============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 45 rings ring int. center anis. iso. PHE 16 1.000 34.197 4.330 26.525 -99.200 -91.000 HIS 18 0.900 32.057 -6.081 23.051 -99.200 -91.000 TYR 21 0.840 35.909 -6.367 15.626 -99.200 -91.000 PHE 24 1.000 38.624 -1.724 10.544 -99.200 -91.000 TRP 48 1.040 32.616 6.271 -6.948 -99.200 -91.000 TRP6 48 1.020 32.263 5.813 -4.627 -99.200 -91.000 PHE 62 1.000 25.961 -4.705 18.307 -99.200 -91.000 HIS 65 0.900 18.941 1.572 13.871 -99.200 -91.000 TYR 66 0.840 24.973 -1.397 8.940 -99.200 -91.000 HIS 77 0.900 44.843 6.527 -15.052 -99.200 -91.000 PHE 85 1.000 37.551 2.155 -14.014 -99.200 -91.000 TYR 92 0.840 30.027 12.653 4.435 -99.200 -91.000 TYR 102 0.840 26.989 -1.282 23.916 -99.200 -91.000 TRP 109 1.040 34.939 13.194 10.179 -99.200 -91.000 TRP6 109 1.020 37.067 13.415 9.137 -99.200 -91.000 PHE 113 1.000 43.747 9.795 -1.662 -99.200 -91.000 TYR 114 0.840 38.166 4.682 -6.105 -99.200 -91.000 PHE 119 1.000 44.959 -6.932 -14.574 -99.200 -91.000 TYR 124 0.840 37.459 -8.565 -8.926 -99.200 -91.000 PHE 125 1.000 44.678 -3.924 -9.205 -99.200 -91.000 TYR 131 0.840 41.171 9.697 10.062 -99.200 -91.000 HIS 133 0.900 37.074 11.896 14.467 -99.200 -91.000 TYR 138 0.840 27.363 4.211 21.582 -99.200 -91.000 PHE 142 1.000 28.630 -0.215 32.341 -99.200 -91.000 PHE 150 1.000 33.073 5.744 23.205 -99.200 -91.000 HIS 153 0.900 42.305 8.555 15.172 -99.200 -91.000 TYR 156 0.840 38.642 -0.698 5.106 -99.200 -91.000 TYR 163 0.840 40.959 -14.975 -14.054 -99.200 -91.000 TYR 165 0.840 37.991 -18.398 -13.840 -99.200 -91.000 HIS 166 0.900 31.890 -13.739 -19.199 -99.200 -91.000 PHE 172 1.000 29.215 -12.760 -14.034 -99.200 -91.000 TRP 181 1.040 46.309 -4.249 6.353 -99.200 -91.000 TRP6 181 1.020 45.957 -4.995 4.109 -99.200 -91.000 PHE 205 1.000 18.183 -11.987 -17.810 -99.200 -91.000 TRP 210 1.040 17.842 -2.896 -22.385 -99.200 -91.000 TRP6 210 1.020 17.679 -4.975 -21.181 -99.200 -91.000 HIS 219 0.900 30.759 -13.446 -1.308 -99.200 -91.000 TYR 220 0.840 34.856 -19.043 6.525 -99.200 -91.000 PHE 222 1.000 39.723 -14.609 8.250 -99.200 -91.000 TYR 235 0.840 23.810 -17.790 3.263 -99.200 -91.000 PHE 243 1.000 19.637 2.211 -16.432 -99.200 -91.000 PHE 258 1.000 25.294 -21.342 9.264 -99.200 -91.000 TYR 261 0.840 27.941 -7.678 13.151 -99.200 -91.000 TYR 273 0.840 27.247 11.109 -16.526 -99.200 -91.000 PHE 275 1.000 32.760 12.783 -16.274 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3aehA1 GLY 1072 HA2 0.01 0.07 0.17 -0.51 4.01 3.75 3aehA1 GLY 1072 HA3 0.01 -0.03 0.21 -0.51 4.01 3.69 3aehA1 THR 1073 H 0.00 0.17 0.12 -0.55 8.28 8.03 3aehA1 THR 1073 HA 0.00 0.10 0.26 -0.75 4.39 4.00 3aehA1 THR 1073 HB 0.00 -0.02 0.13 -0.04 4.32 4.38 3aehA1 THR 1073 HG23 -0.00 0.02 -0.08 -0.04 1.22 1.11 3aehA1 MET 1074 H 0.00 0.11 -0.12 -0.55 8.47 7.92 3aehA1 MET 1074 HA -0.00 0.11 0.46 -0.75 4.52 4.33 3aehA1 MET 1074 HB2 0.00 0.02 0.08 -0.04 2.15 2.21 3aehA1 MET 1074 HB3 0.00 0.04 0.06 -0.04 2.03 2.09 3aehA1 MET 1074 HG2 -0.00 0.04 0.02 -0.04 2.63 2.65 3aehA1 MET 1074 HG3 0.00 -0.08 0.06 -0.04 2.56 2.50 3aehA1 MET 1074 HE3 0.00 -0.00 0.02 -0.04 2.10 2.08 3aehA1 ALA 1075 H 0.01 0.19 -0.18 -0.55 8.40 7.87 3aehA1 ALA 1075 HA 0.02 0.02 0.43 -0.75 4.34 4.06 3aehA1 ALA 1075 HB3 0.02 0.07 0.10 -0.04 1.41 1.57 3aehA1 ARG 1076 H 0.01 0.53 -0.13 -0.55 8.46 8.32 3aehA1 ARG 1076 HA 0.03 0.06 0.41 -0.75 4.34 4.08 3aehA1 ARG 1076 HB2 0.01 0.01 0.07 -0.04 1.90 1.95 3aehA1 ARG 1076 HB3 0.01 -0.02 0.00 -0.04 1.80 1.75 3aehA1 ARG 1076 HG2 0.02 0.01 -0.00 -0.04 1.67 1.65 3aehA1 ARG 1076 HG3 0.01 0.13 -0.04 -0.04 1.67 1.73 3aehA1 ARG 1076 HD2 0.00 0.01 -0.02 -0.04 3.22 3.17 3aehA1 ARG 1076 HD3 0.01 0.01 -0.03 -0.04 3.22 3.17 3aehA1 ASN 1077 H 0.00 0.52 -0.13 -0.55 8.53 8.38 3aehA1 ASN 1077 HA -0.01 0.04 0.47 -0.75 4.76 4.50 3aehA1 ASN 1077 HB2 -0.01 0.07 0.18 -0.04 2.88 3.08 3aehA1 ASN 1077 HB3 -0.02 -0.04 0.03 -0.04 2.79 2.72 3aehA1 ASN 1077 HD21 -0.01 -0.04 -0.02 -0.04 7.03 6.92 3aehA1 ASN 1077 HD22 -0.01 -0.03 -0.01 -0.04 7.74 7.65 3aehA1 ASP 1078 H -0.00 0.53 -0.10 -0.55 8.40 8.27 3aehA1 ASP 1078 HA -0.03 0.01 0.45 -0.75 4.63 4.30 3aehA1 ASP 1078 HB2 -0.01 0.05 0.15 -0.04 2.71 2.87 3aehA1 ASP 1078 HB3 0.01 0.10 0.21 -0.04 2.70 2.97 3aehA1 GLY 1079 H 0.03 0.70 0.01 -0.55 8.43 8.62 3aehA1 GLY 1079 HA2 0.14 -0.04 0.45 -0.51 4.01 4.05 3aehA1 GLY 1079 HA3 0.14 0.13 0.27 -0.51 4.01 4.04 3aehA1 GLN 1080 H 0.01 0.67 -0.16 -0.55 8.47 8.43 3aehA1 GLN 1080 HA -0.04 0.02 0.50 -0.75 4.36 4.09 3aehA1 GLN 1080 HB2 -0.03 0.09 0.22 -0.04 2.15 2.39 3aehA1 GLN 1080 HB3 -0.05 -0.05 0.01 -0.04 2.02 1.89 3aehA1 GLN 1080 HG2 -0.04 -0.04 0.05 -0.04 2.40 2.33 3aehA1 GLN 1080 HG3 -0.01 0.16 0.08 -0.04 2.39 2.58 3aehA1 GLN 1080 HE21 -0.02 -0.04 -0.02 -0.04 6.97 6.85 3aehA1 GLN 1080 HE22 -0.02 0.01 -0.02 -0.04 7.69 7.63 3aehA1 GLY 1081 H -0.05 0.58 -0.08 -0.55 8.43 8.34 3aehA1 GLY 1081 HA2 -0.08 0.00 0.47 -0.51 4.01 3.90 3aehA1 GLY 1081 HA3 -0.07 0.07 0.34 -0.51 4.01 3.83 3aehA1 LYS 1082 H -0.16 0.58 -0.10 -0.55 8.42 8.19 3aehA1 LYS 1082 HA -0.22 -0.01 0.37 -0.75 4.32 3.70 3aehA1 LYS 1082 HB2 -0.78 0.10 0.14 -0.04 1.87 1.29 3aehA1 LYS 1082 HB3 -1.34 -0.04 -0.03 -0.04 1.79 0.34 3aehA1 LYS 1082 HG2 -0.30 -0.06 0.01 -0.04 1.46 1.07 3aehA1 LYS 1082 HG3 -0.25 0.11 0.03 -0.04 1.46 1.31 3aehA1 LYS 1082 HD2 -0.43 -0.02 -0.08 -0.04 1.69 1.11 3aehA1 LYS 1082 HD3 -0.56 -0.00 -0.03 -0.04 1.68 1.05 3aehA1 LYS 1082 HE2 -0.13 -0.01 -0.02 -0.04 2.99 2.78 3aehA1 LYS 1082 HE3 -0.11 -0.01 -0.06 -0.04 2.99 2.76 3aehA1 ALA 1083 H -0.00 0.65 -0.15 -0.55 8.40 8.36 3aehA1 ALA 1083 HA 0.18 -0.01 0.52 -0.75 4.34 4.28 3aehA1 ALA 1083 HB3 -0.14 0.03 0.10 -0.04 1.41 1.36 3aehA1 ALA 1084 H -0.17 0.68 -0.02 -0.55 8.40 8.35 3aehA1 ALA 1084 HA -0.23 0.03 0.46 -0.75 4.34 3.84 3aehA1 ALA 1084 HB3 -0.12 0.01 0.12 -0.04 1.41 1.38 3aehA1 ALA 1085 H -0.12 0.59 -0.18 -0.55 8.40 8.14 3aehA1 ALA 1085 HA -0.20 0.02 0.37 -0.75 4.34 3.77 3aehA1 ALA 1085 HB3 -0.12 0.01 0.07 -0.04 1.41 1.33 3aehA1 THR 1086 H -0.01 0.54 -0.19 -0.55 8.28 8.08 3aehA1 THR 1086 HA 0.11 -0.04 0.41 -0.75 4.39 4.11 3aehA1 THR 1086 HB 0.17 0.13 0.18 -0.04 4.32 4.76 3aehA1 THR 1086 HG23 -0.21 -0.02 -0.25 -0.04 1.22 0.70 3aehA1 PHE 1087 H 0.13 0.86 -0.00 -0.55 8.34 8.77 3aehA1 PHE 1087 HA -0.33 -0.01 0.40 -0.75 4.62 3.93 3aehA1 PHE 1087 HB2 -0.23 0.10 0.12 -0.04 3.15 3.10 3aehA1 PHE 1087 HB3 -0.27 -0.02 -0.07 -0.04 3.06 2.67 3aehA1 PHE 1087 HD2 -0.42 0.02 -0.06 -0.04 7.28 6.79 3aehA1 PHE 1087 HE2 -0.30 -0.00 -0.06 -0.04 7.38 6.98 3aehA1 PHE 1087 HZ -0.24 -0.01 -0.09 -0.04 7.32 6.93 3aehA1 MET 1088 H -0.01 0.54 -0.30 -0.55 8.47 8.15 3aehA1 MET 1088 HA 0.03 0.00 0.43 -0.75 4.52 4.23 3aehA1 MET 1088 HB2 -0.06 0.00 0.07 -0.04 2.15 2.12 3aehA1 MET 1088 HB3 -0.15 0.20 0.16 -0.04 2.03 2.20 3aehA1 MET 1088 HG2 -0.15 -0.02 -0.05 -0.04 2.63 2.38 3aehA1 MET 1088 HG3 -0.14 -0.00 -0.35 -0.04 2.56 2.03 3aehA1 MET 1088 HE3 -0.18 0.01 -0.07 -0.04 2.10 1.81 3aehA1 HIS 1089 H -0.05 0.57 -0.11 -0.55 8.41 8.28 3aehA1 HIS 1089 HA 0.05 -0.01 0.31 -0.75 4.63 4.23 3aehA1 HIS 1089 HB2 0.05 0.11 0.15 -0.04 3.26 3.52 3aehA1 HIS 1089 HB3 0.14 -0.07 -0.08 -0.04 3.20 3.14 3aehA1 HIS 1089 HD2 0.20 -0.06 -0.15 -0.04 6.97 6.92 3aehA1 HIS 