============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. TYR 1 0.840 104.200 -78.760 16.329 -99.200 -91.000 TYR 9 0.840 89.125 -76.755 30.450 -99.200 -91.000 PHE 34 1.000 87.457 -67.513 33.051 -99.200 -91.000 HIS 38 0.900 87.239 -74.679 49.696 -99.200 -91.000 TRP 40 1.040 90.428 -75.112 55.621 -99.200 -91.000 TRP6 40 1.020 89.793 -77.326 55.022 -99.200 -91.000 HIS 48 0.900 91.272 -73.741 45.519 -99.200 -91.000 TYR 50 0.840 91.155 -74.732 39.585 -99.200 -91.000 PHE 54 1.000 83.543 -77.206 32.006 -99.200 -91.000 PHE 64 1.000 84.393 -83.352 21.884 -99.200 -91.000 TYR 69 0.840 91.973 -76.574 23.251 -99.200 -91.000 TYR 78 0.840 101.011 -77.678 18.432 -99.200 -91.000 PHE 83 1.000 98.069 -85.868 32.689 -99.200 -91.000 TYR 85 0.840 94.994 -84.953 41.552 -99.200 -91.000 PHE 94 1.000 79.226 -88.554 33.823 -99.200 -91.000 TYR 97 0.840 88.218 -94.152 29.056 -99.200 -91.000 HIS 99 0.900 76.997 -93.553 31.756 -99.200 -91.000 PHE 114 1.000 88.474 -92.530 12.623 -99.200 -91.000 PHE 124 1.000 97.097 -81.967 5.835 -99.200 -91.000 PHE 126 1.000 94.882 -86.599 8.090 -99.200 -91.000 TYR 131 0.840 100.688 -96.163 23.434 -99.200 -91.000 TYR 136 0.840 98.013-102.238 41.415 -99.200 -91.000 PHE 162 1.000 106.685 -94.679 19.178 -99.200 -91.000 HIS 194 0.900 98.124 -93.290 37.982 -99.200 -91.000 PHE 218 1.000 91.281 -88.645 24.945 -99.200 -91.000 HIS 263 0.900 116.925 -83.962 37.189 -99.200 -91.000 TYR 266 0.840 109.973 -85.295 31.560 -99.200 -91.000 HIS 269 0.900 104.970 -94.151 39.218 -99.200 -91.000 PHE 288 1.000 88.603 -82.147 31.648 -99.200 -91.000 TYR 302 0.840 91.813 -76.217 51.309 -99.200 -91.000 TYR 307 0.840 98.349 -82.883 41.920 -99.200 -91.000 HIS 321 0.900 119.122 -64.340 33.166 -99.200 -91.000 TYR 336 0.840 101.304 -50.221 44.362 -99.200 -91.000 TRP 337 1.040 103.227 -58.345 46.817 -99.200 -91.000 TRP6 337 1.020 104.524 -60.248 46.258 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h4sA1 TYR 880 HA -0.15 0.15 0.06 -0.75 4.56 3.87 3h4sA1 TYR 880 HB2 -0.39 -0.06 -0.02 -0.04 3.06 2.56 3h4sA1 TYR 880 HB3 -0.58 0.03 -0.11 -0.04 2.98 2.28 3h4sA1 TYR 880 HD2 -0.41 -0.07 -0.27 -0.04 7.15 6.36 3h4sA1 TYR 880 HE2 -0.15 0.19 -0.10 -0.04 6.85 6.75 3h4sA1 MET 886 HA -0.08 -0.02 0.13 -0.75 4.52 3.79 3h4sA1 MET 886 HB2 -0.08 -0.03 0.03 -0.04 2.15 2.03 3h4sA1 MET 886 HB3 -0.07 -0.01 0.15 -0.04 2.03 2.06 3h4sA1 MET 886 HG2 -0.11 -0.00 0.03 -0.04 2.63 2.51 3h4sA1 MET 886 HG3 -0.13 -0.01 0.04 -0.04 2.56 2.42 3h4sA1 MET 886 HE3 -0.32 -0.01 -0.04 -0.04 2.10 1.69 3h4sA1 LYS 887 H -0.11 0.14 0.14 -0.55 8.42 8.04 3h4sA1 LYS 887 HA -0.16 0.16 0.83 -0.75 4.32 4.41 3h4sA1 LYS 887 HB2 -0.14 0.33 0.19 -0.04 1.87 2.20 3h4sA1 LYS 887 HB3 -0.31 -0.08 0.11 -0.04 1.79 1.46 3h4sA1 LYS 887 HG2 -0.05 -0.07 0.09 -0.04 1.46 1.39 3h4sA1 LYS 887 HG3 -0.03 0.06 -0.15 -0.04 1.46 1.30 3h4sA1 LYS 887 HD2 0.05 -0.06 -0.03 -0.04 1.69 1.61 3h4sA1 LYS 887 HD3 0.11 0.04 0.01 -0.04 1.68 1.80 3h4sA1 LYS 887 HE2 0.16 -0.01 -0.15 -0.04 2.99 2.94 3h4sA1 LYS 887 HE3 -0.00 0.02 -0.32 -0.04 2.99 2.65 3h4sA1 GLY 888 H -0.06 0.47 0.17 -0.55 8.43 8.46 3h4sA1 GLY 888 HA2 -0.02 0.09 0.32 -0.51 4.01 3.89 3h4sA1 GLY 888 HA3 -0.03 0.06 0.61 -0.51 4.01 4.15 3h4sA1 LYS 889 H -0.06 0.27 -0.02 -0.55 8.42 8.06 3h4sA1 LYS 889 HA -0.05 0.12 1.00 -0.75 4.32 4.64 3h4sA1 LYS 889 HB2 -0.07 0.17 -0.14 -0.04 1.87 1.80 3h4sA1 LYS 889 HB3 -0.06 -0.06 -0.08 -0.04 1.79 1.55 3h4sA1 LYS 889 HG2 -0.05 -0.02 -0.01 -0.04 1.46 1.34 3h4sA1 LYS 889 HG3 -0.05 0.14 -0.48 -0.04 1.46 1.03 3h4sA1 LYS 889 HD2 -0.07 -0.03 -0.10 -0.04 1.69 1.45 3h4sA1 LYS 889 HD3 -0.07 -0.05 -0.07 -0.04 1.68 1.45 3h4sA1 LYS 889 HE2 -0.06 -0.02 -0.05 -0.04 2.99 2.82 3h4sA1 LYS 889 HE3 -0.05 0.04 -0.05 -0.04 2.99 2.89 3h4sA1 ILE 890 H -0.05 0.74 0.29 -0.55 8.25 8.68 3h4sA1 ILE 890 HA -0.05 0.22 1.03 -0.75 4.18 4.63 3h4sA1 ILE 890 HB -0.06 0.03 0.29 -0.04 1.89 2.11 3h4sA1 ILE 890 HG12 -0.02 0.01 -0.12 -0.04 1.49 1.31 3h4sA1 ILE 890 HG13 -0.04 -0.06 -0.26 -0.04 1.21 0.81 3h4sA1 ILE 890 HG23 -0.07 -0.03 -0.14 -0.04 0.93 0.66 3h4sA1 ILE 890 HD13 -0.06 -0.00 -0.08 -0.04 0.88 0.70 3h4sA1 ARG 891 H -0.08 0.56 0.30 -0.55 8.46 8.69 3h4sA1 ARG 891 HA -0.06 0.06 0.65 -0.75 4.34 4.24 3h4sA1 ARG 891 HB2 -0.21 -0.03 0.14 -0.04 1.90 1.76 3h4sA1 ARG 891 HB3 -0.13 -0.07 0.09 -0.04 1.80 1.65 3h4sA1 ARG 891 HG2 -0.06 -0.01 -0.01 -0.04 1.67 1.54 3h4sA1 ARG 891 HG3 -0.06 0.15 0.06 -0.04 1.67 1.78 3h4sA1 ARG 891 HD2 -0.04 0.06 0.03 -0.04 3.22 3.23 3h4sA1 ARG 891 HD3 0.02 -0.03 0.01 -0.04 3.22 3.18 3h4sA1 VAL 892 H -0.01 0.13 0.29 -0.55 8.24 8.10 3h4sA1 VAL 892 HA -0.18 0.29 1.15 -0.75 4.13 4.64 3h4sA1 VAL 892 HB 0.13 -0.07 0.15 -0.04 2.12 2.28 3h4sA1 VAL 892 HG13 -0.26 -0.02 -0.21 -0.04 0.97 0.44 3h4sA1 VAL 892 HG23 -0.04 0.07 -0.22 -0.04 0.95 0.72 3h4sA1 TYR 893 H -0.22 0.86 0.43 -0.55 8.29 8.82 3h4sA1 TYR 893 HA -0.11 0.22 1.04 -0.75 4.56 4.96 3h4sA1 TYR 893 HB2 -0.72 -0.05 0.04 -0.04 3.06 2.29 3h4sA1 TYR 893 HB3 0.10 -0.00 -0.11 -0.04 2.98 2.92 3h4sA1 TYR 893 HD2 -0.10 0.04 -0.21 -0.04 7.15 6.85 3h4sA1 TYR 893 HE2 0.10 0.02 -0.27 -0.04 6.85 6.67 3h4sA1 CYS 894 H -0.00 0.73 0.36 -0.55 8.50 9.03 3h4sA1 CYS 894 HA -0.06 0.19 1.02 -0.75 4.58 4.98 3h4sA1 CYS 894 HB2 -0.47 0.02 -0.01 -0.04 2.97 2.46 3h4sA1 CYS 894 HB3 0.06 -0.03 0.19 -0.04 2.97 3.14 3h4sA1 ARG 895 H 0.18 0.57 0.17 -0.55 8.46 8.82 3h4sA1 ARG 895 HA 0.30 0.25 1.15 -0.75 4.34 5.29 3h4sA1 ARG 895 HB2 0.45 -0.03 -0.19 -0.04 1.90 2.09 3h4sA1 ARG 895 HB3 0.25 -0.08 -0.00 -0.04 1.80 1.93 3h4sA1 ARG 895 HG2 0.17 0.08 -0.40 -0.04 1.67 1.48 3h4sA1 ARG 895 HG3 0.23 0.01 -0.10 -0.04 1.67 1.78 3h4sA1 ARG 895 HD2 0.10 -0.04 -0.15 -0.04 3.22 3.09 3h4sA1 ARG 895 HD3 0.15 -0.04 -0.17 -0.04 3.22 3.12 3h4sA1 ILE 896 H 0.16 0.73 0.19 -0.55 8.25 8.78 3h4sA1 ILE 896 HA 0.08 0.24 0.89 -0.75 4.18 4.64 3h4sA1 ILE 896 HB 0.08 -0.19 0.12 -0.04 1.89 1.86 3h4sA1 ILE 896 HG12 0.07 0.02 -0.20 -0.04 1.49 1.34 3h4sA1 ILE 896 HG13 0.10 0.08 -0.16 -0.04 1.21 1.20 3h4sA1 ILE 896 HG23 0.05 0.03 -0.09 -0.04 0.93 0.89 3h4sA1 ILE 896 HD13 0.08 -0.03 -0.16 -0.04 0.88 0.73 3h4sA1 ARG 897 H 0.04 0.37 0.29 -0.55 8.46 8.61 3h4sA1 ARG 897 HA 0.01 0.17 0.70 -0.75 4.34 4.47 3h4sA1 ARG 897 HB2 -0.09 -0.01 0.07 -0.04 1.90 1.83 3h4sA1 ARG 897 HB3 -0.00 0.04 0.07 -0.04 1.80 1.87 3h4sA1 ARG 897 HG2 0.01 0.04 0.06 -0.04 1.67 1.73 3h4sA1 ARG 897 HG3 -0.01 0.00 -0.22 -0.04 1.67 1.40 3h4sA1 ARG 897 HD2 -0.07 0.01 -0.08 -0.04 3.22 3.04 3h4sA1 ARG 897 HD3 -0.04 -0.04 -0.24 -0.04 3.22 2.85 3h4sA1 PRO 898 HA 0.00 0.00 0.49 -0.51 4.44 4.42 3h4sA1 PRO 898 HB2 -0.02 0.05 0.06 -0.04 2.28 2.33 3h4sA1 PRO 898 HB3 -0.01 0.06 0.13 -0.04 2.02 2.16 3h4sA1 PRO 898 HG2 -0.08 -0.02 0.03 -0.04 2.03 1.92 3h4sA1 PRO 898 HG3 -0.05 0.08 0.09 -0.04 2.03 2.11 3h4sA1 PRO 898 HD2 -0.09 0.03 0.24 -0.04 3.68 3.82 3h4sA1 PRO 898 HD3 -0.01 0.36 0.26 -0.04 3.65 4.21 3h4sA1 LEU 899 H -0.00 0.09 0.11 -0.55 8.37 8.02 3h4sA1 LEU 899 HA -0.01 -0.03 0.45 -0.75 4.35 4.01 3h4sA1 LEU 899 HB2 -0.00 0.04 0.01 -0.04 1.64 1.64 3h4sA1 LEU 899 HB3 -0.00 -0.06 -0.10 -0.04 1.64 1.43 3h4sA1 LEU 899 HG 0.01 -0.00 0.01 -0.04 1.64 1.62 3h4sA1 LEU 899 HD13 0.01 0.04 -0.11 -0.04 0.93 0.82 3h4sA1 LEU 899 HD23 0.01 -0.02 -0.14 -0.04 0.89 0.70 3h4sA1 ASN 900 H -0.01 -0.01 0.16 -0.55 8.53 8.12 3h4sA1 ASN 900 HA -0.03 0.29 0.69 -0.75 4.76 4.96 3h4sA1 ASN 900 HB2 -0.03 -0.03 0.16 -0.04 2.88 2.94 3h4sA1 ASN 900 HB3 -0.03 0.18 0.09 -0.04 2.79 2.99 3h4sA1 ASN 900 HD21 -0.01 -0.01 0.04 -0.04 7.03 7.01 3h4sA1 ASN 900 HD22 -0.02 0.17 0.05 -0.04 7.74 7.90 3h4sA1 GLU 901 H -0.02 0.21 0.14 -0.55 8.60 8.38 3h4sA1 GLU 901 HA -0.01 0.12 0.32 -0.75 4.29 3.97 3h4sA1 GLU 901 HB2 -0.02 0.06 0.15 -0.04 2.09 2.24 3h4sA1 GLU 901 HB3 -0.02 -0.05 0.11 -0.04 1.99 1.99 3h4sA1 GLU 901 HG2 -0.01 0.04 0.01 -0.04 2.34 2.33 3h4sA1 GLU 901 HG3 -0.01 0.00 -0.13 -0.04 2.34 2.16 3h4sA1 LYS 902 H -0.01 0.05 -0.27 -0.55 8.42 7.63 3h4sA1 LYS 902 HA -0.01 0.15 0.46 -0.75 4.32 4.16 3h4sA1 LYS 902 HB2 -0.01 0.05 0.08 -0.04 1.87 1.95 3h4sA1 LYS 902 HB3 -0.01 -0.11 0.12 -0.04 1.79 1.76 3h4sA1 LYS 902 HG2 -0.00 0.03 -0.01 -0.04 1.46 1.44 3h4sA1 LYS 902 HG3 -0.00 -0.01 -0.19 -0.04 1.46 1.22 3h4sA1 LYS 902 HD2 -0.00 -0.01 0.05 -0.04 1.69 1.68 3h4sA1 LYS 902 HD3 -0.00 0.02 0.01 -0.04 1.68 1.66 3h4sA1 LYS 902 HE2 -0.00 -0.01 -0.06 -0.04 2.99 2.88 3h4sA1 LYS 902 HE3 -0.00 0.04 -0.02 -0.04 2.99 2.97 3h4sA1 GLU 903 H -0.00 0.06 -0.01 -0.55 8.60 8.10 3h4sA1 GLU 903 HA 0.00 0.05 0.34 -0.75 4.29 3.94 3h4sA1 GLU 903 HB2 -0.00 0.04 0.04 -0.04 2.09 2.13 3h4sA1 GLU 903 HB3 0.01 -0.03 0.08 -0.04 1.99 2.00 3h4sA1 GLU 903 HG2 0.00 0.02 0.04 -0.04 2.34 2.37 3h4sA1 GLU 903 HG3 -0.00 -0.06 0.12 -0.04 2.34 2.36 3h4sA1 SER 904 H -0.01 0.57 -0.50 -0.55 8.46 7.98 3h4sA1 SER 904 HA -0.00 0.04 0.42 -0.75 4.49 4.19 3h4sA1 SER 904 HB2 -0.01 0.01 -0.26 -0.04 3.95 3.66 3h4sA1 SER 904 HB3 -0.01 0.08 -0.04 -0.04 3.93 3.92 3h4sA1 SER 905 H -0.00 0.54 -0.02 -0.55 8.46 8.43 3h4sA1 SER 905 HA -0.00 0.02 0.43 -0.75 4.49 4.19 3h4sA1 SER 905 HB2 -0.00 -0.05 0.09 -0.04 3.95 3.94 3h4sA1 SER 905 HB3 -0.00 0.09 0.22 -0.04 3.93 4.19 3h4sA1 GLU 906 H -0.00 0.37 -0.20 -0.55 8.60 8.22 3h4sA1 GLU 906 HA 0.00 0.09 0.52 -0.75 4.29 4.15 3h4sA1 GLU 906 HB2 0.00 -0.03 0.06 -0.04 2.09 2.08 3h4sA1 GLU 906 HB3 0.00 -0.03 0.08 -0.04 1.99 1.99 3h4sA1 GLU 906 HG2 0.00 0.03 0.02 -0.04 2.34 2.35 3h4sA1 GLU 906 HG3 0.00 0.02 -0.02 -0.04 2.34 2.30 3h4sA1 ARG 907 H 0.00 0.37 -0.80 -0.55 8.46 7.48 3h4sA1 ARG 907 HA 0.00 0.05 0.33 -0.75 4.34 3.97 3h4sA1 ARG 907 HB2 0.00 0.03 -0.38 -0.04 1.90 1.50 3h4sA1 ARG 907 HB3 0.00 0.00 0.17 -0.04 1.80 1.93 3h4sA1 ARG 907 HG2 0.00 -0.06 0.06 -0.04 1.67 1.63 3h4sA1 ARG 907 HG3 0.00 -0.00 0.08 -0.04 1.67 1.71 3h4sA1 ARG 907 HD2 0.00 -0.03 -0.01 -0.04 3.22 3.15 3h4sA1 ARG 907 HD3 0.00 -0.06 0.02 -0.04 3.22 3.14 3h4sA1 GLU 908 H 0.01 0.41 -0.06 -0.55 8.60 8.40 3h4sA1 GLU 908 HA 0.01 0.09 0.36 -0.75 4.29 3.99 3h4sA1 GLU 908 HB2 0.01 -0.02 0.06 -0.04 2.09 2.11 3h4sA1 GLU 908 HB3 0.01 -0.17 0.10 -0.04 1.99 1.90 3h4sA1 GLU 908 HG2 0.01 0.08 0.04 -0.04 2.34 2.43 3h4sA1 GLU 908 HG3 0.01 0.11 0.03 -0.04 2.34 2.44 3h4sA1 LYS 909 H 0.01 0.04 0.21 -0.55 8.42 8.13 3h4sA1 LYS 909 HA 0.02 0.18 0.65 -0.75 4.32 4.41 3h4sA1 LYS 909 HB2 0.01 0.06 0.12 -0.04 1.87 2.02 3h4sA1 LYS 909 HB3 0.02 -0.09 0.10 -0.04 1.79 1.78 3h4sA1 LYS 909 HG2 0.03 0.13 -0.23 -0.04 1.46 1.35 3h4sA1 LYS 909 HG3 0.02 0.01 0.05 -0.04 1.46 1.50 3h4sA1 LYS 909 HD2 0.02 -0.02 0.00 -0.04 1.69 1.65 3h4sA1 LYS 909 HD3 0.03 -0.02 -0.07 -0.04 1.68 1.57 3h4sA1 LYS 909 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.95 3h4sA1 LYS 909 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 3h4sA1 GLN 910 H 0.02 0.18 0.16 -0.55 8.47 8.29 3h4sA1 GLN 910 HA 0.03 0.20 0.68 -0.75 4.36 4.52 3h4sA1 GLN 910 HB2 0.03 0.02 0.21 -0.04 2.15 2.36 3h4sA1 GLN 910 HB3 0.03 0.03 0.08 -0.04 2.02 2.12 3h4sA1 GLN 910 HG2 0.02 -0.05 -0.04 -0.04 2.40 2.29 3h4sA1 GLN 910 HG3 0.02 0.04 -0.03 -0.04 2.39 2.38 3h4sA1 GLN 910 HE21 0.02 0.01 0.01 -0.04 6.97 6.96 3h4sA1 GLN 910 HE22 0.01 0.03 0.00 -0.04 7.69 7.70 3h4sA1 MET 911 H 0.05 0.61 0.27 -0.55 8.47 8.85 3h4sA1 MET 911 HA 0.07 0.15 0.62 -0.75 4.52 4.60 3h4sA1 MET 911 HB2 0.07 -0.01 -0.00 -0.04 2.15 2.17 3h4sA1 MET 911 HB3 0.12 0.04 0.14 -0.04 2.03 2.29 3h4sA1 MET 911 HG2 0.05 0.04 -0.09 -0.04 2.63 2.60 3h4sA1 MET 911 HG3 0.08 -0.02 0.03 -0.04 2.56 2.61 3h4sA1 MET 911 HE3 0.06 0.02 0.00 -0.04 2.10 2.15 3h4sA1 LEU 912 H 0.06 0.02 -0.10 -0.55 8.37 7.81 3h4sA1 LEU 912 HA 0.13 0.38 0.98 -0.75 4.35 5.08 3h4sA1 LEU 912 HB2 0.06 -0.08 0.03 -0.04 1.64 1.61 3h4sA1 LEU 912 HB3 0.09 0.02 -0.13 -0.04 1.64 1.58 3h4sA1 LEU 912 HG 0.04 -0.11 -0.09 -0.04 1.64 1.44 3h4sA1 LEU 912 HD13 0.04 0.00 -0.24 -0.04 0.93 0.69 3h4sA1 LEU 912 HD23 0.01 0.04 -0.27 -0.04 0.89 0.64 3h4sA1 THR 913 H 0.10 0.90 0.40 -0.55 8.28 9.14 3h4sA1 THR 913 HA 0.05 0.11 0.92 -0.75 4.39 4.71 3h4sA1 THR 913 HB 0.05 0.04 -0.12 -0.04 4.32 4.25 3h4sA1 THR 913 HG23 0.06 0.02 0.00 -0.04 1.22 1.26 3h4sA1 THR 914 H 0.04 0.16 0.08 -0.55 8.28 8.01 3h4sA1 THR 914 HA 0.04 0.20 1.00 -0.75 4.39 4.88 3h4sA1 THR 914 HB -0.01 0.13 -0.08 -0.04 4.32 4.32 3h4sA1 THR 914 HG23 0.04 -0.02 -0.17 -0.04 1.22 1.03 3h4sA1 VAL 915 H 0.03 0.28 0.17 -0.55 8.24 8.17 3h4sA1 VAL 915 HA 0.00 0.01 0.35 -0.75 4.13 3.74 3h4sA1 VAL 915 HB 0.01 -0.08 0.14 -0.04 2.12 2.14 3h4sA1 VAL 915 HG13 -0.00 -0.01 -0.14 -0.04 0.97 0.78 3h4sA1 VAL 915 HG23 0.01 0.01 -0.04 -0.04 0.95 0.89 3h4sA1 ASP 916 H -0.03 0.19 0.14 -0.55 8.40 8.15 3h4sA1 ASP 916 HA -0.08 0.25 0.63 -0.75 4.63 4.67 3h4sA1 ASP 916 HB2 -0.17 -0.15 0.20 -0.04 2.71 2.54 3h4sA1 ASP 916 HB3 -0.05 0.13 -0.00 -0.04 2.70 2.74 3h4sA1 GLU 917 H -0.35 0.19 0.15 -0.55 8.60 8.04 3h4sA1 GLU 917 HA -0.31 0.11 0.22 -0.75 4.29 3.55 3h4sA1 GLU 917 HB2 -0.42 0.00 0.16 -0.04 2.09 1.79 3h4sA1 GLU 917 HB3 -1.16 0.00 0.12 -0.04 1.99 0.92 3h4sA1 GLU 917 HG2 -0.89 0.08 -0.10 -0.04 2.34 1.39 3h4sA1 GLU 917 HG3 -0.40 -0.01 0.18 -0.04 2.34 2.07 3h4sA1 PHE 918 H -0.27 -0.09 -0.55 -0.55 8.34 6.88 3h4sA1 PHE 918 HA -0.03 0.17 0.90 -0.75 4.62 4.90 3h4sA1 PHE 918 HB2 -0.04 -0.06 -0.06 -0.04 3.15 2.95 3h4sA1 PHE 918 HB3 -0.02 0.42 0.14 -0.04 3.06 3.55 3h4sA1 PHE 918 HD2 -0.05 0.04 -0.27 -0.04 7.28 6.96 3h4sA1 PHE 918 HE2 -0.05 0.04 0.01 -0.04 7.38 7.34 3h4sA1 PHE 918 HZ -0.04 -0.01 -0.00 -0.04 7.32 7.23 3h4sA1 THR 919 H 0.01 0.19 -0.00 -0.55 8.28 7.93 3h4sA1 THR 919 HA 0.05 0.47 1.32 -0.75 4.39 5.47 3h4sA1 THR 919 HB 0.02 -0.23 0.14 -0.04 4.32 4.22 3h4sA1 THR 919 HG23 0.01 0.04 -0.14 -0.04 1.22 1.09 3h4sA1 VAL 920 H 0.10 0.57 0.33 -0.55 8.24 8.70 3h4sA1 VAL 920 HA 0.10 0.14 0.96 -0.75 4.13 4.57 3h4sA1 VAL 920 HB 0.17 -0.02 -0.12 -0.04 2.12 2.11 3h4sA1 VAL 920 HG13 0.30 0.02 -0.03 -0.04 0.97 1.22 3h4sA1 VAL 920 HG23 0.15 -0.00 -0.22 -0.04 0.95 0.83 3h4sA1 GLU 921 H 0.11 0.84 0.42 -0.55 8.60 9.42 3h4sA1 GLU 921 HA 0.13 0.33 1.11 -0.75 4.29 5.10 3h4sA1 GLU 921 HB2 0.04 -0.08 -0.13 -0.04 2.09 1.88 3h4sA1 GLU 921 HB3 0.05 -0.01 0.09 -0.04 1.99 2.08 3h4sA1 GLU 921 HG2 0.01 -0.05 -0.13 -0.04 2.34 2.13 3h4sA1 GLU 921 HG3 -0.02 0.26 -0.02 -0.04 2.34 2.52 3h4sA1 HIS 922 H -0.05 0.58 0.33 -0.55 8.41 8.72 3h4sA1 HIS 922 HA 0.06 0.23 0.82 -0.75 4.63 4.99 3h4sA1 HIS 922 HB2 0.08 0.13 0.09 -0.04 3.26 3.52 3h4sA1 HIS 922 HB3 0.09 -0.10 -0.30 -0.04 3.20 2.85 3h4sA1 HIS 922 HD2 0.23 -0.01 -0.22 -0.04 6.97 6.92 3h4sA1 