============================================================================= 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. HIS 1 0.900 61.404 -29.075 56.441 -99.200 -91.000 TYR 4 0.840 64.683 -29.152 46.072 -99.200 -91.000 PHE 11 1.000 56.258 -15.073 44.883 -99.200 -91.000 PHE 17 1.000 39.917 -10.552 41.403 -99.200 -91.000 PHE 20 1.000 35.918 -7.757 38.223 -99.200 -91.000 TYR 21 0.840 35.657 -9.251 46.804 -99.200 -91.000 PHE 44 1.000 46.616 -17.316 35.317 -99.200 -91.000 PHE 53 1.000 54.554 -23.765 30.110 -99.200 -91.000 TYR 66 0.840 49.255 -20.228 39.238 -99.200 -91.000 TYR 78 0.840 72.448 -22.385 37.140 -99.200 -91.000 HIS 80 0.900 66.198 -24.968 37.054 -99.200 -91.000 PHE 87 1.000 53.398 -21.751 34.507 -99.200 -91.000 TYR 89 0.840 57.228 -13.901 27.623 -99.200 -91.000 HIS 101 0.900 36.056 -15.738 25.520 -99.200 -91.000 PHE 103 1.000 32.235 -8.270 26.864 -99.200 -91.000 PHE 106 1.000 40.887 -8.473 35.973 -99.200 -91.000 HIS 114 0.900 68.907 -17.736 39.218 -99.200 -91.000 TYR 129 0.840 56.577 -28.992 48.723 -99.200 -91.000 TRP 132 1.040 59.447 -21.273 54.697 -99.200 -91.000 TRP6 132 1.020 58.518 -23.439 54.729 -99.200 -91.000 TYR 166 0.840 64.092 -15.218 27.502 -99.200 -91.000 TYR 185 0.840 69.830 -5.643 34.864 -99.200 -91.000 PHE 186 1.000 61.015 -3.384 34.565 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u0hB1 HIS 879 HA 0.10 -0.16 0.21 -0.75 4.63 4.03 1u0hB1 HIS 879 HB2 0.15 0.42 0.07 -0.04 3.26 3.87 1u0hB1 HIS 879 HB3 0.14 -0.22 0.17 -0.04 3.20 3.24 1u0hB1 HIS 879 HD2 0.01 -0.04 0.14 -0.04 6.97 7.04 1u0hB1 HIS 879 HE1 -0.20 -0.02 0.02 -0.04 7.75 7.51 1u0hB1 GLN 880 H 0.15 0.00 0.03 -0.55 8.47 8.10 1u0hB1 GLN 880 HA 0.02 0.16 0.65 -0.75 4.36 4.43 1u0hB1 GLN 880 HB2 -0.09 -0.03 0.16 -0.04 2.15 2.15 1u0hB1 GLN 880 HB3 -0.01 -0.01 0.07 -0.04 2.02 2.03 1u0hB1 GLN 880 HG2 0.02 -0.05 -0.04 -0.04 2.40 2.28 1u0hB1 GLN 880 HG3 -0.28 -0.05 -0.41 -0.04 2.39 1.61 1u0hB1 GLN 880 HE21 -0.51 0.27 0.02 -0.04 6.97 6.70 1u0hB1 GLN 880 HE22 -1.04 -0.08 -0.20 -0.04 7.69 6.33 1u0hB1 SER 881 H -0.07 0.21 0.21 -0.55 8.46 8.27 1u0hB1 SER 881 HA 0.16 0.01 1.06 -0.75 4.49 4.97 1u0hB1 SER 881 HB2 0.05 0.20 0.20 -0.04 3.95 4.36 1u0hB1 SER 881 HB3 0.00 0.01 -0.01 -0.04 3.93 3.89 1u0hB1 TYR 882 H 0.42 0.14 0.17 -0.55 8.29 8.46 1u0hB1 TYR 882 HA 0.01 0.26 0.81 -0.75 4.56 4.88 1u0hB1 TYR 882 HB2 0.03 -0.09 -0.03 -0.04 3.06 2.93 1u0hB1 TYR 882 HB3 0.01 -0.07 0.04 -0.04 2.98 2.92 1u0hB1 TYR 882 HD2 0.02 -0.08 -0.02 -0.04 7.15 7.03 1u0hB1 TYR 882 HE2 0.05 0.11 -0.01 -0.04 6.85 6.96 1u0hB1 ASP 883 H 0.12 0.14 0.16 -0.55 8.40 8.27 1u0hB1 ASP 883 HA 0.07 0.18 0.87 -0.75 4.63 5.00 1u0hB1 ASP 883 HB2 0.04 -0.00 0.07 -0.04 2.71 2.78 1u0hB1 ASP 883 HB3 0.05 0.00 0.07 -0.04 2.70 2.78 1u0hB1 CYS 884 H 0.12 0.08 -0.08 -0.55 8.50 8.07 1u0hB1 CYS 884 HA 0.10 0.07 0.52 -0.75 4.58 4.52 1u0hB1 CYS 884 HB2 0.02 0.06 -0.25 -0.04 2.97 2.76 1u0hB1 CYS 884 HB3 -0.04 -0.00 0.11 -0.04 2.97 3.00 1u0hB1 VAL 885 H 0.07 0.58 0.15 -0.55 8.24 8.50 1u0hB1 VAL 885 HA 0.08 0.27 0.92 -0.75 4.13 4.64 1u0hB1 VAL 885 HB -0.03 0.01 -0.06 -0.04 2.12 2.01 1u0hB1 VAL 885 HG13 -0.12 -0.01 -0.36 -0.04 0.97 0.44 1u0hB1 VAL 885 HG23 -0.11 0.01 -0.25 -0.04 0.95 0.56 1u0hB1 CYS 886 H -0.00 0.89 0.30 -0.55 8.50 9.13 1u0hB1 CYS 886 HA 0.03 0.23 1.11 -0.75 4.58 5.20 1u0hB1 CYS 886 HB2 -0.26 -0.06 -0.01 -0.04 2.97 2.59 1u0hB1 CYS 886 HB3 -0.12 -0.07 0.25 -0.04 2.97 2.99 1u0hB1 VAL 887 H 0.03 0.34 0.23 -0.55 8.24 8.29 1u0hB1 VAL 887 HA -0.08 0.18 1.01 -0.75 4.13 4.49 1u0hB1 VAL 887 HB 0.09 -0.04 0.00 -0.04 2.12 2.14 1u0hB1 VAL 887 HG13 -0.05 0.04 -0.05 -0.04 0.97 0.86 1u0hB1 VAL 887 HG23 -0.02 -0.00 -0.20 -0.04 0.95 0.69 1u0hB1 MET 888 H -0.14 0.56 0.28 -0.55 8.47 8.62 1u0hB1 MET 888 HA 0.10 0.37 1.11 -0.75 4.52 5.34 1u0hB1 MET 888 HB2 -0.00 -0.02 -0.18 -0.04 2.15 1.91 1u0hB1 MET 888 HB3 -0.01 -0.08 -0.03 -0.04 2.03 1.87 1u0hB1 MET 888 HG2 0.06 0.05 -0.16 -0.04 2.63 2.54 1u0hB1 MET 888 HG3 0.02 -0.03 -0.12 -0.04 2.56 2.39 1u0hB1 MET 888 HE3 0.15 -0.03 -0.25 -0.04 2.10 1.93 1u0hB1 PHE 889 H 0.23 0.37 0.25 -0.55 8.34 8.64 1u0hB1 PHE 889 HA 0.04 0.33 1.06 -0.75 4.62 5.30 1u0hB1 PHE 889 HB2 0.01 0.07 0.11 -0.04 3.15 3.29 1u0hB1 PHE 889 HB3 0.02 -0.03 -0.04 -0.04 3.06 2.96 1u0hB1 PHE 889 HD2 -0.01 0.04 -0.25 -0.04 7.28 7.02 1u0hB1 PHE 889 HE2 -0.04 -0.03 -0.10 -0.04 7.38 7.16 1u0hB1 PHE 889 HZ -0.07 -0.01 -0.08 -0.04 7.32 7.13 1u0hB1 ALA 890 H 0.15 0.57 0.26 -0.55 8.40 8.84 1u0hB1 ALA 890 HA 0.08 0.36 1.03 -0.75 4.34 5.06 1u0hB1 ALA 890 HB3 0.03 -0.02 0.04 -0.04 1.41 1.41 1u0hB1 SER 891 H 0.08 0.70 0.35 -0.55 8.46 9.05 1u0hB1 SER 891 HA 0.08 0.31 1.23 -0.75 4.49 5.35 1u0hB1 SER 891 HB2 0.06 -0.05 -0.06 -0.04 3.95 3.87 1u0hB1 SER 891 HB3 0.10 -0.03 -0.10 -0.04 3.93 3.86 1u0hB1 ILE 892 H 0.03 0.31 0.11 -0.55 8.25 8.14 1u0hB1 ILE 892 HA 0.09 0.36 0.97 -0.75 4.18 4.85 1u0hB1 ILE 892 HB -0.06 -0.05 0.25 -0.04 1.89 1.99 1u0hB1 ILE 892 HG12 0.02 0.04 -0.19 -0.04 1.49 1.32 1u0hB1 ILE 892 HG13 -0.02 0.05 -0.11 -0.04 1.21 1.10 1u0hB1 ILE 892 HG23 -0.00 -0.02 -0.05 -0.04 0.93 0.82 1u0hB1 ILE 892 HD13 -0.30 0.00 -0.03 -0.04 0.88 0.51 1u0hB1 PRO 893 HA 0.10 0.06 0.45 -0.51 4.44 4.55 1u0hB1 PRO 893 HB2 0.09 0.03 0.02 -0.04 2.28 2.37 1u0hB1 PRO 893 HB3 0.07 0.08 0.06 -0.04 2.02 2.19 1u0hB1 PRO 893 HG2 0.06 0.09 -0.03 -0.04 2.03 2.11 1u0hB1 PRO 893 HG3 0.07 0.05 -0.07 -0.04 2.03 2.03 1u0hB1 PRO 893 HD2 0.11 0.16 0.22 -0.04 3.68 4.13 1u0hB1 PRO 893 HD3 0.08 0.43 -0.07 -0.04 3.65 4.04 1u0hB1 ASP 894 H 0.20 0.20 -0.14 -0.55 8.40 8.12 1u0hB1 ASP 894 HA 0.16 0.11 0.38 -0.75 4.63 4.53 1u0hB1 ASP 894 HB2 0.52 -0.01 -0.04 -0.04 2.71 3.14 1u0hB1 ASP 894 HB3 0.12 0.05 0.11 -0.04 2.70 2.94 1u0hB1 PHE 895 H 0.32 0.39 -0.62 -0.55 8.34 7.87 1u0hB1 PHE 895 HA 0.38 0.12 0.65 -0.75 4.62 5.01 1u0hB1 PHE 895 HB2 -0.12 0.02 0.09 -0.04 3.15 3.10 1u0hB1 PHE 895 HB3 0.02 0.03 0.09 -0.04 3.06 3.16 1u0hB1 PHE 895 HD2 -0.36 0.00 -0.15 -0.04 7.28 6.74 1u0hB1 PHE 895 HE2 -0.13 0.01 -0.09 -0.04 7.38 7.13 1u0hB1 PHE 895 HZ 0.12 0.05 -0.20 -0.04 7.32 7.25 1u0hB1 LYS 896 H 0.24 0.24 0.03 -0.55 8.42 8.38 1u0hB1 LYS 896 HA 0.20 0.02 0.30 -0.75 4.32 4.08 1u0hB1 LYS 896 HB2 0.13 -0.03 0.14 -0.04 1.87 2.07 1u0hB1 LYS 896 HB3 0.11 0.06 0.04 -0.04 1.79 1.96 1u0hB1 LYS 896 HG2 0.11 0.06 -0.01 -0.04 1.46 1.58 1u0hB1 LYS 896 HG3 0.10 -0.04 0.06 -0.04 1.46 1.55 1u0hB1 LYS 896 HD2 0.07 0.02 -0.04 -0.04 1.69 1.70 1u0hB1 LYS 896 HD3 0.06 -0.01 -0.01 -0.04 1.68 1.69 1u0hB1 LYS 896 HE2 0.06 -0.03 0.01 -0.04 2.99 2.99 1u0hB1 LYS 896 HE3 0.07 0.01 0.03 -0.04 2.99 3.06 1u0hB1 GLU 897 H 0.13 0.06 -0.60 -0.55 8.60 7.64 1u0hB1 GLU 897 HA 0.05 0.12 0.53 -0.75 4.29 4.24 1u0hB1 GLU 897 HB2 0.04 -0.00 0.01 -0.04 2.09 2.10 1u0hB1 GLU 897 HB3 0.07 -0.04 0.02 -0.04 1.99 2.00 1u0hB1 GLU 897 HG2 0.13 0.10 0.03 -0.04 2.34 2.56 1u0hB1 GLU 897 HG3 0.10 0.05 -0.08 -0.04 2.34 2.36 1u0hB1 PHE 898 H 0.18 0.22 -0.02 -0.55 8.34 8.16 1u0hB1 PHE 898 HA -0.07 -0.03 0.30 -0.75 4.62 4.07 1u0hB1 PHE 898 HB2 0.08 0.05 0.19 -0.04 3.15 3.42 1u0hB1 PHE 898 HB3 -0.49 0.03 0.15 -0.04 3.06 2.71 1u0hB1 PHE 898 HD2 -0.24 -0.00 -0.11 -0.04 7.28 6.89 1u0hB1 PHE 898 HE2 0.05 -0.01 -0.01 -0.04 7.38 7.37 1u0hB1 PHE 898 HZ 0.09 0.02 -0.02 -0.04 7.32 7.38 