1089 HE1 -0.00 -0.01 -0.04 -0.04 7.75 7.65 3aehA1 ILE 1090 H 0.02 0.67 -0.28 -0.55 8.25 8.11 3aehA1 ILE 1090 HA 0.07 -0.01 0.15 -0.75 4.18 3.64 3aehA1 ILE 1090 HB -0.08 0.15 0.00 -0.04 1.89 1.93 3aehA1 ILE 1090 HG12 -0.42 -0.06 -0.19 -0.04 1.49 0.78 3aehA1 ILE 1090 HG13 -0.47 -0.01 -0.13 -0.04 1.21 0.55 3aehA1 ILE 1090 HG23 -0.24 -0.02 -0.30 -0.04 0.93 0.33 3aehA1 ILE 1090 HD13 -1.01 -0.01 -0.25 -0.04 0.88 -0.43 3aehA1 SER 1091 H 0.08 0.63 -0.19 -0.55 8.46 8.43 3aehA1 SER 1091 HA 0.04 -0.02 0.33 -0.75 4.49 4.09 3aehA1 SER 1091 HB2 0.09 0.08 0.07 -0.04 3.95 4.14 3aehA1 SER 1091 HB3 0.08 -0.06 -0.13 -0.04 3.93 3.77 3aehA1 TYR 1092 H 0.18 0.77 -0.16 -0.55 8.29 8.52 3aehA1 TYR 1092 HA 0.03 0.01 0.34 -0.75 4.56 4.18 3aehA1 TYR 1092 HB2 -0.00 0.04 0.04 -0.04 3.06 3.10 3aehA1 TYR 1092 HB3 0.01 0.07 0.04 -0.04 2.98 3.06 3aehA1 TYR 1092 HD2 -0.06 0.03 -0.11 -0.04 7.15 6.97 3aehA1 TYR 1092 HE2 -0.06 0.05 -0.20 -0.04 6.85 6.60 3aehA1 ASN 1093 H 0.09 0.73 -0.24 -0.55 8.53 8.57 3aehA1 ASN 1093 HA -0.22 -0.05 0.29 -0.75 4.76 4.02 3aehA1 ASN 1093 HB2 0.03 0.05 -0.03 -0.04 2.88 2.89 3aehA1 ASN 1093 HB3 0.12 0.12 -0.03 -0.04 2.79 2.96 3aehA1 ASN 1093 HD21 0.39 -0.05 -0.23 -0.04 7.03 7.09 3aehA1 ASN 1093 HD22 0.30 0.03 -0.25 -0.04 7.74 7.78 3aehA1 ASN 1094 H 0.01 0.63 -0.31 -0.55 8.53 8.31 3aehA1 ASN 1094 HA -0.05 -0.01 0.22 -0.75 4.76 4.17 3aehA1 ASN 1094 HB2 -0.01 0.16 -0.03 -0.04 2.88 2.96 3aehA1 ASN 1094 HB3 -0.07 -0.08 -0.18 -0.04 2.79 2.42 3aehA1 ASN 1094 HD21 -0.11 -0.07 -0.25 -0.04 7.03 6.56 3aehA1 ASN 1094 HD22 -0.09 -0.03 -0.19 -0.04 7.74 7.40 3aehA1 PHE 1095 H 0.07 0.44 -0.36 -0.55 8.34 7.94 3aehA1 PHE 1095 HA -0.09 0.05 0.41 -0.75 4.62 4.24 3aehA1 PHE 1095 HB2 -0.06 0.01 -0.04 -0.04 3.15 3.02 3aehA1 PHE 1095 HB3 -0.17 0.09 0.03 -0.04 3.06 2.97 3aehA1 PHE 1095 HD2 -0.12 -0.00 -0.28 -0.04 7.28 6.84 3aehA1 PHE 1095 HE2 -0.10 0.04 -0.28 -0.04 7.38 7.00 3aehA1 PHE 1095 HZ -0.39 0.04 -0.36 -0.04 7.32 6.57 3aehA1 ILE 1096 H -0.22 0.60 -0.17 -0.55 8.25 7.91 3aehA1 ILE 1096 HA -0.21 -0.02 0.08 -0.75 4.18 3.27 3aehA1 ILE 1096 HB -0.50 0.15 0.02 -0.04 1.89 1.53 3aehA1 ILE 1096 HG12 -1.47 0.06 -0.17 -0.04 1.49 -0.13 3aehA1 ILE 1096 HG13 -0.57 -0.06 -0.18 -0.04 1.21 0.36 3aehA1 ILE 1096 HG23 -0.53 -0.02 -0.28 -0.04 0.93 0.06 3aehA1 ILE 1096 HD13 -0.21 -0.02 -0.20 -0.04 0.88 0.41 3aehA1 THR 1097 H -0.24 0.50 -0.46 -0.55 8.28 7.53 3aehA1 THR 1097 HA -0.34 -0.03 0.14 -0.75 4.39 3.41 3aehA1 THR 1097 HB -0.19 0.13 -0.13 -0.04 4.32 4.09 3aehA1 THR 1097 HG23 -0.50 -0.04 -0.22 -0.04 1.22 0.42 3aehA1 GLU 1098 H -0.30 0.49 -0.64 -0.55 8.60 7.61 3aehA1 GLU 1098 HA -0.22 0.06 0.29 -0.75 4.29 3.66 3aehA1 GLU 1098 HB2 -0.42 0.14 -0.15 -0.04 2.09 1.62 3aehA1 GLU 1098 HB3 -0.39 -0.12 -0.11 -0.04 1.99 1.32 3aehA1 GLU 1098 HG2 -0.24 0.26 -0.13 -0.04 2.34 2.19 3aehA1 GLU 1098 HG3 -0.28 -0.08 -0.17 -0.04 2.34 1.77 3aehA1 VAL 1099 H -0.18 0.49 -0.46 -0.55 8.24 7.53 3aehA1 VAL 1099 HA 0.18 -0.04 0.20 -0.75 4.13 3.71 3aehA1 VAL 1099 HB -0.10 0.12 -0.02 -0.04 2.12 2.08 3aehA1 VAL 1099 HG13 -0.05 -0.03 -0.28 -0.04 0.97 0.57 3aehA1 VAL 1099 HG23 -0.14 -0.01 -0.14 -0.04 0.95 0.62 3aehA1 ASP 1100 H 0.07 0.08 -0.00 -0.55 8.40 7.99 3aehA1 ASP 1100 HA -0.07 0.19 0.56 -0.75 4.63 4.56 3aehA1 ASP 1100 HB2 -0.10 -0.10 -0.09 -0.04 2.71 2.37 3aehA1 ASP 1100 HB3 -0.12 0.17 -0.30 -0.04 2.70 2.40 3aehA1 ASN 1101 H -0.09 0.29 0.02 -0.55 8.53 8.21 3aehA1 ASN 1101 HA -0.02 0.19 0.19 -0.75 4.76 4.37 3aehA1 ASN 1101 HB2 -0.01 -0.08 -0.03 -0.04 2.88 2.72 3aehA1 ASN 1101 HB3 -0.04 0.23 -0.17 -0.04 2.79 2.78 3aehA1 ASN 1101 HD21 -0.10 0.03 -0.29 -0.04 7.03 6.63 3aehA1 ASN 1101 HD22 -0.12 0.12 -0.34 -0.04 7.74 7.36 3aehA1 LEU 1102 H -0.01 0.22 -0.05 -0.55 8.37 7.98 3aehA1 LEU 1102 HA -0.20 0.10 0.10 -0.75 4.35 3.60 3aehA1 LEU 1102 HB2 -0.04 0.04 -0.06 -0.04 1.64 1.54 3aehA1 LEU 1102 HB3 -0.17 -0.03 -0.07 -0.04 1.64 1.33 3aehA1 LEU 1102 HG -0.31 0.09 -0.42 -0.04 1.64 0.97 3aehA1 LEU 1102 HD13 -0.27 -0.00 -0.12 -0.04 0.93 0.49 3aehA1 LEU 1102 HD23 -0.36 0.01 -0.21 -0.04 0.89 0.30 3aehA1 ASN 1103 H -0.12 0.08 -0.29 -0.55 8.53 7.66 3aehA1 ASN 1103 HA -0.19 0.24 0.08 -0.75 4.76 4.14 3aehA1 ASN 1103 HB2 -0.09 0.01 -0.15 -0.04 2.88 2.61 3aehA1 ASN 1103 HB3 -0.06 -0.02 -0.22 -0.04 2.79 2.46 3aehA1 ASN 1103 HD21 -0.01 0.03 -0.30 -0.04 7.03 6.72 3aehA1 ASN 1103 HD22 -0.02 -0.00 -0.38 -0.04 7.74 7.30 3aehA1 LYS 1104 H -0.11 0.01 -0.48 -0.55 8.42 7.30 3aehA1 LYS 1104 HA -0.07 0.09 0.20 -0.75 4.32 3.78 3aehA1 LYS 1104 HB2 -0.09 -0.12 -0.09 -0.04 1.87 1.53 3aehA1 LYS 1104 HB3 -0.07 0.08 -0.23 -0.04 1.79 1.54 3aehA1 LYS 1104 HG2 -0.03 0.04 -0.18 -0.04 1.46 1.25 3aehA1 LYS 1104 HG3 -0.05 -0.09 -0.22 -0.04 1.46 1.06 3aehA1 LYS 1104 HD2 -0.05 -0.06 -0.21 -0.04 1.69 1.33 3aehA1 LYS 1104 HD3 -0.02 0.07 -0.19 -0.04 1.68 1.49 3aehA1 LYS 1104 HE2 -0.01 -0.00 -0.25 -0.04 2.99 2.69 3aehA1 LYS 1104 HE3 -0.06 -0.06 -0.27 -0.04 2.99 2.56 3aehA1 ARG 1105 H -0.24 0.31 -0.39 -0.55 8.46 7.60 3aehA1 ARG 1105 HA -0.27 0.12 0.28 -0.75 4.34 3.72 3aehA1 ARG 1105 HB2 -0.27 -0.05 -0.17 -0.04 1.90 1.38 3aehA1 ARG 1105 HB3 -0.46 -0.01 -0.12 -0.04 1.80 1.17 3aehA1 ARG 1105 HG2 -1.37 0.02 -0.42 -0.04 1.67 -0.14 3aehA1 ARG 1105 HG3 -0.32 0.00 -0.22 -0.04 1.67 1.10 3aehA1 ARG 1105 HD2 -0.08 -0.00 -0.29 -0.04 3.22 2.80 3aehA1 ARG 1105 HD3 -0.23 -0.02 -0.28 -0.04 3.22 2.66 3aehA1 MET 1106 H -0.43 0.50 -0.12 -0.55 8.47 7.88 3aehA1 MET 1106 HA -0.90 0.11 0.32 -0.75 4.52 3.30 3aehA1 MET 1106 HB2 -0.46 0.16 -0.13 -0.04 2.15 1.68 3aehA1 MET 1106 HB3 -0.58 -0.04 -0.21 -0.04 2.03 1.17 3aehA1 MET 1106 HG2 -0.69 -0.07 -0.22 -0.04 2.63 1.61 3aehA1 MET 1106 HG3 -0.60 -0.05 -0.20 -0.04 2.56 1.67 3aehA1 MET 1106 HE3 -0.41 -0.01 -0.25 -0.04 2.10 1.39 3aehA1 GLY 1107 H -0.25 0.28 -0.30 -0.55 8.43 7.61 3aehA1 GLY 1107 HA2 -0.12 0.08 0.18 -0.51 4.01 3.63 3aehA1 GLY 1107 HA3 -0.13 0.04 0.33 -0.51 4.01 3.75 3aehA1 ASP 1108 H -0.10 0.12 -0.02 -0.55 8.40 7.86 3aehA1 ASP 1108 HA -0.18 0.01 0.38 -0.75 4.63 4.09 3aehA1 ASP 1108 HB2 -0.06 -0.03 -0.03 -0.04 2.71 2.55 3aehA1 ASP 1108 HB3 -0.07 0.07 0.04 -0.04 2.70 2.69 3aehA1 LEU 1109 H -0.26 0.11 -0.04 -0.55 8.37 7.63 3aehA1 LEU 1109 HA -0.26 0.30 0.74 -0.75 4.35 4.38 3aehA1 LEU 1109 HB2 -0.41 -0.05 -0.11 -0.04 1.64 1.03 3aehA1 LEU 1109 HB3 -1.01 -0.02 -0.01 -0.04 1.64 0.56 3aehA1 LEU 1109 HG -0.45 0.11 -0.42 -0.04 1.64 0.83 3aehA1 LEU 1109 HD13 -0.68 -0.02 -0.18 -0.04 0.93 0.01 3aehA1 LEU 1109 HD23 -0.62 0.03 -0.29 -0.04 0.89 -0.02 3aehA1 ARG 1110 H -0.12 0.05 -0.33 -0.55 8.46 7.50 3aehA1 ARG 1110 HA -0.03 0.06 0.44 -0.75 4.34 4.05 3aehA1 ARG 1110 HB2 -0.08 0.02 -0.08 -0.04 1.90 1.72 3aehA1 ARG 1110 HB3 -0.07 0.05 -0.07 -0.04 1.80 1.67 3aehA1 ARG 1110 HG2 -0.13 -0.03 -0.17 -0.04 1.67 1.31 3aehA1 ARG 1110 HG3 -0.16 -0.07 -0.09 -0.04 1.67 1.31 3aehA1 ARG 1110 HD2 -0.21 -0.02 -0.11 -0.04 3.22 2.84 3aehA1 ARG 1110 HD3 -0.15 0.03 -0.10 -0.04 3.22 2.96 3aehA1 ASP 1111 H -0.00 0.12 0.08 -0.55 8.40 8.05 3aehA1 ASP 1111 HA -0.01 0.02 0.25 -0.75 4.63 4.14 3aehA1 ASP 1111 HB2 -0.03 0.12 -0.30 -0.04 2.71 2.46 3aehA1 ASP 1111 HB3 -0.02 -0.00 0.06 -0.04 2.70 2.69 3aehA1 ILE 1112 H 0.08 0.11 -0.27 -0.55 8.25 7.62 3aehA1 ILE 1112 HA 0.02 0.19 0.73 -0.75 4.18 4.36 3aehA1 ILE 1112 