1 TYR 897 HB2 0.08 -0.00 0.15 -0.04 3.06 3.24 2ek1H1 TYR 897 HB3 0.06 0.15 0.14 -0.04 2.98 3.30 2ek1H1 TYR 897 HD2 0.04 0.03 -0.02 -0.04 7.15 7.15 2ek1H1 TYR 897 HE2 0.01 -0.00 -0.01 -0.04 6.85 6.81 2ek1H1 GLY 898 H -0.77 0.05 0.19 -0.55 8.43 7.35 2ek1H1 GLY 898 HA2 -0.70 -0.02 0.38 -0.51 4.01 3.15 2ek1H1 GLY 898 HA3 -0.53 0.23 0.67 -0.51 4.01 3.87 2ek1H1 TYR 899 H 0.16 0.58 -0.42 -0.55 8.29 8.06 2ek1H1 TYR 899 HA 0.01 0.17 0.76 -0.75 4.56 4.75 2ek1H1 TYR 899 HB2 0.43 0.23 0.07 -0.04 3.06 3.75 2ek1H1 TYR 899 HB3 0.14 -0.07 0.06 -0.04 2.98 3.07 2ek1H1 TYR 899 HD2 0.01 0.07 -0.07 -0.04 7.15 7.13 2ek1H1 TYR 899 HE2 -0.05 0.01 -0.14 -0.04 6.85 6.62 2ek1H1 GLN 900 H 0.02 -0.00 -0.38 -0.55 8.47 7.57 2ek1H1 GLN 900 HA 0.07 0.04 0.30 -0.75 4.36 4.01 2ek1H1 GLN 900 HB2 0.12 0.11 0.12 -0.04 2.15 2.46 2ek1H1 GLN 900 HB3 0.08 -0.06 0.22 -0.04 2.02 2.22 2ek1H1 GLN 900 HG2 -0.00 -0.01 -0.01 -0.04 2.40 2.34 2ek1H1 GLN 900 HG3 -0.00 0.08 -0.17 -0.04 2.39 2.26 2ek1H1 GLN 900 HE21 0.01 -0.00 -0.01 -0.04 6.97 6.93 2ek1H1 GLN 900 HE22 0.01 0.01 -0.03 -0.04 7.69 7.63 2ek1H1 VAL 901 H 0.15 0.05 -0.15 -0.55 8.24 7.74 2ek1H1 VAL 901 HA -0.54 0.17 0.40 -0.75 4.13 3.40 2ek1H1 VAL 901 HB 0.03 0.09 -0.07 -0.04 2.12 2.13 2ek1H1 VAL 901 HG13 0.13 -0.01 -0.04 -0.04 0.97 1.01 2ek1H1 VAL 901 HG23 -0.16 0.01 -0.25 -0.04 0.95 0.51 2ek1H1 ILE 902 H -0.24 0.78 0.25 -0.55 8.25 8.50 2ek1H1 ILE 902 HA -0.03 0.12 0.57 -0.75 4.18 4.09 2ek1H1 ILE 902 HB -0.09 -0.02 0.08 -0.04 1.89 1.82 2ek1H1 ILE 902 HG12 -0.01 0.01 -0.18 -0.04 1.49 1.27 2ek1H1 ILE 902 HG13 -0.06 0.04 -0.33 -0.04 1.21 0.83 2ek1H1 ILE 902 HG23 -0.02 -0.05 -0.15 -0.04 0.93 0.67 2ek1H1 ILE 902 HD13 -0.01 0.01 -0.29 -0.04 0.88 0.55 2ek1H1 PRO 903 HA 0.01 0.04 0.32 -0.51 4.44 4.30 2ek1H1 PRO 903 HB2 0.01 0.03 -0.06 -0.04 2.28 2.22 2ek1H1 PRO 903 HB3 0.02 0.03 0.09 -0.04 2.02 2.13 2ek1H1 PRO 903 HG2 0.00 -0.02 0.02 -0.04 2.03 1.99 2ek1H1 PRO 903 HG3 0.02 0.06 0.06 -0.04 