HIS 922 HE1 -1.26 -0.07 -0.07 -0.04 7.75 6.31 3h4sA1 PRO 923 HA 0.02 -0.01 0.52 -0.51 4.44 4.46 3h4sA1 PRO 923 HB2 0.06 0.13 0.02 -0.04 2.28 2.44 3h4sA1 PRO 923 HB3 0.04 -0.01 0.10 -0.04 2.02 2.11 3h4sA1 PRO 923 HG2 0.09 -0.01 0.06 -0.04 2.03 2.13 3h4sA1 PRO 923 HG3 0.08 0.04 0.12 -0.04 2.03 2.23 3h4sA1 PRO 923 HD2 0.27 0.02 0.24 -0.04 3.68 4.16 3h4sA1 PRO 923 HD3 0.19 0.49 0.39 -0.04 3.65 4.67 3h4sA1 TRP 924 H 0.13 0.14 0.11 -0.55 7.97 7.81 3h4sA1 TRP 924 HA -0.07 0.19 0.81 -0.75 4.62 4.80 3h4sA1 TRP 924 HB2 -0.32 0.09 -0.02 -0.04 3.23 2.95 3h4sA1 TRP 924 HB3 -0.12 -0.01 0.03 -0.04 3.23 3.08 3h4sA1 TRP 924 HD1 0.00 0.01 0.04 -0.04 7.22 7.23 3h4sA1 TRP 924 HE1 0.14 0.04 0.03 -0.04 10.20 10.36 3h4sA1 TRP 924 HE3 -0.10 0.18 0.10 -0.04 7.59 7.74 3h4sA1 TRP 924 HZ2 0.20 0.01 0.02 -0.04 7.44 7.63 3h4sA1 TRP 924 HZ3 0.03 -0.03 -0.19 -0.04 7.13 6.89 3h4sA1 TRP 924 HH2 0.17 -0.06 0.00 -0.04 7.19 7.26 3h4sA1 LYS 925 H -2.07 0.09 0.13 -0.55 8.42 6.01 3h4sA1 LYS 925 HA -0.44 0.06 0.38 -0.75 4.32 3.57 3h4sA1 LYS 925 HB2 -0.39 0.03 0.04 -0.04 1.87 1.50 3h4sA1 LYS 925 HB3 -1.04 -0.01 0.13 -0.04 1.79 0.84 3h4sA1 LYS 925 HG2 -1.10 -0.04 0.13 -0.04 1.46 0.41 3h4sA1 LYS 925 HG3 -0.21 -0.00 0.01 -0.04 1.46 1.22 3h4sA1 LYS 925 HD2 -0.14 0.02 -0.01 -0.04 1.69 1.52 3h4sA1 LYS 925 HD3 -0.24 0.00 0.03 -0.04 1.68 1.43 3h4sA1 LYS 925 HE2 0.49 0.01 0.02 -0.04 2.99 3.46 3h4sA1 LYS 925 HE3 0.12 -0.01 -0.00 -0.04 2.99 3.06 3h4sA1 ASP 926 H -0.07 -0.03 -0.14 -0.55 8.40 7.61 3h4sA1 ASP 926 HA -0.04 0.18 0.58 -0.75 4.63 4.60 3h4sA1 ASP 926 HB2 0.05 -0.04 0.02 -0.04 2.71 2.70 3h4sA1 ASP 926 HB3 0.02 0.05 0.08 -0.04 2.70 2.81 3h4sA1 ASP 927 H 0.01 0.15 0.03 -0.55 8.40 8.05 3h4sA1 ASP 927 HA 0.01 0.21 0.67 -0.75 4.63 4.76 3h4sA1 ASP 927 HB2 -0.00 0.02 0.06 -0.04 2.71 2.75 3h4sA1 ASP 927 HB3 0.01 0.00 0.18 -0.04 2.70 2.85 3h4sA1 LYS 928 H 0.05 0.24 -0.56 -0.55 8.42 7.59 3h4sA1 LYS 928 HA 0.01 0.20 0.85 -0.75 4.32 4.62 3h4sA1 LYS 928 HB2 0.03 0.04 -0.10 -0.04 1.87 1.81 3h4sA1 LYS 928 HB3 0.07 -0.10 -0.02 -0.04 1.79 1.69 3h4sA1 LYS 928 HG2 0.03 -0.03 -0.04 -0.04 1.46 1.38 3h4sA1 LYS 928 HG3 0.00 0.03 -0.18 -0.04 1.46 1.27 3h4sA1 LYS 928 HD2 -0.01 0.09 -0.14 -0.04 1.69 1.59 3h4sA1 LYS 928 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 3h4sA1 LYS 928 HE2 0.01 -0.04 -0.03 -0.04 2.99 2.88 3h4sA1 LYS 928 HE3 -0.02 0.04 -0.06 -0.04 2.99 2.91 3h4sA1 ARG 929 H -0.01 0.14 -0.06 -0.55 8.46 7.98 3h4sA1 ARG 929 HA -0.06 0.01 0.34 -0.75 4.34 3.88 3h4sA1 ARG 929 HB2 -0.02 -0.03 0.08 -0.04 1.90 1.90 3h4sA1 ARG 929 HB3 -0.04 0.02 -0.06 -0.04 1.80 1.68 3h4sA1 ARG 929 HG2 -0.02 0.01 -0.13 -0.04 1.67 1.49 3h4sA1 ARG 929 HG3 -0.02 -0.01 -0.13 -0.04 1.67 1.47 3h4sA1 ARG 929 HD2 -0.00 -0.01 -0.03 -0.04 3.22 3.13 3h4sA1 ARG 929 HD3 0.00 0.00 -0.07 -0.04 3.22 3.11 3h4sA1 LYS 930 H -0.28 0.40 0.34 -0.55 8.42 8.33 3h4sA1 LYS 930 HA -0.16 0.09 0.68 -0.75 4.32 4.17 3h4sA1 LYS 930 HB2 -0.86 -0.00 0.14 -0.04 1.87 1.11 3h4sA1 LYS 930 HB3 -0.18 0.01 0.04 -0.04 1.79 1.63 3h4sA1 LYS 930 HG2 -0.29 -0.01 0.08 -0.04 1.46 1.20 3h4sA1 LYS 930 HG3 -0.58 -0.08 0.01 -0.04 1.46 0.77 3h4sA1 LYS 930 HD2 -0.04 -0.02 0.02 -0.04 1.69 1.61 3h4sA1 LYS 930 HD3 -0.08 0.15 -0.12 -0.04 1.68 1.58 3h4sA1 LYS 930 HE2 0.10 -0.08 0.01 -0.04 2.99 2.98 3h4sA1 LYS 930 HE3 -0.00 -0.08 0.00 -0.04 2.99 2.87 3h4sA1 GLN 931 H -0.20 0.23 0.22 -0.55 8.47 8.18 3h4sA1 GLN 931 HA -0.03 0.24 1.07 -0.75 4.36 4.89 3h4sA1 GLN 931 HB2 -0.10 -0.01 0.06 -0.04 2.15 2.06 3h4sA1 GLN 931 HB3 -0.07 0.01 -0.11 -0.04 2.02 1.82 3h4sA1 GLN 931 HG2 -0.02 0.01 -0.06 -0.04 2.40 2.29 3h4sA1 GLN 931 HG3 -0.05 0.02 -0.27 -0.04 2.39 2.04 3h4sA1 GLN 931 HE21 -0.01 -0.02 -0.07 -0.04 6.97 6.83 3h4sA1 GLN 931 HE22 -0.00 -0.02 -0.10 -0.04 7.69 7.52 3h4sA1 HIS 932 H 0.06 0.60 0.33 -0.55 8.41 8.86 3h4sA1 HIS 932 HA -0.18 0.17 0.82 -0.75 4.63 4.69 3h4sA1 HIS 932 HB2 0.01 -0.05 0.07 -0.04 3.26 3.25 3h4sA1 HIS 932 HB3 -0.46 0.06 -0.02 -0.04 3.20 2.73 3h4sA1 HIS 932 HD2 0.24 0.06 -0.25 -0.04 6.97 6.98 3h4sA1 HIS 932 HE1 0.10 -0.01 -0.17 -0.04 7.75 7.63 3h4sA1 ILE 933 H -0.34 0.28 0.15 -0.55 8.25 7.80 3h4sA1 ILE 933 HA -0.12 0.33 1.20 -0.75 4.18 4.83 3h4sA1 ILE 933 HB -0.13 0.01 0.10 -0.04 1.89 1.83 3h4sA1 ILE 933 HG12 -0.04 0.01 -0.22 -0.04 1.49 1.19 3h4sA1 ILE 933 HG13 -0.11 -0.07 -0.36 -0.04 1.21 0.63 3h4sA1 ILE 933 HG23 -0.03 0.00 -0.15 -0.04 0.93 0.71 3h4sA1 ILE 933 HD13 -0.05 -0.00 -0.09 -0.04 0.88 0.69 3h4sA1 TYR 934 H 0.06 0.64 0.28 -0.55 8.29 8.72 3h4sA1 TYR 934 HA 0.02 0.20 0.85 -0.75 4.56 4.88 3h4sA1 TYR 934 HB2 0.07 -0.00 -0.03 -0.04 3.06 3.05 3h4sA1 TYR 934 HB3 0.07 0.16 0.14 -0.04 2.98 3.30 3h4sA1 TYR 934 HD2 0.04 0.05 -0.13 -0.04 7.15 7.07 3h4sA1 TYR 934 HE2 0.03 -0.00 -0.29 -0.04 6.85 6.55 3h4sA1 ASP 935 H 0.23 0.47 0.39 -0.55 8.40 8.93 3h4sA1 ASP 935 HA -0.04 0.09 0.62 -0.75 4.63 4.56 3h4sA1 ASP 935 HB2 0.26 0.06 0.17 -0.04 2.71 3.16 3h4sA1 ASP 935 HB3 0.14 0.00 0.15 -0.04 2.70 2.96 3h4sA1 ARG 936 H 0.22 0.18 0.02 -0.55 8.46 8.32 3h4sA1 ARG 936 HA 0.00 0.23 0.54 -0.75 4.34 4.36 3h4sA1 ARG 936 HB2 -0.39 0.18 -0.15 -0.04 1.90 1.49 3h4sA1 ARG 936 HB3 -1.04 -0.11 -0.04 -0.04 1.80 0.57 3h4sA1 ARG 936 HG2 -0.89 -0.03 -0.05 -0.04 1.67 0.65 3h4sA1 ARG 936 HG3 -1.71 -0.06 -0.26 -0.04 1.67 -0.40 3h4sA1 ARG 936 HD2 -0.34 0.18 0.26 -0.04 3.22 3.28 3h4sA1 ARG 936 HD3 -0.28 -0.03 0.09 -0.04 3.22 2.96 3h4sA1 VAL 937 H -0.29 0.64 0.27 -0.55 8.24 8.31 3h4sA1 VAL 937 HA -0.09 0.16 1.01 -0.75 4.13 4.46 3h4sA1 VAL 937 HB -0.04 0.05 -0.18 -0.04 2.12 1.90 3h4sA1 VAL 937 HG13 0.06 -0.03 -0.34 -0.04 0.97 0.61 3h4sA1 VAL 937 HG23 0.21 -0.03 -0.39 -0.04 0.95 0.70 3h4sA1 PHE 938 H 0.06 0.95 0.33 -0.55 8.34 9.13 3h4sA1 PHE 938 HA 0.01 0.11 0.94 -0.75 4.62 4.93 3h4sA1 PHE 938 HB2 0.09 -0.03 0.19 -0.04 3.15 3.36 3h4sA1 PHE 938 HB3 0.06 0.02 0.01 -0.04 3.06 3.11 3h4sA1 PHE 938 HD2 0.08 -0.02 -0.14 -0.04 7.28 7.15 3h4sA1 PHE 938 HE2 -0.08 0.01 -0.14 -0.04 7.38 7.14 3h4sA1 PHE 938 HZ -0.22 0.05 -0.07 -0.04 7.32 7.04 3h4sA1 ASP 939 H 0.12 0.13 0.12 -0.55 8.40 8.22 3h4sA1 ASP 939 HA 0.09 0.12 0.54 -0.75 4.63 4.62 3h4sA1 ASP 939 HB2 0.05 -0.01 0.13 -0.04 2.71 2.85 3h4sA1 ASP 939 HB3 0.05 0.09 0.07 -0.04 2.70 2.86 3h4sA1 MET 940 H 0.06 0.10 0.09 -0.55 8.47 8.18 3h4sA1 MET 940 HA 0.06 0.52 0.33 -0.75 4.52 4.68 3h4sA1 MET 940 HB2 0.02 -0.04 -0.01 -0.04 2.15 2.08 3h4sA1 MET 940 HB3 0.03 0.05 -0.26 -0.04 2.03 1.81 3h4sA1 MET 940 HG2 0.04 -0.03 0.03 -0.04 2.63 2.62 3h4sA1 MET 940 HG3 0.03 0.03 -0.18 -0.04 2.56 2.40 3h4sA1 MET 940 HE3 0.02 0.03 0.00 -0.04 2.10 2.11 3h4sA1 ARG 941 H 0.06 -0.06 -0.72 -0.55 8.46 7.18 3h4sA1 ARG 941 HA 0.04 0.18 0.71 -0.75 4.34 4.52 3h4sA1 ARG 941 HB2 0.05 -0.03 -0.04 -0.04 1.90 1.84 3h4sA1 ARG 941 HB3 0.04 0.00 0.05 -0.04 1.80 1.85 3h4sA1 ARG 941 HG2 0.03 0.04 -0.06 -0.04 1.67 1.64 3h4sA1 ARG 941 HG3 0.03 -0.11 -0.13 -0.04 1.67 1.43 3h4sA1 ARG 941 HD2 0.02 0.02 -0.02 -0.04 3.22 3.20 3h4sA1 ARG 941 HD3 0.02 0.01 -0.03 -0.04 3.22 3.18 3h4sA1 ALA 942 H 0.10 0.58 -0.05 -0.55 8.40 8.49 3h4sA1 ALA 942 HA 0.07 -0.05 0.39 -0.75 4.34 3.99 3h4sA1 ALA 942 HB3 0.11 -0.00 0.03 -0.04 1.41 1.50 3h4sA1 SER 943 H 0.02 0.03 0.20 -0.55 8.46 8.16 3h4sA1 SER 943 HA 0.04 0.28 0.72 -0.75 4.49 4.77 3h4sA1 SER 943 HB2 0.00 -0.02 0.16 -0.04 3.95 4.05 3h4sA1 SER 943 HB3 0.02 0.16 0.12 -0.04 3.93 4.19 3h4sA1 GLN 944 H -0.03 0.23 0.15 -0.55 8.47 8.28 3h4sA1 GLN 944 HA -0.12 0.10 0.30 -0.75 4.36 3.88 3h4sA1 GLN 944 HB2 -0.13 -0.09 0.09 -0.04 2.15 1.98 3h4sA1 GLN 944 HB3 -0.20 0.24 0.08 -0.04 2.02 2.10 3h4sA1 GLN 944 HG2 -0.12 -0.12 0.05 -0.04 2.40 2.17 3h4sA1 GLN 944 HG3 -0.33 0.09 -0.20 -0.04 2.39 1.91 3h4sA1 GLN 944 HE21 -1.21 0.50 0.06 -0.04 6.97 6.28 3h4sA1 GLN 944 HE22 -0.92 0.23 -0.17 -0.04 7.69 6.79 3h4sA1 ASP 945 H -0.04 0.06 -0.22 -0.55 8.40 7.66 3h4sA1 ASP 945 HA 0.04 0.10 0.36 -0.75 4.63 4.38 3h4sA1 ASP 945 HB2 -0.01 0.04 0.06 -0.04 2.71 2.76 3h4sA1 ASP 945 HB3 0.01 -0.03 0.01 -0.04 2.70 2.65 3h4sA1 ASP 946 H -0.02 0.11 -0.31 -0.55 8.40 7.62 3h4sA1 ASP 946 HA 0.03 0.06 0.35 -0.75 4.63 4.31 3h4sA1 ASP 946 HB2 -0.09 0.13 0.07 -0.04 2.71 2.78 3h4sA1 ASP 946 HB3 0.07 0.04 0.01 -0.04 2.70 2.78 3h4sA1 ILE 947 H -0.18 0.40 -0.29 -0.55 8.25 7.63 3h4sA1 ILE 947 HA -0.58 0.05 0.36 -0.75 4.18 3.26 3h4sA1 ILE 947 HB -0.12 0.14 0.10 -0.04 1.89 1.96 3h4sA1 ILE 947 HG12 -0.28 0.18 -0.13 -0.04 1.49 1.22 3h4sA1 ILE 947 HG13 -0.18 -0.01 -0.13 -0.04 1.21 0.85 3h4sA1 ILE 947 HG23 0.00 -0.01 -0.18 -0.04 0.93 0.70 3h4sA1 ILE 947 HD13 -0.93 -0.01 -0.17 -0.04 0.88 -0.27 3h4sA1 PHE 948 H 0.12 0.59 -0.02 -0.55 8.34 8.48 3h4sA1 PHE 948 HA 0.05 0.00 0.30 -0.75 4.62 4.21 3h4sA1 PHE 948 HB2 -0.06 0.08 0.02 -0.04 3.15 3.15 3h4sA1 PHE 948 HB3 -0.02 0.04 0.05 -0.04 3.06 3.08 3h4sA1 PHE 948 HD2 -0.00 0.02 -0.09 -0.04 7.28 7.17 3h4sA1 PHE 948 HE2 0.01 0.01 -0.10 -0.04 7.38 7.26 3h4sA1 PHE 948 HZ -0.00 0.01 -0.13 -0.04 7.32 7.16 3h4sA1 GLU 949 H 0.12 0.56 -0.32 -0.55 8.60 8.41 3h4sA1 GLU 949 HA 0.00 -0.03 0.37 -0.75 4.29 3.88 3h4sA1 GLU 949 HB2 0.07 0.21 0.20 -0.04 2.09 2.53 3h4sA1 GLU 949 HB3 0.08 0.05 -0.00 -0.04 1.99 2.08 3h4sA1 GLU 949 HG2 0.06 -0.06 -0.02 -0.04 2.34 2.28 3h4sA1 GLU 949 HG3 0.05 -0.02 -0.01 -0.04 2.34 2.32 3h4sA1 ASP 950 H 0.13 0.42 -0.26 -0.55 8.40 8.15 3h4sA1 ASP 950 HA 0.16 0.12 0.70 -0.75 4.63 4.85 3h4sA1 ASP 950 HB2 0.28 0.08 0.08 -0.04 2.71 3.12 3h4sA1 ASP 950 HB3 0.17 -0.01 0.10 -0.04 2.70 2.92 3h4sA1 THR 951 H 0.07 0.38 -0.31 -0.55 8.28 7.87 3h4sA1 THR 951 HA 0.20 0.20 0.88 -0.75 4.39 4.92 3h4sA1 THR 951 HB 0.48 0.03 -0.14 -0.04 4.32 4.65 3h4sA1 THR 951 HG23 0.13 0.03 -0.08 -0.04 1.22 1.26 3h4sA1 LYS 952 H -0.31 0.64 0.08 -0.55 8.42 8.29 3h4sA1 LYS 952 HA -0.64 -0.03 0.34 -0.75 4.32 3.23 3h4sA1 LYS 952 HB2 -1.25 0.10 0.04 -0.04 1.87 0.73 3h4sA1 LYS 952 HB3 -0.28 0.11 0.09 -0.04 1.79 1.66 3h4sA1 LYS 952 HG2 -0.15 -0.03 -0.24 -0.04 1.46 1.01 3h4sA1 LYS 952 HG3 -0.34 -0.06 0.00 -0.04 1.46 1.01 3h4sA1 LYS 952 HD2 0.05 -0.03 -0.06 -0.04 1.69 1.61 3h4sA1 LYS 952 HD3 0.02 -0.03 -0.07 -0.04 1.68 1.56 3h4sA1 LYS 952 HE2 -0.09 0.15 0.03 -0.04 2.99 3.04 3h4sA1 LYS 952 HE3 -0.02 -0.01 -0.05 -0.04 2.99 2.86 3h4sA1 TYR 953 H 0.14 0.21 -0.40 -0.55 8.29 7.69 3h4sA1 TYR 953 HA -0.07 0.01 0.33 -0.75 4.56 4.08 3h4sA1 TYR 953 HB2 -0.04 0.01 0.01 -0.04 3.06 3.00 3h4sA1 TYR 953 HB3 -0.04 0.03 0.01 -0.04 2.98 2.94 3h4sA1 TYR 953 HD2 -0.04 -0.03 -0.28 -0.04 7.15 6.75 3h4sA1 TYR 953 HE2 -0.04 0.11 -0.01 -0.04 6.85 6.87 3h4sA1 LEU 954 H -0.83 0.54 -0.37 -0.55 8.37 7.17 3h4sA1 LEU 954 HA -0.48 0.06 0.34 -0.75 4.35 3.51 3h4sA1 LEU 954 HB2 -0.39 0.12 0.04 -0.04 1.64 1.37 3h4sA1 LEU 954 HB3 -0.35 -0.04 -0.04 -0.04 1.64 1.16 3h4sA1 LEU 954 HG -1.53 -0.01 0.00 -0.04 1.64 0.06 3h4sA1 LEU 954 HD13 -0.28 -0.00 -0.05 -0.04 0.93 0.57 3h4sA1 LEU 954 HD23 -0.35 0.01 -0.06 -0.04 0.89 0.45 3h4sA1 VAL 955 H -0.18 0.46 -0.24 -0.55 8.24 7.73 3h4sA1 VAL 955 HA -0.08 0.03 0.41 -0.75 4.13 3.73 3h4sA1 VAL 955 HB -0.03 0.11 0.09 -0.04 2.12 2.24 3h4sA1 VAL 955 HG13 -0.01 -0.02 -0.16 -0.04 0.97 0.74 3h4sA1 VAL 955 HG23 0.08 -0.01 0.04 -0.04 0.95 1.03 3h4sA1 GLN 956 H -0.05 0.29 -0.16 -0.55 8.47 7.99 3h4sA1 GLN 956 HA -0.05 0.01 0.31 -0.75 4.36 3.88 3h4sA1 GLN 956 HB2 -0.01 -0.04 0.06 -0.04 2.15 2.12 3h4sA1 GLN 956 HB3 0.02 0.16 0.08 -0.04 2.02 2.23 3h4sA1 GLN 956 HG2 0.03 0.00 -0.05 -0.04 2.40 2.34 3h4sA1 GLN 956 HG3 0.03 0.03 -0.15 -0.04 2.39 2.25 3h4sA1 GLN 956 HE21 -0.06 0.00 -0.07 -0.04 6.97 6.80 3h4sA1 GLN 956 HE22 -0.02 0.01 -0.04 -0.04 7.69 7.60 3h4sA1 SER 957 H -0.05 0.31 -0.43 -0.55 8.46 7.75 3h4sA1 SER 957 HA 0.15 0.05 0.34 -0.75 4.49 4.27 3h4sA1 SER 957 HB2 -0.11 0.17 0.10 -0.04 3.95 4.07 3h4sA1 SER 957 HB3 -0.09 -0.02 -0.03 -0.04 3.93 3.75 3h4sA1 ALA 958 H -0.04 0.45 -0.18 -0.55 8.40 8.08 3h4sA1 ALA 958 HA 0.04 0.30 0.52 -0.75 4.34 4.44 3h4sA1 ALA 958 HB3 -0.07 -0.01 -0.01 -0.04 1.41 1.28 3h4sA1 VAL 959 H -0.05 0.46 -0.09 -0.55 8.24 8.01 3h4sA1 VAL 959 HA -0.06 0.02 0.27 -0.75 4.13 3.61 3h4sA1 VAL 959 HB -0.21 -0.05 -0.03 -0.04 2.12 1.79 3h4sA1 VAL 959 HG13 -0.19 0.04 -0.01 -0.04 0.97 0.76 3h4sA1 VAL 959 HG23 -0.09 0.04 -0.09 -0.04 0.95 0.76 3h4sA1 ASP 960 H 0.04 0.35 -0.56 -0.55 8.40 7.68 3h4sA1 ASP 960 HA 0.00 -0.00 0.38 -0.75 4.63 4.25 3h4sA1 ASP 960 HB2 0.20 0.12 0.13 -0.04 2.71 3.12 3h4sA1 ASP 960 HB3 0.15 -0.11 0.04 -0.04 2.70 2.75 3h4sA1 GLY 961 H 0.07 0.53 -0.53 -0.55 8.43 7.95 3h4sA1 GLY 961 HA2 0.05 -0.12 -0.06 -0.51 4.01 3.37 3h4sA1 GLY 961 HA3 0.03 0.16 0.88 -0.51 4.01 4.57 3h4sA1 TYR 962 H 0.20 0.42 0.06 -0.55 8.29 8.42 3h4sA1 TYR 962 HA -0.02 0.10 0.63 -0.75 4.56 4.52 3h4sA1 TYR 962 HB2 -0.07 0.12 -0.12 -0.04 3.06 2.95 3h4sA1 TYR 962 HB3 -0.14 -0.01 -0.08 -0.04 2.98 2.71 3h4sA1 TYR 962 HD2 -0.28 0.03 0.02 -0.04 7.15 6.88 3h4sA1 TYR 962 HE2 -0.29 -0.01 0.04 -0.04 6.85 6.54 3h4sA1 ASN 963 H 0.11 0.16 0.19 -0.55 8.53 8.44 3h4sA1 ASN 963 HA 0.00 -0.06 0.89 -0.75 4.76 4.83 3h4sA1 ASN 963 HB2 0.04 -0.01 0.25 -0.04 2.88 3.12 3h4sA1 ASN 963 HB3 -0.01 -0.01 0.08 -0.04 2.79 2.82 3h4sA1 ASN 963 HD21 -0.03 -0.14 -0.13 -0.04 7.03 6.69 3h4sA1 ASN 963 HD22 -0.03 -0.03 -0.44 -0.04 7.74 7.20 3h4sA1 VAL 964 H -0.09 0.86 0.48 -0.55 8.24 8.95 3h4sA1 VAL 964 HA -0.12 0.37 1.20 -0.75 4.13 4.84 3h4sA1 VAL 964 HB -0.17 -0.00 0.26 -0.04 2.12 2.17 3h4sA1 VAL 964 HG13 -0.27 -0.02 -0.13 -0.04 0.97 0.52 3h4sA1 VAL 964 HG23 -0.12 0.03 -0.19 -0.04 0.95 0.63 3h4sA1 CYS 965 H -0.14 0.67 0.47 -0.55 8.50 8.94 3h4sA1 CYS 965 HA -0.34 0.16 1.01 -0.75 4.58 4.65 3h4sA1 CYS 965 HB2 -0.16 -0.02 -0.10 -0.04 2.97 2.64 3h4sA1 CYS 965 HB3 -0.08 0.10 0.13 -0.04 2.97 3.08 3h4sA1 ILE 966 H -0.44 0.45 0.26 -0.55 8.25 7.98 3h4sA1 ILE 966 HA -0.04 0.40 1.17 -0.75 4.18 4.96 3h4sA1 ILE 966 HB -0.25 -0.04 0.23 -0.04 1.89 1.79 3h4sA1 ILE 966 HG12 -0.09 0.05 -0.03 -0.04 1.49 1.38 3h4sA1 ILE 966 HG13 -0.30 -0.06 -0.38 -0.04 1.21 0.43 3h4sA1 ILE 966 HG23 0.28 -0.02 -0.14 -0.04 0.93 1.02 3h4sA1 ILE 966 HD13 -0.18 -0.01 -0.08 -0.04 0.88 0.57 3h4sA1 PHE 967 H 0.30 0.64 0.46 -0.55 8.34 9.19 3h4sA1 PHE 967 HA 0.10 0.23 1.02 -0.75 4.62 5.21 3h4sA1 PHE 967 HB2 0.09 -0.03 0.09 -0.04 3.15 3.26 3h4sA1 PHE 967 HB3 0.12 -0.04 -0.00 -0.04 3.06 3.10 3h4sA1 PHE 967 HD2 0.02 0.05 -0.08 -0.04 7.28 7.23 3h4sA1 PHE 967 HE2 -0.01 0.04 -0.13 -0.04 7.38 7.23 3h4sA1 PHE 967 HZ 0.00 0.04 -0.14 -0.04 7.32 7.18 3h4sA1 ALA 968 H 0.30 0.35 0.35 -0.55 8.40 8.86 3h4sA1 ALA 968 HA 0.31 0.15 0.94 -0.75 4.34 4.99 3h4sA1 