1u0hB1 TYR 899 H -0.01 0.43 -0.44 -0.55 8.29 7.72 1u0hB1 TYR 899 HA -0.13 -0.14 0.42 -0.75 4.56 3.95 1u0hB1 TYR 899 HB2 -0.06 -0.06 -0.00 -0.04 3.06 2.90 1u0hB1 TYR 899 HB3 -0.00 0.17 0.06 -0.04 2.98 3.17 1u0hB1 TYR 899 HD2 0.08 -0.03 -0.06 -0.04 7.15 7.09 1u0hB1 TYR 899 HE2 0.06 0.14 0.04 -0.04 6.85 7.04 1u0hB1 THR 900 H -0.54 0.09 0.30 -0.55 8.28 7.58 1u0hB1 THR 900 HA -0.29 0.22 0.84 -0.75 4.39 4.40 1u0hB1 THR 900 HB -0.29 -0.16 0.09 -0.04 4.32 3.92 1u0hB1 THR 900 HG23 -0.17 -0.03 -0.05 -0.04 1.22 0.94 1u0hB1 GLU 901 H -0.21 0.26 0.01 -0.55 8.60 8.11 1u0hB1 GLU 901 HA -0.22 0.09 0.77 -0.75 4.29 4.17 1u0hB1 GLU 901 HB2 -0.09 0.02 0.14 -0.04 2.09 2.13 1u0hB1 GLU 901 HB3 -0.06 0.00 0.06 -0.04 1.99 1.95 1u0hB1 GLU 901 HG2 -0.21 0.10 -0.35 -0.04 2.34 1.84 1u0hB1 GLU 901 HG3 -0.12 0.01 -0.19 -0.04 2.34 2.00 1u0hB1 SER 902 H -0.13 0.15 -0.08 -0.55 8.46 7.85 1u0hB1 SER 902 HA -0.06 0.32 0.94 -0.75 4.49 4.93 1u0hB1 SER 902 HB2 -0.06 0.04 0.12 -0.04 3.95 4.01 1u0hB1 SER 902 HB3 -0.09 0.13 -0.02 -0.04 3.93 3.91 1u0hB1 ASP 903 H -0.04 0.26 0.15 -0.55 8.40 8.23 1u0hB1 ASP 903 HA -0.02 0.09 0.34 -0.75 4.63 4.28 1u0hB1 ASP 903 HB2 -0.02 -0.00 0.11 -0.04 2.71 2.76 1u0hB1 ASP 903 HB3 -0.02 0.07 0.06 -0.04 2.70 2.78 1u0hB1 VAL 904 H -0.04 0.02 -0.34 -0.55 8.24 7.33 1u0hB1 VAL 904 HA -0.02 0.14 0.39 -0.75 4.13 3.88 1u0hB1 VAL 904 HB -0.05 -0.03 0.01 -0.04 2.12 2.01 1u0hB1 VAL 904 HG13 -0.03 0.03 -0.00 -0.04 0.97 0.93 1u0hB1 VAL 904 HG23 -0.04 -0.01 0.04 -0.04 0.95 0.90 1u0hB1 ASN 905 H -0.06 0.08 -0.18 -0.55 8.53 7.83 1u0hB1 ASN 905 HA -0.02 0.27 0.77 -0.75 4.76 5.04 1u0hB1 ASN 905 HB2 -0.04 -0.11 0.23 -0.04 2.88 2.92 1u0hB1 ASN 905 HB3 -0.07 0.11 0.08 -0.04 2.79 2.87 1u0hB1 ASN 905 HD21 -0.20 -0.13 -0.29 -0.04 7.03 6.37 1u0hB1 ASN 905 HD22 -0.17 0.14 0.03 -0.04 7.74 7.70 1u0hB1 LYS 906 H -0.01 0.47 -0.64 -0.55 8.42 7.68 1u0hB1 LYS 906 HA -0.00 0.14 0.29 -0.75 4.32 4.00 1u0hB1 LYS 906 HB2 0.02 -0.14 -0.06 -0.04 1.87 1.65 1u0hB1 LYS 906 HB3 0.02 0.06 0.17 -0.04 1.79 2.00 1u0hB1 LYS 906 HG2 0.01 -0.02 -0.12 -0.04 1.46 1.29 1u0hB1 LYS 906 HG3 0.02 0.01 -0.04 -0.04 1.46 1.41 1u0hB1 LYS 906 HD2 0.01 -0.01 0.05 -0.04 1.69 1.70 1u0hB1 LYS 906 HD3 0.00 0.11 0.09 -0.04 1.68 1.84 1u0hB1 LYS 906 HE2 0.01 0.00 0.04 -0.04 2.99 3.00 1u0hB1 LYS 906 HE3 0.01 0.05 0.05 -0.04 2.99 3.06 1u0hB1 GLU 907 H -0.03 0.43 -0.44 -0.55 8.60 8.02 1u0hB1 GLU 907 HA -0.05 -0.10 0.07 -0.75 4.29 3.45 1u0hB1 GLU 907 HB2 0.01 0.27 -0.24 -0.04 2.09 2.08 1u0hB1 GLU 907 HB3 0.02 0.01 0.24 -0.04 1.99 2.23 1u0hB1 GLU 907 HG2 0.01 0.03 -0.09 -0.04 2.34 2.25 1u0hB1 GLU 907 HG3 -0.01 0.02 -0.09 -0.04 2.34 2.22 1u0hB1 GLY 908 H -0.09 0.08 0.07 -0.55 8.43 7.95 1u0hB1 GLY 908 HA2 -0.21 0.07 0.51 -0.51 4.01 3.87 1u0hB1 GLY 908 HA3 -0.17 0.11 0.54 -0.51 4.01 3.98 1u0hB1 LEU 909 H 0.04 0.41 -0.24 -0.55 8.37 8.03 1u0hB1 LEU 909 HA 0.12 0.14 0.60 -0.75 4.35 4.45 1u0hB1 LEU 909 HB2 0.06 0.14 0.06 -0.04 1.64 1.86 1u0hB1 LEU 909 HB3 0.04 -0.04 0.07 -0.04 1.64 1.67 1u0hB1 LEU 909 HG 0.06 -0.06 -0.41 -0.04 1.64 1.19 1u0hB1 LEU 909 HD13 0.05 0.00 -0.00 -0.04 0.93 0.94 1u0hB1 LEU 909 HD23 0.03 0.00 -0.05 -0.04 0.89 0.84 1u0hB1 GLU 910 H 0.05 0.27 -0.01 -0.55 8.60 8.36 1u0hB1 GLU 910 HA 0.08 0.09 0.30 -0.75 4.29 4.02 1u0hB1 GLU 910 HB2 0.04 -0.04 0.10 -0.04 2.09 2.15 1u0hB1 GLU 910 HB3 0.08 0.07 0.06 -0.04 1.99 2.16 1u0hB1 GLU 910 HG2 0.03 -0.06 -0.04 -0.04 2.34 2.22 1u0hB1 GLU 910 HG3 0.03 0.08 0.05 -0.04 2.34 2.46 1u0hB1 CYS 911 H 0.13 0.07 -0.60 -0.55 8.50 7.54 1u0hB1 CYS 911 HA 0.43 0.11 0.46 -0.75 4.58 4.82 1u0hB1 CYS 911 HB2 0.37 0.14 0.09 -0.04 2.97 3.53 1u0hB1 CYS 911 HB3 0.42 0.03 -0.03 -0.04 2.97 3.35 1u0hB1 LEU 912 H 0.29 0.43 -0.06 -0.55 8.37 8.48 1u0hB1 LEU 912 HA 0.21 -0.01 0.41 -0.75 4.35 4.22 1u0hB1 LEU 912 HB2 0.14 0.14 0.18 -0.04 1.64 2.05 1u0hB1 LEU 912 HB3 0.08 -0.04 0.08 -0.04 1.64 1.71 1u0hB1 LEU 912 HG 0.33 0.14 0.18 -0.04 1.64 2.24 1u0hB1 LEU 912 HD13 0.11 -0.01 0.04 -0.04 0.93 1.02 1u0hB1 LEU 912 HD23 0.00 -0.02 0.02 -0.04 0.89 0.85 1u0hB1 ARG 913 H 0.15 0.35 -0.65 -0.55 8.46 7.75 1u0hB1 ARG 913 HA 0.05 0.04 0.38 -0.75 4.34 4.05 1u0hB1 ARG 913 HB2 0.07 -0.01 -0.00 -0.04 1.90 1.91 1u0hB1 ARG 913 HB3 0.10 0.25 0.11 -0.04 1.80 2.21 1u0hB1 ARG 913 HG2 0.05 -0.01 -0.19 -0.04 1.67 1.48 1u0hB1 ARG 913 HG3 0.04 -0.03 0.02 -0.04 1.67 1.66 1u0hB1 ARG 913 HD2 0.06 0.02 -0.03 -0.04 3.22 3.23 1u0hB1 ARG 913 HD3 0.04 -0.00 -0.03 -0.04 3.22 3.18 1u0hB1 LEU 914 H 0.17 0.41 -0.13 -0.55 8.37 8.27 1u0hB1 LEU 914 HA 0.05 0.05 0.48 -0.75 4.35 4.18 1u0hB1 LEU 914 HB2 0.18 0.04 0.15 -0.04 1.64 1.97 1u0hB1 LEU 914 HB3 0.22 0.13 0.20 -0.04 1.64 2.14 1u0hB1 LEU 914 HG -0.02 -0.06 -0.24 -0.04 1.64 1.29 1u0hB1 LEU 914 HD13 0.05 -0.01 0.05 -0.04 0.93 0.98 1u0hB1 LEU 914 HD23 -0.06 -0.00 -0.03 -0.04 0.89 0.75 1u0hB1 LEU 915 H 0.15 0.55 -0.08 -0.55 8.37 8.44 1u0hB1 LEU 915 HA -0.30 -0.01 0.38 -0.75 4.35 3.67 1u0hB1 LEU 915 HB2 -0.44 -0.01 0.06 -0.04 1.64 1.20 1u0hB1 LEU 915 HB3 -0.10 0.11 0.10 -0.04 1.64 1.71 1u0hB1 LEU 915 HG -0.31 -0.00 -0.20 -0.04 1.64 1.08 1u0hB1 LEU 915 HD13 -0.79 -0.02 0.05 -0.04 0.93 0.12 1u0hB1 LEU 915 HD23 -0.52 0.02 -0.06 -0.04 0.89 0.29 1u0hB1 ASN 916 H -0.02 0.60 -0.33 -0.55 8.53 8.23 1u0hB1 ASN 916 HA -0.08 -0.02 0.36 -0.75 4.76 4.26 1u0hB1 ASN 916 HB2 -0.02 0.02 0.10 -0.04 2.88 2.95 1u0hB1 ASN 916 HB3 -0.01 0.15 0.15 -0.04 2.79 3.05 1u0hB1 ASN 916 HD21 -0.01 -0.04 -0.09 -0.04 7.03 6.86 1u0hB1 ASN 916 HD22 -0.00 0.05 -0.07 -0.04 7.74 7.67 1u0hB1 GLU 917 H -0.04 0.48 -0.25 -0.55 8.60 8.24 1u0hB1 GLU 917 HA -0.05 -0.01 0.39 -0.75 4.29 3.87 1u0hB1 GLU 917 HB2 -0.04 0.22 0.25 -0.04 2.09 2.47 1u0hB1 GLU 917 HB3 -0.05 -0.06 0.03 -0.04 1.99 1.87 1u0hB1 GLU 917 HG2 -0.00 0.15 0.11 -0.04 2.34 2.55 1u0hB1 GLU 917 HG3 0.00 -0.03 0.05 -0.04 2.34 2.32 1u0hB1 ILE 918 H -0.18 0.55 -0.09 -0.55 8.25 7.98 1u0hB1 ILE 918 HA -0.30 -0.01 0.27 -0.75 4.18 3.38 1u0hB1 ILE 918 HB -0.45 0.12 0.16 -0.04 1.89 1.68 1u0hB1 ILE 918 HG12 -0.25 -0.04 0.01 -0.04 1.49 1.17 1u0hB1 ILE 918 HG13 -0.20 0.18 0.08 -0.04 1.21 1.23 1u0hB1 ILE 918 HG23 -0.92 -0.02 -0.17 -0.04 0.93 -0.22 1u0hB1 ILE 918 HD13 -0.42 -0.04 -0.08 -0.04 0.88 0.30 1u0hB1 ILE 919 H -0.29 0.72 -0.04 -0.55 8.25 8.10 1u0hB1 ILE 919 HA -0.30 -0.02 0.37 -0.75 4.18 3.48 1u0hB1 ILE 919 HB -0.09 0.09 0.06 -0.04 1.89 1.91 1u0hB1 ILE 919 HG12 -0.26 0.26 0.04 -0.04 1.49 1.49 1u0hB1 ILE 919 HG13 -0.14 -0.02 -0.06 -0.04 1.21 0.95 1u0hB1 ILE 919 HG23 0.06 -0.02 -0.07 -0.04 0.93 0.86 1u0hB1 ILE 919 HD13 -0.16 -0.03 -0.09 -0.04 0.88 0.56 1u0hB1 ALA 920 H -0.10 0.64 -0.26 -0.55 8.40 8.14 1u0hB1 ALA 920 HA 0.02 -0.01 0.50 -0.75 4.34 4.09 1u0hB1 ALA 920 HB3 -0.02 0.03 0.12 -0.04 1.41 1.51 1u0hB1 ASP 921 H -0.07 0.74 0.03 -0.55 8.40 8.56 1u0hB1 ASP 921 HA 0.03 -0.01 0.33 -0.75 4.63 4.23 1u0hB1 ASP 921 HB2 -0.00 0.12 0.05 -0.04 2.71 2.84 1u0hB1 ASP 921 HB3 0.07 -0.06 0.02 -0.04 2.70 2.68 1u0hB1 PHE 922 H 0.07 0.36 -0.56 -0.55 8.34 7.66 1u0hB1 PHE 922 HA -0.25 0.05 0.46 -0.75 4.62 4.13 1u0hB1 PHE 922 HB2 -0.23 0.19 0.12 -0.04 3.15 3.19 1u0hB1 PHE 922 HB3 -0.88 -0.10 -0.04 -0.04 3.06 2.01 1u0hB1 PHE 922 HD2 -0.53 -0.07 -0.20 -0.04 7.28 6.44 1u0hB1 PHE 922 HE2 -0.19 -0.03 -0.15 -0.04 7.38 6.97 1u0hB1 PHE 922 HZ -0.17 -0.05 -0.08 -0.04 7.32 6.98 1u0hB1 ASP 923 H 0.15 0.43 -0.12 -0.55 8.40 8.32 1u0hB1 ASP 923 HA 0.24 -0.01 0.48 -0.75 4.63 4.58 1u0hB1 ASP 923 HB2 0.09 0.12 0.10 -0.04 2.71 2.98 1u0hB1 ASP 923 HB3 0.11 -0.07 0.11 -0.04 2.70 2.81 1u0hB1 ASP 924 H 0.08 0.39 -0.46 -0.55 8.40 7.87 1u0hB1 ASP 924 HA 0.07 0.04 0.41 -0.75 4.63 4.39 1u0hB1 ASP 924 HB2 0.05 0.16 0.03 -0.04 2.71 2.91 1u0hB1 ASP 924 HB3 0.04 -0.05 0.13 -0.04 2.70 2.78 1u0hB1 LEU 925 H 0.12 0.11 -1.09 -0.55 8.37 6.96 1u0hB1 LEU 925 HA 0.16 0.14 0.74 -0.75 4.35 4.64 1u0hB1 LEU 925 HB2 0.05 0.27 0.09 -0.04 1.64 2.01 1u0hB1 LEU 925 HB3 0.08 -0.10 -0.05 -0.04 1.64 1.52 1u0hB1 LEU 925 HG -0.08 0.12 -0.15 -0.04 1.64 1.49 1u0hB1 LEU 925 HD13 -0.69 -0.00 -0.14 -0.04 0.93 0.06 1u0hB1 LEU 925 HD23 0.06 -0.01 -0.05 -0.04 0.89 0.85 1u0hB1 LEU 926 H 0.18 0.21 0.04 -0.55 8.37 8.26 1u0hB1 LEU 926 HA 0.14 0.06 0.35 -0.75 4.35 4.15 1u0hB1 LEU 926 HB2 0.09 0.11 0.09 -0.04 1.64 1.90 1u0hB1 LEU 926 HB3 0.05 0.04 0.10 -0.04 1.64 1.79 1u0hB1 LEU 926 HG 0.24 -0.00 0.14 -0.04 1.64 1.98 1u0hB1 LEU 926 HD13 0.13 0.00 0.07 -0.04 0.93 1.09 1u0hB1 LEU 926 HD23 -0.02 -0.01 -0.09 -0.04 0.89 0.74 1u0hB1 SER 927 H 0.11 0.11 -0.73 -0.55 8.46 7.40 1u0hB1 SER 927 HA 0.06 0.17 0.66 -0.75 4.49 4.63 1u0hB1 SER 927 HB2 0.06 0.03 -0.05 -0.04 3.95 3.95 1u0hB1 SER 927 HB3 0.04 -0.03 0.11 -0.04 3.93 4.01 1u0hB1 LYS 928 H 0.16 0.42 -0.48 -0.55 8.42 7.96 1u0hB1 LYS 928 HA 0.05 0.17 0.77 -0.75 4.32 4.57 1u0hB1 LYS 928 HB2 0.19 0.12 0.06 -0.04 1.87 2.19 1u0hB1 LYS 928 HB3 0.21 -0.14 0.03 -0.04 1.79 1.84 1u0hB1 LYS 928 HG2 -0.02 -0.16 0.07 -0.04 1.46 1.30 1u0hB1 LYS 928 HG3 0.04 0.06 0.09 -0.04 1.46 1.61 1u0hB1 LYS 928 HD2 0.13 0.08 0.03 -0.04 1.69 1.89 1u0hB1 LYS 928 HD3 0.20 -0.03 0.00 -0.04 1.68 1.81 1u0hB1 LYS 928 HE2 -0.07 -0.08 0.01 -0.04 2.99 2.81 1u0hB1 LYS 928 HE3 0.01 0.02 0.02 -0.04 2.99 3.00 1u0hB1 PRO 929 HA -0.01 0.12 0.44 -0.51 4.44 4.49 1u0hB1 PRO 929 HB2 -0.05 -0.02 0.09 -0.04 2.28 2.26 1u0hB1 PRO 929 HB3 -0.02 0.04 0.07 -0.04 2.02 2.07 1u0hB1 PRO 929 HG2 -0.01 0.04 0.09 -0.04 2.03 2.10 1u0hB1 PRO 929 HG3 -0.00 0.08 0.06 -0.04 2.03 2.13 1u0hB1 PRO 929 HD2 -0.02 0.06 0.21 -0.04 3.68 3.89 1u0hB1 PRO 929 HD3 0.01 0.25 0.24 -0.04 3.65 4.11 1u0hB1 LYS 930 H -0.16 0.15 -0.09 -0.55 8.42 7.76 1u0hB1 LYS 930 HA -0.14 0.11 0.42 -0.75 4.32 3.95 1u0hB1 LYS 930 HB2 -0.37 0.02 0.07 -0.04 1.87 1.54 1u0hB1 LYS 930 HB3 -0.24 0.00 0.08 -0.04 1.79 1.59 1u0hB1 LYS 930 HG2 -0.46 -0.03 -0.01 -0.04 1.46 0.92 1u0hB1 LYS 930 HG3 -1.70 0.05 -0.26 -0.04 1.46 -0.49 1u0hB1 LYS 930 HD2 -0.68 0.03 -0.07 -0.04 1.69 0.93 1u0hB1 LYS 930 HD3 -0.62 -0.01 -0.08 -0.04 1.68 0.94 1u0hB1 LYS 930 HE2 -0.18 -0.01 -0.00 -0.04 2.99 2.75 1u0hB1 LYS 930 HE3 -0.16 0.00 -0.00 -0.04 2.99 2.78 1u0hB1 PHE 931 H -0.04 0.27 -0.55 -0.55 8.34 7.47 1u0hB1 PHE 931 HA 0.01 0.13 0.85 -0.75 4.62 4.87 1u0hB1 PHE 931 HB2 0.11 0.25 -0.02 -0.04 3.15 3.44 1u0hB1 PHE 931 HB3 0.01 -0.08 0.10 -0.04 3.06 3.04 1u0hB1 PHE 931 HD2 0.14 0.10 -0.07 -0.04 7.28 7.40 1u0hB1 PHE 931 HE2 0.10 -0.03 -0.25 -0.04 7.38 7.17 1u0hB1 PHE 931 HZ 0.07 0.15 -0.14 -0.04 7.32 7.36 1u0hB1 SER 932 H 0.03 0.37 -0.30 -0.55 8.46 8.02 1u0hB1 SER 932 HA 0.04 0.22 0.41 -0.75 4.49 4.41 1u0hB1 SER 932 HB2 0.01 -0.05 0.16 -0.04 3.95 4.03 1u0hB1 SER 932 HB3 0.01 0.04 0.18 -0.04 3.93 4.12 1u0hB1 GLY 933 H 0.05 -0.01 -0.88 -0.55 8.43 7.04 1u0hB1 GLY 933 HA2 -0.01 0.21 0.86 -0.51 4.01 4.57 1u0hB1 GLY 933 HA3 0.01 -0.09 0.25 -0.51 4.01 3.68 1u0hB1 VAL 934 H -0.04 0.62 0.02 -0.55 8.24 8.29 1u0hB1 VAL 934 HA -0.17 0.07 0.72 -0.75 4.13 4.00 1u0hB1 VAL 934 HB -0.36 0.15 0.11 -0.04 2.12 1.97 1u0hB1 VAL 934 HG13 -0.87 -0.03 -0.15 -0.04 0.97 -0.12 1u0hB1 VAL 934 HG23 -0.36 -0.04 -0.04 -0.04 0.95 0.47 1u0hB1 GLU 935 H -0.17 0.30 0.31 -0.55 8.60 8.50 1u0hB1 GLU 935 HA -0.09 0.21 0.95 -0.75 4.29 4.61 1u0hB1 GLU 935 HB2 -0.07 -0.00 -0.07 -0.04 2.09 1.91 1u0hB1 GLU 935 HB3 -0.08 -0.04 0.14 -0.04 1.99 1.97 1u0hB1 GLU 935 HG2 0.01 -0.06 -0.13 -0.04 2.34 2.12 1u0hB1 GLU 935 HG3 -0.05 0.13 -0.34 -0.04 2.34 2.04 1u0hB1 LYS 936 H -0.08 0.22 0.11 -0.55 8.42 8.11 1u0hB1 LYS 936 HA -0.20 0.07 0.68 -0.75 4.32 4.11 1u0hB1 LYS 936 HB2 -0.02 -0.02 0.10 -0.04 1.87 1.90 1u0hB1 LYS 936 HB3 -0.09 0.02 0.19 -0.04 1.79 1.87 1u0hB1 LYS 936 HG2 -0.78 0.00 0.01 -0.04 1.46 0.64 1u0hB1 LYS 936 HG3 -0.14 -0.01 -0.02 -0.04 1.46 1.25 1u0hB1 LYS 936 HD2 -0.16 0.00 -0.14 -0.04 1.69 1.36 1u0hB1 LYS 936 HD3 -0.33 0.00 -0.25 -0.04 1.68 1.07 1u0hB1 LYS 936 HE2 -0.19 -0.05 -0.19 -0.04 2.99 2.52 1u0hB1 LYS 936 HE3 -0.53 0.01 -0.13 -0.04 2.99 2.30 1u0hB1 ILE 937 H -0.22 0.57 0.49 -0.55 8.25 8.54 1u0hB1 ILE 937 HA -0.07 0.08 0.54 -0.75 4.18 3.97 1u0hB1 ILE 937 HB -0.24 -0.01 0.04 -0.04 1.89 1.64 1u0hB1 ILE 937 HG12 -0.19 0.08 -0.08 -0.04 1.49 1.26 1u0hB1 ILE 937 HG13 -0.21 -0.05 -0.12 -0.04 1.21 0.78 1u0hB1 ILE 937 HG23 -0.21 -0.02 0.01 -0.04 0.93 0.66 1u0hB1 ILE 937 HD13 -0.07 -0.03 -0.17 -0.04 0.88 0.57 1u0hB1 LYS 938 H -0.27 0.38 0.25 -0.55 8.42 8.23 1u0hB1 LYS 938 HA -0.14 0.10 0.31 -0.75 4.32 3.83 1u0hB1 LYS 938 HB2 -0.10 -0.05 0.16 -0.04 1.87 1.84 1u0hB1 LYS 938 HB3 -0.13 0.33 -0.13 -0.04 1.79 1.82 1u0hB1 LYS 938 HG2 -0.17 -0.08 -0.23 -0.04 1.46 0.93 1u0hB1 LYS 938 HG3 -0.10 -0.05 -0.29 -0.04 1.46 0.97 1u0hB1 LYS 938 HD2 -0.18 0.00 -0.15 -0.04 1.69 1.33 1u0hB1 LYS 938 HD3 -0.09 -0.05 -0.13 -0.04 1.68 1.37 1u0hB1 LYS 938 HE2 -0.11 0.13 -0.05 -0.04 2.99 2.92 1u0hB1 LYS 938 HE3 -0.12 -0.03 -0.08 -0.04 2.99 2.72 1u0hB1 THR 939 H -0.11 0.26 0.10 -0.55 8.28 7.98 1u0hB1 THR 939 HA -0.13 0.26 0.93 -0.75 4.39 4.70 1u0hB1 THR 939 HB -0.08 0.09 -0.12 -0.04 4.32 4.17 1u0hB1 THR 939 HG23 -0.13 -0.01 -0.12 -0.04 1.22 0.92 1u0hB1 ILE 940 H -0.03 0.48 0.13 -0.55 8.25 8.28 1u0hB1 ILE 940 HA -0.02 0.12 0.81 -0.75 4.18 4.34 1u0hB1 ILE 940 HB 0.04 -0.05 0.07 -0.04 1.89 1.91 1u0hB1 ILE 940 HG12 0.06 0.02 -0.06 -0.04 1.49 1.46 1u0hB1 ILE 940 HG13 -0.02 -0.03 -0.19 -0.04 1.21 0.93 1u0hB1 ILE 940 HG23 0.01 0.01 -0.00 -0.04 0.93 0.90 1u0hB1 ILE 940 HD13 0.06 0.07 -0.08 -0.04 0.88 0.90 1u0hB1 GLY 941 H -0.03 0.19 0.10 -0.55 8.43 8.15 1u0hB1 GLY 941 HA2 -0.05 0.06 0.33 -0.51 4.01 3.84 1u0hB1 GLY 941 HA3 -0.02 -0.02 0.40 -0.51 4.01 3.86 1u0hB1 SER 942 H -0.04 0.11 0.19 -0.55 8.46 8.17 1u0hB1 SER 942 HA -0.24 0.22 0.78 -0.75 4.49 4.50 1u0hB1 SER 942 HB2 -0.44 0.01 0.20 -0.04 3.95 3.68 1u0hB1 SER 942 HB3 -0.31 -0.02 0.04 -0.04 3.93 3.60 1u0hB1 THR 943 H -0.02 0.75 -0.20 -0.55 8.28 8.27 1u0hB1 THR 943 HA 0.08 0.23 1.10 -0.75 4.39 5.04 1u0hB1 THR 943 HB 0.08 0.04 0.15 -0.04 4.32 4.55 1u0hB1 THR 943 HG23 0.22 0.00 -0.27 -0.04 1.22 1.13 1u0hB1 TYR 944 H 0.21 0.69 0.34 -0.55 8.29 8.99 1u0hB1 TYR 944 HA -0.01 0.14 0.75 -0.75 4.56 4.68 1u0hB1 TYR 944 HB2 0.16 0.05 0.12 -0.04 3.06 3.34 1u0hB1 TYR 944 HB3 0.06 -0.09 0.14 -0.04 2.98 3.05 1u0hB1 TYR 944 HD2 0.09 -0.04 -0.15 -0.04 7.15 7.01 1u0hB1 TYR 944 HE2 0.15 0.03 -0.07 -0.04 6.85 6.92 1u0hB1 MET 945 H -0.36 0.56 0.35 -0.55 8.47 8.47 1u0hB1 MET 945 HA -0.44 0.35 1.24 -0.75 4.52 4.91 1u0hB1 MET 945 HB2 -0.37 -0.04 -0.07 -0.04 2.15 1.63 1u0hB1 MET 945 HB3 -0.32 -0.09 0.17 -0.04 2.03 1.75 1u0hB1 MET 945 HG2 -0.50 0.06 -0.11 -0.04 2.63 2.04 1u0hB1 MET 945 HG3 -1.42 0.06 0.05 -0.04 2.56 1.20 1u0hB1 MET 945 HE3 -0.25 -0.00 -0.04 -0.04 2.10 1.78 1u0hB1 ALA 946 H -0.22 0.47 0.33 -0.55 8.40 8.43 1u0hB1 ALA 946 HA -0.19 0.28 1.19 -0.75 4.34 4.87 1u0hB1 ALA 946 HB3 -0.07 -0.04 0.00 -0.04 1.41 1.26 1u0hB1 ALA 947 H -0.17 0.21 0.33 -0.55 8.40 8.22 1u0hB1 ALA 947 HA -0.11 0.34 0.81 -0.75 4.34 4.63 1u0hB1 ALA 947 HB3 -0.13 0.01 -0.09 -0.04 1.41 1.16 1u0hB1 THR 948 H -0.07 0.70 0.39 -0.55 8.28 8.75 1u0hB1 THR 948 HA -0.04 0.32 1.24 -0.75 4.39 5.15 1u0hB1 THR 948 HB 0.04 -0.01 0.05 -0.04 4.32 4.36 1u0hB1 THR 948 HG23 -0.10 -0.00 -0.19 -0.04 1.22 0.89 1u0hB1 GLY 949 H 0.02 0.23 0.29 -0.55 8.43 8.42 1u0hB1 GLY 949 HA2 -0.01 0.04 0.36 -0.51 4.01 3.89 1u0hB1 GLY 949 HA3 0.27 0.26 1.05 -0.51 4.01 5.08 1u0hB1 LEU 950 H -0.07 0.11 0.13 -0.55 8.37 8.00 1u0hB1 LEU 950 HA -0.59 0.17 0.68 -0.75 4.35 3.85 1u0hB1 LEU 950 HB2 -0.10 0.06 0.01 -0.04 1.64 1.57 1u0hB1 LEU 950 HB3 -0.16 0.05 0.05 -0.04 1.64 1.53 1u0hB1 LEU 950 HG -0.21 -0.09 -0.27 -0.04 1.64 1.03 1u0hB1 LEU 950 HD13 -0.04 0.03 -0.10 -0.04 0.93 0.78 1u0hB1 LEU 950 HD23 -0.65 0.01 -0.10 -0.04 0.89 0.10 1u0hB1 SER 951 H -0.00 -0.05 -0.05 -0.55 8.46 7.81 1u0hB1 SER 951 HA 0.06 0.21 0.60 -0.75 4.49 4.60 1u0hB1 SER 951 HB2 -0.00 -0.06 0.10 -0.04 3.95 3.94 1u0hB1 SER 951 HB3 0.00 0.04 0.19 -0.04 3.93 4.12 1u0hB1 ALA 952 H 0.17 0.18 -0.75 -0.55 8.40 7.45 1u0hB1 ALA 952 HA 0.01 0.20 0.80 -0.75 4.34 4.60 1u0hB1 ALA 952 HB3 -0.02 0.00 -0.00 -0.04 1.41 1.35 1u0hB1 ILE 953 H -0.01 0.12 0.05 -0.55 8.25 7.85 1u0hB1 ILE 953 HA -0.07 0.16 0.25 -0.75 4.18 3.77 1u0hB1 ILE 953 HB -0.04 -0.01 0.11 -0.04 1.89 1.91 1u0hB1 ILE 953 HG12 -0.02 0.02 0.03 -0.04 1.49 1.48 1u0hB1 ILE 953 HG13 -0.03 0.05 -0.01 -0.04 1.21 1.18 1u0hB1 ILE 953 HG23 -0.06 0.01 0.05 -0.04 0.93 0.90 1u0hB1 ILE 953 HD13 -0.02 -0.03 0.07 -0.04 0.88 0.87 1u0hB1 ARG 964 HA 0.06 0.02 0.18 -0.75 4.34 3.85 1u0hB1 ARG 964 HB2 0.08 0.08 -0.04 -0.04 1.90 1.98 1u0hB1 ARG 964 HB3 0.15 -0.38 -0.11 -0.04 1.80 1.42 1u0hB1 ARG 964 HG2 0.05 0.07 0.04 -0.04 1.67 1.79 1u0hB1 ARG 964 HG3 0.07 0.12 0.01 -0.04 1.67 1.83 1u0hB1 ARG 964 HD2 0.06 0.09 0.03 -0.04 3.22 3.35 1u0hB1 ARG 964 HD3 0.13 -0.20 0.08 -0.04 3.22 3.19 1u0hB1 GLN 965 H 0.16 0.17 0.10 -0.55 8.47 8.36 1u0hB1 GLN 965 HA -0.04 0.16 0.66 -0.75 4.36 4.38 1u0hB1 GLN 965 HB2 -0.05 0.01 -0.05 -0.04 2.15 2.02 1u0hB1 GLN 965 HB3 0.02 0.04 0.03 -0.04 2.02 2.06 1u0hB1 GLN 965 HG2 0.15 -0.04 0.12 -0.04 2.40 2.59 1u0hB1 GLN 965 HG3 0.44 0.01 0.01 -0.04 2.39 2.81 1u0hB1 GLN 965 HE21 0.07 0.02 -0.00 -0.04 6.97 7.02 1u0hB1 GLN 965 HE22 0.07 0.01 0.01 -0.04 7.69 7.74 1u0hB1 TYR 966 H 0.29 0.10 -0.27 -0.55 8.29 7.86 1u0hB1 TYR 966 HA 0.31 0.19 0.79 -0.75 4.56 5.10 1u0hB1 TYR 966 HB2 0.04 0.06 0.05 -0.04 3.06 3.17 1u0hB1 TYR 966 HB3 -0.03 0.00 0.12 -0.04 2.98 3.04 1u0hB1 TYR 966 HD2 0.03 -0.08 -0.12 -0.04 7.15 6.93 1u0hB1 TYR 966 HE2 0.16 0.01 -0.09 -0.04 6.85 6.89 1u0hB1 MET 967 H 0.23 0.33 -0.31 -0.55 8.47 8.17 1u0hB1 MET 967 HA 0.11 0.25 0.82 -0.75 4.52 4.94 1u0hB1 MET 967 HB2 0.09 0.13 0.04 -0.04 2.15 2.37 1u0hB1 MET 967 HB3 0.09 0.12 0.05 -0.04 2.03 2.25 1u0hB1 MET 967 HG2 0.08 -0.13 -0.09 -0.04 2.63 2.45 1u0hB1 MET 967 HG3 0.06 0.04 0.08 -0.04 2.56 2.69 1u0hB1 MET 967 HE3 0.03 0.04 0.02 -0.04 2.10 2.15 1u0hB1 HIS 968 H 0.54 0.17 -0.04 -0.55 8.41 8.54 1u0hB1 HIS 968 HA 0.02 0.13 0.40 -0.75 4.63 4.42 1u0hB1 HIS 968 HB2 -0.02 -0.03 -0.03 -0.04 3.26 3.14 1u0hB1 HIS 968 HB3 -0.01 0.08 0.05 -0.04 3.20 3.27 1u0hB1 HIS 968 HD2 -0.04 -0.35 -0.04 -0.04 6.97 6.50 1u0hB1 HIS 968 HE1 -0.08 0.26 -0.02 -0.04 7.75 7.87 1u0hB1 ILE 969 H -0.12 0.06 -0.92 -0.55 8.25 6.72 1u0hB1 ILE 969 HA -0.27 0.09 0.35 -0.75 4.18 3.60 1u0hB1 ILE 969 HB -0.08 0.25 -0.15 -0.04 1.89 1.87 1u0hB1 ILE 969 HG12 -0.32 -0.17 -0.17 -0.04 1.49 0.80 1u0hB1 ILE 969 HG13 -0.11 0.05 -0.08 -0.04 1.21 1.03 1u0hB1 ILE 969 HG23 -0.22 0.00 -0.19 -0.04 0.93 0.48 1u0hB1 ILE 969 HD13 -0.40 0.01 -0.18 -0.04 0.88 0.26 1u0hB1 GLY 970 H 0.03 0.31 -0.27 -0.55 8.43 7.96 1u0hB1 GLY 970 HA2 0.11 0.10 0.50 -0.51 4.01 4.22 1u0hB1 GLY 970 HA3 0.14 0.17 0.29 -0.51 4.01 4.10 1u0hB1 THR 971 H 0.07 0.25 -0.34 -0.55 8.28 7.71 1u0hB1 THR 971 HA 0.17 0.10 0.44 -0.75 4.39 4.35 1u0hB1 THR 971 HB 0.10 0.08 0.00 -0.04 4.32 4.46 1u0hB1 THR 971 HG23 0.20 -0.01 0.03 -0.04 1.22 1.40 1u0hB1 MET 972 H 0.02 0.28 -0.49 -0.55 8.47 7.74 1u0hB1 MET 972 HA 0.03 0.05 0.37 -0.75 4.52 4.21 1u0hB1 MET 972 HB2 -0.06 0.10 0.08 -0.04 2.15 2.23 1u0hB1 MET 972 HB3 -0.04 0.12 -0.07 -0.04 2.03 2.00 1u0hB1 MET 972 HG2 -0.04 0.04 -0.26 -0.04 2.63 2.33 1u0hB1 MET 972 HG3 -0.01 -0.05 -0.14 -0.04 2.56 2.32 1u0hB1 MET 972 HE3 -0.03 -0.01 -0.05 -0.04 2.10 1.97 1u0hB1 VAL 973 H 0.02 0.29 -0.52 -0.55 8.24 7.48 1u0hB1 VAL 973 HA -0.16 0.03 0.50 -0.75 4.13 3.75 1u0hB1 VAL 973 HB 0.01 0.23 0.08 -0.04 2.12 2.40 1u0hB1 VAL 973 HG13 -0.44 -0.01 -0.07 -0.04 0.97 0.40 1u0hB1 VAL 973 HG23 -0.20 0.03 -0.03 -0.04 0.95 0.71 1u0hB1 GLU 974 H 0.18 0.34 -0.21 -0.55 8.60 8.36 1u0hB1 GLU 974 HA 0.33 0.05 0.43 -0.75 4.29 4.35 1u0hB1 GLU 974 HB2 0.31 0.04 0.20 -0.04 2.09 2.60 1u0hB1 GLU 974 HB3 0.42 -0.02 -0.03 -0.04 1.99 2.31 1u0hB1 GLU 974 HG2 0.23 0.11 0.00 -0.04 2.34 2.64 1u0hB1 GLU 974 HG3 0.14 -0.01 -0.01 -0.04 2.34 2.42 1u0hB1 PHE 975 H 0.24 0.29 -0.56 -0.55 8.34 7.75 1u0hB1 PHE 975 HA -0.79 0.06 0.43 -0.75 4.62 3.57 1u0hB1 PHE 975 HB2 -0.24 0.12 0.05 -0.04 3.15 3.03 1u0hB1 PHE 975 HB3 -0.20 0.13 0.04 -0.04 3.06 2.99 1u0hB1 PHE 975 HD2 -1.22 0.02 -0.13 -0.04 7.28 5.90 1u0hB1 PHE 975 HE2 -0.24 -0.01 -0.16 -0.04 7.38 6.93 1u0hB1 PHE 975 HZ -0.13 0.06 -0.09 -0.04 7.32 7.12 1u0hB1 ALA 976 H -0.04 0.41 -0.19 -0.55 8.40 8.03 1u0hB1 ALA 976 HA -0.23 -0.01 0.29 -0.75 4.34 3.64 1u0hB1 ALA 976 HB3 -0.23 0.04 0.06 -0.04 1.41 1.24 1u0hB1 TYR 977 H -0.20 0.51 -0.30 -0.55 8.29 7.76 1u0hB1 TYR 977 HA -0.08 -0.01 0.32 -0.75 4.56 4.04 1u0hB1 TYR 977 HB2 0.03 0.15 0.07 -0.04 3.06 3.27 1u0hB1 TYR 977 HB3 -0.01 -0.04 -0.03 -0.04 2.98 2.87 1u0hB1 TYR 977 HD2 0.04 -0.02 -0.02 -0.04 7.15 7.11 1u0hB1 TYR 977 HE2 0.11 0.02 -0.05 -0.04 6.85 6.89 1u0hB1 ALA 978 H -0.07 0.33 -0.39 -0.55 8.40 7.73 1u0hB1 ALA 978 HA -0.07 -0.03 0.34 -0.75 4.34 3.82 1u0hB1 ALA 978 HB3 -0.50 0.08 0.13 -0.04 1.41 1.09 1u0hB1 LEU 979 H -0.71 0.58 -0.13 -0.55 8.37 7.56 1u0hB1 LEU 979 HA -1.04 0.02 0.31 -0.75 4.35 2.88 1u0hB1 LEU 979 HB2 -0.55 0.15 0.06 -0.04 1.64 1.26 1u0hB1 LEU 979 HB3 -1.12 -0.08 -0.03 -0.04 1.64 0.37 1u0hB1 LEU 979 HG -1.11 0.16 -0.04 -0.04 1.64 0.61 1u0hB1 LEU 979 HD13 -0.37 -0.02 -0.07 -0.04 0.93 0.42 1u0hB1 LEU 979 HD23 -1.51 -0.01 -0.03 -0.04 0.89 -0.70 1u0hB1 VAL 980 H -0.22 0.48 -0.31 -0.55 8.24 7.64 1u0hB1 VAL 980 HA -0.06 -0.05 0.45 -0.75 4.13 3.71 1u0hB1 VAL 980 HB 0.03 0.25 0.23 -0.04 2.12 2.59 1u0hB1 VAL 980 HG13 0.02 -0.02 -0.14 -0.04 0.97 0.79 1u0hB1 VAL 980 HG23 -0.02 0.02 -0.02 -0.04 0.95 0.89 1u0hB1 GLY 981 H -0.06 0.69 0.06 -0.55 8.43 8.58 1u0hB1 GLY 981 HA2 -0.02 -0.02 0.36 -0.51 4.01 3.82 1u0hB1 GLY 981 HA3 -0.03 0.06 0.32 -0.51 4.01 3.85 1u0hB1 LYS 982 H -0.12 0.46 -0.46 -0.55 8.42 7.75 1u0hB1 LYS 982 HA 0.02 0.05 0.62 -0.75 4.32 4.25 1u0hB1 LYS 982 HB2 -0.13 0.10 0.02 -0.04 1.87 1.82 1u0hB1 LYS 982 HB3 0.11 -0.06 -0.07 -0.04 1.79 1.73 1u0hB1 LYS 982 HG2 -0.02 -0.07 -0.08 -0.04 1.46 1.25 1u0hB1 LYS 982 HG3 -0.11 0.09 -0.07 -0.04 1.46 1.33 1u0hB1 LYS 982 HD2 -0.04 0.11 -0.07 -0.04 1.69 1.65 1u0hB1 LYS 982 HD3 0.05 -0.08 -0.06 -0.04 1.68 1.55 1u0hB1 LYS 982 HE2 0.01 -0.08 -0.04 -0.04 2.99 2.84 1u0hB1 LYS 982 HE3 0.00 -0.04 -0.07 -0.04 2.99 2.84 1u0hB1 LEU 983 H 0.01 0.57 0.04 -0.55 8.37 8.45 1u0hB1 LEU 983 HA 0.17 0.01 0.49 -0.75 4.35 4.26 1u0hB1 LEU 983 HB2 0.27 0.04 0.05 -0.04 1.64 1.97 1u0hB1 LEU 983 HB3 0.07 0.04 0.14 -0.04 1.64 1.85 1u0hB1 LEU 983 HG 0.14 0.08 -0.26 -0.04 1.64 1.55 1u0hB1 LEU 983 HD13 0.05 -0.03 -0.04 -0.04 0.93 0.87 1u0hB1 LEU 983 HD23 0.12 -0.05 -0.38 -0.04 0.89 0.53 1u0hB1 ASP 984 H 0.03 0.62 -0.17 -0.55 8.40 8.33 1u0hB1 ASP 984 HA 0.05 0.09 0.66 -0.75 4.63 4.68 1u0hB1 ASP 984 HB2 0.01 0.14 0.05 -0.04 2.71 2.87 1u0hB1 ASP 984 HB3 0.01 -0.03 0.03 -0.04 2.70 2.66 1u0hB1 ALA 985 H 0.04 0.20 -0.42 -0.55 8.40 7.67 1u0hB1 ALA 985 HA 0.03 0.04 0.45 -0.75 4.34 4.11 1u0hB1 ALA 985 HB3 0.05 0.09 0.16 -0.04 1.41 1.67 1u0hB1 ILE 986 H 0.06 0.46 -0.20 -0.55 8.25 8.02 1u0hB1 ILE 986 HA 0.09 0.03 0.35 -0.75 4.18 3.89 1u0hB1 ILE 986 HB 0.06 0.15 0.08 -0.04 1.89 2.15 1u0hB1 ILE 986 HG12 0.00 -0.05 -0.01 -0.04 1.49 1.40 1u0hB1 ILE 986 HG13 0.04 0.20 0.09 -0.04 1.21 1.50 1u0hB1 ILE 986 HG23 0.04 -0.03 -0.17 -0.04 0.93 0.74 1u0hB1 ILE 986 HD13 -0.08 -0.01 -0.03 -0.04 0.88 0.72 1u0hB1 ASN 987 H 0.06 0.30 -0.42 -0.55 8.53 7.93 1u0hB1 ASN 987 HA 0.03 -0.15 0.27 -0.75 4.76 4.17 1u0hB1 ASN 987 HB2 0.01 0.17 0.12 -0.04 2.88 3.14 1u0hB1 ASN 987 HB3 -0.01 0.24 0.02 -0.04 2.79 3.00 1u0hB1 ASN 987 HD21 0.14 0.30 0.02 -0.04 7.03 7.44 1u0hB1 ASN 987 HD22 0.06 -0.07 0.06 -0.04 7.74 7.74 1u0hB1 LYS 988 H -0.04 0.41 -0.55 -0.55 8.42 7.68 1u0hB1 LYS 988 HA -0.21 0.01 0.42 -0.75 4.32 3.79 1u0hB1 LYS 988 HB2 -0.12 0.11 0.20 -0.04 1.87 2.03 1u0hB1 LYS 988 HB3 -0.41 0.00 0.11 -0.04 1.79 1.45 1u0hB1 LYS 988 HG2 -0.20 -0.03 0.04 -0.04 1.46 1.23 1u0hB1 LYS 988 HG3 -0.32 -0.04 0.01 -0.04 1.46 1.07 1u0hB1 LYS 988 HD2 -0.14 0.01 0.06 -0.04 1.69 1.58 1u0hB1 LYS 988 HD3 -0.09 0.02 0.03 -0.04 1.68 1.61 1u0hB1 LYS 988 HE2 -0.08 -0.02 0.01 -0.04 2.99 2.87 1u0hB1 LYS 988 HE3 -0.12 -0.02 0.03 -0.04 2.99 2.84 1u0hB1 HIS 989 H -0.04 0.32 -0.04 -0.55 8.41 8.11 1u0hB1 HIS 989 HA -0.30 0.11 0.63 -0.75 4.63 4.32 1u0hB1 HIS 989 HB2 -0.05 0.05 0.10 -0.04 3.26 3.31 1u0hB1 HIS 989 HB3 -0.05 -0.04 0.13 -0.04 3.20 3.19 1u0hB1 HIS 989 HD2 -0.04 -0.02 0.02 -0.04 6.97 6.89 1u0hB1 HIS 989 HE1 -0.03 -0.01 -0.00 -0.04 7.75 7.66 1u0hB1 SER 990 H -0.09 0.31 -0.28 -0.55 8.46 7.86 1u0hB1 SER 990 HA 0.14 0.21 0.97 -0.75 4.49 5.06 1u0hB1 SER 990 HB2 0.13 -0.05 0.06 -0.04 3.95 4.05 1u0hB1 SER 990 HB3 0.09 -0.01 -0.07 -0.04 3.93 3.90 1u0hB1 PHE 991 H -0.34 0.36 -0.11 -0.55 8.34 7.70 1u0hB1 PHE 991 HA -0.01 0.07 0.34 -0.75 4.62 4.27 1u0hB1 PHE 991 HB2 0.03 0.21 0.05 -0.04 3.15 3.41 1u0hB1 PHE 991 HB3 0.01 -0.07 0.21 -0.04 3.06 3.16 1u0hB1 PHE 991 HD2 0.02 0.01 -0.18 -0.04 7.28 7.09 1u0hB1 PHE 991 HE2 0.01 -0.02 -0.02 -0.04 7.38 7.31 1u0hB1 PHE 991 HZ 0.01 -0.05 -0.01 -0.04 7.32 7.23 1u0hB1 ASN 992 H -0.01 0.20 -0.04 -0.55 8.53 8.13 1u0hB1 ASN 992 HA -0.07 0.21 0.82 -0.75 4.76 4.97 1u0hB1 ASN 992 HB2 -0.03 0.00 -0.12 -0.04 2.88 2.69 1u0hB1 ASN 992 HB3 -0.36 -0.18 0.00 -0.04 2.79 2.21 1u0hB1 ASN 992 HD21 0.27 -0.03 -0.05 -0.04 7.03 7.18 1u0hB1 ASN 992 HD22 0.08 0.11 -0.16 -0.04 7.74 7.73 1u0hB1 ASP 993 H -0.36 0.12 0.02 -0.55 8.40 7.63 1u0hB1 ASP 993 HA -0.05 0.24 0.75 -0.75 4.63 4.82 1u0hB1 ASP 993 HB2 -0.06 0.05 -0.16 -0.04 2.71 2.49 1u0hB1 ASP 993 HB3 -0.08 -0.04 0.10 -0.04 2.70 2.64 1u0hB1 PHE 994 H -0.06 0.10 -0.07 -0.55 8.34 7.77 1u0hB1 PHE 994 HA 0.03 -0.02 0.47 -0.75 4.62 4.35 1u0hB1 PHE 994 HB2 -0.00 0.08 0.07 -0.04 3.15 3.25 1u0hB1 PHE 994 HB3 0.03 0.03 -0.09 -0.04 3.06 2.99 1u0hB1 PHE 994 HD2 -0.00 -0.02 -0.06 -0.04 7.28 7.15 1u0hB1 PHE 994 HE2 -0.20 0.08 -0.24 -0.04 7.38 6.98 1u0hB1 PHE 994 HZ -1.02 0.03 -0.04 -0.04 7.32 6.24 1u0hB1 LYS 995 H 0.19 0.09 0.26 -0.55 8.42 8.41 1u0hB1 LYS 995 HA 0.08 0.17 0.85 -0.75 4.32 4.66 1u0hB1 LYS 995 HB2 0.07 -0.07 0.14 -0.04 1.87 1.97 1u0hB1 LYS 995 HB3 0.04 -0.01 0.05 -0.04 1.79 1.84 1u0hB1 LYS 995 HG2 0.04 0.20 -0.21 -0.04 1.46 1.45 1u0hB1 LYS 995 HG3 0.02 -0.02 -0.02 -0.04 1.46 1.41 1u0hB1 LYS 995 HD2 0.02 -0.01 -0.04 -0.04 1.69 1.62 1u0hB1 LYS 995 HD3 0.04 0.00 0.04 -0.04 1.68 1.71 1u0hB1 LYS 995 HE2 0.01 0.01 -0.08 -0.04 2.99 2.88 1u0hB1 LYS 995 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.89 1u0hB1 LEU 996 H 0.05 0.14 0.17 -0.55 8.37 8.18 1u0hB1 LEU 996 HA 0.07 0.28 0.79 -0.75 4.35 4.73 1u0hB1 LEU 996 HB2 0.04 0.01 -0.02 -0.04 1.64 1.62 1u0hB1 LEU 996 HB3 -0.00 -0.03 -0.02 -0.04 1.64 1.55 1u0hB1 LEU 996 HG 0.01 -0.00 -0.08 -0.04 1.64 1.52 1u0hB1 LEU 996 HD13 0.11 0.04 -0.23 -0.04 0.93 0.81 1u0hB1 LEU 996 HD23 -0.14 0.00 -0.17 -0.04 0.89 0.54 1u0hB1 ARG 997 H 0.05 0.47 0.34 -0.55 8.46 8.76 1u0hB1 ARG 997 HA 0.02 0.17 0.92 -0.75 4.34 4.70 1u0hB1 ARG 997 HB2 0.04 -0.06 -0.18 -0.04 1.90 1.67 1u0hB1 ARG 997 HB3 0.05 -0.08 0.10 -0.04 1.80 1.82 1u0hB1 ARG 997 HG2 0.05 0.05 -0.15 -0.04 1.67 1.58 1u0hB1 ARG 997 HG3 0.03 0.09 -0.34 -0.04 1.67 1.41 1u0hB1 ARG 997 HD2 0.04 0.19 -0.31 -0.04 3.22 3.11 1u0hB1 ARG 997 HD3 0.04 -0.11 -0.29 -0.04 3.22 2.83 1u0hB1 VAL 998 H 0.02 0.48 0.32 -0.55 8.24 8.52 1u0hB1 VAL 998 HA 0.06 0.47 1.42 -0.75 4.13 5.32 1u0hB1 VAL 998 HB -0.02 -0.05 0.09 -0.04 2.12 2.09 1u0hB1 VAL 998 HG13 -0.00 -0.00 -0.07 -0.04 0.97 0.85 1u0hB1 VAL 998 HG23 -0.04 -0.02 -0.20 -0.04 0.95 0.64 1u0hB1 GLY 999 H 0.11 0.42 0.31 -0.55 8.43 8.72 1u0hB1 GLY 999 HA2 0.06 0.22 0.94 -0.51 4.01 4.72 1u0hB1 GLY 999 HA3 0.07 0.07 0.09 -0.51 4.01 3.72 1u0hB1 ILE 1000 H 0.04 0.38 0.23 -0.55 8.25 8.36 1u0hB1 ILE 1000 HA 0.08 0.34 1.21 -0.75 4.18 5.05 1u0hB1 ILE 1000 HB -0.01 -0.03 -0.02 -0.04 1.89 1.79 1u0hB1 ILE 1000 HG12 0.00 0.01 -0.13 -0.04 1.49 1.34 1u0hB1 ILE 1000 HG13 -0.01 -0.10 -0.15 -0.04 1.21 0.91 1u0hB1 ILE 1000 HG23 -0.01 0.01 -0.10 -0.04 0.93 0.79 1u0hB1 ILE 1000 HD13 -0.09 -0.01 -0.18 -0.04 0.88 0.56 1u0hB1 ASN 1001 H 0.07 0.65 0.41 -0.55 8.53 9.11 1u0hB1 ASN 1001 HA 0.12 -0.01 0.65 -0.75 4.76 4.76 1u0hB1 ASN 1001 HB2 0.05 0.10 -0.29 -0.04 2.88 2.70 1u0hB1 ASN 1001 HB3 0.07 0.06 -0.04 -0.04 2.79 2.84 1u0hB1 ASN 1001 HD21 -0.02 -0.06 -0.02 -0.04 7.03 6.90 1u0hB1 ASN 1001 HD22 0.02 0.34 0.04 -0.04 7.74 8.09 1u0hB1 HIS 1002 H 0.04 0.20 0.19 -0.55 8.41 8.30 1u0hB1 HIS 1002 HA 0.01 0.32 0.81 -0.75 4.63 5.01 1u0hB1 HIS 1002 HB2 -0.01 0.02 -0.13 -0.04 3.26 3.10 1u0hB1 HIS 1002 HB3 -0.02 0.03 -0.27 -0.04 3.20 2.90 1u0hB1 HIS 1002 HD2 0.25 0.03 -0.19 -0.04 6.97 7.02 1u0hB1 HIS 1002 HE1 0.02 -0.14 -0.32 -0.04 7.75 7.26 1u0hB1 GLY 1003 H 0.04 0.52 0.29 -0.55 8.43 8.73 1u0hB1 GLY 1003 HA2 -0.03 0.11 0.39 -0.51 4.01 3.97 1u0hB1 GLY 1003 HA3 -0.07 0.07 0.53 -0.51 4.01 4.02 1u0hB1 PRO 1004 HA 0.07 0.06 0.38 -0.51 4.44 4.44 1u0hB1 PRO 1004 HB2 0.04 0.05 0.08 -0.04 2.28 2.41 1u0hB1 PRO 1004 HB3 0.05 0.04 0.25 -0.04 2.02 2.32 1u0hB1 PRO 1004 HG2 0.02 -0.11 0.16 -0.04 2.03 2.07 1u0hB1 PRO 1004 HG3 0.02 0.05 0.14 -0.04 2.03 2.20 1u0hB1 PRO 1004 HD2 -0.01 0.03 0.28 -0.04 3.68 3.93 1u0hB1 PRO 1004 HD3 0.02 0.26 0.25 -0.04 3.65 4.15 1u0hB1 VAL 1005 H 0.11 0.33 0.24 -0.55 8.24 8.37 1u0hB1 VAL 1005 HA 0.07 