2.03 2.12 2ek1H1 PRO 903 HD2 -0.00 0.06 0.23 -0.04 3.68 3.93 2ek1H1 PRO 903 HD3 0.02 0.29 0.26 -0.04 3.65 4.17 2ek1H1 GLY 904 H -0.01 0.11 -0.27 -0.55 8.43 7.71 2ek1H1 GLY 904 HA2 -0.01 0.17 0.81 -0.51 4.01 4.48 2ek1H1 GLY 904 HA3 -0.01 0.00 0.31 -0.51 4.01 3.81 2ek1H1 SER 905 H -0.04 0.63 -0.01 -0.55 8.46 8.49 2ek1H1 SER 905 HA -0.03 0.13 0.62 -0.75 4.49 4.45 2ek1H1 SER 905 HB2 -0.07 -0.02 0.08 -0.04 3.95 3.90 2ek1H1 SER 905 HB3 -0.06 -0.06 0.07 -0.04 3.93 3.83 2ek1H1 VAL 906 H -0.03 0.06 -0.12 -0.55 8.24 7.60 2ek1H1 VAL 906 HA -0.04 0.11 0.55 -0.75 4.13 3.99 2ek1H1 VAL 906 HB -0.00 -0.02 0.04 -0.04 2.12 2.09 2ek1H1 VAL 906 HG13 0.01 -0.01 -0.22 -0.04 0.97 0.70 2ek1H1 VAL 906 HG23 -0.01 0.01 -0.05 -0.04 0.95 0.86 2ek1H1 CYS 907 H -0.01 0.27 0.27 -0.55 8.50 8.48 2ek1H1 CYS 907 HA 0.02 0.14 0.86 -0.75 4.58 4.85 2ek1H1 CYS 907 HB2 0.02 -0.00 0.03 -0.04 2.97 2.99 2ek1H1 CYS 907 HB3 0.00 0.10 -0.20 -0.04 2.97 2.83 2ek1H1 LEU 908 H 0.06 0.19 0.13 -0.55 8.37 8.20 2ek1H1 LEU 908 HA -0.07 0.20 1.03 -0.75 4.35 4.75 2ek1H1 LEU 908 HB2 0.03 -0.01 0.01 -0.04 1.64 1.63 2ek1H1 LEU 908 HB3 -0.22 0.05 -0.00 -0.04 1.64 1.42 2ek1H1 LEU 908 HG 0.02 -0.06 -0.16 -0.04 1.64 1.40 2ek1H1 LEU 908 HD13 0.03 -0.01 -0.09 -0.04 0.93 0.83 2ek1H1 LEU 908 HD23 -0.04 0.03 -0.25 -0.04 0.89 0.59 2ek1H1 LYS 909 H -0.16 0.62 0.31 -0.55 8.42 8.63 2ek1H1 LYS 909 HA -0.00 0.12 0.58 -0.75 4.32 4.26 2ek1H1 LYS 909 HB2 -0.09 -0.02 0.07 -0.04 1.87 1.80 2ek1H1 LYS 909 HB3 -0.04 -0.01 -0.03 -0.04 1.79 1.67 2ek1H1 LYS 909 HG2 -0.00 0.03 -0.08 -0.04 1.46 1.37 2ek1H1 LYS 909 HG3 -0.03 0.01 -0.18 -0.04 1.46 1.22 2ek1H1 LYS 909 HD2 -0.02 -0.00 -0.13 -0.04 1.69 1.49 2ek1H1 LYS 909 HD3 -0.01 -0.03 -0.07 -0.04 1.68 1.53 2ek1H1 LYS 909 HE2 0.00 -0.01 -0.06 -0.04 2.99 2.88 2ek1H1 LYS 909 HE3 -0.00 0.03 -0.09 -0.04 2.99 2.89 2ek1H1 TYR 910 H 0.13 0.30 0.21 -0.55 8.29 8.38 2ek1H1 TYR 910 HA 0.02 0.01 0.87 -0.75 4.56 4.71 2ek1H1 TYR 910 HB2 0.01 