============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. TYR 2 0.840 61.420 62.192 11.634 -99.200 -91.000 HIS 3 0.900 57.306 65.194 16.832 -99.200 -91.000 TYR 6 0.840 63.478 71.682 12.461 -99.200 -91.000 PHE 13 1.000 53.882 78.470 1.805 -99.200 -91.000 PHE 19 1.000 52.692 78.001 -15.623 -99.200 -91.000 PHE 22 1.000 52.017 79.967 -20.520 -99.200 -91.000 TYR 23 0.840 47.586 73.719 -18.465 -99.200 -91.000 PHE 46 1.000 61.766 79.853 -9.744 -99.200 -91.000 PHE 55 1.000 70.314 81.998 -2.556 -99.200 -91.000 TYR 68 0.840 61.191 76.445 -5.214 -99.200 -91.000 TYR 82 0.840 66.015 87.439 15.095 -99.200 -91.000 HIS 84 0.900 66.581 81.805 10.285 -99.200 -91.000 PHE 91 1.000 65.344 80.083 -2.771 -99.200 -91.000 TYR 93 0.840 65.131 90.947 -2.962 -99.200 -91.000 HIS 105 0.900 66.847 83.220 -22.133 -99.200 -91.000 PHE 107 1.000 60.880 85.385 -27.607 -99.200 -91.000 PHE 110 1.000 54.670 82.528 -17.082 -99.200 -91.000 HIS 118 0.900 60.357 86.065 12.117 -99.200 -91.000 TYR 133 0.840 60.268 67.661 6.056 -99.200 -91.000 TRP 136 1.040 52.939 69.252 8.967 -99.200 -91.000 TRP6 136 1.020 51.043 68.867 7.629 -99.200 -91.000 TYR 170 0.840 66.966 92.238 3.547 -99.200 -91.000 PHE 175 1.000 53.418 95.015 -0.572 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ab8A1 LEU 877 HA 0.06 0.00 0.23 -0.75 4.35 3.89 1ab8A1 LEU 877 HB2 -0.04 -0.05 0.04 -0.04 1.64 1.54 1ab8A1 LEU 877 HB3 -0.04 -0.05 0.07 -0.04 1.64 1.58 1ab8A1 LEU 877 HG 0.03 0.13 -0.55 -0.04 1.64 1.21 1ab8A1 LEU 877 HD13 -0.08 0.02 -0.06 -0.04 0.93 0.77 1ab8A1 LEU 877 HD23 -0.20 -0.03 -0.09 -0.04 0.89 0.53 1ab8A1 TYR 878 H 0.23 0.09 0.14 -0.55 8.29 8.20 1ab8A1 TYR 878 HA 0.10 0.08 0.58 -0.75 4.56 4.57 1ab8A1 TYR 878 HB2 0.06 0.02 0.12 -0.04 3.06 3.22 1ab8A1 TYR 878 HB3 0.09 -0.05 0.17 -0.04 2.98 3.15 1ab8A1 TYR 878 HD2 0.09 -0.07 -0.09 -0.04 7.15 7.04 1ab8A1 TYR 878 HE2 0.11 -0.02 -0.08 -0.04 6.85 6.82 1ab8A1 HIS 879 H -0.43 0.32 0.31 -0.55 8.41 8.06 1ab8A1 HIS 879 HA -0.12 0.10 0.61 -0.75 4.63 4.47 1ab8A1 HIS 879 HB2 -0.06 0.06 0.11 -0.04 3.26 3.33 1ab8A1 HIS 879 HB3 -0.08 0.06 -0.24 -0.04 3.20 2.90 1ab8A1 HIS 879 HD2 -0.07 -0.00 -0.23 -0.04 6.97 6.62 1ab8A1 HIS 879 HE1 -0.07 -0.02 -0.01 -0.04 7.75 7.60 1ab8A1 GLN 880 H -0.03 0.70 0.36 -0.55 8.47 8.96 1ab8A1 GLN 880 HA -0.46 0.12 0.78 -0.75 4.36 4.04 1ab8A1 GLN 880 HB2 0.07 -0.04 -0.01 -0.04 2.15 2.14 1ab8A1 GLN 880 HB3 -0.36 0.04 0.08 -0.04 2.02 1.73 1ab8A1 GLN 880 HG2 -0.53 -0.06 -0.44 -0.04 2.40 1.34 1ab8A1 GLN 880 HG3 -0.01 0.01 -0.06 -0.04 2.39 2.29 1ab8A1 GLN 880 HE21 -0.23 -0.05 0.09 -0.04 6.97 6.74 1ab8A1 GLN 880 HE22 -0.56 -0.05 0.01 -0.04 7.69 7.04 1ab8A1 SER 881 H -0.35 0.22 0.23 -0.55 8.46 8.02 1ab8A1 SER 881 HA 0.01 0.25 1.20 -0.75 4.49 5.19 1ab8A1 SER 881 HB2 -0.11 -0.03 0.09 -0.04 3.95 3.87 1ab8A1 SER 881 HB3 -0.02 0.01 0.05 -0.04 3.93 3.94 1ab8A1 TYR 882 H 0.15 0.66 0.39 -0.55 8.29 8.94 1ab8A1 TYR 882 HA 0.01 0.16 0.88 -0.75 4.56 4.86 1ab8A1 TYR 882 HB2 0.03 -0.10 -0.06 -0.04 3.06 2.89 1ab8A1 TYR 882 HB3 0.02 0.20 -0.07 -0.04 2.98 3.09 1ab8A1 TYR 882 HD2 0.02 0.05 -0.15 -0.04 7.15 7.04 1ab8A1 TYR 882 HE2 0.05 0.05 -0.19 -0.04 6.85 6.71 1ab8A1 ASP 883 H 0.11 0.29 0.17 -0.55 8.40 8.41 1ab8A1 ASP 883 HA 0.08 0.04 1.00 -0.75 4.63 4.99 1ab8A1 ASP 883 HB2 0.04 -0.00 -0.00 -0.04 2.71 2.71 1ab8A1 ASP 883 HB3 0.06 0.07 0.03 -0.04 2.70 2.82 1ab8A1 CYS 884 H 0.08 -0.03 -0.37 -0.55 8.50 7.63 1ab8A1 CYS 884 HA 0.14 -0.13 0.31 -0.75 4.58 4.14 1ab8A1 CYS 884 HB2 0.15 -0.06 -0.20 -0.04 2.97 2.81 1ab8A1 CYS 884 HB3 0.14 0.20 0.11 -0.04 2.97 3.38 1ab8A1 VAL 885 H 0.11 0.45 0.20 -0.55 8.24 8.44 1ab8A1 VAL 885 HA 0.28 0.21 0.83 -0.75 4.13 4.69 1ab8A1 VAL 885 HB -0.00 0.10 -0.08 -0.04 2.12 2.09 1ab8A1 VAL 885 HG13 0.04 0.03 -0.42 -0.04 0.97 0.58 1ab8A1 VAL 885 HG23 -0.00 -0.00 -0.27 -0.04 0.95 0.63 1ab8A1 CYS 886 H 0.06 0.45 0.18 -0.55 8.50 8.64 1ab8A1 CYS 886 HA -0.04 0.14 0.94 -0.75 4.58 4.87 1ab8A1 CYS 886 HB2 -0.38 -0.05 -0.02 -0.04 2.97 2.47 1ab8A1 CYS 886 HB3 -0.15 -0.05 0.21 -0.04 2.97 2.94 1ab8A1 VAL 887 H -0.03 0.71 0.40 -0.55 8.24 8.76 1ab8A1 VAL 887 HA -0.13 0.28 1.17 -0.75 4.13 4.70 1ab8A1 VAL 887 HB -0.11 0.02 -0.02 -0.04 2.12 1.97 1ab8A1 VAL 887 HG13 0.00 0.00 -0.14 -0.04 0.97 0.79 1ab8A1 VAL 887 HG23 -0.07 -0.02 -0.17 -0.04 0.95 0.65 1ab8A1 MET 888 H -0.22 0.61 0.32 -0.55 8.47 8.63 1ab8A1 MET 888 HA -0.03 0.37 1.15 -0.75 4.52 5.26 1ab8A1 MET 888 HB2 -0.06 -0.02 -0.12 -0.04 2.15 1.92 1ab8A1 MET 888 HB3 -0.08 -0.04 0.03 -0.04 2.03 1.89 1ab8A1 MET 888 HG2 -0.00 -0.02 -0.61 -0.04 2.63 1.95 1ab8A1 MET 888 HG3 -0.00 -0.01 -0.22 -0.04 2.56 2.29 1ab8A1 MET 888 HE3 0.27 -0.00 -0.18 -0.04 2.10 2.15 1ab8A1 PHE 889 H 0.14 0.63 0.26 -0.55 8.34 8.81 1ab8A1 PHE 889 HA 0.01 0.28 0.98 -0.75 4.62 5.14 1ab8A1 PHE 889 HB2 -0.01 0.08 0.18 -0.04 3.15 3.36 1ab8A1 PHE 889 HB3 -0.00 -0.02 0.09 -0.04 3.06 3.09 1ab8A1 PHE 889 HD2 -0.03 0.01 -0.27 -0.04 7.28 6.95 1ab8A1 PHE 889 HE2 -0.07 -0.00 -0.10 -0.04 7.38 7.17 1ab8A1 PHE 889 HZ -0.11 -0.00 -0.10 -0.04 7.32 7.07 1ab8A1 ALA 890 H 0.08 0.65 0.17 -0.55 8.40 8.76 1ab8A1 ALA 890 HA 0.05 0.15 0.90 -0.75 4.34 4.69 1ab8A1 ALA 890 HB3 -0.03 -0.01 0.03 -0.04 1.41 1.37 1ab8A1 SER 891 H 0.07 0.65 0.16 -0.55 8.46 8.80 1ab8A1 SER 891 HA 0.07 0.24 1.14 -0.75 4.49 5.19 1ab8A1 SER 891 HB2 0.05 -0.07 -0.02 -0.04 3.95 3.87 1ab8A1 SER 891 HB3 0.08 -0.02 -0.09 -0.04 3.93 3.87 1ab8A1 ILE 892 H 0.02 0.21 0.01 -0.55 8.25 7.94 1ab8A1 ILE 892 HA 0.06 0.40 0.82 -0.75 4.18 4.71 1ab8A1 ILE 892 HB -0.07 -0.04 0.24 -0.04 1.89 1.98 1ab8A1 ILE 892 HG12 0.02 0.03 -0.16 -0.04 1.49 1.35 1ab8A1 ILE 892 HG13 0.01 0.03 -0.10 -0.04 1.21 1.12 1ab8A1 ILE 892 HG23 -0.07 -0.06 0.02 -0.04 0.93 0.79 1ab8A1 ILE 892 HD13 -0.22 0.01 -0.01 -0.04 0.88 0.62 1ab8A1 PRO 893 HA 0.08 0.08 0.49 -0.51 4.44 4.58 1ab8A1 PRO 893 HB2 0.07 0.05 0.01 -0.04 2.28 2.37 1ab8A1 PRO 893 HB3 0.06 0.08 0.04 -0.04 2.02 2.16 1ab8A1 PRO 893 HG2 0.08 -0.02 0.04 -0.04 2.03 2.09 1ab8A1 PRO 893 HG3 0.06 0.08 -0.02 -0.04 2.03 2.11 1ab8A1 PRO 893 HD2 0.08 0.41 0.31 -0.04 3.68 4.44 1ab8A1 PRO 893 HD3 0.06 0.21 -0.14 -0.04 3.65 3.73 1ab8A1 ASP 894 H 0.16 0.14 -0.18 -0.55 8.40 7.98 1ab8A1 ASP 894 HA 0.14 0.23 0.79 -0.75 4.63 5.04 1ab8A1 ASP 894 HB2 0.24 -0.02 0.07 -0.04 2.71 2.96 1ab8A1 ASP 894 HB3 0.15 0.02 0.13 -0.04 2.70 2.96 1ab8A1 PHE 895 H 0.26 0.34 -0.24 -0.55 8.34 8.15 1ab8A1 PHE 895 HA 0.28 0.04 0.36 -0.75 4.62 4.54 1ab8A1 PHE 895 HB2 -0.23 0.01 0.14 -0.04 3.15 3.03 1ab8A1 PHE 895 HB3 -0.03 0.05 0.05 -0.04 3.06 3.09 1ab8A1 PHE 895 HD2 -0.56 0.01 -0.11 -0.04 7.28 6.57 1ab8A1 