HB 0.24 -0.02 -0.06 -0.04 1.89 2.01 3aehA1 ILE 1112 HG12 0.01 0.06 -0.22 -0.04 1.49 1.30 3aehA1 ILE 1112 HG13 0.03 0.01 -0.58 -0.04 1.21 0.62 3aehA1 ILE 1112 HG23 0.05 -0.00 -0.32 -0.04 0.93 0.62 3aehA1 ILE 1112 HD13 -0.06 0.02 -0.16 -0.04 0.88 0.64 3aehA1 ASN 1113 H -0.00 0.29 0.01 -0.55 8.53 8.28 3aehA1 ASN 1113 HA -0.03 0.09 0.61 -0.75 4.76 4.68 3aehA1 ASN 1113 HB2 -0.01 0.03 0.00 -0.04 2.88 2.86 3aehA1 ASN 1113 HB3 -0.01 0.06 0.21 -0.04 2.79 3.01 3aehA1 ASN 1113 HD21 -0.00 -0.04 0.01 -0.04 7.03 6.97 3aehA1 ASN 1113 HD22 0.00 0.01 0.05 -0.04 7.74 7.76 3aehA1 GLY 1114 H -0.06 0.47 -0.10 -0.55 8.43 8.19 3aehA1 GLY 1114 HA2 -0.07 -0.03 0.25 -0.51 4.01 3.65 3aehA1 GLY 1114 HA3 -0.08 0.04 -0.05 -0.51 4.01 3.41 3aehA1 GLU 1115 H -0.15 0.23 0.33 -0.55 8.60 8.47 3aehA1 GLU 1115 HA -0.20 0.27 1.15 -0.75 4.29 4.77 3aehA1 GLU 1115 HB2 -0.15 0.08 0.30 -0.04 2.09 2.28 3aehA1 GLU 1115 HB3 -0.11 -0.04 0.14 -0.04 1.99 1.94 3aehA1 GLU 1115 HG2 -0.14 0.09 0.21 -0.04 2.34 2.45 3aehA1 GLU 1115 HG3 -0.12 0.02 -0.02 -0.04 2.34 2.18 3aehA1 ALA 1116 H -0.41 0.35 0.16 -0.55 8.40 7.96 3aehA1 ALA 1116 HA -0.22 0.24 0.95 -0.75 4.34 4.56 3aehA1 ALA 1116 HB3 -0.61 0.00 0.08 -0.04 1.41 0.84 3aehA1 GLY 1117 H -0.04 0.55 0.38 -0.55 8.43 8.78 3aehA1 GLY 1117 HA2 0.09 0.35 1.10 -0.51 4.01 5.03 3aehA1 GLY 1117 HA3 0.15 -0.01 0.25 -0.51 4.01 3.89 3aehA1 THR 1118 H 0.38 0.75 0.46 -0.55 8.28 9.32 3aehA1 THR 1118 HA 0.13 0.24 0.96 -0.75 4.39 4.98 3aehA1 THR 1118 HB 0.29 -0.05 0.17 -0.04 4.32 4.68 3aehA1 THR 1118 HG23 0.02 0.01 0.02 -0.04 1.22 1.24 3aehA1 TRP 1119 H -0.30 0.55 0.41 -0.55 7.97 8.08 3aehA1 TRP 1119 HA 0.08 0.29 1.19 -0.75 4.62 5.43 3aehA1 TRP 1119 HB2 0.01 0.13 0.01 -0.04 3.23 3.33 3aehA1 TRP 1119 HB3 0.03 -0.03 -0.20 -0.04 3.23 2.99 3aehA1 TRP 1119 HD1 0.09 -0.04 -0.39 -0.04 7.22 6.84 3aehA1 TRP 1119 HE1 0.26 -0.02 -0.32 -0.04 10.20 10.09 3aehA1 TRP 1119 HE3 -0.01 0.05 -0.54 -0.04 7.59 7.05 3aehA1 TRP 1119 HZ2 -0.02 -0.02 -0.31 -0.04 7.44 7.05 3aehA1 TRP 1119 HZ3 -0.03 -0.01 -0.29 -0.04 7.13 6.76 3aehA1 TRP 1119 HH2 -0.07 -0.02 -0.28 -0.04 7.19 6.78 3aehA1 VAL 1120 H 0.32 0.58 0.48 -0.55 8.24 9.08 3aehA1 VAL 1120 HA 0.07 0.25 1.08 -0.75 4.13 4.77 3aehA1 VAL 1120 HB 0.02 -0.02 0.04 -0.04 2.12 2.12 3aehA1 VAL 1120 HG13 0.09 -0.01 0.04 -0.04 0.97 1.04 3aehA1 VAL 1120 HG23 0.05 0.02 0.05 -0.04 0.95 1.03 3aehA1 ARG 1121 H 0.25 0.66 0.43 -0.55 8.46 9.24 3aehA1 ARG 1121 HA 0.16 0.28 1.27 -0.75 4.34 5.29 3aehA1 ARG 1121 HB2 0.20 0.17 -0.02 -0.04 1.90 2.21 3aehA1 ARG 1121 HB3 0.38 -0.13 0.07 -0.04 1.80 2.08 3aehA1 ARG 1121 HG2 0.08 0.03 -0.26 -0.04 1.67 1.49 3aehA1 ARG 1121 HG3 0.02 0.19 -0.04 -0.04 1.67 1.80 3aehA1 ARG 1121 HD2 0.02 -0.06 -0.17 -0.04 3.22 2.97 3aehA1 ARG 1121 HD3 0.09 -0.09 -0.26 -0.04 3.22 2.92 3aehA1 LEU 1122 H 0.08 0.80 0.48 -0.55 8.37 9.18 3aehA1 LEU 1122 HA 0.08 0.35 1.16 -0.75 4.35 5.19 3aehA1 LEU 1122 HB2 0.06 -0.05 0.02 -0.04 1.64 1.63 3aehA1 LEU 1122 HB3 0.05 -0.06 0.13 -0.04 1.64 1.71 3aehA1 LEU 1122 HG 0.04 -0.05 0.05 -0.04 1.64 1.65 3aehA1 LEU 1122 HD13 0.03 -0.03 -0.07 -0.04 0.93 0.83 3aehA1 LEU 1122 HD23 0.06 0.00 0.14 -0.04 0.89 1.05 3aehA1 LEU 1123 H 0.08 0.63 0.44 -0.55 8.37 8.97 3aehA1 LEU 1123 HA 0.07 0.33 1.13 -0.75 4.35 5.12 3aehA1 LEU 1123 HB2 0.07 0.03 -0.07 -0.04 1.64 1.63 3aehA1 LEU 1123 HB3 0.10 -0.04 0.08 -0.04 1.64 1.75 3aehA1 LEU 1123 HG 0.30 -0.06 -0.37 -0.04 1.64 1.47 3aehA1 LEU 1123 HD13 0.12 0.03 -0.18 -0.04 0.93 0.86 3aehA1 LEU 1123 HD23 0.09 0.01 -0.17 -0.04 0.89 0.78 3aehA1 ASN 1124 H 0.05 0.62 0.39 -0.55 8.53 9.05 3aehA1 ASN 1124 HA -0.00 0.00 1.11 -0.75 4.76 5.11 3aehA1 ASN 1124 HB2 0.01 0.00 0.04 -0.04 2.88 2.89 3aehA1 ASN 1124 HB3 -0.01 0.00 0.21 -0.04 2.79 2.95 3aehA1 ASN 1124 HD21 -0.01 -0.04 0.01 -0.04 7.03 6.96 3aehA1 ASN 1124 HD22 0.01 -0.02 0.07 -0.04 7.74 7.76 3aehA1 GLY 1125 H -0.52 0.60 0.45 -0.55 8.43 8.42 3aehA1 GLY 1125 HA2 -0.17 0.15 0.81 -0.51 4.01 4.29 3aehA1 GLY 1125 HA3 -0.22 0.01 0.45 -0.51 4.01 3.73 3aehA1 SER 1126 H -0.11 0.61 0.49 -0.55 8.46 8.90 3aehA1 SER 1126 HA -0.11 0.26 1.15 -0.75 4.49 5.04 3aehA1 SER 1126 HB2 -0.05 -0.13 0.14 -0.04 3.95 3.88 3aehA1 SER 1126 HB3 -0.03 0.11 0.14 -0.04 3.93 4.11 3aehA1 GLY 1127 H 0.20 0.37 0.33 -0.55 8.43 8.78 3aehA1 GLY 1127 HA2 -0.06 0.08 1.15 -0.51 4.01 4.67 3aehA1 GLY 1127 HA3 0.04 0.03 0.36 -0.51 4.01 3.93 3aehA1 SER 1128 H -0.24 0.54 0.40 -0.55 8.46 8.62 3aehA1 SER 1128 HA 0.23 0.22 0.71 -0.75 4.49 4.89 3aehA1 SER 1128 HB2 0.05 0.11 0.18 -0.04 3.95 4.25 3aehA1 SER 1128 HB3 0.02 0.01 0.05 -0.04 3.93 3.96 3aehA1 ALA 1129 H 0.30 0.60 0.28 -0.55 8.40 9.04 3aehA1 ALA 1129 HA 0.08 0.49 0.72 -0.75 4.34 4.88 3aehA1 ALA 1129 HB3 0.11 -0.05 -0.06 -0.04 1.41 1.37 3aehA1 ASP 1130 H 0.07 0.13 0.12 -0.55 8.40 8.17 3aehA1 ASP 1130 HA 0.06 0.11 0.76 -0.75 4.63 4.81 3aehA1 ASP 1130 HB2 0.04 -0.06 0.20 -0.04 2.71 2.85 3aehA1 ASP 1130 HB3 0.05 0.08 0.17 -0.04 2.70 2.95 3aehA1 GLY 1131 H 0.05 0.18 0.21 -0.55 8.43 8.31 3aehA1 GLY 1131 HA2 0.04 0.05 0.38 -0.51 4.01 3.97 3aehA1 GLY 1131 HA3 0.05 0.14 0.50 -0.51 4.01 4.19 3aehA1 GLY 1132 H 0.05 0.08 -0.13 -0.55 8.43 7.89 3aehA1 GLY 1132 HA2 0.03 0.07 0.27 -0.51 4.01 3.87 3aehA1 GLY 1132 HA3 0.01 0.01 0.50 -0.51 4.01 4.02 3aehA1 PHE 1133 H 0.19 0.21 -0.48 -0.55 8.34 7.71 3aehA1 PHE 1133 HA -0.04 0.30 0.52 -0.75 4.62 4.65 3aehA1 PHE 1133 HB2 0.01 0.02 -0.02 -0.04 3.15 3.11 3aehA1 PHE 1133 HB3 0.05 -0.14 -0.02 -0.04 3.06 2.91 3aehA1 PHE 1133 HD2 0.15 -0.12 -0.34 -0.04 7.28 6.94 3aehA1 PHE 1133 HE2 0.34 -0.04 -0.30 -0.04 7.38 7.33 3aehA1 PHE 1133 HZ 0.24 -0.01 -0.23 -0.04 7.32 7.28 3aehA1 THR 1134 H -0.67 0.73 0.50 -0.55 8.28 8.29 3aehA1 THR 1134 HA -0.12 0.21 0.91 -0.75 4.39 4.63 3aehA1 THR 1134 HB -0.07 0.03 -0.10 -0.04 4.32 4.14 3aehA1 THR 1134 HG23 -0.11 -0.00 -0.00 -0.04 1.22 1.07 3aehA1 ASP 1135 H -0.01 0.62 0.44 -0.55 8.40 8.90 3aehA1 ASP 1135 HA -0.06 0.28 0.94 -0.75 4.63 5.04 3aehA1 ASP 1135 HB2 0.16 0.10 0.13 -0.04 2.71 3.06 3aehA1 ASP 1135 HB3 -0.19 -0.04 -0.22 -0.04 2.70 2.21 3aehA1 HIS 1136 H -0.09 0.70 0.52 -0.55 8.41 9.00 3aehA1 HIS 1136 HA -0.19 0.22 0.88 -0.75 4.63 4.79 3aehA1 HIS 1136 HB2 -0.14 0.04 0.22 -0.04 3.26 3.34 3aehA1 HIS 1136 HB3 -0.10 0.03 0.17 -0.04 3.20 3.26 3aehA1 HIS 1136 HD2 -0.04 0.01 -0.06 -0.04 6.97 6.84 3aehA1 HIS 1136 HE1 -0.03 -0.00 -0.03 -0.04 7.75 7.63 3aehA1 TYR 1137 H -0.49 0.57 0.47 -0.55 8.29 8.28 3aehA1 TYR 1137 HA 0.02 0.37 1.22 -0.75 4.56 5.41 3aehA1 TYR 1137 HB2 0.04 0.04 -0.12 -0.04 3.06 2.98 3aehA1 TYR 1137 HB3 0.05 -0.01 -0.19 -0.04 2.98 2.80 3aehA1 TYR 1137 HD2 0.09 -0.01 -0.33 -0.04 7.15 6.85 3aehA1 TYR 1137 HE2 0.11 -0.03 -0.27 -0.04 6.85 6.62 3aehA1 THR 1138 H 0.14 0.59 0.46 -0.55 8.28 8.93 3aehA1 THR 1138 HA 0.11 0.33 1.15 -0.75 4.39 5.23 3aehA1 THR 1138 HB 0.07 -0.06 0.23 -0.04 4.32 4.52 3aehA1 THR 1138 HG23 0.05 0.00 -0.05 -0.04 1.22 1.19 3aehA1 LEU 1139 H 0.12 0.68 0.43 -0.55 8.37 9.06 3aehA1 LEU 1139 HA 0.09 0.28 1.16 -0.75 4.35 5.13 3aehA1 LEU 1139 HB2 0.09 -0.08 0.11 -0.04 1.64 1.72 3aehA1 LEU 1139 HB3 0.05 0.03 -0.05 -0.04 1.64 1.63 3aehA1 LEU 1139 HG 0.00 0.01 -0.11 -0.04 1.64 1.50 3aehA1 LEU 1139 HD13 0.09 -0.04 -0.39 -0.04 0.93 0.55 3aehA1 LEU 1139 HD23 -0.07 0.02 -0.20 -0.04 0.89 0.60 3aehA1 