ALA 968 HB3 0.13 -0.05 0.14 -0.04 1.41 1.59 3h4sA1 TYR 969 H 0.29 0.80 0.38 -0.55 8.29 9.21 3h4sA1 TYR 969 HA 0.04 0.16 0.92 -0.75 4.56 4.93 3h4sA1 TYR 969 HB2 0.04 -0.01 -0.07 -0.04 3.06 2.98 3h4sA1 TYR 969 HB3 0.04 0.08 0.12 -0.04 2.98 3.18 3h4sA1 TYR 969 HD2 -0.13 -0.01 -0.18 -0.04 7.15 6.78 3h4sA1 TYR 969 HE2 -0.55 -0.03 -0.03 -0.04 6.85 6.20 3h4sA1 GLY 970 H -0.62 0.25 0.17 -0.55 8.43 7.68 3h4sA1 GLY 970 HA2 -0.06 0.02 0.39 -0.51 4.01 3.85 3h4sA1 GLY 970 HA3 0.00 0.32 0.72 -0.51 4.01 4.54 3h4sA1 GLN 971 H -0.04 0.19 0.15 -0.55 8.47 8.23 3h4sA1 GLN 971 HA -0.10 -0.22 0.57 -0.75 4.36 3.86 3h4sA1 GLN 971 HB2 -0.02 0.04 0.17 -0.04 2.15 2.29 3h4sA1 GLN 971 HB3 -0.02 0.02 0.14 -0.04 2.02 2.12 3h4sA1 GLN 971 HG2 -0.00 -0.00 0.06 -0.04 2.40 2.42 3h4sA1 GLN 971 HG3 -0.01 0.05 -0.27 -0.04 2.39 2.12 3h4sA1 GLN 971 HE21 0.02 0.01 0.06 -0.04 6.97 7.01 3h4sA1 GLN 971 HE22 0.00 -0.02 0.07 -0.04 7.69 7.70 3h4sA1 THR 972 H -0.04 0.08 0.26 -0.55 8.28 8.04 3h4sA1 THR 972 HA -0.02 0.06 0.53 -0.75 4.39 4.20 3h4sA1 THR 972 HB -0.02 -0.00 0.18 -0.04 4.32 4.44 3h4sA1 THR 972 HG23 -0.01 0.02 -0.00 -0.04 1.22 1.19 3h4sA1 GLY 973 H 0.00 0.10 0.21 -0.55 8.43 8.19 3h4sA1 GLY 973 HA2 -0.00 0.01 0.36 -0.51 4.01 3.86 3h4sA1 GLY 973 HA3 -0.01 0.18 0.64 -0.51 4.01 4.32 3h4sA1 SER 974 H 0.00 0.51 -0.27 -0.55 8.46 8.16 3h4sA1 SER 974 HA 0.01 0.10 0.32 -0.75 4.49 4.17 3h4sA1 SER 974 HB2 0.03 -0.01 -0.50 -0.04 3.95 3.43 3h4sA1 SER 974 HB3 0.01 -0.10 -0.09 -0.04 3.93 3.71 3h4sA1 GLY 975 H 0.03 -0.13 -0.21 -0.55 8.43 7.58 3h4sA1 GLY 975 HA2 0.07 -0.02 0.14 -0.51 4.01 3.69 3h4sA1 GLY 975 HA3 0.07 0.37 0.85 -0.51 4.01 4.78 3h4sA1 LYS 976 H 0.06 0.02 0.00 -0.55 8.42 7.95 3h4sA1 LYS 976 HA 0.09 0.16 0.36 -0.75 4.32 4.18 3h4sA1 LYS 976 HB2 0.06 -0.08 0.09 -0.04 1.87 1.90 3h4sA1 LYS 976 HB3 0.09 0.10 -0.02 -0.04 1.79 1.92 3h4sA1 LYS 976 HG2 0.09 -0.03 -0.39 -0.04 1.46 1.10 3h4sA1 LYS 976 HG3 0.04 -0.10 -0.23 -0.04 1.46 1.13 3h4sA1 LYS 976 HD2 0.06 0.26 -0.11 -0.04 1.69 1.86 3h4sA1 LYS 976 HD3 -0.05 -0.09 -0.22 -0.04 1.68 1.28 3h4sA1 LYS 976 HE2 0.03 0.00 -0.04 -0.04 2.99 2.94 3h4sA1 LYS 976 HE3 -0.03 0.14 -0.36 -0.04 2.99 2.70 3h4sA1 THR 977 H 0.09 0.09 -0.02 -0.55 8.28 7.90 3h4sA1 THR 977 HA 0.17 0.11 0.43 -0.75 4.39 4.35 3h4sA1 THR 977 HB 0.10 -0.06 0.05 -0.04 4.32 4.37 3h4sA1 THR 977 HG23 0.09 0.03 -0.06 -0.04 1.22 1.24 3h4sA1 PHE 978 H 0.23 0.03 -0.42 -0.55 8.34 7.63 3h4sA1 PHE 978 HA 0.06 0.02 0.43 -0.75 4.62 4.38 3h4sA1 PHE 978 HB2 0.05 -0.06 0.01 -0.04 3.15 3.11 3h4sA1 PHE 978 HB3 0.02 0.09 -0.02 -0.04 3.06 3.11 3h4sA1 PHE 978 HD2 0.08 0.00 -0.13 -0.04 7.28 7.20 3h4sA1 PHE 978 HE2 0.07 0.01 -0.05 -0.04 7.38 7.37 3h4sA1 PHE 978 HZ -0.02 -0.01 -0.01 -0.04 7.32 7.25 3h4sA1 THR 979 H 0.08 0.30 -0.43 -0.55 8.28 7.69 3h4sA1 THR 979 HA -0.19 0.12 0.53 -0.75 4.39 4.09 3h4sA1 THR 979 HB -0.10 0.09 0.15 -0.04 4.32 4.41 3h4sA1 THR 979 HG23 -0.64 -0.02 -0.15 -0.04 1.22 0.38 3h4sA1 ILE 980 H -0.06 0.39 0.01 -0.55 8.25 8.04 3h4sA1 ILE 980 HA -0.25 0.10 0.59 -0.75 4.18 3.86 3h4sA1 ILE 980 HB -0.03 -0.01 0.12 -0.04 1.89 1.93 3h4sA1 ILE 980 HG12 -0.05 0.03 -0.11 -0.04 1.49 1.31 3h4sA1 ILE 980 HG13 -0.07 0.02 -0.05 -0.04 1.21 1.08 3h4sA1 ILE 980 HG23 -0.71 0.00 -0.20 -0.04 0.93 -0.02 3h4sA1 ILE 980 HD13 0.08 -0.02 -0.22 -0.04 0.88 0.68 3h4sA1 TYR 981 H 0.06 0.42 0.13 -0.55 8.29 8.35 3h4sA1 TYR 981 HA -0.19 0.04 0.84 -0.75 4.56 4.50 3h4sA1 TYR 981 HB2 -0.06 0.10 0.17 -0.04 3.06 3.23 3h4sA1 TYR 981 HB3 -0.09 0.01 0.02 -0.04 2.98 2.88 3h4sA1 TYR 981 HD2 -0.08 -0.01 0.03 -0.04 7.15 7.06 3h4sA1 TYR 981 HE2 -0.05 0.01 -0.05 -0.04 6.85 6.71 3h4sA1 GLY 982 H 0.02 0.49 0.25 -0.55 8.43 8.65 3h4sA1 GLY 982 HA2 -0.17 -0.08 0.39 -0.51 4.01 3.64 3h4sA1 GLY 982 HA3 -0.36 0.20 0.49 -0.51 4.01 3.83 3h4sA1 HIS 983 H -0.40 0.49 0.04 -0.55 8.41 8.00 3h4sA1 HIS 983 HA -0.03 0.21 0.51 -0.75 4.63 4.57 3h4sA1 HIS 983 HB2 -0.00 -0.12 0.09 -0.04 3.26 3.19 3h4sA1 HIS 983 HB3 0.02 0.15 -0.14 -0.04 3.20 3.18 3h4sA1 HIS 983 HD2 0.02 -0.14 -0.11 -0.04 6.97 6.69 3h4sA1 HIS 983 HE1 0.41 0.03 -0.05 -0.04 7.75 8.10 3h4sA1 GLU 984 H 0.10 0.18 0.07 -0.55 8.60 8.40 3h4sA1 GLU 984 HA -0.04 0.09 0.31 -0.75 4.29 3.90 3h4sA1 GLU 984 HB2 0.07 -0.06 0.10 -0.04 2.09 2.16 3h4sA1 GLU 984 HB3 0.01 0.06 -0.02 -0.04 1.99 1.99 3h4sA1 GLU 984 HG2 -0.01 0.04 0.03 -0.04 2.34 2.36 3h4sA1 GLU 984 HG3 0.02 -0.02 0.08 -0.04 2.34 2.38 3h4sA1 SER 985 H 0.11 0.04 -0.17 -0.55 8.46 7.89 3h4sA1 SER 985 HA -0.04 0.18 0.70 -0.75 4.49 4.58 3h4sA1 SER 985 HB2 0.03 0.03 0.12 -0.04 3.95 4.08 3h4sA1 SER 985 HB3 0.05 -0.02 0.05 -0.04 3.93 3.97 3h4sA1 ASN 986 H -0.43 0.33 -0.41 -0.55 8.53 7.47 3h4sA1 ASN 986 HA -0.20 0.14 0.63 -0.75 4.76 4.58 3h4sA1 ASN 986 HB2 -0.34 -0.10 -0.17 -0.04 2.88 2.23 3h4sA1 ASN 986 HB3 -0.45 -0.06 0.19 -0.04 2.79 2.44 3h4sA1 ASN 986 HD21 0.12 -0.01 0.02 -0.04 7.03 7.12 3h4sA1 ASN 986 HD22 0.16 -0.05 -0.04 -0.04 7.74 7.77 3h4sA1 PRO 987 HA -0.24 0.04 0.42 -0.51 4.44 4.15 3h4sA1 PRO 987 HB2 -0.21 -0.02 -0.00 -0.04 2.28 2.01 3h4sA1 PRO 987 HB3 -0.19 -0.03 -0.01 -0.04 2.02 1.75 3h4sA1 PRO 987 HG2 -0.14 -0.00 -0.00 -0.04 2.03 1.85 3h4sA1 PRO 987 HG3 -0.14 0.08 -0.01 -0.04 2.03 1.92 3h4sA1 PRO 987 HD2 -0.16 0.04 0.04 -0.04 3.68 3.56 3h4sA1 PRO 987 HD3 -0.16 0.15 -0.28 -0.04 3.65 3.31 3h4sA1 GLY 988 H -0.25 0.39 0.02 -0.55 8.43 8.04 3h4sA1 GLY 988 HA2 -0.33 0.15 0.57 -0.51 4.01 3.89 3h4sA1 GLY 988 HA3 -0.30 -0.02 -0.25 -0.51 4.01 2.93 3h4sA1 LEU 989 H -0.24 0.59 0.13 -0.55 8.37 8.30 3h4sA1 LEU 989 HA -0.05 -0.00 0.37 -0.75 4.35 3.91 3h4sA1 LEU 989 HB2 -0.15 0.04 0.22 -0.04 1.64 1.72 3h4sA1 LEU 989 HB3 0.15 -0.05 -0.03 -0.04 1.64 1.67 3h4sA1 LEU 989 HG -0.20 0.24 0.08 -0.04 1.64 1.72 3h4sA1 LEU 989 HD13 -0.24 -0.02 -0.13 -0.04 0.93 0.50 3h4sA1 LEU 989 HD23 0.19 -0.02 -0.16 -0.04 0.89 0.85 3h4sA1 THR 990 H -0.49 0.86 0.17 -0.55 8.28 8.27 3h4sA1 THR 990 HA -0.85 0.04 0.40 -0.75 4.39 3.23 3h4sA1 THR 990 HB -0.50 0.04 0.10 -0.04 4.32 3.92 3h4sA1 THR 990 HG23 -0.53 -0.02 -0.13 -0.04 1.22 0.50 3h4sA1 PRO 991 HA -0.15 0.03 0.42 -0.51 4.44 4.23 3h4sA1 PRO 991 HB2 -0.17 0.03 -0.07 -0.04 2.28 2.03 3h4sA1 PRO 991 HB3 -0.13 0.02 0.03 -0.04 2.02 1.90 3h4sA1 PRO 991 HG2 -0.24 0.20 -0.09 -0.04 2.03 1.86 3h4sA1 PRO 991 HG3 -0.17 0.06 0.02 -0.04 2.03 1.90 3h4sA1 PRO 991 HD2 -0.29 0.06 -0.22 -0.04 3.68 3.19 3h4sA1 PRO 991 HD3 -0.19 0.12 0.09 -0.04 3.65 3.63 3h4sA1 ARG 992 H -0.35 0.41 -0.46 -0.55 8.46 7.51 3h4sA1 ARG 992 HA -0.39 0.03 0.43 -0.75 4.34 3.65 3h4sA1 ARG 992 HB2 -1.01 0.15 0.06 -0.04 1.90 1.06 3h4sA1 ARG 992 HB3 -1.77 -0.07 -0.02 -0.04 1.80 -0.11 3h4sA1 ARG 992 HG2 -0.42 -0.08 -0.08 -0.04 1.67 1.05 3h4sA1 ARG 992 HG3 -0.37 0.04 -0.13 -0.04 1.67 1.17 3h4sA1 ARG 992 HD2 -0.34 0.08 -0.24 -0.04 3.22 2.68 3h4sA1 ARG 992 HD3 -0.44 -0.12 -0.12 -0.04 3.22 2.51 3h4sA1 ALA 993 H -0.20 0.56 -0.14 -0.55 8.40 8.07 3h4sA1 ALA 993 HA 0.34 -0.01 0.37 -0.75 4.34 4.29 3h4sA1 ALA 993 HB3 0.21 0.03 0.08 -0.04 1.41 1.70 3h4sA1 THR 994 H -0.08 0.56 -0.23 -0.55 8.28 7.98 3h4sA1 THR 994 HA 0.08 0.02 0.33 -0.75 4.39 4.07 3h4sA1 THR 994 HB 0.10 -0.10 -0.02 -0.04 4.32 4.25 3h4sA1 THR 994 HG23 -0.04 0.10 -0.05 -0.04 1.22 1.18 3h4sA1 LYS 995 H -0.05 0.41 -0.29 -0.55 8.42 7.95 3h4sA1 LYS 995 HA 0.07 -0.02 0.42 -0.75 4.32 4.03 3h4sA1 LYS 995 HB2 -0.08 0.16 0.16 -0.04 1.87 2.07 3h4sA1 LYS 995 HB3 -0.01 -0.03 -0.05 -0.04 1.79 1.66 3h4sA1 LYS 995 HG2 -0.04 -0.07 0.01 -0.04 1.46 1.32 3h4sA1 LYS 995 HG3 -0.07 0.07 0.04 -0.04 1.46 1.46 3h4sA1 LYS 995 HD2 -0.11 0.04 -0.01 -0.04 1.69 1.56 3h4sA1 LYS 995 HD3 -0.06 -0.02 -0.02 -0.04 1.68 1.54 3h4sA1 LYS 995 HE2 -0.06 -0.04 -0.03 -0.04 2.99 2.82 3h4sA1 LYS 995 HE3 -0.08 0.00 -0.03 -0.04 2.99 2.83 3h4sA1 GLU 996 H 0.05 0.61 -0.08 -0.55 8.60 8.63 3h4sA1 GLU 996 HA 0.09 -0.01 0.33 -0.75 4.29 3.95 3h4sA1 GLU 996 HB2 0.38 0.02 0.09 -0.04 2.09 2.55 3h4sA1 GLU 996 HB3 0.24 0.13 0.16 -0.04 1.99 2.48 3h4sA1 GLU 996 HG2 0.12 0.03 -0.02 -0.04 2.34 2.43 3h4sA1 GLU 996 HG3 0.06 -0.03 -0.26 -0.04 2.34 2.08 3h4sA1 LEU 997 H 0.05 0.64 -0.29 -0.55 8.37 8.23 3h4sA1 LEU 997 HA -0.11 0.02 0.36 -0.75 4.35 3.87 3h4sA1 LEU 997 HB2 -0.05 0.06 0.06 -0.04 1.64 1.67 3h4sA1 LEU 997 HB3 -0.04 0.13 0.15 -0.04 1.64 1.84 3h4sA1 LEU 997 HG -0.56 -0.05 -0.36 -0.04 1.64 0.63 3h4sA1 LEU 997 HD13 -0.24 -0.00 -0.05 -0.04 0.93 0.60 3h4sA1 LEU 997 HD23 -0.19 -0.01 -0.09 -0.04 0.89 0.56 3h4sA1 PHE 998 H 0.16 0.54 -0.05 -0.55 8.34 8.44 3h4sA1 PHE 998 HA -0.07 0.02 0.48 -0.75 4.62 4.29 3h4sA1 PHE 998 HB2 -0.03 0.15 0.16 -0.04 3.15 3.39 3h4sA1 PHE 998 HB3 -0.02 -0.05 0.05 -0.04 3.06 3.00 3h4sA1 PHE 998 HD2 -0.02 0.22 0.03 -0.04 7.28 7.46 3h4sA1 PHE 998 HE2 -0.01 0.07 -0.26 -0.04 7.38 7.14 3h4sA1 PHE 998 HZ -0.01 -0.04 -0.42 -0.04 7.32 6.82 3h4sA1 ASN 999 H 0.07 0.49 -0.40 -0.55 8.53 8.14 3h4sA1 ASN 999 HA 0.06 0.02 0.53 -0.75 4.76 4.61 3h4sA1 ASN 999 HB2 0.04 0.20 0.14 -0.04 2.88 3.22 3h4sA1 ASN 999 HB3 0.04 -0.05 -0.03 -0.04 2.79 2.71 3h4sA1 ASN 999 HD21 0.03 -0.13 -0.12 -0.04 7.03 6.77 3h4sA1 ASN 999 HD22 0.06 0.63 -0.37 -0.04 7.74 8.02 3h4sA1 ILE 1000 H -0.06 0.43 -0.20 -0.55 8.25 7.87 3h4sA1 ILE 1000 HA -0.03 0.04 0.53 -0.75 4.18 3.97 3h4sA1 ILE 1000 HB -0.19 0.15 0.16 -0.04 1.89 1.97 3h4sA1 ILE 1000 HG12 -0.03 -0.05 -0.02 -0.04 1.49 1.35 3h4sA1 ILE 1000 HG13 -0.03 0.29 0.06 -0.04 1.21 1.49 3h4sA1 ILE 1000 HG23 -0.15 -0.01 -0.13 -0.04 0.93 0.60 3h4sA1 ILE 1000 HD13 -0.05 -0.02 -0.15 -0.04 0.88 0.61 3h4sA1 LEU 1001 H -0.25 0.53 -0.01 -0.55 8.37 8.10 3h4sA1 LEU 1001 HA -0.53 0.05 0.23 -0.75 4.35 3.34 3h4sA1 LEU 1001 HB2 -0.17 0.02 0.06 -0.04 1.64 1.51 3h4sA1 LEU 1001 HB3 -0.17 -0.01 -0.01 -0.04 1.64 1.41 3h4sA1 LEU 1001 HG -0.54 0.27 -0.02 -0.04 1.64 1.31 3h4sA1 LEU 1001 HD13 -0.52 -0.03 -0.12 -0.04 0.93 0.23 3h4sA1 LEU 1001 HD23 -1.43 -0.01 -0.10 -0.04 0.89 -0.69 3h4sA1 LYS 1002 H 0.01 0.34 -0.48 -0.55 8.42 7.73 3h4sA1 LYS 1002 HA 0.10 0.03 0.45 -0.75 4.32 4.14 3h4sA1 LYS 1002 HB2 0.09 -0.04 0.11 -0.04 1.87 1.99 3h4sA1 LYS 1002 HB3 0.06 0.10 0.17 -0.04 1.79 2.09 3h4sA1 LYS 1002 HG2 0.06 0.01 -0.30 -0.04 1.46 1.19 3h4sA1 LYS 1002 HG3 0.06 -0.06 0.01 -0.04 1.46 1.42 3h4sA1 LYS 1002 HD2 0.04 -0.05 -0.04 -0.04 1.69 1.60 3h4sA1 LYS 1002 HD3 0.05 -0.05 0.00 -0.04 1.68 1.65 3h4sA1 LYS 1002 HE2 0.05 0.22 0.13 -0.04 2.99 3.35 3h4sA1 LYS 1002 HE3 0.04 -0.03 -0.08 -0.04 2.99 2.89 3h4sA1 ARG 1003 H 0.04 0.45 -0.18 -0.55 8.46 8.23 3h4sA1 ARG 1003 HA 0.06 -0.01 0.47 -0.75 4.34 4.11 3h4sA1 ARG 1003 HB2 0.04 0.15 0.22 -0.04 1.90 2.26 3h4sA1 ARG 1003 HB3 0.05 0.07 0.16 -0.04 1.80 2.04 3h4sA1 ARG 1003 HG2 0.06 -0.03 0.04 -0.04 1.67 1.69 3h4sA1 ARG 1003 HG3 0.04 -0.05 0.04 -0.04 1.67 1.67 3h4sA1 ARG 1003 HD2 0.06 -0.02 -0.11 -0.04 3.22 3.12 3h4sA1 ARG 1003 HD3 0.04 -0.04 -0.03 -0.04 3.22 3.15 3h4sA1 ASP 1004 H 0.13 0.58 -0.21 -0.55 8.40 8.35 3h4sA1 ASP 1004 HA 0.19 0.14 0.86 -0.75 4.63 5.06 3h4sA1 ASP 1004 HB2 0.33 0.08 -0.00 -0.04 2.71 3.08 3h4sA1 ASP 1004 HB3 0.45 -0.09 0.12 -0.04 2.70 3.14 3h4sA1 SER 1005 H 0.17 0.37 -0.43 -0.55 8.46 8.02 3h4sA1 SER 1005 HA 0.27 0.13 0.50 -0.75 4.49 4.63 3h4sA1 SER 1005 HB2 0.13 -0.09 0.16 -0.04 3.95 4.11 3h4sA1 SER 1005 HB3 0.17 0.18 0.25 -0.04 3.93 4.50 3h4sA1 LYS 1006 H 0.10 0.13 -0.38 -0.55 8.42 7.72 3h4sA1 LYS 1006 HA 0.03 0.16 0.67 -0.75 4.32 4.42 3h4sA1 LYS 1006 HB2 0.05 0.03 0.06 -0.04 1.87 1.96 3h4sA1 LYS 1006 HB3 0.02 -0.01 0.06 -0.04 1.79 1.81 3h4sA1 LYS 1006 HG2 0.02 -0.02 0.05 -0.04 1.46 1.47 3h4sA1 LYS 1006 HG3 0.03 0.02 -0.04 -0.04 1.46 1.44 3h4sA1 LYS 1006 HD2 0.04 0.00 -0.00 -0.04 1.69 1.69 3h4sA1 LYS 1006 HD3 0.04 0.04 0.02 -0.04 1.68 1.74 3h4sA1 LYS 1006 HE2 0.02 -0.02 0.01 -0.04 2.99 2.96 3h4sA1 LYS 1006 HE3 0.02 -0.02 0.01 -0.04 2.99 2.97 3h4sA1 ARG 1007 H 0.10 0.44 -0.22 -0.55 8.46 8.23 3h4sA1 ARG 1007 HA -0.17 0.19 1.07 -0.75 4.34 4.68 3h4sA1 ARG 1007 HB2 0.11 0.11 0.07 -0.04 1.90 2.15 3h4sA1 ARG 1007 HB3 -0.47 -0.09 0.09 -0.04 1.80 1.28 3h4sA1 ARG 1007 HG2 -0.08 0.05 -0.07 -0.04 1.67 1.54 3h4sA1 ARG 1007 HG3 0.02 -0.05 -0.21 -0.04 1.67 1.39 3h4sA1 ARG 1007 HD2 -0.06 -0.04 0.01 -0.04 3.22 3.08 3h4sA1 ARG 1007 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.15 3h4sA1 PHE 1008 H 0.07 0.37 0.12 -0.55 8.34 8.35 3h4sA1 PHE 1008 HA -0.24 0.28 1.09 -0.75 4.62 4.99 3h4sA1 PHE 1008 HB2 -1.04 0.02 -0.09 -0.04 3.15 2.00 3h4sA1 PHE 1008 HB3 -0.93 -0.00 -0.10 -0.04 3.06 1.99 3h4sA1 PHE 1008 HD2 -0.07 0.05 -0.21 -0.04 7.28 7.01 3h4sA1 PHE 1008 HE2 0.02 0.00 -0.08 -0.04 7.38 7.28 3h4sA1 PHE 1008 HZ 0.02 0.00 -0.06 -0.04 7.32 7.25 3h4sA1 SER 1009 H -0.18 0.36 0.31 -0.55 8.46 8.40 3h4sA1 SER 1009 HA -0.09 0.15 0.86 -0.75 4.49 4.65 3h4sA1 SER 1009 HB2 -0.03 0.02 0.04 -0.04 3.95 3.94 3h4sA1 SER 1009 HB3 -0.05 0.02 0.09 -0.04 3.93 3.95 3h4sA1 PHE 1010 H 0.09 0.17 0.17 -0.55 8.34 8.22 3h4sA1 PHE 1010 HA 0.03 0.37 1.10 -0.75 4.62 5.36 3h4sA1 PHE 1010 HB2 -0.00 -0.05 0.06 -0.04 3.15 3.12 3h4sA1 PHE 1010 HB3 -0.04 -0.01 -0.03 -0.04 3.06 2.94 3h4sA1 PHE 1010 HD2 -0.01 0.07 -0.08 -0.04 7.28 7.22 3h4sA1 PHE 1010 HE2 -0.12 0.08 -0.20 -0.04 7.38 7.11 3h4sA1 PHE 1010 HZ -0.41 -0.01 -0.17 -0.04 7.32 6.70 3h4sA1 SER 1011 H 0.17 0.69 0.33 -0.55 8.46 9.11 3h4sA1 SER 1011 HA 0.09 0.11 0.87 -0.75 4.49 4.81 3h4sA1 SER 1011 HB2 0.06 0.02 -0.09 -0.04 3.95 3.90 3h4sA1 SER 1011 HB3 0.07 -0.00 0.11 -0.04 3.93 4.07 3h4sA1 LEU 1012 H 0.07 0.25 0.25 -0.55 8.37 8.39 3h4sA1 LEU 1012 HA 0.04 0.48 1.23 -0.75 4.35 5.35 3h4sA1 LEU 1012 HB2 0.03 0.09 0.09 -0.04 1.64 1.80 3h4sA1 LEU 1012 HB3 0.01 -0.05 0.04 -0.04 1.64 1.60 3h4sA1 LEU 1012 HG -0.06 0.14 -0.04 -0.04 1.64 1.63 3h4sA1 LEU 1012 HD13 -0.06 -0.06 -0.39 -0.04 0.93 0.39 3h4sA1 LEU 1012 HD23 -0.26 -0.02 -0.14 -0.04 0.89 0.42 3h4sA1 LYS 1013 H 0.04 0.49 0.36 -0.55 8.42 8.76 3h4sA1 LYS 1013 HA 0.07 0.20 0.66 -0.75 4.32 4.50 3h4sA1 LYS 1013 HB2 0.11 -0.03 -0.19 -0.04 1.87 1.72 3h4sA1 LYS 1013 HB3 0.08 0.08 -0.01 -0.04 1.79 1.91 3h4sA1 LYS 1013 HG2 0.09 0.05 -0.07 -0.04 1.46 1.48 3h4sA1 LYS 1013 HG3 0.14 -0.03 -0.15 -0.04 1.46 1.38 3h4sA1 LYS 1013 HD2 0.09 0.03 -0.28 -0.04 1.69 1.49 3h4sA1 LYS 1013 HD3 0.13 -0.00 -0.16 -0.04 1.68 1.61 3h4sA1 LYS 1013 HE2 0.14 -0.02 -0.13 -0.04 2.99 2.93 3h4sA1 LYS 1013 HE3 0.09 0.02 -0.14 -0.04 2.99 2.92 3h4sA1 ALA 1014 H 0.08 0.59 0.38 -0.55 8.40 8.90 3h4sA1 ALA 1014 HA -0.01 0.23 1.03 -0.75 4.34 4.84 3h4sA1 ALA 1014 HB3 -0.00 -0.02 0.04 -0.04 1.41 1.39 3h4sA1 TYR 1015 H -0.25 0.51 0.39 -0.55 8.29 8.39 3h4sA1 