PHE 895 HE2 -0.14 0.01 -0.05 -0.04 7.38 7.16 1ab8A1 PHE 895 HZ 0.07 0.12 0.03 -0.04 7.32 7.51 1ab8A1 LYS 896 H 0.23 0.20 -0.31 -0.55 8.42 7.99 1ab8A1 LYS 896 HA 0.24 0.05 0.37 -0.75 4.32 4.22 1ab8A1 LYS 896 HB2 0.12 -0.03 0.07 -0.04 1.87 1.99 1ab8A1 LYS 896 HB3 0.12 0.06 -0.01 -0.04 1.79 1.92 1ab8A1 LYS 896 HG2 0.09 0.06 -0.04 -0.04 1.46 1.53 1ab8A1 LYS 896 HG3 0.07 -0.04 0.03 -0.04 1.46 1.48 1ab8A1 LYS 896 HD2 0.06 0.03 -0.04 -0.04 1.69 1.69 1ab8A1 LYS 896 HD3 0.04 -0.01 -0.02 -0.04 1.68 1.65 1ab8A1 LYS 896 HE2 0.06 0.02 0.01 -0.04 2.99 3.04 1ab8A1 LYS 896 HE3 0.04 0.01 -0.00 -0.04 2.99 2.99 1ab8A1 GLU 897 H 0.17 0.15 -0.31 -0.55 8.60 8.06 1ab8A1 GLU 897 HA 0.09 0.07 0.49 -0.75 4.29 4.20 1ab8A1 GLU 897 HB2 0.09 -0.05 0.09 -0.04 2.09 2.18 1ab8A1 GLU 897 HB3 0.13 0.13 0.18 -0.04 1.99 2.39 1ab8A1 GLU 897 HG2 0.07 0.04 -0.28 -0.04 2.34 2.13 1ab8A1 GLU 897 HG3 0.05 -0.02 0.01 -0.04 2.34 2.34 1ab8A1 PHE 898 H 0.25 0.27 -0.04 -0.55 8.34 8.27 1ab8A1 PHE 898 HA -0.04 -0.01 0.33 -0.75 4.62 4.15 1ab8A1 PHE 898 HB2 0.02 -0.05 0.06 -0.04 3.15 3.14 1ab8A1 PHE 898 HB3 -0.17 0.04 0.20 -0.04 3.06 3.08 1ab8A1 PHE 898 HD2 -0.37 0.00 -0.03 -0.04 7.28 6.84 1ab8A1 PHE 898 HE2 -0.08 -0.01 -0.02 -0.04 7.38 7.23 1ab8A1 PHE 898 HZ 0.02 0.03 -0.05 -0.04 7.32 7.28 1ab8A1 TYR 899 H 0.27 0.43 -0.05 -0.55 8.29 8.39 1ab8A1 TYR 899 HA -0.09 -0.14 0.36 -0.75 4.56 3.93 1ab8A1 TYR 899 HB2 0.23 -0.02 0.11 -0.04 3.06 3.34 1ab8A1 TYR 899 HB3 0.12 0.14 0.03 -0.04 2.98 3.22 1ab8A1 TYR 899 HD2 0.16 -0.00 -0.17 -0.04 7.15 7.11 1ab8A1 TYR 899 HE2 0.07 -0.04 -0.08 -0.04 6.85 6.76 1ab8A1 THR 900 H -0.81 0.16 0.29 -0.55 8.28 7.38 1ab8A1 THR 900 HA -0.16 0.20 0.61 -0.75 4.39 4.28 1ab8A1 THR 900 HB -0.17 -0.19 0.04 -0.04 4.32 3.96 1ab8A1 THR 900 HG23 -0.17 0.14 -0.10 -0.04 1.22 1.04 1ab8A1 GLU 901 H -0.13 0.27 -0.02 -0.55 8.60 8.17 1ab8A1 GLU 901 HA -0.17 -0.10 0.70 -0.75 4.29 3.97 1ab8A1 GLU 901 HB2 -0.01 0.04 0.10 -0.04 2.09 2.19 1ab8A1 GLU 901 HB3 -0.01 0.01 -0.01 -0.04 1.99 1.94 1ab8A1 GLU 901 HG2 -0.04 0.07 -0.49 -0.04 2.34 1.83 1ab8A1 GLU 901 HG3 0.01 -0.04 -0.57 -0.04 2.34 1.70 1ab8A1 SER 902 H -0.11 0.07 0.06 -0.55 8.46 7.94 1ab8A1 SER 902 HA -0.04 0.33 0.83 -0.75 4.49 4.86 1ab8A1 SER 902 HB2 -0.05 -0.07 0.21 -0.04 3.95 4.00 1ab8A1 SER 902 HB3 -0.07 0.16 -0.10 -0.04 3.93 3.88 1ab8A1 ASP 903 H -0.03 0.26 0.19 -0.55 8.40 8.27 1ab8A1 ASP 903 HA -0.02 0.12 0.47 -0.75 4.63 4.44 1ab8A1 ASP 903 HB2 -0.03 -0.02 0.16 -0.04 2.71 2.78 1ab8A1 ASP 903 HB3 -0.02 0.10 0.04 -0.04 2.70 2.78 1ab8A1 VAL 904 H -0.04 0.11 -0.02 -0.55 8.24 7.74 1ab8A1 VAL 904 HA -0.03 0.19 0.52 -0.75 4.13 4.07 1ab8A1 VAL 904 HB -0.03 -0.01 0.09 -0.04 2.12 2.13 1ab8A1 VAL 904 HG13 -0.06 -0.01 -0.09 -0.04 0.97 0.77 1ab8A1 VAL 904 HG23 -0.03 0.03 0.09 -0.04 0.95 1.00 1ab8A1 ASN 905 H -0.06 0.08 -0.89 -0.55 8.53 7.11 1ab8A1 ASN 905 HA -0.08 0.31 0.77 -0.75 4.76 5.01 1ab8A1 ASN 905 HB2 -0.15 0.12 -0.22 -0.04 2.88 2.59 1ab8A1 ASN 905 HB3 -0.12 -0.64 0.04 -0.04 2.79 2.02 1ab8A1 ASN 905 HD21 -0.35 0.01 0.02 -0.04 7.03 6.67 1ab8A1 ASN 905 HD22 -0.26 0.12 -0.05 -0.04 7.74 7.51 1ab8A1 LYS 906 H -0.04 0.29 0.05 -0.55 8.42 8.17 1ab8A1 LYS 906 HA -0.01 0.12 0.32 -0.75 4.32 4.00 1ab8A1 LYS 906 HB2 -0.01 0.07 -0.21 -0.04 1.87 1.68 1ab8A1 LYS 906 HB3 0.00 -0.08 0.29 -0.04 1.79 1.97 1ab8A1 LYS 906 HG2 0.00 0.02 0.06 -0.04 1.46 1.51 1ab8A1 LYS 906 HG3 -0.00 0.06 -0.03 -0.04 1.46 1.45 1ab8A1 LYS 906 HD2 0.01 0.03 -0.06 -0.04 1.69 1.63 1ab8A1 LYS 906 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.61 1ab8A1 LYS 906 HE2 0.01 -0.00 0.00 -0.04 2.99 2.95 1ab8A1 LYS 906 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 1ab8A1 GLU 907 H -0.04 0.41 0.00 -0.55 8.60 8.42 1ab8A1 GLU 907 HA -0.04 -0.13 0.17 -0.75 4.29 3.52 1ab8A1 GLU 907 HB2 0.01 0.13 0.11 -0.04 2.09 2.30 1ab8A1 GLU 907 HB3 0.01 0.05 0.16 -0.04 1.99 2.17 1ab8A1 GLU 907 HG2 -0.01 -0.05 -0.25 -0.04 2.34 1.99 1ab8A1 GLU 907 HG3 0.00 0.05 -0.07 -0.04 2.34 2.29 1ab8A1 GLY 908 H -0.12 0.03 -0.35 -0.55 8.43 7.44 1ab8A1 GLY 908 HA2 -0.38 0.19 0.51 -0.51 4.01 3.82 1ab8A1 GLY 908 HA3 0.03 0.21 0.72 -0.51 4.01 4.46 1ab8A1 LEU 909 H 0.03 0.55 -0.34 -0.55 8.37 8.06 1ab8A1 LEU 909 HA 0.09 -0.00 0.34 -0.75 4.35 4.02 1ab8A1 LEU 909 HB2 0.04 0.07 0.14 -0.04 1.64 1.85 1ab8A1 LEU 909 HB3 0.03 0.04 0.14 -0.04 1.64 1.80 1ab8A1 LEU 909 HG 0.04 -0.02 -0.17 -0.04 1.64 1.45 1ab8A1 LEU 909 HD13 0.05 -0.01 0.07 -0.04 0.93 0.99 1ab8A1 LEU 909 HD23 0.03 0.00 0.00 -0.04 0.89 0.88 1ab8A1 GLU 910 H 0.01 0.35 -0.18 -0.55 8.60 8.24 1ab8A1 GLU 910 HA 0.06 0.08 0.52 -0.75 4.29 4.19 1ab8A1 GLU 910 HB2 -0.00 0.09 0.09 -0.04 2.09 2.23 1ab8A1 GLU 910 HB3 0.06 0.02 0.02 -0.04 1.99 2.05 1ab8A1 GLU 910 HG2 0.01 -0.03 -0.16 -0.04 2.34 2.12 1ab8A1 GLU 910 HG3 0.01 0.05 -0.10 -0.04 2.34 2.25 1ab8A1 CYS 911 H 0.06 0.32 -0.08 -0.55 8.50 8.25 1ab8A1 CYS 911 HA 0.39 0.07 0.51 -0.75 4.58 4.79 1ab8A1 CYS 911 HB2 0.23 0.18 0.25 -0.04 2.97 3.59 1ab8A1 CYS 911 HB3 0.54 -0.03 0.07 -0.04 2.97 3.51 1ab8A1 LEU 912 H 0.22 0.46 -0.04 -0.55 8.37 8.47 1ab8A1 LEU 912 HA 0.19 0.01 0.39 -0.75 4.35 4.19 1ab8A1 LEU 912 HB2 0.11 0.11 0.06 -0.04 1.64 1.88 1ab8A1 LEU 912 HB3 0.09 -0.01 0.05 -0.04 1.64 1.72 1ab8A1 LEU 912 HG 0.22 0.07 -0.11 -0.04 1.64 1.78 1ab8A1 LEU 912 HD13 0.09 0.00 -0.02 -0.04 0.93 0.96 1ab8A1 LEU 912 HD23 0.24 -0.02 -0.04 -0.04 0.89 1.03 1ab8A1 ARG 913 H 0.12 0.40 -0.38 -0.55 8.46 8.04 1ab8A1 ARG 913 HA 0.05 0.02 0.40 -0.75 4.34 4.06 1ab8A1 ARG 913 HB2 0.08 0.16 0.15 -0.04 1.90 2.25 1ab8A1 ARG 913 HB3 0.05 -0.03 0.01 -0.04 1.80 1.80 1ab8A1 ARG 913 HG2 0.04 -0.06 0.03 -0.04 1.67 1.64 1ab8A1 ARG 913 HG3 0.06 0.31 0.13 -0.04 1.67 2.13 1ab8A1 ARG 913 HD2 0.04 -0.02 -0.03 -0.04 3.22 3.17 1ab8A1 ARG 913 HD3 0.04 -0.01 0.00 -0.04 3.22 3.21 1ab8A1 LEU 914 H 0.16 0.38 -0.22 -0.55 8.37 8.15 1ab8A1 LEU 914 HA 0.07 0.07 0.48 -0.75 4.35 4.21 1ab8A1 LEU 914 HB2 0.18 0.07 0.15 -0.04 1.64 1.99 1ab8A1 LEU 914 HB3 0.27 0.11 0.24 -0.04 1.64 2.22 1ab8A1 LEU 914 HG 0.12 -0.06 -0.18 -0.04 1.64 1.48 1ab8A1 LEU 914 HD13 0.10 0.00 0.00 -0.04 0.93 0.99 1ab8A1 LEU 914 HD23 0.08 -0.01 -0.02 -0.04 0.89 0.91 1ab8A1 LEU 915 H 0.19 0.64 -0.00 -0.55 8.37 8.65 1ab8A1 LEU 915 HA -0.23 -0.02 0.37 -0.75 4.35 3.72 1ab8A1 LEU 915 HB2 -0.28 -0.01 0.10 -0.04 1.64 1.41 1ab8A1 LEU 915 HB3 -0.03 0.10 0.18 -0.04 1.64 1.85 1ab8A1 LEU 915 HG -0.20 0.02 -0.16 -0.04 1.64 1.26 1ab8A1 LEU 915 HD13 -0.63 -0.02 0.07 -0.04 0.93 0.31 1ab8A1 LEU 915 HD23 -0.33 0.01 -0.10 -0.04 0.89 0.43 1ab8A1 ASN 916 H 0.00 0.75 -0.20 -0.55 8.53 8.54 1ab8A1 ASN 916 HA -0.05 -0.03 0.32 -0.75 4.76 4.24 1ab8A1 ASN 916 HB2 0.00 0.01 0.10 -0.04 2.88 2.95 1ab8A1 ASN 916 HB3 0.01 0.11 0.16 -0.04 2.79 3.02 1ab8A1 ASN 916 HD21 -0.01 -0.01 0.02 -0.04 7.03 7.00 1ab8A1 ASN 916 HD22 -0.02 -0.04 0.13 -0.04 7.74 7.76 1ab8A1 GLU 917 H -0.03 0.42 -0.44 -0.55 8.60 8.00 1ab8A1 GLU 917 HA -0.04 -0.01 0.46 -0.75 4.29 3.95 1ab8A1 GLU 917 HB2 -0.00 0.01 0.14 -0.04 2.09 2.20 1ab8A1 GLU 917 HB3 -0.02 0.18 0.27 -0.04 1.99 2.38 1ab8A1 GLU 917 HG2 0.00 -0.02 -0.02 -0.04 2.34 2.26 1ab8A1 GLU 917 HG3 -0.05 -0.02 -0.24 -0.04 2.34 2.00 1ab8A1 ILE 918 H -0.16 0.53 -0.07 -0.55 8.25 8.00 1ab8A1 ILE 918 HA -0.37 0.05 0.39 -0.75 4.18 3.50 1ab8A1 ILE 918 HB -0.38 0.08 0.17 -0.04 1.89 1.71 1ab8A1 ILE 918 HG12 -0.19 -0.02 -0.02 -0.04 1.49 1.21 1ab8A1 ILE 918 HG13 -0.14 0.25 -0.03 -0.04 1.21 1.25 1ab8A1 ILE 918 HG23 -0.83 -0.02 -0.13 -0.04 0.93 -0.10 1ab8A1 ILE 918 HD13 -0.28 -0.04 -0.08 -0.04 0.88 0.44 1ab8A1 ILE 919 H -0.25 0.68 -0.03 -0.55 8.25 8.10 1ab8A1 ILE 919 HA -0.30 0.04 0.42 -0.75 4.18 3.59 1ab8A1 ILE 919 HB -0.06 0.07 0.10 -0.04 1.89 1.96 1ab8A1 ILE 919 HG12 -0.17 0.19 0.05 -0.04 1.49 1.51 1ab8A1 ILE 919 HG13 -0.04 -0.00 -0.03 -0.04 1.21 1.09 1ab8A1 ILE 919 HG23 0.16 -0.02 -0.14 -0.04 0.93 0.90 1ab8A1 ILE 919 HD13 -0.04 -0.02 -0.10 -0.04 0.88 0.68 1ab8A1 ALA 920 H -0.09 0.61 -0.09 -0.55 8.40 8.29 1ab8A1 ALA 920 HA 0.02 -0.01 0.35 -0.75 4.34 3.94 1ab8A1 ALA 920 HB3 -0.01 0.02 0.11 -0.04 1.41 1.48 1ab8A1 ASP 921 H -0.14 0.31 -0.66 -0.55 8.40 7.36 1ab8A1 ASP 921 HA 0.00 0.03 0.45 -0.75 4.63 4.36 1ab8A1 ASP 921 HB2 -0.18 0.17 0.12 -0.04 2.71 2.78 1ab8A1 ASP 921 HB3 -0.01 -0.06 -0.09 -0.04 2.70 2.50 1ab8A1 PHE 922 H -0.11 0.42 -0.11 -0.55 8.34 7.98 1ab8A1 PHE 922 HA -0.26 0.03 0.46 -0.75 4.62 4.10 1ab8A1 PHE 922 HB2 -0.31 0.15 0.22 -0.04 3.15 3.17 1ab8A1 PHE 922 HB3 -0.80 -0.08 -0.03 -0.04 3.06 2.11 1ab8A1 PHE 922 HD2 -0.42 -0.05 -0.06 -0.04 7.28 6.71 1ab8A1 PHE 922 HE2 -0.19 -0.02 -0.06 -0.04 7.38 7.07 1ab8A1 PHE 922 HZ -0.16 -0.07 -0.08 -0.04 7.32 6.97 1ab8A1 ASP 923 H 0.15 0.66 -0.11 -0.55 8.40 8.55 1ab8A1 ASP 923 HA 0.26 -0.02 0.28 -0.75 4.63 4.40 1ab8A1 ASP 923 HB2 0.09 0.16 0.06 -0.04 2.71 2.97 1ab8A1 ASP 923 HB3 0.10 -0.04 -0.02 -0.04 2.70 2.70 1ab8A1 ASP 924 H 0.08 0.34 -0.54 -0.55 8.40 7.73 1ab8A1 ASP 924 HA 0.07 -0.00 0.35 -0.75 4.63 4.29 1ab8A1 ASP 924 HB2 0.04 0.05 0.12 -0.04 2.71 2.89 1ab8A1 ASP 924 HB3 0.05 0.24 0.10 -0.04 2.70 3.05 1ab8A1 LEU 925 H 0.08 0.58 -0.49 -0.55 8.37 8.00 1ab8A1 LEU 925 HA 0.15 0.01 0.43 -0.75 4.35 4.20 1ab8A1 LEU 925 HB2 0.02 0.14 0.03 -0.04 1.64 1.79 1ab8A1 LEU 925 HB3 0.00 -0.11 -0.04 -0.04 1.64 1.45 1ab8A1 LEU 925 HG -0.06 0.14 0.09 -0.04 1.64 1.77 1ab8A1 LEU 925 HD13 -0.67 -0.00 -0.17 -0.04 0.93 0.05 1ab8A1 LEU 925 HD23 0.04 -0.02 -0.03 -0.04 0.89 0.84 1ab8A1 LEU 926 H 0.18 0.42 -0.20 -0.55 8.37 8.22 1ab8A1 LEU 926 HA 0.19 0.05 0.36 -0.75 4.35 4.20 1ab8A1 LEU 926 HB2 0.10 0.13 0.05 -0.04 1.64 1.88 1ab8A1 LEU 926 HB3 0.06 0.02 0.05 -0.04 1.64 1.73 1ab8A1 LEU 926 HG 0.24 0.03 0.05 -0.04 1.64 1.92 1ab8A1 LEU 926 HD13 0.11 -0.02 -0.01 -0.04 0.93 0.98 1ab8A1 LEU 926 HD23 -0.02 -0.01 -0.17 -0.04 0.89 0.65 1ab8A1 SER 927 H 0.12 0.26 -0.66 -0.55 8.46 7.63 1ab8A1 SER 927 HA 0.07 0.08 0.41 -0.75 4.49 4.29 1ab8A1 SER 927 HB2 0.07 0.18 -0.00 -0.04 3.95 4.16 1ab8A1 SER 927 HB3 0.05 -0.08 0.06 -0.04 3.93 3.91 1ab8A1 LYS 928 H 0.18 0.50 -0.43 -0.55 8.42 8.12 1ab8A1 LYS 928 HA 0.05 0.10 0.59 -0.75 4.32 4.31 1ab8A1 LYS 928 HB2 0.23 0.03 0.10 -0.04 1.87 2.19 1ab8A1 LYS 928 HB3 0.01 -0.13 0.06 -0.04 1.79 1.69 1ab8A1 LYS 928 HG2 0.21 0.13 0.19 -0.04 1.46 1.95 1ab8A1 LYS 928 HG3 0.16 -0.07 0.05 -0.04 1.46 1.55 1ab8A1 LYS 928 HD2 0.06 -0.06 0.00 -0.04 1.69 1.65 1ab8A1 LYS 928 HD3 0.07 0.01 -0.18 -0.04 1.68 1.54 1ab8A1 LYS 928 HE2 0.09 0.23 -0.04 -0.04 2.99 3.24 1ab8A1 LYS 928 HE3 0.07 -0.06 -0.05 -0.04 2.99 2.91 1ab8A1 PRO 929 HA 0.01 0.10 0.39 -0.51 4.44 4.44 1ab8A1 PRO 929 HB2 -0.02 0.02 0.02 -0.04 2.28 2.26 1ab8A1 PRO 929 HB3 -0.00 0.07 0.13 -0.04 2.02 2.18 1ab8A1 PRO 929 HG2 -0.04 -0.08 0.12 -0.04 2.03 1.98 1ab8A1 PRO 929 HG3 -0.01 0.07 0.10 -0.04 2.03 2.14 1ab8A1 PRO 929 HD2 0.00 0.07 0.27 -0.04 3.68 3.98 1ab8A1 PRO 929 HD3 0.01 0.24 0.24 -0.04 3.65 4.10 1ab8A1 LYS 930 H -0.11 0.12 -0.28 -0.55 8.42 7.60 1ab8A1 LYS 930 HA -0.18 0.03 0.28 -0.75 4.32 3.70 1ab8A1 LYS 930 HB2 -0.24 -0.01 0.05 -0.04 1.87 1.63 1ab8A1 LYS 930 HB3 -0.56 0.04 -0.06 -0.04 1.79 1.16 1ab8A1 LYS 930 HG2 -1.06 0.01 -0.19 -0.04 1.46 0.18 1ab8A1 LYS 930 HG3 -0.31 -0.02 0.02 -0.04 1.46 1.11 1ab8A1 LYS 930 HD2 -0.22 -0.01 -0.02 -0.04 1.69 1.40 1ab8A1 LYS 930 HD3 -0.54 0.03 -0.07 -0.04 1.68 1.05 1ab8A1 LYS 930 HE2 -0.20 -0.02 -0.07 -0.04 2.99 2.66 1ab8A1 LYS 930 HE3 -0.10 -0.01 -0.03 -0.04 2.99 2.82 1ab8A1 PHE 931 H -0.01 0.58 -0.62 -0.55 8.34 7.73 1ab8A1 PHE 931 HA 0.03 0.07 0.86 -0.75 4.62 4.83 1ab8A1 PHE 931 HB2 0.11 0.28 0.02 -0.04 3.15 3.52 1ab8A1 PHE 931 HB3 0.06 -0.13 0.11 -0.04 3.06 3.07 1ab8A1 PHE 931 HD2 0.12 0.14 -0.06 -0.04 7.28 7.44 1ab8A1 PHE 931 HE2 0.08 -0.02 -0.17 -0.04 7.38 7.23 1ab8A1 PHE 931 HZ 0.05 0.09 -0.25 -0.04 7.32 7.17 1ab8A1 SER 932 H 0.05 0.57 -0.07 -0.55 8.46 8.46 1ab8A1 SER 932 HA 0.06 0.22 0.43 -0.75 4.49 4.45 1ab8A1 SER 932 HB2 0.02 -0.05 0.08 -0.04 3.95 3.96 1ab8A1 SER 932 HB3 0.03 -0.01 0.14 -0.04 3.93 4.05 1ab8A1 GLY 933 H 0.06 0.05 -0.43 -0.55 8.43 7.56 1ab8A1 GLY 933 HA2 0.01 0.12 0.56 -0.51 4.01 4.19 1ab8A1 GLY 933 HA3 0.03 -0.09 0.25 -0.51 4.01 3.69 1ab8A1 VAL 934 H 0.02 0.60 -0.36 -0.55 8.24 7.95 1ab8A1 VAL 934 HA -0.17 0.02 0.61 -0.75 4.13 3.84 1ab8A1 VAL 934 HB -0.19 0.23 0.08 -0.04 2.12 2.20 1ab8A1 VAL 934 HG13 -1.03 -0.04 -0.17 -0.04 0.97 -0.31 1ab8A1 VAL 934 HG23 -0.17 -0.05 -0.11 -0.04 0.95 0.58 1ab8A1 GLU 935 H -0.21 0.24 0.26 -0.55 8.60 8.34 1ab8A1 GLU 935 HA -0.11 0.19 0.84 -0.75 4.29 4.45 1ab8A1 GLU 935 HB2 -0.10 0.03 -0.15 -0.04 2.09 1.83 1ab8A1 GLU 935 HB3 -0.12 0.04 0.10 -0.04 1.99 1.96 1ab8A1 GLU 935 HG2 -0.11 -0.07 -0.17 -0.04 2.34 1.96 1ab8A1 GLU 935 HG3 -0.12 0.07 -0.46 -0.04 2.34 1.79 1ab8A1 LYS 936 H -0.11 0.23 0.09 -0.55 8.42 8.07 1ab8A1 LYS 936 HA -0.23 0.08 0.70 -0.75 4.32 4.11 1ab8A1 LYS 936 HB2 -0.07 -0.01 0.01 -0.04 1.87 1.75 1ab8A1 LYS 936 HB3 -0.11 0.02 0.09 -0.04 1.79 1.75 1ab8A1 LYS 936 HG2 -0.30 0.02 -0.39 -0.04 1.46 0.75 1ab8A1 LYS 936 HG3 -0.67 0.01 -0.06 -0.04 1.46 0.70 1ab8A1 LYS 936 HD2 -0.01 -0.01 -0.08 -0.04 1.69 1.54 1ab8A1 LYS 936 HD3 -0.10 0.02 -0.13 -0.04 1.68 1.43 1ab8A1 LYS 936 HE2 -0.26 -0.08 -0.27 -0.04 2.99 2.34 1ab8A1 LYS 936 HE3 -0.59 -0.01 -0.15 -0.04 2.99 2.20 1ab8A1 ILE 937 H -0.23 0.40 0.26 -0.55 8.25 8.13 1ab8A1 ILE 937 HA -0.03 0.07 0.48 -0.75 4.18 3.94 1ab8A1 ILE 937 HB -0.21 -0.03 0.06 -0.04 1.89 1.67 1ab8A1 ILE 937 HG12 -0.19 0.01 -0.22 -0.04 1.49 1.05 1ab8A1 ILE 937 HG13 -0.16 -0.05 -0.18 -0.04 1.21 0.78 1ab8A1 ILE 937 HG23 -0.08 -0.01 -0.17 -0.04 0.93 0.62 1ab8A1 ILE 937 HD13 0.02 -0.00 -0.30 -0.04 0.88 0.55 1ab8A1 LYS 938 H -0.25 0.38 0.26 -0.55 8.42 8.26 1ab8A1 LYS 938 HA -0.15 0.09 0.37 -0.75 4.32 3.88 1ab8A1 LYS 938 HB2 -0.08 0.00 0.17 -0.04 1.87 1.92 1ab8A1 LYS 938 HB3 -0.07 0.23 -0.12 -0.04 1.79 1.78 1ab8A1 LYS 938 HG2 -0.13 -0.14 -0.24 -0.04 1.46 0.91 1ab8A1 LYS 938 HG3 -0.09 -0.02 -0.42 -0.04 1.46 0.90 1ab8A1 LYS 938 HD2 -0.06 0.04 -0.07 -0.04 1.69 1.55 1ab8A1 LYS 938 HD3 -0.08 0.12 -0.09 -0.04 1.68 1.59 1ab8A1 LYS 938 HE2 -0.17 0.04 -0.05 -0.04 2.99 2.76 1ab8A1 LYS 938 HE3 -0.13 -0.07 -0.10 -0.04 2.99 2.64 1ab8A1 THR 939 H -0.10 0.26 0.20 -0.55 8.28 8.09 1ab8A1 THR 939 HA -0.10 0.18 0.86 -0.75 4.39 4.58 1ab8A1 THR 939 HB -0.00 0.15 -0.10 -0.04 4.32 4.32 1ab8A1 THR 939 HG23 -0.03 -0.03 -0.10 -0.04 1.22 1.02 1ab8A1 ILE 940 H 0.00 0.59 -0.01 -0.55 8.25 8.29 1ab8A1 ILE 940 HA -0.02 0.17 0.76 -0.75 4.18 4.34 1ab8A1 ILE 940 HB 0.03 -0.08 0.15 -0.04 1.89 1.95 1ab8A1 ILE 940 HG12 0.00 0.06 -0.13 -0.04 1.49 1.38 1ab8A1 ILE 940 HG13 0.01 -0.07 -0.53 -0.04 1.21 0.58 1ab8A1 ILE 940 HG23 -0.01 0.01 -0.04 -0.04 0.93 0.85 1ab8A1 ILE 940 HD13 0.16 -0.01 -0.13 -0.04 0.88 0.87 1ab8A1 GLY 941 H -0.04 0.22 -0.07 -0.55 8.43 8.01 1ab8A1 GLY 941 HA2 -0.06 0.06 0.33 -0.51 4.01 3.82 1ab8A1 GLY 941 HA3 -0.05 0.05 0.63 -0.51 4.01 4.13 1ab8A1 SER 942 H -0.08 0.16 0.21 -0.55 8.46 8.20 1ab8A1 SER 942 HA -0.22 0.23 0.78 -0.75 4.49 4.53 1ab8A1 SER 942 HB2 -0.32 -0.03 0.12 -0.04 3.95 3.68 1ab8A1 SER 942 HB3 -0.64 0.01 0.03 -0.04 3.93 3.29 1ab8A1 THR 943 H -0.01 0.37 -0.11 -0.55 8.28 7.98 1ab8A1 THR 943 HA 0.08 0.14 0.71 -0.75 4.39 4.56 1ab8A1 THR 943 HB 0.07 0.01 0.10 -0.04 4.32 4.45 1ab8A1 THR 943 HG23 0.18 0.02 -0.28 -0.04 1.22 1.09 1ab8A1 TYR 944 H 0.19 0.60 0.24 -0.55 8.29 8.76 1ab8A1 TYR 944 HA 0.00 0.13 0.87 -0.75 4.56 4.82 1ab8A1 TYR 944 HB2 0.12 0.07 0.07 -0.04 3.06 3.27 1ab8A1 TYR 944 HB3 0.01 -0.09 0.12 -0.04 2.98 2.97 1ab8A1 TYR 944 HD2 0.10 -0.04 -0.18 -0.04 7.15 6.99 1ab8A1 TYR 944 HE2 0.19 -0.01 -0.14 -0.04 6.85 6.85 1ab8A1 MET 945 H -0.40 0.75 0.39 -0.55 8.47 8.67 1ab8A1 MET 945 HA -0.42 0.41 1.21 -0.75 4.52 4.97 1ab8A1 MET 945 HB2 -0.27 -0.05 -0.13 -0.04 2.15 1.66 1ab8A1 MET 945 HB3 -0.29 -0.11 0.16 -0.04 2.03 1.75 1ab8A1 MET 945 HG2 -0.55 0.04 -0.05 -0.04 2.63 2.04 1ab8A1 MET 945 HG3 -1.65 0.03 -0.00 -0.04 2.56 0.89 1ab8A1 MET 945 HE3 0.08 -0.00 -0.13 -0.04 2.10 2.00 1ab8A1 ALA 946 H -0.28 0.49 0.36 -0.55 8.40 8.42 1ab8A1 ALA 946 HA -0.25 0.15 1.04 -0.75 4.34 4.53 1ab8A1 ALA 946 HB3 -0.22 -0.02 -0.07 -0.04 1.41 1.06 1ab8A1 ALA 947 H -0.24 0.34 0.34 -0.55 8.40 8.29 1ab8A1 ALA 947 HA -0.16 0.16 0.79 -0.75 4.34 4.37 1ab8A1 ALA 947 HB3 -0.14 0.03 -0.11 -0.04 1.41 1.15 1ab8A1 THR 948 H -0.07 0.51 0.40 -0.55 8.28 8.56 1ab8A1 THR 948 HA -0.03 0.43 0.98 -0.75 4.39 5.02 1ab8A1 THR 948 HB 0.16 -0.06 0.12 -0.04 4.32 4.51 1ab8A1 THR 948 HG23 -0.03 -0.00 -0.09 -0.04 1.22 1.05 1ab8A1 GLY 949 H 0.01 0.23 0.22 -0.55 8.43 8.35 1ab8A1 GLY 949 HA2 -0.10 0.07 0.42 -0.51 4.01 3.89 1ab8A1 GLY 949 HA3 0.07 0.20 0.96 -0.51 4.01 4.73 1ab8A1 LEU 950 H -0.11 0.17 -0.18 -0.55 8.37 7.71 1ab8A1 LEU 950 HA -0.72 0.13 0.42 -0.75 4.35 3.43 1ab8A1 LEU 950 HB2 -0.18 0.05 -0.10 -0.04 1.64 1.38 1ab8A1 LEU 950 HB3 -0.41 0.00 0.00 -0.04 1.64 1.19 1ab8A1 LEU 950 HG -0.20 -0.03 -0.29 -0.04 1.64 1.08 1ab8A1 LEU 950 HD13 -0.08 0.01 -0.17 -0.04 0.93 0.66 1ab8A1 LEU 950 HD23 -0.55 -0.00 -0.21 -0.04 0.89 0.08 1ab8A1 SER 951 H -0.03 -0.08 -0.44 -0.55 8.46 7.37 1ab8A1 SER 951 HA 0.02 0.03 0.32 -0.75 4.49 4.11 1ab8A1 SER 951 HB2 0.01 0.01 0.08 -0.04 3.95 4.01 1ab8A1 SER 951 HB3 0.02 0.05 0.01 -0.04 3.93 3.96 1ab8A1 ALA 952 H 0.09 0.11 0.17 -0.55 8.40 8.23 1ab8A1 ALA 952 HA 0.15 0.16 1.06 -0.75 4.34 4.95 1ab8A1 ALA 952 HB3 0.20 0.01 0.13 -0.04 1.41 1.71 1ab8A1 ILE 953 H 0.04 0.28 -0.16 -0.55 8.25 7.86 1ab8A1 ILE 953 HA 0.01 0.16 0.64 -0.75 4.18 4.24 1ab8A1 ILE 953 HB 0.02 0.03 -0.13 -0.04 1.89 1.77 1ab8A1 ILE 953 HG12 0.01 0.03 -0.07 -0.04 1.49 1.41 1ab8A1 ILE 953 HG13 0.01 0.02 0.02 -0.04 1.21 1.21 1ab8A1 ILE 953 HG23 0.02 -0.01 -0.04 -0.04 0.93 0.85 1ab8A1 ILE 953 HD13 0.01 -0.01 -0.02 -0.04 0.88 0.82 1ab8A1 PRO 954 HA -0.02 -0.08 0.39 -0.51 4.44 4.21 1ab8A1 PRO 954 HB2 -0.01 0.06 0.10 -0.04 2.28 2.39 1ab8A1 PRO 954 HB3 -0.02 0.00 0.13 -0.04 2.02 2.09 1ab8A1 PRO 954 HG2 -0.02 0.06 0.04 -0.04 2.03 2.07 1ab8A1 PRO 954 HG3 -0.04 0.03 0.09 -0.04 2.03 2.07 1ab8A1 PRO 954 HD2 0.00 0.16 0.02 -0.04 3.68 3.82 1ab8A1 PRO 954 HD3 -0.01 0.14 -0.12 -0.04 3.65 3.61 1ab8A1 SER 955 H 0.00 0.07 0.00 -0.55 8.46 7.99 1ab8A1 SER 955 HA -0.00 0.23 0.94 -0.75 4.49 4.90 1ab8A1 SER 955 HB2 0.00 -0.03 0.08 -0.04 3.95 3.97 1ab8A1 SER 955 HB3 0.00 -0.03 0.20 -0.04 3.93 4.06 1ab8A1 GLN 956 H -0.01 0.01 -0.12 -0.55 8.47 7.80 1ab8A1 GLN 956 HA 0.00 0.21 0.52 -0.75 4.36 4.34 1ab8A1 GLN 965 HA 0.02 0.06 0.27 -0.75 4.36 3.95 1ab8A1 TYR 966 H 0.13 0.23 0.07 -0.55 8.29 8.17 1ab8A1 TYR 966 HA 0.13 0.16 0.77 -0.75 4.56 4.87 1ab8A1 TYR 966 HB2 0.01 0.09 0.06 -0.04 3.06 3.18 1ab8A1 TYR 966 HB3 -0.05 -0.03 0.14 -0.04 2.98 3.00 1ab8A1 TYR 966 HD2 0.04 0.17 -0.20 -0.04 7.15 7.12 1ab8A1 TYR 966 HE2 0.06 0.02 -0.06 -0.04 6.85 6.83 1ab8A1 MET 967 H 0.20 0.31 -0.22 -0.55 8.47 8.21 1ab8A1 MET 967 HA 0.11 0.14 0.49 -0.75 4.52 4.51 1ab8A1 HIS 968 H 0.36 0.26 -0.14 -0.55 8.41 8.34 1ab8A1 HIS 968 HA 0.02 0.08 0.33 -0.75 4.63 4.31 1ab8A1 HIS 968 HB2 -0.00 -0.05 0.06 -0.04 3.26 3.23 1ab8A1 HIS 968 HB3 0.03 0.09 0.07 -0.04 3.20 3.34 1ab8A1 HIS 968 HD2 0.08 -0.06 -0.11 -0.04 6.97 6.84 1ab8A1 HIS 968 HE1 0.03 0.04 -0.63 -0.04 7.75 7.14 1ab8A1 ILE 969 H -0.18 0.24 -0.82 -0.55 8.25 6.95 1ab8A1 ILE 969 HA -0.35 0.07 0.62 -0.75 4.18 3.77 1ab8A1 ILE 969 HB -0.25 0.28 -0.02 -0.04 1.89 1.86 1ab8A1 ILE 969 HG12 -0.49 -0.04 -0.11 -0.04 1.49 0.81 1ab8A1 ILE 969 HG13 -0.69 -0.03 -0.14 -0.04 1.21 0.31 1ab8A1 ILE 969 HG23 -0.31 -0.01 -0.14 -0.04 0.93 0.43 1ab8A1 ILE 969 HD13 -0.84 0.00 -0.05 -0.04 0.88 -0.05 1ab8A1 GLY 970 H -0.04 0.38 -0.09 -0.55 8.43 8.13 1ab8A1 GLY 970 HA2 -0.26 0.08 0.55 -0.51 4.01 3.86 1ab8A1 GLY 970 HA3 0.10 0.13 0.33 -0.51 4.01 4.06 1ab8A1 THR 971 H 0.01 0.28 -0.17 -0.55 8.28 7.86 1ab8A1 THR 971 HA 0.14 0.12 0.45 -0.75 4.39 4.34 1ab8A1 THR 971 HB 0.06 