LEU 1140 H 0.15 0.72 0.41 -0.55 8.37 9.10 3aehA1 LEU 1140 HA 0.10 0.28 1.07 -0.75 4.35 5.05 3aehA1 LEU 1140 HB2 0.06 -0.02 0.08 -0.04 1.64 1.72 3aehA1 LEU 1140 HB3 0.14 -0.04 0.17 -0.04 1.64 1.87 3aehA1 LEU 1140 HG 0.14 0.03 -0.31 -0.04 1.64 1.45 3aehA1 LEU 1140 HD13 0.04 0.02 0.06 -0.04 0.93 1.01 3aehA1 LEU 1140 HD23 -0.13 -0.02 -0.03 -0.04 0.89 0.67 3aehA1 GLN 1141 H 0.14 0.65 0.44 -0.55 8.47 9.15 3aehA1 GLN 1141 HA 0.08 0.32 1.09 -0.75 4.36 5.10 3aehA1 GLN 1141 HB2 0.32 -0.01 0.05 -0.04 2.15 2.46 3aehA1 GLN 1141 HB3 0.28 0.01 0.02 -0.04 2.02 2.29 3aehA1 GLN 1141 HG2 0.05 0.01 -0.12 -0.04 2.40 2.30 3aehA1 GLN 1141 HG3 0.09 -0.08 -0.44 -0.04 2.39 1.92 3aehA1 GLN 1141 HE21 -0.10 0.05 -0.22 -0.04 6.97 6.66 3aehA1 GLN 1141 HE22 -0.05 -0.02 -0.19 -0.04 7.69 7.38 3aehA1 MET 1142 H -0.20 0.57 0.47 -0.55 8.47 8.76 3aehA1 MET 1142 HA -0.63 0.24 0.99 -0.75 4.52 4.36 3aehA1 MET 1142 HB2 -0.15 -0.08 0.12 -0.04 2.15 1.99 3aehA1 MET 1142 HB3 -0.30 0.03 0.11 -0.04 2.03 1.83 3aehA1 MET 1142 HG2 -0.12 0.04 0.18 -0.04 2.63 2.68 3aehA1 MET 1142 HG3 -0.06 0.05 -0.24 -0.04 2.56 2.27 3aehA1 MET 1142 HE3 0.08 -0.01 -0.12 -0.04 2.10 2.01 3aehA1 GLY 1143 H -1.47 0.57 0.45 -0.55 8.43 7.43 3aehA1 GLY 1143 HA2 -0.45 0.17 1.17 -0.51 4.01 4.40 3aehA1 GLY 1143 HA3 -1.01 0.01 0.29 -0.51 4.01 2.79 3aehA1 ALA 1144 H 0.03 0.56 0.43 -0.55 8.40 8.87 3aehA1 ALA 1144 HA 0.10 0.26 1.00 -0.75 4.34 4.94 3aehA1 ALA 1144 HB3 0.03 -0.01 0.12 -0.04 1.41 1.52 3aehA1 ASP 1145 H 0.19 0.54 0.40 -0.55 8.40 8.98 3aehA1 ASP 1145 HA 0.08 0.20 0.85 -0.75 4.63 5.00 3aehA1 ASP 1145 HB2 0.20 0.07 -0.05 -0.04 2.71 2.89 3aehA1 ASP 1145 HB3 0.26 -0.06 -0.25 -0.04 2.70 2.62 3aehA1 ARG 1146 H 0.01 0.51 0.42 -0.55 8.46 8.85 3aehA1 ARG 1146 HA -0.14 0.25 0.88 -0.75 4.34 4.58 3aehA1 ARG 1146 HB2 -0.07 -0.05 0.21 -0.04 1.90 1.95 3aehA1 ARG 1146 HB3 -0.27 0.06 0.13 -0.04 1.80 1.68 3aehA1 ARG 1146 HG2 -0.08 0.10 0.29 -0.04 1.67 1.94 3aehA1 ARG 1146 HG3 -0.01 -0.06 -0.15 -0.04 1.67 1.42 3aehA1 ARG 1146 HD2 0.04 -0.03 0.05 -0.04 3.22 3.24 3aehA1 ARG 1146 HD3 -0.02 0.01 0.08 -0.04 3.22 3.25 3aehA1 LYS 1147 H -0.33 0.66 0.25 -0.55 8.42 8.45 3aehA1 LYS 1147 HA -0.77 0.29 1.02 -0.75 4.32 4.10 3aehA1 LYS 1147 HB2 -0.56 -0.04 -0.09 -0.04 1.87 1.13 3aehA1 LYS 1147 HB3 -0.37 0.01 0.21 -0.04 1.79 1.60 3aehA1 LYS 1147 HG2 -0.59 -0.02 -0.22 -0.04 1.46 0.58 3aehA1 LYS 1147 HG3 -1.64 -0.04 -0.11 -0.04 1.46 -0.37 3aehA1 LYS 1147 HD2 -0.21 0.06 -0.02 -0.04 1.69 1.48 3aehA1 LYS 1147 HD3 -0.24 -0.05 -0.03 -0.04 1.68 1.32 3aehA1 LYS 1147 HE2 -0.26 -0.07 -0.06 -0.04 2.99 2.57 3aehA1 LYS 1147 HE3 -0.23 -0.04 -0.02 -0.04 2.99 2.66 3aehA1 HIS 1148 H -0.43 0.80 0.40 -0.55 8.41 8.64 3aehA1 HIS 1148 HA -0.13 0.11 0.87 -0.75 4.63 4.73 3aehA1 HIS 1148 HB2 -0.11 -0.07 0.13 -0.04 3.26 3.17 3aehA1 HIS 1148 HB3 -0.08 0.00 0.05 -0.04 3.20 3.13 3aehA1 HIS 1148 HD2 -0.06 -0.02 -0.08 -0.04 6.97 6.76 3aehA1 HIS 1148 HE1 -0.04 -0.01 -0.04 -0.04 7.75 7.62 3aehA1 GLU 1149 H -0.07 0.18 0.13 -0.55 8.60 8.29 3aehA1 GLU 1149 HA -0.11 0.26 1.09 -0.75 4.29 4.78 3aehA1 GLU 1149 HB2 -0.06 -0.04 0.21 -0.04 2.09 2.15 3aehA1 GLU 1149 HB3 -0.07 0.05 0.04 -0.04 1.99 1.98 3aehA1 GLU 1149 HG2 -0.15 0.04 -0.02 -0.04 2.34 2.18 3aehA1 GLU 1149 HG3 -0.14 -0.02 -0.08 -0.04 2.34 2.06 3aehA1 LEU 1150 H -0.07 0.79 0.15 -0.55 8.37 8.69 3aehA1 LEU 1150 HA -0.02 0.13 0.88 -0.75 4.35 4.59 3aehA1 LEU 1150 HB2 -0.03 -0.02 0.14 -0.04 1.64 1.69 3aehA1 LEU 1150 HB3 -0.01 -0.02 0.01 -0.04 1.64 1.58 3aehA1 LEU 1150 HG -0.00 0.00 -0.37 -0.04 1.64 1.23 3aehA1 LEU 1150 HD13 -0.02 -0.01 -0.06 -0.04 0.93 0.80 3aehA1 LEU 1150 HD23 -0.02 0.04 -0.14 -0.04 0.89 0.73 3aehA1 GLY 1151 H -0.01 0.15 0.10 -0.55 8.43 8.13 3aehA1 GLY 1151 HA2 0.00 0.05 0.33 -0.51 4.01 3.89 3aehA1 GLY 1151 HA3 0.02 0.01 0.56 -0.51 4.01 4.09 3aehA1 SER 1152 H 0.05 0.13 0.19 -0.55 8.46 8.28 3aehA1 SER 1152 HA -0.00 0.20 0.47 -0.75 4.49 4.40 3aehA1 SER 1152 HB2 0.06 -0.07 0.23 -0.04 3.95 4.13 3aehA1 SER 1152 HB3 0.05 0.03 0.11 -0.04 3.93 4.08 3aehA1 MET 1153 H -0.07 0.42 -0.49 -0.55 8.47 7.79 3aehA1 MET 1153 HA -0.47 0.19 0.90 -0.75 4.52 4.38 3aehA1 MET 1153 HB2 -0.80 -0.08 -0.06 -0.04 2.15 1.17 3aehA1 MET 1153 HB3 -0.16 0.15 0.10 -0.04 2.03 2.08 3aehA1 MET 1153 HG2 -0.23 -0.03 -0.45 -0.04 2.63 1.88 3aehA1 MET 1153 HG3 -0.63 0.06 -0.23 -0.04 2.56 1.72 3aehA1 MET 1153 HE3 0.04 0.00 -0.07 -0.04 2.10 2.04 3aehA1 ASP 1154 H -0.25 0.83 0.35 -0.55 8.40 8.78 3aehA1 ASP 1154 HA -0.21 0.22 0.99 -0.75 4.63 4.88 3aehA1 ASP 1154 HB2 -0.06 -0.03 0.26 -0.04 2.71 2.84 3aehA1 ASP 1154 HB3 -0.26 0.04 0.03 -0.04 2.70 2.46 3aehA1 LEU 1155 H -0.22 0.79 0.33 -0.55 8.37 8.73 3aehA1 LEU 1155 HA -0.07 0.24 1.07 -0.75 4.35 4.84 3aehA1 LEU 1155 HB2 -0.00 -0.04 -0.04 -0.04 1.64 1.52 3aehA1 LEU 1155 HB3 0.08 -0.03 0.18 -0.04 1.64 1.84 3aehA1 LEU 1155 HG 0.18 0.02 -0.36 -0.04 1.64 1.44 3aehA1 LEU 1155 HD13 0.20 0.01 -0.16 -0.04 0.93 0.93 3aehA1 LEU 1155 HD23 0.06 -0.01 -0.07 -0.04 0.89 0.83 3aehA1 PHE 1156 H 0.25 0.79 0.37 -0.55 8.34 9.20 3aehA1 PHE 1156 HA -0.04 0.39 1.15 -0.75 4.62 5.36 3aehA1 PHE 1156 HB2 0.09 -0.09 0.14 -0.04 3.15 3.24 3aehA1 PHE 1156 HB3 0.14 -0.00 -0.11 -0.04 3.06 3.05 3aehA1 PHE 1156 HD2 -0.05 0.07 -0.18 -0.04 7.28 7.08 3aehA1 PHE 1156 HE2 -0.09 0.01 -0.16 -0.04 7.38 7.11 3aehA1 PHE 1156 HZ -0.09 0.02 -0.08 -0.04 7.32 7.13 3aehA1 THR 1157 H 0.07 0.56 0.35 -0.55 8.28 8.71 3aehA1 THR 1157 HA 0.06 0.28 1.22 -0.75 4.39 5.19 3aehA1 THR 1157 HB 0.08 0.03 0.12 -0.04 4.32 4.51 3aehA1 THR 1157 HG23 0.16 -0.01 -0.12 -0.04 1.22 1.21 3aehA1 GLY 1158 H -0.43 0.65 0.45 -0.55 8.43 8.56 3aehA1 GLY 1158 HA2 -0.10 0.17 1.12 -0.51 4.01 4.69 3aehA1 GLY 1158 HA3 -0.58 0.02 0.35 -0.51 4.01 3.29 3aehA1 VAL 1159 H -0.01 0.60 0.51 -0.55 8.24 8.79 3aehA1 VAL 1159 HA -0.16 0.26 1.32 -0.75 4.13 4.79 3aehA1 VAL 1159 HB -0.23 0.04 0.19 -0.04 2.12 2.08 3aehA1 VAL 1159 HG13 0.23 -0.01 -0.06 -0.04 0.97 1.09 3aehA1 VAL 1159 HG23 -0.01 0.01 0.07 -0.04 0.95 0.98 3aehA1 MET 1160 H -0.17 0.55 0.48 -0.55 8.47 8.78 3aehA1 MET 1160 HA -0.11 0.23 1.08 -0.75 4.52 4.97 3aehA1 MET 1160 HB2 0.13 0.08 -0.03 -0.04 2.15 2.29 3aehA1 MET 1160 HB3 0.52 -0.02 -0.36 -0.04 2.03 2.13 3aehA1 MET 1160 HG2 0.17 0.00 -0.30 -0.04 2.63 2.46 3aehA1 MET 1160 HG3 0.03 -0.08 -0.24 -0.04 2.56 2.23 3aehA1 MET 1160 HE3 0.34 -0.01 -0.38 -0.04 2.10 2.01 3aehA1 ALA 1161 H -0.15 0.63 0.50 -0.55 8.40 8.83 3aehA1 ALA 1161 HA -0.10 0.22 1.17 -0.75 4.34 4.89 3aehA1 ALA 1161 HB3 -0.05 -0.01 0.16 -0.04 1.41 1.47 3aehA1 THR 1162 H -0.29 0.62 0.38 -0.55 8.28 8.45 3aehA1 THR 1162 HA -0.06 0.30 1.21 -0.75 4.39 5.08 3aehA1 THR 1162 HB -0.08 0.05 -0.03 -0.04 4.32 4.22 3aehA1 THR 1162 HG23 -0.06 -0.01 -0.40 -0.04 1.22 0.71 3aehA1 TYR 1163 H 0.11 0.63 0.45 -0.55 8.29 8.93 3aehA1 TYR 1163 HA 0.09 0.27 0.91 -0.75 4.56 5.08 3aehA1 TYR 1163 HB2 0.04 -0.07 0.14 -0.04 3.06 3.13 3aehA1 TYR 1163 HB3 0.06 0.02 0.17 -0.04 2.98 3.18 3aehA1 TYR 1163 HD2 0.06 0.12 0.03 -0.04 7.15 7.32 3aehA1 TYR 1163 HE2 -0.00 -0.03 -0.05 -0.04 6.85 6.73 3aehA1 THR 1164 H 0.13 0.60 0.39 -0.55 8.28 8.85 3aehA1 THR 1164 HA 0.09 0.33 1.13 -0.75 4.39 5.19 3aehA1 THR 1164 HB -0.00 -0.08 -0.03 -0.04 4.32 4.17 3aehA1 THR 1164 HG23 0.02 0.00 -0.23 -0.04 1.22 0.97 3aehA1 ASP 1165 