0.10 0.83 -0.75 4.13 4.38 1u0hB1 VAL 1005 HB 0.01 0.25 0.09 -0.04 2.12 2.43 1u0hB1 VAL 1005 HG13 0.00 0.00 -0.28 -0.04 0.97 0.66 1u0hB1 VAL 1005 HG23 0.01 -0.04 -0.20 -0.04 0.95 0.67 1u0hB1 ILE 1006 H 0.13 0.29 -0.05 -0.55 8.25 8.06 1u0hB1 ILE 1006 HA 0.12 0.17 1.02 -0.75 4.18 4.73 1u0hB1 ILE 1006 HB 0.19 -0.18 0.10 -0.04 1.89 1.96 1u0hB1 ILE 1006 HG12 0.02 0.11 -0.05 -0.04 1.49 1.53 1u0hB1 ILE 1006 HG13 0.07 -0.17 -0.51 -0.04 1.21 0.56 1u0hB1 ILE 1006 HG23 -0.13 0.08 -0.07 -0.04 0.93 0.76 1u0hB1 ILE 1006 HD13 -0.04 -0.01 -0.06 -0.04 0.88 0.74 1u0hB1 ALA 1007 H 0.26 0.05 0.10 -0.55 8.40 8.26 1u0hB1 ALA 1007 HA -0.10 0.02 0.46 -0.75 4.34 3.96 1u0hB1 ALA 1007 HB3 0.27 -0.02 0.04 -0.04 1.41 1.66 1u0hB1 GLY 1008 H -0.38 0.07 0.16 -0.55 8.43 7.74 1u0hB1 GLY 1008 HA2 0.38 -0.06 0.33 -0.51 4.01 4.16 1u0hB1 GLY 1008 HA3 0.56 0.28 0.86 -0.51 4.01 5.21 1u0hB1 VAL 1009 H 0.22 0.15 0.17 -0.55 8.24 8.23 1u0hB1 VAL 1009 HA 0.21 0.28 0.83 -0.75 4.13 4.70 1u0hB1 VAL 1009 HB 0.08 0.00 -0.06 -0.04 2.12 2.10 1u0hB1 VAL 1009 HG13 0.11 -0.03 -0.26 -0.04 0.97 0.76 1u0hB1 VAL 1009 HG23 0.21 -0.01 -0.14 -0.04 0.95 0.97 1u0hB1 ILE 1010 H 0.16 0.32 0.27 -0.55 8.25 8.45 1u0hB1 ILE 1010 HA 0.08 0.06 0.58 -0.75 4.18 4.14 1u0hB1 ILE 1010 HB 0.48 0.14 -0.28 -0.04 1.89 2.19 1u0hB1 ILE 1010 HG12 0.10 -0.07 -0.04 -0.04 1.49 1.43 1u0hB1 ILE 1010 HG13 0.01 0.00 0.11 -0.04 1.21 1.28 1u0hB1 ILE 1010 HG23 0.33 0.03 -0.09 -0.04 0.93 1.16 1u0hB1 ILE 1010 HD13 0.04 -0.00 -0.05 -0.04 0.88 0.82 1u0hB1 GLY 1011 H 0.04 0.10 0.03 -0.55 8.43 8.06 1u0hB1 GLY 1011 HA2 0.03 -0.07 0.38 -0.51 4.01 3.84 1u0hB1 GLY 1011 HA3 0.05 0.21 0.67 -0.51 4.01 4.43 1u0hB1 ALA 1012 H 0.01 0.07 0.11 -0.55 8.40 8.05 1u0hB1 ALA 1012 HA 0.01 0.15 0.45 -0.75 4.34 4.19 1u0hB1 ALA 1012 HB3 0.00 -0.00 0.09 -0.04 1.41 1.45 1u0hB1 GLN 1013 H 0.01 -0.03 -0.04 -0.55 8.47 7.87 1u0hB1 GLN 1013 HA 0.01 0.04 0.32 -0.75 4.36 3.97 1u0hB1 GLN 1013 HB2 0.02 -0.08 0.09 -0.04 2.15 2.14 1u0hB1 GLN 1013 HB3 0.01 0.08 0.02 -0.04 2.02 2.09 1u0hB1 GLN 1013 HG2 0.01 -0.07 0.07 -0.04 2.40 2.37 1u0hB1 GLN 1013 HG3 0.01 0.01 0.03 -0.04 2.39 2.41 1u0hB1 GLN 1013 HE21 0.01 0.01 0.00 -0.04 6.97 6.95 1u0hB1 GLN 1013 HE22 0.01 -0.02 0.01 -0.04 7.69 7.65 1u0hB1 LYS 1014 H 0.02 0.05 -0.18 -0.55 8.42 7.75 1u0hB1 LYS 1014 HA 0.02 0.24 0.83 -0.75 4.32 4.65 1u0hB1 LYS 1014 HB2 0.01 -0.03 -0.05 -0.04 1.87 1.76 1u0hB1 LYS 1014 HB3 0.02 -0.07 0.13 -0.04 1.79 1.82 1u0hB1 LYS 1014 HG2 0.02 0.11 -0.12 -0.04 1.46 1.44 1u0hB1 LYS 1014 HG3 0.01 0.02 0.01 -0.04 1.46 1.46 1u0hB1 LYS 1014 HD2 0.01 0.00 -0.00 -0.04 1.69 1.66 1u0hB1 LYS 1014 HD3 0.01 -0.04 -0.00 -0.04 1.68 1.61 1u0hB1 LYS 1014 HE2 0.01 -0.05 0.02 -0.04 2.99 2.93 1u0hB1 LYS 1014 HE3 0.01 0.03 0.01 -0.04 2.99 3.00 1u0hB1 PRO 1015 HA 0.05 0.16 0.32 -0.51 4.44 4.46 1u0hB1 PRO 1015 HB2 0.04 -0.05 0.05 -0.04 2.28 2.27 1u0hB1 PRO 1015 HB3 0.05 -0.08 -0.03 -0.04 2.02 1.92 1u0hB1 PRO 1015 HG2 0.02 -0.06 0.03 -0.04 2.03 1.98 1u0hB1 PRO 1015 HG3 0.02 0.26 0.06 -0.04 2.03 2.32 1u0hB1 PRO 1015 HD2 0.02 0.02 0.09 -0.04 3.68 3.77 1u0hB1 PRO 1015 HD3 0.02 0.44 -0.46 -0.04 3.65 3.61 1u0hB1 GLN 1016 H 0.08 0.43 0.37 -0.55 8.47 8.80 1u0hB1 GLN 1016 HA 0.07 0.14 1.00 -0.75 4.36 4.81 1u0hB1 GLN 1016 HB2 0.05 -0.03 0.17 -0.04 2.15 2.30 1u0hB1 GLN 1016 HB3 0.03 0.03 0.05 -0.04 2.02 2.08 1u0hB1 GLN 1016 HG2 0.02 -0.00 0.01 -0.04 2.40 2.40 1u0hB1 GLN 1016 HG3 0.03 0.36 -0.06 -0.04 2.39 2.68 1u0hB1 GLN 1016 HE21 -0.00 -0.06 0.02 -0.04 6.97 6.89 1u0hB1 GLN 1016 HE22 0.00 0.02 0.03 -0.04 7.69 7.70 1u0hB1 TYR 1017 H 0.16 0.15 0.17 -0.55 8.29 8.22 1u0hB1 TYR 1017 HA 0.05 0.14 0.59 -0.75 4.56 4.59 1u0hB1 TYR 1017 HB2 0.01 -0.03 0.08 -0.04 3.06 3.07 1u0hB1 TYR 1017 HB3 -0.04 0.04 0.16 -0.04 2.98 3.10 1u0hB1 TYR 1017 HD2 -0.01 0.01 -0.16 -0.04 7.15 6.96 1u0hB1 TYR 1017 HE2 0.01 -0.02 -0.07 -0.04 6.85 6.73 1u0hB1 ASP 1018 H -0.49 0.97 0.48 -0.55 8.40 8.81 1u0hB1 ASP 1018 HA -0.52 0.07 0.74 -0.75 4.63 4.16 1u0hB1 ASP 1018 HB2 -0.35 0.05 -0.40 -0.04 2.71 1.97 1u0hB1 ASP 1018 HB3 -1.09 -0.01 -0.12 -0.04 2.70 1.44 1u0hB1 ILE 1019 H -0.56 0.15 0.12 -0.55 8.25 7.41 1u0hB1 ILE 1019 HA -0.29 0.34 0.92 -0.75 4.18 4.40 1u0hB1 ILE 1019 HB -0.14 -0.02 -0.12 -0.04 1.89 1.57 1u0hB1 ILE 1019 HG12 -0.30 -0.01 0.07 -0.04 1.49 1.21 1u0hB1 ILE 1019 HG13 -0.24 0.01 -0.00 -0.04 1.21 0.94 1u0hB1 ILE 1019 HG23 -0.24 -0.02 -0.12 -0.04 0.93 0.51 1u0hB1 ILE 1019 HD13 -0.15 0.00 -0.13 -0.04 0.88 0.56 1u0hB1 TRP 1020 H 0.27 0.46 0.12 -0.55 7.97 8.27 1u0hB1 TRP 1020 HA -0.02 0.20 0.76 -0.75 4.62 4.80 1u0hB1 TRP 1020 HB2 -0.06 0.12 0.11 -0.04 3.23 3.37 1u0hB1 TRP 1020 HB3 -0.03 -0.25 0.18 -0.04 3.23 3.08 1u0hB1 TRP 1020 HD1 -0.01 -0.06 -0.03 -0.04 7.22 7.07 1u0hB1 TRP 1020 HE1 -0.01 -0.03 -0.10 -0.04 10.20 10.03 1u0hB1 TRP 1020 HE3 -0.09 0.38 0.07 -0.04 7.59 7.90 1u0hB1 TRP 1020 HZ2 -0.01 -0.06 -0.14 -0.04 7.44 7.19 1u0hB1 TRP 1020 HZ3 0.00 0.04 -0.27 -0.04 7.13 6.86 1u0hB1 TRP 1020 HH2 0.00 -0.01 -0.35 -0.04 7.19 6.79 1u0hB1 GLY 1021 H 0.28 0.14 0.06 -0.55 8.43 8.36 1u0hB1 GLY 1021 HA2 0.09 0.06 0.37 -0.51 4.01 4.03 1u0hB1 GLY 1021 HA3 0.08 0.28 0.92 -0.51 4.01 4.79 1u0hB1 ASN 1022 H 0.04 0.25 0.15 -0.55 8.53 8.42 1u0hB1 ASN 1022 HA 0.04 0.07 0.42 -0.75 4.76 4.53 1u0hB1 ASN 1022 HB2 0.02 0.05 0.12 -0.04 2.88 3.03 1u0hB1 ASN 1022 HB3 0.02 0.04 0.11 -0.04 2.79 2.91 1u0hB1 ASN 1022 HD21 0.00 0.03 -0.07 -0.04 7.03 6.96 1u0hB1 ASN 1022 HD22 0.01 0.02 0.01 -0.04 7.74 7.74 1u0hB1 THR 1023 H 0.03 0.22 -0.30 -0.55 8.28 7.68 1u0hB1 THR 1023 HA 0.00 0.02 0.21 -0.75 4.39 3.86 1u0hB1 THR 1023 HB 0.02 0.08 -0.24 -0.04 4.32 4.14 1u0hB1 THR 1023 HG23 0.00 0.00 -0.31 -0.04 1.22 0.87 1u0hB1 VAL 1024 H 0.04 0.40 -0.57 -0.55 8.24 7.56 1u0hB1 VAL 1024 HA 0.12 0.06 0.37 -0.75 4.13 3.92 1u0hB1 VAL 1024 HB 0.03 0.09 -0.07 -0.04 2.12 2.13 1u0hB1 VAL 1024 HG13 0.11 0.01 -0.14 -0.04 0.97 0.91 1u0hB1 VAL 1024 HG23 -0.02 0.05 -0.22 -0.04 0.95 0.71 1u0hB1 ASN 1025 H 0.02 0.28 -0.12 -0.55 8.53 8.17 1u0hB1 ASN 1025 HA -0.05 0.04 0.36 -0.75 4.76 4.36 1u0hB1 ASN 1025 HB2 0.02 -0.02 0.09 -0.04 2.88 2.92 1u0hB1 ASN 1025 HB3 0.00 0.11 0.15 -0.04 2.79 3.01 1u0hB1 ASN 1025 HD21 -0.01 0.01 -0.02 -0.04 7.03 6.97 1u0hB1 ASN 1025 HD22 0.00 -0.01 -0.00 -0.04 7.74 7.69 1u0hB1 VAL 1026 H -0.01 0.47 -0.25 -0.55 8.24 7.90 1u0hB1 VAL 1026 HA -0.04 0.04 0.36 -0.75 4.13 3.73 1u0hB1 VAL 1026 HB -0.00 0.08 -0.02 -0.04 2.12 2.14 1u0hB1 VAL 1026 HG13 -0.00 -0.00 -0.25 -0.04 0.97 0.67 1u0hB1 VAL 1026 HG23 -0.01 -0.00 -0.08 -0.04 0.95 0.82 1u0hB1 ALA 1027 H 0.00 0.34 -0.34 -0.55 8.40 7.86 1u0hB1 ALA 1027 HA 0.03 0.04 0.14 -0.75 4.34 3.80 1u0hB1 ALA 1027 HB3 0.25 0.06 -0.02 -0.04 1.41 1.65 1u0hB1 SER 1028 H -0.39 0.55 -0.21 -0.55 8.46 7.87 1u0hB1 SER 1028 HA -1.28 0.03 0.34 -0.75 4.49 2.82 1u0hB1 SER 1028 HB2 -0.59 -0.06 0.02 -0.04 3.95 3.27 1u0hB1 SER 1028 HB3 -0.94 0.05 0.06 -0.04 3.93 3.05 1u0hB1 ARG 1029 H -0.17 0.54 -0.17 -0.55 8.46 8.10 1u0hB1 ARG 1029 HA -0.09 -0.03 0.38 -0.75 4.34 3.84 1u0hB1 ARG 1029 HB2 -0.06 0.08 0.05 -0.04 1.90 1.93 1u0hB1 ARG 1029 HB3 -0.05 -0.03 0.06 -0.04 1.80 1.74 1u0hB1 ARG 1029 HG2 -0.09 0.20 0.12 -0.04 1.67 1.85 1u0hB1 ARG 1029 HG3 -0.05 -0.07 -0.03 -0.04 1.67 1.49 1u0hB1 ARG 1029 HD2 -0.06 -0.03 0.01 -0.04 3.22 3.10 