TYR 1015 HA 0.03 0.17 0.78 -0.75 4.56 4.79 3h4sA1 TYR 1015 HB2 0.03 -0.00 -0.00 -0.04 3.06 3.04 3h4sA1 TYR 1015 HB3 0.03 0.05 -0.12 -0.04 2.98 2.90 3h4sA1 TYR 1015 HD2 -0.00 -0.01 -0.30 -0.04 7.15 6.80 3h4sA1 TYR 1015 HE2 -0.11 0.03 -0.13 -0.04 6.85 6.60 3h4sA1 MET 1016 H 0.15 0.20 0.22 -0.55 8.47 8.50 3h4sA1 MET 1016 HA 0.06 0.35 1.21 -0.75 4.52 5.39 3h4sA1 MET 1016 HB2 0.04 -0.00 -0.05 -0.04 2.15 2.10 3h4sA1 MET 1016 HB3 0.06 -0.06 0.08 -0.04 2.03 2.06 3h4sA1 MET 1016 HG2 0.06 -0.01 -0.12 -0.04 2.63 2.51 3h4sA1 MET 1016 HG3 0.07 0.07 0.01 -0.04 2.56 2.67 3h4sA1 MET 1016 HE3 0.10 0.01 -0.04 -0.04 2.10 2.13 3h4sA1 VAL 1017 H 0.12 0.79 0.40 -0.55 8.24 9.00 3h4sA1 VAL 1017 HA 0.09 0.20 1.05 -0.75 4.13 4.72 3h4sA1 VAL 1017 HB 0.16 -0.01 -0.03 -0.04 2.12 2.20 3h4sA1 VAL 1017 HG13 0.09 0.03 -0.20 -0.04 0.97 0.84 3h4sA1 VAL 1017 HG23 0.16 -0.03 -0.31 -0.04 0.95 0.74 3h4sA1 GLU 1018 H 0.08 0.48 0.32 -0.55 8.60 8.93 3h4sA1 GLU 1018 HA 0.11 0.32 1.20 -0.75 4.29 5.16 3h4sA1 GLU 1018 HB2 0.05 -0.01 -0.01 -0.04 2.09 2.08 3h4sA1 GLU 1018 HB3 0.06 -0.03 0.17 -0.04 1.99 2.15 3h4sA1 GLU 1018 HG2 0.10 -0.04 -0.34 -0.04 2.34 2.02 3h4sA1 GLU 1018 HG3 0.07 0.09 -0.12 -0.04 2.34 2.33 3h4sA1 LEU 1019 H 0.17 0.61 0.27 -0.55 8.37 8.87 3h4sA1 LEU 1019 HA 0.15 0.33 1.05 -0.75 4.35 5.13 3h4sA1 LEU 1019 HB2 0.17 -0.03 -0.09 -0.04 1.64 1.65 3h4sA1 LEU 1019 HB3 0.28 -0.06 0.15 -0.04 1.64 1.97 3h4sA1 LEU 1019 HG 0.31 0.05 -0.22 -0.04 1.64 1.74 3h4sA1 LEU 1019 HD13 0.13 0.04 -0.30 -0.04 0.93 0.76 3h4sA1 LEU 1019 HD23 0.32 -0.04 -0.16 -0.04 0.89 0.96 3h4sA1 TYR 1020 H 0.20 0.68 0.18 -0.55 8.29 8.80 3h4sA1 TYR 1020 HA -0.00 0.15 0.94 -0.75 4.56 4.89 3h4sA1 TYR 1020 HB2 0.01 0.01 -0.06 -0.04 3.06 2.98 3h4sA1 TYR 1020 HB3 0.02 0.01 0.14 -0.04 2.98 3.12 3h4sA1 TYR 1020 HD2 -0.01 0.02 -0.09 -0.04 7.15 7.03 3h4sA1 TYR 1020 HE2 -0.01 -0.01 -0.04 -0.04 6.85 6.76 3h4sA1 GLN 1021 H -0.29 0.22 0.13 -0.55 8.47 8.00 3h4sA1 GLN 1021 HA -0.08 0.05 0.33 -0.75 4.36 3.90 3h4sA1 GLN 1021 HB2 -0.17 0.20 0.16 -0.04 2.15 2.29 3h4sA1 GLN 1021 HB3 -0.11 -0.02 0.22 -0.04 2.02 2.07 3h4sA1 GLN 1021 HG2 -0.45 0.05 0.08 -0.04 2.40 2.03 3h4sA1 GLN 1021 HG3 -1.43 0.00 -0.20 -0.04 2.39 0.72 3h4sA1 GLN 1021 HE21 0.03 -0.03 -0.09 -0.04 6.97 6.84 3h4sA1 GLN 1021 HE22 -0.17 0.04 -0.06 -0.04 7.69 7.46 3h4sA1 ASP 1022 H -0.01 0.14 0.21 -0.55 8.40 8.19 3h4sA1 ASP 1022 HA -0.08 0.10 0.61 -0.75 4.63 4.50 3h4sA1 ASP 1022 HB2 -0.02 0.03 0.11 -0.04 2.71 2.79 3h4sA1 ASP 1022 HB3 -0.08 0.00 0.18 -0.04 2.70 2.76 3h4sA1 THR 1023 H 0.07 0.60 -0.32 -0.55 8.28 8.09 3h4sA1 THR 1023 HA 0.05 0.17 0.98 -0.75 4.39 4.84 3h4sA1 THR 1023 HB 0.16 0.02 0.15 -0.04 4.32 4.61 3h4sA1 THR 1023 HG23 0.07 0.01 -0.12 -0.04 1.22 1.14 3h4sA1 LEU 1024 H 0.05 0.20 0.18 -0.55 8.37 8.25 3h4sA1 LEU 1024 HA 0.09 0.21 0.79 -0.75 4.35 4.68 3h4sA1 LEU 1024 HB2 0.04 0.02 0.10 -0.04 1.64 1.76 3h4sA1 LEU 1024 HB3 0.05 -0.00 -0.15 -0.04 1.64 1.49 3h4sA1 LEU 1024 HG 0.05 -0.02 -0.14 -0.04 1.64 1.50 3h4sA1 LEU 1024 HD13 0.04 -0.01 -0.18 -0.04 0.93 0.74 3h4sA1 LEU 1024 HD23 0.10 0.00 -0.20 -0.04 0.89 0.75 3h4sA1 VAL 1025 H 0.07 0.47 0.28 -0.55 8.24 8.51 3h4sA1 VAL 1025 HA 0.04 0.19 0.95 -0.75 4.13 4.55 3h4sA1 VAL 1025 HB 0.02 0.07 0.00 -0.04 2.12 2.18 3h4sA1 VAL 1025 HG13 0.04 0.01 -0.21 -0.04 0.97 0.77 3h4sA1 VAL 1025 HG23 0.04 0.05 0.08 -0.04 0.95 1.07 3h4sA1 ASP 1026 H 0.03 0.23 0.14 -0.55 8.40 8.26 3h4sA1 ASP 1026 HA 0.06 0.10 0.67 -0.75 4.63 4.70 3h4sA1 ASP 1026 HB2 0.03 0.09 0.15 -0.04 2.71 2.94 3h4sA1 ASP 1026 HB3 0.03 0.07 0.23 -0.04 2.70 2.98 3h4sA1 LEU 1027 H 0.06 0.58 0.43 -0.55 8.37 8.89 3h4sA1 LEU 1027 HA 0.02 0.19 0.70 -0.75 4.35 4.50 3h4sA1 LEU 1027 HB2 0.04 0.06 -0.04 -0.04 1.64 1.67 3h4sA1 LEU 1027 HB3 0.02 0.02 0.05 -0.04 1.64 1.68 3h4sA1 LEU 1027 HG 0.04 0.05 -0.09 -0.04 1.64 1.60 3h4sA1 LEU 1027 HD13 0.02 -0.01 -0.18 -0.04 0.93 0.72 3h4sA1 LEU 1027 HD23 0.00 0.02 -0.06 -0.04 0.89 0.80 3h4sA1 LEU 1028 H 0.05 0.02 -0.01 -0.55 8.37 7.88 3h4sA1 LEU 1028 HA 0.03 0.25 0.88 -0.75 4.35 4.76 3h4sA1 LEU 1028 HB2 0.06 0.02 0.12 -0.04 1.64 1.80 3h4sA1 LEU 1028 HB3 0.05 0.02 0.14 -0.04 1.64 1.80 3h4sA1 LEU 1028 HG 0.07 -0.17 0.10 -0.04 1.64 1.60 3h4sA1 LEU 1028 HD13 0.07 0.05 -0.00 -0.04 0.93 1.01 3h4sA1 LEU 1028 HD23 0.03 0.06 -0.11 -0.04 0.89 0.83 3h4sA1 LEU 1029 H 0.03 0.07 -0.34 -0.55 8.37 7.58 3h4sA1 LEU 1029 HA 0.02 0.07 0.43 -0.75 4.35 4.12 3h4sA1 LEU 1029 HB2 0.02 -0.11 0.10 -0.04 1.64 1.61 3h4sA1 LEU 1029 HB3 0.01 0.04 0.02 -0.04 1.64 1.68 3h4sA1 LEU 1029 HG 0.01 0.18 -0.16 -0.04 1.64 1.63 3h4sA1 LEU 1029 HD13 0.01 -0.00 0.10 -0.04 0.93 1.01 3h4sA1 LEU 1029 HD23 0.01 0.01 0.07 -0.04 0.89 0.93 3h4sA1 PRO 1030 HA 0.01 -0.00 0.46 -0.51 4.44 4.40 3h4sA1 PRO 1030 HB2 0.01 0.00 0.14 -0.04 2.28 2.39 3h4sA1 PRO 1030 HB3 0.01 0.01 0.10 -0.04 2.02 2.09 3h4sA1 PRO 1030 HG2 0.01 0.01 0.10 -0.04 2.03 2.11 3h4sA1 PRO 1030 HG3 0.02 0.09 0.09 -0.04 2.03 2.19 3h4sA1 PRO 1030 HD2 0.02 0.07 0.23 -0.04 3.68 3.96 3h4sA1 PRO 1030 HD3 0.02 0.16 0.28 -0.04 3.65 4.07 3h4sA1 LYS 1031 H 0.00 0.15 0.16 -0.55 8.42 8.18 3h4sA1 LYS 1031 HA 0.00 0.11 0.19 -0.75 4.32 3.87 3h4sA1 LYS 1031 HB2 -0.00 0.03 0.11 -0.04 1.87 1.98 3h4sA1 LYS 1031 HB3 0.00 -0.02 0.04 -0.04 1.79 1.77 3h4sA1 LYS 1031 HG2 -0.00 -0.02 0.03 -0.04 1.46 1.43 3h4sA1 LYS 1031 HG3 -0.00 -0.02 0.04 -0.04 1.46 1.44 3h4sA1 LYS 1031 HD2 -0.00 -0.03 0.02 -0.04 1.69 1.63 3h4sA1 LYS 1031 HD3 -0.00 0.04 0.06 -0.04 1.68 1.74 3h4sA1 LYS 1031 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.94 3h4sA1 LYS 1031 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.92 3h4sA1 ARG 1035 HA 0.01 -0.08 0.27 -0.75 4.34 3.79 3h4sA1 ARG 1035 HB2 0.01 -0.01 0.06 -0.04 1.90 1.92 3h4sA1 ARG 1035 HB3 0.01 -0.04 0.13 -0.04 1.80 1.86 3h4sA1 ARG 1035 HG2 0.01 -0.03 -0.10 -0.04 1.67 1.51 3h4sA1 ARG 1035 HG3 0.01 0.05 -0.11 -0.04 1.67 1.58 3h4sA1 ARG 1035 HD2 0.01 -0.02 -0.00 -0.04 3.22 3.16 3h4sA1 ARG 1035 HD3 0.01 -0.02 0.00 -0.04 3.22 3.18 3h4sA1 LEU 1036 H 0.01 0.09 0.11 -0.55 8.37 8.04 3h4sA1 LEU 1036 HA 0.01 0.15 0.71 -0.75 4.35 4.46 3h4sA1 LEU 1036 HB2 0.01 0.05 0.04 -0.04 1.64 1.70 3h4sA1 LEU 1036 HB3 0.01 -0.07 0.13 -0.04 1.64 1.66 3h4sA1 LEU 1036 HG 0.01 0.02 -0.14 -0.04 1.64 1.49 3h4sA1 LEU 1036 HD13 0.01 0.00 0.03 -0.04 0.93 0.93 3h4sA1 LEU 1036 HD23 0.00 -0.01 0.00 -0.04 0.89 0.85 3h4sA1 LYS 1037 H 0.01 0.07 0.14 -0.55 8.42 8.08 3h4sA1 LYS 1037 HA 0.01 0.03 0.47 -0.75 4.32 4.07 3h4sA1 LYS 1037 HB2 0.01 0.05 -0.06 -0.04 1.87 1.82 3h4sA1 LYS 1037 HB3 0.01 0.00 0.11 -0.04 1.79 1.87 3h4sA1 LYS 1037 HG2 0.01 -0.06 0.17 -0.04 1.46 1.53 3h4sA1 LYS 1037 HG3 0.00 0.01 0.05 -0.04 1.46 1.48 3h4sA1 LYS 1037 HD2 0.01 0.01 0.03 -0.04 1.69 1.69 3h4sA1 LYS 1037 HD3 0.00 -0.01 0.02 -0.04 1.68 1.65 3h4sA1 LYS 1037 HE2 0.00 -0.01 -0.06 -0.04 2.99 2.88 3h4sA1 LYS 1037 HE3 0.01 0.03 -0.05 -0.04 2.99 2.94 3h4sA1 LEU 1038 H 0.01 0.11 0.23 -0.55 8.37 8.17 3h4sA1 LEU 1038 HA 0.00 0.42 0.67 -0.75 4.35 4.69 3h4sA1 LEU 1038 HB2 0.02 -0.04 0.12 -0.04 1.64 1.69 3h4sA1 LEU 1038 HB3 0.01 -0.08 -0.12 -0.04 1.64 1.40 3h4sA1 LEU 1038 HG 0.01 0.16 -0.01 -0.04 1.64 1.76 3h4sA1 LEU 1038 HD13 0.03 0.01 -0.22 -0.04 0.93 0.70 3h4sA1 LEU 1038 HD23 0.00 0.03 -0.29 -0.04 0.89 0.58 3h4sA1 GLU 1039 H -0.00 0.37 0.17 -0.55 8.60 8.59 3h4sA1 GLU 1039 HA 0.01 0.16 0.95 -0.75 4.29 4.65 3h4sA1 GLU 1039 HB2 0.00 0.01 -0.01 -0.04 2.09 2.05 3h4sA1 GLU 1039 HB3 0.01 0.02 -0.09 -0.04 1.99 1.89 3h4sA1 GLU 1039 HG2 0.01 0.01 -0.00 -0.04 2.34 2.31 3h4sA1 GLU 1039 HG3 0.01 0.11 -0.08 -0.04 2.34 2.34 3h4sA1 ILE 1040 H 0.01 0.16 0.08 -0.55 8.25 7.95 3h4sA1 ILE 1040 HA -0.00 0.04 0.55 -0.75 4.18 4.01 3h4sA1 ILE 1040 HB 0.01 -0.02 0.09 -0.04 1.89 1.93 3h4sA1 ILE 1040 HG12 0.01 0.02 -0.10 -0.04 1.49 1.38 3h4sA1 ILE 1040 HG13 0.01 -0.05 -0.08 -0.04 1.21 1.05 3h4sA1 ILE 1040 HG23 0.01 -0.01 -0.39 -0.04 0.93 0.50 3h4sA1 ILE 1040 HD13 0.04 -0.01 -0.04 -0.04 0.88 0.83 3h4sA1 LYS 1041 H 0.02 0.54 0.32 -0.55 8.42 8.75 3h4sA1 LYS 1041 HA 0.02 0.18 0.89 -0.75 4.32 4.65 3h4sA1 LYS 1041 HB2 0.05 0.07 0.02 -0.04 1.87 1.97 3h4sA1 LYS 1041 HB3 0.03 -0.03 0.14 -0.04 1.79 1.89 3h4sA1 LYS 1041 HG2 0.02 0.05 -0.07 -0.04 1.46 1.42 3h4sA1 LYS 1041 HG3 0.02 -0.07 -0.73 -0.04 1.46 0.63 3h4sA1 LYS 1041 HD2 0.01 -0.04 -0.07 -0.04 1.69 1.55 3h4sA1 LYS 1041 HD3 0.01 0.02 -0.03 -0.04 1.68 1.64 3h4sA1 LYS 1041 HE2 0.01 -0.01 -0.10 -0.04 2.99 2.85 3h4sA1 LYS 1041 HE3 0.00 -0.03 -0.05 -0.04 2.99 2.88 3h4sA1 LYS 1042 H 0.04 0.23 0.19 -0.55 8.42 8.32 3h4sA1 LYS 1042 HA 0.12 0.30 0.85 -0.75 4.32 4.83 3h4sA1 LYS 1042 HB2 0.01 0.10 -0.22 -0.04 1.87 1.71 3h4sA1 LYS 1042 HB3 0.01 -0.08 -0.09 -0.04 1.79 1.59 3h4sA1 LYS 1042 HG2 0.04 0.10 -0.44 -0.04 1.46 1.11 3h4sA1 LYS 1042 HG3 0.02 -0.01 -0.13 -0.04 1.46 1.30 3h4sA1 LYS 1042 HD2 0.00 -0.05 -0.08 -0.04 1.69 1.52 3h4sA1 LYS 1042 HD3 0.02 -0.04 -0.12 -0.04 1.68 1.49 3h4sA1 LYS 1042 HE2 0.01 0.04 -0.09 -0.04 2.99 2.91 3h4sA1 LYS 1042 HE3 -0.01 0.05 -0.06 -0.04 2.99 2.93 3h4sA1 ASP 1043 H 0.16 0.42 0.10 -0.55 8.40 8.54 3h4sA1 ASP 1043 HA 0.01 0.28 1.01 -0.75 4.63 5.19 3h4sA1 ASP 1043 HB2 -0.05 -0.05 0.17 -0.04 2.71 2.73 3h4sA1 ASP 1043 HB3 -0.04 0.09 -0.01 -0.04 2.70 2.71 3h4sA1 SER 1044 H -0.01 0.17 0.14 -0.55 8.46 8.21 3h4sA1 SER 1044 HA 0.01 0.11 0.33 -0.75 4.49 4.19 3h4sA1 SER 1044 HB2 0.00 0.06 0.09 -0.04 3.95 4.05 3h4sA1 SER 1044 HB3 -0.01 0.00 0.13 -0.04 3.93 4.01 3h4sA1 LYS 1045 H 0.04 -0.09 -0.51 -0.55 8.42 7.30 3h4sA1 LYS 1045 HA 0.03 0.25 0.78 -0.75 4.32 4.62 3h4sA1 LYS 1045 HB2 0.04 -0.07 0.00 -0.04 1.87 1.80 3h4sA1 LYS 1045 HB3 0.07 -0.08 -0.07 -0.04 1.79 1.67 3h4sA1 LYS 1045 HG2 0.03 0.03 -0.00 -0.04 1.46 1.48 3h4sA1 LYS 1045 HG3 0.03 0.06 0.11 -0.04 1.46 1.62 3h4sA1 LYS 1045 HD2 0.00 0.04 0.02 -0.04 1.69 1.71 3h4sA1 LYS 1045 HD3 0.01 0.05 -0.01 -0.04 1.68 1.69 3h4sA1 LYS 1045 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 3h4sA1 LYS 1045 HE3 0.01 -0.11 -0.08 -0.04 2.99 2.77 3h4sA1 GLY 1046 H 0.06 0.23 -0.16 -0.55 8.43 8.02 3h4sA1 GLY 1046 HA2 0.03 0.04 0.24 -0.51 4.01 3.81 3h4sA1 GLY 1046 HA3 0.03 0.26 0.85 -0.51 4.01 4.64 3h4sA1 MET 1047 H 0.11 -0.02 -0.13 -0.55 8.47 7.87 3h4sA1 MET 1047 HA 0.01 0.13 0.48 -0.75 4.52 4.39 3h4sA1 MET 1047 HB2 0.10 0.09 -0.02 -0.04 2.15 2.27 3h4sA1 MET 1047 HB3 0.32 -0.12 -0.01 -0.04 2.03 2.19 3h4sA1 MET 1047 HG2 -0.42 0.17 -0.26 -0.04 2.63 2.07 3h4sA1 MET 1047 HG3 -0.10 -0.03 0.00 -0.04 2.56 2.40 3h4sA1 MET 1047 HE3 0.01 0.04 -0.26 -0.04 2.10 1.85 3h4sA1 VAL 1048 H -0.07 0.10 0.17 -0.55 8.24 7.88 3h4sA1 VAL 1048 HA 0.02 0.24 0.74 -0.75 4.13 4.37 3h4sA1 VAL 1048 HB -0.06 -0.05 0.12 -0.04 2.12 2.08 3h4sA1 VAL 1048 HG13 -0.03 0.01 -0.15 -0.04 0.97 0.76 3h4sA1 VAL 1048 HG23 -0.06 0.02 -0.05 -0.04 0.95 0.82 3h4sA1 PHE 1049 H 0.11 0.91 0.26 -0.55 8.34 9.07 3h4sA1 PHE 1049 HA -0.11 0.12 0.71 -0.75 4.62 4.58 3h4sA1 PHE 1049 HB2 -0.04 -0.03 -0.15 -0.04 3.15 2.89 3h4sA1 PHE 1049 HB3 -0.07 -0.01 -0.21 -0.04 3.06 2.73 3h4sA1 PHE 1049 HD2 -0.03 0.04 -0.25 -0.04 7.28 6.99 3h4sA1 PHE 1049 HE2 0.03 -0.05 -0.13 -0.04 7.38 7.18 3h4sA1 PHE 1049 HZ 0.03 0.01 -0.12 -0.04 7.32 7.20 3h4sA1 VAL 1050 H -0.28 0.19 0.00 -0.55 8.24 7.59 3h4sA1 VAL 1050 HA -0.04 0.14 0.66 -0.75 4.13 4.14 3h4sA1 VAL 1050 HB -0.26 -0.03 0.04 -0.04 2.12 1.82 3h4sA1 VAL 1050 HG13 -0.04 0.01 -0.27 -0.04 0.97 0.63 3h4sA1 VAL 1050 HG23 -0.20 0.00 -0.13 -0.04 0.95 0.58 3h4sA1 GLU 1051 H 0.00 0.88 0.33 -0.55 8.60 9.26 3h4sA1 GLU 1051 HA 0.00 -0.00 0.40 -0.75 4.29 3.94 3h4sA1 GLU 1051 HB2 0.01 0.15 0.18 -0.04 2.09 2.38 3h4sA1 GLU 1051 HB3 0.00 -0.10 0.16 -0.04 1.99 2.01 3h4sA1 GLU 1051 HG2 -0.00 -0.01 -0.01 -0.04 2.34 2.28 3h4sA1 GLU 1051 HG3 -0.00 -0.00 0.02 -0.04 2.34 2.31 3h4sA1 ASN 1052 H -0.00 0.12 0.17 -0.55 8.53 8.27 3h4sA1 ASN 1052 HA 0.00 0.00 0.30 -0.75 4.76 4.31 3h4sA1 ASN 1052 HB2 0.00 0.38 0.03 -0.04 2.88 3.25 3h4sA1 ASN 1052 HB3 0.00 -0.08 0.11 -0.04 2.79 2.78 3h4sA1 ASN 1052 HD21 0.00 -0.08 -0.04 -0.04 7.03 6.86 3h4sA1 ASN 1052 HD22 0.00 0.50 -0.05 -0.04 7.74 8.15 3h4sA1 VAL 1053 H -0.03 0.38 -0.33 -0.55 8.24 7.72 3h4sA1 VAL 1053 HA 0.00 0.07 0.61 -0.75 4.13 4.06 3h4sA1 VAL 1053 HB -0.09 -0.01 -0.12 -0.04 2.12 1.86 3h4sA1 VAL 1053 HG13 -0.22 0.03 -0.22 -0.04 0.97 0.52 3h4sA1 VAL 1053 HG23 0.01 -0.00 -0.08 -0.04 0.95 0.84 3h4sA1 THR 1054 H 0.03 0.05 0.11 -0.55 8.28 7.92 3h4sA1 THR 1054 HA 0.04 0.08 0.41 -0.75 4.39 4.16 3h4sA1 THR 1054 HB 0.05 -0.19 0.00 -0.04 4.32 4.14 3h4sA1 THR 1054 HG23 0.04 0.08 -0.13 -0.04 1.22 1.17 3h4sA1 THR 1055 H 0.06 0.20 0.27 -0.55 8.28 8.25 3h4sA1 THR 1055 HA 0.16 0.22 0.84 -0.75 4.39 4.86 3h4sA1 THR 1055 HB 0.15 -0.03 -0.08 -0.04 4.32 4.31 3h4sA1 THR 1055 HG23 0.10 0.04 -0.13 -0.04 1.22 1.19 3h4sA1 ILE 1056 H 0.11 0.87 0.36 -0.55 8.25 9.04 3h4sA1 ILE 1056 HA 0.06 0.27 1.08 -0.75 4.18 4.84 3h4sA1 ILE 1056 HB 0.07 0.03 0.13 -0.04 1.89 2.07 3h4sA1 ILE 1056 HG12 0.04 0.04 -0.03 -0.04 1.49 1.50 3h4sA1 ILE 1056 HG13 0.06 -0.04 -0.35 -0.04 1.21 0.84 3h4sA1 ILE 1056 HG23 0.05 -0.02 -0.20 -0.04 0.93 0.71 3h4sA1 ILE 1056 HD13 0.04 -0.00 -0.02 -0.04 0.88 0.86 3h4sA1 PRO 1057 HA 0.07 0.20 0.84 -0.51 4.44 5.05 3h4sA1 PRO 1057 HB2 0.06 0.02 0.03 -0.04 2.28 2.34 3h4sA1 PRO 1057 HB3 0.06 0.04 0.14 -0.04 2.02 2.22 3h4sA1 PRO 1057 HG2 0.05 -0.03 0.16 -0.04 2.03 2.16 3h4sA1 PRO 1057 HG3 0.04 0.04 0.10 -0.04 2.03 2.17 3h4sA1 PRO 1057 HD2 0.05 0.10 0.33 -0.04 3.68 4.11 3h4sA1 PRO 1057 HD3 0.06 0.18 0.13 -0.04 3.65 3.98 3h4sA1 ILE 1058 H 0.08 0.48 -0.01 -0.55 8.25 8.24 3h4sA1 ILE 1058 HA 0.09 0.12 0.90 -0.75 4.18 4.53 3h4sA1 ILE 1058 HB 0.13 0.01 -0.09 -0.04 1.89 1.90 3h4sA1 ILE 1058 HG12 0.07 0.04 -0.20 -0.04 1.49 1.37 3h4sA1 ILE 1058 HG13 0.09 -0.01 -0.16 -0.04 1.21 1.10 3h4sA1 ILE 1058 HG23 0.26 -0.05 -0.13 -0.04 0.93 0.98 3h4sA1 ILE 1058 HD13 0.07 0.03 -0.41 -0.04 0.88 0.53 3h4sA1 SER 1059 H 0.10 -0.05 0.22 -0.55 8.46 8.18 3h4sA1 SER 1059 HA 0.16 0.25 0.83 -0.75 4.49 4.98 3h4sA1 SER 1059 HB2 0.08 0.03 0.12 -0.04 3.95 4.14 3h4sA1 SER 1059 HB3 0.08 0.09 -0.10 -0.04 3.93 3.95 3h4sA1 THR 1060 H 0.07 0.00 0.22 -0.55 8.28 8.02 3h4sA1 THR 1060 HA -0.16 0.31 0.87 -0.75 4.39 4.65 3h4sA1 THR 1060 HB -0.04 0.19 -0.11 -0.04 4.32 4.32 3h4sA1 THR 1060 HG23 -0.06 -0.13 0.04 -0.04 1.22 1.02 3h4sA1 LEU 1061 H -0.90 0.29 0.14 -0.55 8.37 7.35 3h4sA1 LEU 1061 HA -1.01 0.11 0.39 -0.75 4.35 3.08 3h4sA1 LEU 1061 HB2 -0.94 0.10 0.11 -0.04 1.64 0.86 3h4sA1 LEU 1061 HB3 -0.44 -0.00 0.11 -0.04 