0.02 0.05 -0.04 3.06 3.11 2ek1H1 TYR 910 HB3 0.02 -0.03 0.02 -0.04 2.98 2.95 2ek1H1 TYR 910 HD2 0.02 0.05 -0.57 -0.04 7.15 6.61 2ek1H1 TYR 910 HE2 0.01 0.03 -0.04 -0.04 6.85 6.80 2ek1H1 ASN 911 H 0.11 0.13 0.08 -0.55 8.53 8.30 2ek1H1 ASN 911 HA 0.05 0.22 0.74 -0.75 4.76 5.01 2ek1H1 ASN 911 HB2 0.03 -0.04 0.17 -0.04 2.88 3.00 2ek1H1 ASN 911 HB3 0.03 0.09 0.08 -0.04 2.79 2.95 2ek1H1 ASN 911 HD21 0.03 0.09 -0.05 -0.04 7.03 7.07 2ek1H1 ASN 911 HD22 0.02 0.05 -0.01 -0.04 7.74 7.75 2ek1H1 GLU 912 H 0.03 0.18 0.15 -0.55 8.60 8.42 2ek1H1 GLU 912 HA 0.03 0.13 0.32 -0.75 4.29 4.01 2ek1H1 GLU 912 HB2 0.02 0.05 -0.08 -0.04 2.09 2.04 2ek1H1 GLU 912 HB3 0.02 0.05 0.12 -0.04 1.99 2.13 2ek1H1 GLU 912 HG2 0.02 -0.08 0.17 -0.04 2.34 2.41 2ek1H1 GLU 912 HG3 0.02 0.01 0.06 -0.04 2.34 2.38 2ek1H1 LYS 913 H 0.04 -0.05 -0.52 -0.55 8.42 7.33 2ek1H1 LYS 913 HA 0.02 0.17 0.57 -0.75 4.32 4.33 2ek1H1 LYS 913 HB2 0.03 -0.04 -0.04 -0.04 1.87 1.78 2ek1H1 LYS 913 HB3 0.02 0.05 0.10 -0.04 1.79 1.92 2ek1H1 LYS 913 HG2 0.01 0.05 -0.02 -0.04 1.46 1.47 2ek1H1 LYS 913 HG3 0.02 -0.10 -0.07 -0.04 1.46 1.26 2ek1H1 LYS 913 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.62 2ek1H1 LYS 913 HD3 0.01 0.03 -0.01 -0.04 1.68 1.67 2ek1H1 LYS 913 HE2 0.00 0.02 -0.01 -0.04 2.99 2.97 2ek1H1 LYS 913 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 2ek1H1 GLY 914 H 0.06 0.79 -0.43 -0.55 8.43 8.31 2ek1H1 GLY 914 HA2 0.03 0.06 0.14 -0.51 4.01 3.73 2ek1H1 GLY 914 HA3 0.01 0.13 0.19 -0.51 4.01 3.83 2ek1H1 PRO 916 HA -0.32 0.07 0.45 -0.51 4.44 4.13 2ek1H1 PRO 916 HB2 -0.11 -0.11 -0.01 -0.04 2.28 2.01 2ek1H1 PRO 916 HB3 -0.26 0.05 0.09 -0.04 2.02 1.85 2ek1H1 PRO 916 HG2 0.37 -0.05 0.10 -0.04 2.03 2.41 2ek1H1 PRO 916 HG3 0.22 0.07 0.11 -0.04 2.03 2.39 2ek1H1 PRO 916 HD2 0.33 -0.01 -0.01 -0.04 3.68 3.95 2ek1H1 PRO 916 HD3 0.40 0.07 0.53 -0.04 3.65 4.61 2ek1H1 THR 917 H -0.17 0.42 0.15 -0.55 8.28 8.14 2ek1H1 THR 917 HA -0.01 0.20 0.67 -0.75 