============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 13 0.840 9.465 -19.427 -7.989 -99.200 -91.000 TYR 38 0.840 20.390 -26.707 -34.488 -99.200 -91.000 HIS 113 0.900 5.197 -25.200 -25.016 -99.200 -91.000 HIS 137 0.900 6.894 -21.496 6.881 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gm1A1 PRO 869 HA 0.02 -0.06 0.13 -0.51 4.44 4.02 3gm1A1 PRO 869 HB2 0.02 0.03 0.04 -0.04 2.28 2.32 3gm1A1 PRO 869 HB3 0.01 -0.02 0.05 -0.04 2.02 2.02 3gm1A1 PRO 869 HG2 0.01 0.01 -0.12 -0.04 2.03 1.89 3gm1A1 PRO 869 HG3 0.01 -0.01 -0.02 -0.04 2.03 1.96 3gm1A1 PRO 869 HD2 0.01 -0.02 -0.02 -0.04 3.68 3.60 3gm1A1 PRO 869 HD3 0.01 -0.01 0.00 -0.04 3.65 3.61 3gm1A1 THR 870 H 0.03 0.12 0.08 -0.55 8.28 7.97 3gm1A1 THR 870 HA 0.03 0.21 1.04 -0.75 4.39 4.91 3gm1A1 THR 870 HB 0.07 -0.00 0.07 -0.04 4.32 4.41 3gm1A1 THR 870 HG23 0.05 -0.01 -0.07 -0.04 1.22 1.15 3gm1A1 ALA 871 H 0.02 0.09 0.11 -0.55 8.40 8.07 3gm1A1 ALA 871 HA 0.00 0.05 0.41 -0.75 4.34 4.04 3gm1A1 ALA 871 HB3 0.00 0.01 0.01 -0.04 1.41 1.39 3gm1A1 ASN 872 H -0.01 0.16 0.11 -0.55 8.53 8.24 3gm1A1 ASN 872 HA -0.04 0.16 0.92 -0.75 4.76 5.04 3gm1A1 ASN 872 HB2 -0.01 -0.02 0.24 -0.04 2.88 3.04 3gm1A1 ASN 872 HB3 -0.02 0.01 0.10 -0.04 2.79 2.84 3gm1A1 ASN 872 HD21 0.00 -0.01 -0.01 -0.04 7.03 6.97 3gm1A1 ASN 872 HD22 -0.01 -0.01 0.04 -0.04 7.74 7.72 3gm1A1 LEU 873 H -0.09 0.24 0.03 -0.55 8.37 7.99 3gm1A1 LEU 873 HA -0.03 0.26 0.88 -0.75 4.35 4.70 3gm1A1 LEU 873 HB2 -0.07 -0.04 -0.15 -0.04 1.64 1.34 3gm1A1 LEU 873 HB3 -0.02 0.09 0.11 -0.04 1.64 1.79 3gm1A1 LEU 873 HG -0.03 -0.07 -0.37 -0.04 1.64 1.12 3gm1A1 LEU 873 HD13 -0.01 -0.01 -0.07 -0.04 0.93 0.80 3gm1A1 LEU 873 HD23 -0.02 0.08 -0.35 -0.04 0.89 0.56 3gm1A1 ASP 874 H -0.00 0.68 0.05 -0.55 8.40 8.58 3gm1A1 ASP 874 HA -0.05 -0.08 0.56 -0.75 4.63 4.30 3gm1A1 ASP 874 HB2 0.00 0.31 -0.20 -0.04 2.71 2.78 3gm1A1 ASP 874 HB3 0.01 0.04 0.09 -0.04 2.70 2.80 3gm1A1 ARG 875 H -0.13 0.20 0.23 -0.55 8.46 8.21 3gm1A1 ARG 875 HA -0.17 0.12 0.47 -0.75 4.34 4.01 3gm1A1 ARG 875 HB2 -0.26 0.02 0.07 -0.04 1.90 1.69 3gm1A1 ARG 875 HB3 -0.53 -0.00 0.06 -0.04 1.80 1.29 3gm1A1 ARG 875 HG2 -0.37 0.26 0.06 -0.04 1.67 1.58 3gm1A1 ARG 875 HG3 -1.09 0.03 0.02 -0.04 1.67 0.59 3gm1A1 ARG 875 HD2 -0.92 -0.07 -0.02 -0.04 3.22 2.17 3gm1A1 ARG 875 HD3 -0.31 -0.02 -0.36 -0.04 3.22 2.49 3gm1A1 THR 876 H -0.05 0.04 -0.04 -0.55 8.28 7.68 3gm1A1 THR 876 HA -0.00 0.07 0.39 -0.75 4.39 4.09 3gm1A1 THR 876 HB -0.01 0.07 -0.00 -0.04 4.32 4.33 3gm1A1 THR 876 HG23 -0.02 -0.01 0.06 -0.04 1.22 1.21 3gm1A1 ASP 877 H -0.02 0.13 -0.41 -0.55 8.40 7.56 3gm1A1 ASP 877 HA 0.00 0.23 0.86 -0.75 4.63 4.98 3gm1A1 ASP 877 HB2 -0.03 0.01 0.02 -0.04 2.71 2.67 3gm1A1 ASP 877 HB3 -0.01 0.02 0.18 -0.04 2.70 2.84 3gm1A1 ASP 878 H 0.01 0.74 -0.23 -0.55 8.40 8.38 3gm1A1 ASP 878 HA 0.03 0.15 0.74 -0.75 4.63 4.79 3gm1A1 ASP 878 HB2 -0.03 0.12 0.12 -0.04 2.71 2.88 3gm1A1 ASP 878 HB3 0.07 -0.01 0.27 -0.04 2.70 2.99 3gm1A1 LEU 879 H 0.03 0.39 0.08 -0.55 8.37 8.33 3gm1A1 LEU 879 HA 0.04 0.08 0.46 -0.75 4.35 4.18 3gm1A1 LEU 879 HB2 0.02 0.06 0.11 -0.04 1.64 1.80 3gm1A1 LEU 879 HB3 0.02 0.01 -0.00 -0.04 1.64 1.63 3gm1A1 LEU 879 HG 0.02 0.06 -0.05 -0.04 1.64 1.62 3gm1A1 LEU 879 HD13 0.01 0.02 0.01 -0.04 0.93 0.93 3gm1A1 LEU 879 HD23 0.02 -0.00 -0.02 -0.04 0.89 0.85 3gm1A1 VAL 880 H 0.05 0.15 -0.12 -0.55 8.24 7.77 3gm1A1 VAL 880 HA 0.02 0.12 0.47 -0.75 4.13 3.99 3gm1A1 VAL 880 HB 0.06 -0.06 0.05 -0.04 2.12 2.13 3gm1A1 VAL 880 HG13 0.04 0.02 -0.16 -0.04 0.97 0.82 3gm1A1 VAL 880 HG23 0.02 0.03 -0.09 -0.04 0.95 0.88 3gm1A1 TYR 881 H 0.17 0.08 -0.21 -0.55 8.29 7.78 3gm1A1 TYR 881 HA -0.00 0.02 0.29 -0.75 4.56 4.12 3gm1A1 TYR 881 HB2 0.00 -0.03 0.09 -0.04 3.06 3.09 3gm1A1 TYR 881 HB3 0.00 0.23 0.14 -0.04 2.98 3.31 3gm1A1 TYR 881 HD2 0.00 0.04 -0.08 -0.04 7.15 7.08 3gm1A1 TYR 881 HE2 -0.00 0.01 -0.03 -0.04 6.85 6.79 3gm1A1 LEU 882 H 0.12 0.44 -0.26 -0.55 8.37 8.12 3gm1A1 LEU 882 HA -0.08 0.03 0.52 -0.75 4.35 4.06 3gm1A1 LEU 882 HB2 0.05 0.05 0.14 -0.04 1.64 1.84 3gm1A1 LEU 882 HB3 0.02 -0.03 0.01 -0.04 1.64 1.60 3gm1A1 LEU 882 HG 0.23 -0.00 -0.02 -0.04 1.64 1.81 3gm1A1 LEU 882 HD13 0.07 0.01 -0.09 -0.04 0.93 0.88 3gm1A1 LEU 882 HD23 0.07 -0.02 -0.01 -0.04 0.89 0.89 3gm1A1 ASN 883 H -0.00 0.63 0.00 -0.55 8.53 8.62 3gm1A1 ASN 883 HA -0.03 -0.04 0.48 -0.75 4.76 4.42 3gm1A1 ASN 883 HB2 -0.01 0.15 0.19 -0.04 2.88 3.16 3gm1A1 ASN 883 HB3 -0.01 -0.04 0.10 -0.04 2.79 2.79 3gm1A1 ASN 883 HD21 0.01 -0.05 -0.11 -0.04 7.03 6.83 3gm1A1 ASN 883 HD22 0.00 -0.03 -0.15 -0.04 7.74 7.52 3gm1A1 VAL 884 H -0.08 0.43 -0.47 -0.55 8.24 7.57 3gm1A1 VAL 884 HA -0.06 0.05 0.55 -0.75 4.13 3.91 3gm1A1 VAL 884 HB -0.14 0.11 0.11 -0.04 2.12 2.16 3gm1A1 VAL 884 HG13 -0.10 -0.02 -0.17 -0.04 0.97 0.64 3gm1A1 VAL 884 HG23 -0.03 0.00 -0.06 -0.04 0.95 0.83 3gm1A1 MET 885 H -0.24 0.49 0.03 -0.55 8.47 8.21 3gm1A1 MET 885 HA -0.14 -0.01 0.38 -0.75 4.52 4.00 3gm1A1 MET 885 HB2 -0.15 0.13 0.22 -0.04 2.15 2.31 3gm1A1 MET 885 HB3 -0.11 -0.05 0.02 -0.04 2.03 1.84 3gm1A1 MET 885 HG2 -0.35 -0.06 0.07 -0.04 2.63 2.25 3gm1A1 MET 885 HG3 -0.61 0.22 0.14 -0.04 2.56 2.26 3gm1A1 MET 885 HE3 -0.06 -0.01 -0.00 -0.04 2.10 1.99 3gm1A1 GLU 886 H -0.07 0.69 -0.05 -0.55 8.60 8.61 3gm1A1 GLU 886 HA -0.03 -0.00 0.41 -0.75 4.29 3.91 3gm1A1 GLU 886 HB2 -0.03 0.08 0.14 -0.04 2.09 2.24 3gm1A1 GLU 886 HB3 -0.02 -0.04 0.03 -0.04 1.99 1.92 