============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. TYR 1 0.840 16.550 47.874 37.859 -99.200 -91.000 TRP 6 1.040 30.309 52.944 22.890 -99.200 -91.000 TRP6 6 1.020 31.111 50.835 23.552 -99.200 -91.000 PHE 11 1.000 35.909 50.136 26.345 -99.200 -91.000 HIS 51 0.900 23.408 49.197 46.007 -99.200 -91.000 HIS 52 0.900 28.686 43.613 52.799 -99.200 -91.000 HIS 64 0.900 28.749 50.352 20.982 -99.200 -91.000 TYR 67 0.840 29.654 40.913 20.982 -99.200 -91.000 TYR 69 0.840 30.760 46.262 24.863 -99.200 -91.000 TYR 74 0.840 40.647 49.113 38.376 -99.200 -91.000 HIS 77 0.900 45.474 48.822 45.654 -99.200 -91.000 PHE 83 1.000 47.880 44.454 48.679 -99.200 -91.000 PHE 96 1.000 59.996 48.763 53.941 -99.200 -91.000 HIS 113 0.900 40.902 46.004 60.202 -99.200 -91.000 PHE 114 1.000 43.936 42.986 53.172 -99.200 -91.000 TYR 124 0.840 24.471 41.486 52.022 -99.200 -91.000 PHE 130 1.000 22.852 34.893 46.654 -99.200 -91.000 HIS 132 0.900 33.041 32.615 46.507 -99.200 -91.000 TYR 146 0.840 45.941 49.961 49.815 -99.200 -91.000 PHE 153 1.000 31.637 38.744 38.847 -99.200 -91.000 TYR 162 0.840 26.291 16.274 41.768 -99.200 -91.000 TRP 173 1.040 42.058 27.407 48.630 -99.200 -91.000 TRP6 173 1.020 43.784 26.931 47.082 -99.200 -91.000 TYR 181 0.840 29.887 11.902 50.054 -99.200 -91.000 TYR 184 0.840 31.131 22.271 45.474 -99.200 -91.000 TRP 191 1.040 37.823 22.447 54.212 -99.200 -91.000 TRP6 191 1.020 37.981 20.529 55.584 -99.200 -91.000 TYR 193 0.840 37.090 33.185 56.525 -99.200 -91.000 TRP 198 1.040 47.503 27.599 56.885 -99.200 -91.000 TRP6 198 1.020 48.812 27.596 54.929 -99.200 -91.000 TYR 208 0.840 46.001 21.012 52.715 -99.200 -91.000 TYR 217 0.840 40.502 13.430 46.136 -99.200 -91.000 TYR 224 0.840 48.072 16.633 57.193 -99.200 -91.000 TYR 237 0.840 46.351 25.439 63.741 -99.200 -91.000 TRP 244 1.040 40.184 24.157 57.426 -99.200 -91.000 TRP6 244 1.020 42.305 24.883 58.146 -99.200 -91.000 TYR 249 0.840 26.456 17.719 62.115 -99.200 -91.000 PHE 254 1.000 31.365 32.363 55.798 -99.200 -91.000 TYR 271 0.840 44.871 38.262 68.755 -99.200 -91.000 TYR 277 0.840 59.877 39.882 67.672 -99.200 -91.000 PHE 280 1.000 58.269 36.148 59.444 -99.200 -91.000 TYR 282 0.840 58.740 35.906 53.564 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wqbA1 TYR 816 HA 0.03 -0.16 0.15 -0.75 4.56 3.82 2wqbA1 TYR 816 HB2 0.02 -0.05 -0.01 -0.04 3.06 2.98 2wqbA1 TYR 816 HB3 0.02 0.05 -0.03 -0.04 2.98 2.97 2wqbA1 TYR 816 HD2 0.02 0.02 -0.02 -0.04 7.15 7.13 2wqbA1 TYR 816 HE2 0.02 -0.01 -0.00 -0.04 6.85 6.81 2wqbA1 PRO 817 HA -0.05 0.00 0.29 -0.51 4.44 4.17 2wqbA1 PRO 817 HB2 0.02 0.07 0.05 -0.04 2.28 2.39 2wqbA1 PRO 817 HB3 -0.01 -0.08 0.18 -0.04 2.02 2.07 2wqbA1 PRO 817 HG2 0.04 0.06 0.07 -0.04 2.03 2.16 2wqbA1 PRO 817 HG3 0.04 -0.05 0.03 -0.04 2.03 2.00 2wqbA1 PRO 817 HD2 0.08 0.31 0.16 -0.04 3.68 4.19 2wqbA1 PRO 817 HD3 0.11 0.10 -0.37 -0.04 3.65 3.45 2wqbA1 VAL 818 H -0.01 0.13 0.19 -0.55 8.24 8.00 2wqbA1 VAL 818 HA 0.05 0.28 0.94 -0.75 4.13 4.64 2wqbA1 VAL 818 HB -0.01 -0.07 0.13 -0.04 2.12 2.13 2wqbA1 VAL 818 HG13 0.03 -0.02 -0.14 -0.04 0.97 0.80 2wqbA1 VAL 818 HG23 0.02 0.01 -0.03 -0.04 0.95 0.92 2wqbA1 LEU 819 H 0.06 0.75 0.35 -0.55 8.37 8.97 2wqbA1 LEU 819 HA 0.01 0.14 0.86 -0.75 4.35 4.60 2wqbA1 LEU 819 HB2 0.05 0.03 -0.18 -0.04 1.64 1.49 2wqbA1 LEU 819 HB3 0.02 -0.02 -0.27 -0.04 1.64 1.33 2wqbA1 LEU 819 HG -0.01 -0.04 -0.22 -0.04 1.64 1.33 2wqbA1 LEU 819 HD13 -0.06 -0.02 -0.04 -0.04 0.93 0.77 2wqbA1 LEU 819 HD23 0.01 0.01 -0.19 -0.04 0.89 0.68 2wqbA1 ASP 820 H -0.00 0.19 0.16 -0.55 8.40 8.20 2wqbA1 ASP 820 HA 0.08 0.16 0.86 -0.75 4.63 4.97 2wqbA1 ASP 820 HB2 0.02 0.07 0.09 -0.04 2.71 2.85 2wqbA1 ASP 820 HB3 -0.00 0.00 0.08 -0.04 2.70 2.74 2wqbA1 TRP 821 H 0.25 0.21 0.16 -0.55 7.97 8.04 2wqbA1 TRP 821 HA -0.20 0.11 0.32 -0.75 4.62 4.09 2wqbA1 TRP 821 HB2 -0.11 0.07 0.13 -0.04 3.23 3.29 2wqbA1 TRP 821 HB3 -0.07 -0.05 0.11 -0.04 3.23 3.17 2wqbA1 TRP 821 HD1 -0.12 -0.01 -0.17 -0.04 7.22 6.89 2wqbA1 TRP 821 HE1 -0.17 0.02 -0.06 -0.04 10.20 9.95 2wqbA1 TRP 821 HE3 -0.46 0.02 -0.09 -0.04 7.59 7.02 2wqbA1 TRP 821 HZ2 -0.05 0.01 -0.06 -0.04 7.44 7.30 2wqbA1 TRP 821 HZ3 -1.60 0.02 -0.11 -0.04 7.13 5.39 2wqbA1 TRP 821 HH2 0.01 0.02 -0.09 -0.04 7.19 7.08 2wqbA1 ASN 822 H 0.11 0.04 -0.23 -0.55 8.53 7.91 2wqbA1 ASN 822 HA -0.12 0.16 0.32 -0.75 4.76 4.36 2wqbA1 ASN 822 HB2 0.02 -0.02 0.00 -0.04 2.88 2.84 2wqbA1 ASN 822 HB3 -0.00 0.06 0.12 -0.04 2.79 2.93 2wqbA1 ASN 822 HD21 0.10 0.01 0.02 -0.04 7.03 7.12 2wqbA1 ASN 822 HD22 0.06 0.01 0.02 -0.04 7.74 7.79 2wqbA1 ASP 823 H -0.18 0.35 -0.73 -0.55 8.40 7.29 2wqbA1 ASP 823 HA -0.15 0.17 0.78 -0.75 4.63 4.68 2wqbA1 ASP 823 HB2 -0.12 0.15 0.10 -0.04 2.71 2.80 2wqbA1 ASP 823 HB3 -0.11 -0.22 0.21 -0.04 2.70 2.53 2wqbA1 ILE 824 H -0.49 0.44 -0.03 -0.55 8.25 7.61 2wqbA1 ILE 824 HA -0.46 0.24 0.66 -0.75 4.18 3.87 2wqbA1 ILE 824 HB -1.28 0.06 0.10 -0.04 1.89 0.72 2wqbA1 ILE 824 HG12 -0.37 -0.04 -0.17 -0.04 1.49 0.87 2wqbA1 ILE 824 HG13 -0.54 0.08 0.09 -0.04 1.21 0.79 2wqbA1 ILE 824 HG23 -1.20 -0.04 -0.20 -0.04 0.93 -0.55 2wqbA1 ILE 824 HD13 -0.36 -0.02 -0.19 -0.04 0.88 0.28 2wqbA1 LYS 825 H -0.40 0.43 0.23 -0.55 8.42 8.13 2wqbA1 LYS 825 HA -0.33 0.12 0.56 -0.75 4.32 3.92 2wqbA1 PHE 826 H -0.30 0.14 -0.03 -0.55 8.34 7.60 2wqbA1 PHE 826 HA -0.13 0.06 0.70 -0.75 4.62 4.50 2wqbA1 PHE 826 HB2 -0.07 0.00 -0.02 -0.04 3.15 3.01 2wqbA1 PHE 826 HB3 -0.06 0.02 -0.07 -0.04 3.06 2.91 2wqbA1 PHE 826 HD2 -0.10 0.02 -0.13 -0.04 7.28 7.02 2wqbA1 PHE 826 HE2 -0.18 0.00 -0.13 -0.04 7.38 7.03 2wqbA1 PHE 826 HZ -0.23 -0.00 -0.13 -0.04 7.32 6.92 2wqbA1 GLN 827 H 0.04 0.85 0.48 -0.55 8.47 9.29 2wqbA1 GLN 827 HA -0.01 0.13 0.57 -0.75 4.36 4.30 2wqbA1 GLN 827 HB2 -0.07 -0.02 -0.02 -0.04 2.15 2.00 2wqbA1 GLN 827 HB3 -0.05 -0.04 -0.02 -0.04 2.02 1.86 2wqbA1 GLN 827 HG2 -0.09 0.00 -0.09 -0.04 2.40 2.18 2wqbA1 GLN 827 HG3 -0.14 0.01 -0.27 -0.04 2.39 1.95 2wqbA1 GLN 827 HE21 -0.07 -0.04 -0.12 -0.04 6.97 6.70 2wqbA1 GLN 827 HE22 -0.06 0.05 -0.36 -0.04 7.69 7.28 2wqbA1 ASP 828 H 0.02 0.31 0.34 -0.55 8.40 8.52 2wqbA1 ASP 828 HA 0.00 0.08 0.52 -0.75 4.63 4.48 2wqbA1 ASP 828 HB2 -0.01 0.13 -0.30 -0.04 2.71 2.49 2wqbA1 ASP 828 HB3 -0.00 -0.04 -0.09 -0.04 2.70 2.52 2wqbA1 VAL 829 H -0.00 0.16 0.19 -0.55 8.24 8.04 2wqbA1 VAL 829 HA -0.01 0.14 0.97 -0.75 4.13 4.47 2wqbA1 VAL 829 HB -0.01 -0.02 0.08 -0.04 2.12 2.12 2wqbA1 VAL 829 HG13 -0.02 0.04 -0.08 -0.04 0.97 0.88 2wqbA1 VAL 829 HG23 -0.04 -0.01 -0.03 -0.04 0.95 0.84 2wqbA1 ILE 830 H 0.01 0.64 0.22 -0.55 8.25 8.57 2wqbA1 ILE 830 HA 0.03 0.12 0.75 -0.75 4.18 4.33 2wqbA1 ILE 830 HB 0.06 -0.00 -0.03 -0.04 1.89 1.88 2wqbA1 ILE 830 HG12 0.05 -0.00 -0.24 -0.04 1.49 1.25 2wqbA1 ILE 830 HG13 0.06 0.01 -0.15 -0.04 1.21 1.09 2wqbA1 ILE 830 HG23 0.08 -0.01 -0.25 -0.04 0.93 0.71 2wqbA1 ILE 830 HD13 0.16 0.00 -0.20 -0.04 0.88 0.79 2wqbA1 GLY 831 H 0.02 0.15 0.09 -0.55 8.43 8.14 2wqbA1 GLY 831 HA2 0.01 -0.00 0.28 -0.51 4.01 3.79 2wqbA1 GLY 831 HA3 0.01 0.12 0.62 -0.51 4.01 4.25 2wqbA1 GLU 832 H -0.00 0.12 0.14 -0.55 8.60 8.31 2wqbA1 GLU 832 HA -0.00 0.16 0.88 -0.75 4.29 4.58 2wqbA1 GLU 832 HB2 -0.00 0.01 0.06 -0.04 2.09 2.12 2wqbA1 GLU 832 HB3 -0.00 -0.00 -0.01 -0.04 1.99 1.93 2wqbA1 GLU 832 HG2 0.01 -0.19 -0.55 -0.04 2.34 1.56 2wqbA1 GLU 832 HG3 0.01 0.01 -0.08 -0.04 2.34 2.23 2wqbA1 GLY 833 H -0.01 0.16 0.07 -0.55 8.43 8.10 2wqbA1 GLY 833 HA2 -0.02 0.24 0.25 -0.51 4.01 3.97 2wqbA1 GLY 833 HA3 -0.01 0.13 0.51 -0.51 4.01 4.12 2wqbA1 GLY 836 HA2 -0.03 -0.13 0.46 -0.51 4.01 3.80 2wqbA1 GLY 836 HA3 -0.04 -0.05 0.32 -0.51 4.01 3.72 2wqbA1 GLN 837 H -0.06 0.13 0.11 -0.55 8.47 8.10 2wqbA1 GLN 837 HA -0.05 0.17 0.71 -0.75 4.36 4.44 2wqbA1 GLN 837 HB2 -0.09 0.01 0.02 -0.04 2.15 2.05 2wqbA1 GLN 837 HB3 -0.07 0.01 0.03 -0.04 2.02 1.95 2wqbA1 GLN 837 HG2 -0.09 0.00 0.20 -0.04 2.40 2.47 2wqbA1 GLN 837 HG3 -0.14 -0.09 0.23 -0.04 2.39 2.35 2wqbA1 GLN 837 HE21 -0.12 -0.02 0.00 -0.04 6.97 6.79 2wqbA1 GLN 837 HE22 -0.10 0.02 0.00 -0.04 7.69 7.58 2wqbA1 VAL 838 H -0.03 0.27 0.17 -0.55 8.24 8.10 2wqbA1 VAL 838 HA -0.03 0.29 1.21 -0.75 4.13 4.85 2wqbA1 VAL 838 HB 0.00 -0.00 -0.06 -0.04 2.12 2.03 2wqbA1 VAL 838 HG13 -0.03 0.02 -0.32 -0.04 0.97 0.60 2wqbA1 VAL 838 HG23 0.02 0.05 -0.16 -0.04 0.95 0.82 2wqbA1 LEU 839 H 0.04 0.46 0.33 -0.55 8.37 8.64 2wqbA1 LEU 839 HA 0.01 0.09 1.05 -0.75 4.35 4.75 2wqbA1 LEU 839 HB2 0.09 0.03 0.03 -0.04 1.64 1.75 2wqbA1 LEU 839 HB3 0.13 0.03 -0.10 -0.04 1.64 1.66 2wqbA1 LEU 839 HG -0.08 0.03 -0.20 -0.04 1.64 1.34 2wqbA1 LEU 839 HD13 -0.15 -0.01 -0.18 -0.04 0.93 0.54 2wqbA1 LEU 839 HD23 -0.38 -0.01 -0.14 -0.04 0.89 0.32 2wqbA1 LYS 840 H 0.02 0.77 0.38 -0.55 8.42 9.04 2wqbA1 LYS 840 HA -0.09 0.21 0.96 -0.75 4.32 4.64 2wqbA1 LYS 840 HB2 -0.08 0.00 0.02 -0.04 1.87 1.77 2wqbA1 LYS 840 HB3 -0.08 -0.11 0.16 -0.04 1.79 1.71 2wqbA1 LYS 840 HG2 -0.32 0.11 -0.09 -0.04 1.46 1.12 2wqbA1 LYS 840 HG3 -0.81 0.04 0.09 -0.04 1.46 0.74 2wqbA1 LYS 840 HD2 -0.48 -0.00 -0.04 -0.04 1.69 1.12 2wqbA1 LYS 840 HD3 -0.16 -0.03 -0.06 -0.04 1.68 1.39 2wqbA1 LYS 840 HE2 -0.19 -0.02 -0.04 -0.04 2.99 2.70 2wqbA1 LYS 840 HE3 -0.16 -0.03 -0.08 -0.04 2.99 2.68 2wqbA1 ALA 841 H -0.13 0.52 0.29 -0.55 8.40 8.53 2wqbA1 ALA 841 HA -0.13 0.20 1.02 -0.75 4.34 4.67 2wqbA1 ALA 841 HB3 -0.23 -0.03 -0.18 -0.04 1.41 0.93 2wqbA1 ARG 842 H -0.25 0.35 0.24 -0.55 8.46 8.24 2wqbA1 ARG 842 HA -0.15 0.17 0.53 -0.75 4.34 4.14 2wqbA1 ARG 842 HB2 -0.16 -0.03 0.14 -0.04 1.90 1.81 2wqbA1 ARG 842 HB3 -0.12 0.03 -0.02 -0.04 1.80 1.64 2wqbA1 ARG 842 HG2 -0.14 0.12 -0.02 -0.04 1.67 1.59 2wqbA1 ARG 842 HG3 -0.13 0.01 -0.13 -0.04 1.67 1.38 2wqbA1 ARG 842 HD2 -0.09 -0.02 -0.07 -0.04 3.22 3.01 2wqbA1 ARG 842 HD3 -0.09 -0.00 -0.08 -0.04 3.22 3.01 2wqbA1 ILE 843 H -0.11 0.59 0.19 -0.55 8.25 8.37 2wqbA1 ILE 843 HA -0.18 0.39 0.92 -0.75 4.18 4.56 2wqbA1 ILE 843 HB -0.10 0.03 -0.08 -0.04 1.89 1.70 2wqbA1 ILE 843 HG12 -0.07 0.05 -0.18 -0.04 1.49 1.26 2wqbA1 ILE 843 HG13 -0.06 -0.00 -0.39 -0.04 1.21 0.72 2wqbA1 ILE 843 HG23 -0.16 -0.03 -0.30 -0.04 0.93 0.39 2wqbA1 ILE 843 HD13 -0.02 -0.00 -0.28 -0.04 0.88 0.53 2wqbA1 LYS 844 H -0.11 0.17 0.13 -0.55 8.42 8.06 2wqbA1 LYS 844 HA -0.06 0.44 0.89 -0.75 4.32 4.83 2wqbA1 LYS 844 HB2 -0.07 0.05 0.01 -0.04 1.87 1.82 2wqbA1 LYS 844 HB3 -0.07 -0.06 0.14 -0.04 1.79 1.76 2wqbA1 LYS 844 HG2 -0.04 -0.00 -0.21 -0.04 1.46 1.17 2wqbA1 LYS 844 HG3 -0.04 0.02 -0.13 -0.04 1.46 1.27 2wqbA1 LYS 844 HD2 -0.04 0.02 -0.06 -0.04 1.69 1.57 2wqbA1 LYS 844 HD3 -0.04 -0.02 -0.37 -0.04 1.68 1.21 2wqbA1 LYS 844 HE2 -0.02 -0.07 -0.03 -0.04 2.99 2.82 2wqbA1 LYS 844 HE3 -0.03 -0.06 -0.04 -0.04 2.99 2.82 2wqbA1 LYS 845 H -0.04 0.70 0.12 -0.55 8.42 8.65 2wqbA1 LYS 845 HA -0.02 0.07 0.82 -0.75 4.32 4.43 2wqbA1 LYS 845 HB2 -0.01 0.06 -0.17 -0.04 1.87 1.70 2wqbA1 LYS 845 HB3 -0.02 0.00 -0.13 -0.04 1.79 1.60 2wqbA1 LYS 845 HG2 -0.00 -0.02 -0.13 -0.04 1.46 1.26 2wqbA1 LYS 845 HG3 -0.00 -0.04 -0.22 -0.04 1.46 1.16 2wqbA1 LYS 845 HD2 0.01 0.08 -0.02 -0.04 1.69 1.72 2wqbA1 LYS 845 HD3 0.02 -0.08 -0.07 -0.04 1.68 1.50 2wqbA1 LYS 845 HE2 0.03 -0.12 -0.02 -0.04 2.99 2.84 2wqbA1 LYS 845 HE3 0.05 0.27 0.11 -0.04 2.99 3.37 2wqbA1 ASP 846 H -0.02 0.17 0.13 -0.55 8.40 8.14 2wqbA1 ASP 846 HA -0.01 0.03 0.35 -0.75 4.63 4.24 2wqbA1 ASP 846 HB2 -0.01 0.20 0.17 -0.04 2.71 3.03 2wqbA1 ASP 846 HB3 -0.01 -0.00 0.20 -0.04 2.70 2.84 2wqbA1 GLY 847 H -0.02 0.03 -0.19 -0.55 8.43 7.70 2wqbA1 GLY 847 HA2 -0.02 -0.01 0.21 -0.51 4.01 3.67 2wqbA1 GLY 847 HA3 -0.02 0.08 0.28 -0.51 4.01 3.84 2wqbA1 LEU 848 H -0.03 0.24 -0.59 -0.55 8.37 7.44 2wqbA1 LEU 848 HA -0.03 0.16 0.88 -0.75 4.35 4.61 2wqbA1 LEU 848 HB2 -0.02 0.19 0.01 -0.04 1.64 1.78 2wqbA1 LEU 848 HB3 -0.03 0.01 -0.10 -0.04 1.64 1.49 2wqbA1 LEU 848 HG -0.02 0.04 -0.12 -0.04 1.64 1.50 2wqbA1 LEU 848 HD13 -0.02 0.00 -0.02 -0.04 0.93 0.85 2wqbA1 LEU 848 HD23 -0.02 -0.01 0.07 -0.04 0.89 0.88 2wqbA1 ARG 849 H -0.03 0.18 0.16 -0.55 8.46 8.21 2wqbA1 ARG 849 HA -0.06 0.34 1.06 -0.75 4.34 4.93 2wqbA1 ARG 849 HB2 -0.04 -0.04 0.10 -0.04 1.90 1.88 2wqbA1 ARG 849 HB3 -0.06 0.04 -0.01 -0.04 1.80 1.73 2wqbA1 ARG 849 HG2 -0.05 -0.01 -0.27 -0.04 1.67 1.30 2wqbA1 ARG 849 HG3 -0.04 -0.01 -0.05 -0.04 1.67 1.52 2wqbA1 ARG 849 HD2 -0.05 -0.02 -0.08 -0.04 3.22 3.03 2wqbA1 ARG 849 HD3 -0.05 -0.02 -0.05 -0.04 3.22 3.06 2wqbA1 MET 850 H -0.06 0.69 0.31 -0.55 8.47 8.86 2wqbA1 MET 850 HA -0.04 0.08 0.79 -0.75 4.52 4.60 2wqbA1 MET 850 HB2 -0.02 0.07 -0.03 -0.04 2.15 2.13 2wqbA1 MET 850 HB3 -0.02 0.05 -0.18 -0.04 2.03 1.83 2wqbA1 MET 850 HG2 -0.04 -0.02 -0.29 -0.04 2.63 2.25 2wqbA1 MET 850 HG3 -0.03 -0.05 -0.24 -0.04 2.56 2.19 2wqbA1 MET 850 HE3 -0.02 0.00 -0.15 -0.04 2.10 1.89 2wqbA1 ASP 851 H -0.03 0.11 0.18 -0.55 8.40 8.11 2wqbA1 ASP 851 HA -0.15 0.23 0.69 -0.75 4.63 4.65 2wqbA1 ASP 851 HB2 0.05 -0.06 0.11 -0.04 2.71 2.77 2wqbA1 ASP 851 HB3 -0.43 0.09 0.08 -0.04 2.70 2.39 2wqbA1 ALA 852 H -0.14 0.32 0.18 -0.55 8.40 8.22 2wqbA1 ALA 852 HA 0.05 0.21 0.62 -0.75 4.34 4.46 2wqbA1 ALA 852 HB3 -0.03 -0.01 -0.16 -0.04 1.41 1.17 2wqbA1 ALA 853 H 0.10 0.68 0.20 -0.55 8.40 8.84 2wqbA1 ALA 853 HA 0.06 0.24 0.78 -0.75 4.34 4.67 2wqbA1 ALA 853 HB3 0.17 0.00 0.05 -0.04 1.41 1.59 2wqbA1 ILE 854 H 0.08 0.63 0.22 -0.55 8.25 8.63 2wqbA1 ILE 854 HA 0.09 0.38 0.87 -0.75 4.18 4.77 2wqbA1 ILE 854 HB 0.28 -0.03 -0.04 -0.04 1.89 2.05 2wqbA1 ILE 854 HG12 0.05 -0.08 -0.37 -0.04 1.49 1.06 2wqbA1 ILE 854 HG13 0.07 -0.02 -0.25 -0.04 1.21 0.97 2wqbA1 ILE 854 HG23 0.29 -0.00 -0.36 -0.04 0.93 0.82 2wqbA1 ILE 854 HD13 -0.00 0.01 -0.31 -0.04 0.88 0.54 2wqbA1 LYS 855 H 0.03 0.52 0.29 -0.55 8.42 8.71 2wqbA1 LYS 855 HA -0.03 0.29 1.02 -0.75 4.32 4.84 2wqbA1 LYS 855 HB2 -0.07 -0.01 -0.05 -0.04 1.87 1.70 2wqbA1 LYS 855 HB3 -0.09 -0.03 0.06 -0.04 1.79 1.69 2wqbA1 LYS 855 HG2 -0.09 0.01 -0.13 -0.04 1.46 1.21 2wqbA1 LYS 855 HG3 -0.07 0.04 -0.22 -0.04 1.46 1.17 2wqbA1 LYS 855 HD2 -0.17 0.01 -0.09 -0.04 1.69 1.40 2wqbA1 LYS 855 HD3 -0.13 -0.04 -0.12 -0.04 1.68 1.35 2wqbA1 LYS 855 HE2 -0.07 -0.05 -0.02 -0.04 2.99 2.80 2wqbA1 LYS 855 HE3 -0.07 -0.03 -0.09 -0.04 2.99 2.76 2wqbA1 ARG 856 H -0.13 0.41 0.19 -0.55 8.46 8.38 2wqbA1 ARG 856 HA -0.27 0.13 0.66 -0.75 4.34 4.10 2wqbA1 ARG 856 HB2 -0.44 -0.02 -0.01 -0.04 1.90 1.38 2wqbA1 ARG 856 HB3 -0.34 0.01 0.20 -0.04 1.80 1.63 2wqbA1 ARG 856 HG2 -0.73 0.06 -0.17 -0.04 1.67 0.79 2wqbA1 ARG 856 HG3 -1.54 -0.02 -0.11 -0.04 1.67 -0.04 2wqbA1 ARG 856 HD2 -0.51 -0.01 -0.02 -0.04 3.22 2.64 2wqbA1 ARG 856 HD3 -0.91 -0.01 -0.16 -0.04 3.22 2.10 2wqbA1 MET 857 H -0.02 0.59 0.37 -0.55 8.47 8.87 2wqbA1 MET 857 HA -0.00 0.13 0.98 -0.75 4.52 4.87 2wqbA1 MET 857 HB2 0.02 0.04 0.15 -0.04 2.15 2.33 2wqbA1 MET 857 HB3 0.01 0.07 0.04 -0.04 2.03 2.11 2wqbA1 MET 857 HG2 -0.03 0.00 0.01 -0.04 2.63 2.58 2wqbA1 MET 857 HG3 -0.04 -0.00 -0.13 -0.04 2.56 2.34 2wqbA1 MET 857 HE3 -0.02 -0.00 -0.04 -0.04 2.10 2.00 2wqbA1 LYS 858 H 0.06 0.12 0.19 -0.55 8.42 8.24 2wqbA1 LYS 858 HA 0.13 0.10 0.59 -0.75 4.32 4.38 2wqbA1 GLU 859 H -0.22 0.20 0.15 -0.55 8.60 8.19 2wqbA1 GLU 859 HA -0.11 0.06 0.24 -0.75 4.29 3.71 2wqbA1 LEU 873 HA 0.02 0.02 0.19 -0.75 4.35 3.82 2wqbA1 GLU 874 H -0.00 0.15 0.13 -0.55 8.60 8.33 2wqbA1 GLU 874 HA 0.03 0.19 0.82 -0.75 4.29 4.57 2wqbA1 VAL 875 H -0.08 0.08 0.08 -0.55 8.24 7.77 2wqbA1 VAL 875 HA -0.16 0.18 0.46 -0.75 4.13 3.85 2wqbA1 VAL 875 HB -0.29 -0.01 0.13 -0.04 2.12 1.91 2wqbA1 VAL 875 HG13 -0.10 0.01 -0.02 -0.04 0.97 0.82 2wqbA1 VAL 875 HG23 -0.43 0.02 0.01 -0.04 0.95 0.51 2wqbA1 LEU 876 H -0.03 0.10 -0.17 -0.55 8.37 7.72 2wqbA1 LEU 876 HA 0.00 0.08 0.39 -0.75 4.35 4.07 2wqbA1 CYS 877 H -0.01 0.08 -0.89 -0.55 8.50 7.12 2wqbA1 CYS 877 HA -0.04 0.03 0.38 -0.75 4.58 4.20 2wqbA1 CYS 877 HB2 0.03 0.06 0.20 -0.04 2.97 3.22 2wqbA1 CYS 877 HB3 0.05 -0.06 0.18 -0.04 2.97 3.10 2wqbA1 LYS 878 H -0.05 0.43 -0.88 -0.55 8.42 7.37 2wqbA1 LYS 878 HA -0.03 -0.52 0.40 -0.75 4.32 3.41 2wqbA1 LYS 878 HB2 -0.50 -0.08 0.09 -0.04 1.87 1.34 2wqbA1 LYS 878 HB3 -0.05 0.03 0.28 -0.04 1.79 2.01 2wqbA1 LYS 878 HG2 -0.02 0.08 -0.35 -0.04 1.46 1.14 2wqbA1 LYS 878 HG3 -0.10 0.11 0.11 -0.04 1.46 1.54 2wqbA1 LYS 878 HD2 -0.04 -0.07 -0.02 -0.04 1.69 1.51 2wqbA1 LYS 878 HD3 0.07 0.23 -0.09 -0.04 1.68 1.85 2wqbA1 LYS 878 HE2 -0.03 -0.08 -0.01 -0.04 2.99 2.82 2wqbA1 LYS 878 HE3 0.17 -0.04 -0.13 -0.04 2.99 2.94 2wqbA1 LEU 879 H 0.08 0.08 0.07 -0.55 8.37 8.05 2wqbA1 LEU 879 HA 0.25 0.05 0.34 -0.75 4.35 4.23 2wqbA1 LEU 879 HB2 -0.01 0.30 0.00 -0.04 1.64 1.89 2wqbA1 LEU 879 HB3 -0.03 -0.09 -0.17 -0.04 1.64 1.31 2wqbA1 LEU 879 HG -0.03 -0.06 -0.18 -0.04 1.64 1.33 2wqbA1 LEU 879 HD13 -0.05 -0.02 -0.00 -0.04 0.93 0.82 2wqbA1 LEU 879 HD23 -0.34 0.01 -0.08 -0.04 0.89 0.44 2wqbA1 GLY 880 H 0.02 0.40 -0.08 -0.55 8.43 8.22 2wqbA1 GLY 880 HA2 0.06 0.22 0.43 -0.51 4.01 4.21 2wqbA1 GLY 880 HA3 0.08 -0.03 0.40 -0.51 4.01 3.95 2wqbA1 HIS 881 H 0.15 -0.04 -0.49 -0.55 8.41 7.48 2wqbA1 HIS 881 HA 0.01 0.06 0.32 -0.75 4.63 4.26 2wqbA1 HIS 881 HB2 0.05 -0.06 -0.12 -0.04 3.26 3.09 2wqbA1 HIS 881 HB3 -0.00 -0.01 -0.03 -0.04 3.20 3.12 2wqbA1 HIS 881 HD2 0.04 -0.03 -0.04 -0.04 6.97 6.89 2wqbA1 HIS 881 HE1 0.04 0.07 -0.04 -0.04 7.75 7.78 2wqbA1 HIS 882 H 0.13 0.39 -0.55 -0.55 8.41 7.83 2wqbA1 HIS 882 HA -0.17 0.08 0.64 -0.75 4.63 4.43 2wqbA1 HIS 882 HB2 -0.59 0.01 0.05 -0.04 3.26 2.69 2wqbA1 HIS 882 HB3 -0.12 0.03 0.03 -0.04 3.20 3.10 2wqbA1 HIS 882 HD2 -0.96 0.00 -0.02 -0.04 6.97 5.94 2wqbA1 HIS 882 HE1 -0.04 0.01 -0.17 -0.04 7.75 7.50 2wqbA1 PRO 883 HA -0.04 0.13 0.23 -0.51 4.44 4.25 2wqbA1 PRO 883 HB2 -0.08 0.02 -0.02 -0.04 2.28 2.16 2wqbA1 PRO 883 HB3 -0.12 0.03 0.09 -0.04 2.02 1.98 2wqbA1 PRO 883 HG2 -0.35 -0.01 0.01 -0.04 2.03 1.64 2wqbA1 PRO 883 HG3 -0.29 0.03 0.05 -0.04 2.03 1.78 2wqbA1 PRO 883 HD2 -1.53 0.04 0.16 -0.04 3.68 2.30 2wqbA1 PRO 883 HD3 -0.39 0.21 0.24 -0.04 3.65 3.67 2wqbA1 ASN 884 H 0.55 0.05 -0.32 -0.55 8.53 8.26 2wqbA1 ASN 884 HA 0.08 0.33 0.98 -0.75 4.76 5.39 2wqbA1 ASN 884 HB2 0.14 -0.13 0.13 -0.04 2.88 2.98 2wqbA1 ASN 884 HB3 0.09 0.09 0.24 -0.04 2.79 3.17 2wqbA1 ASN 884 HD21 0.05 -0.09 -0.08 -0.04 7.03 6.87 2wqbA1 ASN 884 HD22 0.07 0.29 -0.02 -0.04 7.74 8.04 2wqbA1 ILE 885 H 0.10 0.63 -0.22 -0.55 8.25 8.21 2wqbA1 ILE 885 HA -0.02 0.06 0.91 -0.75 4.18 4.38 2wqbA1 ILE 885 HB 0.05 0.11 0.07 -0.04 1.89 2.07 2wqbA1 ILE 885 HG12 -0.06 0.08 -0.34 -0.04 1.49 1.13 2wqbA1 ILE 885 HG13 -0.10 -0.10 -0.26 -0.04 1.21 0.71 2wqbA1 ILE 885 HG23 -0.08 0.01 -0.22 -0.04 0.93 0.60 2wqbA1 ILE 885 HD13 -0.01 0.02 -0.14 -0.04 0.88 0.70 2wqbA1 ILE 886 H -0.04 0.53 0.12 -0.55 8.25 8.30 2wqbA1 ILE 886 HA 0.01 -0.06 0.33 -0.75 4.18 3.71 2wqbA1 ILE 886 HB -0.07 0.12 0.09 -0.04 1.89 1.99 2wqbA1 ILE 886 HG12 0.05 -0.05 -0.06 -0.04 1.49 1.39 2wqbA1 ILE 886 HG13 0.05 0.12 -0.02 -0.04 1.21 1.32 2wqbA1 ILE 886 HG23 -0.02 -0.04 -0.05 -0.04 0.93 0.79 2wqbA1 ILE 886 HD13 -0.02 -0.02 -0.15 -0.04 0.88 0.65 2wqbA1 ASN 887 H 0.04 0.00 0.23 -0.55 8.53 8.26 2wqbA1 ASN 887 HA 0.07 0.05 0.69 -0.75 4.76 4.81 2wqbA1 ASN 887 HB2 0.06 0.24 0.09 -0.04 2.88 3.23 2wqbA1 ASN 887 HB3 0.06 -0.15 0.03 -0.04 2.79 2.69 2wqbA1 ASN 887 HD21 0.15 -0.02 -0.09 -0.04 7.03 7.03 2wqbA1 ASN 887 HD22 0.05 -0.08 -0.10 -0.04 7.74 7.57 2wqbA1 LEU 888 H 0.09 0.20 0.29 -0.55 8.37 8.40 2wqbA1 LEU 888 HA 0.10 0.03 0.79 -0.75 4.35 4.52 2wqbA1 LEU 888 HB2 0.08 0.04 0.17 -0.04 1.64 1.89 2wqbA1 LEU 888 HB3 0.07 0.03 0.16 -0.04 1.64 1.86 2wqbA1 LEU 888 HG 0.08 -0.03 -0.31 -0.04 1.64 1.34 2wqbA1 LEU 888 HD13 0.09 -0.02 -0.03 -0.04 0.93 0.93 2wqbA1 LEU 888 HD23 0.08 0.03 -0.08 -0.04 0.89 0.89 2wqbA1 LEU 889 H 0.07 0.60 0.45 -0.55 8.37 8.95 2wqbA1 LEU 889 HA 0.06 0.15 0.71 -0.75 4.35 4.52 2wqbA1 LEU 889 HB2 0.04 0.02 -0.24 -0.04 1.64 1.43 2wqbA1 LEU 889 HB3 0.03 -0.06 -0.20 -0.04 1.64 1.36 2wqbA1 LEU 889 HG 0.06 -0.06 -0.33 -0.04 1.64 1.26 2wqbA1 LEU 889 HD13 0.02 -0.03 -0.23 -0.04 0.93 0.66 2wqbA1 LEU 889 HD23 0.04 0.02 -0.27 -0.04 0.89 0.64 2wqbA1 GLY 890 H 0.06 0.54 0.33 -0.55 8.43 8.81 2wqbA1 GLY 890 HA2 0.06 0.21 0.30 -0.51 4.01 4.08 2wqbA1 GLY 890 HA3 0.04 -0.05 0.15 -0.51 4.01 3.64 2wqbA1 ALA 891 H 0.07 0.38 0.15 -0.55 8.40 8.46 2wqbA1 ALA 891 HA 0.11 0.25 0.86 -0.75 4.34 4.81 2wqbA1 ALA 891 HB3 0.09 0.02 -0.02 -0.04 1.41 1.46 2wqbA1 CYS 892 H 0.17 0.33 0.14 -0.55 8.50 8.58 2wqbA1 CYS 892 HA 0.11 0.01 0.77 -0.75 4.58 4.72 2wqbA1 CYS 892 HB2 0.11 0.47 0.20 -0.04 2.97 3.70 2wqbA1 CYS 892 HB3 0.13 -0.08 -0.42 -0.04 2.97 2.56 2wqbA1 GLU 893 H 0.11 0.13 0.21 -0.55 8.60 8.50 2wqbA1 GLU 893 HA 0.18 0.37 0.90 -0.75 4.29 4.99 2wqbA1 HIS 894 H 0.22 0.74 0.23 -0.55 8.41 9.06 2wqbA1 HIS 894 HA -0.21 0.01 0.45 -0.75 4.63 4.13 2wqbA1 HIS 894 HB2 -0.40 0.06 -0.07 -0.04 3.26 2.82 2wqbA1 HIS 894 HB3 -0.84 0.03 -0.01 -0.04 3.20 2.33 2wqbA1 HIS 894 HD2 -0.94 0.03 -0.19 -0.04 6.97 5.82 2wqbA1 HIS 894 HE1 -0.78 -0.00 -0.02 -0.04 7.75 6.91 2wqbA1 ARG 895 H -0.54 0.15 0.09 -0.55 8.46 7.61 2wqbA1 ARG 895 HA -0.23 0.02 0.36 -0.75 4.34 3.75 2wqbA1 ARG 895 HB2 -0.29 0.09 -0.03 -0.04 1.90 1.63 2wqbA1 ARG 895 HB3 -0.12 0.03 0.19 -0.04 1.80 1.86 2wqbA1 ARG 895 HG2 -0.25 0.02 0.06 -0.04 1.67 1.46 2wqbA1 ARG 895 HG3 -0.67 -0.06 0.08 -0.04 1.67 0.97 2wqbA1 ARG 895 HD2 -0.53 -0.01 -0.02 -0.04 3.22 2.62 2wqbA1 ARG 895 HD3 -0.32 0.03 -0.06 -0.04 3.22 2.84 2wqbA1 GLY 896 H -0.07 0.05 -0.19 -0.55 8.43 7.67 2wqbA1 GLY 896 HA2 -0.09 0.00 0.25 -0.51 4.01 3.66 2wqbA1 GLY 896 HA3 -0.14 0.07 0.09 -0.51 4.01 3.51 2wqbA1 TYR 897 H 0.20 0.27 -0.52 -0.55 8.29 7.68 2wqbA1 TYR 897 HA 0.03 0.18 0.91 -0.75 4.56 4.93 2wqbA1 TYR 897 HB2 0.25 0.15 0.02 -0.04 3.06 3.44 2wqbA1 TYR 897 HB3 -0.09 -0.01 -0.06 -0.04 2.98 2.79 2wqbA1 TYR 897 HD2 -0.03 0.25 -0.12 -0.04 7.15 7.22 2wqbA1 TYR 897 HE2 -0.03 -0.05 -0.05 -0.04 6.85 6.68 2wqbA1 LEU 898 H 0.19 0.47 0.18 -0.55 8.37 8.66 2wqbA1 LEU 898 HA 0.26 0.14 0.82 -0.75 4.35 4.82 2wqbA1 LEU 898 HB2 0.10 0.01 -0.03 -0.04 1.64 1.68 2wqbA1 LEU 898 HB3 0.10 0.03 0.11 -0.04 1.64 1.84 2wqbA1 LEU 898 HG 0.12 0.02 -0.48 -0.04 1.64 1.26 2wqbA1 LEU 898 HD13 0.11 -0.01 -0.17 -0.04 0.93 0.82 2wqbA1 LEU 898 HD23 0.06 0.00 -0.11 -0.04 0.89 0.80 2wqbA1 TYR 899 H 0.51 0.80 0.24 -0.55 8.29 9.28 2wqbA1 TYR 899 HA 0.12 0.20 0.89 -0.75 4.56 5.02 2wqbA1 TYR 899 HB2 0.27 0.02 0.05 -0.04 3.06 3.35 2wqbA1 TYR 899 HB3 0.21 -0.02 -0.16 -0.04 2.98 2.97 2wqbA1 TYR 899 