4.39 4.49 2ek1H1 THR 917 HB -0.02 0.04 0.08 -0.04 4.32 4.38 2ek1H1 THR 917 HG23 -0.01 -0.00 -0.17 -0.04 1.22 1.00 2ek1H1 GLY 918 H -0.09 0.14 -0.10 -0.55 8.43 7.83 2ek1H1 GLY 918 HA2 -0.04 0.09 0.21 -0.51 4.01 3.76 2ek1H1 GLY 918 HA3 -0.02 0.11 0.63 -0.51 4.01 4.22 2ek1H1 GLU 919 H -0.08 -0.00 -0.05 -0.55 8.60 7.91 2ek1H1 GLU 919 HA -0.03 0.43 1.08 -0.75 4.29 5.02 2ek1H1 GLU 919 HB2 -0.04 -0.13 0.02 -0.04 2.09 1.90 2ek1H1 GLU 919 HB3 -0.02 0.14 0.14 -0.04 1.99 2.21 2ek1H1 GLU 919 HG2 -0.02 -0.03 -0.08 -0.04 2.34 2.17 2ek1H1 GLU 919 HG3 -0.03 -0.03 -0.21 -0.04 2.34 2.03 2ek1H1 ALA 920 H -0.01 0.60 0.30 -0.55 8.40 8.75 2ek1H1 ALA 920 HA -0.04 0.18 0.79 -0.75 4.34 4.52 2ek1H1 ALA 920 HB3 -0.01 0.01 -0.06 -0.04 1.41 1.30 2ek1H1 VAL 922 HA -0.14 -0.11 0.11 -0.75 4.13 3.23 2ek1H1 VAL 922 HB -0.32 0.02 -0.07 -0.04 2.12 1.71 2ek1H1 VAL 922 HG13 -0.82 -0.02 -0.33 -0.04 0.97 -0.23 2ek1H1 VAL 922 HG23 -0.04 -0.02 -0.13 -0.04 0.95 0.71 2ek1H1 ALA 923 H -0.23 0.05 0.04 -0.55 8.40 7.71 2ek1H1 ALA 923 HA -0.06 0.31 0.86 -0.75 4.34 4.70 2ek1H1 ALA 923 HB3 -0.05 0.01 -0.11 -0.04 1.41 1.21 2ek1H1 PHE 924 H 0.15 0.36 -0.02 -0.55 8.34 8.27 2ek1H1 PHE 924 HA -0.02 0.19 0.97 -0.75 4.62 5.00 2ek1H1 PHE 924 HB2 -0.03 -0.01 0.02 -0.04 3.15 3.09 2ek1H1 PHE 924 HB3 0.00 -0.01 0.00 -0.04 3.06 3.01 2ek1H1 PHE 924 HD2 -0.04 0.27 -0.25 -0.04 7.28 7.22 2ek1H1 PHE 924 HE2 -0.15 0.03 -0.14 -0.04 7.38 7.08 2ek1H1 PHE 924 HZ -0.94 0.02 -0.14 -0.04 7.32 6.22 2ek1H1 GLU 925 H 0.16 0.74 0.28 -0.55 8.60 9.24 2ek1H1 GLU 925 HA 0.05 0.03 0.36 -0.75 4.29 3.98 2ek1H1 GLU 925 HB2 0.07 -0.01 0.18 -0.04 2.09 2.29 2ek1H1 GLU 925 HB3 0.04 -0.04 0.09 -0.04 1.99 2.04 2ek1H1 GLU 925 HG2 0.06 0.27 0.09 -0.04 2.34 2.72 2ek1H1 GLU 925 HG3 0.04 -0.05 0.06 -0.04 2.34 2.34 2ek1H1 SER 926 H 0.12 0.16 -0.16 -0.55 8.46 8.03 2ek1H1 SER 926 HA 0.04 0.32 0.95 -0.75 4.49 5.04 2ek1H1 SER 926 HB2 0.01 -0.04 0.13 -0.04 3.95 4.01 2ek1H1 SER 926 HB3 0.03 