3gm1A1 GLU 886 HG2 -0.02 -0.04 0.02 -0.04 2.34 2.26 3gm1A1 GLU 886 HG3 -0.03 0.12 0.04 -0.04 2.34 2.42 3gm1A1 LEU 887 H -0.05 0.56 -0.21 -0.55 8.37 8.13 3gm1A1 LEU 887 HA -0.03 -0.05 0.39 -0.75 4.35 3.92 3gm1A1 LEU 887 HB2 -0.03 0.05 0.05 -0.04 1.64 1.66 3gm1A1 LEU 887 HB3 -0.04 0.17 0.20 -0.04 1.64 1.93 3gm1A1 LEU 887 HG -0.03 -0.08 0.00 -0.04 1.64 1.49 3gm1A1 LEU 887 HD13 -0.03 -0.01 -0.06 -0.04 0.93 0.79 3gm1A1 LEU 887 HD23 -0.04 -0.01 -0.26 -0.04 0.89 0.54 3gm1A1 VAL 888 H -0.06 0.68 -0.11 -0.55 8.24 8.21 3gm1A1 VAL 888 HA -0.05 -0.04 0.48 -0.75 4.13 3.77 3gm1A1 VAL 888 HB -0.07 0.09 0.17 -0.04 2.12 2.27 3gm1A1 VAL 888 HG13 -0.04 -0.02 -0.07 -0.04 0.97 0.79 3gm1A1 VAL 888 HG23 -0.07 0.02 0.00 -0.04 0.95 0.87 3gm1A1 ARG 889 H -0.04 0.82 -0.04 -0.55 8.46 8.65 3gm1A1 ARG 889 HA -0.02 -0.02 0.46 -0.75 4.34 4.01 3gm1A1 ARG 889 HB2 -0.02 -0.05 0.09 -0.04 1.90 1.87 3gm1A1 ARG 889 HB3 -0.03 0.17 0.27 -0.04 1.80 2.17 3gm1A1 ARG 889 HG2 -0.01 -0.04 -0.02 -0.04 1.67 1.56 3gm1A1 ARG 889 HG3 -0.01 0.01 -0.25 -0.04 1.67 1.38 3gm1A1 ARG 889 HD2 -0.01 -0.01 -0.07 -0.04 3.22 3.09 3gm1A1 ARG 889 HD3 -0.01 -0.06 -0.15 -0.04 3.22 2.96 3gm1A1 ALA 890 H -0.02 0.75 0.03 -0.55 8.40 8.62 3gm1A1 ALA 890 HA -0.01 -0.03 0.39 -0.75 4.34 3.94 3gm1A1 ALA 890 HB3 -0.01 0.01 -0.00 -0.04 1.41 1.37 3gm1A1 VAL 891 H -0.02 0.72 -0.12 -0.55 8.24 8.27 3gm1A1 VAL 891 HA -0.01 -0.05 0.42 -0.75 4.13 3.73 3gm1A1 VAL 891 HB -0.03 0.14 0.20 -0.04 2.12 2.38 3gm1A1 VAL 891 HG13 -0.02 -0.04 -0.15 -0.04 0.97 0.72 3gm1A1 VAL 891 HG23 -0.03 0.01 0.05 -0.04 0.95 0.94 3gm1A1 LEU 892 H -0.01 0.65 -0.17 -0.55 8.37 8.29 3gm1A1 LEU 892 HA 0.00 -0.08 0.33 -0.75 4.35 3.85 3gm1A1 LEU 892 HB2 -0.01 0.13 0.25 -0.04 1.64 1.97 3gm1A1 LEU 892 HB3 -0.00 -0.06 -0.04 -0.04 1.64 1.50 3gm1A1 LEU 892 HG -0.01 0.08 -0.00 -0.04 1.64 1.66 3gm1A1 LEU 892 HD13 -0.00 -0.02 -0.02 -0.04 0.93 0.85 3gm1A1 LEU 892 HD23 0.01 -0.03 -0.00 -0.04 0.89 0.83 3gm1A1 GLU 893 H -0.01 0.58 -0.15 -0.55 8.60 8.48 3gm1A1 GLU 893 HA 0.00 -0.00 0.38 -0.75 4.29 3.91 3gm1A1 GLU 893 HB2 -0.00 0.13 0.21 -0.04 2.09 2.39 3gm1A1 GLU 893 HB3 0.01 -0.06 -0.03 -0.04 1.99 1.87 3gm1A1 GLU 893 HG2 0.00 -0.03 -0.00 -0.04 2.34 2.27 3gm1A1 GLU 893 HG3 -0.00 0.10 -0.04 -0.04 2.34 2.36 3gm1A1 LEU 894 H -0.00 0.51 -0.06 -0.55 8.37 8.27 3gm1A1 LEU 894 HA -0.01 -0.06 0.27 -0.75 4.35 3.80 3gm1A1 LEU 894 HB2 -0.01 0.11 0.13 -0.04 1.64 1.83 3gm1A1 LEU 894 HB3 -0.01 0.05 0.17 -0.04 1.64 1.80 3gm1A1 LEU 894 HG -0.04 -0.05 -0.03 -0.04 1.64 1.48 3gm1A1 LEU 894 HD13 -0.02 -0.01 -0.11 -0.04 0.93 0.75 3gm1A1 LEU 894 HD23 -0.06 -0.01 -0.17 -0.04 0.89 0.61 3gm1A1 LYS 895 H -0.00 0.49 -0.08 -0.55 8.42 8.27 3gm1A1 LYS 895 HA -0.01 -0.08 0.35 -0.75 4.32 3.82 3gm1A1 LYS 895 HB2 0.01 0.17 0.16 -0.04 1.87 2.16 3gm1A1 LYS 895 HB3 0.00 -0.06 0.03 -0.04 1.79 1.72 3gm1A1 LYS 895 HG2 0.01 -0.03 0.09 -0.04 1.46 1.49 3gm1A1 LYS 895 HG3 0.03 0.02 -0.02 -0.04 1.46 1.45 3gm1A1 LYS 895 HD2 0.03 -0.01 0.01 -0.04 1.69 1.68 3gm1A1 LYS 895 HD3 0.01 -0.05 0.05 -0.04 1.68 1.64 3gm1A1 LYS 895 HE2 0.07 0.05 0.07 -0.04 2.99 3.14 3gm1A1 LYS 895 HE3 0.15 -0.01 0.00 -0.04 2.99 3.09 3gm1A1 ASN 896 H 0.00 0.46 -0.09 -0.55 8.53 8.36 3gm1A1 ASN 896 HA -0.00 0.05 0.86 -0.75 4.76 4.92 3gm1A1 ASN 896 HB2 0.00 -0.01 0.29 -0.04 2.88 3.12 3gm1A1 ASN 896 HB3 0.00 -0.06 0.13 -0.04 2.79 2.82 3gm1A1 ASN 896 HD21 0.00 0.00 0.04 -0.04 7.03 7.03 3gm1A1 ASN 896 HD22 0.00 -0.05 -0.03 -0.04 7.74 7.63 3gm1A1 GLU 897 H -0.00 0.25 -0.22 -0.55 8.60 8.08 3gm1A1 GLU 897 HA 0.02 -0.00 0.41 -0.75 4.29 3.96 3gm1A1 GLU 897 HB2 0.01 0.21 -0.10 -0.04 2.09 2.18 3gm1A1 GLU 897 HB3 0.03 -0.14 0.09 -0.04 1.99 1.93 3gm1A1 GLU 897 HG2 0.01 -0.04 0.24 -0.04 2.34 2.52 3gm1A1 GLU 897 HG3 0.01 0.17 -0.19 -0.04 2.34 2.29 3gm1A1 LEU 898 H -0.01 0.26 0.22 -0.55 8.37 8.29 3gm1A1 LEU 898 HA -0.00 0.09 0.52 -0.75 4.35 4.20 3gm1A1 LEU 898 HB2 -0.06 0.14 0.22 -0.04 1.64 1.90 3gm1A1 LEU 898 HB3 -0.07 -0.01 -0.01 -0.04 1.64 1.51 3gm1A1 LEU 898 HG -0.14 0.00 -0.03 -0.04 1.64 1.43 3gm1A1 LEU 898 HD13 -0.22 -0.01 0.03 -0.04 0.93 0.69 3gm1A1 LEU 898 HD23 -0.46 0.01 0.00 -0.04 0.89 0.40 3gm1A1 ALA 899 H 0.00 0.11 0.03 -0.55 8.40 8.00 3gm1A1 ALA 899 HA 0.03 0.05 0.35 -0.75 4.34 4.01 3gm1A1 ALA 899 HB3 0.01 -0.01 0.05 -0.04 1.41 1.42 3gm1A1 GLN 900 H 0.03 -0.04 -0.55 -0.55 8.47 7.37 3gm1A1 GLN 900 HA 0.03 0.06 0.48 -0.75 4.36 4.17 3gm1A1 GLN 900 HB2 0.03 0.05 0.07 -0.04 2.15 2.26 3gm1A1 GLN 900 HB3 0.02 -0.03 -0.01 -0.04 2.02 1.96 3gm1A1 GLN 900 HG2 0.01 -0.01 -0.02 -0.04 2.40 2.34 3gm1A1 GLN 900 HG3 0.02 -0.05 -0.11 -0.04 2.39 2.20 3gm1A1 GLN 900 HE21 0.01 0.16 0.05 -0.04 6.97 7.15 3gm1A1 GLN 900 HE22 0.01 -0.04 0.02 -0.04 7.69 7.65 3gm1A1 LEU 901 H 0.08 0.57 0.06 -0.55 8.37 8.54 3gm1A1 LEU 901 HA 0.05 -0.05 0.31 -0.75 4.35 3.90 3gm1A1 LEU 901 HB2 0.23 0.09 0.14 -0.04 1.64 2.06 3gm1A1 LEU 901 HB3 0.20 -0.01 -0.13 -0.04 1.64 1.65 3gm1A1 LEU 901 HG 0.07 0.01 0.09 -0.04 1.64 1.77 3gm1A1 LEU 901 HD13 0.13 -0.02 -0.16 -0.04 0.93 0.84 3gm1A1 LEU 901 HD23 0.05 -0.05 0.04 -0.04 0.89 0.89 3gm1A1 PRO 902 HA -0.11 0.24 0.68 -0.51 4.44 4.74 3gm1A1 PRO 902 HB2 -0.12 -0.11 0.10 -0.04 2.28 2.11 3gm1A1 PRO 902 HB3 -0.06 0.10 0.17 -0.04 2.02 2.18 3gm1A1 PRO 902 HG2 -0.08 -0.20 0.06 -0.04 2.03 1.78 3gm1A1 PRO 902 HG3 -0.04 0.08 0.09 -0.04 2.03 2.11 3gm1A1 PRO 902 HD2 -0.00 0.04 0.23 -0.04 3.68 3.90 3gm1A1 PRO 