H 0.09 0.63 0.42 -0.55 8.40 8.99 3aehA1 ASP 1165 HA 0.04 0.24 1.08 -0.75 4.63 5.23 3aehA1 ASP 1165 HB2 0.05 -0.01 0.05 -0.04 2.71 2.76 3aehA1 ASP 1165 HB3 0.05 -0.05 0.26 -0.04 2.70 2.91 3aehA1 THR 1166 H 0.02 0.79 0.45 -0.55 8.28 8.99 3aehA1 THR 1166 HA 0.04 0.32 1.40 -0.75 4.39 5.40 3aehA1 THR 1166 HB 0.07 -0.06 0.05 -0.04 4.32 4.34 3aehA1 THR 1166 HG23 0.16 -0.00 -0.30 -0.04 1.22 1.03 3aehA1 ASP 1167 H -0.26 0.75 0.48 -0.55 8.40 8.83 3aehA1 ASP 1167 HA -0.15 0.27 1.11 -0.75 4.63 5.11 3aehA1 ASP 1167 HB2 -1.30 -0.02 0.27 -0.04 2.71 1.61 3aehA1 ASP 1167 HB3 -0.38 0.01 0.10 -0.04 2.70 2.39 3aehA1 ALA 1168 H 0.03 0.60 0.34 -0.55 8.40 8.82 3aehA1 ALA 1168 HA -0.09 0.30 1.19 -0.75 4.34 4.99 3aehA1 ALA 1168 HB3 0.34 -0.02 -0.12 -0.04 1.41 1.57 3aehA1 SER 1169 H -0.29 0.74 0.47 -0.55 8.46 8.83 3aehA1 SER 1169 HA -0.02 0.13 0.62 -0.75 4.49 4.47 3aehA1 SER 1169 HB2 -0.05 0.13 0.30 -0.04 3.95 4.30 3aehA1 SER 1169 HB3 0.00 -0.06 0.05 -0.04 3.93 3.88 3aehA1 ALA 1170 H -0.37 0.72 0.38 -0.55 8.40 8.58 3aehA1 ALA 1170 HA -0.14 0.28 0.23 -0.75 4.34 3.96 3aehA1 ALA 1170 HB3 -0.37 0.02 -0.04 -0.04 1.41 0.98 3aehA1 ASP 1171 H -0.03 0.75 0.35 -0.55 8.40 8.92 3aehA1 ASP 1171 HA 0.00 0.07 0.57 -0.75 4.63 4.51 3aehA1 ASP 1171 HB2 0.03 -0.01 0.17 -0.04 2.71 2.86 3aehA1 ASP 1171 HB3 0.03 -0.01 0.07 -0.04 2.70 2.76 3aehA1 LEU 1172 H 0.01 0.04 -0.20 -0.55 8.37 7.68 3aehA1 LEU 1172 HA 0.23 0.26 0.65 -0.75 4.35 4.74 3aehA1 LEU 1172 HB2 0.30 -0.01 0.02 -0.04 1.64 1.91 3aehA1 LEU 1172 HB3 0.35 -0.01 0.05 -0.04 1.64 1.99 3aehA1 LEU 1172 HG 0.07 -0.07 -0.06 -0.04 1.64 1.54 3aehA1 LEU 1172 HD13 -0.08 -0.00 -0.01 -0.04 0.93 0.80 3aehA1 LEU 1172 HD23 0.06 0.03 -0.06 -0.04 0.89 0.87 3aehA1 TYR 1173 H -0.08 0.31 -0.13 -0.55 8.29 7.83 3aehA1 TYR 1173 HA 0.19 0.23 0.88 -0.75 4.56 5.11 3aehA1 TYR 1173 HB2 0.33 0.06 -0.03 -0.04 3.06 3.37 3aehA1 TYR 1173 HB3 0.30 0.04 -0.27 -0.04 2.98 3.01 3aehA1 TYR 1173 HD2 0.34 0.03 -0.35 -0.04 7.15 7.12 3aehA1 TYR 1173 HE2 0.30 0.01 -0.25 -0.04 6.85 6.87 3aehA1 SER 1174 H 0.35 0.64 0.37 -0.55 8.46 9.27 3aehA1 SER 1174 HA 0.21 0.19 0.92 -0.75 4.49 5.05 3aehA1 SER 1174 HB2 0.07 0.05 -0.13 -0.04 3.95 3.89 3aehA1 SER 1174 HB3 0.07 -0.08 0.11 -0.04 3.93 4.00 3aehA1 GLY 1175 H 0.03 0.69 0.42 -0.55 8.43 9.03 3aehA1 GLY 1175 HA2 -0.28 0.03 0.53 -0.51 4.01 3.78 3aehA1 GLY 1175 HA3 -1.10 0.07 0.70 -0.51 4.01 3.17 3aehA1 LYS 1176 H -0.77 0.66 0.44 -0.55 8.42 8.19 3aehA1 LYS 1176 HA -0.18 0.29 1.22 -0.75 4.32 4.89 3aehA1 LYS 1176 HB2 -0.17 -0.02 0.16 -0.04 1.87 1.80 3aehA1 LYS 1176 HB3 -0.10 0.02 0.00 -0.04 1.79 1.67 3aehA1 LYS 1176 HG2 -0.13 0.08 -0.02 -0.04 1.46 1.35 3aehA1 LYS 1176 HG3 -0.13 -0.06 -0.14 -0.04 1.46 1.09 3aehA1 LYS 1176 HD2 -0.06 -0.03 -0.02 -0.04 1.69 1.54 3aehA1 LYS 1176 HD3 -0.06 0.02 -0.04 -0.04 1.68 1.57 3aehA1 LYS 1176 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.88 3aehA1 LYS 1176 HE3 -0.05 0.01 -0.04 -0.04 2.99 2.86 3aehA1 THR 1177 H -0.02 0.77 0.47 -0.55 8.28 8.95 3aehA1 THR 1177 HA -0.02 0.39 1.15 -0.75 4.39 5.16 3aehA1 THR 1177 HB 0.06 -0.04 0.07 -0.04 4.32 4.36 3aehA1 THR 1177 HG23 -0.05 -0.00 -0.26 -0.04 1.22 0.87 3aehA1 LYS 1178 H -0.01 0.61 0.43 -0.55 8.42 8.91 3aehA1 LYS 1178 HA 0.05 0.26 1.15 -0.75 4.32 5.03 3aehA1 LYS 1178 HB2 0.04 -0.01 0.21 -0.04 1.87 2.07 3aehA1 LYS 1178 HB3 0.09 0.01 0.11 -0.04 1.79 1.97 3aehA1 LYS 1178 HG2 0.04 0.03 0.15 -0.04 1.46 1.63 3aehA1 LYS 1178 HG3 0.01 -0.01 -0.15 -0.04 1.46 1.27 3aehA1 LYS 1178 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 3aehA1 LYS 1178 HD3 0.01 -0.00 -0.02 -0.04 1.68 1.62 3aehA1 LYS 1178 HE2 0.04 -0.01 0.02 -0.04 2.99 3.00 3aehA1 LYS 1178 HE3 0.04 0.02 0.03 -0.04 2.99 3.04 3aehA1 SER 1179 H 0.08 0.67 0.49 -0.55 8.46 9.16 3aehA1 SER 1179 HA 0.04 0.29 1.23 -0.75 4.49 5.29 3aehA1 SER 1179 HB2 -0.04 -0.09 -0.01 -0.04 3.95 3.76 3aehA1 SER 1179 HB3 -0.16 0.08 -0.03 -0.04 3.93 3.78 3aehA1 TRP 1180 H -0.33 0.50 0.47 -0.55 7.97 8.07 3aehA1 TRP 1180 HA -0.22 0.28 0.97 -0.75 4.62 4.90 3aehA1 TRP 1180 HB2 -0.18 0.06 0.28 -0.04 3.23 3.34 3aehA1 TRP 1180 HB3 0.04 -0.02 0.04 -0.04 3.23 3.26 3aehA1 TRP 1180 HD1 0.06 -0.00 -0.00 -0.04 7.22 7.24 3aehA1 TRP 1180 HE1 -0.36 -0.01 -0.00 -0.04 10.20 9.79 3aehA1 TRP 1180 HE3 -0.06 0.10 -0.09 -0.04 7.59 7.51 3aehA1 TRP 1180 HZ2 -0.07 -0.01 -0.01 -0.04 7.44 7.31 3aehA1 TRP 1180 HZ3 0.11 0.00 -0.07 -0.04 7.13 7.13 3aehA1 TRP 1180 HH2 0.16 -0.01 -0.03 -0.04 7.19 7.26 3aehA1 GLY 1181 H -0.08 0.60 0.49 -0.55 8.43 8.89 3aehA1 GLY 1181 HA2 -0.31 0.03 0.50 -0.51 4.01 3.71 3aehA1 GLY 1181 HA3 -0.27 0.15 0.68 -0.51 4.01 4.05 3aehA1 GLY 1182 H -0.04 0.50 0.50 -0.55 8.43 8.85 3aehA1 GLY 1182 HA2 -0.07 0.06 0.51 -0.51 4.01 4.00 3aehA1 GLY 1182 HA3 -0.01 0.06 0.70 -0.51 4.01 4.24 3aehA1 GLY 1183 H -0.21 0.52 0.51 -0.55 8.43 8.70 3aehA1 GLY 1183 HA2 -0.15 0.02 0.64 -0.51 4.01 4.01 3aehA1 GLY 1183 HA3 -0.05 0.15 0.69 -0.51 4.01 4.29 3aehA1 PHE 1184 H 0.17 0.58 0.51 -0.55 8.34 9.04 3aehA1 PHE 1184 HA 0.03 0.25 1.20 -0.75 4.62 5.35 3aehA1 PHE 1184 HB2 0.05 -0.06 0.14 -0.04 3.15 3.23 3aehA1 PHE 1184 HB3 0.00 0.06 0.14 -0.04 3.06 3.23 3aehA1 PHE 1184 HD2 0.01 0.08 0.04 -0.04 7.28 7.37 3aehA1 PHE 1184 HE2 0.02 -0.01 -0.01 -0.04 7.38 7.33 3aehA1 PHE 1184 HZ 0.02 -0.01 -0.01 -0.04 7.32 7.28 3aehA1 TYR 1185 H -0.16 0.55 0.38 -0.55 8.29 8.50 3aehA1 TYR 1185 HA 0.16 0.23 0.98 -0.75 4.56 5.19 3aehA1 TYR 1185 HB2 0.10 0.03 -0.00 -0.04 3.06 3.14 3aehA1 TYR 1185 HB3 0.10 -0.01 -0.19 -0.04 2.98 2.83 3aehA1 TYR 1185 HD2 0.15 0.00 -0.43 -0.04 7.15 6.84 3aehA1 TYR 1185 HE2 0.33 0.06 -0.34 -0.04 6.85 6.86 3aehA1 ALA 1186 H 0.32 0.61 0.36 -0.55 8.40 9.15 3aehA1 ALA 1186 HA 0.25 0.40 0.90 -0.75 4.34 5.14 3aehA1 ALA 1186 HB3 0.27 -0.01 0.07 -0.04 1.41 1.69 3aehA1 SER 1187 H 0.26 0.64 0.33 -0.55 8.46 9.15 3aehA1 SER 1187 HA -0.05 0.21 1.12 -0.75 4.49 5.02 3aehA1 SER 1187 HB2 0.08 -0.03 0.13 -0.04 3.95 4.08 3aehA1 SER 1187 HB3 -0.09 0.04 0.02 -0.04 3.93 3.86 3aehA1 GLY 1188 H -1.09 0.51 0.28 -0.55 8.43 7.59 3aehA1 GLY 1188 HA2 -0.37 0.37 1.04 -0.51 4.01 4.54 3aehA1 GLY 1188 HA3 -1.12 -0.06 0.30 -0.51 4.01 2.61 3aehA1 LEU 1189 H -0.25 0.75 0.38 -0.55 8.37 8.70 3aehA1 LEU 1189 HA 0.02 0.20 1.06 -0.75 4.35 4.88 3aehA1 LEU 1189 HB2 0.00 0.02 0.12 -0.04 1.64 1.74 3aehA1 LEU 1189 HB3 -0.04 0.02 -0.06 -0.04 1.64 1.52 3aehA1 LEU 1189 HG -0.04 0.07 -0.17 -0.04 1.64 1.46 3aehA1 LEU 1189 HD13 -0.04 -0.01 -0.33 -0.04 0.93 0.51 3aehA1 LEU 1189 HD23 -0.16 -0.01 -0.26 -0.04 0.89 0.42 3aehA1 PHE 1190 H 0.22 0.77 0.29 -0.55 8.34 9.07 3aehA1 PHE 1190 HA -0.03 0.28 0.91 -0.75 4.62 5.03 3aehA1 PHE 1190 HB2 -0.10 -0.03 0.15 -0.04 3.15 3.12 3aehA1 PHE 1190 HB3 -0.04 -0.11 0.12 -0.04 3.06 2.99 3aehA1 PHE 1190 HD2 0.02 0.07 -0.22 -0.04 7.28 7.11 3aehA1 PHE 1190 HE2 0.23 0.01 -0.13 -0.04 7.38 7.44 3aehA1 PHE 1190 HZ 0.28 0.02 -0.10 -0.04 7.32 7.48 3aehA1 ARG 1191 H 0.06 0.73 0.39 -0.55 8.46 9.09 3aehA1 ARG 1191 HA -0.01 0.10 0.58 -0.75 4.34 4.26 3aehA1 ARG 1191 HB2 0.01 0.07 0.24 -0.04 1.90 2.19 3aehA1 ARG 1191 HB3 0.03 -0.06 0.06 -0.04 1.80 1.79 3aehA1 ARG 1191 HG2 -0.00 0.02 0.02 -0.04 1.67 1.67 3aehA1 ARG 1191 HG3 -0.01 0.00 0.07 -0.04 1.67 1.69 3aehA1 ARG 1191 HD2 -0.00 0.00 0.02 -0.04 3.22 3.19 3aehA1 ARG 1191 