1.64 1.27 3h4sA1 LEU 1061 HG -0.19 -0.02 -0.22 -0.04 1.64 1.16 3h4sA1 LEU 1061 HD13 -0.06 0.03 -0.09 -0.04 0.93 0.76 3h4sA1 LEU 1061 HD23 -0.11 0.03 -0.04 -0.04 0.89 0.73 3h4sA1 GLU 1062 H -0.23 0.09 -0.30 -0.55 8.60 7.62 3h4sA1 GLU 1062 HA -0.10 0.12 0.40 -0.75 4.29 3.95 3h4sA1 GLU 1062 HB2 -0.09 -0.03 0.05 -0.04 2.09 1.99 3h4sA1 GLU 1062 HB3 -0.06 0.06 -0.04 -0.04 1.99 1.91 3h4sA1 GLU 1062 HG2 -0.11 -0.04 0.01 -0.04 2.34 2.16 3h4sA1 GLU 1062 HG3 -0.07 0.07 0.00 -0.04 2.34 2.30 3h4sA1 GLU 1063 H -0.08 0.12 -0.15 -0.55 8.60 7.95 3h4sA1 GLU 1063 HA -0.01 0.09 0.39 -0.75 4.29 4.00 3h4sA1 GLU 1063 HB2 0.01 -0.02 0.23 -0.04 2.09 2.27 3h4sA1 GLU 1063 HB3 0.03 0.12 0.02 -0.04 1.99 2.12 3h4sA1 GLU 1063 HG2 0.00 0.09 0.06 -0.04 2.34 2.45 3h4sA1 GLU 1063 HG3 -0.02 -0.07 0.07 -0.04 2.34 2.28 3h4sA1 LEU 1064 H -0.02 0.30 -0.24 -0.55 8.37 7.86 3h4sA1 LEU 1064 HA 0.05 0.09 0.37 -0.75 4.35 4.10 3h4sA1 LEU 1064 HB2 0.20 -0.02 0.03 -0.04 1.64 1.81 3h4sA1 LEU 1064 HB3 0.09 0.08 -0.03 -0.04 1.64 1.74 3h4sA1 LEU 1064 HG 0.10 0.01 -0.07 -0.04 1.64 1.64 3h4sA1 LEU 1064 HD13 0.21 0.00 -0.08 -0.04 0.93 1.03 3h4sA1 LEU 1064 HD23 0.03 -0.00 -0.11 -0.04 0.89 0.76 3h4sA1 ARG 1065 H -0.05 0.53 -0.15 -0.55 8.46 8.24 3h4sA1 ARG 1065 HA -0.04 0.02 0.38 -0.75 4.34 3.95 3h4sA1 ARG 1065 HB2 -0.08 0.07 0.10 -0.04 1.90 1.95 3h4sA1 ARG 1065 HB3 -0.06 0.05 0.20 -0.04 1.80 1.95 3h4sA1 ARG 1065 HG2 -0.04 -0.02 -0.22 -0.04 1.67 1.34 3h4sA1 ARG 1065 HG3 -0.06 -0.02 0.01 -0.04 1.67 1.56 3h4sA1 ARG 1065 HD2 -0.07 -0.01 -0.05 -0.04 3.22 3.05 3h4sA1 ARG 1065 HD3 -0.06 -0.02 -0.04 -0.04 3.22 3.06 3h4sA1 MET 1066 H -0.03 0.70 -0.12 -0.55 8.47 8.48 3h4sA1 MET 1066 HA -0.02 0.02 0.48 -0.75 4.52 4.25 3h4sA1 MET 1066 HB2 -0.01 0.12 0.11 -0.04 2.15 2.33 3h4sA1 MET 1066 HB3 -0.01 -0.02 0.02 -0.04 2.03 1.98 3h4sA1 MET 1066 HG2 -0.02 -0.05 0.01 -0.04 2.63 2.52 3h4sA1 MET 1066 HG3 -0.03 0.28 0.05 -0.04 2.56 2.82 3h4sA1 MET 1066 HE3 -0.01 -0.01 -0.10 -0.04 2.10 1.93 3h4sA1 ILE 1067 H 0.00 0.44 -0.22 -0.55 8.25 7.93 3h4sA1 ILE 1067 HA 0.01 0.04 0.39 -0.75 4.18 3.87 3h4sA1 ILE 1067 HB 0.02 0.14 0.09 -0.04 1.89 2.10 3h4sA1 ILE 1067 HG12 0.02 -0.03 0.02 -0.04 1.49 1.47 3h4sA1 ILE 1067 HG13 0.02 0.25 0.13 -0.04 1.21 1.56 3h4sA1 ILE 1067 HG23 0.03 -0.02 -0.07 -0.04 0.93 0.82 3h4sA1 ILE 1067 HD13 0.04 -0.04 -0.10 -0.04 0.88 0.75 3h4sA1 LEU 1068 H -0.00 0.24 -0.74 -0.55 8.37 7.33 3h4sA1 LEU 1068 HA 0.04 0.03 0.49 -0.75 4.35 4.15 3h4sA1 LEU 1068 HB2 -0.01 0.09 0.02 -0.04 1.64 1.70 3h4sA1 LEU 1068 HB3 -0.02 0.26 0.17 -0.04 1.64 2.01 3h4sA1 LEU 1068 HG 0.02 -0.03 -0.16 -0.04 1.64 1.44 3h4sA1 LEU 1068 HD13 0.09 -0.03 0.00 -0.04 0.93 0.95 3h4sA1 LEU 1068 HD23 -0.09 -0.01 -0.18 -0.04 0.89 0.57 3h4sA1 GLU 1069 H -0.02 0.42 -0.05 -0.55 8.60 8.40 3h4sA1 GLU 1069 HA -0.03 -0.01 0.43 -0.75 4.29 3.92 3h4sA1 GLU 1069 HB2 -0.02 0.01 0.11 -0.04 2.09 2.15 3h4sA1 GLU 1069 HB3 -0.02 0.12 0.10 -0.04 1.99 2.15 3h4sA1 GLU 1069 HG2 -0.03 0.01 -0.07 -0.04 2.34 2.21 3h4sA1 GLU 1069 HG3 -0.03 -0.06 0.03 -0.04 2.34 2.25 3h4sA1 ARG 1070 H -0.02 0.34 -0.45 -0.55 8.46 7.79 3h4sA1 ARG 1070 HA -0.03 0.02 0.28 -0.75 4.34 3.86 3h4sA1 ARG 1070 HB2 -0.01 0.02 0.09 -0.04 1.90 1.96 3h4sA1 ARG 1070 HB3 -0.01 0.18 0.06 -0.04 1.80 2.00 3h4sA1 ARG 1070 HG2 0.00 0.07 0.01 -0.04 1.67 1.72 3h4sA1 ARG 1070 HG3 -0.02 -0.04 -0.23 -0.04 1.67 1.34 3h4sA1 ARG 1070 HD2 -0.01 0.03 0.03 -0.04 3.22 3.22 3h4sA1 ARG 1070 HD3 -0.02 -0.05 0.07 -0.04 3.22 3.18 3h4sA1 GLY 1071 H -0.06 0.22 -0.29 -0.55 8.43 7.75 3h4sA1 GLY 1071 HA2 -0.11 0.16 0.69 -0.51 4.01 4.25 3h4sA1 GLY 1071 HA3 -0.14 0.02 0.21 -0.51 4.01 3.59 3h4sA1 SER 1072 H -0.17 0.53 -0.01 -0.55 8.46 8.26 3h4sA1 SER 1072 HA -0.71 -0.02 0.39 -0.75 4.49 3.40 3h4sA1 SER 1072 HB2 0.02 0.07 0.11 -0.04 3.95 4.12 3h4sA1 SER 1072 HB3 -0.06 -0.01 0.09 -0.04 3.93 3.91 3h4sA1 GLU 1073 H -0.10 0.49 -0.36 -0.55 8.60 8.08 3h4sA1 GLU 1073 HA -0.06 0.08 0.62 -0.75 4.29 4.17 3h4sA1 GLU 1073 HB2 -0.04 -0.07 0.15 -0.04 2.09 2.09 3h4sA1 GLU 1073 HB3 -0.04 -0.09 0.05 -0.04 1.99 1.87 3h4sA1 GLU 1073 HG2 -0.04 -0.12 -0.01 -0.04 2.34 2.13 3h4sA1 GLU 1073 HG3 -0.06 0.46 0.00 -0.04 2.34 2.71 3h4sA1 ARG 1074 H -0.15 0.46 -0.78 -0.55 8.46 7.45 3h4sA1 ARG 1074 HA -0.06 0.17 0.73 -0.75 4.34 4.42 3h4sA1 ARG 1074 HB2 -0.06 -0.02 0.02 -0.04 1.90 1.80 3h4sA1 ARG 1074 HB3 -0.09 0.16 -0.02 -0.04 1.80 1.81 3h4sA1 ARG 1074 HG2 -0.09 0.05 0.09 -0.04 1.67 1.67 3h4sA1 ARG 1074 HG3 -0.07 -0.10 0.06 -0.04 1.67 1.51 3h4sA1 ARG 1074 HD2 -0.03 -0.04 -0.01 -0.04 3.22 3.09 3h4sA1 ARG 1074 HD3 -0.04 -0.09 0.01 -0.04 3.22 3.05 3h4sA1 GLU 1084 HA -0.02 -0.03 0.30 -0.75 4.29 3.79 3h4sA1 GLU 1084 HB2 -0.01 0.05 0.14 -0.04 2.09 2.22 3h4sA1 GLU 1084 HB3 -0.01 -0.10 0.26 -0.04 1.99 2.10 3h4sA1 GLU 1084 HG2 -0.02 -0.19 7.85 -0.04 2.34 9.94 3h4sA1 GLU 1084 HG3 -0.02 0.05 -0.75 -0.04 2.34 1.58 3h4sA1 GLU 1085 H -0.04 0.15 0.27 -0.55 8.60 8.44 3h4sA1 GLU 1085 HA -0.04 0.07 0.35 -0.75 4.29 3.92 3h4sA1 GLU 1085 HB2 -0.06 -0.01 0.24 -0.04 2.09 2.21 3h4sA1 GLU 1085 HB3 -0.11 0.05 -0.01 -0.04 1.99 1.89 3h4sA1 GLU 1085 HG2 -0.18 0.01 0.07 -0.04 2.34 2.19 3h4sA1 GLU 1085 HG3 -0.08 -0.03 0.13 -0.04 2.34 2.32 3h4sA1 SER 1086 H -0.03 0.11 0.04 -0.55 8.46 8.04 3h4sA1 SER 1086 HA -0.01 0.09 0.29 -0.75 4.49 4.11 3h4sA1 SER 1086 HB2 -0.02 -0.01 -0.02 -0.04 3.95 3.86 3h4sA1 SER 1086 HB3 -0.03 0.27 0.12 -0.04 3.93 4.26 3h4sA1 SER 1087 H -0.01 0.21 -0.56 -0.55 8.46 7.56 3h4sA1 SER 1087 HA -0.01 0.02 0.48 -0.75 4.49 4.22 3h4sA1 SER 1087 HB2 -0.00 0.29 0.06 -0.04 3.95 4.25 3h4sA1 SER 1087 HB3 -0.01 -0.13 0.14 -0.04 3.93 3.89 3h4sA1 ARG 1088 H 0.03 0.55 -0.37 -0.55 8.46 8.12 3h4sA1 ARG 1088 HA -0.02 0.12 0.97 -0.75 4.34 4.65 3h4sA1 ARG 1088 HB2 0.23 0.05 0.06 -0.04 1.90 2.21 3h4sA1 ARG 1088 HB3 0.08 -0.10 0.16 -0.04 1.80 1.90 3h4sA1 ARG 1088 HG2 0.04 0.17 -0.07 -0.04 1.67 1.77 3h4sA1 ARG 1088 HG3 0.09 -0.05 -0.06 -0.04 1.67 1.61 3h4sA1 ARG 1088 HD2 0.02 -0.00 -0.05 -0.04 3.22 3.15 3h4sA1 ARG 1088 HD3 0.03 -0.07 -0.02 -0.04 3.22 3.12 3h4sA1 SER 1089 H -0.01 0.43 -0.13 -0.55 8.46 8.21 3h4sA1 SER 1089 HA -0.19 0.14 1.03 -0.75 4.49 4.72 3h4sA1 SER 1089 HB2 0.10 0.04 -0.12 -0.04 3.95 3.93 3h4sA1 SER 1089 HB3 0.31 -0.08 -0.14 -0.04 3.93 3.98 3h4sA1 HIS 1090 H -0.03 0.58 0.33 -0.55 8.41 8.74 3h4sA1 HIS 1090 HA 0.08 0.34 0.84 -0.75 4.63 5.13 3h4sA1 HIS 1090 HB2 0.10 -0.08 0.18 -0.04 3.26 3.42 3h4sA1 HIS 1090 HB3 0.10 0.02 -0.05 -0.04 3.20 3.23 3h4sA1 HIS 1090 HD2 0.06 0.01 0.04 -0.04 6.97 7.05 3h4sA1 HIS 1090 HE1 -0.03 0.12 0.02 -0.04 7.75 7.81 3h4sA1 LEU 1091 H 0.17 0.65 0.30 -0.55 8.37 8.95 3h4sA1 LEU 1091 HA 0.11 0.21 1.11 -0.75 4.35 5.03 3h4sA1 LEU 1091 HB2 0.07 0.06 0.04 -0.04 1.64 1.77 3h4sA1 LEU 1091 HB3 0.15 -0.12 0.23 -0.04 1.64 1.86 3h4sA1 LEU 1091 HG 0.01 0.01 -0.02 -0.04 1.64 1.60 3h4sA1 LEU 1091 HD13 -0.13 -0.02 -0.06 -0.04 0.93 0.68 3h4sA1 LEU 1091 HD23 0.10 0.02 -0.19 -0.04 0.89 0.78 3h4sA1 ILE 1092 H 0.11 0.85 0.39 -0.55 8.25 9.06 3h4sA1 ILE 1092 HA 0.07 0.32 1.26 -0.75 4.18 5.07 3h4sA1 ILE 1092 HB 0.11 -0.05 0.09 -0.04 1.89 2.00 3h4sA1 ILE 1092 HG12 0.08 0.02 -0.15 -0.04 1.49 1.40 3h4sA1 ILE 1092 HG13 0.07 0.02 -0.24 -0.04 1.21 1.02 3h4sA1 ILE 1092 HG23 0.00 0.00 -0.22 -0.04 0.93 0.68 3h4sA1 ILE 1092 HD13 0.15 -0.05 -0.29 -0.04 0.88 0.65 3h4sA1 LEU 1093 H 0.05 0.64 0.40 -0.55 8.37 8.91 3h4sA1 LEU 1093 HA -0.04 0.19 1.07 -0.75 4.35 4.83 3h4sA1 LEU 1093 HB2 0.12 -0.02 0.00 -0.04 1.64 1.70 3h4sA1 LEU 1093 HB3 0.12 0.00 0.20 -0.04 1.64 1.92 3h4sA1 LEU 1093 HG 0.06 0.03 -0.28 -0.04 1.64 1.41 3h4sA1 LEU 1093 HD13 -0.01 0.01 -0.05 -0.04 0.93 0.84 3h4sA1 LEU 1093 HD23 -0.02 -0.01 -0.08 -0.04 0.89 0.73 3h4sA1 SER 1094 H -0.39 0.52 0.35 -0.55 8.46 8.39 3h4sA1 SER 1094 HA -0.19 0.32 1.09 -0.75 4.49 4.96 3h4sA1 SER 1094 HB2 -1.48 -0.03 0.06 -0.04 3.95 2.46 3h4sA1 SER 1094 HB3 -0.39 0.02 -0.11 -0.04 3.93 3.41 3h4sA1 VAL 1095 H -0.12 0.39 0.19 -0.55 8.24 8.14 3h4sA1 VAL 1095 HA -0.06 0.26 1.16 -0.75 4.13 4.73 3h4sA1 VAL 1095 HB -0.02 0.00 0.19 -0.04 2.12 2.25 3h4sA1 VAL 1095 HG13 -0.03 -0.01 -0.16 -0.04 0.97 0.73 3h4sA1 VAL 1095 HG23 0.01 -0.02 -0.18 -0.04 0.95 0.72 3h4sA1 VAL 1096 H -0.00 0.53 0.32 -0.55 8.24 8.53 3h4sA1 VAL 1096 HA -0.02 0.20 0.88 -0.75 4.13 4.43 3h4sA1 VAL 1096 HB 0.08 -0.05 0.12 -0.04 2.12 2.23 3h4sA1 VAL 1096 HG13 0.09 0.01 -0.19 -0.04 0.97 0.85 3h4sA1 VAL 1096 HG23 -0.03 -0.01 -0.08 -0.04 0.95 0.79 3h4sA1 ILE 1097 H 0.01 0.84 0.32 -0.55 8.25 8.87 3h4sA1 ILE 1097 HA 0.02 0.18 1.00 -0.75 4.18 4.63 3h4sA1 ILE 1097 HB -0.01 0.03 0.06 -0.04 1.89 1.93 3h4sA1 ILE 1097 HG12 -0.10 -0.05 -0.21 -0.04 1.49 1.10 3h4sA1 ILE 1097 HG13 -0.05 0.04 -0.41 -0.04 1.21 0.75 3h4sA1 ILE 1097 HG23 -0.04 -0.01 -0.16 -0.04 0.93 0.67 3h4sA1 ILE 1097 HD13 -0.09 -0.02 -0.19 -0.04 0.88 0.53 3h4sA1 GLU 1098 H 0.08 0.69 0.37 -0.55 8.60 9.18 3h4sA1 GLU 1098 HA 0.07 0.28 1.09 -0.75 4.29 4.97 3h4sA1 GLU 1098 HB2 0.07 -0.02 0.19 -0.04 2.09 2.29 3h4sA1 GLU 1098 HB3 0.05 0.01 0.05 -0.04 1.99 2.06 3h4sA1 GLU 1098 HG2 0.07 0.04 -0.00 -0.04 2.34 2.41 3h4sA1 GLU 1098 HG3 0.08 -0.04 -0.14 -0.04 2.34 2.20 3h4sA1 SER 1099 H 0.06 0.75 0.47 -0.55 8.46 9.19 3h4sA1 SER 1099 HA -0.01 0.34 1.06 -0.75 4.49 5.12 3h4sA1 SER 1099 HB2 -0.10 -0.06 -0.01 -0.04 3.95 3.74 3h4sA1 SER 1099 HB3 0.28 -0.01 -0.19 -0.04 3.93 3.97 3h4sA1 ILE 1100 H -0.07 0.38 0.27 -0.55 8.25 8.28 3h4sA1 ILE 1100 HA 0.01 0.27 0.90 -0.75 4.18 4.60 3h4sA1 ILE 1100 HB -0.06 -0.10 0.13 -0.04 1.89 1.82 3h4sA1 ILE 1100 HG12 -0.01 0.06 -0.11 -0.04 1.49 1.39 3h4sA1 ILE 1100 HG13 -0.01 -0.06 -0.48 -0.04 1.21 0.62 3h4sA1 ILE 1100 HG23 -0.05 0.02 -0.23 -0.04 0.93 0.64 3h4sA1 ILE 1100 HD13 -0.02 -0.01 -0.09 -0.04 0.88 0.73 3h4sA1 ASP 1101 H -0.02 0.77 0.14 -0.55 8.40 8.75 3h4sA1 ASP 1101 HA -0.77 0.21 0.65 -0.75 4.63 3.97 3h4sA1 ASP 1101 HB2 -0.06 0.20 0.18 -0.04 2.71 3.00 3h4sA1 ASP 1101 HB3 -0.13 -0.37 0.24 -0.04 2.70 2.40 3h4sA1 LEU 1102 H -0.41 0.92 0.45 -0.55 8.37 8.79 3h4sA1 LEU 1102 HA -0.13 0.04 0.30 -0.75 4.35 3.81 3h4sA1 LEU 1102 HB2 -0.17 0.05 0.05 -0.04 1.64 1.52 3h4sA1 LEU 1102 HB3 -0.10 -0.04 0.05 -0.04 1.64 1.51 3h4sA1 LEU 1102 HG -0.20 0.07 -0.38 -0.04 1.64 1.09 3h4sA1 LEU 1102 HD13 -0.08 0.03 -0.41 -0.04 0.93 0.43 3h4sA1 LEU 1102 HD23 -0.08 -0.02 -0.09 -0.04 0.89 0.65 3h4sA1 GLN 1103 H -0.20 0.01 -0.25 -0.55 8.47 7.50 3h4sA1 GLN 1103 HA -0.08 0.32 1.14 -0.75 4.36 4.98 3h4sA1 GLN 1103 HB2 -0.06 0.02 0.12 -0.04 2.15 2.18 3h4sA1 GLN 1103 HB3 -0.10 0.01 -0.07 -0.04 2.02 1.82 3h4sA1 GLN 1103 HG2 -0.10 0.01 -0.01 -0.04 2.40 2.25 3h4sA1 GLN 1103 HG3 -0.09 0.01 -0.27 -0.04 2.39 1.99 3h4sA1 GLN 1103 HE21 -0.03 -0.01 -0.01 -0.04 6.97 6.87 3h4sA1 GLN 1103 HE22 -0.04 0.00 -0.04 -0.04 7.69 7.57 3h4sA1 THR 1104 H -0.12 0.04 0.03 -0.55 8.28 7.68 3h4sA1 THR 1104 HA -0.05 0.28 1.00 -0.75 4.39 4.87 3h4sA1 THR 1104 HB -0.04 0.05 0.16 -0.04 4.32 4.45 3h4sA1 THR 1104 HG23 -0.06 0.01 -0.09 -0.04 1.22 1.04 3h4sA1 GLN 1105 H -0.09 0.25 0.03 -0.55 8.47 8.12 3h4sA1 GLN 1105 HA -0.06 0.14 0.27 -0.75 4.36 3.95 3h4sA1 GLN 1105 HB2 -0.04 0.19 -0.09 -0.04 2.15 2.17 3h4sA1 GLN 1105 HB3 -0.03 -0.05 0.16 -0.04 2.02 2.06 3h4sA1 GLN 1105 HG2 -0.04 -0.01 -0.29 -0.04 2.40 2.02 3h4sA1 GLN 1105 HG3 -0.03 -0.03 -0.07 -0.04 2.39 2.21 3h4sA1 GLN 1105 HE21 -0.06 -0.02 -0.04 -0.04 6.97 6.81 3h4sA1 GLN 1105 HE22 -0.06 0.05 -0.16 -0.04 7.69 7.48 3h4sA1 SER 1106 H -0.05 -0.11 -0.54 -0.55 8.46 7.22 3h4sA1 SER 1106 HA -0.03 0.08 0.49 -0.75 4.49 4.28 3h4sA1 SER 1106 HB2 -0.02 0.03 0.06 -0.04 3.95 3.97 3h4sA1 SER 1106 HB3 -0.01 -0.12 0.11 -0.04 3.93 3.87 3h4sA1 ALA 1107 H -0.03 0.12 0.28 -0.55 8.40 8.22 3h4sA1 ALA 1107 HA 0.01 0.24 1.03 -0.75 4.34 4.86 3h4sA1 ALA 1107 HB3 -0.01 -0.01 0.12 -0.04 1.41 1.47 3h4sA1 ALA 1108 H 0.02 0.65 0.42 -0.55 8.40 8.94 3h4sA1 ALA 1108 HA -0.07 0.13 0.81 -0.75 4.34 4.45 3h4sA1 ALA 1108 HB3 -0.01 0.02 -0.12 -0.04 1.41 1.26 3h4sA1 ARG 1109 H -0.03 0.28 0.16 -0.55 8.46 8.32 3h4sA1 ARG 1109 HA 0.04 0.34 1.01 -0.75 4.34 4.97 3h4sA1 ARG 1109 HB2 0.04 -0.00 -0.08 -0.04 1.90 1.82 3h4sA1 ARG 1109 HB3 0.03 -0.05 0.04 -0.04 1.80 1.78 3h4sA1 ARG 1109 HG2 0.07 -0.05 -0.17 -0.04 1.67 1.47 3h4sA1 ARG 1109 HG3 0.06 0.10 -0.19 -0.04 1.67 1.60 3h4sA1 ARG 1109 HD2 0.10 -0.00 -0.10 -0.04 3.22 3.17 3h4sA1 ARG 1109 HD3 0.07 -0.02 -0.07 -0.04 3.22 3.16 3h4sA1 GLY 1110 H 0.04 0.54 0.30 -0.55 8.43 8.76 3h4sA1 GLY 1110 HA2 0.06 0.24 0.71 -0.51 4.01 4.50 3h4sA1 GLY 1110 HA3 0.04 0.27 0.33 -0.51 4.01 4.15 3h4sA1 LYS 1111 H -0.00 0.41 0.34 -0.55 8.42 8.61 3h4sA1 LYS 1111 HA -0.05 0.25 0.96 -0.75 4.32 4.73 3h4sA1 LYS 1111 HB2 -0.05 0.02 -0.11 -0.04 1.87 1.68 3h4sA1 LYS 1111 HB3 -0.06 -0.03 0.09 -0.04 1.79 1.75 3h4sA1 LYS 1111 HG2 -0.13 -0.00 -0.30 -0.04 1.46 0.99 3h4sA1 LYS 1111 HG3 -0.11 -0.04 -0.20 -0.04 1.46 1.07 3h4sA1 LYS 1111 HD2 -0.08 0.00 -0.11 -0.04 1.69 1.46 3h4sA1 LYS 1111 HD3 -0.11 -0.04 -0.13 -0.04 1.68 1.36 3h4sA1 LYS 1111 HE2 -0.08 -0.02 -0.11 -0.04 2.99 2.74 3h4sA1 LYS 1111 HE3 -0.12 -0.01 -0.08 -0.04 2.99 2.75 3h4sA1 LEU 1112 H -0.10 0.53 0.28 -0.55 8.37 8.53 3h4sA1 LEU 1112 HA -0.21 0.23 1.04 -0.75 4.35 4.66 3h4sA1 LEU 1112 HB2 -0.10 0.02 0.04 -0.04 1.64 1.56 3h4sA1 LEU 1112 HB3 -0.06 -0.04 0.24 -0.04 1.64 1.74 3h4sA1 LEU 1112 HG -0.18 -0.02 -0.22 -0.04 1.64 1.17 3h4sA1 LEU 1112 HD13 -0.33 0.03 -0.10 -0.04 0.93 0.49 3h4sA1 LEU 1112 HD23 0.10 -0.02 -0.06 -0.04 0.89 0.87 3h4sA1 SER 1113 H -0.32 0.79 0.34 -0.55 8.46 8.73 3h4sA1 SER 1113 HA -0.19 0.35 1.24 -0.75 4.49 5.14 3h4sA1 SER 1113 HB2 -0.27 0.03 0.18 -0.04 3.95 3.85 3h4sA1 SER 1113 HB3 -0.21 -0.05 -0.02 -0.04 3.93 3.61 3h4sA1 PHE 1114 H 0.01 0.64 0.43 -0.55 8.34 8.86 3h4sA1 PHE 1114 HA -0.18 0.22 1.02 -0.75 4.62 4.94 3h4sA1 PHE 1114 HB2 -0.17 -0.05 0.19 -0.04 3.15 3.08 3h4sA1 PHE 1114 HB3 -0.23 -0.03 0.02 -0.04 3.06 2.77 3h4sA1 PHE 1114 HD2 -0.15 0.03 -0.08 -0.04 7.28 7.04 3h4sA1 PHE 1114 HE2 -0.08 0.00 -0.17 -0.04 7.38 7.09 3h4sA1 PHE 1114 HZ -0.05 -0.02 -0.14 -0.04 7.32 7.07 3h4sA1 VAL 1115 H -0.13 0.83 0.37 -0.55 8.24 8.77 3h4sA1 VAL 1115 HA 0.04 0.36 1.27 -0.75 4.13 5.05 3h4sA1 VAL 1115 HB -0.39 -0.02 0.12 -0.04 2.12 1.78 3h4sA1 VAL 1115 HG13 0.15 -0.02 -0.26 -0.04 0.97 0.79 3h4sA1 VAL 1115 HG23 -0.29 -0.00 -0.22 -0.04 0.95 0.39 3h4sA1 ASP 1116 H 0.16 0.73 0.32 -0.55 8.40 9.05 3h4sA1 ASP 1116 HA 0.15 0.06 0.82 -0.75 4.63 4.90 3h4sA1 ASP 1116 HB2 0.29 -0.02 0.10 -0.04 2.71 3.04 3h4sA1 ASP 1116 HB3 0.18 -0.03 0.33 -0.04 2.70 3.13 