902 HD3 -0.01 0.22 0.17 -0.04 3.65 3.99 3gm1A1 PRO 903 HA -1.44 0.13 0.42 -0.51 4.44 3.03 3gm1A1 PRO 903 HB2 -0.18 -0.04 0.14 -0.04 2.28 2.17 3gm1A1 PRO 903 HB3 -0.19 0.11 0.19 -0.04 2.02 2.10 3gm1A1 PRO 903 HG2 -0.10 0.05 0.16 -0.04 2.03 2.10 3gm1A1 PRO 903 HG3 -0.15 0.11 0.16 -0.04 2.03 2.11 3gm1A1 PRO 903 HD2 -0.15 0.06 0.26 -0.04 3.68 3.82 3gm1A1 PRO 903 HD3 -0.16 0.23 0.26 -0.04 3.65 3.94 3gm1A1 GLU 904 H -0.18 0.16 -0.09 -0.55 8.60 7.93 3gm1A1 GLU 904 HA -0.09 0.10 0.49 -0.75 4.29 4.04 3gm1A1 GLU 904 HB2 -0.04 0.01 0.11 -0.04 2.09 2.12 3gm1A1 GLU 904 HB3 -0.07 0.03 0.10 -0.04 1.99 2.01 3gm1A1 GLU 904 HG2 -0.08 -0.04 0.02 -0.04 2.34 2.20 3gm1A1 GLU 904 HG3 -0.05 0.04 -0.22 -0.04 2.34 2.06 3gm1A1 GLY 905 H -0.18 0.23 -0.48 -0.55 8.43 7.46 3gm1A1 GLY 905 HA2 -0.00 0.02 0.47 -0.51 4.01 3.98 3gm1A1 GLY 905 HA3 -0.01 0.09 0.28 -0.51 4.01 3.86 3gm1A1 TYR 906 H -0.12 0.42 -0.41 -0.55 8.29 7.63 3gm1A1 TYR 906 HA 0.00 0.07 0.51 -0.75 4.56 4.38 3gm1A1 TYR 906 HB2 0.00 0.12 0.11 -0.04 3.06 3.25 3gm1A1 TYR 906 HB3 0.00 -0.07 0.01 -0.04 2.98 2.87 3gm1A1 TYR 906 HD2 0.00 -0.04 -0.14 -0.04 7.15 6.93 3gm1A1 TYR 906 HE2 0.00 0.14 -0.19 -0.04 6.85 6.76 3gm1A1 VAL 907 H 0.08 0.30 -0.14 -0.55 8.24 7.93 3gm1A1 VAL 907 HA 0.06 0.03 0.29 -0.75 4.13 3.75 3gm1A1 VAL 907 HB 0.02 0.05 0.03 -0.04 2.12 2.19 3gm1A1 VAL 907 HG13 0.02 -0.01 -0.01 -0.04 0.97 0.93 3gm1A1 VAL 907 HG23 0.02 0.03 0.09 -0.04 0.95 1.05 3gm1A1 VAL 908 H 0.04 0.23 -0.41 -0.55 8.24 7.55 3gm1A1 VAL 908 HA 0.02 0.04 0.32 -0.75 4.13 3.76 3gm1A1 VAL 908 HB 0.03 0.14 0.10 -0.04 2.12 2.35 3gm1A1 VAL 908 HG13 0.02 -0.00 -0.13 -0.04 0.97 0.81 3gm1A1 VAL 908 HG23 0.01 0.01 0.01 -0.04 0.95 0.94 3gm1A1 VAL 909 H 0.05 0.36 -0.10 -0.55 8.24 8.00 3gm1A1 VAL 909 HA 0.02 0.04 0.40 -0.75 4.13 3.83 3gm1A1 VAL 909 HB 0.01 -0.03 0.01 -0.04 2.12 2.07 3gm1A1 VAL 909 HG13 0.03 0.02 -0.02 -0.04 0.97 0.96 3gm1A1 VAL 909 HG23 0.05 0.05 0.09 -0.04 0.95 1.10 3gm1A1 VAL 910 H 0.04 0.53 -0.11 -0.55 8.24 8.14 3gm1A1 VAL 910 HA 0.00 0.03 0.56 -0.75 4.13 3.97 3gm1A1 VAL 910 HB 0.03 0.10 0.06 -0.04 2.12 2.27 3gm1A1 VAL 910 HG13 0.01 -0.02 -0.13 -0.04 0.97 0.79 3gm1A1 VAL 910 HG23 0.00 0.02 0.01 -0.04 0.95 0.94 3gm1A1 LYS 911 H 0.02 0.52 -0.24 -0.55 8.42 8.16 3gm1A1 LYS 911 HA 0.01 -0.01 0.48 -0.75 4.32 4.05 3gm1A1 LYS 911 HB2 0.01 0.24 0.18 -0.04 1.87 2.26 3gm1A1 LYS 911 HB3 0.01 0.11 0.11 -0.04 1.79 1.99 3gm1A1 LYS 911 HG2 0.01 -0.09 0.05 -0.04 1.46 1.38 3gm1A1 LYS 911 HG3 0.01 -0.01 0.03 -0.04 1.46 1.44 3gm1A1 LYS 911 HD2 0.01 0.01 -0.02 -0.04 1.69 1.65 3gm1A1 LYS 911 HD3 0.01 -0.01 -0.07 -0.04 1.68 1.56 3gm1A1 LYS 911 HE2 0.00 -0.00 -0.03 -0.04 2.99 2.92 3gm1A1 LYS 911 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 3gm1A1 ASN 912 H 0.01 0.42 -0.19 -0.55 8.53 8.23 3gm1A1 ASN 912 HA 0.00 0.02 0.46 -0.75 4.76 4.49 3gm1A1 ASN 912 HB2 0.00 0.13 0.13 -0.04 2.88 3.09 3gm1A1 ASN 912 HB3 -0.00 -0.05 0.03 -0.04 2.79 2.73 3gm1A1 ASN 912 HD21 0.00 -0.00 -0.02 -0.04 7.03 6.98 3gm1A1 ASN 912 HD22 0.00 -0.06 0.00 -0.04 7.74 7.65 3gm1A1 VAL 913 H -0.00 0.44 -0.17 -0.55 8.24 7.96 3gm1A1 VAL 913 HA -0.01 0.02 0.48 -0.75 4.13 3.86 3gm1A1 VAL 913 HB -0.00 0.14 0.17 -0.04 2.12 2.39 3gm1A1 VAL 913 HG13 -0.01 -0.01 -0.08 -0.04 0.97 0.83 3gm1A1 VAL 913 HG23 -0.01 0.04 -0.07 -0.04 0.95 0.87 3gm1A1 GLY 914 H -0.00 0.55 -0.16 -0.55 8.43 8.27 3gm1A1 GLY 914 HA2 -0.00 -0.02 0.36 -0.51 4.01 3.84 3gm1A1 GLY 914 HA3 -0.00 0.08 0.31 -0.51 4.01 3.90 3gm1A1 LEU 915 H -0.00 0.63 -0.13 -0.55 8.37 8.32 3gm1A1 LEU 915 HA -0.00 -0.01 0.39 -0.75 4.35 3.97 3gm1A1 LEU 915 HB2 -0.00 0.10 0.24 -0.04 1.64 1.94 3gm1A1 LEU 915 HB3 -0.00 -0.05 -0.01 -0.04 1.64 1.54 3gm1A1 LEU 915 HG 0.00 0.11 0.03 -0.04 1.64 1.74 3gm1A1 LEU 915 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.84 3gm1A1 LEU 915 HD23 0.00 -0.02 0.01 -0.04 0.89 0.84 3gm1A1 THR 916 H -0.01 0.70 -0.04 -0.55 8.28 8.38 3gm1A1 THR 916 HA -0.01 -0.01 0.51 -0.75 4.39 4.12 3gm1A1 THR 916 HB -0.02 -0.04 0.05 -0.04 4.32 4.28 3gm1A1 THR 916 HG23 -0.01 -0.00 -0.04 -0.04 1.22 1.12 3gm1A1 LEU 917 H -0.01 0.52 -0.26 -0.55 8.37 8.07 3gm1A1 LEU 917 HA -0.01 0.02 0.63 -0.75 4.35 4.22 3gm1A1 LEU 917 HB2 -0.01 0.03 0.08 -0.04 1.64 1.70 3gm1A1 LEU 917 HB3 -0.01 0.16 0.18 -0.04 1.64 1.93 3gm1A1 LEU 917 HG -0.01 -0.02 -0.19 -0.04 1.64 1.39 3gm1A1 LEU 917 HD13 -0.01 -0.03 0.04 -0.04 0.93 0.89 3gm1A1 LEU 917 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.75 3gm1A1 ARG 918 H -0.00 0.58 -0.00 -0.55 8.46 8.48 3gm1A1 ARG 918 HA -0.00 0.01 0.44 -0.75 4.34 4.03 3gm1A1 ARG 918 HB2 -0.00 -0.05 0.08 -0.04 1.90 1.89 3gm1A1 ARG 918 HB3 -0.00 0.02 0.10 -0.04 1.80 1.88 3gm1A1 ARG 918 HG2 -0.00 -0.00 0.09 -0.04 1.67 1.71 3gm1A1 ARG 918 HG3 -0.00 0.12 0.08 -0.04 1.67 1.83 3gm1A1 ARG 918 HD2 -0.00 -0.02 -0.12 -0.04 3.22 3.04 3gm1A1 ARG 918 HD3 0.00 -0.03 -0.02 -0.04 3.22 3.13 3gm1A1 LYS 919 H -0.00 0.52 -0.13 -0.55 8.42 8.26 3gm1A1 LYS 919 HA -0.00 0.02 0.48 -0.75 4.32 4.06 3gm1A1 LYS 919 HB2 -0.00 0.15 0.20 -0.04 1.87 2.17 3gm1A1 LYS 919 HB3 -0.01 0.04 0.08 -0.04 1.79 1.87 3gm1A1 LYS 919 HG2 0.00 -0.03 0.05 -0.04 1.46 1.44 3gm1A1 LYS 919 HG3 -0.00 0.01 0.03 -0.04 1.46 1.46 3gm1A1 LYS 919 HD2 -0.00 -0.01 -0.00 -0.04 1.69 1.63 3gm1A1 LYS 919 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 3gm1A1 LYS 919 HE2 -0.00 0.03 -0.02 -0.04 2.99 2.96 3gm1A1 LYS 919 