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.15 3aehA1 SER 1192 H 0.07 0.03 -0.12 -0.55 8.46 7.90 3aehA1 SER 1192 HA 0.01 0.10 0.50 -0.75 4.49 4.35 3aehA1 SER 1192 HB2 0.05 0.06 0.08 -0.04 3.95 4.11 3aehA1 SER 1192 HB3 0.03 -0.01 0.12 -0.04 3.93 4.04 3aehA1 GLY 1193 H -0.12 0.34 -0.39 -0.55 8.43 7.71 3aehA1 GLY 1193 HA2 -0.18 0.03 0.36 -0.51 4.01 3.71 3aehA1 GLY 1193 HA3 -0.39 0.35 0.89 -0.51 4.01 4.34 3aehA1 ALA 1194 H -0.72 -0.02 -0.06 -0.55 8.40 7.05 3aehA1 ALA 1194 HA -0.53 0.24 0.78 -0.75 4.34 4.08 3aehA1 ALA 1194 HB3 -0.31 -0.01 0.11 -0.04 1.41 1.15 3aehA1 TYR 1195 H -0.19 0.60 0.45 -0.55 8.29 8.60 3aehA1 TYR 1195 HA 0.18 0.21 0.66 -0.75 4.56 4.86 3aehA1 TYR 1195 HB2 -0.06 0.09 0.16 -0.04 3.06 3.21 3aehA1 TYR 1195 HB3 -0.05 0.04 -0.12 -0.04 2.98 2.82 3aehA1 TYR 1195 HD2 -0.03 0.10 -0.36 -0.04 7.15 6.82 3aehA1 TYR 1195 HE2 0.02 -0.02 -0.26 -0.04 6.85 6.55 3aehA1 PHE 1196 H -0.06 0.60 0.44 -0.55 8.34 8.76 3aehA1 PHE 1196 HA 0.05 0.29 0.71 -0.75 4.62 4.92 3aehA1 PHE 1196 HB2 0.11 0.06 0.24 -0.04 3.15 3.52 3aehA1 PHE 1196 HB3 0.10 -0.01 0.14 -0.04 3.06 3.26 3aehA1 PHE 1196 HD2 0.28 0.03 -0.19 -0.04 7.28 7.36 3aehA1 PHE 1196 HE2 0.22 0.02 -0.14 -0.04 7.38 7.43 3aehA1 PHE 1196 HZ 0.11 0.01 -0.12 -0.04 7.32 7.28 3aehA1 ASP 1197 H 0.36 0.57 0.38 -0.55 8.40 9.16 3aehA1 ASP 1197 HA 0.20 0.20 0.94 -0.75 4.63 5.23 3aehA1 ASP 1197 HB2 0.12 -0.01 -0.15 -0.04 2.71 2.63 3aehA1 ASP 1197 HB3 0.16 -0.09 0.06 -0.04 2.70 2.79 3aehA1 VAL 1198 H 0.31 0.69 0.42 -0.55 8.24 9.11 3aehA1 VAL 1198 HA 0.18 0.36 1.22 -0.75 4.13 5.13 3aehA1 VAL 1198 HB 0.26 -0.03 0.18 -0.04 2.12 2.49 3aehA1 VAL 1198 HG13 0.14 0.01 -0.03 -0.04 0.97 1.04 3aehA1 VAL 1198 HG23 0.16 -0.02 0.01 -0.04 0.95 1.06 3aehA1 ILE 1199 H 0.09 0.55 0.43 -0.55 8.25 8.78 3aehA1 ILE 1199 HA 0.20 0.25 1.12 -0.75 4.18 4.99 3aehA1 ILE 1199 HB 0.11 -0.03 -0.27 -0.04 1.89 1.65 3aehA1 ILE 1199 HG12 -0.01 -0.04 -0.35 -0.04 1.49 1.06 3aehA1 ILE 1199 HG13 0.13 0.19 0.01 -0.04 1.21 1.49 3aehA1 ILE 1199 HG23 0.14 -0.00 -0.15 -0.04 0.93 0.87 3aehA1 ILE 1199 HD13 -0.04 -0.02 -0.28 -0.04 0.88 0.51 3aehA1 ALA 1200 H 0.16 0.60 0.39 -0.55 8.40 9.01 3aehA1 ALA 1200 HA 0.08 0.31 0.95 -0.75 4.34 4.93 3aehA1 ALA 1200 HB3 0.13 -0.01 0.16 -0.04 1.41 1.64 3aehA1 LYS 1201 H 0.09 0.61 0.38 -0.55 8.42 8.95 3aehA1 LYS 1201 HA 0.04 0.19 1.12 -0.75 4.32 4.92 3aehA1 LYS 1201 HB2 -0.15 0.06 -0.03 -0.04 1.87 1.71 3aehA1 LYS 1201 HB3 -0.10 -0.03 -0.18 -0.04 1.79 1.44 3aehA1 LYS 1201 HG2 -0.23 -0.11 -0.34 -0.04 1.46 0.73 3aehA1 LYS 1201 HG3 -0.41 0.01 -0.22 -0.04 1.46 0.80 3aehA1 LYS 1201 HD2 -0.36 0.02 -0.25 -0.04 1.69 1.05 3aehA1 LYS 1201 HD3 -0.31 -0.05 -0.29 -0.04 1.68 0.99 3aehA1 LYS 1201 HE2 -1.57 -0.09 -0.27 -0.04 2.99 1.03 3aehA1 LYS 1201 HE3 -1.65 0.01 -0.26 -0.04 2.99 1.05 3aehA1 TYR 1202 H 0.04 0.57 0.49 -0.55 8.29 8.83 3aehA1 TYR 1202 HA -0.07 0.30 1.03 -0.75 4.56 5.07 3aehA1 TYR 1202 HB2 -0.02 -0.02 0.07 -0.04 3.06 3.05 3aehA1 TYR 1202 HB3 -0.06 -0.03 0.21 -0.04 2.98 3.06 3aehA1 TYR 1202 HD2 -0.18 -0.02 -0.02 -0.04 7.15 6.89 3aehA1 TYR 1202 HE2 -0.26 -0.03 -0.05 -0.04 6.85 6.47 3aehA1 ILE 1203 H -0.64 0.64 0.42 -0.55 8.25 8.12 3aehA1 ILE 1203 HA -0.59 0.24 1.14 -0.75 4.18 4.22 3aehA1 ILE 1203 HB -0.28 -0.06 0.00 -0.04 1.89 1.52 3aehA1 ILE 1203 HG12 -0.29 0.01 -0.20 -0.04 1.49 0.97 3aehA1 ILE 1203 HG13 -0.30 0.05 -0.55 -0.04 1.21 0.37 3aehA1 ILE 1203 HG23 -0.30 0.01 -0.23 -0.04 0.93 0.37 3aehA1 ILE 1203 HD13 -0.26 0.02 -0.27 -0.04 0.88 0.32 3aehA1 HIS 1204 H -0.90 0.80 0.44 -0.55 8.41 8.20 3aehA1 HIS 1204 HA -0.45 0.17 1.12 -0.75 4.63 4.72 3aehA1 HIS 1204 HB2 -0.94 -0.03 0.07 -0.04 3.26 2.32 3aehA1 HIS 1204 HB3 -1.81 -0.04 0.23 -0.04 3.20 1.54 3aehA1 HIS 1204 HD2 0.04 -0.06 -0.29 -0.04 6.97 6.62 3aehA1 HIS 1204 HE1 0.07 -0.04 -0.01 -0.04 7.75 7.72 3aehA1 ASN 1205 H -0.57 0.82 0.41 -0.55 8.53 8.65 3aehA1 ASN 1205 HA -0.16 0.21 1.04 -0.75 4.76 5.10 3aehA1 ASN 1205 HB2 -0.23 -0.10 0.03 -0.04 2.88 2.54 3aehA1 ASN 1205 HB3 -0.16 0.01 -0.12 -0.04 2.79 2.48 3aehA1 ASN 1205 HD21 -0.16 0.06 -0.32 -0.04 7.03 6.56 3aehA1 ASN 1205 HD22 -0.14 0.03 -0.26 -0.04 7.74 7.32 3aehA1 GLU 1206 H -0.04 0.70 0.39 -0.55 8.60 9.10 3aehA1 GLU 1206 HA -0.11 0.12 0.97 -0.75 4.29 4.51 3aehA1 GLU 1206 HB2 0.15 -0.02 0.07 -0.04 2.09 2.26 3aehA1 GLU 1206 HB3 0.07 0.08 0.31 -0.04 1.99 2.41 3aehA1 GLU 1206 HG2 0.02 -0.04 -0.01 -0.04 2.34 2.26 3aehA1 GLU 1206 HG3 -0.03 0.07 -0.09 -0.04 2.34 2.25 3aehA1 ASN 1207 H -0.38 0.69 0.37 -0.55 8.53 8.67 3aehA1 ASN 1207 HA -0.08 0.20 1.01 -0.75 4.76 5.13 3aehA1 ASN 1207 HB2 -1.97 0.05 0.17 -0.04 2.88 1.10 3aehA1 ASN 1207 HB3 -0.70 -0.02 -0.07 -0.04 2.79 1.96 3aehA1 ASN 1207 HD21 -0.37 -0.06 -0.23 -0.04 7.03 6.33 3aehA1 ASN 1207 HD22 -0.94 0.19 -0.22 -0.04 7.74 6.73 3aehA1 LYS 1208 H -0.10 0.79 0.39 -0.55 8.42 8.95 3aehA1 LYS 1208 HA 0.06 0.25 1.00 -0.75 4.32 4.88 3aehA1 LYS 1208 HB2 -0.10 -0.04 0.26 -0.04 1.87 1.96 3aehA1 LYS 1208 HB3 -0.02 -0.03 0.08 -0.04 1.79 1.78 3aehA1 LYS 1208 HG2 -0.02 0.10 -0.18 -0.04 1.46 1.32 3aehA1 LYS 1208 HG3 -0.05 0.03 -0.21 -0.04 1.46 1.19 3aehA1 LYS 1208 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.60 3aehA1 LYS 1208 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 3aehA1 LYS 1208 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 3aehA1 LYS 1208 HE3 -0.00 0.01 -0.08 -0.04 2.99 2.87 3aehA1 TYR 1209 H 0.26 0.75 0.34 -0.55 8.29 9.09 3aehA1 TYR 1209 HA 0.09 0.20 1.17 -0.75 4.56 5.27 3aehA1 TYR 1209 HB2 0.23 0.03 -0.05 -0.04 3.06 3.24 3aehA1 TYR 1209 HB3 0.19 0.04 -0.20 -0.04 2.98 2.96 3aehA1 TYR 1209 HD2 0.12 -0.03 -0.43 -0.04 7.15 6.77 3aehA1 TYR 1209 HE2 0.05 0.04 -0.23 -0.04 6.85 6.67 3aehA1 ASP 1210 H 0.13 0.78 0.44 -0.55 8.40 9.20 3aehA1 ASP 1210 HA 0.09 0.15 0.77 -0.75 4.63 4.89 3aehA1 ASP 1210 HB2 0.09 0.01 0.19 -0.04 2.71 2.96 3aehA1 ASP 1210 HB3 0.06 0.01 -0.10 -0.04 2.70 2.62 3aehA1 LEU 1211 H 0.00 0.63 0.14 -0.55 8.37 8.60 3aehA1 LEU 1211 HA 0.12 0.20 0.90 -0.75 4.35 4.82 3aehA1 LEU 1211 HB2 -0.26 0.11 0.12 -0.04 1.64 1.57 3aehA1 LEU 1211 HB3 -1.20 -0.01 0.04 -0.04 1.64 0.43 3aehA1 LEU 1211 HG 0.24 0.01 -0.04 -0.04 1.64 1.81 3aehA1 LEU 1211 HD13 0.26 0.03 -0.31 -0.04 0.93 0.87 3aehA1 LEU 1211 HD23 0.06 0.01 -0.04 -0.04 0.89 0.87 3aehA1 ASN 1212 H 0.21 0.81 0.09 -0.55 8.53 9.10 3aehA1 ASN 1212 HA 0.03 0.03 0.57 -0.75 4.76 4.64 3aehA1 ASN 1212 HB2 0.18 0.09 0.13 -0.04 2.88 3.24 3aehA1 ASN 1212 HB3 0.10 -0.05 0.11 -0.04 2.79 2.92 3aehA1 ASN 1212 HD21 0.08 -0.03 -0.22 -0.04 7.03 6.83 3aehA1 ASN 1212 HD22 0.09 0.22 -0.13 -0.04 7.74 7.87 3aehA1 PHE 1213 H -0.19 0.38 -0.18 -0.55 8.34 7.80 3aehA1 PHE 1213 HA 0.04 -0.01 0.44 -0.75 4.62 4.33 3aehA1 PHE 1213 HB2 0.04 -0.05 0.07 -0.04 3.15 3.16 3aehA1 PHE 1213 HB3 0.06 0.30 0.07 -0.04 3.06 3.45 3aehA1 PHE 1213 HD2 0.07 0.05 -0.27 -0.04 7.28 7.08 3aehA1 PHE 1213 HE2 0.08 0.12 -0.04 -0.04 7.38 7.49 3aehA1 PHE 1213 HZ 0.02 0.01 -0.26 -0.04 7.32 7.05 3aehA1 ALA 1214 H 0.16 0.16 0.14 -0.55 8.40 8.31 3aehA1 ALA 1214 HA 0.09 0.04 0.33 -0.75 4.34 4.04 3aehA1 ALA 1214 HB3 0.20 0.06 -0.02 -0.04 1.41 1.61 3aehA1 GLY 1215 H 0.01 0.02 -0.19 -0.55 8.43 7.72 3aehA1 GLY 1215 HA2 -0.01 -0.03 0.27 -0.51 4.01 3.73 3aehA1 GLY 1215 HA3 -0.00 0.06 0.37 -0.51 4.01 3.93 3aehA1 ALA 