0.05 0.06 -0.04 4.32 4.45 1ab8A1 THR 971 HG23 0.20 0.01 -0.09 -0.04 1.22 1.30 1ab8A1 MET 972 H -0.07 0.25 -0.47 -0.55 8.47 7.63 1ab8A1 MET 972 HA -0.03 0.06 0.26 -0.75 4.52 4.05 1ab8A1 MET 972 HB2 -0.13 0.12 0.09 -0.04 2.15 2.18 1ab8A1 MET 972 HB3 -0.14 0.08 -0.14 -0.04 2.03 1.79 1ab8A1 MET 972 HG2 -0.11 -0.01 -0.25 -0.04 2.63 2.22 1ab8A1 MET 972 HG3 -0.08 -0.03 -0.15 -0.04 2.56 2.26 1ab8A1 MET 972 HE3 -0.21 -0.01 -0.26 -0.04 2.10 1.59 1ab8A1 VAL 973 H -0.17 0.27 -0.53 -0.55 8.24 7.26 1ab8A1 VAL 973 HA -0.31 0.05 0.48 -0.75 4.13 3.60 1ab8A1 VAL 973 HB -0.47 0.16 0.05 -0.04 2.12 1.82 1ab8A1 VAL 973 HG13 -0.63 -0.00 -0.11 -0.04 0.97 0.19 1ab8A1 VAL 973 HG23 -0.46 0.05 -0.02 -0.04 0.95 0.48 1ab8A1 GLU 974 H 0.02 0.36 -0.26 -0.55 8.60 8.18 1ab8A1 GLU 974 HA 0.14 0.06 0.45 -0.75 4.29 4.18 1ab8A1 GLU 974 HB2 0.33 0.13 0.13 -0.04 2.09 2.63 1ab8A1 GLU 974 HB3 0.29 -0.03 0.02 -0.04 1.99 2.22 1ab8A1 GLU 974 HG2 0.21 0.30 0.10 -0.04 2.34 2.91 1ab8A1 GLU 974 HG3 0.16 -0.02 -0.00 -0.04 2.34 2.44 1ab8A1 PHE 975 H 0.17 0.40 -0.32 -0.55 8.34 8.04 1ab8A1 PHE 975 HA -0.73 0.08 0.40 -0.75 4.62 3.61 1ab8A1 PHE 975 HB2 -0.48 0.06 -0.01 -0.04 3.15 2.69 1ab8A1 PHE 975 HB3 -0.25 0.08 0.03 -0.04 3.06 2.88 1ab8A1 PHE 975 HD2 -0.91 0.03 -0.19 -0.04 7.28 6.17 1ab8A1 PHE 975 HE2 -0.19 0.01 -0.19 -0.04 7.38 6.97 1ab8A1 PHE 975 HZ -0.03 0.02 -0.18 -0.04 7.32 7.09 1ab8A1 ALA 976 H -0.12 0.36 -0.34 -0.55 8.40 7.76 1ab8A1 ALA 976 HA -0.31 0.03 0.39 -0.75 4.34 3.70 1ab8A1 ALA 976 HB3 -0.14 0.03 0.01 -0.04 1.41 1.27 1ab8A1 TYR 977 H -0.14 0.44 -0.31 -0.55 8.29 7.73 1ab8A1 TYR 977 HA -0.06 0.05 0.44 -0.75 4.56 4.23 1ab8A1 TYR 977 HB2 0.04 0.15 0.16 -0.04 3.06 3.36 1ab8A1 TYR 977 HB3 0.01 -0.04 0.02 -0.04 2.98 2.92 1ab8A1 TYR 977 HD2 0.04 -0.05 -0.05 -0.04 7.15 7.06 1ab8A1 TYR 977 HE2 0.12 0.02 -0.08 -0.04 6.85 6.87 1ab8A1 ALA 978 H -0.03 0.44 -0.33 -0.55 8.40 7.93 1ab8A1 ALA 978 HA -0.03 -0.02 0.29 -0.75 4.34 3.83 1ab8A1 ALA 978 HB3 -0.13 0.05 0.08 -0.04 1.41 1.37 1ab8A1 LEU 979 H -0.48 0.27 -0.49 -0.55 8.37 7.13 1ab8A1 LEU 979 HA -0.83 0.07 0.49 -0.75 4.35 3.32 1ab8A1 LEU 979 HB2 -0.57 0.09 0.08 -0.04 1.64 1.20 1ab8A1 LEU 979 HB3 -1.41 -0.06 0.01 -0.04 1.64 0.14 1ab8A1 LEU 979 HG -1.13 0.31 -0.00 -0.04 1.64 0.78 1ab8A1 LEU 979 HD13 -0.57 -0.03 -0.08 -0.04 0.93 0.21 1ab8A1 LEU 979 HD23 -1.61 -0.02 -0.08 -0.04 0.89 -0.86 1ab8A1 VAL 980 H -0.17 0.49 -0.22 -0.55 8.24 7.80 1ab8A1 VAL 980 HA -0.04 -0.04 0.36 -0.75 4.13 3.66 1ab8A1 VAL 980 HB -0.01 0.17 0.22 -0.04 2.12 2.46 1ab8A1 VAL 980 HG13 -0.01 -0.03 -0.01 -0.04 0.97 0.88 1ab8A1 VAL 980 HG23 -0.01 0.11 0.08 -0.04 0.95 1.08 1ab8A1 GLY 981 H -0.05 0.57 -0.05 -0.55 8.43 8.36 1ab8A1 GLY 981 HA2 -0.02 -0.00 0.33 -0.51 4.01 3.80 1ab8A1 GLY 981 HA3 -0.02 0.08 0.27 -0.51 4.01 3.83 1ab8A1 LYS 982 H -0.03 0.40 -0.50 -0.55 8.42 7.74 1ab8A1 LYS 982 HA 0.01 0.05 0.56 -0.75 4.32 4.18 1ab8A1 LYS 982 HB2 0.03 0.22 0.11 -0.04 1.87 2.19 1ab8A1 LYS 982 HB3 0.32 0.01 -0.10 -0.04 1.79 1.98 1ab8A1 LYS 982 HG2 0.10 0.01 -0.22 -0.04 1.46 1.31 1ab8A1 LYS 982 HG3 0.03 -0.07 0.02 -0.04 1.46 1.40 1ab8A1 LYS 982 HD2 0.02 -0.06 -0.06 -0.04 1.69 1.55 1ab8A1 LYS 982 HD3 0.01 0.05 -0.04 -0.04 1.68 1.66 1ab8A1 LYS 982 HE2 0.03 -0.05 -0.03 -0.04 2.99 2.90 1ab8A1 LYS 982 HE3 0.04 -0.03 -0.05 -0.04 2.99 2.90 1ab8A1 LEU 983 H 0.12 0.55 -0.08 -0.55 8.37 8.40 1ab8A1 LEU 983 HA 0.05 0.01 0.42 -0.75 4.35 4.08 1ab8A1 LEU 983 HB2 0.16 0.20 0.16 -0.04 1.64 2.12 1ab8A1 LEU 983 HB3 0.08 0.04 -0.03 -0.04 1.64 1.69 1ab8A1 LEU 983 HG 0.24 0.03 -0.06 -0.04 1.64 1.81 1ab8A1 LEU 983 HD13 0.11 0.01 -0.30 -0.04 0.93 0.71 1ab8A1 LEU 983 HD23 0.05 -0.02 -0.01 -0.04 0.89 0.88 1ab8A1 ASP 984 H 0.01 0.52 -0.20 -0.55 8.40 8.18 1ab8A1 ASP 984 HA -0.02 0.02 0.45 -0.75 4.63 4.33 1ab8A1 ASP 984 HB2 -0.03 0.14 0.15 -0.04 2.71 2.93 1ab8A1 ASP 984 HB3 -0.04 -0.03 -0.00 -0.04 2.70 2.58 1ab8A1 ALA 985 H -0.07 0.51 -0.10 -0.55 8.40 8.19 1ab8A1 ALA 985 HA -0.27 0.00 0.35 -0.75 4.34 3.67 1ab8A1 ALA 985 HB3 -0.12 0.04 0.11 -0.04 1.41 1.40 1ab8A1 ILE 986 H -0.10 0.26 -0.84 -0.55 8.25 7.03 1ab8A1 ILE 986 HA -0.13 0.08 0.60 -0.75 4.18 3.98 1ab8A1 ILE 986 HB -0.03 0.16 0.13 -0.04 1.89 2.10 1ab8A1 ILE 986 HG12 -0.03 -0.04 -0.07 -0.04 1.49 1.30 1ab8A1 ILE 986 HG13 -0.06 0.22 -0.03 -0.04 1.21 1.29 1ab8A1 ILE 986 HG23 0.01 -0.04 -0.16 -0.04 0.93 0.71 1ab8A1 ILE 986 HD13 -0.12 -0.01 -0.14 -0.04 0.88 0.57 1ab8A1 ASN 987 H -0.06 0.51 0.08 -0.55 8.53 8.51 1ab8A1 ASN 987 HA -0.05 -0.11 0.49 -0.75 4.76 4.33 1ab8A1 ASN 987 HB2 -0.04 0.11 0.27 -0.04 2.88 3.17 1ab8A1 ASN 987 HB3 -0.06 0.23 0.15 -0.04 2.79 3.06 1ab8A1 ASN 987 HD21 0.10 0.11 0.06 -0.04 7.03 7.26 1ab8A1 ASN 987 HD22 0.01 0.05 -0.00 -0.04 7.74 7.75 1ab8A1 LYS 988 H -0.19 0.45 -0.25 -0.55 8.42 7.87 1ab8A1 LYS 988 HA -0.13 0.11 0.57 -0.75 4.32 4.11 1ab8A1 LYS 988 HB2 -0.05 -0.04 0.11 -0.04 1.87 1.86 1ab8A1 LYS 988 HB3 -0.09 -0.00 0.05 -0.04 1.79 1.70 1ab8A1 LYS 988 HG2 -0.33 0.09 0.03 -0.04 1.46 1.21 1ab8A1 LYS 988 HG3 -0.30 0.07 -0.27 -0.04 1.46 0.91 1ab8A1 LYS 988 HD2 -0.06 -0.03 -0.04 -0.04 1.69 1.52 1ab8A1 LYS 988 HD3 -0.09 -0.01 -0.02 -0.04 1.68 1.52 1ab8A1 LYS 988 HE2 0.02 -0.02 0.00 -0.04 2.99 2.96 1ab8A1 LYS 988 HE3 0.04 -0.04 -0.01 -0.04 2.99 2.94 1ab8A1 HIS 989 H -0.20 0.20 -0.44 -0.55 8.41 7.42 1ab8A1 HIS 989 HA -0.34 0.16 0.89 -0.75 4.63 4.59 1ab8A1 HIS 989 HB2 -0.11 0.05 0.14 -0.04 3.26 3.30 1ab8A1 HIS 989 HB3 -0.11 -0.06 0.07 -0.04 3.20 3.05 1ab8A1 HIS 989 HD2 -0.05 -0.07 -0.01 -0.04 6.97 6.81 1ab8A1 HIS 989 HE1 -0.03 -0.06 -0.01 -0.04 7.75 7.59 1ab8A1 SER 990 H -0.15 0.44 0.02 -0.55 8.46 8.23 1ab8A1 SER 990 HA -0.05 0.17 0.82 -0.75 4.49 4.68 1ab8A1 SER 990 HB2 0.06 -0.06 0.12 -0.04 3.95 4.03 1ab8A1 SER 990 HB3 0.02 -0.02 0.04 -0.04 3.93 3.94 1ab8A1 PHE 991 H -0.53 0.10 -0.34 -0.55 8.34 7.02 1ab8A1 PHE 991 HA -0.01 0.09 0.32 -0.75 4.62 4.26 1ab8A1 PHE 991 HB2 0.01 0.09 -0.09 -0.04 3.15 3.12 1ab8A1 PHE 991 HB3 -0.01 -0.06 0.13 -0.04 3.06 3.09 1ab8A1 PHE 991 HD2 0.01 -0.00 -0.12 -0.04 7.28 7.13 1ab8A1 PHE 991 HE2 0.02 -0.02 -0.02 -0.04 7.38 7.31 1ab8A1 PHE 991 HZ 0.02 -0.04 -0.00 -0.04 7.32 7.26 1ab8A1 ASN 992 H -0.08 0.51 0.19 -0.55 8.53 8.61 1ab8A1 ASN 992 HA -0.15 0.17 0.82 -0.75 4.76 4.84 1ab8A1 ASN 992 HB2 -0.19 -0.01 -0.03 -0.04 2.88 2.61 1ab8A1 ASN 992 HB3 -0.94 -0.15 0.01 -0.04 2.79 1.67 1ab8A1 ASN 992 HD21 0.10 0.01 -0.08 -0.04 7.03 7.02 1ab8A1 ASN 992 HD22 0.01 -0.07 -0.18 -0.04 7.74 7.45 1ab8A1 ASP 993 H -0.40 0.14 0.02 -0.55 8.40 7.61 1ab8A1 ASP 993 HA -0.09 0.24 0.84 -0.75 4.63 4.86 1ab8A1 ASP 993 HB2 -0.07 0.04 -0.11 -0.04 2.71 2.53 1ab8A1 ASP 993 HB3 -0.10 -0.03 0.13 -0.04 2.70 2.66 1ab8A1 PHE 994 H -0.12 0.13 -0.13 -0.55 8.34 7.67 1ab8A1 PHE 994 HA -0.01 0.03 0.53 -0.75 4.62 4.42 1ab8A1 PHE 994 HB2 -0.03 0.06 0.01 -0.04 3.15 3.16 1ab8A1 PHE 994 HB3 0.02 0.00 -0.05 -0.04 3.06 2.99 1ab8A1 PHE 994 HD2 -0.06 0.00 -0.07 -0.04 7.28 7.12 1ab8A1 PHE 994 HE2 -0.40 0.03 -0.10 -0.04 7.38 6.86 1ab8A1 PHE 994 HZ -2.33 0.03 -0.03 -0.04 7.32 4.94 1ab8A1 LYS 995 H 0.22 0.09 0.20 -0.55 8.42 8.37 1ab8A1 LYS 995 HA 0.08 0.19 0.87 -0.75 4.32 4.70 1ab8A1 LYS 995 HB2 0.07 -0.06 0.10 -0.04 1.87 1.94 1ab8A1 LYS 995 HB3 0.04 -0.05 0.04 -0.04 1.79 1.78 1ab8A1 LYS 995 HG2 0.02 0.03 0.01 -0.04 1.46 1.48 1ab8A1 LYS 995 HG3 0.04 0.12 -0.42 -0.04 1.46 1.15 1ab8A1 LYS 995 HD2 0.02 -0.07 -0.06 -0.04 1.69 1.54 1ab8A1 LYS 995 HD3 0.01 0.03 -0.07 -0.04 1.68 1.61 1ab8A1 LYS 995 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 1ab8A1 LYS 995 HE3 0.01 0.06 -0.06 -0.04 2.99 2.96 1ab8A1 LEU 996 H 0.04 0.19 0.17 -0.55 8.37 8.22 1ab8A1 LEU 996 HA 0.05 0.26 0.85 -0.75 4.35 4.76 1ab8A1 LEU 996 HB2 0.00 -0.02 0.08 -0.04 1.64 1.66 1ab8A1 LEU 996 HB3 -0.02 0.01 -0.19 -0.04 1.64 1.41 1ab8A1 LEU 996 HG 0.06 -0.01 -0.18 -0.04 1.64 1.47 1ab8A1 LEU 996 HD13 -0.23 -0.01 -0.19 -0.04 0.93 0.47 1ab8A1 LEU 996 HD23 0.04 0.01 -0.37 -0.04 0.89 0.54 1ab8A1 ARG 997 H 0.04 0.91 0.31 -0.55 8.46 9.16 1ab8A1 ARG 997 HA 0.03 0.26 0.89 -0.75 4.34 4.77 1ab8A1 ARG 997 HB2 0.04 -0.13 -0.16 -0.04 1.90 1.61 1ab8A1 ARG 997 HB3 0.05 -0.05 0.15 -0.04 1.80 1.91 1ab8A1 ARG 997 HG2 0.06 0.12 -0.14 -0.04 1.67 1.67 1ab8A1 ARG 997 HG3 0.04 -0.11 -0.47 -0.04 1.67 1.09 1ab8A1 ARG 997 HD2 0.05 -0.19 -0.02 -0.04 3.22 3.02 1ab8A1 ARG 997 HD3 0.05 0.70 0.05 -0.04 3.22 3.99 1ab8A1 VAL 998 H 0.03 0.44 0.20 -0.55 8.24 8.36 1ab8A1 VAL 998 HA 0.05 0.19 0.98 -0.75 4.13 4.61 1ab8A1 VAL 998 HB 0.02 0.03 0.08 -0.04 2.12 2.21 1ab8A1 VAL 998 HG13 -0.01 -0.03 -0.23 -0.04 0.97 0.67 1ab8A1 VAL 998 HG23 -0.03 -0.02 -0.12 -0.04 0.95 0.74 1ab8A1 GLY 999 H 0.09 0.36 0.25 -0.55 8.43 8.59 1ab8A1 GLY 999 HA2 0.07 0.24 0.84 -0.51 4.01 4.65 1ab8A1 GLY 999 HA3 0.09 0.01 0.28 -0.51 4.01 3.88 1ab8A1 ILE 1000 H 0.03 0.63 0.28 -0.55 8.25 8.64 1ab8A1 ILE 1000 HA 0.02 0.34 1.22 -0.75 4.18 5.00 1ab8A1 ILE 1000 HB -0.05 0.02 0.01 -0.04 1.89 1.82 1ab8A1 ILE 1000 HG12 -0.04 0.02 -0.18 -0.04 1.49 1.25 1ab8A1 ILE 1000 HG13 -0.03 -0.04 -0.31 -0.04 1.21 0.79 1ab8A1 ILE 1000 HG23 -0.08 -0.02 -0.16 -0.04 0.93 0.63 1ab8A1 ILE 1000 HD13 -0.12 0.00 -0.27 -0.04 0.88 0.46 1ab8A1 ASN 1001 H 0.00 0.55 0.36 -0.55 8.53 8.90 1ab8A1 ASN 1001 HA 0.04 -0.04 0.57 -0.75 4.76 4.58 1ab8A1 ASN 1001 HB2 0.02 0.10 -0.16 -0.04 2.88 2.80 1ab8A1 ASN 1001 HB3 0.02 0.08 0.06 -0.04 2.79 2.91 1ab8A1 ASN 1001 HD21 -0.06 -0.04 0.05 -0.04 7.03 6.93 1ab8A1 ASN 1001 HD22 -0.01 0.18 0.09 -0.04 7.74 7.95 1ab8A1 HIS 1002 H 0.09 0.12 0.24 -0.55 8.41 8.31 1ab8A1 HIS 1002 HA -0.07 0.44 1.13 -0.75 4.63 5.38 1ab8A1 HIS 1002 HB2 -0.14 0.00 -0.09 -0.04 3.26 3.00 1ab8A1 HIS 1002 HB3 -0.18 -0.03 -0.06 -0.04 3.20 2.88 1ab8A1 HIS 1002 HD2 -0.20 0.01 -0.13 -0.04 6.97 6.61 1ab8A1 HIS 1002 HE1 -0.10 -0.08 -0.27 -0.04 7.75 7.26 1ab8A1 GLY 1003 H 0.02 0.32 0.29 -0.55 8.43 8.51 1ab8A1 GLY 1003 HA2 -0.14 0.02 0.37 -0.51 4.01 3.76 1ab8A1 GLY 1003 HA3 -0.14 0.16 0.72 -0.51 4.01 4.24 1ab8A1 PRO 1004 HA 0.07 0.18 0.74 -0.51 4.44 4.91 1ab8A1 PRO 1004 HB2 0.02 -0.02 0.07 -0.04 2.28 2.31 1ab8A1 PRO 1004 HB3 0.03 0.11 0.17 -0.04 2.02 2.30 1ab8A1 PRO 1004 HG2 0.00 0.08 0.14 -0.04 2.03 2.21 1ab8A1 PRO 1004 HG3 0.02 0.02 0.16 -0.04 2.03 2.19 1ab8A1 PRO 1004 HD2 -0.03 0.08 0.28 -0.04 3.68 3.97 1ab8A1 PRO 1004 HD3 -0.05 0.12 0.32 -0.04 3.65 4.00 1ab8A1 VAL 1005 H 0.11 0.79 0.43 -0.55 8.24 9.03 1ab8A1 VAL 1005 HA 0.08 0.09 0.91 -0.75 4.13 4.46 1ab8A1 VAL 1005 HB 0.09 0.01 -0.13 -0.04 2.12 2.05 1ab8A1 VAL 1005 HG13 0.07 -0.02 -0.30 -0.04 0.97 0.68 1ab8A1 VAL 1005 HG23 0.03 0.01 -0.32 -0.04 0.95 0.62 1ab8A1 ILE 1006 H 0.15 0.54 0.24 -0.55 8.25 8.64 1ab8A1 ILE 1006 HA 0.17 0.28 1.19 -0.75 4.18 5.07 1ab8A1 ILE 1006 HB 0.18 -0.12 0.13 -0.04 1.89 2.04 1ab8A1 ILE 1006 HG12 0.08 0.07 -0.03 -0.04 1.49 1.57 1ab8A1 ILE 1006 HG13 0.09 -0.12 -0.19 -0.04 1.21 0.94 1ab8A1 ILE 1006 HG23 0.13 0.05 -0.10 -0.04 0.93 0.96 1ab8A1 ILE 1006 HD13 -0.00 -0.00 -0.06 -0.04 0.88 0.77 1ab8A1 ALA 1007 H 0.29 0.24 0.14 -0.55 8.40 8.53 1ab8A1 ALA 1007 HA -0.10 0.26 0.82 -0.75 4.34 4.57 1ab8A1 ALA 1007 HB3 0.12 -0.01 0.09 -0.04 1.41 1.56 1ab8A1 GLY 1008 H -0.22 0.23 0.22 -0.55 8.43 8.11 1ab8A1 GLY 1008 HA2 0.22 0.06 0.37 -0.51 4.01 4.15 1ab8A1 GLY 1008 HA3 0.21 0.11 0.36 -0.51 4.01 4.17 1ab8A1 VAL 1009 H 0.30 0.44 0.17 -0.55 8.24 8.60 1ab8A1 VAL 1009 HA 0.25 0.27 0.72 -0.75 4.13 4.61 1ab8A1 VAL 1009 HB 0.21 -0.03 0.08 -0.04 2.12 2.34 1ab8A1 VAL 1009 HG13 0.13 0.01 -0.32 -0.04 0.97 0.74 1ab8A1 VAL 1009 HG23 0.30 -0.02 -0.16 -0.04 0.95 1.03 1ab8A1 ILE 1010 H 0.23 0.54 0.27 -0.55 8.25 8.74 1ab8A1 ILE 1010 HA 0.06 0.15 0.95 -0.75 4.18 4.59 1ab8A1 ILE 1010 HB 0.35 0.07 0.09 -0.04 1.89 2.37 1ab8A1 ILE 1010 HG12 -0.38 -0.04 -0.07 -0.04 1.49 0.96 1ab8A1 ILE 1010 HG13 -0.14 0.01 -0.03 -0.04 1.21 1.01 1ab8A1 ILE 1010 HG23 0.06 -0.03 -0.12 -0.04 0.93 0.79 1ab8A1 ILE 1010 HD13 -0.01 0.02 -0.52 -0.04 0.88 0.32 1ab8A1 GLY 1011 H 0.03 0.07 0.08 -0.55 8.43 8.07 1ab8A1 GLY 1011 HA2 0.03 -0.12 0.39 -0.51 4.01 3.81 1ab8A1 GLY 1011 HA3 0.05 0.28 0.54 -0.51 4.01 4.37 1ab8A1 ALA 1012 H 0.02 0.03 0.13 -0.55 8.40 8.04 1ab8A1 ALA 1012 HA 0.02 0.10 0.48 -0.75 4.34 4.19 1ab8A1 ALA 1012 HB3 0.01 -0.02 0.09 -0.04 1.41 1.45 1ab8A1 GLN 1013 H 0.02 -0.01 0.04 -0.55 8.47 7.98 1ab8A1 GLN 1013 HA 0.02 0.08 0.62 -0.75 4.36 4.32 1ab8A1 GLN 1013 HB2 0.02 -0.02 0.05 -0.04 2.15 2.16 1ab8A1 GLN 1013 HB3 0.02 0.03 0.00 -0.04 2.02 2.03 1ab8A1 GLN 1013 HG2 0.01 -0.06 0.03 -0.04 2.40 2.34 1ab8A1 GLN 1013 HG3 0.01 0.02 0.02 -0.04 2.39 2.40 1ab8A1 GLN 1013 HE21 0.01 0.04 -0.08 -0.04 6.97 6.90 1ab8A1 GLN 1013 HE22 0.01 -0.10 -0.18 -0.04 7.69 7.39 1ab8A1 LYS 1014 H 0.02 0.05 0.10 -0.55 8.42 8.04 1ab8A1 LYS 1014 HA 0.02 0.02 0.33 -0.75 4.32 3.93 1ab8A1 LYS 1014 HB2 0.02 -0.01 -0.18 -0.04 1.87 1.66 1ab8A1 LYS 1014 HB3 0.02 0.04 0.14 -0.04 1.79 1.96 1ab8A1 LYS 1014 HG2 0.01 0.01 0.03 -0.04 1.46 1.47 1ab8A1 LYS 1014 HG3 0.01 -0.00 0.08 -0.04 1.46 1.51 1ab8A1 LYS 1014 HD2 0.02 -0.08 -0.11 -0.04 1.69 1.47 1ab8A1 LYS 1014 HD3 0.01 0.01 -0.05 -0.04 1.68 1.62 1ab8A1 LYS 1014 HE2 0.01 0.00 0.01 -0.04 2.99 2.98 1ab8A1 LYS 1014 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 1ab8A1 PRO 1015 HA 0.07 0.29 