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.91 3gm1A1 LEU 920 H -0.01 0.55 -0.18 -0.55 8.37 8.19 3gm1A1 LEU 920 HA -0.00 -0.03 0.34 -0.75 4.35 3.90 3gm1A1 LEU 920 HB2 -0.01 0.31 0.25 -0.04 1.64 2.15 3gm1A1 LEU 920 HB3 -0.01 0.04 0.18 -0.04 1.64 1.81 3gm1A1 LEU 920 HG -0.02 -0.02 -0.21 -0.04 1.64 1.35 3gm1A1 LEU 920 HD13 -0.02 0.00 -0.02 -0.04 0.93 0.85 3gm1A1 LEU 920 HD23 -0.00 -0.03 -0.12 -0.04 0.89 0.70 3gm1A1 ILE 921 H -0.00 0.76 0.02 -0.55 8.25 8.48 3gm1A1 ILE 921 HA -0.00 -0.03 0.41 -0.75 4.18 3.81 3gm1A1 ILE 921 HB -0.00 0.16 0.15 -0.04 1.89 2.16 3gm1A1 ILE 921 HG12 -0.00 -0.06 0.05 -0.04 1.49 1.43 3gm1A1 ILE 921 HG13 -0.00 0.01 0.04 -0.04 1.21 1.21 3gm1A1 ILE 921 HG23 -0.00 -0.01 -0.11 -0.04 0.93 0.77 3gm1A1 ILE 921 HD13 -0.00 0.01 0.00 -0.04 0.88 0.85 3gm1A1 GLY 922 H 0.00 0.51 -0.43 -0.55 8.43 7.97 3gm1A1 GLY 922 HA2 0.00 -0.01 0.45 -0.51 4.01 3.94 3gm1A1 GLY 922 HA3 0.00 0.11 0.34 -0.51 4.01 3.94 3gm1A1 SER 923 H 0.00 0.49 -0.10 -0.55 8.46 8.31 3gm1A1 SER 923 HA 0.01 0.07 0.50 -0.75 4.49 4.31 3gm1A1 SER 923 HB2 0.01 -0.14 -0.01 -0.04 3.95 3.77 3gm1A1 SER 923 HB3 0.01 0.02 0.02 -0.04 3.93 3.94 3gm1A1 VAL 924 H 0.01 0.44 -0.18 -0.55 8.24 7.96 3gm1A1 VAL 924 HA 0.01 0.07 0.68 -0.75 4.13 4.13 3gm1A1 VAL 924 HB 0.00 0.10 0.10 -0.04 2.12 2.29 3gm1A1 VAL 924 HG13 0.01 -0.01 -0.16 -0.04 0.97 0.76 3gm1A1 VAL 924 HG23 0.01 0.03 -0.05 -0.04 0.95 0.90 3gm1A1 ASP 925 H 0.00 0.62 -0.02 -0.55 8.40 8.46 3gm1A1 ASP 925 HA 0.00 0.00 0.49 -0.75 4.63 4.37 3gm1A1 ASP 925 HB2 0.00 0.13 0.20 -0.04 2.71 3.00 3gm1A1 ASP 925 HB3 0.00 -0.02 0.01 -0.04 2.70 2.64 3gm1A1 ASP 926 H 0.01 0.38 -0.27 -0.55 8.40 7.96 3gm1A1 ASP 926 HA 0.00 0.02 0.40 -0.75 4.63 4.30 3gm1A1 ASP 926 HB2 0.01 0.06 0.09 -0.04 2.71 2.83 3gm1A1 ASP 926 HB3 0.01 -0.03 -0.01 -0.04 2.70 2.62 3gm1A1 LEU 927 H 0.01 0.17 -0.65 -0.55 8.37 7.34 3gm1A1 LEU 927 HA 0.01 0.09 0.62 -0.75 4.35 4.31 3gm1A1 LEU 927 HB2 0.01 0.06 0.18 -0.04 1.64 1.84 3gm1A1 LEU 927 HB3 0.01 -0.01 -0.13 -0.04 1.64 1.47 3gm1A1 LEU 927 HG 0.01 0.04 0.04 -0.04 1.64 1.68 3gm1A1 LEU 927 HD13 0.01 0.02 -0.01 -0.04 0.93 0.91 3gm1A1 LEU 927 HD23 0.02 -0.03 -0.01 -0.04 0.89 0.83 3gm1A1 LEU 928 H 0.01 0.50 0.01 -0.55 8.37 8.34 3gm1A1 LEU 928 HA 0.01 -0.07 0.17 -0.75 4.35 3.70 3gm1A1 LEU 928 HB2 0.00 0.10 0.16 -0.04 1.64 1.86 3gm1A1 LEU 928 HB3 0.00 -0.00 -0.07 -0.04 1.64 1.53 3gm1A1 LEU 928 HG 0.00 -0.03 0.01 -0.04 1.64 1.58 3gm1A1 LEU 928 HD13 0.00 -0.02 0.01 -0.04 0.93 0.88 3gm1A1 LEU 928 HD23 0.00 -0.01 -0.14 -0.04 0.89 0.71 3gm1A1 PRO 929 HA 0.00 -0.03 0.52 -0.51 4.44 4.43 3gm1A1 PRO 929 HB2 0.00 -0.02 0.08 -0.04 2.28 2.31 3gm1A1 PRO 929 HB3 0.00 -0.05 0.09 -0.04 2.02 2.01 3gm1A1 PRO 929 HG2 0.01 0.14 -0.09 -0.04 2.03 2.05 3gm1A1 PRO 929 HG3 0.00 -0.01 -0.01 -0.04 2.03 1.98 3gm1A1 PRO 929 HD2 0.01 0.10 -0.61 -0.04 3.68 3.14 3gm1A1 PRO 929 HD3 0.00 0.03 -0.02 -0.04 3.65 3.62 3gm1A1 SER 930 H 0.01 0.19 -0.01 -0.55 8.46 8.10 3gm1A1 SER 930 HA 0.01 -0.01 0.42 -0.75 4.49 4.15 3gm1A1 SER 930 HB2 0.01 -0.00 0.19 -0.04 3.95 4.11 3gm1A1 SER 930 HB3 0.01 -0.07 0.13 -0.04 3.93 3.96 3gm1A1 LEU 931 H 0.00 0.72 0.31 -0.55 8.37 8.85 3gm1A1 LEU 931 HA 0.00 0.02 0.27 -0.75 4.35 3.90 3gm1A1 LEU 931 HB2 0.01 -0.07 0.06 -0.04 1.64 1.59 3gm1A1 LEU 931 HB3 0.01 0.30 0.13 -0.04 1.64 2.04 3gm1A1 LEU 931 HG 0.01 0.26 -0.25 -0.04 1.64 1.61 3gm1A1 LEU 931 HD13 0.00 -0.04 -0.27 -0.04 0.93 0.59 3gm1A1 LEU 931 HD23 0.01 -0.02 -0.29 -0.04 0.89 0.55 3gm1A1 PRO 932 HA 0.00 0.08 0.38 -0.51 4.44 4.38 3gm1A1 PRO 932 HB2 0.00 -0.19 0.03 -0.04 2.28 2.08 3gm1A1 PRO 932 HB3 -0.00 0.12 0.13 -0.04 2.02 2.23 3gm1A1 PRO 932 HG2 0.00 -0.10 0.11 -0.04 2.03 2.00 3gm1A1 PRO 932 HG3 -0.00 0.14 0.02 -0.04 2.03 2.15 3gm1A1 PRO 932 HD2 0.00 0.18 0.17 -0.04 3.68 3.99 3gm1A1 PRO 932 HD3 0.00 0.20 0.14 -0.04 3.65 3.96 3gm1A1 SER 933 H 0.00 0.19 0.23 -0.55 8.46 8.33 3gm1A1 SER 933 HA 0.00 0.16 0.28 -0.75 4.49 4.18 3gm1A1 SER 933 HB2 0.00 0.04 0.15 -0.04 3.95 4.10 3gm1A1 SER 933 HB3 0.00 0.07 0.18 -0.04 3.93 4.14 3gm1A1 SER 934 H 0.00 0.08 -0.20 -0.55 8.46 7.80 3gm1A1 SER 934 HA 0.00 0.16 0.70 -0.75 4.49 4.60 3gm1A1 SER 934 HB2 0.00 0.03 0.08 -0.04 3.95 4.02 3gm1A1 SER 934 HB3 0.00 0.00 0.04 -0.04 3.93 3.93 3gm1A1 SER 935 H 0.00 0.29 -0.18 -0.55 8.46 8.03 3gm1A1 SER 935 HA 0.00 0.07 0.77 -0.75 4.49 4.58 3gm1A1 SER 935 HB2 0.00 0.21 0.11 -0.04 3.95 4.22 3gm1A1 SER 935 HB3 0.00 0.01 -0.05 -0.04 3.93 3.85 3gm1A1 ARG 936 H 0.00 0.72 0.11 -0.55 8.46 8.73 3gm1A1 ARG 936 HA 0.00 0.05 0.39 -0.75 4.34 4.03 3gm1A1 ARG 936 HB2 0.00 0.05 0.04 -0.04 1.90 1.95 3gm1A1 ARG 936 HB3 0.00 -0.03 0.02 -0.04 1.80 1.75 3gm1A1 ARG 936 HG2 0.00 0.12 0.01 -0.04 1.67 1.76 3gm1A1 ARG 936 HG3 0.00 0.02 -0.26 -0.04 1.67 1.39 3gm1A1 ARG 936 HD2 0.00 0.18 0.08 -0.04 3.22 3.44 3gm1A1 ARG 936 HD3 0.00 -0.14 0.03 -0.04 3.22 3.07 3gm1A1 THR 937 H 0.00 0.04 -1.20 -0.55 8.28 6.57 3gm1A1 THR 937 HA 0.00 0.10 0.29 -0.75 4.39 4.03 3gm1A1 THR 937 HB 0.00 0.16 0.06 -0.04 4.32 4.49 3gm1A1 THR 937 HG23 0.00 -0.01 -0.12 -0.04 1.22 1.04 3gm1A1 GLU 938 H 0.00 0.30 0.08 -0.55 8.60 8.43 3gm1A1 GLU 938 HA 0.00 0.09 0.64 -0.75 4.29 4.26 3gm1A1 GLU 938 HB2 0.00 -0.01 0.15 -0.04 2.09 2.18 3gm1A1 GLU 938 HB3 0.00 0.04 0.14 -0.04 1.99 2.13 3gm1A1 GLU 938 HG2 0.00 0.07 0.13 -0.04 2.34 2.50 3gm1A1 GLU 938 HG3 0.00 0.05 -0.11 -0.04 2.34 2.24 3gm1A1 ILE 939 H 0.00 0.56 -0.33 -0.55 8.25 7.93 