3h4sA1 LEU 1117 H 0.19 0.30 0.25 -0.55 8.37 8.56 3h4sA1 LEU 1117 HA 0.47 -0.05 0.46 -0.75 4.35 4.47 3h4sA1 LEU 1117 HB2 0.12 0.19 0.24 -0.04 1.64 2.16 3h4sA1 LEU 1117 HB3 0.19 0.01 0.12 -0.04 1.64 1.92 3h4sA1 LEU 1117 HG 0.33 -0.04 0.02 -0.04 1.64 1.91 3h4sA1 LEU 1117 HD13 0.23 0.00 -0.09 -0.04 0.93 1.03 3h4sA1 LEU 1117 HD23 0.05 -0.01 -0.07 -0.04 0.89 0.81 3h4sA1 ALA 1118 H 0.25 -0.02 0.01 -0.55 8.40 8.09 3h4sA1 ALA 1118 HA -0.05 0.21 0.49 -0.75 4.34 4.24 3h4sA1 ALA 1118 HB3 -0.28 -0.04 -0.19 -0.04 1.41 0.86 3h4sA1 GLY 1119 H -0.06 0.58 0.31 -0.55 8.43 8.72 3h4sA1 GLY 1119 HA2 -0.11 0.11 0.48 -0.51 4.01 3.98 3h4sA1 GLY 1119 HA3 -0.07 -0.11 0.45 -0.51 4.01 3.78 3h4sA1 SER 1120 H -0.22 0.10 0.02 -0.55 8.46 7.81 3h4sA1 SER 1120 HA -0.19 0.26 0.65 -0.75 4.49 4.45 3h4sA1 SER 1120 HB2 -0.30 0.03 0.01 -0.04 3.95 3.66 3h4sA1 SER 1120 HB3 -0.95 0.06 0.01 -0.04 3.93 3.01 3h4sA1 GLU 1121 H -0.08 -0.15 -0.05 -0.55 8.60 7.78 3h4sA1 GLU 1121 HA -0.02 -0.02 0.36 -0.75 4.29 3.86 3h4sA1 GLU 1121 HB2 -0.00 0.08 0.10 -0.04 2.09 2.23 3h4sA1 GLU 1121 HB3 -0.02 -0.13 0.18 -0.04 1.99 1.99 3h4sA1 GLU 1121 HG2 -0.02 0.11 -0.12 -0.04 2.34 2.27 3h4sA1 GLU 1121 HG3 -0.01 0.03 0.02 -0.04 2.34 2.33 3h4sA1 ARG 1122 H 0.01 0.01 0.14 -0.55 8.46 8.07 3h4sA1 ARG 1122 HA 0.00 0.26 0.80 -0.75 4.34 4.64 3h4sA1 ARG 1122 HB2 0.03 0.01 -0.09 -0.04 1.90 1.81 3h4sA1 ARG 1122 HB3 0.02 -0.02 0.14 -0.04 1.80 1.90 3h4sA1 ARG 1122 HG2 0.02 0.11 -0.00 -0.04 1.67 1.75 3h4sA1 ARG 1122 HG3 0.03 -0.10 0.06 -0.04 1.67 1.61 3h4sA1 ARG 1122 HD2 0.04 0.02 -0.01 -0.04 3.22 3.23 3h4sA1 ARG 1122 HD3 0.03 0.03 0.02 -0.04 3.22 3.25 3h4sA1 VAL 1123 H 0.01 0.17 0.12 -0.55 8.24 7.99 3h4sA1 VAL 1123 HA 0.01 0.03 0.49 -0.75 4.13 3.90 3h4sA1 VAL 1123 HB 0.01 0.05 0.10 -0.04 2.12 2.25 3h4sA1 VAL 1123 HG13 0.01 0.01 -0.06 -0.04 0.97 0.89 3h4sA1 VAL 1123 HG23 0.01 0.01 0.08 -0.04 0.95 1.00 3h4sA1 LYS 1124 H 0.01 0.04 0.21 -0.55 8.42 8.13 3h4sA1 LYS 1124 HA 0.03 0.17 0.69 -0.75 4.32 4.46 3h4sA1 LYS 1124 HB2 0.02 -0.08 0.11 -0.04 1.87 1.87 3h4sA1 LYS 1124 HB3 0.02 0.02 0.04 -0.04 1.79 1.83 3h4sA1 LYS 1124 HG2 0.03 -0.01 0.01 -0.04 1.46 1.44 3h4sA1 LYS 1124 HG3 0.02 0.14 -0.08 -0.04 1.46 1.51 3h4sA1 LYS 1124 HD2 0.01 -0.05 0.11 -0.04 1.69 1.72 3h4sA1 LYS 1124 HD3 0.02 -0.00 0.05 -0.04 1.68 1.70 3h4sA1 LYS 1124 HE2 0.02 -0.03 0.04 -0.04 2.99 2.98 3h4sA1 LYS 1124 HE3 0.01 0.08 0.04 -0.04 2.99 3.08 3h4sA1 LYS 1125 H 0.01 -0.06 0.12 -0.55 8.42 7.94 3h4sA1 LYS 1125 HA 0.01 -0.02 0.29 -0.75 4.32 3.86 3h4sA1 LYS 1125 HB2 0.01 -0.06 0.04 -0.04 1.87 1.82 3h4sA1 LYS 1125 HB3 0.01 0.08 -0.25 -0.04 1.79 1.59 3h4sA1 LYS 1125 HG2 0.01 0.04 0.05 -0.04 1.46 1.52 3h4sA1 LYS 1125 HG3 0.01 -0.04 0.09 -0.04 1.46 1.48 3h4sA1 LYS 1125 HD2 0.01 0.03 0.00 -0.04 1.69 1.69 3h4sA1 LYS 1125 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.60 3h4sA1 LYS 1125 HE2 0.01 0.00 -0.19 -0.04 2.99 2.76 3h4sA1 LYS 1125 HE3 0.01 0.04 -0.05 -0.04 2.99 2.95 3h4sA1 SER 1126 H 0.01 0.11 0.08 -0.55 8.46 8.11 3h4sA1 SER 1126 HA 0.01 0.09 0.50 -0.75 4.49 4.34 3h4sA1 SER 1126 HB2 0.01 0.03 0.14 -0.04 3.95 4.09 3h4sA1 SER 1126 HB3 0.01 0.05 0.11 -0.04 3.93 4.06 3h4sA1 GLY 1127 H 0.01 0.27 0.28 -0.55 8.43 8.45 3h4sA1 GLY 1127 HA2 0.01 0.04 0.34 -0.51 4.01 3.88 3h4sA1 GLY 1127 HA3 0.01 0.02 0.20 -0.51 4.01 3.73 3h4sA1 SER 1128 H 0.01 0.12 -0.13 -0.55 8.46 7.91 3h4sA1 SER 1128 HA 0.01 0.12 0.54 -0.75 4.49 4.41 3h4sA1 SER 1128 HB2 0.01 -0.03 -0.00 -0.04 3.95 3.88 3h4sA1 SER 1128 HB3 0.01 -0.01 -0.04 -0.04 3.93 3.85 3h4sA1 ALA 1129 H 0.01 0.12 0.14 -0.55 8.40 8.12 3h4sA1 ALA 1129 HA 0.01 0.31 0.96 -0.75 4.34 4.87 3h4sA1 ALA 1129 HB3 0.01 0.04 0.08 -0.04 1.41 1.49 3h4sA1 GLY 1130 H 0.01 0.27 0.15 -0.55 8.43 8.32 3h4sA1 GLY 1130 HA2 0.01 -0.04 0.43 -0.51 4.01 3.90 3h4sA1 GLY 1130 HA3 0.01 0.16 0.36 -0.51 4.01 4.04 3h4sA1 ASN 1131 H 0.02 0.02 -0.49 -0.55 8.53 7.52 3h4sA1 ASN 1131 HA 0.03 0.04 0.34 -0.75 4.76 4.41 3h4sA1 ASN 1131 HB2 0.02 0.04 0.08 -0.04 2.88 2.98 3h4sA1 ASN 1131 HB3 0.01 -0.04 0.10 -0.04 2.79 2.82 3h4sA1 ASN 1131 HD21 0.01 -0.06 0.07 -0.04 7.03 7.02 3h4sA1 ASN 1131 HD22 0.01 -0.09 0.09 -0.04 7.74 7.71 3h4sA1 GLN 1132 H 0.02 0.40 -0.11 -0.55 8.47 8.23 3h4sA1 GLN 1132 HA 0.03 0.20 0.83 -0.75 4.36 4.66 3h4sA1 GLN 1132 HB2 0.01 -0.04 0.00 -0.04 2.15 2.08 3h4sA1 GLN 1132 HB3 0.01 0.01 0.17 -0.04 2.02 2.17 3h4sA1 GLN 1132 HG2 0.02 0.12 -0.04 -0.04 2.40 2.46 3h4sA1 GLN 1132 HG3 0.02 -0.09 -0.33 -0.04 2.39 1.94 3h4sA1 GLN 1132 HE21 0.01 0.00 -0.01 -0.04 6.97 6.93 3h4sA1 GLN 1132 HE22 0.01 0.03 -0.03 -0.04 7.69 7.66 3h4sA1 LEU 1133 H 0.01 0.36 -0.26 -0.55 8.37 7.94 3h4sA1 LEU 1133 HA 0.01 0.20 0.77 -0.75 4.35 4.57 3h4sA1 LEU 1133 HB2 0.01 0.05 -0.52 -0.04 1.64 1.13 3h4sA1 LEU 1133 HB3 0.01 -0.12 -0.22 -0.04 1.64 1.27 3h4sA1 LEU 1133 HG 0.01 0.13 -0.09 -0.04 1.64 1.65 3h4sA1 LEU 1133 HD13 0.01 -0.02 -0.32 -0.04 0.93 0.56 3h4sA1 LEU 1133 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 3h4sA1 LYS 1134 H 0.01 0.35 0.18 -0.55 8.42 8.40 3h4sA1 LYS 1134 HA 0.00 0.09 0.45 -0.75 4.32 4.11 3h4sA1 LYS 1134 HB2 0.01 -0.03 0.17 -0.04 1.87 1.97 3h4sA1 LYS 1134 HB3 0.01 0.08 0.06 -0.04 1.79 1.90 3h4sA1 LYS 1134 HG2 -0.01 0.02 -0.06 -0.04 1.46 1.37 3h4sA1 LYS 1134 HG3 0.00 0.00 0.09 -0.04 1.46 1.51 3h4sA1 LYS 1134 HD2 0.01 -0.02 0.04 -0.04 1.69 1.68 3h4sA1 LYS 1134 HD3 0.01 0.02 0.01 -0.04 1.68 1.68 3h4sA1 LYS 1134 HE2 0.01 0.01 0.00 -0.04 2.99 2.96 3h4sA1 LYS 1134 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 3h4sA1 GLU 1135 H -0.00 0.11 -0.48 -0.55 8.60 7.68 3h4sA1 GLU 1135 HA -0.12 0.08 0.41 -0.75 4.29 3.91 3h4sA1 GLU 1135 HB2 0.03 0.05 -0.01 -0.04 2.09 2.12 3h4sA1 GLU 1135 HB3 0.00 0.04 -0.08 -0.04 1.99 1.91 3h4sA1 GLU 1135 HG2 -0.03 0.04 -0.06 -0.04 2.34 2.25 3h4sA1 GLU 1135 HG3 -0.06 -0.00 0.04 -0.04 2.34 2.28 3h4sA1 ALA 1136 H -0.01 0.20 -0.29 -0.55 8.40 7.75 3h4sA1 ALA 1136 HA -0.03 0.10 0.41 -0.75 4.34 4.07 3h4sA1 ALA 1136 HB3 -0.00 0.05 0.13 -0.04 1.41 1.54 3h4sA1 GLN 1137 H -0.01 0.58 -0.09 -0.55 8.47 8.41 3h4sA1 GLN 1137 HA 0.01 0.02 0.40 -0.75 4.36 4.04 3h4sA1 GLN 1137 HB2 0.00 0.04 0.12 -0.04 2.15 2.27 3h4sA1 GLN 1137 HB3 0.00 0.10 0.11 -0.04 2.02 2.19 3h4sA1 GLN 1137 HG2 0.02 0.01 -0.01 -0.04 2.40 2.37 3h4sA1 GLN 1137 HG3 0.01 -0.01 0.05 -0.04 2.39 2.41 3h4sA1 GLN 1137 HE21 0.01 -0.01 -0.00 -0.04 6.97 6.93 3h4sA1 GLN 1137 HE22 0.02 0.02 -0.01 -0.04 7.69 7.68 3h4sA1 SER 1138 H -0.02 0.40 -0.45 -0.55 8.46 7.84 3h4sA1 SER 1138 HA 0.04 0.01 0.48 -0.75 4.49 4.27 3h4sA1 SER 1138 HB2 -0.03 -0.01 0.16 -0.04 3.95 4.02 3h4sA1 SER 1138 HB3 -0.09 0.20 0.30 -0.04 3.93 4.30 3h4sA1 ILE 1139 H -0.05 0.54 0.04 -0.55 8.25 8.23 3h4sA1 ILE 1139 HA -0.04 -0.02 0.48 -0.75 4.18 3.85 3h4sA1 ILE 1139 HB -0.05 0.03 0.20 -0.04 1.89 2.03 3h4sA1 ILE 1139 HG12 -0.15 -0.05 0.07 -0.04 1.49 1.32 3h4sA1 ILE 1139 HG13 -0.10 0.18 0.14 -0.04 1.21 1.38 3h4sA1 ILE 1139 HG23 -0.05 0.05 -0.10 -0.04 0.93 0.78 3h4sA1 ILE 1139 HD13 -0.07 0.01 0.02 -0.04 0.88 0.80 3h4sA1 ASN 1140 H -0.01 0.72 -0.02 -0.55 8.53 8.67 3h4sA1 ASN 1140 HA 0.01 0.03 0.40 -0.75 4.76 4.44 3h4sA1 ASN 1140 HB2 0.01 -0.02 0.10 -0.04 2.88 2.93 3h4sA1 ASN 1140 HB3 0.01 0.11 0.16 -0.04 2.79 3.03 3h4sA1 ASN 1140 HD21 0.03 -0.03 -0.11 -0.04 7.03 6.88 3h4sA1 ASN 1140 HD22 0.02 0.09 -0.07 -0.04 7.74 7.75 3h4sA1 LYS 1141 H 0.01 0.40 -0.37 -0.55 8.42 7.91 3h4sA1 LYS 1141 HA 0.04 0.02 0.39 -0.75 4.32 4.01 3h4sA1 LYS 1141 HB2 0.05 0.14 0.18 -0.04 1.87 2.20 3h4sA1 LYS 1141 HB3 0.09 0.09 0.18 -0.04 1.79 2.11 3h4sA1 LYS 1141 HG2 0.10 -0.02 -0.02 -0.04 1.46 1.48 3h4sA1 LYS 1141 HG3 0.07 -0.04 0.06 -0.04 1.46 1.51 3h4sA1 LYS 1141 HD2 0.22 -0.04 0.03 -0.04 1.69 1.85 3h4sA1 LYS 1141 HD3 0.16 0.15 0.05 -0.04 1.68 1.99 3h4sA1 LYS 1141 HE2 0.06 -0.03 0.01 -0.04 2.99 2.99 3h4sA1 LYS 1141 HE3 0.06 -0.01 0.02 -0.04 2.99 3.02 3h4sA1 SER 1142 H -0.11 0.52 -0.03 -0.55 8.46 8.30 3h4sA1 SER 1142 HA -0.34 -0.00 0.48 -0.75 4.49 3.88 3h4sA1 SER 1142 HB2 -0.48 -0.13 0.04 -0.04 3.95 3.35 3h4sA1 SER 1142 HB3 -1.09 0.02 0.13 -0.04 3.93 2.96 3h4sA1 LEU 1143 H -0.01 0.62 -0.06 -0.55 8.37 8.38 3h4sA1 LEU 1143 HA 0.05 0.01 0.41 -0.75 4.35 4.07 3h4sA1 LEU 1143 HB2 0.03 0.11 0.11 -0.04 1.64 1.86 3h4sA1 LEU 1143 HB3 0.05 -0.04 0.01 -0.04 1.64 1.61 3h4sA1 LEU 1143 HG 0.04 0.10 0.06 -0.04 1.64 1.80 3h4sA1 LEU 1143 HD13 -0.15 0.02 -0.09 -0.04 0.93 0.68 3h4sA1 LEU 1143 HD23 0.06 -0.02 -0.02 -0.04 0.89 0.88 3h4sA1 SER 1144 H 0.05 0.60 -0.18 -0.55 8.46 8.38 3h4sA1 SER 1144 HA 0.14 0.03 0.45 -0.75 4.49 4.35 3h4sA1 SER 1144 HB2 0.05 0.11 0.15 -0.04 3.95 4.22 3h4sA1 SER 1144 HB3 0.05 -0.06 0.01 -0.04 3.93 3.88 3h4sA1 ALA 1145 H 0.03 0.53 -0.25 -0.55 8.40 8.17 3h4sA1 ALA 1145 HA 0.03 -0.00 0.34 -0.75 4.34 3.96 3h4sA1 ALA 1145 HB3 0.06 0.06 0.01 -0.04 1.41 1.50 3h4sA1 LEU 1146 H 0.02 0.43 -0.33 -0.55 8.37 7.95 3h4sA1 LEU 1146 HA -0.01 0.01 0.36 -0.75 4.35 3.96 3h4sA1 LEU 1146 HB2 -0.04 -0.05 0.03 -0.04 1.64 1.54 3h4sA1 LEU 1146 HB3 0.06 0.16 0.11 -0.04 1.64 1.93 3h4sA1 LEU 1146 HG -0.17 0.04 -0.19 -0.04 1.64 1.28 3h4sA1 LEU 1146 HD13 -0.22 -0.01 -0.06 -0.04 0.93 0.60 3h4sA1 LEU 1146 HD23 -0.33 -0.02 -0.08 -0.04 0.89 0.42 3h4sA1 GLY 1147 H 0.05 0.41 -0.26 -0.55 8.43 8.08 3h4sA1 GLY 1147 HA2 -0.25 0.04 0.36 -0.51 4.01 3.65 3h4sA1 GLY 1147 HA3 -0.15 0.03 0.31 -0.51 4.01 3.69 3h4sA1 ASP 1148 H -0.03 0.55 -0.17 -0.55 8.40 8.21 3h4sA1 ASP 1148 HA -0.06 0.04 0.50 -0.75 4.63 4.35 3h4sA1 ASP 1148 HB2 -0.01 0.08 0.10 -0.04 2.71 2.84 3h4sA1 ASP 1148 HB3 -0.02 -0.06 0.01 -0.04 2.70 2.59 3h4sA1 VAL 1149 H -0.05 0.64 -0.06 -0.55 8.24 8.22 3h4sA1 VAL 1149 HA -0.16 -0.02 0.36 -0.75 4.13 3.56 3h4sA1 VAL 1149 HB -0.03 0.04 0.14 -0.04 2.12 2.23 3h4sA1 VAL 1149 HG13 -0.13 -0.02 -0.22 -0.04 0.97 0.56 3h4sA1 VAL 1149 HG23 -0.04 0.03 -0.01 -0.04 0.95 0.89 3h4sA1 ILE 1150 H -0.09 0.52 -0.18 -0.55 8.25 7.96 3h4sA1 ILE 1150 HA -0.07 0.00 0.27 -0.75 4.18 3.63 3h4sA1 ILE 1150 HB -0.15 0.06 0.09 -0.04 1.89 1.84 3h4sA1 ILE 1150 HG12 -0.08 -0.05 -0.03 -0.04 1.49 1.28 3h4sA1 ILE 1150 HG13 -0.11 0.11 0.08 -0.04 1.21 1.25 3h4sA1 ILE 1150 HG23 -0.12 0.00 -0.14 -0.04 0.93 0.64 3h4sA1 ILE 1150 HD13 -0.20 -0.02 -0.08 -0.04 0.88 0.54 3h4sA1 GLY 1151 H -0.11 0.51 -0.23 -0.55 8.43 8.05 3h4sA1 GLY 1151 HA2 -0.09 0.07 0.33 -0.51 4.01 3.81 3h4sA1 GLY 1151 HA3 -0.08 0.03 0.31 -0.51 4.01 3.76 3h4sA1 ALA 1152 H -0.08 0.66 -0.19 -0.55 8.40 8.25 3h4sA1 ALA 1152 HA -0.05 -0.07 0.44 -0.75 4.34 3.91 3h4sA1 ALA 1152 HB3 -0.07 0.04 0.16 -0.04 1.41 1.50 3h4sA1 LEU 1153 H -0.08 0.52 -0.24 -0.55 8.37 8.02 3h4sA1 LEU 1153 HA -0.05 0.03 0.41 -0.75 4.35 3.98 3h4sA1 LEU 1153 HB2 -0.06 0.20 0.10 -0.04 1.64 1.85 3h4sA1 LEU 1153 HB3 -0.03 -0.10 -0.00 -0.04 1.64 1.47 3h4sA1 LEU 1153 HG -0.12 0.07 -0.05 -0.04 1.64 1.51 3h4sA1 LEU 1153 HD13 0.01 -0.01 -0.31 -0.04 0.93 0.57 3h4sA1 LEU 1153 HD23 -0.00 -0.02 0.01 -0.04 0.89 0.83 3h4sA1 SER 1154 H -0.06 0.41 -0.38 -0.55 8.46 7.88 3h4sA1 SER 1154 HA -0.04 0.09 0.80 -0.75 4.49 4.58 3h4sA1 SER 1154 HB2 -0.05 -0.06 0.07 -0.04 3.95 3.87 3h4sA1 SER 1154 HB3 -0.06 0.03 -0.01 -0.04 3.93 3.85 3h4sA1 SER 1155 H -0.04 0.43 0.05 -0.55 8.46 8.35 3h4sA1 SER 1155 HA -0.04 0.07 0.45 -0.75 4.49 4.22 3h4sA1 SER 1155 HB2 -0.04 0.08 0.14 -0.04 3.95 4.09 3h4sA1 SER 1155 HB3 -0.03 -0.07 0.04 -0.04 3.93 3.83 3h4sA1 GLY 1156 H -0.03 0.22 -0.60 -0.55 8.43 7.47 3h4sA1 GLY 1156 HA2 -0.02 0.06 0.10 -0.51 4.01 3.63 3h4sA1 GLY 1156 HA3 -0.03 0.06 0.43 -0.51 4.01 3.96 3h4sA1 ASN 1157 H -0.03 0.36 -0.04 -0.55 8.53 8.27 3h4sA1 ASN 1157 HA -0.00 0.04 0.59 -0.75 4.76 4.63 3h4sA1 ASN 1157 HB2 -0.02 0.07 0.09 -0.04 2.88 2.98 3h4sA1 ASN 1157 HB3 -0.01 0.10 -0.05 -0.04 2.79 2.79 3h4sA1 ASN 1157 HD21 -0.01 -0.06 0.01 -0.04 7.03 6.94 3h4sA1 ASN 1157 HD22 -0.02 0.05 -0.02 -0.04 7.74 7.71 3h4sA1 GLN 1158 H 0.02 0.09 0.14 -0.55 8.47 8.17 3h4sA1 GLN 1158 HA 0.01 0.19 0.60 -0.75 4.36 4.41 3h4sA1 GLN 1158 HB2 0.03 -0.02 0.11 -0.04 2.15 2.23 3h4sA1 GLN 1158 HB3 0.04 -0.03 -0.09 -0.04 2.02 1.91 3h4sA1 GLN 1158 HG2 0.03 -0.04 0.00 -0.04 2.40 2.35 3h4sA1 GLN 1158 HG3 0.02 0.03 0.04 -0.04 2.39 2.44 3h4sA1 GLN 1158 HE21 0.02 0.09 -0.13 -0.04 6.97 6.91 3h4sA1 GLN 1158 HE22 0.02 -0.05 -0.10 -0.04 7.69 7.51 3h4sA1 HIS 1159 H 0.09 0.03 -0.08 -0.55 8.41 7.91 3h4sA1 HIS 1159 HA -0.02 0.14 0.79 -0.75 4.63 4.79 3h4sA1 HIS 1159 HB2 -0.01 -0.02 -0.00 -0.04 3.26 3.19 3h4sA1 HIS 1159 HB3 -0.03 -0.00 0.08 -0.04 3.20 3.21 3h4sA1 HIS 1159 HD2 0.00 0.01 -0.04 -0.04 6.97 6.90 3h4sA1 HIS 1159 HE1 -0.01 -0.06 -0.14 -0.04 7.75 7.49 3h4sA1 ILE 1160 H -0.38 0.21 0.04 -0.55 8.25 7.58 3h4sA1 ILE 1160 HA -0.24 0.25 0.72 -0.75 4.18 4.15 3h4sA1 ILE 1160 HB -0.61 -0.07 0.11 -0.04 1.89 1.28 3h4sA1 ILE 1160 HG12 -0.14 -0.00 -0.26 -0.04 1.49 1.04 3h4sA1 ILE 1160 HG13 -0.15 0.03 -0.07 -0.04 1.21 0.97 3h4sA1 ILE 1160 HG23 -0.86 0.04 -0.16 -0.04 0.93 -0.09 3h4sA1 ILE 1160 HD13 -0.12 0.08 -0.36 -0.04 0.88 0.43 3h4sA1 PRO 1161 HA -0.04 -0.02 0.38 -0.51 4.44 4.26 3h4sA1 PRO 1161 HB2 0.03 -0.05 0.07 -0.04 2.28 2.28 3h4sA1 PRO 1161 HB3 0.10 0.04 0.02 -0.04 2.02 2.14 3h4sA1 PRO 1161 HG2 -0.06 0.02 -0.06 -0.04 2.03 1.89 3h4sA1 PRO 1161 HG3 0.00 0.06 -0.04 -0.04 2.03 2.01 3h4sA1 PRO 1161 HD2 -0.16 0.19 0.11 -0.04 3.68 3.78 3h4sA1 PRO 1161 HD3 0.01 0.25 0.01 -0.04 3.65 3.88 3h4sA1 TYR 1162 H -0.05 0.44 0.31 -0.55 8.29 8.44 3h4sA1 TYR 1162 HA 0.01 0.17 0.58 -0.75 4.56 4.56 3h4sA1 TYR 1162 HB2 -0.02 -0.03 0.08 -0.04 3.06 3.05 3h4sA1 TYR 1162 HB3 0.01 0.01 -0.12 -0.04 2.98 2.84 3h4sA1 TYR 1162 HD2 -0.02 -0.03 0.02 -0.04 7.15 7.08 3h4sA1 TYR 1162 HE2 -0.01 -0.00 0.03 -0.04 6.85 6.82 3h4sA1 ARG 1163 H 0.09 0.09 0.03 -0.55 8.46 8.11 3h4sA1 ARG 1163 HA 0.09 0.19 0.53 -0.75 4.34 4.39 3h4sA1 ARG 1163 HB2 0.07 0.00 0.05 -0.04 1.90 1.99 3h4sA1 ARG 1163 HB3 0.06 0.02 0.11 -0.04 1.80 1.94 3h4sA1 ARG 1163 HG2 0.06 0.03 -0.04 -0.04 1.67 1.68 3h4sA1 ARG 1163 HG3 0.08 -0.01 -0.03 -0.04 1.67 1.67 3h4sA1 ARG 1163 HD2 0.06 0.01 -0.00 -0.04 3.22 3.25 3h4sA1 ARG 1163 HD3 0.05 -0.01 -0.00 -0.04 3.22 3.22 3h4sA1 ASN 1164 H 0.09 0.19 -0.71 -0.55 8.53 7.55 3h4sA1 ASN 1164 HA 0.07 0.08 0.40 -0.75 4.76 4.57 3h4sA1 ASN 1164 HB2 0.07 0.10 -0.04 -0.04 2.88 2.97 3h4sA1 ASN 1164 HB3 0.08 0.01 0.03 -0.04 2.79 2.86 3h4sA1 ASN 1164 HD21 0.04 -0.00 -0.02 -0.04 7.03 7.01 3h4sA1 ASN 1164 HD22 0.03 0.02 -0.01 -0.04 7.74 7.74 3h4sA1 HIS 1165 H 0.13 0.28 -0.55 -0.55 8.41 7.73 3h4sA1 HIS 1165 HA 0.05 0.10 0.26 -0.75 4.63 4.28 3h4sA1 HIS 