0.13 -0.19 -0.04 3.93 3.85 2ek1H1 ARG 927 H 0.01 0.24 0.20 -0.55 8.46 8.35 2ek1H1 ARG 927 HA -0.02 0.11 0.53 -0.75 4.34 4.22 2ek1H1 ARG 927 HB2 -0.00 0.08 0.14 -0.04 1.90 2.08 2ek1H1 ARG 927 HB3 -0.01 -0.02 0.20 -0.04 1.80 1.93 2ek1H1 ARG 927 HG2 -0.02 0.00 -0.25 -0.04 1.67 1.36 2ek1H1 ARG 927 HG3 -0.02 -0.00 0.02 -0.04 1.67 1.62 2ek1H1 ARG 927 HD2 -0.01 0.00 0.01 -0.04 3.22 3.19 2ek1H1 ARG 927 HD3 -0.01 0.04 -0.02 -0.04 3.22 3.18 2ek1H1 ASP 928 H -0.01 0.11 -0.02 -0.55 8.40 7.93 2ek1H1 ASP 928 HA -0.03 0.10 0.36 -0.75 4.63 4.30 2ek1H1 ASP 928 HB2 -0.01 -0.02 0.04 -0.04 2.71 2.68 2ek1H1 ASP 928 HB3 -0.02 0.07 -0.00 -0.04 2.70 2.71 2ek1H1 GLU 929 H -0.03 0.05 -0.44 -0.55 8.60 7.63 2ek1H1 GLU 929 HA 0.01 0.09 0.47 -0.75 4.29 4.11 2ek1H1 GLU 929 HB2 0.02 -0.02 0.09 -0.04 2.09 2.14 2ek1H1 GLU 929 HB3 0.09 0.16 0.09 -0.04 1.99 2.29 2ek1H1 GLU 929 HG2 0.01 0.05 -0.02 -0.04 2.34 2.34 2ek1H1 GLU 929 HG3 0.01 -0.16 -0.04 -0.04 2.34 2.11 2ek1H1 ALA 930 H -0.22 0.32 -0.13 -0.55 8.40 7.83 2ek1H1 ALA 930 HA -1.57 0.08 0.40 -0.75 4.34 2.50 2ek1H1 ALA 930 HB3 -0.14 0.02 0.07 -0.04 1.41 1.32 2ek1H1 THR 931 H -0.16 0.63 -0.04 -0.55 8.28 8.17 2ek1H1 THR 931 HA -0.10 -0.00 0.40 -0.75 4.39 3.93 2ek1H1 THR 931 HB -0.07 0.12 0.17 -0.04 4.32 4.50 2ek1H1 THR 931 HG23 -0.04 -0.02 -0.12 -0.04 1.22 1.00 2ek1H1 ALA 932 H -0.11 0.39 -0.31 -0.55 8.40 7.82 2ek1H1 ALA 932 HA -0.04 0.01 0.43 -0.75 4.34 3.99 2ek1H1 ALA 932 HB3 0.10 0.03 0.09 -0.04 1.41 1.58 2ek1H1 ALA 933 H -0.42 0.49 -0.20 -0.55 8.40 7.73 2ek1H1 ALA 933 HA -1.12 0.05 0.46 -0.75 4.34 2.97 2ek1H1 ALA 933 HB3 -0.52 0.04 0.04 -0.04 1.41 0.94 2ek1H1 VAL 934 H -0.20 0.46 -0.22 -0.55 8.24 7.73 2ek1H1 VAL 934 HA 0.02 -0.01 0.32 -0.75 4.13 3.71 2ek1H1 VAL 934 HB -0.08 0.15 0.16 -0.04 2.12 2.31 2ek1H1 VAL 934 HG13 -0.01 -0.04 -0.15 -0.04 0.97 0.74 2ek1H1 VAL 934 HG23 -0.04 0.01 -0.16 -0.04 0.95 0.72 2ek1H1 ILE 935 H -0.07 0.37 -0.11 -0.55 8.25 7.89 2ek1H1 ILE 935 HA -0.02 0.02 0.36 -0.75 4.18 3.79 2ek1H1 ILE 935 HB -0.03 0.03 0.16 -0.04 1.89 2.02 2ek1H1 ILE 935 HG12 -0.03 0.14 0.11 -0.04 1.49 1.66 2ek1H1 ILE 935 HG13 -0.02 -0.06 0.03 -0.04 1.21 1.12 2ek1H1 ILE 935 HG23 -0.01 -0.01 -0.12 -0.04 0.93 0.75 2ek1H1 ILE 935 HD13 -0.01 -0.01 0.01 -0.04 0.88 0.82 2ek1H1 ASP 936 H -0.07 0.52 -0.16 -0.55 8.40 8.14 2ek1H1 ASP 936 HA -0.01 0.05 0.48 -0.75 4.63 4.40 2ek1H1 ASP 936 HB2 -0.07 0.07 0.17 -0.04 2.71 2.84 2ek1H1 ASP 936 HB3 0.05 -0.05 0.04 -0.04 2.70 2.69 2ek1H1 LEU 937 H -0.10 0.92 -0.01 -0.55 8.37 8.64 2ek1H1 LEU 937 HA -0.12 0.16 0.84 -0.75 4.35 4.48 2ek1H1 LEU 937 HB2 -0.06 0.13 0.05 -0.04 1.64 1.72 2ek1H1 LEU 937 HB3 -0.37 -0.09 0.03 -0.04 1.64 1.17 2ek1H1 LEU 937 HG -0.28 -0.10 -0.09 -0.04 1.64 1.14 2ek1H1 LEU 937 HD13 -0.42 -0.01 0.01 -0.04 0.93 0.48 2ek1H1 LEU 937 HD23 -0.45 0.03 -0.04 -0.04 0.89 0.39 2ek1H1 ASN 938 H 0.01 0.40 -0.16 -0.55 8.53 8.23 2ek1H1 ASN 938 HA 0.09 -0.16 0.40 -0.75 4.76 4.34 2ek1H1 ASN 938 HB2 0.03 0.19 0.22 -0.04 2.88 3.28 2ek1H1 ASN 938 HB3 0.02 0.04 0.08 -0.04 2.79 2.88 2ek1H1 ASN 938 HD21 0.02 -0.07 0.01 -0.04 7.03 6.95 2ek1H1 ASN 938 HD22 0.02 0.02 -0.10 -0.04 7.74 7.64 2ek1H1 ASP 939 H 0.07 0.37 0.37 -0.55 8.40 8.66 2ek1H1 ASP 939 HA 0.04 0.16 0.37 -0.75 4.63 4.45 2ek1H1 ASP 939 HB2 0.03 0.21 0.03 -0.04 2.71 2.94 2ek1H1 ASP 939 HB3 0.03 -0.09 0.23 -0.04 2.70 2.83 2ek1H1 ARG 940 H 0.13 0.57 -0.21 -0.55 8.46 8.40 2ek1H1 ARG 940 HA 0.07 0.07 0.76 -0.75 4.34 4.48 2ek1H1 ARG 940 HB2 0.11 0.08 0.13 -0.04 1.90 2.17 2ek1H1 ARG 940 HB3 0.06 -0.04 0.10 -0.04 1.80 1.87 2ek1H1 ARG 940 HG2 -0.02 0.10 -0.04 -0.04 1.67 1.67 2ek1H1 ARG 940 HG3 -0.07 -0.08 0.08 -0.04 1.67 1.56 2ek1H1 ARG 940 HD2 0.01 -0.12 0.04 -0.04 3.22 3.10 2ek1H1 ARG 940 HD3 0.03 0.04 -0.18 -0.04 3.22 3.06 2ek1H1 PRO 941 HA 0.04 0.20 1.21 -0.51 4.44 5.38 2ek1H1 PRO 941 HB2 0.03 0.08 -0.24 -0.04 2.28 2.11 2ek1H1 PRO 941 HB3 0.03 -0.10 -0.42 -0.04 2.02 1.50 2ek1H1 