3gm1A1 ILE 939 HA 0.00 0.07 0.64 -0.75 4.18 4.14 3gm1A1 ILE 939 HB 0.00 0.14 0.03 -0.04 1.89 2.02 3gm1A1 ILE 939 HG12 0.01 -0.02 -0.05 -0.04 1.49 1.38 3gm1A1 ILE 939 HG13 0.00 -0.03 -0.11 -0.04 1.21 1.03 3gm1A1 ILE 939 HG23 0.00 0.00 -0.20 -0.04 0.93 0.69 3gm1A1 ILE 939 HD13 0.01 0.00 -0.23 -0.04 0.88 0.62 3gm1A1 GLU 940 H 0.00 0.60 -0.02 -0.55 8.60 8.63 3gm1A1 GLU 940 HA 0.00 -0.03 0.44 -0.75 4.29 3.95 3gm1A1 GLU 940 HB2 0.00 0.27 0.26 -0.04 2.09 2.58 3gm1A1 GLU 940 HB3 0.00 -0.06 0.01 -0.04 1.99 1.90 3gm1A1 GLU 940 HG2 0.00 -0.07 0.06 -0.04 2.34 2.29 3gm1A1 GLU 940 HG3 0.00 -0.05 0.09 -0.04 2.34 2.34 3gm1A1 GLY 941 H 0.00 0.05 -0.99 -0.55 8.43 6.95 3gm1A1 GLY 941 HA2 0.00 0.02 0.40 -0.51 4.01 3.93 3gm1A1 GLY 941 HA3 0.00 0.04 0.31 -0.51 4.01 3.84 3gm1A1 THR 942 H -0.00 0.55 -0.01 -0.55 8.28 8.27 3gm1A1 THR 942 HA -0.00 0.02 0.48 -0.75 4.39 4.14 3gm1A1 THR 942 HB -0.01 -0.05 0.06 -0.04 4.32 4.29 3gm1A1 THR 942 HG23 -0.00 0.06 0.04 -0.04 1.22 1.27 3gm1A1 GLN 943 H -0.00 0.62 -0.24 -0.55 8.47 8.30 3gm1A1 GLN 943 HA -0.00 0.01 0.43 -0.75 4.36 4.04 3gm1A1 GLN 943 HB2 0.00 0.19 0.08 -0.04 2.15 2.37 3gm1A1 GLN 943 HB3 -0.00 0.05 -0.03 -0.04 2.02 2.01 3gm1A1 GLN 943 HG2 -0.00 -0.02 -0.01 -0.04 2.40 2.32 3gm1A1 GLN 943 HG3 -0.00 -0.04 0.02 -0.04 2.39 2.33 3gm1A1 GLN 943 HE21 0.00 -0.01 -0.12 -0.04 6.97 6.80 3gm1A1 GLN 943 HE22 0.00 -0.04 0.05 -0.04 7.69 7.66 3gm1A1 LYS 944 H -0.00 0.55 -0.20 -0.55 8.42 8.22 3gm1A1 LYS 944 HA -0.00 0.01 0.54 -0.75 4.32 4.11 3gm1A1 LYS 944 HB2 -0.00 0.24 0.21 -0.04 1.87 2.28 3gm1A1 LYS 944 HB3 -0.00 0.09 0.10 -0.04 1.79 1.94 3gm1A1 LYS 944 HG2 -0.00 -0.04 -0.02 -0.04 1.46 1.36 3gm1A1 LYS 944 HG3 -0.00 -0.06 0.09 -0.04 1.46 1.45 3gm1A1 LYS 944 HD2 0.00 0.04 0.04 -0.04 1.69 1.73 3gm1A1 LYS 944 HD3 0.00 0.02 0.03 -0.04 1.68 1.68 3gm1A1 LYS 944 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 3gm1A1 LYS 944 HE3 0.00 0.00 0.00 -0.04 2.99 2.95 3gm1A1 LEU 945 H -0.00 0.35 -0.23 -0.55 8.37 7.94 3gm1A1 LEU 945 HA -0.00 -0.01 0.31 -0.75 4.35 3.90 3gm1A1 LEU 945 HB2 -0.00 0.10 0.15 -0.04 1.64 1.85 3gm1A1 LEU 945 HB3 -0.00 0.17 0.15 -0.04 1.64 1.92 3gm1A1 LEU 945 HG -0.00 -0.00 -0.05 -0.04 1.64 1.54 3gm1A1 LEU 945 HD13 -0.00 -0.02 0.03 -0.04 0.93 0.89 3gm1A1 LEU 945 HD23 -0.00 -0.00 -0.01 -0.04 0.89 0.83 3gm1A1 LEU 946 H -0.00 0.45 -0.39 -0.55 8.37 7.88 3gm1A1 LEU 946 HA -0.01 0.02 0.36 -0.75 4.35 3.97 3gm1A1 LEU 946 HB2 -0.01 0.15 0.14 -0.04 1.64 1.88 3gm1A1 LEU 946 HB3 -0.01 -0.06 0.01 -0.04 1.64 1.54 3gm1A1 LEU 946 HG -0.01 0.15 -0.04 -0.04 1.64 1.69 3gm1A1 LEU 946 HD13 -0.01 -0.02 -0.10 -0.04 0.93 0.76 3gm1A1 LEU 946 HD23 -0.02 -0.04 -0.03 -0.04 0.89 0.76 3gm1A1 ASN 947 H -0.00 0.44 -0.17 -0.55 8.53 8.25 3gm1A1 ASN 947 HA -0.00 0.02 0.56 -0.75 4.76 4.58 3gm1A1 ASN 947 HB2 -0.00 0.20 0.23 -0.04 2.88 3.27 3gm1A1 ASN 947 HB3 -0.00 -0.06 0.04 -0.04 2.79 2.74 3gm1A1 ASN 947 HD21 -0.00 -0.01 0.01 -0.04 7.03 6.99 3gm1A1 ASN 947 HD22 -0.00 -0.02 0.03 -0.04 7.74 7.71 3gm1A1 LYS 948 H -0.00 0.51 -0.05 -0.55 8.42 8.32 3gm1A1 LYS 948 HA -0.00 -0.03 0.44 -0.75 4.32 3.98 3gm1A1 LYS 948 HB2 -0.00 -0.03 0.10 -0.04 1.87 1.90 3gm1A1 LYS 948 HB3 -0.00 0.13 0.14 -0.04 1.79 2.02 3gm1A1 LYS 948 HG2 -0.00 0.06 -0.10 -0.04 1.46 1.38 3gm1A1 LYS 948 HG3 0.00 -0.08 -0.03 -0.04 1.46 1.31 3gm1A1 LYS 948 HD2 0.00 -0.02 0.01 -0.04 1.69 1.64 3gm1A1 LYS 948 HD3 0.00 0.01 -0.01 -0.04 1.68 1.64 3gm1A1 LYS 948 HE2 0.00 0.01 -0.02 -0.04 2.99 2.93 3gm1A1 LYS 948 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.90 3gm1A1 ASP 949 H -0.00 0.30 -0.55 -0.55 8.40 7.59 3gm1A1 ASP 949 HA -0.00 0.01 0.45 -0.75 4.63 4.34 3gm1A1 ASP 949 HB2 -0.01 0.14 0.23 -0.04 2.71 3.03 3gm1A1 ASP 949 HB3 -0.01 -0.06 -0.01 -0.04 2.70 2.58 3gm1A1 LEU 950 H -0.00 0.51 -0.02 -0.55 8.37 8.31 3gm1A1 LEU 950 HA -0.00 0.03 0.57 -0.75 4.35 4.19 3gm1A1 LEU 950 HB2 -0.00 0.08 0.15 -0.04 1.64 1.82 3gm1A1 LEU 950 HB3 -0.00 0.08 0.20 -0.04 1.64 1.87 3gm1A1 LEU 950 HG 0.00 -0.03 -0.12 -0.04 1.64 1.45 3gm1A1 LEU 950 HD13 -0.00 -0.02 0.04 -0.04 0.93 0.90 3gm1A1 LEU 950 HD23 -0.00 -0.00 0.02 -0.04 0.89 0.87 3gm1A1 ALA 951 H -0.00 0.73 0.05 -0.55 8.40 8.63 3gm1A1 ALA 951 HA 0.00 -0.01 0.45 -0.75 4.34 4.02 3gm1A1 ALA 951 HB3 0.00 0.05 0.08 -0.04 1.41 1.51 3gm1A1 GLU 952 H -0.00 0.42 -0.37 -0.55 8.60 8.10 3gm1A1 GLU 952 HA 0.00 0.00 0.40 -0.75 4.29 3.94 3gm1A1 GLU 952 HB2 0.00 0.12 0.11 -0.04 2.09 2.29 3gm1A1 GLU 952 HB3 0.00 -0.06 0.05 -0.04 1.99 1.94 3gm1A1 GLU 952 HG2 0.00 -0.10 -0.00 -0.04 2.34 2.19 3gm1A1 GLU 952 HG3 0.00 0.56 0.18 -0.04 2.34 3.04 3gm1A1 LEU 953 H -0.00 0.45 -0.14 -0.55 8.37 8.12 3gm1A1 LEU 953 HA -0.01 0.00 0.46 -0.75 4.35 4.05 3gm1A1 LEU 953 HB2 -0.01 0.06 0.05 -0.04 1.64 1.70 3gm1A1 LEU 953 HB3 -0.00 0.08 0.18 -0.04 1.64 1.86 3gm1A1 LEU 953 HG -0.01 -0.04 -0.13 -0.04 1.64 1.42 3gm1A1 LEU 953 HD13 -0.02 -0.03 0.06 -0.04 0.93 0.90 3gm1A1 LEU 953 HD23 -0.01 -0.00 0.00 -0.04 0.89 0.84 3gm1A1 ILE 954 H 0.00 0.75 -0.13 -0.55 8.25 8.33 3gm1A1 ILE 954 HA 0.01 0.01 0.47 -0.75 4.18 3.92 3gm1A1 ILE 954 HB 0.01 0.13 0.18 -0.04 1.89 2.16 3gm1A1 ILE 954 HG12 0.01 -0.05 -0.00 -0.04 1.49 1.40 3gm1A1 ILE 954 HG13 0.00 0.04 0.02 -0.04 1.21 1.24 3gm1A1 ILE 954 HG23 0.01 -0.02 -0.11 -0.04 0.93 0.77 3gm1A1 ILE 954 HD13 0.00 -0.01 -0.08 -0.04 0.88 0.75 3gm1A1 ASN 955 H 0.00 0.62 -0.01 -0.55 8.53 8.60 3gm1A1 ASN 955 HA 0.01 -0.03 0.36 -0.75 4.76 4.35 3gm1A1 ASN 955 HB2 0.01 0.08 0.15 -0.04 2.88 3.08 3gm1A1 ASN 955 HB3 0.00 0.08 0.11 -0.04 2.79 2.94 3gm1A1 ASN 955 HD21 0.01 -0.01 0.02 -0.04 7.03 7.00 3gm1A1 ASN 955 HD22 0.01 -0.00 0.04 -0.04 7.74 7.74 3gm1A1 LYS 956 H 0.00 0.73 -0.15 -0.55 8.42 8.44 3gm1A1 LYS 956 HA 0.00 0.01 0.65 -0.75 4.32 4.23 3gm1A1 LYS 956 HB2 -0.01 0.20 0.10 -0.04 1.87 2.12 3gm1A1 LYS 956 HB3 -0.02 -0.05 -0.12 -0.04 1.79 1.56 3gm1A1 LYS 956 HG2 -0.01 -0.09 -0.05 -0.04 1.46 1.27 3gm1A1 LYS 956 HG3 -0.00 -0.06 0.01 -0.04 1.46 1.37 3gm1A1 LYS 956 HD2 -0.00 0.10 0.00 -0.04 1.69 1.75 3gm1A1 LYS 956 HD3 -0.01 0.03 -0.11 -0.04 1.68 1.56 3gm1A1 LYS 956 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 3gm1A1 LYS 956 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.94 3gm1A1 MET 957 H 0.01 0.44 -0.35 -0.55 8.47 8.01 3gm1A1 MET 957 HA -0.01 0.01 0.48 -0.75 4.52 4.25 3gm1A1 MET 957 HB2 -0.01 0.06 0.15 -0.04 2.15 2.32 3gm1A1 MET 957 HB3 0.02 0.22 0.30 -0.04 2.03 2.53 3gm1A1 MET 957 HG2 0.12 -0.06 -0.03 -0.04 2.63 2.62 3gm1A1 MET 957 HG3 0.05 -0.01 -0.10 -0.04 2.56 2.47 3gm1A1 MET 957 HE3 0.04 -0.00 -0.04 -0.04 2.10 2.05 3gm1A1 ARG 958 H 0.03 0.65 0.07 -0.55 8.46 8.66 3gm1A1 ARG 958 HA 0.05 0.02 0.47 -0.75 4.34 4.13 3gm1A1 ARG 958 HB2 0.02 0.08 0.13 -0.04 1.90 2.09 3gm1A1 ARG 958 HB3 0.02 0.01 -0.03 -0.04 1.80 1.77 3gm1A1 ARG 958 HG2 0.02 -0.01 -0.01 -0.04 1.67 1.63 3gm1A1 ARG 958 HG3 0.02 -0.02 0.04 -0.04 1.67 1.67 3gm1A1 ARG 958 HD2 0.03 0.06 -0.01 -0.04 3.22 3.26 3gm1A1 ARG 958 HD3 0.02 -0.02 -0.05 -0.04 3.22 3.13 3gm1A1 LEU 959 H 0.02 0.55 -0.18 -0.55 8.37 8.22 3gm1A1 LEU 959 HA 0.02 0.01 0.41 -0.75 4.35 4.04 3gm1A1 LEU 959 HB2 0.01 0.10 0.18 -0.04 1.64 1.89 3gm1A1 LEU 959 HB3 0.02 -0.05 -0.04 -0.04 1.64 1.53 3gm1A1 LEU 959 HG 0.01 0.14 0.10 -0.04 1.64 1.85 3gm1A1 LEU 959 HD13 0.01 -0.02 -0.00 -0.04 0.93 0.87 3gm1A1 LEU 959 HD23 0.01 -0.02 -0.00 -0.04 0.89 0.83 3gm1A1 ALA 960 H 0.04 0.59 -0.24 -0.55 8.40 8.25 3gm1A1 ALA 960 HA 0.06 -0.01 0.25 -0.75 4.34 3.89 3gm1A1 ALA 960 HB3 0.04 0.05 0.01 -0.04 1.41 1.47 3gm1A1 GLN 961 H 0.13 0.50 -0.34 -0.55 8.47 8.21 3gm1A1 GLN 961 HA 0.07 -0.03 0.48 -0.75 4.36 4.13 3gm1A1 GLN 961 HB2 0.07 0.17 0.24 -0.04 2.15 2.58 3gm1A1 GLN 961 HB3 0.02 -0.08 -0.02 -0.04 2.02 1.90 3gm1A1 GLN 961 HG2 -0.02 -0.04 0.08 -0.04 2.40 2.38 3gm1A1 GLN 961 HG3 0.22 0.13 0.06 -0.04 2.39 2.76 3gm1A1 GLN 961 HE21 0.00 -0.08 0.02 -0.04 6.97 6.87 3gm1A1 GLN 961 HE22 -0.05 0.47 0.03 -0.04 7.69 8.10 3gm1A1 GLN 962 H 0.04 0.56 -0.08 -0.55 8.47 8.44 3gm1A1 GLN 962 HA 0.01 0.03 0.49 -0.75 4.36 4.14 3gm1A1 GLN 962 HB2 0.02 0.17 0.14 -0.04 2.15 2.44 3gm1A1 GLN 962 HB3 0.02 -0.03 -0.00 -0.04 2.02 1.97 3gm1A1 GLN 962 HG2 0.01 -0.05 0.03 -0.04 2.40 2.35 3gm1A1 GLN 962 HG3 0.01 -0.01 0.13 -0.04 2.39 2.48 3gm1A1 GLN 962 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.89 3gm1A1 GLN 962 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.62 3gm1A1 ASN 963 H 0.04 0.39 -0.44 -0.55 8.53 7.98 3gm1A1 ASN 963 HA 0.02 0.16 0.83 -0.75 4.76 5.02 3gm1A1 ASN 963 HB2 0.03 0.19 -0.09 -0.04 2.88 2.97 3gm1A1 ASN 963 HB3 0.02 -0.22 -0.05 -0.04 2.79 2.50 3gm1A1 ASN 963 HD21 0.01 -0.01 -0.03 -0.04 7.03 6.96 3gm1A1 ASN 963 HD22 0.01 -0.18 -0.03 -0.04 7.74 7.50 3gm1A1 ALA 964 H 0.03 0.27 -0.26 -0.55 8.40 7.89 3gm1A1 ALA 964 HA 0.05 0.04 0.73 -0.75 4.34 4.40 3gm1A1 ALA 964 HB3 0.01 0.02 0.15 -0.04 1.41 1.55 3gm1A1 VAL 965 H 0.02 0.12 0.11 -0.55 8.24 7.94 3gm1A1 VAL 965 HA 0.01 0.00 0.34 -0.75 4.13 3.73 3gm1A1 VAL 965 HB 0.00 -0.03 0.16 -0.04 2.12 2.22 3gm1A1 VAL 965 HG13 0.00 -0.02 -0.06 -0.04 0.97 0.85 3gm1A1 VAL 965 HG23 0.00 0.06 -0.13 -0.04 0.95 0.84 3gm1A1 THR 966 H 0.01 0.19 -0.67 -0.55 8.28 7.27 3gm1A1 THR 966 HA 0.01 0.28 0.95 -0.75 4.39 4.87 3gm1A1 THR 966 HB 0.01 -0.07 0.18 -0.04 4.32 4.39 3gm1A1 THR 966 HG23 0.01 0.08 -0.08 -0.04 1.22 1.19 3gm1A1 SER 967 H 0.01 0.17 0.13 -0.55 8.46 8.22 3gm1A1 SER 967 HA 0.01 0.11 0.34 -0.75 4.49 4.20 3gm1A1 SER 967 HB2 0.00 -0.04 0.13 -0.04 3.95 4.00 3gm1A1 SER 967 HB3 0.00 0.04 0.04 -0.04 3.93 3.97 3gm1A1 LEU 968 H 0.01 0.15 -0.09 -0.55 8.37 7.89 3gm1A1 LEU 968 HA 0.01 0.13 0.80 -0.75 4.35 4.53 3gm1A1 LEU 968 HB2 0.01 -0.01 0.15 -0.04 1.64 1.74 3gm1A1 LEU 968 HB3 0.00 0.05 0.05 -0.04 1.64 1.70 3gm1A1 LEU 968 HG 0.01 -0.10 0.05 -0.04 1.64 1.56 3gm1A1 LEU 968 HD13 0.01 0.03 -0.06 -0.04 0.93 0.87 3gm1A1 LEU 968 HD23 0.00 0.02 -0.02 -0.04 0.89 0.86 3gm1A1 SER 969 H 0.01 0.42 -0.64 -0.55 8.46 7.71 3gm1A1 SER 969 HA 0.03 0.54 0.53 -0.75 4.49 4.84 3gm1A1 SER 969 HB2 0.02 0.08 0.10 -0.04 3.95 4.10 3gm1A1 SER 969 HB3 0.02 -0.06 0.13 -0.04 3.93 3.98 3gm1A1 GLU 970 H 0.01 0.17 -0.08 -0.55 8.60 8.16 3gm1A1 GLU 970 HA 0.01 0.14 0.46 -0.75 4.29 4.15 3gm1A1 GLU 970 HB2 0.00 0.03 0.14 -0.04 2.09 2.22 3gm1A1 GLU 970 HB3 -0.00 0.01 -0.02 -0.04 1.99 1.95 3gm1A1 GLU 970 HG2 0.01 0.03 0.03 -0.04 2.34 2.37 3gm1A1 GLU 970 HG3 0.01 0.02 0.04 -0.04 2.34 2.36 3gm1A1 GLU 971 H 0.00 0.05 -0.21 -0.55 8.60 7.90 3gm1A1 GLU 971 HA -0.01 0.05 0.38 -0.75 4.29 3.96 3gm1A1 GLU 971 HB2 -0.00 0.02 0.11 -0.04 2.09 2.18 3gm1A1 GLU 971 HB3 0.00 0.01 0.12 -0.04 1.99 2.08 3gm1A1 GLU 971 HG2 -0.00 0.01 0.00 -0.04 2.34 2.31 3gm1A1 GLU 971 HG3 -0.00 0.03 -0.14 -0.04 2.34 2.19 3gm1A1 CYS 972 H 0.00 0.53 -0.33 -0.55 8.50 8.15 3gm1A1 CYS 972 HA -0.01 0.04 0.58 -0.75 4.58 4.43 3gm1A1 CYS 972 HB2 0.02 0.22 0.05 -0.04 2.97 3.22 3gm1A1 CYS 972 HB3 0.01 -0.02 -0.03 -0.04 2.97 2.89 3gm1A1 LYS 973 H -0.02 0.32 -0.18 -0.55 8.42 7.99 3gm1A1 LYS 973 HA -0.10 0.06 0.67 -0.75 4.32 4.20 3gm1A1 LYS 973 HB2 -0.03 0.11 0.18 -0.04 1.87 2.09 3gm1A1 LYS 973 HB3 -0.08 -0.05 0.05 -0.04 1.79 1.67 3gm1A1 LYS 973 HG2 -0.12 -0.05 0.03 -0.04 1.46 1.28 3gm1A1 LYS 973 HG3 0.01 0.29 0.15 -0.04 1.46 1.87 3gm1A1 LYS 973 HD2 -0.04 -0.06 -0.07 -0.04 1.69 1.49 3gm1A1 LYS 973 HD3 0.10 0.06 -0.03 -0.04 1.68 1.77 3gm1A1 LYS 973 HE2 0.07 -0.00 -0.05 -0.04 2.99 2.97 3gm1A1 LYS 973 HE3 0.02 -0.08 -0.01 -0.04 2.99 2.88 3gm1A1 ARG 974 H -0.02 0.47 -0.10 -0.55 8.46 8.26 3gm1A1 ARG 974 HA -0.03 0.04 0.53 -0.75 4.34 4.12 3gm1A1 ARG 974 HB2 -0.02 0.08 0.15 -0.04 1.90 2.07 3gm1A1 ARG 974 HB3 -0.02 0.01 -0.05 -0.04 1.80 1.70 3gm1A1 ARG 974 HG2 -0.03 -0.03 0.06 -0.04 1.67 1.64 3gm1A1 ARG 974 HG3 -0.02 0.01 0.03 -0.04 1.67 1.65 3gm1A1 ARG 974 HD2 -0.02 0.00 -0.00 -0.04 3.22 3.16 3gm1A1 ARG 974 HD3 -0.02 -0.00 -0.00 -0.04 3.22 3.15 3gm1A1 GLN 975 H -0.02 0.28 -0.45 -0.55 8.47 7.73 3gm1A1 GLN 975 HA -0.01 0.03 0.45 -0.75 4.36 4.07 3gm1A1 GLN 975 HB2 -0.02 0.21 0.19 -0.04 2.15 2.49 3gm1A1 GLN 975 HB3 -0.01 -0.05 0.04 -0.04 2.02 1.95 3gm1A1 GLN 975 HG2 -0.01 0.24 0.12 -0.04 2.40 2.71 3gm1A1 GLN 975 HG3 -0.01 -0.03 0.04 -0.04 2.39 2.35 3gm1A1 GLN 975 HE21 -0.01 -0.02 -0.02 -0.04 6.97 6.88 3gm1A1 GLN 975 HE22 -0.01 0.03 -0.02 -0.04 7.69 7.65 3gm1A1 MET 976 H -0.05 0.39 -0.18 -0.55 8.47 8.09 3gm1A1 MET 976 HA -0.04 0.03 0.55 -0.75 4.52 4.32 3gm1A1 MET 976 HB2 -0.11 0.14 0.23 -0.04 2.15 2.37 3gm1A1 MET 976 HB3 -0.10 -0.04 -0.04 -0.04 2.03 1.80 3gm1A1 MET 976 HG2 -0.06 -0.02 -0.09 -0.04 2.63 2.41 3gm1A1 MET 976 HG3 -0.08 0.21 -0.10 -0.04 2.56 2.55 3gm1A1 MET 976 HE3 -0.15 -0.01 -0.01 -0.04 2.10 1.88 3gm1A1 LEU 977 H -0.05 0.58 -0.08 -0.55 8.37 8.27 3gm1A1 LEU 977 HA -0.02 0.00 0.43 -0.75 4.35 4.02 3gm1A1 LEU 977 HB2 -0.03 0.10 0.15 -0.04 1.64 1.82 3gm1A1 LEU 977 HB3 -0.02 -0.04 0.05 -0.04 1.64 1.59 3gm1A1 LEU 977 HG -0.05 0.27 0.11 -0.04 1.64 1.93 3gm1A1 LEU 977 HD13 -0.03 -0.02 0.03 -0.04 0.93 0.87 3gm1A1 LEU 977 HD23 -0.04 -0.03 0.02 -0.04 0.89 0.80 3gm1A1 THR 978 H -0.02 0.54 -0.20 -0.55 8.28 8.06 3gm1A1 THR 978 HA 0.01 0.01 0.48 -0.75 4.39 4.14 3gm1A1 THR 978 HB -0.00 0.11 0.13 -0.04 4.32 4.52 3gm1A1 THR 978 HG23 0.01 -0.03 -0.04 -0.04 1.22 1.12 3gm1A1 ALA 979 H 0.00 0.56 -0.16 -0.55 8.40 8.25 3gm1A1 ALA 979 HA 0.01 -0.02 0.23 -0.75 4.34 3.81 3gm1A1 ALA 979 HB3 -0.00 0.03 0.09 -0.04 1.41 1.49 3gm1A1 SER 980 H 0.01 0.65 -0.09 -0.55 8.46 8.48 3gm1A1 SER 980 HA -0.01 0.02 0.49 -0.75 4.49 4.24 3gm1A1 SER 980 HB2 -0.00 -0.04 0.06 -0.04 3.95 3.92 3gm1A1 SER 980 HB3 -0.01 -0.01 0.11 -0.04 3.93 3.98 3gm1A1 HIS 981 H 0.10 0.59 -0.13 -0.55 8.41 8.42 3gm1A1 HIS 981 HA -0.02 -0.02 0.43 -0.75 4.63 4.27 3gm1A1 HIS 981 HB2 -0.02 0.03 0.17 -0.04 3.26 3.40 3gm1A1 HIS 981 HB3 -0.02 0.15 0.25 -0.04 3.20 3.53 3gm1A1 HIS 981 HD2 -0.01 0.02 -0.22 -0.04 6.97 6.72 3gm1A1 HIS 981 HE1 -0.01 -0.00 -0.01 -0.04 7.75 7.69 3gm1A1 THR 982 H 0.08 0.69 -0.09 -0.55 8.28 8.41 3gm1A1 THR 982 HA -0.01 -0.01 0.39 -0.75 4.39 4.01 3gm1A1 THR 982 HB 0.05 -0.06 0.08 -0.04 4.32 4.35 3gm1A1 THR 982 HG23 0.06 0.02 0.02 -0.04 1.22 1.27 3gm1A1 LEU 983 H -0.02 0.41 -0.38 -0.55 8.37 7.84 3gm1A1 LEU 983 HA -0.03 -0.02 0.52 -0.75 4.35 4.07 3gm1A1 LEU 983 HB2 -0.02 0.06 0.11 -0.04 1.64 1.75 3gm1A1 LEU 983 HB3 -0.02 0.22 0.29 -0.04 1.64 2.08 3gm1A1 LEU 983 HG -0.03 0.00 -0.07 -0.04 1.64 1.51 3gm1A1 LEU 983 HD13 -0.02 -0.03 -0.01 -0.04 0.93 0.83 3gm1A1 LEU 983 HD23 -0.01 -0.02 -0.11 -0.04 0.89 0.70 3gm1A1 ALA 984 H -0.10 0.57 -0.07 -0.55 8.40 8.26 3gm1A1 ALA 984 HA -0.07 -0.00 0.41 -0.75 4.34 3.92 3gm1A1 ALA 984 HB3 -0.14 0.03 0.13 -0.04 1.41 1.39 3gm1A1 VAL 985 H -0.24 0.59 -0.00 -0.55 8.24 8.05 3gm1A1 VAL 985 HA -0.10 -0.01 0.44 -0.75 4.13 3.71 3gm1A1 VAL 985 HB -0.10 0.10 0.15 -0.04 2.12 2.23 3gm1A1 VAL 985 HG13 -0.02 -0.01 -0.15 -0.04 0.97 0.75 3gm1A1 VAL 985 HG23 -0.23 0.02 0.04 -0.04 0.95 0.74 3gm1A1 ASP 986 H -0.06 0.57 -0.24 -0.55 8.40 8.13 3gm1A1 ASP 986 HA -0.02 -0.00 0.53 -0.75 4.63 4.38 3gm1A1 ASP 986 HB2 -0.03 0.17 0.18 -0.04 2.71 3.00 3gm1A1 ASP 986 HB3 -0.02 -0.06 -0.04 -0.04 2.70 2.54 3gm1A1 ALA 987 H -0.04 0.65 -0.06 -0.55 8.40 8.39 3gm1A1 ALA 987 HA -0.02 -0.02 0.42 -0.75 4.34 3.97 3gm1A1 ALA 987 HB3 -0.04 0.05 0.12 -0.04 1.41 1.50 3gm1A1 LYS 988 H -0.04 0.50 -0.27 -0.55 8.42 8.06 3gm1A1 LYS 988 HA -0.02 -0.00 0.49 -0.75 4.32 4.02 3gm1A1 LYS 988 HB2 -0.04 0.13 0.15 -0.04 1.87 2.07 3gm1A1 LYS 988 HB3 -0.02 0.06 0.04 -0.04 1.79 1.83 3gm1A1 LYS 988 HG2 -0.03 -0.03 0.02 -0.04 1.46 1.38 3gm1A1 LYS 988 HG3 -0.02 0.01 -0.01 -0.04 1.46 1.40 3gm1A1 LYS 988 HD2 0.00 -0.08 -0.07 -0.04 1.69 1.50 3gm1A1 LYS 988 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.58 3gm1A1 LYS 988 HE2 -0.00 0.01 -0.06 -0.04 2.99 2.89 3gm1A1 LYS 988 HE3 -0.00 0.04 -0.09 -0.04 2.99 2.90 3gm1A1 ASN 989 H -0.02 0.55 -0.05 -0.55 8.53 8.46 3gm1A1 ASN 989 HA -0.00 -0.03 0.45 -0.75 4.76 4.42 3gm1A1 ASN 989 HB2 -0.01 0.13 0.20 -0.04 2.88 3.16 3gm1A1 ASN 989 HB3 -0.00 -0.06 0.10 -0.04 2.79 2.78 3gm1A1 ASN 989 HD21 -0.01 -0.05 -0.01 -0.04 7.03 6.93 3gm1A1 ASN 989 HD22 -0.01 -0.02 -0.02 -0.04 7.74 7.66 3gm1A1 LEU 990 H -0.01 0.48 -0.37 -0.55 8.37 7.93 3gm1A1 LEU 990 HA 0.00 0.02 0.57 -0.75 4.35 4.19 3gm1A1 LEU 990 HB2 -0.01 0.01 0.04 -0.04 1.64 1.65 3gm1A1 LEU 990 HB3 -0.01 0.24 0.15 -0.04 1.64 1.98 3gm1A1 LEU 990 HG 0.00 -0.04 -0.27 -0.04 1.64 1.30 3gm1A1 LEU 990 HD13 0.00 -0.02 0.02 -0.04 0.93 0.89 3gm1A1 LEU 990 HD23 -0.00 -0.00 -0.09 -0.04 0.89 0.75 3gm1A1 LEU 991 H 0.00 0.53 -0.07 -0.55 8.37 8.28 3gm1A1 LEU 991 HA 0.03 -0.04 0.32 -0.75 4.35 3.91 3gm1A1 LEU 991 HB2 0.01 0.02 0.10 -0.04 1.64 1.73 3gm1A1 LEU 991 HB3 0.02 0.19 0.23 -0.04 1.64 2.03 3gm1A1 LEU 991 HG 0.09 -0.04 -0.21 -0.04 1.64 1.43 3gm1A1 LEU 991 HD13 0.14 -0.02 -0.07 -0.04 0.93 0.94 3gm1A1 LEU 991 HD23 0.11 0.01 -0.01 -0.04 0.89 0.95 3gm1A1 ASP 992 H 0.01 0.65 -0.12 -0.55 8.40 8.39 3gm1A1 ASP 992 HA 0.02 -0.04 0.42 -0.75 4.63 4.28 3gm1A1 ASP 992 HB2 0.01 0.10 0.16 -0.04 2.71 2.93 3gm1A1 ASP 992 HB3 0.01 -0.03 0.03 -0.04 2.70 2.67 3gm1A1 ALA 993 H 0.01 0.58 -0.10 -0.55 8.40 8.34 3gm1A1 ALA 993 HA 0.01 -0.03 0.38 -0.75 4.34 3.95 3gm1A1 ALA 993 HB3 0.00 0.02 0.07 -0.04 1.41 1.47 3gm1A1 VAL 994 H 0.01 0.58 -0.26 -0.55 8.24 8.03 3gm1A1 VAL 994 HA 0.01 -0.00 0.34 -0.75 4.13 3.72 3gm1A1 VAL 994 HB 0.03 0.11 0.14 -0.04 2.12 2.35 3gm1A1 VAL 994 HG13 0.02 -0.03 -0.09 -0.04 0.97 0.83 3gm1A1 VAL 994 HG23 0.01 0.05 -0.01 -0.04 0.95 0.96 3gm1A1 ASP 995 H 0.02 0.66 -0.11 -0.55 8.40 8.43 3gm1A1 ASP 995 HA 0.02 -0.02 0.45 -0.75 4.63 4.32 3gm1A1 ASP 995 HB2 0.02 0.19 0.26 -0.04 2.71 3.14 3gm1A1 ASP 995 HB3 0.01 -0.08 0.02 -0.04 2.70 2.60 3gm1A1 GLN 996 H 0.01 0.58 0.04 -0.55 8.47 8.56 3gm1A1 GLN 996 HA 0.00 -0.04 0.43 -0.75 4.36 4.00 3gm1A1 GLN 996 HB2 0.00 0.03 0.13 -0.04 2.15 2.27 3gm1A1 GLN 996 HB3 0.00 0.11 0.12 -0.04 2.02 2.21 3gm1A1 GLN 996 HG2 -0.00 -0.06 0.01 -0.04 2.40 2.31 3gm1A1 GLN 996 HG3 -0.00 -0.02 0.05 -0.04 2.39 2.38 3gm1A1 GLN 996 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.90 3gm1A1 GLN 996 HE22 0.00 0.02 -0.01 -0.04 7.69 7.66 3gm1A1 ALA 997 H 0.01 0.65 -0.24 -0.55 8.40 8.26 3gm1A1 ALA 997 HA 0.00 -0.05 0.40 -0.75 4.34 3.94 3gm1A1 ALA 997 HB3 0.01 0.02 0.05 -0.04 1.41 1.44 3gm1A1 LYS 998 H 0.01 0.61 -0.06 -0.55 8.42 8.43 3gm1A1 LYS 998 HA 0.01 0.11 0.42 -0.75 4.32 4.10 3gm1A1 LYS 998 HB2 0.01 0.12 0.18 -0.04 1.87 2.14 3gm1A1 LYS 998 HB3 0.02 -0.11 -0.15 -0.04 1.79 1.51 3gm1A1 LYS 998 HG2 0.02 0.04 -0.00 -0.04 1.46 1.47 3gm1A1 LYS 998 HG3 0.02 0.13 0.06 -0.04 1.46 1.62 3gm1A1 LYS 998 HD2 0.02 -0.03 -0.08 -0.04 1.69 1.55 3gm1A1 LYS 998 HD3 0.02 -0.04 -0.06 -0.04 1.68 1.57 3gm1A1 LYS 998 HE2 0.02 0.08 -0.02 -0.04 2.99 3.04 3gm1A1 LYS 998 HE3 0.03 -0.04 -0.04 -0.04 2.99 2.90 3gm1A1 VAL 999 H -0.00 0.56 -0.07 -0.55 8.24 8.17 3gm1A1 VAL 999 HA -0.03 -0.05 0.53 -0.75 4.13 3.83 3gm1A1 VAL 999 HB -0.01 0.13 0.20 -0.04 2.12 2.40 3gm1A1 VAL 999 HG13 -0.02 -0.01 -0.10 -0.04 0.97 0.80 3gm1A1 VAL 999 HG23 -0.02 0.01 -0.01 -0.04 0.95 0.89 3gm1A1 LEU 1000 H -0.01 0.77 0.07 -0.55 8.37 8.65 3gm1A1 LEU 1000 HA -0.01 -0.04 0.31 -0.75 4.35 3.86 3gm1A1 LEU 1000 HB2 -0.00 0.10 0.16 -0.04 1.64 1.85 3gm1A1 LEU 1000 HB3 -0.00 -0.08 0.10 -0.04 1.64 1.62 3gm1A1 LEU 1000 HG -0.00 0.05 0.09 -0.04 1.64 1.74 3gm1A1 LEU 1000 HD13 -0.00 -0.03 -0.05 -0.04 0.93 0.81 3gm1A1 LEU 1000 HD23 -0.00 -0.02 0.05 -0.04 0.89 0.87 3gm1A1 ALA 1001 H -0.01 0.27 -0.82 -0.55 8.40 7.30 3gm1A1 ALA 1001 HA -0.01 0.12 0.98 -0.75 4.34 4.68 3gm1A1 ALA 1001 HB3 0.00 -0.02 0.14 -0.04 1.41 1.49 3gm1A1 ASN 1002 H -0.02 0.51 -0.02 -0.55 8.53 8.45 3gm1A1 ASN 1002 HA -0.05 -0.01 0.41 -0.75 4.76 4.35 3gm1A1 ASN 1002 HB2 -0.01 0.07 -0.00 -0.04 2.88 2.90 3gm1A1 ASN 1002 HB3 -0.03 -0.05 0.17 -0.04 2.79 2.84 3gm1A1 ASN 1002 HD21 -0.01 -0.03 -0.02 -0.04 7.03 6.93 3gm1A1 ASN 1002 HD22 -0.01 0.00 -0.05 -0.04 7.74 7.64 3gm1A1 LEU 1003 H -0.02 0.56 -0.02 -0.55 8.37 8.34 3gm1A1 LEU 1003 HA 0.04 0.14 0.74 -0.75 4.35 4.52 3gm1A1 LEU 1003 HB2 0.01 0.15 0.01 -0.04 1.64 1.77 3gm1A1 LEU 1003 HB3 0.02 -0.17 0.00 -0.04 1.64 1.45 3gm1A1 LEU 1003 HG 0.03 -0.12 0.07 -0.04 1.64 1.59 3gm1A1 LEU 1003 HD13 0.04 -0.00 0.08 -0.04 0.93 1.01 3gm1A1 LEU 1003 HD23 0.01 -0.00 0.08 -0.04 0.89 0.94 3gm1A1 ALA 1004 H -0.05 0.07 -0.08 -0.55 8.40 7.80 3gm1A1 ALA 1004 HA 0.07 0.10 0.55 -0.75 4.34 4.31 3gm1A1 ALA 1004 HB3 -0.02 -0.02 -0.11 -0.04 1.41 1.22 3gm1A1 HIS 1005 H 0.11 0.15 0.21 -0.55 8.41 8.33 3gm1A1 HIS 1005 HA -0.01 0.22 0.84 -0.75 4.63 4.92 3gm1A1 HIS 1005 HB2 -0.02 -0.10 0.06 -0.04 3.26 3.16 3gm1A1 HIS 1005 HB3 -0.02 0.08 0.03 -0.04 3.20 3.26 3gm1A1 HIS 1005 HD2 -0.01 0.14 -0.21 -0.04 6.97 6.84 3gm1A1 HIS 1005 HE1 -0.01 -0.03 -0.04 -0.04 7.75 7.62 3gm1A1 PRO 1006 HA -0.00 0.17 0.54 -0.51 4.44 4.64 3gm1A1 PRO 1006 HB2 0.00 0.11 0.01 -0.04 2.28 2.37 3gm1A1 PRO 1006 HB3 -0.01 0.00 0.10 -0.04 2.02 2.08 3gm1A1 PRO 1006 HG2 0.03 0.06 0.01 -0.04 2.03 2.09 3gm1A1 PRO 1006 HG3 0.01 0.03 0.06 -0.04 2.03 2.09 3gm1A1 PRO 1006 HD2 0.09 0.08 0.20 -0.04 3.68 4.01 3gm1A1 PRO 1006 HD3 -0.02 0.16 0.19 -0.04 3.65 3.94 3gm1A1 PRO 1007 HA -0.03 -0.12 0.09 -0.51 4.44 3.87 3gm1A1 PRO 1007 HB2 -0.01 0.07 -0.05 -0.04 2.28 2.24 3gm1A1 PRO 1007 HB3 -0.03 -0.00 0.00 -0.04 2.02 1.95 3gm1A1 PRO 1007 HG2 -0.02 0.03 -0.02 -0.04 2.03 1.98 3gm1A1 PRO 1007 HG3 -0.04 0.02 -0.24 -0.04 2.03 1.73 3gm1A1 PRO 1007 HD2 -0.01 0.09 0.09 -0.04 3.68 3.81 3gm1A1 PRO 1007 HD3 -0.02 0.39 0.01 -0.04 3.65 3.99 3gm1A1 ALA 1008 H -0.02 -0.06 0.07 -0.55 8.40 7.85 3gm1A1 ALA 1008 HA -0.00 0.29 0.51 -0.75 4.34 4.38 3gm1A1 ALA 1008 HB3 -0.01 0.01 0.06 -0.04 1.41 1.43