1165 HB2 0.05 0.37 -0.12 -0.04 3.26 3.52 3h4sA1 HIS 1165 HB3 0.05 -0.10 -0.11 -0.04 3.20 3.00 3h4sA1 HIS 1165 HD2 0.04 0.09 -0.00 -0.04 6.97 7.04 3h4sA1 HIS 1165 HE1 0.11 0.14 -0.00 -0.04 7.75 7.96 3h4sA1 LYS 1166 H -0.59 0.23 0.09 -0.55 8.42 7.59 3h4sA1 LYS 1166 HA 0.04 0.12 0.45 -0.75 4.32 4.18 3h4sA1 LYS 1166 HB2 -0.04 0.04 0.04 -0.04 1.87 1.87 3h4sA1 LYS 1166 HB3 0.05 0.00 -0.04 -0.04 1.79 1.76 3h4sA1 LYS 1166 HG2 -0.03 0.02 0.02 -0.04 1.46 1.43 3h4sA1 LYS 1166 HG3 -0.17 -0.01 0.05 -0.04 1.46 1.29 3h4sA1 LYS 1166 HD2 -0.04 0.01 -0.12 -0.04 1.69 1.51 3h4sA1 LYS 1166 HD3 0.01 -0.06 -0.06 -0.04 1.68 1.53 3h4sA1 LYS 1166 HE2 -0.02 -0.05 0.05 -0.04 2.99 2.93 3h4sA1 LYS 1166 HE3 -0.05 -0.03 0.08 -0.04 2.99 2.95 3h4sA1 LEU 1167 H 0.92 0.10 -0.22 -0.55 8.37 8.62 3h4sA1 LEU 1167 HA 0.14 0.07 0.30 -0.75 4.35 4.11 3h4sA1 LEU 1167 HB2 -0.04 0.01 0.04 -0.04 1.64 1.61 3h4sA1 LEU 1167 HB3 -0.00 -0.01 0.02 -0.04 1.64 1.61 3h4sA1 LEU 1167 HG 0.02 0.06 -0.39 -0.04 1.64 1.29 3h4sA1 LEU 1167 HD13 -0.09 -0.01 -0.06 -0.04 0.93 0.73 3h4sA1 LEU 1167 HD23 -0.31 0.05 -0.15 -0.04 0.89 0.44 3h4sA1 THR 1168 H 0.16 0.13 -0.29 -0.55 8.28 7.74 3h4sA1 THR 1168 HA 0.14 0.08 0.33 -0.75 4.39 4.19 3h4sA1 THR 1168 HB 0.25 0.03 0.04 -0.04 4.32 4.59 3h4sA1 THR 1168 HG23 0.07 0.03 -0.28 -0.04 1.22 1.01 3h4sA1 MET 1169 H 0.12 0.15 -0.40 -0.55 8.47 7.79 3h4sA1 MET 1169 HA 0.02 0.06 0.45 -0.75 4.52 4.30 3h4sA1 MET 1169 HB2 0.06 -0.04 0.21 -0.04 2.15 2.34 3h4sA1 MET 1169 HB3 0.03 -0.03 -0.07 -0.04 2.03 1.92 3h4sA1 MET 1169 HG2 0.05 -0.04 -0.13 -0.04 2.63 2.47 3h4sA1 MET 1169 HG3 0.09 0.26 -0.10 -0.04 2.56 2.77 3h4sA1 MET 1169 HE3 0.02 -0.00 -0.02 -0.04 2.10 2.05 3h4sA1 LEU 1170 H 0.07 0.75 -0.03 -0.55 8.37 8.62 3h4sA1 LEU 1170 HA 0.02 -0.02 0.27 -0.75 4.35 3.88 3h4sA1 LEU 1170 HB2 0.07 -0.03 0.03 -0.04 1.64 1.67 3h4sA1 LEU 1170 HB3 0.08 0.15 0.05 -0.04 1.64 1.89 3h4sA1 LEU 1170 HG 0.08 0.02 -0.24 -0.04 1.64 1.46 3h4sA1 LEU 1170 HD13 0.08 -0.02 -0.10 -0.04 0.93 0.85 3h4sA1 LEU 1170 HD23 0.11 -0.02 -0.14 -0.04 0.89 0.80 3h4sA1 MET 1171 H 0.06 0.29 -0.53 -0.55 8.47 7.75 3h4sA1 MET 1171 HA 0.01 0.15 0.70 -0.75 4.52 4.62 3h4sA1 MET 1171 HB2 0.17 0.05 -0.08 -0.04 2.15 2.26 3h4sA1 MET 1171 HB3 0.13 -0.03 0.00 -0.04 2.03 2.10 3h4sA1 MET 1171 HG2 0.12 0.29 -0.05 -0.04 2.63 2.95 3h4sA1 MET 1171 HG3 0.19 -0.05 -0.13 -0.04 2.56 2.52 3h4sA1 MET 1171 HE3 -0.12 -0.00 -0.13 -0.04 2.10 1.80 3h4sA1 SER 1172 H -0.09 0.42 -0.56 -0.55 8.46 7.68 3h4sA1 SER 1172 HA -0.34 0.07 0.33 -0.75 4.49 3.81 3h4sA1 SER 1172 HB2 -1.08 -0.06 0.06 -0.04 3.95 2.82 3h4sA1 SER 1172 HB3 -0.53 0.09 0.22 -0.04 3.93 3.66 3h4sA1 ASP 1173 H -0.09 0.10 -0.42 -0.55 8.40 7.44 3h4sA1 ASP 1173 HA -0.07 0.19 0.53 -0.75 4.63 4.52 3h4sA1 ASP 1173 HB2 -0.02 0.01 0.09 -0.04 2.71 2.75 3h4sA1 ASP 1173 HB3 -0.05 0.14 0.14 -0.04 2.70 2.89 3h4sA1 SER 1174 H -0.01 0.53 -0.40 -0.55 8.46 8.03 3h4sA1 SER 1174 HA -0.00 0.16 0.76 -0.75 4.49 4.66 3h4sA1 SER 1174 HB2 -0.00 0.04 -0.06 -0.04 3.95 3.88 3h4sA1 SER 1174 HB3 -0.03 0.01 -0.06 -0.04 3.93 3.80 3h4sA1 LEU 1175 H 0.05 0.34 -0.40 -0.55 8.37 7.81 3h4sA1 LEU 1175 HA 0.08 0.16 0.78 -0.75 4.35 4.62 3h4sA1 LEU 1175 HB2 0.26 0.03 0.07 -0.04 1.64 1.96 3h4sA1 LEU 1175 HB3 0.15 -0.02 -0.07 -0.04 1.64 1.66 3h4sA1 LEU 1175 HG 0.18 0.02 -0.47 -0.04 1.64 1.34 3h4sA1 LEU 1175 HD13 0.18 -0.03 -0.18 -0.04 0.93 0.86 3h4sA1 LEU 1175 HD23 0.10 0.01 -0.05 -0.04 0.89 0.91 3h4sA1 GLY 1176 H 0.04 0.30 -0.04 -0.55 8.43 8.18 3h4sA1 GLY 1176 HA2 0.04 0.07 0.21 -0.51 4.01 3.82 3h4sA1 GLY 1176 HA3 0.10 0.18 0.90 -0.51 4.01 4.68 3h4sA1 GLY 1177 H 0.05 0.14 0.11 -0.55 8.43 8.19 3h4sA1 GLY 1177 HA2 0.02 0.10 0.32 -0.51 4.01 3.93 3h4sA1 GLY 1177 HA3 0.04 -0.03 0.38 -0.51 4.01 3.89 3h4sA1 ASN 1178 H 0.05 0.04 0.05 -0.55 8.53 8.12 3h4sA1 ASN 1178 HA 0.02 0.16 0.72 -0.75 4.76 4.91 3h4sA1 ASN 1178 HB2 0.07 0.01 0.05 -0.04 2.88 2.96 3h4sA1 ASN 1178 HB3 0.03 0.04 0.09 -0.04 2.79 2.91 3h4sA1 ASN 1178 HD21 0.08 -0.01 0.04 -0.04 7.03 7.10 3h4sA1 ASN 1178 HD22 0.09 0.04 0.06 -0.04 7.74 7.89 3h4sA1 ALA 1179 H 0.02 -0.03 -0.14 -0.55 8.40 7.71 3h4sA1 ALA 1179 HA 0.01 -0.00 0.46 -0.75 4.34 4.05 3h4sA1 ALA 1179 HB3 0.01 0.04 -0.11 -0.04 1.41 1.31 3h4sA1 LYS 1180 H -0.08 0.59 0.42 -0.55 8.42 8.80 3h4sA1 LYS 1180 HA -0.11 0.23 0.98 -0.75 4.32 4.66 3h4sA1 LYS 1180 HB2 -0.15 -0.12 0.22 -0.04 1.87 1.77 3h4sA1 LYS 1180 HB3 -0.13 0.00 0.08 -0.04 1.79 1.70 3h4sA1 LYS 1180 HG2 -0.36 0.00 0.01 -0.04 1.46 1.07 3h4sA1 LYS 1180 HG3 -0.33 -0.10 -0.03 -0.04 1.46 0.96 3h4sA1 LYS 1180 HD2 -0.19 0.00 -0.09 -0.04 1.69 1.37 3h4sA1 LYS 1180 HD3 -0.28 0.12 -0.07 -0.04 1.68 1.40 3h4sA1 LYS 1180 HE2 -0.50 0.01 -0.08 -0.04 2.99 2.38 3h4sA1 LYS 1180 HE3 -1.48 0.04 0.01 -0.04 2.99 1.52 3h4sA1 THR 1181 H -0.05 0.47 0.37 -0.55 8.28 8.53 3h4sA1 THR 1181 HA -0.02 0.22 1.31 -0.75 4.39 5.14 3h4sA1 THR 1181 HB 0.00 -0.02 0.17 -0.04 4.32 4.44 3h4sA1 THR 1181 HG23 0.20 -0.03 -0.07 -0.04 1.22 1.28 3h4sA1 LEU 1182 H 0.00 0.67 0.46 -0.55 8.37 8.95 3h4sA1 LEU 1182 HA -0.16 0.31 1.09 -0.75 4.35 4.83 3h4sA1 LEU 1182 HB2 -0.20 0.03 -0.07 -0.04 1.64 1.36 3h4sA1 LEU 1182 HB3 -0.13 -0.03 0.15 -0.04 1.64 1.58 3h4sA1 LEU 1182 HG -0.47 -0.07 -0.38 -0.04 1.64 0.68 3h4sA1 LEU 1182 HD13 -1.06 0.03 -0.19 -0.04 0.93 -0.33 3h4sA1 LEU 1182 HD23 -0.23 -0.01 -0.08 -0.04 0.89 0.53 3h4sA1 MET 1183 H -0.16 0.81 0.37 -0.55 8.47 8.95 3h4sA1 MET 1183 HA 0.19 0.09 1.21 -0.75 4.52 5.25 3h4sA1 MET 1183 HB2 -0.01 0.01 -0.07 -0.04 2.15 2.04 3h4sA1 MET 1183 HB3 -0.06 0.07 0.07 -0.04 2.03 2.07 3h4sA1 MET 1183 HG2 0.04 -0.03 -0.52 -0.04 2.63 2.08 3h4sA1 MET 1183 HG3 0.16 -0.06 -0.11 -0.04 2.56 2.51 3h4sA1 MET 1183 HE3 -0.15 -0.01 -0.12 -0.04 2.10 1.78 3h4sA1 PHE 1184 H 0.35 0.70 0.32 -0.55 8.34 9.16 3h4sA1 PHE 1184 HA 0.13 0.26 0.95 -0.75 4.62 5.21 3h4sA1 PHE 1184 HB2 0.13 0.08 0.37 -0.04 3.15 3.69 3h4sA1 PHE 1184 HB3 0.14 -0.07 -0.02 -0.04 3.06 3.07 3h4sA1 PHE 1184 HD2 0.17 0.08 -0.10 -0.04 7.28 7.39 3h4sA1 PHE 1184 HE2 0.20 -0.00 -0.14 -0.04 7.38 7.39 3h4sA1 PHE 1184 HZ 0.28 0.03 -0.16 -0.04 7.32 7.42 3h4sA1 VAL 1185 H 0.06 0.83 0.34 -0.55 8.24 8.92 3h4sA1 VAL 1185 HA 0.19 0.20 1.02 -0.75 4.13 4.78 3h4sA1 VAL 1185 HB -0.08 0.02 -0.06 -0.04 2.12 1.97 3h4sA1 VAL 1185 HG13 -0.34 0.02 -0.01 -0.04 0.97 0.60 3h4sA1 VAL 1185 HG23 0.08 -0.00 -0.26 -0.04 0.95 0.72 3h4sA1 ASN 1186 H 0.17 0.61 0.15 -0.55 8.53 8.92 3h4sA1 ASN 1186 HA 0.14 0.25 0.74 -0.75 4.76 5.14 3h4sA1 ASN 1186 HB2 0.09 -0.09 -0.19 -0.04 2.88 2.66 3h4sA1 ASN 1186 HB3 0.09 0.10 -0.47 -0.04 2.79 2.46 3h4sA1 ASN 1186 HD21 0.11 -0.01 -0.16 -0.04 7.03 6.93 3h4sA1 ASN 1186 HD22 0.14 0.12 -0.16 -0.04 7.74 7.79 3h4sA1 VAL 1187 H 0.08 0.66 0.36 -0.55 8.24 8.79 3h4sA1 VAL 1187 HA 0.04 -0.02 0.88 -0.75 4.13 4.27 3h4sA1 VAL 1187 HB 0.04 0.06 -0.45 -0.04 2.12 1.72 3h4sA1 VAL 1187 HG13 0.04 0.02 -0.26 -0.04 0.97 0.73 3h4sA1 VAL 1187 HG23 0.02 0.02 0.02 -0.04 0.95 0.97 3h4sA1 SER 1188 H 0.02 0.08 0.15 -0.55 8.46 8.16 3h4sA1 SER 1188 HA 0.02 0.31 0.85 -0.75 4.49 4.92 3h4sA1 SER 1188 HB2 0.01 0.08 0.02 -0.04 3.95 4.01 3h4sA1 SER 1188 HB3 0.02 -0.04 0.12 -0.04 3.93 3.99 3h4sA1 PRO 1189 HA 0.03 0.16 0.58 -0.51 4.44 4.70 3h4sA1 PRO 1189 HB2 0.03 -0.08 0.13 -0.04 2.28 2.32 3h4sA1 PRO 1189 HB3 0.04 0.07 0.06 -0.04 2.02 2.15 3h4sA1 PRO 1189 HG2 0.02 -0.08 -0.07 -0.04 2.03 1.86 3h4sA1 PRO 1189 HG3 0.02 0.12 0.04 -0.04 2.03 2.17 3h4sA1 PRO 1189 HD2 0.01 0.08 0.20 -0.04 3.68 3.93 3h4sA1 PRO 1189 HD3 0.03 0.26 0.24 -0.04 3.65 4.14 3h4sA1 ALA 1190 H 0.02 0.03 -0.32 -0.55 8.40 7.58 3h4sA1 ALA 1190 HA 0.02 0.22 0.40 -0.75 4.34 4.23 3h4sA1 ALA 1190 HB3 0.02 -0.02 0.04 -0.04 1.41 1.41 3h4sA1 GLU 1191 H 0.03 0.33 0.27 -0.55 8.60 8.67 3h4sA1 GLU 1191 HA 0.05 0.13 0.47 -0.75 4.29 4.18 3h4sA1 GLU 1191 HB2 0.03 0.14 0.20 -0.04 2.09 2.42 3h4sA1 GLU 1191 HB3 0.02 -0.08 0.17 -0.04 1.99 2.06 3h4sA1 GLU 1191 HG2 0.02 -0.05 -0.11 -0.04 2.34 2.16 3h4sA1 GLU 1191 HG3 0.03 0.06 0.07 -0.04 2.34 2.46 3h4sA1 SER 1192 H 0.02 0.07 -0.18 -0.55 8.46 7.82 3h4sA1 SER 1192 HA 0.03 0.14 0.43 -0.75 4.49 4.33 3h4sA1 SER 1192 HB2 0.02 0.04 0.11 -0.04 3.95 4.08 3h4sA1 SER 1192 HB3 0.01 0.04 0.09 -0.04 3.93 4.04 3h4sA1 ASN 1193 H 0.04 0.49 -0.67 -0.55 8.53 7.85 3h4sA1 ASN 1193 HA 0.05 0.18 0.95 -0.75 4.76 5.18 3h4sA1 ASN 1193 HB2 0.03 0.15 -0.03 -0.04 2.88 2.98 3h4sA1 ASN 1193 HB3 0.03 -0.10 0.13 -0.04 2.79 2.81 3h4sA1 ASN 1193 HD21 0.02 0.01 -0.08 -0.04 7.03 6.94 3h4sA1 ASN 1193 HD22 0.03 0.02 0.01 -0.04 7.74 7.75 3h4sA1 LEU 1194 H 0.08 0.47 -0.07 -0.55 8.37 8.31 3h4sA1 LEU 1194 HA 0.08 0.07 0.30 -0.75 4.35 4.04 3h4sA1 LEU 1194 HB2 0.12 0.21 0.23 -0.04 1.64 2.16 3h4sA1 LEU 1194 HB3 0.28 -0.01 -0.04 -0.04 1.64 1.82 3h4sA1 LEU 1194 HG 0.11 -0.02 0.04 -0.04 1.64 1.73 3h4sA1 LEU 1194 HD13 0.33 0.06 0.01 -0.04 0.93 1.29 3h4sA1 LEU 1194 HD23 0.00 -0.01 0.00 -0.04 0.89 0.85 3h4sA1 ASP 1195 H 0.18 0.13 -0.40 -0.55 8.40 7.76 3h4sA1 ASP 1195 HA 0.51 0.12 0.44 -0.75 4.63 4.93 3h4sA1 ASP 1195 HB2 0.16 0.03 0.07 -0.04 2.71 2.93 3h4sA1 ASP 1195 HB3 0.16 -0.01 -0.00 -0.04 2.70 2.80 3h4sA1 GLU 1196 H 0.10 0.19 -0.01 -0.55 8.60 8.33 3h4sA1 GLU 1196 HA 0.07 0.08 0.50 -0.75 4.29 4.19 3h4sA1 GLU 1196 HB2 0.05 0.09 0.19 -0.04 2.09 2.37 3h4sA1 GLU 1196 HB3 0.03 -0.07 0.06 -0.04 1.99 1.97 3h4sA1 GLU 1196 HG2 0.05 0.03 0.08 -0.04 2.34 2.47 3h4sA1 GLU 1196 HG3 0.02 -0.01 0.10 -0.04 2.34 2.41 3h4sA1 THR 1197 H 0.07 0.66 -0.09 -0.55 8.28 8.36 3h4sA1 THR 1197 HA 0.02 -0.03 0.44 -0.75 4.39 4.07 3h4sA1 THR 1197 HB 0.01 0.04 0.03 -0.04 4.32 4.37 3h4sA1 THR 1197 HG23 -0.08 0.01 -0.28 -0.04 1.22 0.82 3h4sA1 TYR 1198 H 0.11 0.53 -0.29 -0.55 8.29 8.09 3h4sA1 TYR 1198 HA -0.22 0.04 0.41 -0.75 4.56 4.03 3h4sA1 TYR 1198 HB2 -0.27 0.12 0.15 -0.04 3.06 3.02 3h4sA1 TYR 1198 HB3 -0.25 0.11 0.16 -0.04 2.98 2.96 3h4sA1 TYR 1198 HD2 -0.63 -0.02 0.01 -0.04 7.15 6.47 3h4sA1 TYR 1198 HE2 -0.49 -0.00 -0.03 -0.04 6.85 6.29 3h4sA1 ASN 1199 H 0.04 0.35 -0.18 -0.55 8.53 8.19 3h4sA1 ASN 1199 HA -0.14 0.06 0.44 -0.75 4.76 4.37 3h4sA1 ASN 1199 HB2 0.04 0.03 0.17 -0.04 2.88 3.08 3h4sA1 ASN 1199 HB3 0.04 -0.01 0.00 -0.04 2.79 2.77 3h4sA1 ASN 1199 HD21 0.08 -0.03 -0.04 -0.04 7.03 7.00 3h4sA1 ASN 1199 HD22 0.05 -0.09 -0.00 -0.04 7.74 7.66 3h4sA1 SER 1200 H 0.04 0.53 -0.17 -0.55 8.46 8.31 3h4sA1 SER 1200 HA 0.26 0.00 0.37 -0.75 4.49 4.37 3h4sA1 SER 1200 HB2 0.06 0.13 0.14 -0.04 3.95 4.24 3h4sA1 SER 1200 HB3 0.17 0.01 -0.07 -0.04 3.93 4.00 3h4sA1 LEU 1201 H -0.04 0.59 -0.13 -0.55 8.37 8.26 3h4sA1 LEU 1201 HA -0.01 0.01 0.30 -0.75 4.35 3.90 3h4sA1 LEU 1201 HB2 -0.30 0.11 0.07 -0.04 1.64 1.48 3h4sA1 LEU 1201 HB3 -1.07 -0.02 -0.07 -0.04 1.64 0.44 3h4sA1 LEU 1201 HG -0.09 0.25 0.02 -0.04 1.64 1.77 3h4sA1 LEU 1201 HD13 -0.19 -0.02 -0.17 -0.04 0.93 0.51 3h4sA1 LEU 1201 HD23 0.02 -0.03 -0.12 -0.04 0.89 0.72 3h4sA1 LEU 1202 H -0.08 0.39 -0.40 -0.55 8.37 7.73 3h4sA1 LEU 1202 HA 0.06 0.05 0.37 -0.75 4.35 4.07 3h4sA1 LEU 1202 HB2 -0.14 0.08 0.17 -0.04 1.64 1.71 3h4sA1 LEU 1202 HB3 -0.11 -0.03 -0.02 -0.04 1.64 1.43 3h4sA1 LEU 1202 HG -0.57 0.23 0.06 -0.04 1.64 1.32 3h4sA1 LEU 1202 HD13 -0.58 -0.03 -0.03 -0.04 0.93 0.24 3h4sA1 LEU 1202 HD23 -0.05 -0.01 -0.02 -0.04 0.89 0.76 3h4sA1 TYR 1203 H 0.07 0.52 -0.06 -0.55 8.29 8.26 3h4sA1 TYR 1203 HA -0.13 0.02 0.41 -0.75 4.56 4.11 3h4sA1 TYR 1203 HB2 -0.10 0.02 0.13 -0.04 3.06 3.07 3h4sA1 TYR 1203 HB3 -0.30 0.09 0.18 -0.04 2.98 2.90 3h4sA1 TYR 1203 HD2 -0.46 0.01 -0.17 -0.04 7.15 6.49 3h4sA1 TYR 1203 HE2 -0.28 0.01 -0.13 -0.04 6.85 6.41 3h4sA1 ALA 1204 H 0.04 0.69 -0.13 -0.55 8.40 8.45 3h4sA1 ALA 1204 HA -0.08 -0.01 0.28 -0.75 4.34 3.77 3h4sA1 ALA 1204 HB3 -0.06 -0.01 -0.02 -0.04 1.41 1.28 3h4sA1 SER 1205 H 0.14 0.50 -0.28 -0.55 8.46 8.26 3h4sA1 SER 1205 HA 0.18 0.01 0.46 -0.75 4.49 4.38 3h4sA1 SER 1205 HB2 0.10 0.08 0.20 -0.04 3.95 4.29 3h4sA1 SER 1205 HB3 0.02 -0.04 0.05 -0.04 3.93 3.93 3h4sA1 ARG 1206 H -0.08 0.46 -0.13 -0.55 8.46 8.15 3h4sA1 ARG 1206 HA -0.09 0.03 0.46 -0.75 4.34 3.99 3h4sA1 ARG 1206 HB2 -0.25 0.09 0.17 -0.04 1.90 1.87 3h4sA1 ARG 1206 HB3 -0.17 -0.04 -0.02 -0.04 1.80 1.53 3h4sA1 ARG 1206 HG2 -0.08 -0.03 0.03 -0.04 1.67 1.55 3h4sA1 ARG 1206 HG3 -0.09 0.13 0.06 -0.04 1.67 1.72 3h4sA1 ARG 1206 HD2 -0.11 0.00 -0.01 -0.04 3.22 3.06 3h4sA1 ARG 1206 HD3 -0.08 -0.07 -0.02 -0.04 3.22 3.01 3h4sA1 VAL 1207 H -0.23 0.37 -0.18 -0.55 8.24 7.64 3h4sA1 VAL 1207 HA -0.20 -0.03 0.27 -0.75 4.13 3.42 3h4sA1 VAL 1207 HB -0.17 0.13 0.05 -0.04 2.12 2.09 3h4sA1 VAL 1207 HG13 -0.16 -0.03 -0.20 -0.04 0.97 0.54 3h4sA1 VAL 1207 HG23 -0.51 0.02 -0.05 -0.04 0.95 0.38 3h4sA1 ARG 1208 H -0.04 0.28 -0.31 -0.55 8.46 7.84 3h4sA1 ARG 1208 HA -0.03 0.13 0.47 -0.75 4.34 4.15 3h4sA1 ARG 1208 HB2 0.01 0.18 0.22 -0.04 1.90 2.28 3h4sA1 ARG 1208 HB3 -0.02 -0.06 0.06 -0.04 1.80 1.73 3h4sA1 ARG 1208 HG2 0.06 -0.03 0.11 -0.04 1.67 1.77 3h4sA1 ARG 1208 HG3 0.20 -0.03 0.13 -0.04 1.67 1.94 3h4sA1 ARG 1208 HD2 -0.01 0.09 0.09 -0.04 3.22 3.35 3h4sA1 ARG 1208 HD3 0.07 -0.26 0.16 -0.04 3.22 3.16 3h4sA1 THR 1209 H -0.06 0.30 0.44 -0.55 8.28 8.41 3h4sA1 THR 1209 HA -0.06 0.09 0.66 -0.75 4.39 4.32 3h4sA1 THR 1209 HB -0.06 -0.06 -0.04 -0.04 4.32 4.12 3h4sA1 THR 1209 HG23 -0.08 0.00 -0.31 -0.04 1.22 0.80 3h4sA1 ILE 1210 H -0.05 0.23 0.13 -0.55 8.25 8.01 3h4sA1 ILE 1210 HA -0.05 0.15 0.96 -0.75 4.18 4.49 3h4sA1 ILE 1210 HB -0.05 -0.07 0.17 -0.04 1.89 1.91 3h4sA1 ILE 1210 HG12 -0.05 0.08 0.01 -0.04 1.49 1.48 3h4sA1 ILE 1210 HG13 -0.06 -0.07 -0.16 -0.04 1.21 0.88 3h4sA1 ILE 1210 HG23 -0.04 0.03 -0.14 -0.04 0.93 0.73 3h4sA1 ILE 1210 HD13 -0.05 -0.02 -0.02 -0.04 0.88 0.75 3h4sA1 VAL 1211 H -0.04 0.57 0.13 -0.55 8.24 8.35 3h4sA1 VAL 1211 HA -0.03 0.01 0.29 -0.75 4.13 3.64 3h4sA1 VAL 1211 HB -0.02 0.06 0.15 -0.04 2.12 2.27 3h4sA1 VAL 1211 HG13 -0.00 -0.03 -0.23 -0.04 0.97 0.66 3h4sA1 VAL 1211 HG23 -0.02 -0.01 -0.25 -0.04 0.95 0.63 3h4sA1 ASN 1212 H -0.03 0.47 0.48 -0.55 8.53 8.91 3h4sA1 ASN 1212 HA -0.02 0.06 0.73 -0.75 4.76 4.77 3h4sA1 ASN 1212 HB2 -0.03 0.08 0.16 -0.04 2.88 3.05 3h4sA1 ASN 1212 HB3 -0.03 -0.02 0.08 -0.04 2.79 2.78 3h4sA1 ASN 1212 HD21 -0.03 0.08 -0.03 -0.04 7.03 7.02 3h4sA1 ASN 1212 HD22 -0.03 -0.04 0.04 -0.04 7.74 7.68 3h4sA1 ASP 1213 H -0.01 0.14 0.15 -0.55 8.40 8.14 3h4sA1 ASP 1213 HA 0.00 0.20 0.80 -0.75 4.63 4.87 3h4sA1 ASP 1213 HB2 0.01 0.10 0.09 -0.04 2.71 2.86 3h4sA1 ASP 1213 HB3 0.00 -0.03 0.21 -0.04 2.70 2.85 3h4sA1 PRO 1214 HA -0.01 0.16 0.30 -0.51 4.44 4.38 3h4sA1 PRO 