1u0hB1 ARG 1029 HD3 -0.04 -0.01 0.02 -0.04 3.22 3.14 1u0hB1 MET 1030 H -0.09 0.41 -0.74 -0.55 8.47 7.50 1u0hB1 MET 1030 HA -0.01 0.01 0.43 -0.75 4.52 4.21 1u0hB1 MET 1030 HB2 -0.01 0.21 0.10 -0.04 2.15 2.42 1u0hB1 MET 1030 HB3 0.03 -0.02 0.19 -0.04 2.03 2.19 1u0hB1 MET 1030 HG2 -0.01 0.06 -0.13 -0.04 2.63 2.51 1u0hB1 MET 1030 HG3 0.02 -0.08 -0.17 -0.04 2.56 2.29 1u0hB1 MET 1030 HE3 0.03 0.01 -0.55 -0.04 2.10 1.55 1u0hB1 ASP 1031 H -0.07 0.31 -0.53 -0.55 8.40 7.57 1u0hB1 ASP 1031 HA 0.04 0.24 0.72 -0.75 4.63 4.88 1u0hB1 ASP 1031 HB2 0.05 0.01 -0.11 -0.04 2.71 2.62 1u0hB1 ASP 1031 HB3 -0.09 0.17 0.16 -0.04 2.70 2.90 1u0hB1 SER 1032 H -0.07 0.48 0.17 -0.55 8.46 8.49 1u0hB1 SER 1032 HA 0.00 0.02 0.33 -0.75 4.49 4.08 1u0hB1 SER 1032 HB2 -0.02 0.00 0.04 -0.04 3.95 3.93 1u0hB1 SER 1032 HB3 -0.04 -0.04 0.08 -0.04 3.93 3.89 1u0hB1 THR 1033 H 0.00 0.10 -0.69 -0.55 8.28 7.14 1u0hB1 THR 1033 HA 0.03 0.17 0.84 -0.75 4.39 4.68 1u0hB1 THR 1033 HB 0.02 -0.05 0.10 -0.04 4.32 4.34 1u0hB1 THR 1033 HG23 -0.01 -0.03 -0.07 -0.04 1.22 1.07 1u0hB1 GLY 1034 H 0.05 0.46 -0.43 -0.55 8.43 7.97 1u0hB1 GLY 1034 HA2 0.20 0.02 0.36 -0.51 4.01 4.08 1u0hB1 GLY 1034 HA3 0.10 0.11 0.33 -0.51 4.01 4.04 1u0hB1 VAL 1035 H 0.05 0.20 0.16 -0.55 8.24 8.10 1u0hB1 VAL 1035 HA -0.01 0.15 0.84 -0.75 4.13 4.36 1u0hB1 VAL 1035 HB -0.50 -0.04 0.04 -0.04 2.12 1.58 1u0hB1 VAL 1035 HG13 -0.15 0.05 -0.04 -0.04 0.97 0.79 1u0hB1 VAL 1035 HG23 0.07 0.01 -0.12 -0.04 0.95 0.86 1u0hB1 LEU 1036 H -0.02 0.10 0.11 -0.55 8.37 8.01 1u0hB1 LEU 1036 HA 0.00 0.11 0.41 -0.75 4.35 4.12 1u0hB1 LEU 1036 HB2 -0.01 -0.00 0.08 -0.04 1.64 1.67 1u0hB1 LEU 1036 HB3 0.02 -0.02 0.02 -0.04 1.64 1.61 1u0hB1 LEU 1036 HG 0.01 0.00 0.07 -0.04 1.64 1.69 1u0hB1 LEU 1036 HD13 0.03 -0.01 0.02 -0.04 0.93 0.93 1u0hB1 LEU 1036 HD23 0.04 0.01 -0.10 -0.04 0.89 0.80 1u0hB1 ASP 1037 H -0.00 0.84 0.42 -0.55 8.40 9.11 1u0hB1 ASP 1037 HA 0.00 -0.04 0.38 -0.75 4.63 4.21 1u0hB1 ASP 1037 HB2 -0.02 0.16 -0.21 -0.04 2.71 2.59 1u0hB1 ASP 1037 HB3 -0.00 -0.02 0.25 -0.04 2.70 2.89 1u0hB1 LYS 1038 H -0.06 0.38 -0.11 -0.55 8.42 8.08 1u0hB1 LYS 1038 HA -0.06 0.14 0.87 -0.75 4.32 4.51 1u0hB1 LYS 1038 HB2 -0.35 0.03 0.01 -0.04 1.87 1.52 1u0hB1 LYS 1038 HB3 -0.45 -0.03 0.03 -0.04 1.79 1.29 1u0hB1 LYS 1038 HG2 -0.19 0.15 -0.55 -0.04 1.46 0.83 1u0hB1 LYS 1038 HG3 -0.49 -0.08 -0.13 -0.04 1.46 0.72 1u0hB1 LYS 1038 HD2 -0.28 -0.07 -0.02 -0.04 1.69 1.27 1u0hB1 LYS 1038 HD3 -0.11 0.07 0.12 -0.04 1.68 1.73 1u0hB1 LYS 1038 HE2 -0.05 -0.06 0.01 -0.04 2.99 2.85 1u0hB1 LYS 1038 HE3 -0.07 0.10 -0.02 -0.04 2.99 2.96 1u0hB1 ILE 1039 H 0.01 0.20 0.22 -0.55 8.25 8.12 1u0hB1 ILE 1039 HA 0.01 0.11 0.78 -0.75 4.18 4.33 1u0hB1 ILE 1039 HB -0.07 -0.05 0.14 -0.04 1.89 1.88 1u0hB1 ILE 1039 HG12 -0.14 -0.01 -0.09 -0.04 1.49 1.21 1u0hB1 ILE 1039 HG13 -0.12 -0.00 -0.11 -0.04 1.21 0.94 1u0hB1 ILE 1039 HG23 -0.07 -0.01 -0.15 -0.04 0.93 0.66 1u0hB1 ILE 1039 HD13 -0.49 0.00 -0.04 -0.04 0.88 0.31 1u0hB1 GLN 1040 H 0.08 0.37 0.21 -0.55 8.47 8.59 1u0hB1 GLN 1040 HA 0.19 0.30 1.27 -0.75 4.36 5.37 1u0hB1 GLN 1040 HB2 0.19 0.05 0.22 -0.04 2.15 2.57 1u0hB1 GLN 1040 HB3 0.07 0.07 0.35 -0.04 2.02 2.47 1u0hB1 GLN 1040 HG2 -0.04 -0.08 -0.04 -0.04 2.40 2.20 1u0hB1 GLN 1040 HG3 -0.03 -0.03 -0.04 -0.04 2.39 2.25 1u0hB1 GLN 1040 HE21 0.06 -0.12 -0.52 -0.04 6.97 6.35 1u0hB1 GLN 1040 HE22 0.08 0.61 0.06 -0.04 7.69 8.40 1u0hB1 VAL 1041 H 0.07 0.91 0.44 -0.55 8.24 9.10 1u0hB1 VAL 1041 HA 0.04 0.33 1.05 -0.75 4.13 4.80 1u0hB1 VAL 1041 HB 0.00 -0.10 -0.12 -0.04 2.12 1.87 1u0hB1 VAL 1041 HG13 -0.03 0.00 -0.27 -0.04 0.97 0.63 1u0hB1 VAL 1041 HG23 0.04 0.04 -0.17 -0.04 0.95 0.81 1u0hB1 THR 1042 H 0.06 0.13 0.18 -0.55 8.28 8.10 1u0hB1 THR 1042 HA 0.09 0.24 0.65 -0.75 4.39 4.61 1u0hB1 THR 1042 HB 0.04 -0.09 0.20 -0.04 4.32 4.43 1u0hB1 THR 1042 HG23 0.03 0.06 0.00 -0.04 1.22 1.27 1u0hB1 GLU 1043 H 0.07 0.25 0.20 -0.55 8.60 8.57 1u0hB1 GLU 1043 HA -0.18 0.14 0.37 -0.75 4.29 3.87 1u0hB1 GLU 1043 HB2 0.11 0.13 0.18 -0.04 2.09 2.46 1u0hB1 GLU 1043 HB3 0.03 -0.10 0.24 -0.04 1.99 2.11 1u0hB1 GLU 1043 HG2 0.01 0.03 0.02 -0.04 2.34 2.35 1u0hB1 GLU 1043 HG3 -0.05 -0.03 -0.23 -0.04 2.34 1.99 1u0hB1 GLU 1044 H 0.01 0.17 0.06 -0.55 8.60 8.29 1u0hB1 GLU 1044 HA -0.02 0.07 0.36 -0.75 4.29 3.95 1u0hB1 GLU 1044 HB2 0.14 0.07 -0.07 -0.04 2.09 2.18 1u0hB1 GLU 1044 HB3 0.02 0.06 0.10 -0.04 1.99 2.13 1u0hB1 GLU 1044 HG2 -0.01 0.10 0.05 -0.04 2.34 2.44 1u0hB1 GLU 1044 HG3 0.01 -0.01 0.12 -0.04 2.34 2.42 1u0hB1 THR 1045 H 0.09 0.01 -0.51 -0.55 8.28 7.33 1u0hB1 THR 1045 HA 0.01 0.06 0.30 -0.75 4.39 4.01 1u0hB1 THR 1045 HB 0.05 0.06 0.00 -0.04 4.32 4.39 1u0hB1 THR 1045 HG23 -0.01 0.04 -0.17 -0.04 1.22 1.04 1u0hB1 SER 1046 H -0.08 0.54 -0.30 -0.55 8.46 8.08 1u0hB1 SER 1046 HA -0.11 -0.02 0.26 -0.75 4.49 3.86 1u0hB1 SER 1046 HB2 -0.39 0.04 -0.04 -0.04 3.95 3.52 1u0hB1 SER 1046 HB3 -0.42 0.28 0.30 -0.04 3.93 4.04 1u0hB1 LEU 1047 H -0.13 0.53 -0.06 -0.55 8.37 8.17 1u0hB1 LEU 1047 HA -0.08 0.01 0.34 -0.75 4.35 3.86 1u0hB1 LEU 1047 HB2 -0.06 0.06 0.16 -0.04 1.64 1.76 1u0hB1 LEU 1047 HB3 -0.06 -0.01 0.02 -0.04 1.64 1.55 1u0hB1 LEU 1047 HG -0.12 0.32 -0.08 -0.04 1.64 1.72 1u0hB1 LEU 1047 HD13 -0.04 -0.04 -0.07 -0.04 0.93 0.74 1u0hB1 LEU 1047 HD23 -0.10 -0.01 -0.05 -0.04 0.89 0.69 1u0hB1 ILE 1048 H -0.06 0.66 -0.02 -0.55 8.25 8.28 1u0hB1 ILE 1048 HA -0.06 -0.02 0.30 -0.75 4.18 3.64 1u0hB1 ILE 1048 HB -0.13 0.08 0.04 -0.04 1.89 1.84 1u0hB1 ILE 1048 HG12 -0.20 -0.05 0.03 -0.04 1.49 1.23 1u0hB1 ILE 1048 HG13 -0.08 0.17 0.09 -0.04 1.21 1.35 1u0hB1 ILE 1048 HG23 -0.04 -0.02 -0.15 -0.04 0.93 0.68 1u0hB1 ILE 1048 HD13 -0.19 -0.03 -0.07 -0.04 0.88 0.54 1u0hB1 LEU 1049 H -0.03 0.47 -0.53 -0.55 8.37 7.73 1u0hB1 LEU 1049 HA 0.14 0.03 0.38 -0.75 4.35 4.15 1u0hB1 LEU 1049 HB2 -0.01 0.21 0.07 -0.04 1.64 1.87 1u0hB1 LEU 1049 HB3 0.08 -0.09 -0.11 -0.04 1.64 1.48 1u0hB1 LEU 1049 HG -0.07 0.09 -0.08 -0.04 1.64 1.55 1u0hB1 LEU 1049 HD13 -0.18 -0.03 -0.16 -0.04 0.93 0.51 1u0hB1 LEU 1049 HD23 -0.09 -0.01 -0.12 -0.04 0.89 0.63 1u0hB1 GLN 1050 H 0.01 0.51 -0.03 -0.55 8.47 8.42 1u0hB1 GLN 1050 HA 0.08 0.23 0.69 -0.75 4.36 4.61 1u0hB1 GLN 1050 HB2 -0.01 0.12 0.25 -0.04 2.15 2.47 1u0hB1 GLN 1050 HB3 0.01 -0.09 0.09 -0.04 2.02 2.00 1u0hB1 GLN 1050 HG2 0.03 0.05 0.17 -0.04 2.40 2.61 1u0hB1 GLN 1050 HG3 0.01 0.04 0.03 -0.04 2.39 2.43 1u0hB1 GLN 1050 HE21 -0.09 -0.05 -0.08 -0.04 6.97 6.71 1u0hB1 GLN 1050 HE22 -0.03 -0.08 -0.03 -0.04 7.69 7.52 1u0hB1 THR 1051 H 0.00 0.52 -0.12 -0.55 8.28 8.14 1u0hB1 THR 1051 HA -0.00 0.03 0.40 -0.75 4.39 4.06 1u0hB1 THR 1051 HB -0.01 -0.05 0.16 -0.04 4.32 4.37 1u0hB1 THR 1051 HG23 -0.03 0.07 -0.02 -0.04 1.22 1.20 1u0hB1 LEU 1052 H 0.04 0.15 -1.53 -0.55 8.37 6.48 1u0hB1 LEU 1052 HA 0.01 0.08 0.71 -0.75 4.35 4.40 1u0hB1 LEU 1052 HB2 0.15 0.15 0.06 -0.04 1.64 1.96 1u0hB1 LEU 1052 HB3 0.06 -0.11 0.16 -0.04 1.64 1.71 1u0hB1 LEU 1052 HG 0.05 0.26 -0.23 -0.04 1.64 1.68 1u0hB1 LEU 1052 HD13 0.10 -0.06 -0.10 -0.04 0.93 0.82 1u0hB1 LEU 1052 HD23 0.06 -0.02 0.06 -0.04 0.89 0.95 1u0hB1 GLY 1053 H -0.01 0.53 0.21 -0.55 8.43 8.61 1u0hB1 GLY 1053 HA2 -0.06 -0.02 0.35 -0.51 4.01 3.77 1u0hB1 GLY 1053 HA3 -0.15 0.09 0.69 -0.51 4.01 4.13 1u0hB1 TYR 1054 H 0.08 0.23 0.29 -0.55 8.29 8.35 1u0hB1 TYR 1054 