PRO 941 HG2 0.07 -0.03 0.06 -0.04 2.03 2.10 2ek1H1 PRO 941 HG3 0.04 -0.01 -0.02 -0.04 2.03 2.00 2ek1H1 PRO 941 HD2 0.06 0.09 0.24 -0.04 3.68 4.03 2ek1H1 PRO 941 HD3 0.05 0.17 0.01 -0.04 3.65 3.84 2ek1H1 ILE 942 H -0.08 0.89 0.26 -0.55 8.25 8.77 2ek1H1 ILE 942 HA -0.07 0.10 0.75 -0.75 4.18 4.21 2ek1H1 ILE 942 HB -0.21 0.02 0.02 -0.04 1.89 1.67 2ek1H1 ILE 942 HG12 -1.04 0.11 -0.14 -0.04 1.49 0.37 2ek1H1 ILE 942 HG13 -0.78 0.06 -0.18 -0.04 1.21 0.27 2ek1H1 ILE 942 HG23 -0.15 -0.03 -0.13 -0.04 0.93 0.58 2ek1H1 ILE 942 HD13 -0.68 -0.02 -0.15 -0.04 0.88 -0.01 2ek1H1 GLY 943 H -0.01 0.14 0.03 -0.55 8.43 8.04 2ek1H1 GLY 943 HA2 -0.00 0.04 0.30 -0.51 4.01 3.84 2ek1H1 GLY 943 HA3 -0.02 -0.06 0.37 -0.51 4.01 3.79 2ek1H1 SER 944 H 0.00 0.02 0.20 -0.55 8.46 8.13 2ek1H1 SER 944 HA 0.01 0.10 0.39 -0.75 4.49 4.23 2ek1H1 SER 944 HB2 0.01 -0.01 0.06 -0.04 3.95 3.97 2ek1H1 SER 944 HB3 0.01 0.02 0.16 -0.04 3.93 4.08 2ek1H1 ARG 945 H -0.02 0.51 -0.26 -0.55 8.46 8.15 2ek1H1 ARG 945 HA -0.00 0.27 1.22 -0.75 4.34 5.08 2ek1H1 ARG 945 HB2 -0.02 0.03 0.23 -0.04 1.90 2.10 2ek1H1 ARG 945 HB3 -0.02 0.15 0.03 -0.04 1.80 1.92 2ek1H1 ARG 945 HG2 -0.00 -0.00 0.05 -0.04 1.67 1.67 2ek1H1 ARG 945 HG3 0.00 0.07 -0.35 -0.04 1.67 1.34 2ek1H1 ARG 945 HD2 0.01 -0.21 -0.09 -0.04 3.22 2.88 2ek1H1 ARG 945 HD3 -0.01 0.29 -0.19 -0.04 3.22 3.27 2ek1H1 LYS 946 H 0.00 0.00 0.14 -0.55 8.42 8.01 2ek1H1 LYS 946 HA 0.03 0.11 0.25 -0.75 4.32 3.95 2ek1H1 LYS 946 HB2 0.03 0.22 -0.10 -0.04 1.87 1.98 2ek1H1 LYS 946 HB3 0.02 -0.05 -0.00 -0.04 1.79 1.71 2ek1H1 LYS 946 HG2 0.01 0.03 -0.01 -0.04 1.46 1.46 2ek1H1 LYS 946 HG3 0.01 -0.02 0.05 -0.04 1.46 1.46 2ek1H1 LYS 946 HD2 0.00 0.00 0.29 -0.04 1.69 1.94 2ek1H1 LYS 946 HD3 0.00 -0.02 0.13 -0.04 1.68 1.74 2ek1H1 LYS 946 HE2 0.00 -0.04 0.08 -0.04 2.99 3.00 2ek1H1 LYS 946 HE3 0.01 0.01 0.07 -0.04 2.99 3.04 2ek1H1 VAL 947 H 0.02 0.65 0.16 -0.55 8.24 8.52 2ek1H1 VAL 947 HA -0.02 0.26 0.76 -0.75 4.13 4.38 