1214 HB2 0.01 -0.07 -0.03 -0.04 2.28 2.14 3h4sA1 PRO 1214 HB3 0.00 0.04 -0.18 -0.04 2.02 1.85 3h4sA1 PRO 1214 HG2 0.00 0.03 0.01 -0.04 2.03 2.04 3h4sA1 PRO 1214 HG3 -0.01 0.11 -0.13 -0.04 2.03 1.96 3h4sA1 PRO 1214 HD2 0.01 -0.02 0.21 -0.04 3.68 3.84 3h4sA1 PRO 1214 HD3 -0.00 0.51 0.37 -0.04 3.65 4.48 3h4sA1 SER 1215 H 0.02 0.08 -0.23 -0.55 8.46 7.78 3h4sA1 SER 1215 HA 0.03 0.11 0.49 -0.75 4.49 4.36 3h4sA1 SER 1215 HB2 0.03 -0.02 0.09 -0.04 3.95 4.00 3h4sA1 SER 1215 HB3 0.02 -0.01 0.04 -0.04 3.93 3.94 3h4sA1 LYS 1216 H 0.02 0.38 -0.44 -0.55 8.42 7.82 3h4sA1 LYS 1216 HA 0.04 0.04 0.77 -0.75 4.32 4.42 3h4sA1 LYS 1216 HB2 0.01 0.15 0.22 -0.04 1.87 2.21 3h4sA1 LYS 1216 HB3 0.02 -0.02 0.03 -0.04 1.79 1.77 3h4sA1 LYS 1216 HG2 0.02 -0.10 -0.05 -0.04 1.46 1.29 3h4sA1 LYS 1216 HG3 0.01 0.01 0.03 -0.04 1.46 1.47 3h4sA1 LYS 1216 HD2 0.02 0.01 0.02 -0.04 1.69 1.70 3h4sA1 LYS 1216 HD3 0.02 0.01 -0.13 -0.04 1.68 1.55 3h4sA1 LYS 1216 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 3h4sA1 LYS 1216 HE3 0.02 -0.00 -0.03 -0.04 2.99 2.94 3h4sA1 HIS 1217 H 0.13 0.14 0.07 -0.55 8.41 8.21 3h4sA1 HIS 1217 HA 0.00 0.14 0.59 -0.75 4.63 4.60 3h4sA1 HIS 1217 HB2 0.00 0.04 0.05 -0.04 3.26 3.32 3h4sA1 HIS 1217 HB3 0.00 -0.07 0.07 -0.04 3.20 3.16 3h4sA1 HIS 1217 HD2 0.00 0.00 0.02 -0.04 6.97 6.95 3h4sA1 HIS 1217 HE1 0.00 -0.06 0.01 -0.04 7.75 7.66 3h4sA1 ILE 1218 H -0.25 0.13 0.15 -0.55 8.25 7.73 3h4sA1 ILE 1218 HA 0.04 0.02 0.45 -0.75 4.18 3.95 3h4sA1 ILE 1218 HB -0.05 0.09 0.13 -0.04 1.89 2.02 3h4sA1 ILE 1218 HG12 0.05 0.06 -0.14 -0.04 1.49 1.41 3h4sA1 ILE 1218 HG13 0.02 -0.08 0.06 -0.04 1.21 1.18 3h4sA1 ILE 1218 HG23 -0.04 -0.01 0.02 -0.04 0.93 0.86 3h4sA1 ILE 1218 HD13 0.00 0.01 -0.07 -0.04 0.88 0.79 3h4sA1 SER 1219 H 0.05 0.06 0.18 -0.55 8.46 8.22 3h4sA1 SER 1219 HA 0.06 0.23 0.51 -0.75 4.49 4.53 3h4sA1 SER 1219 HB2 0.02 -0.03 0.19 -0.04 3.95 4.08 3h4sA1 SER 1219 HB3 0.03 0.17 0.15 -0.04 3.93 4.24 3h4sA1 SER 1220 H 0.01 0.20 0.20 -0.55 8.46 8.33 3h4sA1 SER 1220 HA 0.03 0.18 0.50 -0.75 4.49 4.45 3h4sA1 SER 1220 HB2 0.00 -0.01 0.19 -0.04 3.95 4.10 3h4sA1 SER 1220 HB3 0.01 0.03 -0.02 -0.04 3.93 3.90 3h4sA1 LYS 1221 H 0.01 0.16 0.00 -0.55 8.42 8.04 3h4sA1 LYS 1221 HA 0.01 0.16 0.64 -0.75 4.32 4.37 3h4sA1 LYS 1221 HB2 0.00 0.05 0.16 -0.04 1.87 2.04 3h4sA1 LYS 1221 HB3 0.00 0.03 0.10 -0.04 1.79 1.88 3h4sA1 LYS 1221 HG2 0.01 -0.04 0.05 -0.04 1.46 1.44 3h4sA1 LYS 1221 HG3 0.00 0.04 -0.16 -0.04 1.46 1.31 3h4sA1 LYS 1221 HD2 0.00 0.01 0.02 -0.04 1.69 1.68 3h4sA1 LYS 1221 HD3 0.00 0.01 0.03 -0.04 1.68 1.68 3h4sA1 LYS 1221 HE2 0.00 0.01 0.00 -0.04 2.99 2.96 3h4sA1 LYS 1221 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 3h4sA1 GLU 1222 H 0.02 0.15 -0.61 -0.55 8.60 7.61 3h4sA1 GLU 1222 HA 0.01 0.14 0.61 -0.75 4.29 4.30 3h4sA1 GLU 1222 HB2 0.02 0.12 0.06 -0.04 2.09 2.25 3h4sA1 GLU 1222 HB3 0.01 0.07 0.04 -0.04 1.99 2.07 3h4sA1 GLU 1222 HG2 0.00 0.07 0.01 -0.04 2.34 2.39 3h4sA1 GLU 1222 HG3 0.01 -0.12 -0.04 -0.04 2.34 2.16 3h4sA1 MET 1223 H 0.03 0.31 -0.18 -0.55 8.47 8.08 3h4sA1 MET 1223 HA 0.03 0.09 0.52 -0.75 4.52 4.41 3h4sA1 MET 1223 HB2 0.03 0.13 0.20 -0.04 2.15 2.47 3h4sA1 MET 1223 HB3 0.03 -0.03 0.04 -0.04 2.03 2.04 3h4sA1 MET 1223 HG2 0.04 -0.02 0.02 -0.04 2.63 2.63 3h4sA1 MET 1223 HG3 0.06 0.12 -0.04 -0.04 2.56 2.66 3h4sA1 MET 1223 HE3 0.04 -0.01 0.00 -0.04 2.10 2.10 3h4sA1 VAL 1224 H 0.02 0.19 -0.33 -0.55 8.24 7.57 3h4sA1 VAL 1224 HA 0.02 0.08 0.44 -0.75 4.13 3.92 3h4sA1 VAL 1224 HB 0.01 0.06 0.15 -0.04 2.12 2.30 3h4sA1 VAL 1224 HG13 0.01 0.00 -0.09 -0.04 0.97 0.85 3h4sA1 VAL 1224 HG23 0.01 0.07 0.03 -0.04 0.95 1.02 3h4sA1 ARG 1225 H 0.01 0.35 -0.18 -0.55 8.46 8.09 3h4sA1 ARG 1225 HA 0.01 0.04 0.39 -0.75 4.34 4.03 3h4sA1 ARG 1225 HB2 0.00 0.05 0.16 -0.04 1.90 2.08 3h4sA1 ARG 1225 HB3 0.00 0.07 0.17 -0.04 1.80 1.99 3h4sA1 ARG 1225 HG2 -0.00 -0.04 -0.08 -0.04 1.67 1.51 3h4sA1 ARG 1225 HG3 -0.01 -0.01 0.04 -0.04 1.67 1.65 3h4sA1 ARG 1225 HD2 -0.01 0.03 -0.02 -0.04 3.22 3.18 3h4sA1 ARG 1225 HD3 -0.02 0.00 -0.02 -0.04 3.22 3.15 3h4sA1 LEU 1226 H 0.02 0.51 -0.33 -0.55 8.37 8.02 3h4sA1 LEU 1226 HA 0.03 0.01 0.35 -0.75 4.35 3.99 3h4sA1 LEU 1226 HB2 0.02 0.12 0.16 -0.04 1.64 1.90 3h4sA1 LEU 1226 HB3 0.03 0.04 0.18 -0.04 1.64 1.85 3h4sA1 LEU 1226 HG 0.06 -0.05 -0.17 -0.04 1.64 1.45 3h4sA1 LEU 1226 HD13 0.04 -0.01 0.03 -0.04 0.93 0.95 3h4sA1 LEU 1226 HD23 0.03 0.00 -0.00 -0.04 0.89 0.88 3h4sA1 LYS 1227 H 0.04 0.57 -0.25 -0.55 8.42 8.22 3h4sA1 LYS 1227 HA 0.05 -0.01 0.45 -0.75 4.32 4.06 3h4sA1 LYS 1227 HB2 0.03 0.10 0.18 -0.04 1.87 2.15 3h4sA1 LYS 1227 HB3 0.03 0.12 0.18 -0.04 1.79 2.07 3h4sA1 LYS 1227 HG2 0.03 -0.04 -0.11 -0.04 1.46 1.30 3h4sA1 LYS 1227 HG3 0.03 -0.03 0.07 -0.04 1.46 1.49 3h4sA1 LYS 1227 HD2 0.02 0.00 0.01 -0.04 1.69 1.69 3h4sA1 LYS 1227 HD3 0.02 0.00 0.00 -0.04 1.68 1.67 3h4sA1 LYS 1227 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.94 3h4sA1 LYS 1227 HE3 0.02 -0.00 0.00 -0.04 2.99 2.96 3h4sA1 LYS 1228 H 0.04 0.51 -0.23 -0.55 8.42 8.18 3h4sA1 LYS 1228 HA 0.06 -0.00 0.50 -0.75 4.32 4.12 3h4sA1 LYS 1228 HB2 0.02 0.15 0.15 -0.04 1.87 2.15 3h4sA1 LYS 1228 HB3 0.02 -0.06 0.07 -0.04 1.79 1.77 3h4sA1 LYS 1228 HG2 0.02 -0.06 0.03 -0.04 1.46 1.42 3h4sA1 LYS 1228 HG3 0.02 0.20 0.09 -0.04 1.46 1.73 3h4sA1 LYS 1228 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.63 3h4sA1 LYS 1228 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.62 3h4sA1 LYS 1228 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 3h4sA1 LYS 1228 HE3 0.01 -0.00 -0.06 -0.04 2.99 2.89 3h4sA1 LEU 1229 H 0.06 0.47 -0.16 -0.55 8.37 8.20 3h4sA1 LEU 1229 HA 0.12 0.03 0.52 -0.75 4.35 4.26 3h4sA1 LEU 1229 HB2 0.06 0.12 0.19 -0.04 1.64 1.97 3h4sA1 LEU 1229 HB3 0.04 -0.04 0.00 -0.04 1.64 1.61 3h4sA1 LEU 1229 HG 0.02 0.09 0.00 -0.04 1.64 1.70 3h4sA1 LEU 1229 HD13 -0.02 -0.02 -0.06 -0.04 0.93 0.80 3h4sA1 LEU 1229 HD23 -0.00 -0.01 0.00 -0.04 0.89 0.84 3h4sA1 VAL 1230 H 0.15 0.67 0.02 -0.55 8.24 8.52 3h4sA1 VAL 1230 HA 0.51 0.04 0.48 -0.75 4.13 4.41 3h4sA1 VAL 1230 HB 0.11 0.08 0.17 -0.04 2.12 2.44 3h4sA1 VAL 1230 HG13 0.06 -0.02 -0.04 -0.04 0.97 0.93 3h4sA1 VAL 1230 HG23 0.22 0.08 0.05 -0.04 0.95 1.26 3h4sA1 ALA 1231 H 0.12 0.60 -0.12 -0.55 8.40 8.45 3h4sA1 ALA 1231 HA 0.05 -0.01 0.35 -0.75 4.34 3.98 3h4sA1 ALA 1231 HB3 0.08 0.04 0.13 -0.04 1.41 1.63 3h4sA1 TYR 1232 H 0.25 0.49 -0.17 -0.55 8.29 8.30 3h4sA1 TYR 1232 HA 0.06 -0.01 0.41 -0.75 4.56 4.27 3h4sA1 TYR 1232 HB2 0.05 0.03 0.14 -0.04 3.06 3.24 3h4sA1 TYR 1232 HB3 0.07 0.11 0.11 -0.04 2.98 3.23 3h4sA1 TYR 1232 HD2 0.04 0.02 -0.03 -0.04 7.15 7.14 3h4sA1 TYR 1232 HE2 0.02 -0.00 -0.01 -0.04 6.85 6.82 3h4sA1 TRP 1233 H 0.34 0.44 -0.39 -0.55 7.97 7.82 3h4sA1 TRP 1233 HA -0.09 -0.03 0.49 -0.75 4.62 4.23 3h4sA1 TRP 1233 HB2 0.02 0.13 0.19 -0.04 3.23 3.53 3h4sA1 TRP 1233 HB3 -0.00 0.15 0.32 -0.04 3.23 3.66 3h4sA1 TRP 1233 HD1 -0.06 -0.10 0.09 -0.04 7.22 7.11 3h4sA1 TRP 1233 HE1 -0.03 -0.02 -0.00 -0.04 10.20 10.11 3h4sA1 TRP 1233 HE3 -0.00 -0.02 0.02 -0.04 7.59 7.55 3h4sA1 TRP 1233 HZ2 -0.02 -0.01 -0.01 -0.04 7.44 7.36 3h4sA1 TRP 1233 HZ3 -0.01 -0.00 -0.00 -0.04 7.13 7.07 3h4sA1 TRP 1233 HH2 -0.02 0.01 -0.01 -0.04 7.19 7.13 3h4sA1 LYS 1234 H 0.02 0.77 0.02 -0.55 8.42 8.67 3h4sA1 LYS 1234 HA -0.33 -0.03 0.33 -0.75 4.32 3.54 3h4sA1 LYS 1234 HB2 -0.21 -0.03 0.10 -0.04 1.87 1.69 3h4sA1 LYS 1234 HB3 -0.07 0.16 0.18 -0.04 1.79 2.01 3h4sA1 LYS 1234 HG2 -0.08 0.02 -0.37 -0.04 1.46 0.98 3h4sA1 LYS 1234 HG3 -0.15 -0.07 -0.04 -0.04 1.46 1.17 3h4sA1 LYS 1234 HD2 -0.08 -0.02 -0.04 -0.04 1.69 1.50 3h4sA1 LYS 1234 HD3 -0.12 -0.01 -0.01 -0.04 1.68 1.50 3h4sA1 LYS 1234 HE2 -0.04 0.03 -0.01 -0.04 2.99 2.93 3h4sA1 LYS 1234 HE3 -0.04 -0.03 -0.02 -0.04 2.99 2.86 3h4sA1 GLU 1235 H -0.05 0.51 -0.12 -0.55 8.60 8.40 3h4sA1 GLU 1235 HA -0.06 -0.02 0.40 -0.75 4.29 3.86 3h4sA1 GLU 1235 HB2 -0.02 -0.03 0.09 -0.04 2.09 2.10 3h4sA1 GLU 1235 HB3 -0.08 0.10 0.17 -0.04 1.99 2.15 3h4sA1 GLU 1235 HG2 -0.11 0.01 -0.06 -0.04 2.34 2.14 3h4sA1 GLU 1235 HG3 -0.07 -0.02 -0.30 -0.04 2.34 1.91 3h4sA1 GLN 1236 H -0.24 0.59 -0.10 -0.55 8.47 8.18 3h4sA1 GLN 1236 HA -0.13 0.00 0.44 -0.75 4.36 3.91 3h4sA1 GLN 1236 HB2 -0.09 0.03 0.23 -0.04 2.15 2.27 3h4sA1 GLN 1236 HB3 -0.11 -0.05 0.04 -0.04 2.02 1.86 3h4sA1 GLN 1236 HG2 -1.00 0.43 0.18 -0.04 2.40 1.96 3h4sA1 GLN 1236 HG3 -0.57 -0.06 0.04 -0.04 2.39 1.76 3h4sA1 GLN 1236 HE21 -0.03 -0.02 -0.01 -0.04 6.97 6.87 3h4sA1 GLN 1236 HE22 -0.08 -0.00 0.01 -0.04 7.69 7.58 3h4sA1 ALA 1237 H 0.01 0.60 0.08 -0.55 8.40 8.55 3h4sA1 ALA 1237 HA 0.03 -0.04 0.35 -0.75 4.34 3.92 3h4sA1 ALA 1237 HB3 -0.05 0.00 0.11 -0.04 1.41 1.42 3h4sA1 GLY 1238 H -0.08 0.76 -0.13 -0.55 8.43 8.43 3h4sA1 GLY 1238 HA2 -0.05 -0.05 0.47 -0.51 4.01 3.87 3h4sA1 GLY 1238 HA3 -0.06 0.06 0.31 -0.51 4.01 3.81 3h4sA1 LYS 1239 H -0.05 0.68 -0.04 -0.55 8.42 8.45 3h4sA1 LYS 1239 HA -0.03 -0.06 0.36 -0.75 4.32 3.84 3h4sA1 LYS 1239 HB2 -0.04 0.09 0.20 -0.04 1.87 2.09 3h4sA1 LYS 1239 HB3 -0.04 0.16 0.19 -0.04 1.79 2.06 3h4sA1 LYS 1239 HG2 -0.01 -0.02 -0.09 -0.04 1.46 1.29 3h4sA1 LYS 1239 HG3 -0.01 -0.05 0.06 -0.04 1.46 1.42 3h4sA1 LYS 1239 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.61 3h4sA1 LYS 1239 HD3 -0.02 -0.00 -0.01 -0.04 1.68 1.60 3h4sA1 LYS 1239 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 3h4sA1 LYS 1239 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.90 3h4sA1 LYS 1240 H -0.02 0.43 -0.62 -0.55 8.42 7.65 3h4sA1 LYS 1240 HA -0.01 0.01 0.43 -0.75 4.32 3.99 3h4sA1 LYS 1240 HB2 -0.01 0.20 0.24 -0.04 1.87 2.26 3h4sA1 LYS 1240 HB3 -0.00 -0.09 0.03 -0.04 1.79 1.68 3h4sA1 LYS 1240 HG2 -0.01 0.14 -0.01 -0.04 1.46 1.54 3h4sA1 LYS 1240 HG3 0.01 -0.05 0.04 -0.04 1.46 1.42 3h4sA1 LYS 1240 HD2 0.00 -0.04 0.01 -0.04 1.69 1.62 3h4sA1 LYS 1240 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.60 3h4sA1 LYS 1240 HE2 0.00 -0.03 -0.03 -0.04 2.99 2.89 3h4sA1 LYS 1240 HE3 0.00 0.01 -0.07 -0.04 2.99 2.89 3h4sA1 GLY 1241 H -0.02 0.30 0.11 -0.55 8.43 8.27 3h4sA1 GLY 1241 HA2 -0.01 -0.02 0.42 -0.51 4.01 3.88 3h4sA1 GLY 1241 HA3 -0.02 0.02 0.38 -0.51 4.01 3.87 3h4sA1 GLU 1242 H -0.02 0.39 -0.56 -0.55 8.60 7.86 3h4sA1 GLU 1242 HA -0.01 0.07 0.56 -0.75 4.29 4.15 3h4sA1 GLU 1242 HB2 -0.02 0.01 -0.03 -0.04 2.09 2.02 3h4sA1 GLU 1242 HB3 -0.01 0.07 0.01 -0.04 1.99 2.01 3h4sA1 GLU 1242 HG2 -0.01 -0.00 0.11 -0.04 2.34 2.40 3h4sA1 GLU 1242 HG3 -0.01 -0.03 0.04 -0.04 2.34 2.30 3h4sA1 GLU 1243 H -0.01 0.52 -0.29 -0.55 8.60 8.28 3h4sA1 GLU 1243 HA -0.01 0.09 0.82 -0.75 4.29 4.44 3h4sA1 GLU 1243 HB2 -0.01 0.02 0.10 -0.04 2.09 2.16 3h4sA1 GLU 1243 HB3 -0.01 0.10 0.14 -0.04 1.99 2.18 3h4sA1 GLU 1243 HG2 -0.00 -0.03 0.12 -0.04 2.34 2.39 3h4sA1 GLU 1243 HG3 -0.00 -0.04 0.10 -0.04 2.34 2.36 3h4sA1 GLU 1244 H -0.01 0.15 -0.30 -0.55 8.60 7.90 3h4sA1 GLU 1244 HA -0.00 -0.06 0.37 -0.75 4.29 3.84 3h4sA1 GLU 1244 HB2 -0.01 0.35 0.20 -0.04 2.09 2.60 3h4sA1 GLU 1244 HB3 -0.01 0.07 -0.05 -0.04 1.99 1.96 3h4sA1 GLU 1244 HG2 -0.00 -0.03 0.08 -0.04 2.34 2.35 3h4sA1 GLU 1244 HG3 -0.00 -0.05 0.10 -0.04 2.34 2.34 3h4sA1 ASP 1245 H -0.00 0.01 0.16 -0.55 8.40 8.02 3h4sA1 ASP 1245 HA -0.00 0.09 0.54 -0.75 4.63 4.50 3h4sA1 ASP 1245 HB2 -0.00 -0.03 0.09 -0.04 2.71 2.73 3h4sA1 ASP 1245 HB3 -0.00 0.02 0.10 -0.04 2.70 2.78 3h4sA1 LEU 1246 H -0.00 0.05 0.16 -0.55 8.37 8.03 3h4sA1 LEU 1246 HA -0.00 0.11 0.49 -0.75 4.35 4.19 3h4sA1 LEU 1246 HB2 -0.00 -0.06 0.07 -0.04 1.64 1.61 3h4sA1 LEU 1246 HB3 -0.00 0.03 0.06 -0.04 1.64 1.68 3h4sA1 LEU 1246 HG -0.00 0.02 0.08 -0.04 1.64 1.69 3h4sA1 LEU 1246 HD13 -0.00 -0.01 0.02 -0.04 0.93 0.89 3h4sA1 LEU 1246 HD23 -0.00 0.03 -0.02 -0.04 0.89 0.85 3h4sA1 VAL 1247 H -0.00 0.16 0.18 -0.55 8.24 8.03 3h4sA1 VAL 1247 HA -0.00 0.15 0.90 -0.75 4.13 4.42 3h4sA1 VAL 1247 HB -0.00 -0.01 0.05 -0.04 2.12 2.12 3h4sA1 VAL 1247 HG13 -0.00 0.05 0.03 -0.04 0.97 1.00 3h4sA1 VAL 1247 HG23 -0.00 0.03 -0.13 -0.04 0.95 0.81 3h4sA1 ASP 1248 H -0.00 0.09 0.10 -0.55 8.40 8.05 3h4sA1 ASP 1248 HA -0.00 0.06 0.45 -0.75 4.63 4.38 3h4sA1 ASP 1248 HB2 -0.00 0.01 0.01 -0.04 2.71 2.68 3h4sA1 ASP 1248 HB3 -0.00 0.05 0.08 -0.04 2.70 2.79 3h4sA1 ILE 1249 H -0.00 0.08 0.15 -0.55 8.25 7.93 3h4sA1 ILE 1249 HA -0.00 0.06 0.51 -0.75 4.18 3.99 3h4sA1 ILE 1249 HB -0.00 0.00 0.10 -0.04 1.89 1.95 3h4sA1 ILE 1249 HG12 -0.00 -0.03 0.13 -0.04 1.49 1.54 3h4sA1 ILE 1249 HG13 -0.00 0.01 0.05 -0.04 1.21 1.22 3h4sA1 ILE 1249 HG23 -0.00 -0.01 -0.03 -0.04 0.93 0.84 3h4sA1 ILE 1249 HD13 -0.00 0.03 -0.02 -0.04 0.88 0.85 3h4sA1 GLU 1250 H -0.00 0.09 0.17 -0.55 8.60 8.31 3h4sA1 GLU 1250 HA -0.00 0.19 0.50 -0.75 4.29 4.22 3h4sA1 GLU 1250 HB2 -0.00 0.08 0.15 -0.04 2.09 2.27 3h4sA1 GLU 1250 HB3 -0.00 -0.07 0.12 -0.04 1.99 2.00 3h4sA1 GLU 1250 HG2 -0.00 0.09 0.04 -0.04 2.34 2.43 3h4sA1 GLU 1250 HG3 -0.00 -0.06 -0.00 -0.04 2.34 2.23 3h4sA1 GLU 1251 H -0.00 0.09 0.02 -0.55 8.60 8.16 3h4sA1 GLU 1251 HA -0.00 -0.00 0.26 -0.75 4.29 3.79 3h4sA1 GLU 1251 HB2 -0.00 0.57 0.31 -0.04 2.09 2.92 3h4sA1 GLU 1251 HB3 -0.00 -0.06 0.19 -0.04 1.99 2.09 3h4sA1 GLU 1251 HG2 -0.00 -0.05 -0.05 -0.04 2.34 2.20 3h4sA1 GLU 1251 HG3 -0.00 0.04 -0.36 -0.04 2.34 1.97 3h4sA1 ASP 1252 H -0.00 0.09 -0.56 -0.55 8.40 7.38 3h4sA1 ASP 1252 HA -0.00 0.11 0.78 -0.75 4.63 4.77 3h4sA1 ASP 1252 HB2 -0.00 0.09 -0.02 -0.04 2.71 2.74 3h4sA1 ASP 1252 HB3 -0.00 0.01 0.07 -0.04 2.70 2.74 3h4sA1 ARG 1253 H -0.00 0.17 0.01 -0.55 8.46 8.09 3h4sA1 ARG 1253 HA -0.00 0.32 0.94 -0.75 4.34 4.84 3h4sA1 ARG 1253 HB2 -0.00 0.01 0.12 -0.04 1.90 1.99 3h4sA1 ARG 1253 HB3 -0.00 0.01 -0.06 -0.04 1.80 1.71 3h4sA1 ARG 1253 HG2 -0.00 0.03 -0.07 -0.04 1.67 1.59 3h4sA1 ARG 1253 HG3 -0.00 -0.04 0.01 -0.04 1.67 1.59 3h4sA1 ARG 1253 HD2 -0.00 0.01 -0.05 -0.04 3.22 3.14 3h4sA1 ARG 1253 HD3 -0.00 -0.03 -0.15 -0.04 3.22 3.00 3h4sA1 THR 1254 H -0.00 0.06 -0.15 -0.55 8.28 7.64 3h4sA1 THR 1254 HA -0.00 0.02 0.39 -0.75 4.39 4.05 3h4sA1 THR 1254 HB -0.00 0.02 0.06 -0.04 4.32 4.37 3h4sA1 THR 1254 HG23 -0.00 0.00 0.04 -0.04 1.22 1.22 3h4sA1 ARG 1255 H -0.00 0.12 0.19 -0.55 8.46 8.22 3h4sA1 ARG 1255 HA -0.00 0.04 0.22 -0.75 4.34 3.84 3h4sA1 ARG 1255 HB2 -0.00 0.05 -0.33 -0.04 1.90 1.58 3h4sA1 ARG 1255 HB3 -0.00 0.03 0.03 -0.04 1.80 1.82 3h4sA1 ARG 1255 HG2 -0.00 -0.06 0.01 -0.04 1.67 1.58 3h4sA1 ARG 1255 HG3 -0.00 0.01 -0.04 -0.04 1.67 1.60 3h4sA1 ARG 1255 HD2 -0.00 0.03 0.04 -0.04 3.22 3.24 3h4sA1 ARG 1255 HD3 -0.00 -0.00 0.04 -0.04 3.22 3.21