0.37 -0.51 4.44 4.66 1ab8A1 PRO 1015 HB2 0.05 -0.13 -0.06 -0.04 2.28 2.10 1ab8A1 PRO 1015 HB3 0.06 0.02 -0.07 -0.04 2.02 1.99 1ab8A1 PRO 1015 HG2 0.03 -0.10 0.03 -0.04 2.03 1.94 1ab8A1 PRO 1015 HG3 0.04 0.31 -0.03 -0.04 2.03 2.31 1ab8A1 PRO 1015 HD2 0.03 -0.01 0.07 -0.04 3.68 3.72 1ab8A1 PRO 1015 HD3 0.02 -0.02 -0.14 -0.04 3.65 3.47 1ab8A1 GLN 1016 H 0.12 0.42 0.32 -0.55 8.47 8.79 1ab8A1 GLN 1016 HA 0.10 0.10 0.86 -0.75 4.36 4.66 1ab8A1 GLN 1016 HB2 0.06 0.02 0.07 -0.04 2.15 2.26 1ab8A1 GLN 1016 HB3 0.06 0.11 -0.08 -0.04 2.02 2.07 1ab8A1 GLN 1016 HG2 0.10 0.12 0.12 -0.04 2.40 2.69 1ab8A1 GLN 1016 HG3 0.13 -0.09 0.10 -0.04 2.39 2.48 1ab8A1 GLN 1016 HE21 0.02 -0.08 -0.00 -0.04 6.97 6.87 1ab8A1 GLN 1016 HE22 0.04 0.13 0.00 -0.04 7.69 7.82 1ab8A1 TYR 1017 H 0.21 0.14 0.14 -0.55 8.29 8.22 1ab8A1 TYR 1017 HA 0.15 0.17 0.52 -0.75 4.56 4.65 1ab8A1 TYR 1017 HB2 0.06 -0.03 0.03 -0.04 3.06 3.08 1ab8A1 TYR 1017 HB3 0.01 0.04 0.12 -0.04 2.98 3.11 1ab8A1 TYR 1017 HD2 0.06 -0.01 -0.22 -0.04 7.15 6.94 1ab8A1 TYR 1017 HE2 0.05 -0.05 -0.13 -0.04 6.85 6.68 1ab8A1 ASP 1018 H -0.60 0.25 0.32 -0.55 8.40 7.82 1ab8A1 ASP 1018 HA -0.32 0.17 0.27 -0.75 4.63 3.99 1ab8A1 ASP 1018 HB2 -0.86 0.09 -0.11 -0.04 2.71 1.80 1ab8A1 ASP 1018 HB3 -1.56 -0.04 -0.10 -0.04 2.70 0.96 1ab8A1 ILE 1019 H -0.63 0.38 0.02 -0.55 8.25 7.47 1ab8A1 ILE 1019 HA -0.14 0.11 0.59 -0.75 4.18 3.98 1ab8A1 ILE 1019 HB -0.19 -0.02 0.06 -0.04 1.89 1.71 1ab8A1 ILE 1019 HG12 -0.15 -0.05 -0.56 -0.04 1.49 0.69 1ab8A1 ILE 1019 HG13 -0.11 0.01 -0.20 -0.04 1.21 0.87 1ab8A1 ILE 1019 HG23 -0.06 -0.01 -0.17 -0.04 0.93 0.64 1ab8A1 ILE 1019 HD13 -0.10 0.09 -0.01 -0.04 0.88 0.82 1ab8A1 TRP 1020 H 0.22 0.80 0.25 -0.55 7.97 8.70 1ab8A1 TRP 1020 HA -0.01 0.16 0.90 -0.75 4.62 4.92 1ab8A1 TRP 1020 HB2 -0.02 0.04 0.07 -0.04 3.23 3.27 1ab8A1 TRP 1020 HB3 -0.02 -0.05 0.12 -0.04 3.23 3.24 1ab8A1 TRP 1020 HD1 -0.08 0.23 -0.15 -0.04 7.22 7.18 1ab8A1 TRP 1020 HE1 -0.08 0.21 -0.15 -0.04 10.20 10.14 1ab8A1 TRP 1020 HE3 -0.02 -0.05 0.03 -0.04 7.59 7.51 1ab8A1 TRP 1020 HZ2 -0.02 0.08 -0.07 -0.04 7.44 7.39 1ab8A1 TRP 1020 HZ3 -0.01 -0.01 -0.02 -0.04 7.13 7.04 1ab8A1 TRP 1020 HH2 -0.01 0.01 -0.04 -0.04 7.19 7.11 1ab8A1 GLY 1021 H 0.24 0.25 0.19 -0.55 8.43 8.56 1ab8A1 GLY 1021 HA2 0.10 0.10 0.30 -0.51 4.01 4.00 1ab8A1 GLY 1021 HA3 0.10 0.23 1.06 -0.51 4.01 4.88 1ab8A1 ASN 1022 H 0.03 0.24 0.21 -0.55 8.53 8.47 1ab8A1 ASN 1022 HA 0.02 0.17 0.81 -0.75 4.76 5.00 1ab8A1 ASN 1022 HB2 0.01 0.03 0.14 -0.04 2.88 3.02 1ab8A1 ASN 1022 HB3 -0.00 0.05 0.03 -0.04 2.79 2.82 1ab8A1 ASN 1022 HD21 0.00 0.05 -0.00 -0.04 7.03 7.04 1ab8A1 ASN 1022 HD22 -0.00 -0.00 0.02 -0.04 7.74 7.72 1ab8A1 THR 1023 H 0.01 0.22 0.07 -0.55 8.28 8.04 1ab8A1 THR 1023 HA -0.02 0.10 0.34 -0.75 4.39 4.05 1ab8A1 THR 1023 HB -0.06 0.10 -0.24 -0.04 4.32 4.08 1ab8A1 THR 1023 HG23 -0.02 -0.06 0.03 -0.04 1.22 1.12 1ab8A1 VAL 1024 H 0.04 0.02 -0.65 -0.55 8.24 7.10 1ab8A1 VAL 1024 HA 0.13 0.14 0.27 -0.75 4.13 3.92 1ab8A1 VAL 1024 HB 0.06 -0.01 -0.25 -0.04 2.12 1.89 1ab8A1 VAL 1024 HG13 0.15 0.06 -0.24 -0.04 0.97 0.90 1ab8A1 VAL 1024 HG23 0.02 0.02 -0.31 -0.04 0.95 0.65 1ab8A1 ASN 1025 H 0.02 0.31 -0.16 -0.55 8.53 8.16 1ab8A1 ASN 1025 HA -0.10 0.07 0.40 -0.75 4.76 4.37 1ab8A1 ASN 1025 HB2 0.00 0.04 0.15 -0.04 2.88 3.03 1ab8A1 ASN 1025 HB3 -0.00 0.01 0.17 -0.04 2.79 2.92 1ab8A1 ASN 1025 HD21 -0.04 0.02 0.01 -0.04 7.03 6.98 1ab8A1 ASN 1025 HD22 -0.04 0.01 0.04 -0.04 7.74 7.72 1ab8A1 VAL 1026 H -0.00 0.33 -0.69 -0.55 8.24 7.33 1ab8A1 VAL 1026 HA -0.03 0.08 0.56 -0.75 4.13 3.98 1ab8A1 VAL 1026 HB -0.01 0.09 0.09 -0.04 2.12 2.24 1ab8A1 VAL 1026 HG13 -0.02 -0.01 -0.11 -0.04 0.97 0.79 1ab8A1 VAL 1026 HG23 -0.02 0.00 -0.02 -0.04 0.95 0.87 1ab8A1 ALA 1027 H 0.05 0.47 -0.09 -0.55 8.40 8.28 1ab8A1 ALA 1027 HA 0.08 -0.01 0.15 -0.75 4.34 3.80 1ab8A1 ALA 1027 HB3 0.24 0.07 0.10 -0.04 1.41 1.78 1ab8A1 SER 1028 H -0.12 0.69 -0.21 -0.55 8.46 8.27 1ab8A1 SER 1028 HA -0.67 -0.00 0.32 -0.75 4.49 3.39 1ab8A1 SER 1028 HB2 -1.44 -0.02 0.02 -0.04 3.95 2.47 1ab8A1 SER 1028 HB3 -0.39 0.07 0.08 -0.04 3.93 3.65 1ab8A1 ARG 1029 H -0.11 0.39 -0.30 -0.55 8.46 7.88 1ab8A1 ARG 1029 HA -0.07 -0.02 0.35 -0.75 4.34 3.85 1ab8A1 MET 1030 H -0.01 0.60 -0.36 -0.55 8.47 8.14 1ab8A1 MET 1030 HA 0.01 -0.02 0.20 -0.75 4.52 3.96 1ab8A1 MET 1030 HB2 0.04 0.17 0.09 -0.04 2.15 2.41 1ab8A1 MET 1030 HB3 0.04 0.01 -0.01 -0.04 2.03 2.02 1ab8A1 MET 1030 HG2 0.01 0.13 -0.09 -0.04 2.63 2.64 1ab8A1 MET 1030 HG3 0.01 -0.03 -0.06 -0.04 2.56 2.44 1ab8A1 MET 1030 HE3 -0.04 -0.03 -0.37 -0.04 2.10 1.63 1ab8A1 ASP 1031 H 0.02 0.36 -0.23 -0.55 8.40 8.00 1ab8A1 ASP 1031 HA 0.07 0.07 0.29 -0.75 4.63 4.30 1ab8A1 ASP 1031 HB2 0.14 0.03 0.30 -0.04 2.71 3.15 1ab8A1 ASP 1031 HB3 0.01 0.11 0.29 -0.04 2.70 3.06 1ab8A1 SER 1032 H -0.04 0.55 0.10 -0.55 8.46 8.52 1ab8A1 SER 1032 HA 0.01 0.00 0.37 -0.75 4.49 4.11 1ab8A1 SER 1032 HB2 -0.02 -0.04 0.08 -0.04 3.95 3.93 1ab8A1 SER 1032 HB3 -0.05 -0.07 0.09 -0.04 3.93 3.86 1ab8A1 THR 1033 H 0.01 0.38 -0.61 -0.55 8.28 7.51 1ab8A1 THR 1033 HA 0.03 0.12 0.89 -0.75 4.39 4.67 1ab8A1 THR 1033 HB 0.02 -0.08 0.15 -0.04 4.32 4.36 1ab8A1 THR 1033 HG23 -0.01 -0.01 -0.08 -0.04 1.22 1.08 1ab8A1 GLY 1034 H 0.05 0.49 -0.27 -0.55 8.43 8.16 1ab8A1 GLY 1034 HA2 0.17 0.00 0.53 -0.51 4.01 4.21 1ab8A1 GLY 1034 HA3 0.11 0.08 0.44 -0.51 4.01 4.13 1ab8A1 VAL 1035 H 0.12 0.21 0.14 -0.55 8.24 8.17 1ab8A1 VAL 1035 HA 0.03 0.13 0.86 -0.75 4.13 4.40 1ab8A1 VAL 1035 HB -0.32 -0.04 0.05 -0.04 2.12 1.77 1ab8A1 VAL 1035 HG13 -0.12 0.06 -0.05 -0.04 0.97 0.81 1ab8A1 VAL 1035 HG23 0.20 0.01 -0.14 -0.04 0.95 0.97 1ab8A1 LEU 1036 H 0.00 0.11 0.10 -0.55 8.37 8.04 1ab8A1 LEU 1036 HA 0.02 0.02 0.26 -0.75 4.35 3.90 1ab8A1 LEU 1036 HB2 0.00 -0.00 0.13 -0.04 1.64 1.73 1ab8A1 LEU 1036 HB3 0.00 0.04 -0.07 -0.04 1.64 1.57 1ab8A1 LEU 1036 HG 0.04 0.01 0.01 -0.04 1.64 1.65 1ab8A1 LEU 1036 HD13 0.05 -0.04 -0.06 -0.04 0.93 0.84 1ab8A1 LEU 1036 HD23 0.04 0.00 -0.00 -0.04 0.89 0.89 1ab8A1 ASP 1037 H 0.01 0.27 0.13 -0.55 8.40 8.26 1ab8A1 ASP 1037 HA -0.00 -0.00 0.48 -0.75 4.63 4.35 1ab8A1 ASP 1037 HB2 -0.01 -0.12 -0.25 -0.04 2.71 2.29 1ab8A1 ASP 1037 HB3 -0.04 0.11 0.04 -0.04 2.70 2.77 1ab8A1 LYS 1038 H -0.05 0.42 -0.35 -0.55 8.42 7.89 1ab8A1 LYS 1038 HA -0.04 0.16 0.97 -0.75 4.32 4.66 1ab8A1 LYS 1038 HB2 -0.32 0.09 -0.01 -0.04 1.87 1.58 1ab8A1 LYS 1038 HB3 -0.41 -0.05 -0.01 -0.04 1.79 1.28 1ab8A1 LYS 1038 HG2 -0.25 0.02 -0.01 -0.04 1.46 1.18 1ab8A1 LYS 1038 HG3 -0.23 0.07 -0.24 -0.04 1.46 1.02 1ab8A1 LYS 1038 HD2 -0.73 -0.04 -0.05 -0.04 1.69 0.83 1ab8A1 