HD2 0.32 -0.02 -0.24 -0.04 7.15 7.17 2wqbA1 TYR 899 HE2 0.29 0.08 -0.09 -0.04 6.85 7.10 2wqbA1 LEU 900 H 0.11 0.73 0.32 -0.55 8.37 8.99 2wqbA1 LEU 900 HA 0.10 0.16 0.90 -0.75 4.35 4.75 2wqbA1 LEU 900 HB2 0.04 -0.03 0.01 -0.04 1.64 1.62 2wqbA1 LEU 900 HB3 -0.00 -0.01 0.28 -0.04 1.64 1.86 2wqbA1 LEU 900 HG 0.01 0.01 -0.19 -0.04 1.64 1.43 2wqbA1 LEU 900 HD13 0.06 0.03 -0.04 -0.04 0.93 0.95 2wqbA1 LEU 900 HD23 -0.09 -0.01 -0.04 -0.04 0.89 0.71 2wqbA1 ALA 901 H 0.08 0.71 0.30 -0.55 8.40 8.95 2wqbA1 ALA 901 HA 0.06 0.22 0.73 -0.75 4.34 4.60 2wqbA1 ALA 901 HB3 0.03 -0.04 -0.06 -0.04 1.41 1.30 2wqbA1 ILE 902 H 0.07 0.64 0.41 -0.55 8.25 8.82 2wqbA1 ILE 902 HA 0.09 0.04 1.15 -0.75 4.18 4.70 2wqbA1 ILE 902 HB 0.16 0.14 0.03 -0.04 1.89 2.18 2wqbA1 ILE 902 HG12 0.10 -0.00 0.07 -0.04 1.49 1.62 2wqbA1 ILE 902 HG13 0.14 0.23 -0.34 -0.04 1.21 1.19 2wqbA1 ILE 902 HG23 0.11 0.01 -0.23 -0.04 0.93 0.78 2wqbA1 ILE 902 HD13 0.26 -0.03 -0.08 -0.04 0.88 1.00 2wqbA1 GLU 903 H 0.08 1.00 0.27 -0.55 8.60 9.40 2wqbA1 GLU 903 HA 0.06 0.01 0.33 -0.75 4.29 3.93 2wqbA1 GLU 903 HB2 0.04 0.04 0.12 -0.04 2.09 2.25 2wqbA1 GLU 903 HB3 0.05 -0.09 0.21 -0.04 1.99 2.12 2wqbA1 GLU 903 HG2 0.00 -0.04 -0.40 -0.04 2.34 1.86 2wqbA1 GLU 903 HG3 0.02 0.04 -0.07 -0.04 2.34 2.28 2wqbA1 TYR 904 H 0.14 0.20 0.13 -0.55 8.29 8.20 2wqbA1 TYR 904 HA -0.01 0.10 0.52 -0.75 4.56 4.42 2wqbA1 TYR 904 HB2 -0.02 -0.05 -0.51 -0.04 3.06 2.43 2wqbA1 TYR 904 HB3 -0.04 0.01 -0.09 -0.04 2.98 2.82 2wqbA1 TYR 904 HD2 -0.05 -0.03 -0.16 -0.04 7.15 6.88 2wqbA1 TYR 904 HE2 -0.06 -0.02 -0.11 -0.04 6.85 6.62 2wqbA1 ALA 905 H -0.43 0.18 0.04 -0.55 8.40 7.65 2wqbA1 ALA 905 HA -0.33 0.10 0.74 -0.75 4.34 4.10 2wqbA1 ALA 905 HB3 -0.20 0.06 -0.09 -0.04 1.41 1.14 2wqbA1 PRO 906 HA -0.46 0.04 0.32 -0.51 4.44 3.83 2wqbA1 PRO 906 HB2 -1.65 0.06 -0.09 -0.04 2.28 0.56 2wqbA1 PRO 906 HB3 -0.52 0.01 0.04 -0.04 2.02 1.51 2wqbA1 PRO 906 HG2 -0.34 -0.06 -0.00 -0.04 2.03 1.59 2wqbA1 PRO 906 HG3 -0.19 0.04 0.04 -0.04 2.03 1.88 2wqbA1 PRO 906 HD2 -0.35 0.02 0.06 -0.04 3.68 3.36 2wqbA1 PRO 906 HD3 -0.33 0.46 0.26 -0.04 3.65 4.00 2wqbA1 HIS 907 H -0.33 0.30 -0.39 -0.55 8.41 7.45 2wqbA1 HIS 907 HA -0.04 0.22 0.90 -0.75 4.63 4.95 2wqbA1 HIS 907 HB2 -0.39 0.07 -0.00 -0.04 3.26 2.90 2wqbA1 HIS 907 HB3 -0.17 -0.03 0.09 -0.04 3.20 3.05 2wqbA1 HIS 907 HD2 -0.38 0.20 -0.24 -0.04 6.97 6.51 2wqbA1 HIS 907 HE1 -0.07 -0.00 -0.08 -0.04 7.75 7.55 2wqbA1 GLY 908 H -0.12 0.21 -0.06 -0.55 8.43 7.92 2wqbA1 GLY 908 HA2 -0.03 0.01 0.31 -0.51 4.01 3.79 2wqbA1 GLY 908 HA3 0.03 0.08 0.37 -0.51 4.01 3.97 2wqbA1 ASN 909 H 0.00 0.06 0.17 -0.55 8.53 8.22 2wqbA1 ASN 909 HA -0.03 0.24 0.72 -0.75 4.76 4.93 2wqbA1 ASN 909 HB2 -0.02 0.20 0.14 -0.04 2.88 3.16 2wqbA1 ASN 909 HB3 -0.01 0.04 0.17 -0.04 2.79 2.95 2wqbA1 ASN 909 HD21 0.01 -0.01 0.06 -0.04 7.03 7.05 2wqbA1 ASN 909 HD22 0.01 0.08 0.11 -0.04 7.74 7.89 2wqbA1 LEU 910 H -0.05 0.93 0.32 -0.55 8.37 9.02 2wqbA1 LEU 910 HA -0.08 0.07 0.21 -0.75 4.35 3.79 2wqbA1 LEU 910 HB2 -0.13 0.03 -0.06 -0.04 1.64 1.45 2wqbA1 LEU 910 HB3 -0.06 0.10 0.14 -0.04 1.64 1.79 2wqbA1 LEU 910 HG -0.09 -0.04 -0.23 -0.04 1.64 1.23 2wqbA1 LEU 910 HD13 -0.55 -0.01 -0.05 -0.04 0.93 0.28 2wqbA1 LEU 910 HD23 -0.07 -0.00 -0.08 -0.04 0.89 0.69 2wqbA1 LEU 911 H -0.00 0.15 -0.47 -0.55 8.37 7.50 2wqbA1 LEU 911 HA 0.02 0.08 0.19 -0.75 4.35 3.89 2wqbA1 LEU 911 HB2 0.03 -0.18 -0.09 -0.04 1.64 1.36 2wqbA1 LEU 911 HB3 0.02 0.00 -0.04 -0.04 1.64 1.59 2wqbA1 LEU 911 HG 0.05 0.07 -0.18 -0.04 1.64 1.54 2wqbA1 LEU 911 HD13 0.12 0.03 -0.04 -0.04 0.93 0.99 2wqbA1 LEU 911 HD23 0.09 0.00 -0.05 -0.04 0.89 0.89 2wqbA1 ASP 912 H 0.03 0.12 -0.23 -0.55 8.40 7.78 2wqbA1 ASP 912 HA 0.02 0.08 0.37 -0.75 4.63 4.34 2wqbA1 ASP 912 HB2 0.06 0.08 0.10 -0.04 2.71 2.91 2wqbA1 ASP 912 HB3 0.04 0.03 -0.01 -0.04 2.70 2.72 2wqbA1 PHE 913 H 0.16 0.43 -0.20 -0.55 8.34 8.18 2wqbA1 PHE 913 HA -0.02 0.02 0.26 -0.75 4.62 4.12 2wqbA1 PHE 913 HB2 -0.04 0.21 0.03 -0.04 3.15 3.31 2wqbA1 PHE 913 HB3 -0.13 0.04 0.06 -0.04 3.06 2.98 2wqbA1 PHE 913 HD2 -0.10 0.02 -0.07 -0.04 7.28 7.08 2wqbA1 PHE 913 HE2 0.09 -0.02 -0.08 -0.04 7.38 7.33 2wqbA1 PHE 913 HZ -0.19 -0.02 -0.08 -0.04 7.32 6.98 2wqbA1 LEU 914 H 0.04 0.65 -0.21 -0.55 8.37 8.30 2wqbA1 LEU 914 HA -0.15 -0.04 0.36 -0.75 4.35 3.77 2wqbA1 LEU 914 HB2 -0.02 0.16 0.01 -0.04 1.64 1.74 2wqbA1 LEU 914 HB3 -0.06 -0.04 -0.33 -0.04 1.64 1.17 2wqbA1 LEU 914 HG -0.05 0.05 -0.03 -0.04 1.64 1.57 2wqbA1 LEU 914 HD13 -0.00 -0.04 -0.18 -0.04 0.93 0.67 2wqbA1 LEU 914 HD23 0.01 -0.01 0.00 -0.04 0.89 0.85 2wqbA1 ARG 915 H -0.05 0.42 -0.25 -0.55 8.46 8.03 2wqbA1 ARG 915 HA -0.13 0.20 0.46 -0.75 4.34 4.12 2wqbA1 ARG 915 HB2 -0.03 0.04 0.24 -0.04 1.90 2.11 2wqbA1 ARG 915 HB3 -0.05 -0.09 0.00 -0.04 1.80 1.62 2wqbA1 ARG 915 HG2 -0.06 -0.01 0.08 -0.04 1.67 1.64 2wqbA1 ARG 915 HG3 -0.03 0.04 0.11 -0.04 1.67 1.75 2wqbA1 ARG 915 HD2 0.01 -0.09 -0.05 -0.04 3.22 3.05 2wqbA1 ARG 915 HD3 0.00 -0.08 -0.00 -0.04 3.22 3.10 2wqbA1 LYS 916 H -0.10 0.77 -0.01 -0.55 8.42 8.53 2wqbA1 LYS 916 HA -0.09 0.01 0.44 -0.75 4.32 3.93 2wqbA1 LYS 916 HB2 -0.14 0.12 0.05 -0.04 1.87 1.86 2wqbA1 LYS 916 HB3 -0.08 -0.07 0.07 -0.04 1.79 1.66 2wqbA1 LYS 916 HG2 -0.03 -0.06 -0.01 -0.04 1.46 1.32 2wqbA1 LYS 916 HG3 -0.01 0.11 -0.12 -0.04 1.46 1.40 2wqbA1 LYS 916 HD2 0.03 0.00 -0.05 -0.04 1.69 1.63 2wqbA1 LYS 916 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.61 2wqbA1 LYS 916 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 2wqbA1 LYS 916 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 2wqbA1 SER 917 H -0.23 0.30 -0.79 -0.55 8.46 7.20 2wqbA1 SER 917 HA -0.24 0.00 0.40 -0.75 4.49 3.89 2wqbA1 SER 917 HB2 -0.26 -0.22 0.12 -0.04 3.95 3.56 2wqbA1 SER 917 HB3 -0.34 0.17 0.15 -0.04 3.93 3.87 2wqbA1 ARG 918 H -0.17 0.52 -0.43 -0.55 8.46 7.83 2wqbA1 ARG 918 HA -0.10 0.14 0.66 -0.75 4.34 4.29 2wqbA1 ARG 918 HB2 -0.22 0.30 0.29 -0.04 1.90 2.22 2wqbA1 ARG 918 HB3 -0.43 -0.20 0.13 -0.04 1.80 1.26 2wqbA1 ARG 918 HG2 -0.80 -0.08 0.08 -0.04 1.67 0.83 2wqbA1 ARG 918 HG3 -0.32 0.18 0.19 -0.04 1.67 1.68 2wqbA1 ARG 918 HD2 -0.31 0.00 0.11 -0.04 3.22 2.98 2wqbA1 ARG 918 HD3 -0.89 -0.16 0.03 -0.04 3.22 2.17 2wqbA1 VAL 919 H 0.06 0.62 0.31 -0.55 8.24 8.68 2wqbA1 VAL 919 HA -0.04 0.05 0.01 -0.75 4.13 3.40 2wqbA1 VAL 919 HB -0.06 0.06 -0.14 -0.04 2.12 1.94 2wqbA1 VAL 919 HG13 0.08 -0.00 -0.36 -0.04 0.97 0.65 2wqbA1 VAL 919 HG23 -0.07 0.02 -0.11 -0.04 0.95 0.75 2wqbA1 LEU 920 H 0.16 0.25 0.01 -0.55 8.37 8.24 2wqbA1 LEU 920 HA 0.03 0.02 0.48 -0.75 4.35 4.12 2wqbA1 LEU 920 HB2 -0.04 0.01 0.08 -0.04 1.64 1.65 2wqbA1 LEU 920 HB3 -0.02 0.03 -0.14 -0.04 1.64 1.47 2wqbA1 LEU 920 HG -0.10 -0.00 0.02 -0.04 1.64 1.52 2wqbA1 LEU 920 HD13 -0.08 0.03 -0.02 -0.04 0.93 0.81 2wqbA1 LEU 920 HD23 -0.35 -0.00 -0.07 -0.04 0.89 0.43 2wqbA1 GLU 921 H 0.14 0.23 -0.51 -0.55 8.60 7.92 2wqbA1 GLU 921 HA 0.08 0.14 0.80 -0.75 4.29 4.56 2wqbA1 GLU 921 HB2 0.12 -0.04 0.03 -0.04 2.09 2.16 2wqbA1 GLU 921 HB3 0.28 -0.07 -0.06 -0.04 1.99 2.09 2wqbA1 GLU 921 HG2 -0.00 0.02 0.02 -0.04 2.34 2.33 2wqbA1 GLU 921 HG3 0.02 0.15 -0.13 -0.04 2.34 2.33 2wqbA1 THR 922 H 0.03 0.12 0.08 -0.55 8.28 7.96 2wqbA1 THR 922 HA -0.00 0.16 0.78 -0.75 4.39 4.57 2wqbA1 THR 922 HB -0.04 -0.05 0.09 -0.04 4.32 4.28 2wqbA1 THR 922 HG23 -0.04 0.06 -0.00 -0.04 1.22 1.20 2wqbA1 ASP 923 H 0.02 0.46 -0.06 -0.55 8.40 8.27 2wqbA1 ASP 923 HA 0.02 0.07 0.47 -0.75 4.63 4.43 2wqbA1 ASP 923 HB2 -0.06 0.20 -0.13 -0.04 2.71 2.68 2wqbA1 ASP 923 HB3 -0.08 -0.03 0.09 -0.04 2.70 2.64 2wqbA1 PRO 924 HA 0.05 0.06 0.31 -0.51 4.44 4.35 2wqbA1 PRO 924 HB2 0.02 -0.01 -0.03 -0.04 2.28 2.22 2wqbA1 PRO 924 HB3 0.02 0.14 0.13 -0.04 2.02 2.27 2wqbA1 PRO 924 HG2 0.02 0.03 0.01 -0.04 2.03 2.05 2wqbA1 PRO 924 HG3 0.03 0.25 -0.13 -0.04 2.03 2.13 2wqbA1 PRO 924 HD2 0.03 0.01 0.06 -0.04 3.68 3.74 2wqbA1 PRO 924 HD3 0.03 0.22 -0.16 -0.04 3.65 3.69 2wqbA1 ALA 925 H 0.05 0.17 -0.16 -0.55 8.40 7.91 2wqbA1 ALA 925 HA 0.01 0.07 0.48 -0.75 4.34 4.15 2wqbA1 ALA 925 HB3 0.04 0.01 0.03 -0.04 1.41 1.45 2wqbA1 PHE 926 H 0.18 0.16 -0.24 -0.55 8.34 7.88 2wqbA1 PHE 926 HA -0.03 0.03 0.45 -0.75 4.62 4.32 2wqbA1 PHE 926 HB2 -0.02 -0.05 0.09 -0.04 3.15 3.12 2wqbA1 PHE 926 HB3 -0.03 0.29 0.16 -0.04 3.06 3.44 2wqbA1 PHE 926 HD2 -0.03 0.01 -0.27 -0.04 7.28 6.95 2wqbA1 PHE 926 HE2 -0.04 0.02 -0.08 -0.04 7.38 7.23 2wqbA1 PHE 926 HZ -0.04 0.02 -0.02 -0.04 7.32 7.23 2wqbA1 ALA 927 H 0.19 0.41 -0.10 -0.55 8.40 8.35 2wqbA1 ALA 927 HA 0.16 0.04 0.19 -0.75 4.34 3.97 2wqbA1 ALA 927 HB3 0.03 0.02 -0.14 -0.04 1.41 1.29 2wqbA1 ILE 928 H -0.01 0.59 -0.20 -0.55 8.25 8.08 2wqbA1 ILE 928 HA -0.06 0.02 0.42 -0.75 4.18 3.81 2wqbA1 ILE 928 HB -0.03 0.08 0.17 -0.04 1.89 2.06 2wqbA1 ILE 928 HG12 -0.02 0.08 0.05 -0.04 1.49 1.56 2wqbA1 ILE 928 HG13 -0.02 -0.05 0.00 -0.04 1.21 1.11 2wqbA1 ILE 928 HG23 -0.04 -0.01 -0.17 -0.04 0.93 0.67 2wqbA1 ILE 928 HD13 -0.03 -0.01 -0.02 -0.04 0.88 0.77 2wqbA1 ALA 929 H -0.09 0.49 0.01 -0.55 8.40 8.26 2wqbA1 ALA 929 HA -0.09 -0.02 0.46 -0.75 4.34 3.93 2wqbA1 ALA 929 HB3 -0.17 0.00 0.14 -0.04 1.41 1.35 2wqbA1 ASN 930 H -0.27 0.58 -0.26 -0.55 8.53 8.02 2wqbA1 ASN 930 HA -0.19 0.13 0.71 -0.75 4.76 4.66 2wqbA1 ASN 930 HB2 -0.50 0.11 0.03 -0.04 2.88 2.48 2wqbA1 ASN 930 HB3 -0.24 -0.05 0.12 -0.04 2.79 2.57 2wqbA1 ASN 930 HD21 -0.93 -0.06 -0.03 -0.04 7.03 5.97 2wqbA1 ASN 930 HD22 -1.98 0.13 0.02 -0.04 7.74 5.87 2wqbA1 SER 931 H -0.12 0.40 -0.30 -0.55 8.46 7.90 2wqbA1 SER 931 HA -0.11 0.04 0.38 -0.75 4.49 4.05 2wqbA1 SER 931 HB2 -0.11 0.13 0.06 -0.04 3.95 3.98 2wqbA1 SER 931 HB3 -0.13 -0.20 0.26 -0.04 3.93 3.82 2wqbA1 THR 932 H -0.11 0.57 -0.05 -0.55 8.28 8.15 2wqbA1 THR 932 HA -0.21 0.17 1.19 -0.75 4.39 4.78 2wqbA1 THR 932 HB -0.07 0.14 -0.15 -0.04 4.32 4.20 2wqbA1 THR 932 HG23 0.10 -0.04 -0.26 -0.04 1.22 0.97 2wqbA1 ALA 933 H -0.33 0.82 0.44 -0.55 8.40 8.79 2wqbA1 ALA 933 HA -0.21 0.01 0.77 -0.75 4.34 4.15 2wqbA1 ALA 933 HB3 -0.94 0.00 0.01 -0.04 1.41 0.44 2wqbA1 SER 934 H -0.10 0.20 0.23 -0.55 8.46 8.25 2wqbA1 SER 934 HA -0.04 0.42 1.16 -0.75 4.49 5.28 2wqbA1 SER 934 HB2 -0.01 0.01 -0.07 -0.04 3.95 3.85 2wqbA1 SER 934 HB3 -0.03 0.22 0.13 -0.04 3.93 4.22 2wqbA1 THR 935 H -0.12 0.53 0.29 -0.55 8.28 8.43 2wqbA1 THR 935 HA -0.03 0.10 0.71 -0.75 4.39 4.42 2wqbA1 THR 935 HB -0.18 -0.03 0.10 -0.04 4.32 4.18 2wqbA1 THR 935 HG23 -0.37 0.02 0.02 -0.04 1.22 0.85 2wqbA1 LEU 936 H -0.07 0.05 -0.13 -0.55 8.37 7.68 2wqbA1 LEU 936 HA -0.03 0.16 0.77 -0.75 4.35 4.50 2wqbA1 LEU 936 HB2 -0.01 0.02 0.03 -0.04 1.64 1.63 2wqbA1 LEU 936 HB3 0.07 -0.00 -0.07 -0.04 1.64 1.59 2wqbA1 LEU 936 HG -0.15 -0.00 -0.11 -0.04 1.64 1.34 2wqbA1 LEU 936 HD13 0.11 0.02 -0.08 -0.04 0.93 0.94 2wqbA1 LEU 936 HD23 0.16 0.01 -0.07 -0.04 0.89 0.96 2wqbA1 SER 937 H 0.00 0.10 0.16 -0.55 8.46 8.17 2wqbA1 SER 937 HA -0.00 0.27 0.86 -0.75 4.49 4.86 2wqbA1 SER 937 HB2 -0.00 0.05 0.14 -0.04 3.95 4.09 2wqbA1 SER 937 HB3 -0.01 0.15 0.04 -0.04 3.93 4.07 2wqbA1 SER 938 H 0.01 0.23 0.22 -0.55 8.46 8.37 2wqbA1 SER 938 HA 0.03 0.13 0.45 -0.75 4.49 4.36 2wqbA1 SER 938 HB2 0.04 0.45 0.31 -0.04 3.95 4.71 2wqbA1 SER 938 HB3 0.03 -0.00 0.24 -0.04 3.93 4.15 