2ek1H1 VAL 947 HB -0.09 0.23 0.15 -0.04 2.12 2.37 2ek1H1 VAL 947 HG13 -0.02 -0.06 -0.12 -0.04 0.97 0.73 2ek1H1 VAL 947 HG23 -0.17 -0.01 -0.19 -0.04 0.95 0.54 2ek1H1 LYS 948 H 0.02 0.51 0.36 -0.55 8.42 8.75 2ek1H1 LYS 948 HA 0.04 0.09 1.00 -0.75 4.32 4.70 2ek1H1 LYS 948 HB2 0.02 -0.07 0.14 -0.04 1.87 1.91 2ek1H1 LYS 948 HB3 0.02 0.02 -0.02 -0.04 1.79 1.77 2ek1H1 LYS 948 HG2 0.01 0.07 -0.12 -0.04 1.46 1.38 2ek1H1 LYS 948 HG3 0.01 -0.05 -0.02 -0.04 1.46 1.36 2ek1H1 LYS 948 HD2 0.02 0.00 0.09 -0.04 1.69 1.76 2ek1H1 LYS 948 HD3 0.03 0.11 0.10 -0.04 1.68 1.88 2ek1H1 LYS 948 HE2 0.01 -0.04 -0.00 -0.04 2.99 2.92 2ek1H1 LYS 948 HE3 0.01 0.02 0.00 -0.04 2.99 2.99 2ek1H1 LEU 949 H 0.07 0.16 0.19 -0.55 8.37 8.24 2ek1H1 LEU 949 HA 0.09 0.37 1.26 -0.75 4.35 5.32 2ek1H1 LEU 949 HB2 0.08 -0.02 0.01 -0.04 1.64 1.67 2ek1H1 LEU 949 HB3 0.15 0.04 -0.02 -0.04 1.64 1.77 2ek1H1 LEU 949 HG 0.15 -0.08 -0.20 -0.04 1.64 1.47 2ek1H1 LEU 949 HD13 0.27 0.03 -0.24 -0.04 0.93 0.95 2ek1H1 LEU 949 HD23 0.29 0.03 -0.30 -0.04 0.89 0.86 2ek1H1 SER 950 H 0.05 0.62 0.28 -0.55 8.46 8.87 2ek1H1 SER 950 HA 0.02 0.09 1.05 -0.75 4.49 4.89 2ek1H1 SER 950 HB2 0.02 -0.04 0.16 -0.04 3.95 4.05 2ek1H1 SER 950 HB3 0.01 0.04 0.00 -0.04 3.93 3.95 2ek1H1 GLY 951 H 0.00 0.09 0.12 -0.55 8.43 8.09 2ek1H1 GLY 951 HA2 -0.03 0.04 0.27 -0.51 4.01 3.78 2ek1H1 GLY 951 HA3 -0.02 0.02 0.30 -0.51 4.01 3.81 2ek1H1 PRO 952 HA 0.00 0.35 0.63 -0.51 4.44 4.91 2ek1H1 PRO 952 HB2 -0.00 -0.06 0.01 -0.04 2.28 2.18 2ek1H1 PRO 952 HB3 -0.00 0.10 -0.03 -0.04 2.02 2.05 2ek1H1 PRO 952 HG2 -0.02 0.00 0.05 -0.04 2.03 2.02 2ek1H1 PRO 952 HG3 -0.04 -0.02 0.06 -0.04 2.03 1.98 2ek1H1 PRO 952 HD2 -0.05 0.05 0.16 -0.04 3.68 3.81 2ek1H1 PRO 952 HD3 -0.06 0.15 -0.06 -0.04 3.65 3.63 2ek1H1 SER 953 H 0.01 0.22 0.13 -0.55 8.46 8.27 2ek1H1 SER 953 HA 0.00 0.13 0.20 -0.75 4.49 4.07 2ek1H1 SER 953 HB2 0.00 0.07 0.10 -0.04 3.95 4.08 2ek1H1 SER 953 HB3 0.00 -0.03 0.11 -0.04 3.93 3.97