LYS 1038 HD3 -1.66 -0.01 -0.02 -0.04 1.68 -0.04 1ab8A1 LYS 1038 HE2 -0.24 0.01 -0.01 -0.04 2.99 2.70 1ab8A1 LYS 1038 HE3 -0.22 -0.01 -0.03 -0.04 2.99 2.69 1ab8A1 ILE 1039 H 0.08 0.26 0.15 -0.55 8.25 8.19 1ab8A1 ILE 1039 HA 0.07 0.21 0.92 -0.75 4.18 4.62 1ab8A1 ILE 1039 HB 0.09 -0.05 0.20 -0.04 1.89 2.09 1ab8A1 ILE 1039 HG12 0.01 -0.03 -0.12 -0.04 1.49 1.31 1ab8A1 ILE 1039 HG13 0.11 0.04 -0.13 -0.04 1.21 1.20 1ab8A1 ILE 1039 HG23 -0.01 -0.02 -0.24 -0.04 0.93 0.62 1ab8A1 ILE 1039 HD13 -0.17 -0.01 -0.08 -0.04 0.88 0.58 1ab8A1 GLN 1040 H 0.15 0.67 0.30 -0.55 8.47 9.04 1ab8A1 GLN 1040 HA 0.23 0.15 0.83 -0.75 4.36 4.82 1ab8A1 GLN 1040 HB2 0.29 -0.04 0.16 -0.04 2.15 2.52 1ab8A1 GLN 1040 HB3 0.09 0.08 0.17 -0.04 2.02 2.32 1ab8A1 GLN 1040 HG2 -0.06 -0.08 -0.04 -0.04 2.40 2.18 1ab8A1 GLN 1040 HG3 -0.25 0.01 0.07 -0.04 2.39 2.18 1ab8A1 GLN 1040 HE21 0.02 0.01 -0.28 -0.04 6.97 6.68 1ab8A1 GLN 1040 HE22 0.05 0.29 0.09 -0.04 7.69 8.08 1ab8A1 VAL 1041 H -0.03 0.34 0.21 -0.55 8.24 8.21 1ab8A1 VAL 1041 HA 0.00 0.28 0.85 -0.75 4.13 4.51 1ab8A1 VAL 1041 HB -0.01 0.01 -0.30 -0.04 2.12 1.79 1ab8A1 VAL 1041 HG13 -0.01 0.03 -0.14 -0.04 0.97 0.81 1ab8A1 VAL 1041 HG23 -0.03 -0.00 -0.11 -0.04 0.95 0.76 1ab8A1 THR 1042 H -0.00 0.21 0.20 -0.55 8.28 8.14 1ab8A1 THR 1042 HA -0.03 0.17 0.52 -0.75 4.39 4.29 1ab8A1 THR 1042 HB -0.02 -0.05 0.12 -0.04 4.32 4.34 1ab8A1 THR 1042 HG23 -0.02 0.06 0.06 -0.04 1.22 1.29 1ab8A1 GLU 1043 H -0.02 0.19 0.19 -0.55 8.60 8.41 1ab8A1 GLU 1043 HA -0.01 0.15 0.35 -0.75 4.29 4.02 1ab8A1 GLU 1043 HB2 -0.02 0.08 0.19 -0.04 2.09 2.29 1ab8A1 GLU 1043 HB3 -0.01 -0.08 0.19 -0.04 1.99 2.04 1ab8A1 GLU 1043 HG2 -0.00 0.02 0.02 -0.04 2.34 2.34 1ab8A1 GLU 1043 HG3 0.01 -0.01 -0.19 -0.04 2.34 2.11 1ab8A1 GLU 1044 H 0.01 0.05 -0.19 -0.55 8.60 7.92 1ab8A1 GLU 1044 HA 0.04 0.09 0.35 -0.75 4.29 4.02 1ab8A1 GLU 1044 HB2 0.01 0.04 0.11 -0.04 2.09 2.21 1ab8A1 GLU 1044 HB3 0.02 -0.07 0.11 -0.04 1.99 2.02 1ab8A1 GLU 1044 HG2 0.28 -0.00 -0.30 -0.04 2.34 2.28 1ab8A1 GLU 1044 HG3 0.07 0.03 0.01 -0.04 2.34 2.40 1ab8A1 THR 1045 H 0.08 0.11 -0.07 -0.55 8.28 7.84 1ab8A1 THR 1045 HA -0.07 0.02 0.39 -0.75 4.39 3.97 1ab8A1 THR 1045 HB 0.01 0.13 -0.01 -0.04 4.32 4.40 1ab8A1 THR 1045 HG23 -0.15 0.00 -0.06 -0.04 1.22 0.97 1ab8A1 SER 1046 H 0.00 0.58 -0.35 -0.55 8.46 8.14 1ab8A1 SER 1046 HA -0.01 0.02 0.28 -0.75 4.49 4.03 1ab8A1 SER 1046 HB2 -0.01 0.07 -0.12 -0.04 3.95 3.85 1ab8A1 SER 1046 HB3 0.00 0.13 0.07 -0.04 3.93 4.09 1ab8A1 LEU 1047 H 0.01 0.40 -0.22 -0.55 8.37 8.01 1ab8A1 LEU 1047 HA 0.03 0.06 0.40 -0.75 4.35 4.09 1ab8A1 LEU 1047 HB2 0.04 0.09 0.17 -0.04 1.64 1.90 1ab8A1 LEU 1047 HB3 0.04 -0.03 0.04 -0.04 1.64 1.65 1ab8A1 LEU 1047 HG 0.02 0.28 0.15 -0.04 1.64 2.05 1ab8A1 LEU 1047 HD13 0.03 -0.03 0.02 -0.04 0.93 0.91 1ab8A1 LEU 1047 HD23 0.02 -0.01 0.00 -0.04 0.89 0.86 1ab8A1 ILE 1048 H -0.03 0.31 -0.05 -0.55 8.25 7.93 1ab8A1 ILE 1048 HA 0.10 0.03 0.36 -0.75 4.18 3.91 1ab8A1 ILE 1048 HB -0.29 0.10 0.12 -0.04 1.89 1.78 1ab8A1 ILE 1048 HG12 -0.86 -0.04 0.01 -0.04 1.49 0.56 1ab8A1 ILE 1048 HG13 0.09 0.00 0.04 -0.04 1.21 1.30 1ab8A1 ILE 1048 HG23 -0.15 -0.02 -0.11 -0.04 0.93 0.62 1ab8A1 ILE 1048 HD13 -0.11 -0.01 0.01 -0.04 0.88 0.73 1ab8A1 LEU 1049 H -0.04 0.45 -0.44 -0.55 8.37 7.79 1ab8A1 LEU 1049 HA 0.05 -0.00 0.42 -0.75 4.35 4.06 1ab8A1 LEU 1049 HB2 -0.01 0.22 0.13 -0.04 1.64 1.94 1ab8A1 LEU 1049 HB3 0.03 -0.06 0.00 -0.04 1.64 1.58 1ab8A1 LEU 1049 HG -0.17 0.07 -0.05 -0.04 1.64 1.45 1ab8A1 LEU 1049 HD13 -0.16 -0.03 -0.16 -0.04 0.93 0.54 1ab8A1 LEU 1049 HD23 -0.56 0.00 -0.11 -0.04 0.89 0.19 1ab8A1 GLN 1050 H 0.07 0.46 -0.09 -0.55 8.47 8.35 1ab8A1 GLN 1050 HA 0.10 0.11 0.38 -0.75 4.36 4.19 1ab8A1 GLN 1050 HB2 0.05 0.12 0.20 -0.04 2.15 2.47 1ab8A1 GLN 1050 HB3 0.05 -0.06 0.02 -0.04 2.02 1.99 1ab8A1 GLN 1050 HG2 0.06 0.08 0.08 -0.04 2.40 2.59 1ab8A1 GLN 1050 HG3 0.05 0.27 0.11 -0.04 2.39 2.79 1ab8A1 GLN 1050 HE21 0.03 -0.04 -0.03 -0.04 6.97 6.89 1ab8A1 GLN 1050 HE22 0.03 -0.01 -0.19 -0.04 7.69 7.48 1ab8A1 THR 1051 H 0.08 0.45 -0.21 -0.55 8.28 8.05 1ab8A1 THR 1051 HA 0.05 0.01 0.36 -0.75 4.39 4.05 1ab8A1 THR 1051 HB 0.11 0.24 0.12 -0.04 4.32 4.75 1ab8A1 THR 1051 HG23 0.05 -0.03 -0.01 -0.04 1.22 1.18 1ab8A1 LEU 1052 H 0.13 0.22 -0.61 -0.55 8.37 7.56 1ab8A1 LEU 1052 HA 0.08 0.07 0.69 -0.75 4.35 4.44 1ab8A1 LEU 1052 HB2 0.39 0.09 0.15 -0.04 1.64 2.23 1ab8A1 LEU 1052 HB3 0.23 -0.08 0.06 -0.04 1.64 1.81 1ab8A1 LEU 1052 HG 0.13 0.25 0.02 -0.04 1.64 2.00 1ab8A1 LEU 1052 HD13 0.08 -0.02 -0.02 -0.04 0.93 0.92 1ab8A1 LEU 1052 HD23 0.12 -0.04 -0.15 -0.04 0.89 0.78 1ab8A1 GLY 1053 H 0.11 0.31 0.10 -0.55 8.43 8.40 1ab8A1 GLY 1053 HA2 -0.03 0.04 0.22 -0.51 4.01 3.73 1ab8A1 GLY 1053 HA3 -0.14 0.13 0.87 -0.51 4.01 4.36 1ab8A1 TYR 1054 H 0.23 0.40 0.12 -0.55 8.29 8.49 1ab8A1 TYR 1054 HA 0.06 0.10 0.52 -0.75 4.56 4.48 1ab8A1 TYR 1054 HB2 0.03 -0.09 -0.06 -0.04 3.06 2.90 1ab8A1 TYR 1054 HB3 0.06 0.00 -0.06 -0.04 2.98 2.94 1ab8A1 TYR 1054 HD2 0.07 0.20 0.06 -0.04 7.15 7.44 1ab8A1 TYR 1054 HE2 0.05 -0.02 -0.05 -0.04 6.85 6.79 1ab8A1 THR 1055 H 0.09 0.13 0.21 -0.55 8.28 8.16 1ab8A1 THR 1055 HA 0.06 0.04 0.43 -0.75 4.39 4.17 1ab8A1 THR 1055 HB 0.08 -0.19 0.14 -0.04 4.32 4.31 1ab8A1 THR 1055 HG23 0.05 0.03 -0.15 -0.04 1.22 1.12 1ab8A1 CYS 1056 H 0.07 0.08 0.14 -0.55 8.50 8.24 1ab8A1 CYS 1056 HA 0.10 0.32 0.73 -0.75 4.58 4.97 1ab8A1 CYS 1056 HB2 0.05 -0.04 0.08 -0.04 2.97 3.02 1ab8A1 CYS 1056 HB3 0.05 0.01 0.02 -0.04 2.97 3.01 1ab8A1 THR 1057 H 0.11 0.46 0.03 -0.55 8.28 8.34 1ab8A1 THR 1057 HA 0.05 0.01 -0.36 -0.75 4.39 3.34 1ab8A1 THR 1057 HB 0.19 0.00 0.09 -0.04 4.32 4.56 1ab8A1 THR 1057 HG23 0.09 -0.02 0.04 -0.04 1.22 1.29 1ab8A1 CYS 1058 H 0.05 0.28 -0.15 -0.55 8.50 8.13 1ab8A1 CYS 1058 HA -0.12 0.12 0.35 -0.75 4.58 4.17 1ab8A1 CYS 1058 HB2 -0.00 -0.04 -0.34 -0.04 2.97 2.54 1ab8A1 CYS 1058 HB3 -0.03 -0.04 0.06 -0.04 2.97 2.92 1ab8A1 PHE 1074 HA 0.03 0.28 0.45 -0.75 4.62 4.62 1ab8A1 PHE 1074 HB2 0.03 -0.13 0.36 -0.04 3.15 3.37 1ab8A1 PHE 1074 HB3 0.04 0.08 0.03 -0.04 3.06 3.16 1ab8A1 PHE 1074 HD2 0.02 0.05 -0.01 -0.04 7.28 7.30 1ab8A1 PHE 1074 HE2 0.02 0.00 -0.04 -0.04 7.38 7.32 1ab8A1 PHE 1074 HZ 0.02 0.05 -0.07 -0.04 7.32 7.28 1ab8A1 VAL 1075 H 0.17 0.29 0.21 -0.55 8.24 8.36 1ab8A1 VAL 1075 HA 0.14 0.23 0.57 -0.75 4.13 4.32 1ab8A1 VAL 1075 HB 0.06 -0.05 0.03 -0.04 2.12 2.11 1ab8A1 VAL 1075 HG13 0.13 0.02 -0.04 -0.04 0.97 1.04 1ab8A1 VAL 1075 HG23 -0.02 -0.00 -0.08 -0.04 0.95 0.81 1ab8A1 ASN 1076 H 0.25 0.24 0.08 -0.55 8.53 8.55 1ab8A1 ASN 1076 HA 0.24 0.07 0.24 -0.75 4.76 4.55