2wqbA1 GLN 939 H 0.00 0.14 -0.09 -0.55 8.47 7.97 2wqbA1 GLN 939 HA -0.08 0.12 0.47 -0.75 4.36 4.11 2wqbA1 GLN 939 HB2 0.01 -0.07 0.08 -0.04 2.15 2.13 2wqbA1 GLN 939 HB3 -0.00 0.06 -0.03 -0.04 2.02 2.00 2wqbA1 GLN 939 HG2 0.01 -0.07 0.08 -0.04 2.40 2.37 2wqbA1 GLN 939 HG3 0.01 0.04 0.06 -0.04 2.39 2.46 2wqbA1 GLN 939 HE21 0.01 0.61 0.25 -0.04 6.97 7.80 2wqbA1 GLN 939 HE22 0.04 -0.06 0.04 -0.04 7.69 7.67 2wqbA1 GLN 940 H -0.01 0.09 -0.31 -0.55 8.47 7.70 2wqbA1 GLN 940 HA -0.03 0.11 0.38 -0.75 4.36 4.06 2wqbA1 GLN 940 HB2 -0.01 0.02 0.09 -0.04 2.15 2.22 2wqbA1 GLN 940 HB3 -0.16 0.09 0.06 -0.04 2.02 1.97 2wqbA1 GLN 940 HG2 -0.02 0.06 0.02 -0.04 2.40 2.42 2wqbA1 GLN 940 HG3 -0.01 -0.13 0.11 -0.04 2.39 2.32 2wqbA1 GLN 940 HE21 -0.11 0.05 0.01 -0.04 6.97 6.88 2wqbA1 GLN 940 HE22 -0.08 0.03 0.02 -0.04 7.69 7.62 2wqbA1 LEU 941 H 0.01 0.51 -0.18 -0.55 8.37 8.17 2wqbA1 LEU 941 HA 0.30 0.06 0.36 -0.75 4.35 4.31 2wqbA1 LEU 941 HB2 0.05 0.08 0.15 -0.04 1.64 1.89 2wqbA1 LEU 941 HB3 0.09 -0.03 -0.07 -0.04 1.64 1.59 2wqbA1 LEU 941 HG 0.08 0.02 -0.18 -0.04 1.64 1.52 2wqbA1 LEU 941 HD13 0.05 0.00 -0.17 -0.04 0.93 0.77 2wqbA1 LEU 941 HD23 0.16 0.02 -0.06 -0.04 0.89 0.97 2wqbA1 LEU 942 H -0.03 0.50 -0.15 -0.55 8.37 8.15 2wqbA1 LEU 942 HA 0.02 0.00 0.36 -0.75 4.35 3.98 2wqbA1 LEU 942 HB2 -0.17 0.16 0.18 -0.04 1.64 1.77 2wqbA1 LEU 942 HB3 -0.12 -0.04 0.02 -0.04 1.64 1.46 2wqbA1 LEU 942 HG -0.01 0.15 0.07 -0.04 1.64 1.81 2wqbA1 LEU 942 HD13 -0.06 -0.01 -0.07 -0.04 0.93 0.74 2wqbA1 LEU 942 HD23 -0.02 -0.02 -0.03 -0.04 0.89 0.78 2wqbA1 HIS 943 H -0.14 0.53 -0.18 -0.55 8.41 8.08 2wqbA1 HIS 943 HA -0.01 -0.04 0.36 -0.75 4.63 4.19 2wqbA1 HIS 943 HB2 -0.23 0.13 0.16 -0.04 3.26 3.28 2wqbA1 HIS 943 HB3 -0.15 0.00 0.00 -0.04 3.20 3.01 2wqbA1 HIS 943 HD2 -0.02 -0.07 0.02 -0.04 6.97 6.85 2wqbA1 HIS 943 HE1 -0.03 -0.01 -0.03 -0.04 7.75 7.64 2wqbA1 PHE 944 H 0.02 0.44 -0.36 -0.55 8.34 7.89 2wqbA1 PHE 944 HA 0.10 0.02 0.61 -0.75 4.62 4.59 2wqbA1 PHE 944 HB2 0.08 0.23 0.14 -0.04 3.15 3.55 2wqbA1 PHE 944 HB3 0.08 -0.08 -0.02 -0.04 3.06 2.99 2wqbA1 PHE 944 HD2 0.08 -0.08 0.01 -0.04 7.28 7.26 2wqbA1 PHE 944 HE2 0.12 -0.01 -0.16 -0.04 7.38 7.29 2wqbA1 PHE 944 HZ 0.22 -0.02 -0.06 -0.04 7.32 7.41 2wqbA1 ALA 945 H 0.19 0.38 -0.16 -0.55 8.40 8.26 2wqbA1 ALA 945 HA 0.20 -0.01 0.42 -0.75 4.34 4.20 2wqbA1 ALA 945 HB3 0.13 0.04 0.12 -0.04 1.41 1.66 2wqbA1 ALA 946 H 0.12 0.77 0.08 -0.55 8.40 8.82 2wqbA1 ALA 946 HA 0.11 -0.05 0.38 -0.75 4.34 4.03 2wqbA1 ALA 946 HB3 0.11 0.02 0.05 -0.04 1.41 1.55 2wqbA1 ASP 947 H 0.16 0.63 -0.38 -0.55 8.40 8.27 2wqbA1 ASP 947 HA 0.11 -0.04 0.25 -0.75 4.63 4.19 2wqbA1 ASP 947 HB2 0.21 0.09 0.32 -0.04 2.71 3.30 2wqbA1 ASP 947 HB3 0.14 0.11 0.05 -0.04 2.70 2.96 2wqbA1 VAL 948 H 0.19 0.56 -0.17 -0.55 8.24 8.27 2wqbA1 VAL 948 HA 0.08 0.07 0.46 -0.75 4.13 3.99 2wqbA1 VAL 948 HB 0.36 0.06 0.06 -0.04 2.12 2.55 2wqbA1 VAL 948 HG13 0.13 -0.04 -0.08 -0.04 0.97 0.94 2wqbA1 VAL 948 HG23 0.13 0.10 -0.01 -0.04 0.95 1.13 2wqbA1 ALA 949 H 0.21 0.69 -0.12 -0.55 8.40 8.64 2wqbA1 ALA 949 HA -0.09 -0.06 0.41 -0.75 4.34 3.85 2wqbA1 ALA 949 HB3 0.06 0.03 0.09 -0.04 1.41 1.55 2wqbA1 ARG 950 H 0.07 0.95 -0.04 -0.55 8.46 8.89 2wqbA1 ARG 950 HA 0.06 -0.08 0.37 -0.75 4.34 3.94 2wqbA1 ARG 950 HB2 0.09 0.12 0.07 -0.04 1.90 2.14 2wqbA1 ARG 950 HB3 0.13 0.14 0.08 -0.04 1.80 2.11 2wqbA1 ARG 950 HG2 0.24 -0.04 -0.13 -0.04 1.67 1.70 2wqbA1 ARG 950 HG3 0.10 -0.06 0.00 -0.04 1.67 1.67 2wqbA1 ARG 950 HD2 0.10 0.02 -0.06 -0.04 3.22 3.24 2wqbA1 ARG 950 HD3 0.04 -0.02 -0.05 -0.04 3.22 3.15 2wqbA1 GLY 951 H 0.02 0.57 -0.12 -0.55 8.43 8.35 2wqbA1 GLY 951 HA2 -0.39 -0.03 0.35 -0.51 4.01 3.43 2wqbA1 GLY 951 HA3 -0.10 0.16 0.31 -0.51 4.01 3.86 2wqbA1 MET 952 H -0.23 0.68 -0.15 -0.55 8.47 8.22 2wqbA1 MET 952 HA -0.33 -0.01 0.30 -0.75 4.52 3.73 2wqbA1 MET 952 HB2 -1.10 0.16 0.19 -0.04 2.15 1.36 2wqbA1 MET 952 HB3 -2.49 -0.12 -0.01 -0.04 2.03 -0.63 2wqbA1 MET 952 HG2 -0.27 0.17 0.02 -0.04 2.63 2.50 2wqbA1 MET 952 HG3 -0.57 -0.06 -0.01 -0.04 2.56 1.87 2wqbA1 MET 952 HE3 -0.09 -0.03 0.02 -0.04 2.10 1.96 2wqbA1 ASP 953 H -0.21 0.73 -0.08 -0.55 8.40 8.29 2wqbA1 ASP 953 HA 0.10 -0.15 0.47 -0.75 4.63 4.29 2wqbA1 ASP 953 HB2 0.12 -0.11 -0.04 -0.04 2.71 2.64 2wqbA1 ASP 953 HB3 0.05 0.24 0.18 -0.04 2.70 3.13 2wqbA1 TYR 954 H 0.08 0.53 -0.03 -0.55 8.29 8.32 2wqbA1 TYR 954 HA 0.00 -0.03 0.49 -0.75 4.56 4.27 2wqbA1 TYR 954 HB2 -0.04 -0.05 0.10 -0.04 3.06 3.03 2wqbA1 TYR 954 HB3 -0.39 0.17 0.10 -0.04 2.98 2.82 2wqbA1 TYR 954 HD2 -0.10 0.01 -0.06 -0.04 7.15 6.96 2wqbA1 TYR 954 HE2 0.04 0.03 0.00 -0.04 6.85 6.88 2wqbA1 LEU 955 H -0.08 0.51 -0.19 -0.55 8.37 8.07 2wqbA1 LEU 955 HA -0.10 0.09 0.60 -0.75 4.35 4.18 2wqbA1 LEU 955 HB2 -0.07 0.01 0.14 -0.04 1.64 1.68 2wqbA1 LEU 955 HB3 0.07 -0.07 -0.14 -0.04 1.64 1.46 2wqbA1 LEU 955 HG -0.09 0.09 -0.09 -0.04 1.64 1.51 2wqbA1 LEU 955 HD13 -0.10 -0.02 -0.16 -0.04 0.93 0.60 2wqbA1 LEU 955 HD23 -0.28 0.00 -0.10 -0.04 0.89 0.47 2wqbA1 SER 956 H -0.04 0.99 0.22 -0.55 8.46 9.08 2wqbA1 SER 956 HA 0.09 0.20 0.41 -0.75 4.49 4.43 2wqbA1 SER 956 HB2 0.19 -0.11 0.17 -0.04 3.95 4.16 2wqbA1 SER 956 HB3 0.12 0.02 0.18 -0.04 3.93 4.21 2wqbA1 GLN 957 H 0.01 0.57 -0.29 -0.55 8.47 8.22 2wqbA1 GLN 957 HA 0.01 0.02 0.58 -0.75 4.36 4.22 2wqbA1 GLN 957 HB2 0.00 0.17 0.06 -0.04 2.15 2.35 2wqbA1 GLN 957 HB3 0.00 -0.02 0.04 -0.04 2.02 2.00 2wqbA1 GLN 957 HG2 0.04 -0.04 0.07 -0.04 2.40 2.42 2wqbA1 GLN 957 HG3 0.06 -0.04 0.04 -0.04 2.39 2.41 2wqbA1 GLN 957 HE21 0.06 -0.01 -0.02 -0.04 6.97 6.96 2wqbA1 GLN 957 HE22 0.06 -0.11 -0.00 -0.04 7.69 7.60 2wqbA1 LYS 958 H -0.06 0.49 -0.30 -0.55 8.42 8.00 2wqbA1 LYS 958 HA -0.11 0.10 0.78 -0.75 4.32 4.34 2wqbA1 LYS 958 HB2 0.09 0.07 0.20 -0.04 1.87 2.19 2wqbA1 LYS 958 HB3 -0.02 -0.07 0.21 -0.04 1.79 1.87 2wqbA1 LYS 958 HG2 -0.14 -0.02 -0.12 -0.04 1.46 1.14 2wqbA1 LYS 958 HG3 -0.45 0.29 0.10 -0.04 1.46 1.36 2wqbA1 LYS 958 HD2 -0.05 -0.03 0.06 -0.04 1.69 1.63 2wqbA1 LYS 958 HD3 -0.10 -0.05 0.02 -0.04 1.68 1.50 2wqbA1 LYS 958 HE2 -0.75 -0.02 0.02 -0.04 2.99 2.20 2wqbA1 LYS 958 HE3 -0.22 0.04 0.04 -0.04 2.99 2.81 2wqbA1 GLN 959 H -0.07 0.35 -0.39 -0.55 8.47 7.80 2wqbA1 GLN 959 HA -0.08 0.09 0.33 -0.75 4.36 3.94 2wqbA1 GLN 959 HB2 -0.33 0.10 0.06 -0.04 2.15 1.93 2wqbA1 GLN 959 HB3 -0.14 -0.11 0.08 -0.04 2.02 1.81 2wqbA1 GLN 959 HG2 -0.16 0.00 -0.71 -0.04 2.40 1.49 2wqbA1 GLN 959 HG3 -0.12 -0.06 -0.16 -0.04 2.39 2.01 2wqbA1 GLN 959 HE21 -0.03 -0.07 0.01 -0.04 6.97 6.84 2wqbA1 GLN 959 HE22 -0.06 0.17 -0.12 -0.04 7.69 7.64 2wqbA1 PHE 960 H 0.02 0.33 -0.28 -0.55 8.34 7.86 2wqbA1 PHE 960 HA -0.01 0.22 0.79 -0.75 4.62 4.87 2wqbA1 PHE 960 HB2 -0.06 -0.09 -0.18 -0.04 3.15 2.77 2wqbA1 PHE 960 HB3 -0.04 -0.01 -0.19 -0.04 3.06 2.78 2wqbA1 PHE 960 HD2 -0.08 0.05 -0.17 -0.04 7.28 7.03 2wqbA1 PHE 960 HE2 -0.07 -0.03 -0.05 -0.04 7.38 7.19 2wqbA1 PHE 960 HZ -0.05 -0.06 -0.04 -0.04 7.32 7.14 2wqbA1 ILE 961 H 0.18 0.87 0.18 -0.55 8.25 8.93 2wqbA1 ILE 961 HA 0.17 -0.01 0.71 -0.75 4.18 4.29 2wqbA1 ILE 961 HB 0.10 0.06 -0.06 -0.04 1.89 1.95 2wqbA1 ILE 961 HG12 0.12 -0.20 -0.38 -0.04 1.49 0.99 2wqbA1 ILE 961 HG13 0.08 0.10 -0.62 -0.04 1.21 0.73 2wqbA1 ILE 961 HG23 0.17 -0.00 -0.38 -0.04 0.93 0.68 2wqbA1 ILE 961 HD13 0.08 0.06 -0.44 -0.04 0.88 0.54 2wqbA1 HIS 962 H 0.23 0.08 0.04 -0.55 8.41 8.21 2wqbA1 HIS 962 HA 0.01 0.22 0.43 -0.75 4.63 4.54 2wqbA1 HIS 962 HB2 0.02 0.05 0.08 -0.04 3.26 3.37 2wqbA1 HIS 962 HB3 0.09 -0.20 0.18 -0.04 3.20 3.22 2wqbA1 HIS 962 HD2 -0.07 0.01 -0.06 -0.04 6.97 6.80 2wqbA1 HIS 962 HE1 -0.04 0.15 -0.20 -0.04 7.75 7.62 2wqbA1 ARG 963 H 0.26 0.00 0.02 -0.55 8.46 8.19 2wqbA1 ARG 963 HA 0.21 -0.06 0.24 -0.75 4.34 3.98 2wqbA1 ARG 963 HB2 -0.14 0.26 0.16 -0.04 1.90 2.15 2wqbA1 ARG 963 HB3 -0.46 -0.03 0.09 -0.04 1.80 1.36 2wqbA1 ARG 963 HG2 0.04 -0.17 -0.29 -0.04 1.67 1.21 2wqbA1 ARG 963 HG3 -0.02 0.22 -0.86 -0.04 1.67 0.97 2wqbA1 ARG 963 HD2 -0.49 -0.05 -0.12 -0.04 3.22 2.52 2wqbA1 ARG 963 HD3 -0.10 -0.02 -0.14 -0.04 3.22 2.92 2wqbA1 ASN 964 H 0.62 -0.03 -0.43 -0.55 8.53 8.15 2wqbA1 ASN 964 HA 0.11 0.20 0.63 -0.75 4.76 4.95 2wqbA1 ASN 964 HB2 0.14 0.10 -0.14 -0.04 2.88 2.94 2wqbA1 ASN 964 HB3 0.10 -0.05 0.11 -0.04 2.79 2.91 2wqbA1 ASN 964 HD21 -0.03 -0.01 -0.06 -0.04 7.03 6.88 2wqbA1 ASN 964 HD22 -0.03 0.09 -0.15 -0.04 7.74 7.61 2wqbA1 LEU 965 H 0.07 -0.01 -0.04 -0.55 8.37 7.85 2wqbA1 LEU 965 HA -0.28 0.07 0.35 -0.75 4.35 3.74 2wqbA1 LEU 965 HB2 0.16 -0.01 0.06 -0.04 1.64 1.81 2wqbA1 LEU 965 HB3 0.08 0.03 -0.10 -0.04 1.64 1.61 2wqbA1 LEU 965 HG -0.16 -0.16 0.07 -0.04 1.64 1.36 2wqbA1 LEU 965 HD13 0.21 0.05 -0.00 -0.04 0.93 1.15 2wqbA1 LEU 965 HD23 -0.79 0.02 -0.05 -0.04 0.89 0.03 2wqbA1 ALA 966 H -0.11 0.30 0.22 -0.55 8.40 8.27 2wqbA1 ALA 966 HA -0.06 0.08 0.27 -0.75 4.34 3.87 2wqbA1 ALA 966 HB3 -0.93 0.06 0.00 -0.04 1.41 0.51 2wqbA1 ALA 967 H 0.10 0.25 0.10 -0.55 8.40 8.31 2wqbA1 ALA 967 HA 0.01 0.11 0.31 -0.75 4.34 4.02 2wqbA1 ALA 967 HB3 0.09 0.04 0.04 -0.04 1.41 1.53 2wqbA1 ARG 968 H -0.10 0.16 -0.14 -0.55 8.46 7.83 2wqbA1 ARG 968 HA -0.03 -0.15 0.23 -0.75 4.34 3.64 2wqbA1 ARG 968 HB2 -0.05 0.03 0.09 -0.04 1.90 1.93 2wqbA1 ARG 968 HB3 -0.08 0.00 0.07 -0.04 1.80 1.76 2wqbA1 ARG 968 HG2 -0.25 -0.07 -0.21 -0.04 1.67 1.10 2wqbA1 ARG 968 HG3 -0.11 0.07 -0.42 -0.04 1.67 1.17 2wqbA1 ARG 968 HD2 -0.12 0.03 -0.06 -0.04 3.22 3.03 2wqbA1 ARG 968 HD3 -0.22 -0.01 -0.04 -0.04 3.22 2.91 2wqbA1 ASN 969 H -0.09 0.49 -0.85 -0.55 8.53 7.53 2wqbA1 ASN 969 HA -0.03 0.15 0.74 -0.75 4.76 4.88 2wqbA1 ASN 969 HB2 -0.09 -0.01 0.13 -0.04 2.88 2.88 2wqbA1 ASN 969 HB3 0.04 -0.03 0.18 -0.04 2.79 2.93 2wqbA1 ASN 969 HD21 -0.10 -0.05 -0.03 -0.04 7.03 6.81 2wqbA1 ASN 969 HD22 -0.09 0.49 0.06 -0.04 7.74 8.16 2wqbA1 ILE 970 H -0.04 0.45 0.04 -0.55 8.25 8.16 2wqbA1 ILE 970 HA -0.01 0.17 0.88 -0.75 4.18 4.46 2wqbA1 ILE 970 HB -0.03 -0.03 0.19 -0.04 1.89 1.97 2wqbA1 ILE 970 HG12 -0.02 0.10 -0.08 -0.04 1.49 1.45 2wqbA1 ILE 970 HG13 0.01 -0.04 -0.08 -0.04 1.21 1.05 2wqbA1 ILE 970 HG23 -0.00 0.02 -0.20 -0.04 0.93 0.71 2wqbA1 ILE 970 HD13 -0.02 0.05 -0.12 -0.04 0.88 0.75 2wqbA1 LEU 971 H -0.03 0.74 0.32 -0.55 8.37 8.86 2wqbA1 LEU 971 HA -0.06 0.14 0.84 -0.75 4.35 4.52 2wqbA1 LEU 971 HB2 -0.04 0.03 0.01 -0.04 1.64 1.59 2wqbA1 LEU 971 HB3 -0.08 0.02 -0.15 -0.04 1.64 1.38 2wqbA1 LEU 971 HG -0.02 -0.02 -0.24 -0.04 1.64 1.32 2wqbA1 LEU 971 HD13 0.00 0.00 -0.12 -0.04 0.93 0.77 2wqbA1 LEU 971 HD23 -0.04 -0.01 -0.18 -0.04 0.89 0.62 2wqbA1 VAL 972 H -0.11 0.65 0.07 -0.55 8.24 8.30 2wqbA1 VAL 972 HA -0.06 0.05 0.50 -0.75 4.13 3.87 2wqbA1 VAL 972 HB -0.28 0.04 -0.04 -0.04 2.12 1.79 2wqbA1 VAL 972 HG13 -0.35 0.02 -0.22 -0.04 0.97 0.37 2wqbA1 VAL 972 HG23 -0.37 -0.00 -0.24 -0.04 0.95 0.30 2wqbA1 GLY 973 H -0.00 0.77 0.08 -0.55 8.43 8.73 2wqbA1 GLY 973 HA2 -0.15 0.00 0.54 -0.51 4.01 3.89 2wqbA1 GLY 973 HA3 -0.06 0.10 0.31 -0.51 4.01 3.84 2wqbA1 GLU 974 H -0.09 0.18 0.17 -0.55 8.60 8.31 2wqbA1 GLU 974 HA -0.16 0.01 0.39 -0.75 4.29 3.79 2wqbA1 GLU 974 HB2 -0.07 0.08 0.21 -0.04 2.09 2.26 2wqbA1 GLU 974 HB3 -0.05 0.05 0.05 -0.04 1.99 1.99 2wqbA1 GLU 974 HG2 -0.04 0.03 0.05 -0.04 2.34 2.34 2wqbA1 GLU 974 HG3 -0.07 -0.12 0.14 -0.04 2.34 2.25 2wqbA1 ASN 975 H -0.13 0.11 0.16 -0.55 8.53 8.13 2wqbA1 ASN 975 HA -0.06 0.00 0.30 -0.75 4.76 4.25 2wqbA1 ASN 975 HB2 -0.02 -0.05 -0.15 -0.04 2.88 2.61 2wqbA1 ASN 975 HB3 -0.00 0.08 0.13 -0.04 2.79 2.96 2wqbA1 ASN 975 HD21 0.01 -0.01 0.01 -0.04 7.03 7.00 2wqbA1 ASN 975 HD22 -0.01 0.00 -0.01 -0.04 7.74 7.69 2wqbA1 TYR 976 H -0.32 0.19 -0.31 -0.55 8.29 7.29 2wqbA1 TYR 976 HA 0.02 0.06 0.14 -0.75 4.56 4.03 2wqbA1 TYR 976 HB2 0.01 0.13 -0.02 -0.04 3.06 3.13 2wqbA1 TYR 976 HB3 0.12 -0.04 0.09 -0.04 2.98 3.11 2wqbA1 TYR 976 HD2 -0.29 0.04 -0.20 -0.04 7.15 6.66 2wqbA1 TYR 976 HE2 -0.38 0.01 -0.07 -0.04 6.85 6.37 2wqbA1 VAL 977 H 0.05 0.35 -0.41 -0.55 8.24 7.67 2wqbA1 VAL 977 HA 0.09 0.10 0.69 -0.75 4.13 4.25 2wqbA1 VAL 977 HB 0.01 -0.01 -0.02 -0.04 2.12 2.06 2wqbA1 VAL 977 HG13 0.02 0.02 -0.16 -0.04 0.97 0.82 2wqbA1 VAL 977 HG23 -0.01 0.00 -0.15 -0.04 0.95 0.76 2wqbA1 ALA 978 H 0.20 0.14 0.13 -0.55 8.40 8.32 2wqbA1 ALA 978 HA 0.08 0.12 0.48 -0.75 4.34 4.26 2wqbA1 ALA 978 HB3 0.24 -0.02 0.04 -0.04 1.41 1.63 2wqbA1 LYS 979 H 0.01 0.99 0.42 -0.55 8.42 9.29 2wqbA1 LYS 979 HA 0.03 0.20 0.80 -0.75 4.32 4.59 2wqbA1 LYS 979 HB2 -0.02 -0.04 -0.02 -0.04 1.87 1.75 2wqbA1 LYS 979 HB3 -0.01 -0.06 -0.16 -0.04 1.79 1.52 2wqbA1 LYS 979 HG2 0.02 0.03 -0.29 -0.04 1.46 1.18 2wqbA1 LYS 979 HG3 0.02 0.05 -0.63 -0.04 1.46 0.86 2wqbA1 LYS 979 HD2 -0.03 -0.12 -0.11 -0.04 1.69 1.40 2wqbA1 LYS 979 HD3 -0.01 -0.06 -0.18 -0.04 1.68 1.39 2wqbA1 LYS 979 HE2 -0.00 0.08 -0.10 -0.04 2.99 2.93 2wqbA1 LYS 979 HE3 -0.02 -0.15 -0.04 -0.04 2.99 2.74 2wqbA1 ILE 980 H -0.00 0.70 0.23 -0.55 8.25 8.63 2wqbA1 ILE 980 HA -0.00 0.10 0.82 -0.75 4.18 4.34 2wqbA1 ILE 980 HB -0.04 0.08 0.14 -0.04 1.89 2.03 2wqbA1 ILE 980 HG12 -0.00 -0.04 0.02 -0.04 1.49 1.43 2wqbA1 ILE 980 HG13 0.00 0.02 0.02 -0.04 1.21 1.21 2wqbA1 ILE 980 HG23 0.06 -0.02 -0.20 -0.04 0.93 0.73 2wqbA1 ILE 980 HD13 -0.06 0.01 -0.04 -0.04 0.88 0.76 2wqbA1 ALA 981 H -0.04 0.26 0.20 -0.55 8.40 8.27 2wqbA1 ALA 981 HA -0.43 0.10 0.82 -0.75 4.34 4.08 2wqbA1 ALA 981 HB3 -0.36 0.02 0.10 -0.04 1.41 1.12 2wqbA1 ASP 982 H -0.57 0.23 0.06 -0.55 8.40 7.57 2wqbA1 ASP 982 HA -0.35 0.16 0.49 -0.75 4.63 4.17 2wqbA1 ASP 982 HB2 -0.28 0.00 0.07 -0.04 2.71 2.47 2wqbA1 ASP 982 HB3 -0.25 -0.02 -0.07 -0.04 2.70 2.32 2wqbA1 PHE 983 H -0.94 0.07 -0.42 -0.55 8.34 6.49 2wqbA1 PHE 983 HA -0.08 0.11 0.39 -0.75 4.62 4.30 2wqbA1 PHE 983 HB2 -0.06 0.05 -0.13 -0.04 3.15 2.97 2wqbA1 PHE 983 HB3 -0.04 -0.02 0.01 -0.04 3.06 2.97 2wqbA1 PHE 983 HD2 -0.04 0.05 -0.09 -0.04 7.28 7.16 2wqbA1 PHE 983 HE2 -0.01 0.04 -0.06 -0.04 7.38 7.31 2wqbA1 PHE 983 HZ -0.00 0.03 -0.06 -0.04 7.32 7.25 2wqbA1 GLY 984 H 0.08 0.09 0.12 -0.55 8.43 8.18 2wqbA1 GLY 984 HA2 0.02 -0.01 0.31 -0.51 4.01 3.82 2wqbA1 GLY 984 HA3 0.01 0.02 0.36 -0.51 4.01 3.90 2wqbA1 LEU 985 H -0.01 0.11 -0.06 -0.55 8.37 7.87 2wqbA1 LEU 985 HA -0.05 0.27 0.79 -0.75 4.35 4.61 2wqbA1 LEU 985 HB2 -0.05 -0.05 -0.04 -0.04 1.64 1.46 2wqbA1 LEU 985 HB3 0.06 -0.02 -0.16 -0.04 1.64 1.47 2wqbA1 LEU 985 HG -0.21 0.13 -0.61 -0.04 1.64 0.91 2wqbA1 LEU 985 HD13 -0.42 -0.06 -0.12 -0.04 0.93 0.29 2wqbA1 LEU 985 HD23 -0.29 0.05 -0.20 -0.04 0.89 0.41 2wqbA1 SER 986 H 0.03 0.35 0.14 -0.55 8.46 8.43 2wqbA1 SER 986 HA 0.05 0.05 0.61 -0.75 4.49 4.45 2wqbA1 SER 986 HB2 0.05 -0.04 0.01 -0.04 3.95 3.93 2wqbA1 SER 986 HB3 0.04 -0.01 -0.06 -0.04 3.93 3.85 2wqbA1 ARG 987 H 0.03 0.18 0.16 -0.55 8.46 8.28 2wqbA1 ARG 987 HA -0.10 0.29 0.97 -0.75 4.34 4.75 2wqbA1 ARG 987 HB2 -0.21 0.02 -0.10 -0.04 1.90 1.56 2wqbA1 ARG 987 HB3 -0.08 -0.07 0.10 -0.04 1.80 1.71 2wqbA1 ARG 987 HG2 -0.25 -0.08 -0.26 -0.04 1.67 1.04 2wqbA1 ARG 987 HG3 -0.67 0.16 -0.13 -0.04 1.67 0.99 2wqbA1 ARG 987 HD2 -0.45 -0.03 -0.04 -0.04 3.22 2.66 2wqbA1 ARG 987 HD3 -0.20 -0.09 -0.04 -0.04 3.22 2.84 2wqbA1 GLY 988 H -0.10 0.82 0.27 -0.55 8.43 8.88 2wqbA1 GLY 988 HA2 -0.05 0.00 0.37 -0.51 4.01 3.82 2wqbA1 GLY 988 HA3 -0.02 0.09 0.48 -0.51 4.01 4.06 2wqbA1 GLN 989 H -0.00 0.13 0.17 -0.55 8.47 8.22 2wqbA1 GLN 989 HA 0.01 0.09 0.60 -0.75 4.36 4.30 2wqbA1 GLN 989 HB2 -0.00 0.01 0.16 -0.04 2.15 2.27 2wqbA1 GLN 989 HB3 0.01 0.00 0.14 -0.04 2.02 2.13 2wqbA1 GLN 989 HG2 0.00 0.00 0.02 -0.04 2.40 2.38 2wqbA1 GLN 989 HG3 0.02 -0.03 -0.06 -0.04 2.39 2.28 2wqbA1 GLN 989 HE21 0.02 0.01 0.05 -0.04 6.97 7.01 2wqbA1 GLN 989 HE22 0.02 -0.05 0.05 -0.04 7.69 7.68 2wqbA1 GLU 990 H 0.03 0.22 0.06 -0.55 8.60 8.37 2wqbA1 GLU 990 HA 0.08 0.19 0.57 -0.75 4.29 4.38 2wqbA1 GLU 990 HB2 0.05 0.07 -0.13 -0.04 2.09 2.04 2wqbA1 GLU 990 HB3 0.04 -0.06 -0.10 -0.04 1.99 1.83 2wqbA1 GLU 990 HG2 0.09 0.01 -0.26 -0.04 2.34 2.14 2wqbA1 GLU 990 HG3 0.08 0.03 -0.10 -0.04 2.34 2.32 2wqbA1 VAL 991 H 0.15 0.57 0.25 -0.55 8.24 8.67 2wqbA1 VAL 991 HA 0.11 0.15 0.91 -0.75 4.13 4.55 2wqbA1 VAL 991 HB 0.07 0.04 -0.14 -0.04 2.12 2.04 2wqbA1 VAL 991 HG13 0.12 -0.02 -0.09 -0.04 0.97 0.94 2wqbA1 VAL 991 HG23 0.06 0.00 -0.29 -0.04 0.95 0.68 2wqbA1 TYR 992 H 0.23 0.17 0.15 -0.55 8.29 8.29 2wqbA1 TYR 992 HA 0.16 0.26 1.01 -0.75 4.56 5.24 2wqbA1 TYR 992 HB2 0.06 -0.04 0.01 -0.04 3.06 3.05 2wqbA1 TYR 992 HB3 0.05 -0.06 0.15 -0.04 2.98 3.08 2wqbA1 TYR 992 HD2 0.06 0.01 -0.11 -0.04 7.15 7.07 2wqbA1 TYR 992 HE2 0.06 0.03 -0.06 -0.04 6.85 6.83 2wqbA1 VAL 993 H -0.10 0.71 0.31 -0.55 8.24 8.61 2wqbA1 VAL 993 HA -0.25 0.09 0.89 -0.75 4.13 4.11 2wqbA1 VAL 993 HB -0.05 -0.01 0.04 -0.04 2.12 2.05 2wqbA1 VAL 993 HG13 -0.09 0.05 -0.09 -0.04 0.97 0.81 2wqbA1 VAL 993 HG23 -0.10 -0.01 -0.22 -0.04 0.95 0.58 2wqbA1 LYS 994 H -0.25 0.09 0.10 -0.55 8.42 7.80 2wqbA1 LYS 994 HA -0.17 0.05 0.58 -0.75 4.32 4.03 2wqbA1 LYS 994 HB2 0.08 -0.05 0.12 -0.04 1.87 1.97 2wqbA1 LYS 994 HB3 0.01 0.03 0.07 -0.04 1.79 1.85 2wqbA1 LYS 994 HG2 0.05 0.05 0.07 -0.04 1.46 1.60 2wqbA1 LYS 994 HG3 0.17 -0.04 0.05 -0.04 1.46 1.61 2wqbA1 LYS 994 HD2 0.08 -0.05 0.01 -0.04 1.69 1.70 2wqbA1 LYS 994 HD3 0.05 0.09 -0.01 -0.04 1.68 1.77 2wqbA1 LYS 994 HE2 0.07 0.00 0.01 -0.04 2.99 3.03 2wqbA1 LYS 994 HE3 0.11 -0.02 0.01 -0.04 2.99 3.05 2wqbA1 LYS 995 H 0.01 0.05 0.16 -0.55 8.42 8.08 2wqbA1 LYS 995 HA 0.01 0.17 0.46 -0.75 4.32 4.21 2wqbA1 THR 996 H 0.02 0.15 0.00 -0.55 8.28 7.90 2wqbA1 THR 996 HA 0.02 0.04 0.18 -0.75 4.39 3.88 2wqbA1 GLY 998 HA2 0.01 -0.06 0.27 -0.51 4.01 3.73 2wqbA1 GLY 998 HA3 0.01 0.05 0.51 -0.51 4.01 4.08 2wqbA1 ARG 999 H 0.02 0.14 0.11 -0.55 8.46 8.18 2wqbA1 ARG 999 HA 0.04 0.18 0.97 -0.75 4.34 4.78 2wqbA1 ARG 999 HB2 0.04 -0.02 -0.01 -0.04 1.90 1.87 2wqbA1 ARG 999 HB3 0.05 -0.00 -0.06 -0.04 1.80 1.75 2wqbA1 ARG 999 HG2 0.06 -0.10 0.16 -0.04 1.67 1.75 2wqbA1 ARG 999 HG3 0.05 -0.02 0.03 -0.04 1.67 1.69 2wqbA1 ARG 999 HD2 0.09 0.03 -0.12 -0.04 3.22 3.18 2wqbA1 ARG 999 HD3 0.09 -0.05 0.05 -0.04 3.22 3.27 2wqbA1 LEU 1000 H 0.07 0.10 0.15 -0.55 8.37 8.14 2wqbA1 LEU 1000 HA 0.08 0.28 0.79 -0.75 4.35 4.74 2wqbA1 LEU 1000 HB2 0.09 -0.04 0.14 -0.04 1.64 1.79 2wqbA1 LEU 1000 HB3 0.10 -0.06 -0.05 -0.04 1.64 1.59 2wqbA1 LEU 1000 HG 0.11 0.03 -0.03 -0.04 1.64 1.70 2wqbA1 LEU 1000 HD13 0.07 0.03 -0.12 -0.04 0.93 0.87 2wqbA1 LEU 1000 HD23 0.08 -0.00 -0.01 -0.04 0.89 0.91 2wqbA1 PRO 1001 HA 0.32 0.09 0.56 -0.51 4.44 4.91 2wqbA1 PRO 1001 HB2 0.35 -0.05 0.17 -0.04 2.28 2.71 2wqbA1 PRO 1001 HB3 0.04 0.07 0.09 -0.04 2.02 2.18 2wqbA1 PRO 1001 HG2 0.19 0.00 0.02 -0.04 2.03 2.20 2wqbA1 PRO 1001 HG3 0.09 0.14 0.07 -0.04 2.03 2.29 2wqbA1 PRO 1001 HD2 0.10 0.12 0.23 -0.04 3.68 4.09 2wqbA1 PRO 1001 HD3 0.06 0.23 0.10 -0.04 3.65 4.00 2wqbA1 VAL 1002 H 0.17 0.50 -0.41 -0.55 8.24 7.95 2wqbA1 VAL 1002 HA 0.03 0.07 0.15 -0.75 4.13 3.62 2wqbA1 VAL 1002 HB 0.04 -0.02 0.07 -0.04 2.12 2.16 2wqbA1 VAL 1002 HG13 -0.12 0.02 -0.04 -0.04 0.97 0.79 2wqbA1 VAL 1002 HG23 0.11 0.06 0.06 -0.04 0.95 1.13 2wqbA1 ARG 1003 H 0.16 0.06 -0.24 -0.55 8.46 7.88 2wqbA1 ARG 1003 HA -0.09 0.08 0.18 -0.75 4.34 3.75 2wqbA1 ARG 1003 HB2 -0.55 -0.06 -0.01 -0.04 1.90 1.25 2wqbA1 ARG 1003 HB3 -0.59 0.05 0.01 -0.04 1.80 1.24 2wqbA1 ARG 1003 HG2 -0.01 0.02 -0.06 -0.04 1.67 1.58 2wqbA1 ARG 1003 HG3 -0.01 -0.15 -0.01 -0.04 1.67 1.46 2wqbA1 ARG 1003 HD2 -0.18 -0.06 -0.02 -0.04 3.22 2.92 2wqbA1 ARG 1003 HD3 -0.02 0.43 -0.00 -0.04 3.22 3.58 2wqbA1 TRP 1004 H 0.50 0.52 -0.45 -0.55 7.97 7.99 2wqbA1 TRP 1004 HA 0.22 0.12 0.80 -0.75 4.62 5.02 2wqbA1 TRP 1004 HB2 0.13 0.06 0.07 -0.04 3.23 3.44 2wqbA1 TRP 1004 HB3 0.18 0.01 0.07 -0.04 3.23 3.46 2wqbA1 TRP 1004 HD1 0.16 0.06 0.05 -0.04 7.22 7.45 2wqbA1 TRP 1004 HE1 0.12 -0.11 -0.09 -0.04 10.20 10.08 2wqbA1 TRP 1004 HE3 0.09 0.00 -0.12 -0.04 7.59 7.52 2wqbA1 TRP 1004 HZ2 0.10 0.00 -0.01 -0.04 7.44 7.48 2wqbA1 TRP 1004 HZ3 0.07 -0.02 -0.04 -0.04 7.13 7.10 2wqbA1 TRP 1004 HH2 0.07 0.04 -0.02 -0.04 7.19 7.24 2wqbA1 MET 1005 H 0.17 0.37 -0.08 -0.55 8.47 8.38 2wqbA1 MET 1005 HA 0.09 -0.05 0.25 -0.75 4.52 4.06 2wqbA1 MET 1005 HB2 -0.15 0.04 -0.03 -0.04 2.15 1.96 2wqbA1 MET 1005 HB3 -0.10 -0.09 0.01 -0.04 2.03 1.81 2wqbA1 MET 1005 HG2 0.19 -0.00 -0.14 -0.04 2.63 2.64 2wqbA1 MET 1005 HG3 0.11 0.04 -0.29 -0.04 2.56 2.38 2wqbA1 MET 1005 HE3 -0.10 0.02 -0.25 -0.04 2.10 1.73 2wqbA1 ALA 1006 H -0.39 0.03 0.20 -0.55 8.40 7.70 2wqbA1 ALA 1006 HA -2.89 0.30 0.76 -0.75 4.34 1.75 2wqbA1 ALA 1006 HB3 -0.68 -0.02 0.20 -0.04 1.41 0.88 2wqbA1 ILE 1007 H -0.95 0.26 0.18 -0.55 8.25 7.18 2wqbA1 ILE 1007 HA -0.46 0.16 0.05 -0.75 4.18 3.18 2wqbA1 ILE 1007 HB -0.22 0.00 0.12 -0.04 1.89 1.75 2wqbA1 ILE 1007 HG12 -0.30 0.04 -0.03 -0.04 1.49 1.16 2wqbA1 ILE 1007 HG13 -0.71 -0.01 0.12 -0.04 1.21 0.57 2wqbA1 ILE 1007 HG23 -0.18 0.01 -0.04 -0.04 0.93 0.67 2wqbA1 ILE 1007 HD13 0.06 0.04 -0.06 -0.04 0.88 0.88 2wqbA1 GLU 1008 H -0.21 0.16 0.08 -0.55 8.60 8.08 2wqbA1 GLU 1008 HA 0.03 0.10 0.51 -0.75 4.29 4.18 2wqbA1 GLU 1008 HB2 0.13 0.03 0.02 -0.04 2.09 2.23 2wqbA1 GLU 1008 HB3 0.07 0.06 0.13 -0.04 1.99 2.22 2wqbA1 GLU 1008 HG2 -0.12 0.01 -0.01 -0.04 2.34 2.18 2wqbA1 GLU 1008 HG3 -0.00 -0.01 -0.03 -0.04 2.34 2.25 2wqbA1 SER 1009 H -0.29 0.03 -0.43 -0.55 8.46 7.23 2wqbA1 SER 1009 HA -0.35 -0.02 0.43 -0.75 4.49 3.79 2wqbA1 SER 1009 HB2 -0.32 0.11 0.09 -0.04 3.95 3.79 2wqbA1 SER 1009 HB3 -0.50 0.02 -0.01 -0.04 3.93 3.40 2wqbA1 LEU 1010 H -0.33 0.43 -0.13 -0.55 8.37 7.80 2wqbA1 LEU 1010 HA -0.22 -0.00 0.42 -0.75 4.35 3.79 2wqbA1 LEU 1010 HB2 -0.38 0.01 0.18 -0.04 1.64 1.42 2wqbA1 LEU 1010 HB3 -0.49 -0.04 -0.03 -0.04 1.64 1.04 2wqbA1 LEU 1010 HG -0.40 0.14 -0.21 -0.04 1.64 1.13 2wqbA1 LEU 1010 HD13 -0.49 -0.01 -0.14 -0.04 0.93 0.24 2wqbA1 LEU 1010 HD23 -0.57 -0.02 -0.02 -0.04 0.89 0.24 2wqbA1 ASN 1011 H -0.32 0.91 0.10 -0.55 8.53 8.67 2wqbA1 ASN 1011 HA -0.25 0.04 0.49 -0.75 4.76 4.29 2wqbA1 ASN 1011 HB2 -0.97 -0.03 0.17 -0.04 2.88 2.01 2wqbA1 ASN 1011 HB3 -1.36 -0.05 0.04 -0.04 2.79 1.38 2wqbA1 ASN 1011 HD21 -0.16 -0.01 -0.02 -0.04 7.03 6.80 2wqbA1 ASN 1011 HD22 -0.25 -0.07 -0.08 -0.04 7.74 7.30 2wqbA1 TYR 1012 H -0.12 0.44 -0.13 -0.55 8.29 7.93 2wqbA1 TYR 1012 HA 0.05 0.20 0.77 -0.75 4.56 4.82 2wqbA1 TYR 1012 HB2 -0.01 -0.02 -0.02 -0.04 3.06 2.98 2wqbA1 TYR 1012 HB3 0.03 -0.04 0.04 -0.04 2.98 2.98 2wqbA1 TYR 1012 HD2 -0.02 0.02 -0.02 -0.04 7.15 7.09 2wqbA1 TYR 1012 HE2 -0.01 -0.02 -0.02 -0.04 6.85 6.76 2wqbA1 SER 1013 H -0.03 0.48 0.10 -0.55 8.46 8.45 2wqbA1 SER 1013 HA -0.10 0.10 0.40 -0.75 4.49 4.14 2wqbA1 SER 1013 HB2 0.06 0.04 0.11 -0.04 3.95 4.12 2wqbA1 SER 1013 HB3 -0.06 0.37 0.30 -0.04 3.93 4.50 2wqbA1 VAL 1014 H -0.10 0.12 -0.17 -0.55 8.24 7.53 2wqbA1 VAL 1014 HA 0.14 0.28 0.97 -0.75 4.13 4.77 2wqbA1 VAL 1014 HB 0.07 -0.04 -0.16 -0.04 2.12 1.95 2wqbA1 VAL 1014 HG13 0.19 0.05 -0.22 -0.04 0.97 0.95 2wqbA1 VAL 1014 HG23 0.06 -0.03 -0.19 -0.04 0.95 0.76 2wqbA1 TYR 1015 H 0.28 0.71 0.32 -0.55 8.29 9.05 2wqbA1 TYR 1015 HA 0.06 0.02 0.87 -0.75 4.56 4.76 2wqbA1 TYR 1015 HB2 0.06 0.06 0.04 -0.04 3.06 3.18 2wqbA1 TYR 1015 HB3 0.08 -0.06 0.01 -0.04 2.98 2.97 2wqbA1 TYR 1015 HD2 0.05 0.06 -0.02 -0.04 7.15 7.20 2wqbA1 TYR 1015 HE2 -0.01 0.10 -0.08 -0.04 6.85 6.82 2wqbA1 THR 1016 H 0.15 0.06 0.21 -0.55 8.28 8.16 2wqbA1 THR 1016 HA 0.13 0.35 0.73 -0.75 4.39 4.85 2wqbA1 THR 1016 HB 0.09 0.09 0.26 -0.04 4.32 4.72 2wqbA1 THR 1016 HG23 0.07 0.03 -0.18 -0.04 1.22 1.10 2wqbA1 THR 1017 H 0.11 0.36 0.17 -0.55 8.28 8.38 2wqbA1 THR 1017 HA 0.21 0.08 0.73 -0.75 4.39 4.65 2wqbA1 THR 1017 HB 0.11 0.03 0.21 -0.04 4.32 4.63 2wqbA1 THR 1017 HG23 0.20 0.00 -0.04 -0.04 1.22 1.34 2wqbA1 ASN 1018 H 0.10 0.15 -0.06 -0.55 8.53 8.18 2wqbA1 ASN 1018 HA 0.06 0.17 0.40 -0.75 4.76 4.63 2wqbA1 ASN 1018 HB2 0.10 -0.08 0.03 -0.04 2.88 2.88 2wqbA1 ASN 1018 HB3 0.09 0.10 -0.02 -0.04 2.79 2.93 2wqbA1 ASN 1018 HD21 0.09 0.07 -0.07 -0.04 7.03 7.08 2wqbA1 ASN 1018 HD22 0.11 -0.09 -0.11 -0.04 7.74 7.61 2wqbA1 SER 1019 H 0.13 -0.01 -0.32 -0.55 8.46 7.72 2wqbA1 SER 1019 HA 0.14 0.10 0.58 -0.75 4.49 4.55 2wqbA1 SER 1019 HB2 0.02 0.03 0.19 -0.04 3.95 4.15 2wqbA1 SER 1019 HB3 0.07 -0.14 0.21 -0.04 3.93 4.04 2wqbA1 ASP 1020 H 0.23 0.36 -0.19 -0.55 8.40 8.25 2wqbA1 ASP 1020 HA 0.31 -0.03 0.49 -0.75 4.63 4.64 2wqbA1 ASP 1020 HB2 0.34 0.21 0.34 -0.04 2.71 3.56 2wqbA1 ASP 1020 HB3 0.45 -0.02 0.09 -0.04 2.70 3.19 2wqbA1 VAL 1021 H 0.15 0.39 -0.14 -0.55 8.24 8.09 2wqbA1 VAL 1021 HA -0.02 -0.04 0.37 -0.75 4.13 3.69 2wqbA1 VAL 1021 HB -0.05 0.17 0.17 -0.04 2.12 2.37 2wqbA1 VAL 1021 HG13 -0.24 0.02 -0.06 -0.04 0.97 0.65 2wqbA1 VAL 1021 HG23 -0.78 0.06 -0.01 -0.04 0.95 0.19 2wqbA1 TRP 1022 H 0.39 0.30 -0.15 -0.55 7.97 7.97 2wqbA1 TRP 1022 HA 0.28 0.20 0.33 -0.75 4.62 4.68 2wqbA1 TRP 1022 HB2 0.18 0.09 0.23 -0.04 3.23 3.69 2wqbA1 TRP 1022 HB3 0.19 0.02 0.26 -0.04 3.23 3.66 2wqbA1 TRP 1022 HD1 0.22 0.22 -0.51 -0.04 7.22 7.10 2wqbA1 TRP 1022 HE1 -0.15 0.13 -0.32 -0.04 10.20 9.82 2wqbA1 TRP 1022 HE3 0.16 0.14 0.06 -0.04 7.59 7.91 2wqbA1 TRP 1022 HZ2 -0.22 0.03 -0.01 -0.04 7.44 7.19 2wqbA1 TRP 1022 HZ3 0.07 0.17 -0.18 -0.04 7.13 7.15 2wqbA1 TRP 1022 HH2 -0.05 0.05 0.00 -0.04 7.19 7.15 2wqbA1 SER 1023 H 0.56 0.36 -0.07 -0.55 8.46 8.77 2wqbA1 SER 1023 HA 0.64 0.22 0.47 -0.75 4.49 5.06 2wqbA1 SER 1023 HB2 0.37 -0.04 0.17 -0.04 3.95 4.41 2wqbA1 SER 1023 HB3 0.40 0.11 0.08 -0.04 3.93 4.49 2wqbA1 TYR 1024 H 0.44 0.51 -0.29 -0.55 8.29 8.40 2wqbA1 TYR 1024 HA 0.23 -0.08 0.28 -0.75 4.56 4.23 2wqbA1 TYR 1024 HB2 0.40 -0.03 0.07 -0.04 3.06 3.46 2wqbA1 TYR 1024 HB3 0.13 0.21 0.18 -0.04 2.98 3.46 2wqbA1 TYR 1024 HD2 0.10 0.05 -0.20 -0.04 7.15 7.06 2wqbA1 TYR 1024 HE2 0.07 -0.00 -0.10 -0.04 6.85 6.77 2wqbA1 GLY 1025 H 0.17 0.67 -0.10 -0.55 8.43 8.63 2wqbA1 GLY 1025 HA2 -0.19 -0.09 0.44 -0.51 4.01 3.67 2wqbA1 GLY 1025 HA3 -0.58 0.16 0.35 -0.51 4.01 3.43 2wqbA1 VAL 1026 H 0.45 0.50 -0.35 -0.55 8.24 8.29 2wqbA1 VAL 1026 HA 0.45 0.01 0.52 -0.75 4.13 4.36 2wqbA1 VAL 1026 HB 0.38 0.14 0.20 -0.04 2.12 2.80 2wqbA1 VAL 1026 HG13 -0.50 -0.02 -0.04 -0.04 0.97 0.37 2wqbA1 VAL 1026 HG23 0.04 0.08 0.01 -0.04 0.95 1.03 2wqbA1 LEU 1027 H 0.30 0.69 0.03 -0.55 8.37 8.84 2wqbA1 LEU 1027 HA 0.28 -0.11 0.41 -0.75 4.35 4.17 2wqbA1 LEU 1027 HB2 0.13 -0.05 -0.09 -0.04 1.64 1.58 2wqbA1 LEU 1027 HB3 -0.16 0.25 0.13 -0.04 1.64 1.82 2wqbA1 LEU 1027 HG -0.06 0.01 -0.36 -0.04 1.64 1.19 2wqbA1 LEU 1027 HD13 0.06 -0.04 -0.22 -0.04 0.93 0.69 2wqbA1 LEU 1027 HD23 -0.01 0.00 -0.12 -0.04 0.89 0.72 2wqbA1 LEU 1028 H -0.14 0.60 -0.28 -0.55 8.37 8.00 2wqbA1 LEU 1028 HA -0.10 -0.03 0.32 -0.75 4.35 3.79 2wqbA1 LEU 1028 HB2 -0.36 -0.01 0.04 -0.04 1.64 1.27 2wqbA1 LEU 1028 HB3 -0.13 0.12 0.18 -0.04 1.64 1.78 2wqbA1 LEU 1028 HG -0.00 0.02 -0.25 -0.04 1.64 1.36 2wqbA1 LEU 1028 HD13 0.01 -0.04 -0.01 -0.04 0.93 0.86 2wqbA1 LEU 1028 HD23 -0.01 -0.00 -0.05 -0.04 0.89 0.79 2wqbA1 TRP 1029 H 0.31 0.79 -0.04 -0.55 7.97 8.48 2wqbA1 TRP 1029 HA 0.08 -0.05 0.41 -0.75 4.62 4.30 2wqbA1 TRP 1029 HB2 0.37 0.09 0.15 -0.04 3.23 3.79 2wqbA1 TRP 1029 HB3 0.15 0.14 0.15 -0.04 3.23 3.63 2wqbA1 TRP 1029 HD1 0.31 -0.00 -0.07 -0.04 7.22 7.41 2wqbA1 TRP 1029 HE1 0.01 0.39 -0.00 -0.04 10.20 10.56 2wqbA1 TRP 1029 HE3 -0.03 0.14 -0.41 -0.04 7.59 7.25 2wqbA1 TRP 1029 HZ2 -0.07 -0.01 -0.01 -0.04 7.44 7.30 2wqbA1 TRP 1029 HZ3 -0.07 0.27 -0.49 -0.04 7.13 6.80 2wqbA1 TRP 1029 HH2 -0.08 0.06 -0.24 -0.04 7.19 6.89 2wqbA1 GLU 1030 H 0.38 0.67 -0.36 -0.55 8.60 8.74 2wqbA1 GLU 1030 HA 0.22 0.06 0.38 -0.75 4.29 4.19 2wqbA1 GLU 1030 HB2 0.28 0.14 0.23 -0.04 2.09 2.69 2wqbA1 GLU 1030 HB3 0.19 -0.12 -0.07 -0.04 1.99 1.94 2wqbA1 GLU 1030 HG2 0.41 0.20 -0.00 -0.04 2.34 2.90 2wqbA1 GLU 1030 HG3 0.51 0.10 -0.02 -0.04 2.34 2.89 2wqbA1 ILE 1031 H 0.05 0.59 -0.13 -0.55 8.25 8.21 2wqbA1 ILE 1031 HA 0.01 -0.03 0.23 -0.75 4.18 3.64 2wqbA1 ILE 1031 HB 0.02 0.18 0.18 -0.04 1.89 2.23 2wqbA1 ILE 1031 HG12 0.05 -0.07 -0.03 -0.04 1.49 1.40 2wqbA1 ILE 1031 HG13 0.03 0.19 0.00 -0.04 1.21 1.40 2wqbA1 ILE 1031 HG23 0.09 0.00 -0.19 -0.04 0.93 0.80 2wqbA1 ILE 1031 HD13 0.11 0.00 -0.13 -0.04 0.88 0.83 2wqbA1 VAL 1032 H -0.10 0.55 -0.19 -0.55 8.24 7.96 2wqbA1 VAL 1032 HA -0.05 -0.01 0.23 -0.75 4.13 3.55 2wqbA1 VAL 1032 HB -0.27 0.12 0.09 -0.04 2.12 2.02 2wqbA1 VAL 1032 HG13 -0.11 -0.03 -0.09 -0.04 0.97 0.69 2wqbA1 VAL 1032 HG23 -0.02 0.04 -0.04 -0.04 0.95 0.89 2wqbA1 SER 1033 H -0.39 0.43 -0.43 -0.55 8.46 7.53 2wqbA1 SER 1033 HA -0.27 0.05 0.50 -0.75 4.49 4.02 2wqbA1 SER 1033 HB2 -0.41 -0.11 0.20 -0.04 3.95 3.59 2wqbA1 SER 1033 HB3 -0.76 -0.08 0.10 -0.04 3.93 3.15 2wqbA1 LEU 1034 H -0.10 0.43 -0.74 -0.55 8.37 7.41 2wqbA1 LEU 1034 HA -0.05 0.04 0.26 -0.75 4.35 3.85 2wqbA1 LEU 1034 HB2 -0.07 0.00 -0.37 -0.04 1.64 1.16 2wqbA1 LEU 1034 HB3 -0.13 0.04 0.14 -0.04 1.64 1.64 2wqbA1 LEU 1034 HG 0.01 0.12 -0.05 -0.04 1.64 1.68 2wqbA1 LEU 1034 HD13 0.17 -0.02 -0.10 -0.04 0.93 0.94 2wqbA1 LEU 1034 HD23 -0.03 -0.01 -0.01 -0.04 0.89 0.80 2wqbA1 GLY 1035 H -0.06 0.44 -0.35 -0.55 8.43 7.91 2wqbA1 GLY 1035 HA2 0.04 -0.11 0.15 -0.51 4.01 3.59 2wqbA1 GLY 1035 HA3 -0.02 0.10 0.49 -0.51 4.01 4.07 2wqbA1 GLY 1036 H -0.08 0.06 -0.16 -0.55 8.43 7.70 2wqbA1 GLY 1036 HA2 0.07 0.16 0.25 -0.51 4.01 3.98 2wqbA1 GLY 1036 HA3 0.05 -0.09 0.19 -0.51 4.01 3.65 2wqbA1 THR 1037 H 0.16 0.53 0.27 -0.55 8.28 8.69 2wqbA1 THR 1037 HA 0.20 0.08 0.58 -0.75 4.39 4.49 2wqbA1 THR 1037 HB 0.11 -0.07 0.00 -0.04 4.32 4.32 2wqbA1 THR 1037 HG23 0.08 -0.02 -0.27 -0.04 1.22 0.97 2wqbA1 PRO 1038 HA -0.98 -0.02 0.32 -0.51 4.44 3.25 2wqbA1 PRO 1038 HB2 -1.02 0.07 -0.07 -0.04 2.28 1.22 2wqbA1 PRO 1038 HB3 -1.03 0.02 0.02 -0.04 2.02 1.00 2wqbA1 PRO 1038 HG2 -1.36 -0.01 -0.03 -0.04 2.03 0.60 2wqbA1 PRO 1038 HG3 -0.28 0.04 0.03 -0.04 2.03 1.78 2wqbA1 PRO 1038 HD2 -0.25 0.05 0.07 -0.04 3.68 3.51 2wqbA1 PRO 1038 HD3 0.12 0.16 0.24 -0.04 3.65 4.13 2wqbA1 TYR 1039 H -0.74 0.06 0.13 -0.55 8.29 7.20 2wqbA1 TYR 1039 HA -0.16 -0.02 0.28 -0.75 4.56 3.91 2wqbA1 TYR 1039 HB2 -0.20 0.21 0.23 -0.04 3.06 3.26 2wqbA1 TYR 1039 HB3 -0.14 -0.09 0.05 -0.04 2.98 2.75 2wqbA1 TYR 1039 HD2 -0.22 0.02 -0.15 -0.04 7.15 6.75 2wqbA1 TYR 1039 HE2 -0.34 0.19 -0.08 -0.04 6.85 6.57 2wqbA1 CYS 1040 H 0.01 0.07 0.00 -0.55 8.50 8.03 2wqbA1 CYS 1040 HA 0.05 0.10 0.25 -0.75 4.58 4.22 2wqbA1 CYS 1040 HB2 0.10 0.10 0.10 -0.04 2.97 3.22 2wqbA1 CYS 1040 HB3 0.07 -0.09 -0.02 -0.04 2.97 2.89 2wqbA1 GLY 1041 H 0.03 0.20 0.05 -0.55 8.43 8.16 2wqbA1 GLY 1041 HA2 0.02 -0.08 0.34 -0.51 4.01 3.78 2wqbA1 GLY 1041 HA3 0.02 0.15 0.66 -0.51 4.01 4.33 2wqbA1 MET 1042 H 0.01 0.21 -0.50 -0.55 8.47 7.64 2wqbA1 MET 1042 HA -0.05 -0.04 0.45 -0.75 4.52 4.12 2wqbA1 MET 1042 HB2 -0.01 0.09 -0.05 -0.04 2.15 2.13 2wqbA1 MET 1042 HB3 -0.12 0.03 -0.11 -0.04 2.03 1.80 2wqbA1 MET 1042 HG2 -0.15 -0.06 -0.02 -0.04 2.63 2.36 2wqbA1 MET 1042 HG3 -0.08 -0.01 -0.05 -0.04 2.56 2.38 2wqbA1 MET 1042 HE3 0.14 0.00 -0.09 -0.04 2.10 2.11 2wqbA1 THR 1043 H -0.05 0.02 0.19 -0.55 8.28 7.89 2wqbA1 THR 1043 HA -0.01 0.34 0.89 -0.75 4.39 4.85 2wqbA1 THR 1043 HB -0.01 -0.07 0.17 -0.04 4.32 4.37 2wqbA1 THR 1043 HG23 -0.01 0.06 0.05 -0.04 1.22 1.28 2wqbA1 CYS 1044 H 0.01 0.22 0.16 -0.55 8.50 8.34 2wqbA1 CYS 1044 HA -0.01 0.11 0.38 -0.75 4.58 4.30 2wqbA1 CYS 1044 HB2 0.05 -0.02 0.16 -0.04 2.97 3.12 2wqbA1 CYS 1044 HB3 0.12 0.05 0.05 -0.04 2.97 3.15 2wqbA1 ALA 1045 H 0.00 0.09 -0.10 -0.55 8.40 7.84 2wqbA1 ALA 1045 HA -0.01 0.10 0.47 -0.75 4.34 4.15 2wqbA1 ALA 1045 HB3 -0.05 0.01 0.05 -0.04 1.41 1.39 2wqbA1 GLU 1046 H -0.04 0.03 -0.24 -0.55 8.60 7.80 2wqbA1 GLU 1046 HA -0.07 0.03 0.26 -0.75 4.29 3.75 2wqbA1 GLU 1046 HB2 -0.10 0.08 0.16 -0.04 2.09 2.20 2wqbA1 GLU 1046 HB3 -0.15 0.05 -0.02 -0.04 1.99 1.83 2wqbA1 GLU 1046 HG2 -0.07 0.04 0.04 -0.04 2.34 2.31 2wqbA1 GLU 1046 HG3 -0.05 -0.07 0.09 -0.04 2.34 2.27 2wqbA1 LEU 1047 H -0.11 0.43 -0.30 -0.55 8.37 7.84 2wqbA1 LEU 1047 HA -0.28 0.00 0.35 -0.75 4.35 3.66 2wqbA1 LEU 1047 HB2 -0.19 0.11 0.10 -0.04 1.64 1.62 2wqbA1 LEU 1047 HB3 -0.36 0.04 -0.11 -0.04 1.64 1.16 2wqbA1 LEU 1047 HG -0.39 -0.04 -0.13 -0.04 1.64 1.04 2wqbA1 LEU 1047 HD13 -0.30 0.00 -0.19 -0.04 0.93 0.40 2wqbA1 LEU 1047 HD23 -1.50 0.01 -0.12 -0.04 0.89 -0.76 2wqbA1 TYR 1048 H 0.10 0.43 -0.01 -0.55 8.29 8.27 2wqbA1 TYR 1048 HA -0.12 0.00 0.37 -0.75 4.56 4.05 2wqbA1 TYR 1048 HB2 -0.09 0.13 0.21 -0.04 3.06 3.27 2wqbA1 TYR 1048 HB3 -0.09 -0.02 -0.04 -0.04 2.98 2.80 2wqbA1 TYR 1048 HD2 -0.09 0.12 -0.01 -0.04 7.15 7.13 2wqbA1 TYR 1048 HE2 -0.07 0.04 -0.03 -0.04 6.85 6.75 2wqbA1 GLU 1049 H 0.03 0.37 -0.23 -0.55 8.60 8.22 2wqbA1 GLU 1049 HA -0.00 0.02 0.41 -0.75 4.29 3.96 2wqbA1 GLU 1049 HB2 -0.02 -0.06 0.06 -0.04 2.09 2.03 2wqbA1 GLU 1049 HB3 -0.04 0.09 0.09 -0.04 1.99 2.10 2wqbA1 GLU 1049 HG2 -0.04 0.03 -0.28 -0.04 2.34 2.01 2wqbA1 GLU 1049 HG3 -0.03 -0.04 0.01 -0.04 2.34 2.24 2wqbA1 LYS 1050 H -0.09 0.48 -0.10 -0.55 8.42 8.15 2wqbA1 LYS 1050 HA -0.05 0.05 0.45 -0.75 4.32 4.01 2wqbA1 LYS 1050 HB2 -0.25 0.08 0.07 -0.04 1.87 1.72 2wqbA1 LYS 1050 HB3 -0.27 -0.09 0.03 -0.04 1.79 1.42 2wqbA1 LYS 1050 HG2 -0.14 -0.04 -0.01 -0.04 1.46 1.23 2wqbA1 LYS 1050 HG3 -0.27 -0.07 -0.04 -0.04 1.46 1.03 2wqbA1 LYS 1050 HD2 -0.12 0.00 -0.01 -0.04 1.69 1.52 2wqbA1 LYS 1050 HD3 -0.12 -0.03 -0.04 -0.04 1.68 1.44 2wqbA1 LYS 1050 HE2 -0.66 0.01 -0.05 -0.04 2.99 2.25 2wqbA1 LYS 1050 HE3 -0.18 -0.01 -0.03 -0.04 2.99 2.72 2wqbA1 LEU 1051 H -0.07 0.56 -0.06 -0.55 8.37 8.26 2wqbA1 LEU 1051 HA 0.09 0.17 0.61 -0.75 4.35 4.47 2wqbA1 LEU 1051 HB2 -0.11 0.11 0.11 -0.04 1.64 1.70 2wqbA1 LEU 1051 HB3 0.01 -0.06 0.01 -0.04 1.64 1.55 2wqbA1 LEU 1051 HG -0.15 -0.02 -0.04 -0.04 1.64 1.38 2wqbA1 LEU 1051 HD13 -0.21 -0.02 -0.13 -0.04 0.93 0.53 2wqbA1 LEU 1051 HD23 0.12 0.04 -0.02 -0.04 0.89 0.98 2wqbA1 PRO 1052 HA 0.01 0.03 0.47 -0.51 4.44 4.43 2wqbA1 PRO 1052 HB2 -0.01 0.06 -0.05 -0.04 2.28 2.24 2wqbA1 PRO 1052 HB3 -0.02 -0.04 0.10 -0.04 2.02 2.02 2wqbA1 PRO 1052 HG2 -0.02 0.08 0.10 -0.04 2.03 2.14 2wqbA1 PRO 1052 HG3 -0.07 -0.06 0.09 -0.04 2.03 1.95 2wqbA1 PRO 1052 HD2 -0.03 0.15 -0.17 -0.04 3.68 3.59 2wqbA1 PRO 1052 HD3 -0.08 0.10 0.20 -0.04 3.65 3.84 2wqbA1 GLN 1053 H 0.02 0.13 -0.82 -0.55 8.47 7.26 2wqbA1 GLN 1053 HA 0.02 0.02 0.41 -0.75 4.36 4.07 2wqbA1 GLN 1053 HB2 0.01 0.06 0.12 -0.04 2.15 2.31 2wqbA1 GLN 1053 HB3 0.05 0.01 -0.04 -0.04 2.02 2.00 2wqbA1 GLN 1053 HG2 0.02 -0.06 0.02 -0.04 2.40 2.34 2wqbA1 GLN 1053 HG3 0.02 -0.03 0.08 -0.04 2.39 2.42 2wqbA1 GLN 1053 HE21 -0.01 -0.05 0.04 -0.04 6.97 6.91 2wqbA1 GLN 1053 HE22 0.00 -0.07 -0.01 -0.04 7.69 7.57 2wqbA1 GLY 1054 H 0.07 0.52 -0.30 -0.55 8.43 8.18 2wqbA1 GLY 1054 HA2 0.07 0.01 0.26 -0.51 4.01 3.84 2wqbA1 GLY 1054 HA3 0.06 0.08 0.77 -0.51 4.01 4.40 2wqbA1 TYR 1055 H 0.16 0.40 0.15 -0.55 8.29 8.45 2wqbA1 TYR 1055 HA 0.01 0.00 0.50 -0.75 4.56 4.31 2wqbA1 TYR 1055 HB2 -0.02 -0.02 0.07 -0.04 3.06 3.05 2wqbA1 TYR 1055 HB3 -0.05 0.00 -0.15 -0.04 2.98 2.75 2wqbA1 TYR 1055 HD2 -0.04 -0.02 -0.22 -0.04 7.15 6.83 2wqbA1 TYR 1055 HE2 0.05 -0.07 -0.14 -0.04 6.85 6.66 2wqbA1 ARG 1056 H -0.54 0.15 0.18 -0.55 8.46 7.70 2wqbA1 ARG 1056 HA -0.28 0.17 0.79 -0.75 4.34 4.26 2wqbA1 ARG 1056 HB2 -0.10 -0.04 0.02 -0.04 1.90 1.74 2wqbA1 ARG 1056 HB3 -0.07 0.02 0.02 -0.04 1.80 1.72 2wqbA1 ARG 1056 HG2 -0.03 0.09 -0.37 -0.04 1.67 1.32 2wqbA1 ARG 1056 HG3 0.02 -0.03 -0.07 -0.04 1.67 1.54 2wqbA1 ARG 1056 HD2 -0.20 -0.08 0.02 -0.04 3.22 2.92 2wqbA1 ARG 1056 HD3 -0.19 0.10 0.09 -0.04 3.22 3.17 2wqbA1 LEU 1057 H -0.71 0.14 0.05 -0.55 8.37 7.31 2wqbA1 LEU 1057 HA -0.40 -0.03 0.48 -0.75 4.35 3.64 2wqbA1 LEU 1057 HB2 -1.00 0.02 0.02 -0.04 1.64 0.63 2wqbA1 LEU 1057 HB3 -0.99 0.07 -0.09 -0.04 1.64 0.59 2wqbA1 LEU 1057 HG -1.58 0.04 0.02 -0.04 1.64 0.07 2wqbA1 LEU 1057 HD13 -1.89 0.03 -0.03 -0.04 0.93 -1.00 2wqbA1 LEU 1057 HD23 -1.56 0.02 0.04 -0.04 0.89 -0.66 2wqbA1 GLU 1058 H -0.10 0.03 0.15 -0.55 8.60 8.14 2wqbA1 GLU 1058 HA 0.01 0.09 0.38 -0.75 4.29 4.02 2wqbA1 GLU 1058 HB2 0.05 -0.07 0.13 -0.04 2.09 2.16 2wqbA1 GLU 1058 HB3 0.03 0.07 -0.11 -0.04 1.99 1.94 2wqbA1 GLU 1058 HG2 0.02 -0.01 0.00 -0.04 2.34 2.31 2wqbA1 GLU 1058 HG3 -0.02 0.03 0.03 -0.04 2.34 2.33 2wqbA1 LYS 1059 H -0.37 0.11 0.14 -0.55 8.42 7.74 2wqbA1 LYS 1059 HA -0.29 0.08 0.49 -0.75 4.32 3.84 2wqbA1 LYS 1059 HB2 -2.48 -0.01 0.10 -0.04 1.87 -0.56 2wqbA1 LYS 1059 HB3 -0.56 -0.05 0.13 -0.04 1.79 1.27 2wqbA1 LYS 1059 HG2 -0.25 0.23 -0.40 -0.04 1.46 1.00 2wqbA1 LYS 1059 HG3 -0.39 -0.07 -0.06 -0.04 1.46 0.89 2wqbA1 LYS 1059 HD2 -0.20 -0.08 -0.04 -0.04 1.69 1.32 2wqbA1 LYS 1059 HD3 -0.22 -0.06 -0.05 -0.04 1.68 1.31 2wqbA1 LYS 1059 HE2 -0.09 0.08 -0.06 -0.04 2.99 2.87 2wqbA1 LYS 1059 HE3 -0.06 0.20 -0.09 -0.04 2.99 3.00 2wqbA1 PRO 1060 HA -0.06 0.04 0.43 -0.51 4.44 4.34 2wqbA1 PRO 1060 HB2 -0.18 -0.06 -0.02 -0.04 2.28 1.98 2wqbA1 PRO 1060 HB3 -0.25 0.02 0.07 -0.04 2.02 1.82 2wqbA1 PRO 1060 HG2 -0.57 0.04 0.04 -0.04 2.03 1.50 2wqbA1 PRO 1060 HG3 -0.42 0.08 0.08 -0.04 2.03 1.73 2wqbA1 PRO 1060 HD2 0.01 0.03 0.19 -0.04 3.68 3.86 2wqbA1 PRO 1060 HD3 0.38 0.35 0.30 -0.04 3.65 4.63 2wqbA1 LEU 1061 H -0.12 0.15 0.18 -0.55 8.37 8.03 2wqbA1 LEU 1061 HA -0.10 0.13 0.36 -0.75 4.35 3.99 2wqbA1 LEU 1061 HB2 -0.21 0.01 0.11 -0.04 1.64 1.51 2wqbA1 LEU 1061 HB3 -0.16 0.02 0.05 -0.04 1.64 1.51 2wqbA1 LEU 1061 HG -0.08 0.02 0.07 -0.04 1.64 1.61 2wqbA1 LEU 1061 HD13 -0.08 -0.00 -0.00 -0.04 0.93 0.80 2wqbA1 LEU 1061 HD23 -0.07 0.00 0.00 -0.04 0.89 0.79 2wqbA1 ASN 1062 H -0.16 0.04 -0.28 -0.55 8.53 7.58 2wqbA1 ASN 1062 HA -0.05 0.21 0.87 -0.75 4.76 5.03 2wqbA1 ASN 1062 HB2 0.10 0.14 0.23 -0.04 2.88 3.31 2wqbA1 ASN 1062 HB3 -0.30 -0.05 0.04 -0.04 2.79 2.44 2wqbA1 ASN 1062 HD21 0.02 0.29 0.08 -0.04 7.03 7.38 2wqbA1 ASN 1062 HD22 0.14 0.39 0.08 -0.04 7.74 8.31 2wqbA1 CYS 1063 H -0.07 0.51 -0.33 -0.55 8.50 8.06 2wqbA1 CYS 1063 HA 0.01 0.10 0.76 -0.75 4.58 4.70 2wqbA1 CYS 1063 HB2 -0.08 -0.09 -0.04 -0.04 2.97 2.73 2wqbA1 CYS 1063 HB3 -0.06 0.18 0.10 -0.04 2.97 3.15 2wqbA1 ASP 1064 H 0.07 0.71 0.40 -0.55 8.40 9.03 2wqbA1 ASP 1064 HA 0.03 0.11 0.59 -0.75 4.63 4.60 2wqbA1 ASP 1064 HB2 0.02 0.15 0.25 -0.04 2.71 3.09 2wqbA1 ASP 1064 HB3 0.21 -0.02 0.26 -0.04 2.70 3.10 2wqbA1 ASP 1065 H 0.06 0.17 0.20 -0.55 8.40 8.28 2wqbA1 ASP 1065 HA 0.11 0.17 0.27 -0.75 4.63 4.42 2wqbA1 ASP 1065 HB2 0.05 -0.02 0.18 -0.04 2.71 2.88 2wqbA1 ASP 1065 HB3 0.07 0.03 -0.02 -0.04 2.70 2.74 2wqbA1 GLU 1066 H 0.12 0.10 -0.06 -0.55 8.60 8.21 2wqbA1 GLU 1066 HA 0.04 0.12 0.49 -0.75 4.29 4.19 2wqbA1 GLU 1066 HB2 0.13 0.01 0.04 -0.04 2.09 2.23 2wqbA1 GLU 1066 HB3 0.03 0.06 0.02 -0.04 1.99 2.06 2wqbA1 GLU 1066 HG2 0.06 0.05 0.01 -0.04 2.34 2.42 2wqbA1 GLU 1066 HG3 0.11 -0.08 0.06 -0.04 2.34 2.38 2wqbA1 VAL 1067 H 0.12 0.12 -0.26 -0.55 8.24 7.67 2wqbA1 VAL 1067 HA -0.01 0.04 0.28 -0.75 4.13 3.69 2wqbA1 VAL 1067 HB 0.09 0.18 0.07 -0.04 2.12 2.42 2wqbA1 VAL 1067 HG13 0.03 0.00 -0.14 -0.04 0.97 0.82 2wqbA1 VAL 1067 HG23 0.07 -0.02 -0.01 -0.04 0.95 0.95 2wqbA1 TYR 1068 H 0.18 0.37 -0.30 -0.55 8.29 7.99 2wqbA1 TYR 1068 HA -0.01 0.04 0.34 -0.75 4.56 4.18 2wqbA1 TYR 1068 HB2 0.03 0.07 0.02 -0.04 3.06 3.14 2wqbA1 TYR 1068 HB3 0.01 0.10 0.07 -0.04 2.98 3.12 2wqbA1 TYR 1068 HD2 0.09 -0.00 -0.04 -0.04 7.15 7.15 2wqbA1 TYR 1068 HE2 0.16 0.07 -0.14 -0.04 6.85 6.90 2wqbA1 ASP 1069 H 0.06 0.56 -0.14 -0.55 8.40 8.33 2wqbA1 ASP 1069 HA -0.18 0.01 0.41 -0.75 4.63 4.12 2wqbA1 ASP 1069 HB2 -0.00 0.01 0.13 -0.04 2.71 2.81 2wqbA1 ASP 1069 HB3 -0.02 0.05 0.29 -0.04 2.70 2.98 2wqbA1 LEU 1070 H -0.10 0.67 -0.17 -0.55 8.37 8.22 2wqbA1 LEU 1070 HA -0.16 -0.02 0.39 -0.75 4.35 3.80 2wqbA1 LEU 1070 HB2 -0.09 -0.01 0.09 -0.04 1.64 1.60 2wqbA1 LEU 1070 HB3 -0.10 0.21 0.15 -0.04 1.64 1.86 2wqbA1 LEU 1070 HG -0.09 -0.01 -0.12 -0.04 1.64 1.39 2wqbA1 LEU 1070 HD13 -0.10 -0.03 0.02 -0.04 0.93 0.78 2wqbA1 LEU 1070 HD23 -0.03 -0.01 -0.05 -0.04 0.89 0.76 2wqbA1 MET 1071 H -0.28 0.45 -0.14 -0.55 8.47 7.96 2wqbA1 MET 1071 HA -0.70 -0.06 0.33 -0.75 4.52 3.33 2wqbA1 MET 1071 HB2 -0.65 0.12 0.08 -0.04 2.15 1.66 2wqbA1 MET 1071 HB3 -1.31 -0.01 0.06 -0.04 2.03 0.73 2wqbA1 MET 1071 HG2 -0.14 -0.10 0.03 -0.04 2.63 2.38 2wqbA1 MET 1071 HG3 -0.09 0.22 0.11 -0.04 2.56 2.76 2wqbA1 MET 1071 HE3 0.07 -0.02 -0.23 -0.04 2.10 1.88 2wqbA1 ARG 1072 H -0.55 0.52 -0.36 -0.55 8.46 7.53 2wqbA1 ARG 1072 HA -0.35 0.01 0.18 -0.75 4.34 3.44 2wqbA1 ARG 1072 HB2 -0.33 0.17 0.16 -0.04 1.90 1.86 2wqbA1 ARG 1072 HB3 -0.21 -0.07 -0.00 -0.04 1.80 1.48 2wqbA1 ARG 1072 HG2 -1.18 0.15 -0.03 -0.04 1.67 0.57 2wqbA1 ARG 1072 HG3 -0.45 -0.08 -0.04 -0.04 1.67 1.07 2wqbA1 ARG 1072 HD2 -0.01 -0.03 -0.09 -0.04 3.22 3.05 2wqbA1 ARG 1072 HD3 -0.26 0.03 -0.06 -0.04 3.22 2.89 2wqbA1 GLN 1073 H -0.33 0.45 -0.23 -0.55 8.47 7.81 2wqbA1 GLN 1073 HA -0.15 0.02 0.41 -0.75 4.36 3.89 2wqbA1 GLN 1073 HB2 -0.20 0.09 0.12 -0.04 2.15 2.12 2wqbA1 GLN 1073 HB3 -0.13 -0.04 0.03 -0.04 2.02 1.84 2wqbA1 GLN 1073 HG2 -0.11 -0.04 -0.00 -0.04 2.40 2.21 2wqbA1 GLN 1073 HG3 -0.16 0.18 0.01 -0.04 2.39 2.38 2wqbA1 GLN 1073 HE21 -0.08 -0.06 -0.04 -0.04 6.97 6.75 2wqbA1 GLN 1073 HE22 -0.11 0.00 -0.07 -0.04 7.69 7.47 2wqbA1 CYS 1074 H -0.50 0.43 -0.18 -0.55 8.50 7.71 2wqbA1 CYS 1074 HA -0.18 -0.03 0.38 -0.75 4.58 4.00 2wqbA1 CYS 1074 HB2 -1.00 0.19 0.15 -0.04 2.97 2.28 2wqbA1 CYS 1074 HB3 -0.25 0.06 -0.06 -0.04 2.97 2.69 2wqbA1 TRP 1075 H -0.41 0.29 -0.60 -0.55 7.97 6.70 2wqbA1 TRP 1075 HA -0.80 0.11 0.72 -0.75 4.62 3.90 2wqbA1 TRP 1075 HB2 -0.55 0.05 0.04 -0.04 3.23 2.74 2wqbA1 TRP 1075 HB3 -1.29 -0.04 0.13 -0.04 3.23 1.98 2wqbA1 TRP 1075 HD1 -1.89 -0.02 -0.15 -0.04 7.22 5.12 2wqbA1 TRP 1075 HE1 -0.45 0.15 -0.03 -0.04 10.20 9.82 2wqbA1 TRP 1075 HE3 -0.39 0.02 -0.11 -0.04 7.59 7.07 2wqbA1 TRP 1075 HZ2 -0.18 0.01 -0.75 -0.04 7.44 6.47 2wqbA1 TRP 1075 HZ3 -0.17 0.06 -0.13 -0.04 7.13 6.85 2wqbA1 TRP 1075 HH2 -0.07 -0.04 -0.08 -0.04 7.19 6.95 2wqbA1 ARG 1076 H -0.01 0.34 -0.45 -0.55 8.46 7.79 2wqbA1 ARG 1076 HA 0.06 0.01 0.45 -0.75 4.34 4.11 2wqbA1 ARG 1076 HB2 -0.00 0.09 -0.00 -0.04 1.90 1.94 2wqbA1 ARG 1076 HB3 -0.02 -0.18 0.03 -0.04 1.80 1.59 2wqbA1 ARG 1076 HG2 -0.04 0.05 0.05 -0.04 1.67 1.68 2wqbA1 ARG 1076 HG3 -0.07 0.18 0.16 -0.04 1.67 1.90 2wqbA1 ARG 1076 HD2 -0.06 -0.02 -0.03 -0.04 3.22 3.07 2wqbA1 ARG 1076 HD3 -0.04 -0.06 0.02 -0.04 3.22 3.10 2wqbA1 GLU 1077 H 0.08 0.09 0.17 -0.55 8.60 8.39 2wqbA1 GLU 1077 HA 0.24 0.11 0.36 -0.75 4.29 4.24 2wqbA1 GLU 1077 HB2 0.08 0.03 0.17 -0.04 2.09 2.33 2wqbA1 GLU 1077 HB3 0.05 -0.05 0.01 -0.04 1.99 1.95 2wqbA1 GLU 1077 HG2 0.09 -0.07 0.09 -0.04 2.34 2.41 2wqbA1 GLU 1077 HG3 0.10 0.12 0.05 -0.04 2.34 2.56 2wqbA1 LYS 1078 H -0.04 0.06 -0.12 -0.55 8.42 7.77 2wqbA1 LYS 1078 HA -0.08 0.15 0.52 -0.75 4.32 4.15 2wqbA1 LYS 1078 HB2 -0.50 -0.04 0.09 -0.04 1.87 1.38 2wqbA1 LYS 1078 HB3 -0.69 0.00 0.02 -0.04 1.79 1.08 2wqbA1 LYS 1078 HG2 -0.06 -0.05 0.02 -0.04 1.46 1.33 2wqbA1 LYS 1078 HG3 -0.13 0.03 0.03 -0.04 1.46 1.35 2wqbA1 LYS 1078 HD2 0.06 -0.01 -0.01 -0.04 1.69 1.69 2wqbA1 LYS 1078 HD3 0.03 0.03 -0.03 -0.04 1.68 1.67 2wqbA1 LYS 1078 HE2 0.06 0.01 -0.01 -0.04 2.99 3.01 2wqbA1 LYS 1078 HE3 0.02 0.02 -0.00 -0.04 2.99 2.99 2wqbA1 PRO 1079 HA 0.07 0.20 0.24 -0.51 4.44 4.44 2wqbA1 PRO 1079 HB2 0.16 -0.07 0.13 -0.04 2.28 2.46 2wqbA1 PRO 1079 HB3 0.09 -0.05 0.03 -0.04 2.02 2.06 2wqbA1 PRO 1079 HG2 0.11 0.02 0.11 -0.04 2.03 2.22 2wqbA1 PRO 1079 HG3 0.06 0.02 0.12 -0.04 2.03 2.19 2wqbA1 PRO 1079 HD2 0.08 0.04 0.24 -0.04 3.68 4.00 2wqbA1 PRO 1079 HD3 0.04 0.53 0.45 -0.04 3.65 4.62 2wqbA1 TYR 1080 H 0.24 0.10 -0.05 -0.55 8.29 8.03 2wqbA1 TYR 1080 HA 0.02 0.06 0.37 -0.75 4.56 4.25 2wqbA1 TYR 1080 HB2 0.01 0.04 0.06 -0.04 3.06 3.14 2wqbA1 TYR 1080 HB3 0.02 -0.04 0.09 -0.04 2.98 3.01 2wqbA1 TYR 1080 HD2 0.02 0.00 -0.10 -0.04 7.15 7.03 2wqbA1 TYR 1080 HE2 0.02 0.01 -0.04 -0.04 6.85 6.80 2wqbA1 GLU 1081 H -0.41 0.35 -0.62 -0.55 8.60 7.38 2wqbA1 GLU 1081 HA -0.06 0.05 0.70 -0.75 4.29 4.22 2wqbA1 GLU 1081 HB2 -0.19 0.19 0.10 -0.04 2.09 2.15 2wqbA1 GLU 1081 HB3 -0.10 -0.04 0.06 -0.04 1.99 1.87 2wqbA1 GLU 1081 HG2 -0.22 -0.01 -0.07 -0.04 2.34 2.00 2wqbA1 GLU 1081 HG3 -0.58 -0.09 -0.02 -0.04 2.34 1.61 2wqbA1 ARG 1082 H -0.04 0.49 -0.03 -0.55 8.46 8.32 2wqbA1 ARG 1082 HA -0.06 0.11 0.26 -0.75 4.34 3.90 2wqbA1 ARG 1082 HB2 0.01 -0.01 0.15 -0.04 1.90 2.01 2wqbA1 ARG 1082 HB3 -0.05 -0.04 0.11 -0.04 1.80 1.77 2wqbA1 ARG 1082 HG2 0.02 0.13 0.09 -0.04 1.67 1.87 2wqbA1 ARG 1082 HG3 0.04 -0.08 0.03 -0.04 1.67 1.62 2wqbA1 ARG 1082 HD2 0.13 -0.14 0.13 -0.04 3.22 3.30 2wqbA1 ARG 1082 HD3 0.22 0.14 0.17 -0.04 3.22 3.72 2wqbA1 PRO 1083 HA -0.07 0.16 0.64 -0.51 4.44 4.67 2wqbA1 PRO 1083 HB2 -0.13 -0.01 0.05 -0.04 2.28 2.15 2wqbA1 PRO 1083 HB3 -0.09 0.01 0.08 -0.04 2.02 1.99 2wqbA1 PRO 1083 HG2 -0.16 0.00 -0.03 -0.04 2.03 1.80 2wqbA1 PRO 1083 HG3 -0.12 0.04 -0.00 -0.04 2.03 1.90 2wqbA1 PRO 1083 HD2 -0.15 0.05 0.03 -0.04 3.68 3.56 2wqbA1 PRO 1083 HD3 -0.12 0.25 -0.10 -0.04 3.65 3.64 2wqbA1 SER 1084 H -0.07 0.05 0.18 -0.55 8.46 8.07 2wqbA1 SER 1084 HA -0.14 0.23 0.75 -0.75 4.49 4.58 2wqbA1 SER 1084 HB2 0.02 -0.01 0.15 -0.04 3.95 4.06 2wqbA1 SER 1084 HB3 -0.01 0.16 0.09 -0.04 3.93 4.13 2wqbA1 PHE 1085 H 0.02 0.22 0.12 -0.55 8.34 8.15 2wqbA1 PHE 1085 HA -0.15 0.10 0.54 -0.75 4.62 4.36 2wqbA1 PHE 1085 HB2 -0.03 -0.02 0.13 -0.04 3.15 3.18 2wqbA1 PHE 1085 HB3 -0.09 0.18 0.09 -0.04 3.06 3.20 2wqbA1 PHE 1085 HD2 -0.21 -0.02 0.02 -0.04 7.28 7.04 2wqbA1 PHE 1085 HE2 -0.12 0.02 -0.03 -0.04 7.38 7.22 2wqbA1 PHE 1085 HZ 0.08 0.00 -0.26 -0.04 7.32 7.09 2wqbA1 ALA 1086 H 0.10 0.13 -0.08 -0.55 8.40 8.01 2wqbA1 ALA 1086 HA 0.06 0.09 0.36 -0.75 4.34 4.09 2wqbA1 ALA 1086 HB3 0.04 0.03 0.03 -0.04 1.41 1.46 2wqbA1 GLN 1087 H -0.02 0.04 -0.39 -0.55 8.47 7.55 2wqbA1 GLN 1087 HA -0.02 0.06 0.38 -0.75 4.36 4.03 2wqbA1 GLN 1087 HB2 -0.06 0.01 0.19 -0.04 2.15 2.24 2wqbA1 GLN 1087 HB3 -0.05 0.07 0.02 -0.04 2.02 2.01 2wqbA1 GLN 1087 HG2 -0.02 0.06 0.04 -0.04 2.40 2.43 2wqbA1 GLN 1087 HG3 -0.01 -0.06 0.02 -0.04 2.39 2.29 2wqbA1 GLN 1087 HE21 -0.01 0.10 0.03 -0.04 6.97 7.05 2wqbA1 GLN 1087 HE22 -0.01 -0.00 0.02 -0.04 7.69 7.66 2wqbA1 ILE 1088 H -0.09 0.52 -0.05 -0.55 8.25 8.07 2wqbA1 ILE 1088 HA -0.07 0.01 0.36 -0.75 4.18 3.73 2wqbA1 ILE 1088 HB -0.12 0.07 0.22 -0.04 1.89 2.01 2wqbA1 ILE 1088 HG12 -0.16 -0.00 -0.02 -0.04 1.49 1.26 2wqbA1 ILE 1088 HG13 -0.21 0.08 -0.03 -0.04 1.21 1.01 2wqbA1 ILE 1088 HG23 -0.16 -0.01 -0.18 -0.04 0.93 0.55 2wqbA1 ILE 1088 HD13 -0.56 -0.02 -0.12 -0.04 0.88 0.14 2wqbA1 LEU 1089 H -0.00 0.83 -0.07 -0.55 8.37 8.58 2wqbA1 LEU 1089 HA 0.02 -0.04 0.29 -0.75 4.35 3.87 2wqbA1 LEU 1089 HB2 0.05 -0.00 -0.07 -0.04 1.64 1.57 2wqbA1 LEU 1089 HB3 0.04 0.07 0.06 -0.04 1.64 1.77 2wqbA1 LEU 1089 HG 0.04 0.00 -0.18 -0.04 1.64 1.46 2wqbA1 LEU 1089 HD13 0.06 -0.03 0.03 -0.04 0.93 0.95 2wqbA1 LEU 1089 HD23 0.06 -0.01 -0.07 -0.04 0.89 0.83 2wqbA1 VAL 1090 H 0.00 0.80 -0.15 -0.55 8.24 8.34 2wqbA1 VAL 1090 HA 0.00 -0.02 0.41 -0.75 4.13 3.77 2wqbA1 VAL 1090 HB -0.01 0.13 0.24 -0.04 2.12 2.44 2wqbA1 VAL 1090 HG13 -0.01 -0.02 -0.09 -0.04 0.97 0.81 2wqbA1 VAL 1090 HG23 0.01 -0.01 0.03 -0.04 0.95 0.93 2wqbA1 SER 1091 H -0.03 0.64 -0.02 -0.55 8.46 8.50 2wqbA1 SER 1091 HA -0.04 -0.06 0.30 -0.75 4.49 3.94 2wqbA1 SER 1091 HB2 -0.05 -0.05 0.10 -0.04 3.95 3.91 2wqbA1 SER 1091 HB3 -0.05 0.20 0.21 -0.04 3.93 4.24 2wqbA1 LEU 1092 H -0.03 0.65 -0.10 -0.55 8.37 8.34 2wqbA1 LEU 1092 HA -0.10 -0.03 0.50 -0.75 4.35 3.96 2wqbA1 LEU 1092 HB2 0.01 0.10 0.08 -0.04 1.64 1.79 2wqbA1 LEU 1092 HB3 -0.02 -0.07 -0.02 -0.04 1.64 1.49 2wqbA1 LEU 1092 HG 0.01 0.15 -0.06 -0.04 1.64 1.70 2wqbA1 LEU 1092 HD13 0.13 -0.02 -0.25 -0.04 0.93 0.75 2wqbA1 LEU 1092 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.79 2wqbA1 ASN 1093 H -0.02 0.67 -0.11 -0.55 8.53 8.53 2wqbA1 ASN 1093 HA -0.02 -0.02 0.34 -0.75 4.76 4.31 2wqbA1 ASN 1093 HB2 -0.00 0.23 0.26 -0.04 2.88 3.32 2wqbA1 ASN 1093 HB3 0.01 -0.07 0.02 -0.04 2.79 2.71 2wqbA1 ASN 1093 HD21 0.03 -0.08 -0.06 -0.04 7.03 6.89 2wqbA1 ASN 1093 HD22 0.02 -0.02 -0.07 -0.04 7.74 7.62 2wqbA1 ARG 1094 H -0.04 0.51 -0.07 -0.55 8.46 8.32 2wqbA1 ARG 1094 HA -0.02 0.02 0.55 -0.75 4.34 4.14 2wqbA1 ARG 1094 HB2 -0.02 -0.03 0.07 -0.04 1.90 1.87 2wqbA1 ARG 1094 HB3 -0.05 0.18 0.15 -0.04 1.80 2.04 2wqbA1 ARG 1094 HG2 -0.05 0.02 -0.40 -0.04 1.67 1.20 2wqbA1 ARG 1094 HG3 -0.00 -0.05 -0.07 -0.04 1.67 1.50 2wqbA1 ARG 1094 HD2 0.01 -0.04 -0.04 -0.04 3.22 3.11 2wqbA1 ARG 1094 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.15 2wqbA1 MET 1095 H -0.16 0.49 -0.10 -0.55 8.47 8.16 2wqbA1 MET 1095 HA -0.35 -0.06 0.39 -0.75 4.52 3.75 2wqbA1 MET 1095 HB2 -0.31 0.14 0.25 -0.04 2.15 2.20 2wqbA1 MET 1095 HB3 -0.60 -0.05 -0.04 -0.04 2.03 1.30 2wqbA1 MET 1095 HG2 -2.01 -0.09 0.02 -0.04 2.63 0.51 2wqbA1 MET 1095 HG3 -0.51 -0.01 0.04 -0.04 2.56 2.04 2wqbA1 MET 1095 HE3 -0.12 -0.04 -0.21 -0.04 2.10 1.68 2wqbA1 LEU 1096 H -0.12 0.66 -0.13 -0.55 8.37 8.24 2wqbA1 LEU 1096 HA -0.08 -0.05 0.46 -0.75 4.35 3.93 2wqbA1 LEU 1096 HB2 -0.05 0.15 0.15 -0.04 1.64 1.85 2wqbA1 LEU 1096 HB3 -0.08 -0.05 -0.01 -0.04 1.64 1.46 2wqbA1 LEU 1096 HG -0.17 0.03 0.01 -0.04 1.64 1.48 2wqbA1 LEU 1096 HD13 -0.06 -0.04 -0.15 -0.04 0.93 0.64 2wqbA1 LEU 1096 HD23 -0.62 -0.05 0.03 -0.04 0.89 0.22 2wqbA1 GLU 1097 H -0.01 0.34 -0.24 -0.55 8.60 8.14 2wqbA1 GLU 1097 HA 0.02 0.01 0.41 -0.75 4.29 3.98 2wqbA1 GLU 1097 HB2 0.01 0.18 0.21 -0.04 2.09 2.45 2wqbA1 GLU 1097 HB3 0.02 -0.06 0.05 -0.04 1.99 1.96 2wqbA1 GLU 1097 HG2 0.02 -0.06 0.02 -0.04 2.34 2.27 2wqbA1 GLU 1097 HG3 0.02 -0.04 0.07 -0.04 2.34 2.35 2wqbA1 GLU 1098 H 0.06 0.37 -0.12 -0.55 8.60 8.36 2wqbA1 GLU 1098 HA 0.06 -0.05 0.53 -0.75 4.29 4.07 2wqbA1 GLU 1098 HB2 0.35 0.22 0.11 -0.04 2.09 2.73 2wqbA1 GLU 1098 HB3 0.13 -0.23 0.14 -0.04 1.99 1.98 2wqbA1 GLU 1098 HG2 0.08 0.10 0.06 -0.04 2.34 2.54 2wqbA1 GLU 1098 HG3 0.21 -0.05 -0.00 -0.04 2.34 2.47 2wqbA1 ARG 1099 H 0.03 0.04 0.19 -0.55 8.46 8.17 2wqbA1 ARG 1099 HA 0.03 0.23 0.72 -0.75 4.34 4.56 2wqbA1 LYS 1100 H 0.02 -0.02 -0.21 -0.55 8.42 7.65 2wqbA1 LYS 1100 HA -0.09 0.02 0.28 -0.75 4.32 3.78 2wqbA1 LYS 1100 HB2 -0.14 -0.03 0.06 -0.04 1.87 1.72 2wqbA1 LYS 1100 HB3 -0.38 0.01 -0.00 -0.04 1.79 1.38 2wqbA1 LYS 1100 HG2 -0.35 0.14 -0.12 -0.04 1.46 1.09 2wqbA1 LYS 1100 HG3 -0.21 -0.02 0.02 -0.04 1.46 1.20 2wqbA1 LYS 1100 HD2 -1.18 -0.03 -0.12 -0.04 1.69 0.32 2wqbA1 LYS 1100 HD3 -0.67 0.06 -0.12 -0.04 1.68 0.92 2wqbA1 LYS 1100 HE2 -0.16 0.02 0.01 -0.04 2.99 2.81 2wqbA1 LYS 1100 HE3 -0.15 0.00 -0.00 -0.04 2.99 2.80 2wqbA1 THR 1101 H -0.10 0.11 0.16 -0.55 8.28 7.90 2wqbA1 THR 1101 HA 0.01 0.07 0.69 -0.75 4.39 4.41 2wqbA1 THR 1101 HB -0.02 0.01 0.19 -0.04 4.32 4.46 2wqbA1 THR 1101 HG23 0.02 -0.00 -0.23 -0.04 1.22 0.97 2wqbA1 TYR 1102 H 0.18 0.18 0.14 -0.55 8.29 8.23 2wqbA1 TYR 1102 HA 0.01 0.12 0.78 -0.75 4.56 4.72 2wqbA1 TYR 1102 HB2 -0.01 0.06 0.07 -0.04 3.06 3.14 2wqbA1 TYR 1102 HB3 0.00 -0.08 0.05 -0.04 2.98 2.91 2wqbA1 TYR 1102 HD2 -0.00 -0.01 -0.01 -0.04 7.15 7.08 2wqbA1 TYR 1102 HE2 -0.00 0.09 0.01 -0.04 6.85 6.91 2wqbA1 VAL 1103 H 0.09 0.05 0.04 -0.55 8.24 7.87 2wqbA1 VAL 1103 HA 0.05 0.28 0.96 -0.75 4.13 4.67 2wqbA1 VAL 1103 HB 0.06 -0.14 0.19 -0.04 2.12 2.19 2wqbA1 VAL 1103 HG13 0.04 0.04 -0.12 -0.04 0.97 0.89 2wqbA1 VAL 1103 HG23 0.06 -0.02 -0.13 -0.04 0.95 0.82 2wqbA1 ASN 1104 H 0.07 0.81 0.28 -0.55 8.53 9.14 2wqbA1 ASN 1104 HA 0.06 -0.04 0.52 -0.75 4.76 4.54 2wqbA1 ASN 1104 HB2 0.10 0.02 0.09 -0.04 2.88 3.05 2wqbA1 ASN 1104 HB3 0.16 0.05 0.19 -0.04 2.79 3.15 2wqbA1 ASN 1104 HD21 0.12 0.45 0.06 -0.04 7.03 7.61 2wqbA1 ASN 1104 HD22 0.25 0.01 -0.01 -0.04 7.74 7.94 2wqbA1 THR 1105 H -0.01 0.09 0.31 -0.55 8.28 8.13 2wqbA1 THR 1105 HA 0.00 0.23 0.73 -0.75 4.39 4.60 2wqbA1 THR 1105 HB -0.04 -0.01 0.21 -0.04 4.32 4.44 2wqbA1 THR 1105 HG23 0.02 0.05 -0.14 -0.04 1.22 1.11 2wqbA1 THR 1106 H -0.11 0.04 0.14 -0.55 8.28 7.80 2wqbA1 THR 1106 HA -0.29 0.31 0.84 -0.75 4.39 4.50 2wqbA1 THR 1106 HB -0.37 -0.12 0.21 -0.04 4.32 4.00 2wqbA1 THR 1106 HG23 -1.11 0.01 -0.08 -0.04 1.22 0.01 2wqbA1 LEU 1107 H -0.30 0.60 0.13 -0.55 8.37 8.25 2wqbA1 LEU 1107 HA -0.15 -0.01 0.05 -0.75 4.35 3.48 2wqbA1 LEU 1107 HB2 -0.13 -0.01 0.02 -0.04 1.64 1.48 2wqbA1 LEU 1107 HB3 -0.07 0.03 -0.20 -0.04 1.64 1.37 2wqbA1 LEU 1107 HG -0.22 0.01 -0.69 -0.04 1.64 0.70 2wqbA1 LEU 1107 HD13 -0.10 0.01 -0.19 -0.04 0.93 0.61 2wqbA1 LEU 1107 HD23 -0.36 -0.02 -0.28 -0.04 0.89 0.19 2wqbA1 TYR 1108 H -0.24 0.07 -0.12 -0.55 8.29 7.45 2wqbA1 TYR 1108 HA -0.01 -0.00 0.32 -0.75 4.56 4.11 2wqbA1 TYR 1108 HB2 0.03 0.21 0.26 -0.04 3.06 3.52 2wqbA1 TYR 1108 HB3 0.01 -0.08 0.26 -0.04 2.98 3.13 2wqbA1 TYR 1108 HD2 0.01 0.03 0.03 -0.04 7.15 7.19 2wqbA1 TYR 1108 HE2 0.00 -0.02 0.03 -0.04 6.85 6.82 2wqbA1 GLU 1109 H 0.20 0.11 0.26 -0.55 8.60 8.62 2wqbA1 GLU 1109 HA 0.06 0.12 0.48 -0.75 4.29 4.20 2wqbA1 GLU 1109 HB2 0.04 0.02 0.08 -0.04 2.09 2.19 2wqbA1 GLU 1109 HB3 0.03 -0.01 0.09 -0.04 1.99 2.06 2wqbA1 GLU 1109 HG2 0.06 -0.09 -0.05 -0.04 2.34 2.22 2wqbA1 GLU 1109 HG3 0.00 0.00 0.04 -0.04 2.34 2.34 2wqbA1 LYS 1110 H 0.12 0.40 0.11 -0.55 8.42 8.50 2wqbA1 LYS 1110 HA 0.05 0.06 0.47 -0.75 4.32 4.15 2wqbA1 LYS 1110 HB2 0.03 0.02 -0.30 -0.04 1.87 1.57 2wqbA1 LYS 1110 HB3 0.03 -0.02 -0.08 -0.04 1.79 1.67 2wqbA1 LYS 1110 HG2 0.00 -0.03 0.01 -0.04 1.46 1.40 2wqbA1 LYS 1110 HG3 0.01 0.05 0.09 -0.04 1.46 1.56 2wqbA1 LYS 1110 HD2 -0.01 -0.02 -0.07 -0.04 1.69 1.56 2wqbA1 LYS 1110 HD3 -0.02 -0.03 -0.08 -0.04 1.68 1.51 2wqbA1 LYS 1110 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 2wqbA1 LYS 1110 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94 2wqbA1 PHE 1111 H 0.07 0.25 0.11 -0.55 8.34 8.23 2wqbA1 PHE 1111 HA -0.04 0.09 0.38 -0.75 4.62 4.29 2wqbA1 PHE 1111 HB2 -0.08 0.18 -0.29 -0.04 3.15 2.92 2wqbA1 PHE 1111 HB3 -0.15 -0.05 -0.12 -0.04 3.06 2.70 2wqbA1 PHE 1111 HD2 -0.19 0.08 -0.25 -0.04 7.28 6.88 2wqbA1 PHE 1111 HE2 0.09 0.01 -0.24 -0.04 7.38 7.19 2wqbA1 PHE 1111 HZ 0.03 0.11 -0.03 -0.04 7.32 7.39 2wqbA1 THR 1112 H -0.79 0.23 0.02 -0.55 8.28 7.20 2wqbA1 THR 1112 HA -0.08 0.18 0.97 -0.75 4.39 4.71 2wqbA1 THR 1112 HB -0.15 -0.05 0.00 -0.04 4.32 4.08 2wqbA1 THR 1112 HG23 -0.02 0.04 -0.14 -0.04 1.22 1.05 2wqbA1 TYR 1113 H 0.04 0.17 0.07 -0.55 8.29 8.02 2wqbA1 TYR 1113 HA 0.01 0.09 0.56 -0.75 4.56 4.47 2wqbA1 TYR 1113 HB2 0.05 -0.07 0.11 -0.04 3.06 3.10 2wqbA1 TYR 1113 HB3 0.03 0.18 -0.09 -0.04 2.98 3.07 2wqbA1 TYR 1113 HD2 0.14 0.01 -0.07 -0.04 7.15 7.19 2wqbA1 TYR 1113 HE2 0.09 -0.03 -0.09 -0.04 6.85 6.77 2wqbA1 ALA 1114 H 0.03 0.15 0.17 -0.55 8.40 8.21 2wqbA1 ALA 1114 HA 0.05 -0.05 0.48 -0.75 4.34 4.06 2wqbA1 ALA 1114 HB3 -0.03 0.04 0.12 -0.04 1.41 1.50 2wqbA1 GLY 1115 H 0.08 0.03 0.16 -0.55 8.43 8.16 2wqbA1 GLY 1115 HA2 0.07 0.02 0.41 -0.51 4.01 4.00 2wqbA1 GLY 1115 HA3 0.07 -0.04 0.29 -0.51 4.01 3.82 2wqbA1 ILE 1116 H 0.06 -0.02 0.18 -0.55 8.25 7.91 2wqbA1 ILE 1116 HA 0.08 0.13 0.90 -0.75 4.18 4.54 2wqbA1 ILE 1116 HB 0.04 -0.14 0.15 -0.04 1.89 1.90 2wqbA1 ILE 1116 HG12 0.03 0.20 -0.01 -0.04 1.49 1.66 2wqbA1 ILE 1116 HG13 0.02 0.07 -0.20 -0.04 1.21 1.06 2wqbA1 ILE 1116 HG23 0.05 0.01 -0.19 -0.04 0.93 0.76 2wqbA1 ILE 1116 HD13 -0.03 -0.01 -0.01 -0.04 0.88 0.80 2wqbA1 ASP 1117 H 0.05 -0.03 0.13 -0.55 8.40 8.00 2wqbA1 ASP 1117 HA 0.05 0.10 0.46 -0.75 4.63 4.48 2wqbA1 ASP 1117 HB2 0.04 -0.08 0.20 -0.04 2.71 2.83 2wqbA1 ASP 1117 HB3 0.04 -0.06 0.20 -0.04 2.70 2.84 2wqbA1 CYS 1118 H 0.04 -0.01 0.00 -0.55 8.50 7.99 2wqbA1 CYS 1118 HA 0.04 -0.02 0.28 -0.75 4.58 4.12 2wqbA1 CYS 1118 HB2 0.06 0.32 -0.17 -0.04 2.97 3.13 2wqbA1 CYS 1118 HB3 0.04 -0.05 0.03 -0.04 2.97 2.94 2wqbA1 SER 1119 H 0.03 0.11 0.04 -0.55 8.46 8.09 2wqbA1 SER 1119 HA 0.03 0.20 0.80 -0.75 4.49 4.77 2wqbA1 SER 1119 HB2 0.02 -0.01 0.19 -0.04 3.95 4.11 2wqbA1 SER 1119 HB3 0.02 0.02 0.12 -0.04 3.93 4.04 2wqbA1 ALA 1120 H 0.05 0.41 -0.27 -0.55 8.40 8.04 2wqbA1 ALA 1120 HA 0.06 0.17 0.47 -0.75 4.34 4.29 2wqbA1 ALA 1120 HB3 0.10 0.04 0.03 -0.04 1.41 1.53