1216 H -0.15 0.34 -0.31 -0.55 8.40 7.72 3aehA1 ALA 1216 HA -0.07 0.07 0.35 -0.75 4.34 3.94 3aehA1 ALA 1216 HB3 -0.30 -0.01 0.08 -0.04 1.41 1.14 3aehA1 GLY 1217 H -0.09 -0.02 -0.11 -0.55 8.43 7.67 3aehA1 GLY 1217 HA2 -0.01 -0.04 0.29 -0.51 4.01 3.74 3aehA1 GLY 1217 HA3 -0.01 0.09 0.40 -0.51 4.01 3.99 3aehA1 LYS 1218 H 0.02 0.05 0.20 -0.55 8.42 8.14 3aehA1 LYS 1218 HA 0.07 0.14 0.70 -0.75 4.32 4.48 3aehA1 LYS 1218 HB2 0.03 -0.05 0.20 -0.04 1.87 2.01 3aehA1 LYS 1218 HB3 0.05 0.02 -0.04 -0.04 1.79 1.77 3aehA1 LYS 1218 HG2 0.03 -0.04 0.00 -0.04 1.46 1.41 3aehA1 LYS 1218 HG3 0.02 -0.02 0.00 -0.04 1.46 1.43 3aehA1 LYS 1218 HD2 0.03 -0.02 -0.10 -0.04 1.69 1.56 3aehA1 LYS 1218 HD3 0.06 0.08 -0.10 -0.04 1.68 1.68 3aehA1 LYS 1218 HE2 -0.01 0.01 -0.27 -0.04 2.99 2.68 3aehA1 LYS 1218 HE3 0.03 -0.02 -0.33 -0.04 2.99 2.63 3aehA1 GLN 1219 H 0.15 0.64 0.38 -0.55 8.47 9.10 3aehA1 GLN 1219 HA 0.15 0.12 0.90 -0.75 4.36 4.78 3aehA1 GLN 1219 HB2 0.30 -0.04 0.11 -0.04 2.15 2.48 3aehA1 GLN 1219 HB3 0.35 0.01 -0.03 -0.04 2.02 2.31 3aehA1 GLN 1219 HG2 0.10 0.07 -0.51 -0.04 2.40 2.02 3aehA1 GLN 1219 HG3 0.17 -0.08 -0.10 -0.04 2.39 2.34 3aehA1 GLN 1219 HE21 0.03 -0.11 0.04 -0.04 6.97 6.89 3aehA1 GLN 1219 HE22 0.02 0.42 -0.16 -0.04 7.69 7.93 3aehA1 ASN 1220 H 0.16 0.20 0.22 -0.55 8.53 8.55 3aehA1 ASN 1220 HA 0.10 0.38 1.14 -0.75 4.76 5.62 3aehA1 ASN 1220 HB2 0.09 -0.03 0.19 -0.04 2.88 3.09 3aehA1 ASN 1220 HB3 0.05 0.01 0.08 -0.04 2.79 2.89 3aehA1 ASN 1220 HD21 0.05 -0.01 -0.11 -0.04 7.03 6.92 3aehA1 ASN 1220 HD22 0.08 -0.03 -0.12 -0.04 7.74 7.63 3aehA1 PHE 1221 H -0.21 0.65 0.40 -0.55 8.34 8.63 3aehA1 PHE 1221 HA -0.02 0.07 0.55 -0.75 4.62 4.46 3aehA1 PHE 1221 HB2 -0.12 -0.00 0.14 -0.04 3.15 3.12 3aehA1 PHE 1221 HB3 -0.09 0.11 -0.01 -0.04 3.06 3.02 3aehA1 PHE 1221 HD2 -0.34 0.00 -0.36 -0.04 7.28 6.55 3aehA1 PHE 1221 HE2 -0.40 0.02 -0.15 -0.04 7.38 6.81 3aehA1 PHE 1221 HZ -0.70 -0.02 -0.16 -0.04 7.32 6.40 3aehA1 ARG 1222 H 0.07 0.16 0.30 -0.55 8.46 8.45 3aehA1 ARG 1222 HA -0.22 0.34 1.07 -0.75 4.34 4.78 3aehA1 ARG 1222 HB2 -0.02 -0.06 0.13 -0.04 1.90 1.91 3aehA1 ARG 1222 HB3 -0.16 0.11 0.18 -0.04 1.80 1.89 3aehA1 ARG 1222 HG2 -0.01 -0.10 -0.30 -0.04 1.67 1.22 3aehA1 ARG 1222 HG3 0.06 -0.02 0.02 -0.04 1.67 1.69 3aehA1 ARG 1222 HD2 0.27 0.09 0.02 -0.04 3.22 3.56 3aehA1 ARG 1222 HD3 0.12 -0.03 -0.00 -0.04 3.22 3.26 3aehA1 SER 1223 H -0.30 0.62 0.49 -0.55 8.46 8.72 3aehA1 SER 1223 HA -0.03 0.16 0.84 -0.75 4.49 4.70 3aehA1 SER 1223 HB2 0.00 0.07 0.05 -0.04 3.95 4.03 3aehA1 SER 1223 HB3 0.04 -0.02 0.07 -0.04 3.93 3.98 3aehA1 HIS 1224 H 0.20 0.79 0.50 -0.55 8.41 9.35 3aehA1 HIS 1224 HA -0.31 0.16 0.67 -0.75 4.63 4.40 3aehA1 HIS 1224 HB2 -0.33 0.09 0.33 -0.04 3.26 3.31 3aehA1 HIS 1224 HB3 -0.21 0.01 0.15 -0.04 3.20 3.11 3aehA1 HIS 1224 HD2 0.03 0.23 0.20 -0.04 6.97 7.38 3aehA1 HIS 1224 HE1 0.16 -0.02 -0.04 -0.04 7.75 7.80 3aehA1 SER 1225 H -0.30 0.63 0.48 -0.55 8.46 8.72 3aehA1 SER 1225 HA -0.08 0.14 0.72 -0.75 4.49 4.52 3aehA1 SER 1225 HB2 0.15 0.14 0.14 -0.04 3.95 4.34 3aehA1 SER 1225 HB3 0.07 -0.01 0.11 -0.04 3.93 4.06 3aehA1 LEU 1226 H 0.02 0.51 0.43 -0.55 8.37 8.78 3aehA1 LEU 1226 HA 0.11 0.28 1.03 -0.75 4.35 5.02 3aehA1 LEU 1226 HB2 0.05 -0.06 0.22 -0.04 1.64 1.80 3aehA1 LEU 1226 HB3 0.07 0.02 0.08 -0.04 1.64 1.76 3aehA1 LEU 1226 HG 0.05 -0.04 -0.00 -0.04 1.64 1.60 3aehA1 LEU 1226 HD13 0.04 -0.01 0.01 -0.04 0.93 0.93 3aehA1 LEU 1226 HD23 0.15 0.02 0.11 -0.04 0.89 1.14 3aehA1 TYR 1227 H 0.13 0.49 0.35 -0.55 8.29 8.71 3aehA1 TYR 1227 HA 0.09 0.25 0.83 -0.75 4.56 4.98 3aehA1 TYR 1227 HB2 -0.06 0.02 -0.33 -0.04 3.06 2.65 3aehA1 TYR 1227 HB3 -0.10 -0.05 -0.03 -0.04 2.98 2.76 3aehA1 TYR 1227 HD2 -0.50 -0.02 -0.47 -0.04 7.15 6.11 3aehA1 TYR 1227 HE2 -0.30 -0.04 -0.39 -0.04 6.85 6.09 3aehA1 ALA 1228 H -0.67 0.78 0.46 -0.55 8.40 8.42 3aehA1 ALA 1228 HA -0.22 0.29 0.98 -0.75 4.34 4.64 3aehA1 ALA 1228 HB3 -1.16 -0.02 0.09 -0.04 1.41 0.28 3aehA1 GLY 1229 H -0.22 0.51 0.40 -0.55 8.43 8.58 3aehA1 GLY 1229 HA2 -0.36 0.30 1.16 -0.51 4.01 4.59 3aehA1 GLY 1229 HA3 -0.06 -0.03 0.26 -0.51 4.01 3.68 3aehA1 ALA 1230 H 0.17 0.72 0.46 -0.55 8.40 9.20 3aehA1 ALA 1230 HA 0.17 0.26 1.15 -0.75 4.34 5.16 3aehA1 ALA 1230 HB3 0.29 -0.01 0.08 -0.04 1.41 1.73 3aehA1 GLU 1231 H 0.18 0.56 0.45 -0.55 8.60 9.25 3aehA1 GLU 1231 HA 0.11 0.31 1.27 -0.75 4.29 5.22 3aehA1 GLU 1231 HB2 0.11 0.00 -0.00 -0.04 2.09 2.16 3aehA1 GLU 1231 HB3 0.16 -0.05 0.09 -0.04 1.99 2.15 3aehA1 GLU 1231 HG2 0.26 -0.00 -0.34 -0.04 2.34 2.22 3aehA1 GLU 1231 HG3 0.15 0.13 -0.02 -0.04 2.34 2.56 3aehA1 VAL 1232 H 0.03 0.69 0.52 -0.55 8.24 8.93 3aehA1 VAL 1232 HA -0.16 0.28 1.07 -0.75 4.13 4.57 3aehA1 VAL 1232 HB -0.04 0.04 0.22 -0.04 2.12 2.29 3aehA1 VAL 1232 HG13 0.08 -0.03 -0.07 -0.04 0.97 0.91 3aehA1 VAL 1232 HG23 0.02 -0.01 -0.01 -0.04 0.95 0.91 3aehA1 GLY 1233 H -0.59 0.56 0.49 -0.55 8.43 8.34 3aehA1 GLY 1233 HA2 -0.07 0.13 0.65 -0.51 4.01 4.21 3aehA1 GLY 1233 HA3 -0.38 0.01 0.40 -0.51 4.01 3.53 3aehA1 TYR 1234 H 0.19 0.51 0.18 -0.55 8.29 8.62 3aehA1 TYR 1234 HA -0.05 0.18 0.64 -0.75 4.56 4.57 3aehA1 TYR 1234 HB2 -0.03 -0.04 -0.37 -0.04 3.06 2.58 3aehA1 TYR 1234 HB3 0.06 0.01 0.03 -0.04 2.98 3.04 3aehA1 TYR 1234 HD2 -0.61 0.04 -0.27 -0.04 7.15 6.27 3aehA1 TYR 1234 HE2 -0.28 0.05 -0.03 -0.04 6.85 6.55 3aehA1 ARG 1235 H -0.18 0.59 0.17 -0.55 8.46 8.49 3aehA1 ARG 1235 HA 0.06 0.17 0.87 -0.75 4.34 4.68 3aehA1 ARG 1235 HB2 -0.20 -0.04 0.02 -0.04 1.90 1.64 3aehA1 ARG 1235 HB3 -0.18 0.01 0.17 -0.04 1.80 1.76 3aehA1 ARG 1235 HG2 -0.42 -0.03 -0.37 -0.04 1.67 0.81 3aehA1 ARG 1235 HG3 -0.44 0.01 -0.18 -0.04 1.67 1.02 3aehA1 ARG 1235 HD2 -0.39 0.01 -0.11 -0.04 3.22 2.70 3aehA1 ARG 1235 HD3 -1.30 -0.01 -0.18 -0.04 3.22 1.68 3aehA1 TYR 1236 H 0.28 0.90 0.45 -0.55 8.29 9.36 3aehA1 TYR 1236 HA 0.18 0.17 1.00 -0.75 4.56 5.15 3aehA1 TYR 1236 HB2 0.09 -0.05 0.23 -0.04 3.06 3.30 3aehA1 TYR 1236 HB3 0.09 0.05 0.02 -0.04 2.98 3.09 3aehA1 TYR 1236 HD2 0.09 0.08 0.04 -0.04 7.15 7.33 3aehA1 TYR 1236 HE2 -0.12 -0.01 -0.02 -0.04 6.85 6.66 3aehA1 HIS 1237 H 0.27 0.18 0.12 -0.55 8.41 8.42 3aehA1 HIS 1237 HA 0.21 0.11 0.95 -0.75 4.63 5.15 3aehA1 HIS 1237 HB2 0.08 -0.05 0.14 -0.04 3.26 3.38 3aehA1 HIS 1237 HB3 0.08 0.21 0.08 -0.04 3.20 3.52 3aehA1 HIS 1237 HD2 0.13 0.07 -0.15 -0.04 6.97 6.97 3aehA1 HIS 1237 HE1 -0.12 -0.02 -0.10 -0.04 7.75 7.46 3aehA1 LEU 1238 H 0.13 0.42 0.31 -0.55 8.37 8.69 3aehA1 LEU 1238 HA 0.09 0.15 0.82 -0.75 4.35 4.66 3aehA1 LEU 1238 HB2 0.04 -0.07 -0.01 -0.04 1.64 1.57 3aehA1 LEU 1238 HB3 0.04 -0.02 0.02 -0.04 1.64 1.64 3aehA1 LEU 1238 HG 0.08 0.02 -0.07 -0.04 1.64 1.64 3aehA1 LEU 1238 HD13 0.00 -0.01 -0.09 -0.04 0.93 0.79 3aehA1 LEU 1238 HD23 0.05 0.02 -0.04 -0.04 0.89 0.88 3aehA1 THR 1239 H 0.13 0.34 0.28 -0.55 8.28 8.48 3aehA1 THR 1239 HA 0.06 0.23 0.68 -0.75 4.39 4.60 3aehA1 THR 1239 HB 0.03 -0.06 0.23 -0.04 4.32 4.47 3aehA1 THR 1239 HG23 0.02 0.03 -0.11 -0.04 1.22 1.12 3aehA1 ASP 1240 H 0.03 0.16 0.16 -0.55 8.40 8.19 3aehA1 ASP 1240 HA -0.01 0.13 0.49 -0.75 4.63 4.48 3aehA1 ASP 1240 HB2 -0.00 -0.05 0.15 -0.04 2.71 2.77 3aehA1 ASP 1240 HB3 -0.02 0.06 0.01 -0.04 2.70 2.71 3aehA1 THR 1241 H 0.03 -0.04 -0.17 -0.55 8.28 7.55 3aehA1 THR 1241 HA 0.06 0.33 1.10 -0.75 4.39 5.13 