HA 0.04 0.18 1.00 -0.75 4.56 5.02 1u0hB1 TYR 1054 HB2 0.01 0.14 -0.31 -0.04 3.06 2.86 1u0hB1 TYR 1054 HB3 0.03 -0.04 -0.21 -0.04 2.98 2.73 1u0hB1 TYR 1054 HD2 0.05 0.02 0.00 -0.04 7.15 7.19 1u0hB1 TYR 1054 HE2 0.14 -0.04 -0.01 -0.04 6.85 6.90 1u0hB1 THR 1055 H 0.22 0.22 0.15 -0.55 8.28 8.32 1u0hB1 THR 1055 HA 0.08 0.12 0.79 -0.75 4.39 4.64 1u0hB1 THR 1055 HB 0.08 0.04 0.01 -0.04 4.32 4.41 1u0hB1 THR 1055 HG23 0.06 0.01 -0.06 -0.04 1.22 1.18 1u0hB1 CYS 1056 H 0.08 0.18 0.17 -0.55 8.50 8.38 1u0hB1 CYS 1056 HA 0.12 0.26 1.13 -0.75 4.58 5.33 1u0hB1 CYS 1056 HB2 0.03 -0.04 -0.06 -0.04 2.97 2.86 1u0hB1 CYS 1056 HB3 0.14 0.01 -0.04 -0.04 2.97 3.03 1u0hB1 THR 1057 H 0.20 0.58 0.31 -0.55 8.28 8.83 1u0hB1 THR 1057 HA 0.14 0.15 0.89 -0.75 4.39 4.81 1u0hB1 THR 1057 HB 0.20 0.04 0.05 -0.04 4.32 4.57 1u0hB1 THR 1057 HG23 0.09 -0.01 -0.18 -0.04 1.22 1.08 1u0hB1 CYS 1058 H -0.02 0.16 0.14 -0.55 8.50 8.24 1u0hB1 CYS 1058 HA -0.85 0.19 0.84 -0.75 4.58 4.00 1u0hB1 CYS 1058 HB2 -0.36 -0.02 0.09 -0.04 2.97 2.63 1u0hB1 CYS 1058 HB3 -0.20 0.01 0.14 -0.04 2.97 2.88 1u0hB1 ARG 1059 H -0.55 0.43 0.27 -0.55 8.46 8.06 1u0hB1 ARG 1059 HA -0.27 0.07 0.46 -0.75 4.34 3.84 1u0hB1 ARG 1059 HB2 -1.64 -0.03 -0.06 -0.04 1.90 0.13 1u0hB1 ARG 1059 HB3 -0.53 -0.00 -0.06 -0.04 1.80 1.16 1u0hB1 ARG 1059 HG2 -0.15 -0.00 -0.26 -0.04 1.67 1.21 1u0hB1 ARG 1059 HG3 -0.14 -0.01 -0.05 -0.04 1.67 1.43 1u0hB1 ARG 1059 HD2 -0.19 0.01 -0.14 -0.04 3.22 2.86 1u0hB1 ARG 1059 HD3 -0.19 -0.01 -0.25 -0.04 3.22 2.74 1u0hB1 GLY 1060 H -0.33 0.22 0.13 -0.55 8.43 7.90 1u0hB1 GLY 1060 HA2 -0.15 -0.02 0.24 -0.51 4.01 3.57 1u0hB1 GLY 1060 HA3 -0.11 0.23 0.81 -0.51 4.01 4.43 1u0hB1 ILE 1061 H -0.07 0.12 0.14 -0.55 8.25 7.88 1u0hB1 ILE 1061 HA -0.08 0.13 0.58 -0.75 4.18 4.06 1u0hB1 ILE 1061 HB -0.04 0.02 -0.01 -0.04 1.89 1.82 1u0hB1 ILE 1061 HG12 -0.05 -0.01 0.05 -0.04 1.49 1.44 1u0hB1 ILE 1061 HG13 -0.03 0.03 -0.04 -0.04 1.21 1.13 1u0hB1 ILE 1061 HG23 -0.03 -0.02 -0.17 -0.04 0.93 0.68 1u0hB1 ILE 1061 HD13 -0.06 -0.01 -0.20 -0.04 0.88 0.57 1u0hB1 ILE 1062 H -0.04 0.39 0.29 -0.55 8.25 8.33 1u0hB1 ILE 1062 HA -0.03 0.12 0.63 -0.75 4.18 4.14 1u0hB1 ILE 1062 HB -0.06 0.01 -0.26 -0.04 1.89 1.54 1u0hB1 ILE 1062 HG12 -0.03 0.10 0.03 -0.04 1.49 1.56 1u0hB1 ILE 1062 HG13 -0.02 0.04 -0.08 -0.04 1.21 1.11 1u0hB1 ILE 1062 HG23 -0.03 -0.00 -0.31 -0.04 0.93 0.55 1u0hB1 ILE 1062 HD13 -0.01 -0.05 0.05 -0.04 0.88 0.82 1u0hB1 ASN 1063 H -0.02 0.20 0.10 -0.55 8.53 8.27 1u0hB1 ASN 1063 HA -0.01 0.23 0.96 -0.75 4.76 5.18 1u0hB1 ASN 1063 HB2 -0.01 -0.03 0.01 -0.04 2.88 2.81 1u0hB1 ASN 1063 HB3 -0.01 0.01 0.14 -0.04 2.79 2.88 1u0hB1 ASN 1063 HD21 -0.01 -0.07 -0.15 -0.04 7.03 6.77 1u0hB1 ASN 1063 HD22 -0.01 -0.02 -0.17 -0.04 7.74 7.50 1u0hB1 VAL 1064 H -0.01 0.67 0.20 -0.55 8.24 8.55 1u0hB1 VAL 1064 HA -0.02 0.15 0.75 -0.75 4.13 4.25 1u0hB1 VAL 1064 HB -0.01 -0.05 -0.01 -0.04 2.12 2.01 1u0hB1 VAL 1064 HG13 -0.02 0.01 -0.16 -0.04 0.97 0.75 1u0hB1 VAL 1064 HG23 -0.02 0.03 -0.21 -0.04 0.95 0.71 1u0hB1 LYS 1065 H -0.01 0.23 0.02 -0.55 8.42 8.10 1u0hB1 LYS 1065 HA -0.01 -0.03 0.35 -0.75 4.32 3.88 1u0hB1 LYS 1065 HB2 -0.01 0.05 0.10 -0.04 1.87 1.97 1u0hB1 LYS 1065 HB3 -0.01 0.01 0.11 -0.04 1.79 1.86 1u0hB1 LYS 1065 HG2 -0.00 0.01 -0.25 -0.04 1.46 1.18 1u0hB1 LYS 1065 HG3 -0.00 -0.03 0.01 -0.04 1.46 1.39 1u0hB1 LYS 1065 HD2 -0.00 0.02 -0.00 -0.04 1.69 1.66 1u0hB1 LYS 1065 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.62 1u0hB1 LYS 1065 HE2 0.00 -0.00 -0.05 -0.04 2.99 2.90 1u0hB1 LYS 1065 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1u0hB1 GLY 1066 H -0.00 0.10 0.16 -0.55 8.43 8.14 1u0hB1 GLY 1066 HA2 -0.00 0.01 0.40 -0.51 4.01 3.91 1u0hB1 GLY 1066 HA3 -0.00 0.20 0.78 -0.51 4.01 4.48 1u0hB1 LYS 1067 H -0.01 0.62 -0.31 -0.55 8.42 8.17 1u0hB1 LYS 1067 HA -0.00 0.17 0.83 -0.75 4.32 4.56 1u0hB1 LYS 1067 HB2 -0.00 -0.04 -0.07 -0.04 1.87 1.72 1u0hB1 LYS 1067 HB3 -0.01 0.04 -0.07 -0.04 1.79 1.71 1u0hB1 LYS 1067 HG2 -0.00 0.00 0.05 -0.04 1.46 1.47 1u0hB1 LYS 1067 HG3 -0.00 0.01 0.08 -0.04 1.46 1.51 1u0hB1 LYS 1067 HD2 -0.00 -0.02 -0.05 -0.04 1.69 1.57 1u0hB1 LYS 1067 HD3 -0.01 -0.01 -0.06 -0.04 1.68 1.57 1u0hB1 LYS 1067 HE2 -0.00 0.00 0.01 -0.04 2.99 2.96 1u0hB1 LYS 1067 HE3 -0.00 0.01 0.01 -0.04 2.99 2.97 1u0hB1 GLY 1068 H -0.01 0.05 -0.05 -0.55 8.43 7.87 1u0hB1 GLY 1068 HA2 -0.01 -0.03 0.23 -0.51 4.01 3.69 1u0hB1 GLY 1068 HA3 -0.01 0.11 0.56 -0.51 4.01 4.16 1u0hB1 ASP 1069 H -0.01 0.19 0.20 -0.55 8.40 8.24 1u0hB1 ASP 1069 HA -0.01 0.22 0.93 -0.75 4.63 5.01 1u0hB1 ASP 1069 HB2 -0.01 -0.00 0.10 -0.04 2.71 2.76 1u0hB1 ASP 1069 HB3 -0.02 -0.01 -0.07 -0.04 2.70 2.56 1u0hB1 LEU 1070 H -0.02 0.85 0.38 -0.55 8.37 9.03 1u0hB1 LEU 1070 HA -0.01 0.13 0.94 -0.75 4.35 4.67 1u0hB1 LEU 1070 HB2 -0.01 0.03 -0.04 -0.04 1.64 1.58 1u0hB1 LEU 1070 HB3 0.00 -0.03 -0.01 -0.04 1.64 1.57 1u0hB1 LEU 1070 HG -0.01 -0.04 -0.52 -0.04 1.64 1.03 1u0hB1 LEU 1070 HD13 -0.01 -0.01 -0.12 -0.04 0.93 0.75 1u0hB1 LEU 1070 HD23 -0.00 0.08 -0.10 -0.04 0.89 0.83 1u0hB1 LYS 1071 H 0.00 0.13 0.17 -0.55 8.42 8.17 1u0hB1 LYS 1071 HA -0.09 0.17 0.65 -0.75 4.32 4.30 1u0hB1 LYS 1071 HB2 -0.02 -0.01 0.07 -0.04 1.87 1.86 1u0hB1 LYS 1071 HB3 0.05 -0.07 0.17 -0.04 1.79 1.90 1u0hB1 LYS 1071 HG2 -0.27 0.10 -0.18 -0.04 1.46 1.07 1u0hB1 LYS 1071 HG3 -0.17 -0.01 -0.07 -0.04 1.46 1.17 1u0hB1 LYS 1071 HD2 0.13 -0.05 -0.03 -0.04 1.69 1.70 1u0hB1 LYS 1071 HD3 -0.06 0.02 -0.05 -0.04 1.68 1.55 1u0hB1 LYS 1071 HE2 -0.04 0.01 -0.04 -0.04 2.99 2.88 1u0hB1 LYS 1071 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 1u0hB1 THR 1072 H -0.19 0.61 0.36 -0.55 8.28 8.51 1u0hB1 THR 1072 HA 0.07 0.12 1.03 -0.75 4.39 4.86 1u0hB1 THR 1072 HB -0.11 0.05 0.05 -0.04 4.32 4.27 1u0hB1 THR 1072 HG23 -0.04 0.01 -0.24 -0.04 1.22 0.91 1u0hB1 TYR 1073 H 0.07 0.81 0.42 -0.55 8.29 9.04 1u0hB1 TYR 1073 HA -0.24 0.04 1.17 -0.75 4.56 4.78 1u0hB1 TYR 1073 HB2 -0.04 0.02 -0.05 -0.04 3.06 2.94 1u0hB1 TYR 1073 HB3 -0.03 0.01 -0.04 -0.04 2.98 2.88 1u0hB1 TYR 1073 HD2 -0.04 -0.04 -0.52 -0.04 7.15 6.51 1u0hB1 TYR 1073 HE2 -0.02 -0.02 -0.17 -0.04 6.85 6.59 1u0hB1 PHE 1074 H 0.06 0.74 0.41 -0.55 8.34 8.99 1u0hB1 PHE 1074 HA 0.03 0.38 1.09 -0.75 4.62 5.37 1u0hB1 PHE 1074 HB2 0.04 -0.07 0.11 -0.04 3.15 3.18 1u0hB1 PHE 1074 HB3 0.03 0.09 -0.00 -0.04 3.06 3.14 1u0hB1 PHE 1074 HD2 0.01 0.10 -0.08 -0.04 7.28 7.27 1u0hB1 PHE 1074 HE2 -0.00 0.01 -0.05 -0.04 7.38 7.30 1u0hB1 PHE 1074 HZ -0.00 0.07 -0.08 -0.04 7.32 7.27 1u0hB1 VAL 1075 H 0.15 0.37 0.30 -0.55 8.24 8.51 1u0hB1 VAL 1075 HA 0.07 0.05 0.61 -0.75 4.13 4.10 1u0hB1 VAL 1075 HB -0.04 -0.10 0.16 -0.04 2.12 2.10 1u0hB1 VAL 1075 HG13 -0.13 0.06 -0.06 -0.04 0.97 0.81 1u0hB1 VAL 1075 HG23 -0.12 -0.00 -0.06 -0.04 0.95 0.72 1u0hB1 ASN 1076 H 0.12 0.57 0.41 -0.55 8.53 9.09 1u0hB1 ASN 1076 HA 0.10 0.10 0.63 -0.75 4.76 4.84 1u0hB1 ASN 1076 HB2 0.12 0.10 0.08 -0.04 2.88 3.14 1u0hB1 ASN 1076 HB3 0.09 0.02 0.04 -0.04 2.79 2.89 1u0hB1 ASN 1076 HD21 0.10 -0.04 -0.13 -0.04 7.03 6.92 1u0hB1 ASN 1076 HD22 0.08 0.02 -0.02 -0.04 7.74 7.78 1u0hB1 THR 1077 H 0.08 0.23 0.07 -0.55 8.28 8.12 1u0hB1 THR 1077 HA 0.12 0.23 0.64 -0.75 4.39 4.63 1u0hB1 THR 1077 HB 0.03 0.00 0.07 -0.04 4.32 4.38 1u0hB1 THR 1077 HG23 -0.13 0.01 0.04 -0.04 1.22 1.09