3aehA1 THR 1241 HB -0.12 0.23 0.30 -0.04 4.32 4.70 3aehA1 THR 1241 HG23 -0.04 -0.02 -0.09 -0.04 1.22 1.03 3aehA1 THR 1242 H 0.10 0.05 -0.03 -0.55 8.28 7.84 3aehA1 THR 1242 HA -0.13 0.41 1.05 -0.75 4.39 4.97 3aehA1 THR 1242 HB -0.11 0.11 0.20 -0.04 4.32 4.48 3aehA1 THR 1242 HG23 -0.09 -0.02 -0.04 -0.04 1.22 1.02 3aehA1 PHE 1243 H -0.48 0.58 0.43 -0.55 8.34 8.32 3aehA1 PHE 1243 HA -0.09 0.10 1.03 -0.75 4.62 4.90 3aehA1 PHE 1243 HB2 -0.27 0.09 -0.14 -0.04 3.15 2.78 3aehA1 PHE 1243 HB3 -0.75 0.03 -0.27 -0.04 3.06 2.03 3aehA1 PHE 1243 HD2 -0.09 0.04 -0.45 -0.04 7.28 6.74 3aehA1 PHE 1243 HE2 -0.02 0.00 -0.29 -0.04 7.38 7.04 3aehA1 PHE 1243 HZ -0.03 0.00 -0.25 -0.04 7.32 7.01 3aehA1 VAL 1244 H 0.22 0.69 0.41 -0.55 8.24 9.02 3aehA1 VAL 1244 HA 0.11 0.23 0.94 -0.75 4.13 4.66 3aehA1 VAL 1244 HB 0.10 -0.02 0.04 -0.04 2.12 2.20 3aehA1 VAL 1244 HG13 0.01 -0.02 -0.00 -0.04 0.97 0.92 3aehA1 VAL 1244 HG23 0.12 0.00 0.09 -0.04 0.95 1.12 3aehA1 GLU 1245 H 0.21 0.54 0.25 -0.55 8.60 9.05 3aehA1 GLU 1245 HA 0.28 0.47 1.16 -0.75 4.29 5.45 3aehA1 GLU 1245 HB2 0.31 -0.04 -0.19 -0.04 2.09 2.12 3aehA1 GLU 1245 HB3 0.26 -0.12 0.20 -0.04 1.99 2.28 3aehA1 GLU 1245 HG2 0.30 0.02 -0.23 -0.04 2.34 2.39 3aehA1 GLU 1245 HG3 0.18 0.03 -0.39 -0.04 2.34 2.13 3aehA1 PRO 1246 HA 0.12 0.22 1.00 -0.51 4.44 5.26 3aehA1 PRO 1246 HB2 0.11 0.02 0.07 -0.04 2.28 2.43 3aehA1 PRO 1246 HB3 0.08 -0.01 0.17 -0.04 2.02 2.22 3aehA1 PRO 1246 HG2 0.29 -0.03 0.16 -0.04 2.03 2.40 3aehA1 PRO 1246 HG3 0.19 0.01 0.09 -0.04 2.03 2.28 3aehA1 PRO 1246 HD2 0.45 0.54 0.40 -0.04 3.68 5.03 3aehA1 PRO 1246 HD3 0.23 0.03 0.05 -0.04 3.65 3.92 3aehA1 GLN 1247 H 0.13 0.66 0.52 -0.55 8.47 9.23 3aehA1 GLN 1247 HA 0.09 0.23 1.05 -0.75 4.36 4.97 3aehA1 GLN 1247 HB2 0.23 -0.08 -0.14 -0.04 2.15 2.11 3aehA1 GLN 1247 HB3 0.20 0.00 -0.05 -0.04 2.02 2.13 3aehA1 GLN 1247 HG2 0.36 0.01 -0.28 -0.04 2.40 2.45 3aehA1 GLN 1247 HG3 0.23 0.15 -0.49 -0.04 2.39 2.24 3aehA1 GLN 1247 HE21 0.14 -0.07 -0.19 -0.04 6.97 6.80 3aehA1 GLN 1247 HE22 0.22 0.05 -0.18 -0.04 7.69 7.74 3aehA1 ALA 1248 H 0.07 0.65 0.46 -0.55 8.40 9.03 3aehA1 ALA 1248 HA 0.10 0.32 1.12 -0.75 4.34 5.12 3aehA1 ALA 1248 HB3 0.07 -0.01 0.07 -0.04 1.41 1.50 3aehA1 GLU 1249 H 0.07 0.61 0.51 -0.55 8.60 9.24 3aehA1 GLU 1249 HA 0.09 0.28 1.19 -0.75 4.29 5.11 3aehA1 GLU 1249 HB2 0.07 -0.08 -0.16 -0.04 2.09 1.88 3aehA1 GLU 1249 HB3 0.02 -0.04 -0.00 -0.04 1.99 1.93 3aehA1 GLU 1249 HG2 0.04 0.03 -0.28 -0.04 2.34 2.09 3aehA1 GLU 1249 HG3 0.08 0.04 -0.14 -0.04 2.34 2.27 3aehA1 LEU 1250 H 0.16 0.68 0.47 -0.55 8.37 9.13 3aehA1 LEU 1250 HA 0.07 0.27 1.15 -0.75 4.35 5.09 3aehA1 LEU 1250 HB2 0.13 -0.04 -0.10 -0.04 1.64 1.60 3aehA1 LEU 1250 HB3 0.29 -0.05 0.14 -0.04 1.64 1.99 3aehA1 LEU 1250 HG 0.26 0.04 -0.06 -0.04 1.64 1.84 3aehA1 LEU 1250 HD13 0.14 0.03 0.01 -0.04 0.93 1.07 3aehA1 LEU 1250 HD23 -0.03 -0.01 -0.04 -0.04 0.89 0.76 3aehA1 VAL 1251 H 0.10 0.72 0.43 -0.55 8.24 8.93 3aehA1 VAL 1251 HA -0.20 0.21 1.25 -0.75 4.13 4.64 3aehA1 VAL 1251 HB -0.09 -0.05 0.11 -0.04 2.12 2.05 3aehA1 VAL 1251 HG13 -0.73 0.01 -0.21 -0.04 0.97 -0.01 3aehA1 VAL 1251 HG23 -0.10 -0.03 -0.19 -0.04 0.95 0.58 3aehA1 TRP 1252 H -0.63 0.71 0.45 -0.55 7.97 7.95 3aehA1 TRP 1252 HA -0.06 0.33 1.06 -0.75 4.62 5.19 3aehA1 TRP 1252 HB2 -0.04 0.07 0.17 -0.04 3.23 3.39 3aehA1 TRP 1252 HB3 -0.02 -0.04 -0.04 -0.04 3.23 3.09 3aehA1 TRP 1252 HD1 -0.01 0.04 -0.15 -0.04 7.22 7.06 3aehA1 TRP 1252 HE1 0.02 -0.02 -0.07 -0.04 10.20 10.09 3aehA1 TRP 1252 HE3 -0.02 -0.11 -0.41 -0.04 7.59 7.01 3aehA1 TRP 1252 HZ2 0.03 -0.01 -0.06 -0.04 7.44 7.36 3aehA1 TRP 1252 HZ3 0.01 0.03 -0.03 -0.04 7.13 7.10 3aehA1 TRP 1252 HH2 0.03 -0.02 -0.10 -0.04 7.19 7.06 3aehA1 GLY 1253 H 0.03 0.49 0.26 -0.55 8.43 8.67 3aehA1 GLY 1253 HA2 -0.04 0.17 0.91 -0.51 4.01 4.54 3aehA1 GLY 1253 HA3 -0.33 0.02 0.33 -0.51 4.01 3.51 3aehA1 ARG 1254 H -0.01 0.48 0.36 -0.55 8.46 8.74 3aehA1 ARG 1254 HA -0.04 0.24 0.85 -0.75 4.34 4.64 3aehA1 ARG 1254 HB2 0.01 -0.11 0.21 -0.04 1.90 1.97 3aehA1 ARG 1254 HB3 0.00 0.02 -0.00 -0.04 1.80 1.78 3aehA1 ARG 1254 HG2 0.03 0.12 0.04 -0.04 1.67 1.82 3aehA1 ARG 1254 HG3 0.06 -0.04 -0.10 -0.04 1.67 1.55 3aehA1 ARG 1254 HD2 0.04 -0.04 -0.02 -0.04 3.22 3.16 3aehA1 ARG 1254 HD3 0.02 0.02 -0.03 -0.04 3.22 3.19 3aehA1 LEU 1255 H -0.06 0.78 0.33 -0.55 8.37 8.87 3aehA1 LEU 1255 HA -0.00 0.23 1.10 -0.75 4.35 4.92 3aehA1 LEU 1255 HB2 -0.16 -0.01 -0.09 -0.04 1.64 1.33 3aehA1 LEU 1255 HB3 -0.07 0.02 0.16 -0.04 1.64 1.71 3aehA1 LEU 1255 HG 0.03 -0.05 -0.25 -0.04 1.64 1.33 3aehA1 LEU 1255 HD13 0.07 0.03 -0.15 -0.04 0.93 0.84 3aehA1 LEU 1255 HD23 0.04 -0.02 -0.28 -0.04 0.89 0.59 3aehA1 GLN 1256 H 0.09 0.70 0.40 -0.55 8.47 9.12 3aehA1 GLN 1256 HA 0.07 0.29 0.96 -0.75 4.36 4.93 3aehA1 GLN 1256 HB2 0.08 -0.06 -0.11 -0.04 2.15 2.02 3aehA1 GLN 1256 HB3 0.25 -0.05 0.14 -0.04 2.02 2.32 3aehA1 GLN 1256 HG2 0.16 -0.03 -0.10 -0.04 2.40 2.39 3aehA1 GLN 1256 HG3 0.09 0.20 0.19 -0.04 2.39 2.83 3aehA1 GLN 1256 HE21 0.08 -0.05 -0.01 -0.04 6.97 6.95 3aehA1 GLN 1256 HE22 0.07 0.05 0.05 -0.04 7.69 7.81 3aehA1 GLY 1257 H 0.08 0.47 0.21 -0.55 8.43 8.64 3aehA1 GLY 1257 HA2 0.07 0.11 0.84 -0.51 4.01 4.52 3aehA1 GLY 1257 HA3 0.11 0.00 0.38 -0.51 4.01 3.99 3aehA1 GLN 1258 H 0.13 0.45 0.23 -0.55 8.47 8.74 3aehA1 GLN 1258 HA 0.09 0.08 0.27 -0.75 4.36 4.04 3aehA1 GLN 1258 HB2 0.22 -0.00 0.19 -0.04 2.15 2.52 3aehA1 GLN 1258 HB3 0.14 0.02 0.16 -0.04 2.02 2.30 3aehA1 GLN 1258 HG2 0.07 0.02 0.12 -0.04 2.40 2.58 3aehA1 GLN 1258 HG3 0.11 0.25 0.34 -0.04 2.39 3.05 3aehA1 GLN 1258 HE21 0.09 0.08 0.08 -0.04 6.97 7.19 3aehA1 GLN 1258 HE22 0.06 0.01 0.18 -0.04 7.69 7.90 3aehA1 ASN 1274 HA -0.00 -0.08 0.23 -0.75 4.76 4.15 3aehA1 ASN 1274 HB2 0.01 -0.02 -0.07 -0.04 2.88 2.76 3aehA1 ASN 1274 HB3 0.00 -0.01 0.05 -0.04 2.79 2.79 3aehA1 ASN 1274 HD21 0.10 -0.02 -0.31 -0.04 7.03 6.77 3aehA1 ASN 1274 HD22 0.05 0.00 -0.15 -0.04 7.74 7.60 3aehA1 SER 1275 H 0.01 0.16 0.11 -0.55 8.46 8.19 3aehA1 SER 1275 HA 0.02 0.35 0.25 -0.75 4.49 4.35 3aehA1 SER 1275 HB2 0.03 0.03 0.25 -0.04 3.95 4.23 3aehA1 SER 1275 HB3 0.01 -0.06 0.23 -0.04 3.93 4.07 3aehA1 VAL 1276 H -0.01 0.47 0.20 -0.55 8.24 8.35 3aehA1 VAL 1276 HA -0.03 0.17 1.07 -0.75 4.13 4.60 3aehA1 VAL 1276 HB -0.06 0.06 0.09 -0.04 2.12 2.18 3aehA1 VAL 1276 HG13 -0.04 -0.01 -0.11 -0.04 0.97 0.77 3aehA1 VAL 1276 HG23 -0.03 0.00 -0.05 -0.04 0.95 0.83 3aehA1 ASN 1277 H -0.04 0.06 0.20 -0.55 8.53 8.20 3aehA1 ASN 1277 HA -0.08 0.39 1.12 -0.75 4.76 5.44 3aehA1 ASN 1277 HB2 -0.01 -0.24 0.30 -0.04 2.88 2.90 3aehA1 ASN 1277 HB3 0.02 0.13 0.22 -0.04 2.79 3.13 3aehA1 ASN 1277 HD21 0.00 0.02 -0.02 -0.04 7.03 6.99 3aehA1 ASN 1277 HD22 -0.00 -0.07 0.06 -0.04 7.74 7.68 3aehA1 PRO 1278 HA 0.00 0.21 0.19 -0.51 4.44 4.34 3aehA1 PRO 1278 HB2 -0.14 -0.03 -0.11 -0.04 2.28 1.96 3aehA1 PRO 1278 HB3 0.17 0.06 0.06 -0.04 2.02 2.27 3aehA1 PRO 1278 HG2 -1.65 -0.01 -0.11 -0.04 2.03 0.22 3aehA1 PRO 1278 HG3 -0.55 0.02 -0.07 -0.04 2.03 1.39 3aehA1 PRO 1278 HD2 -0.40 0.03 -0.11 -0.04 3.68 3.16 3aehA1 PRO 1278 HD3 -0.24 0.14 -0.19 -0.04 3.65 3.33 3aehA1 LEU 1279 H 0.11 0.48 0.23 -0.55 8.37 8.64 3aehA1 LEU 1279 HA 0.14 0.34 0.83 -0.75 4.35 4.91 3aehA1 LEU 1279 HB2 0.11 0.06 -0.04 -0.04 1.64 1.73 3aehA1 LEU 1279 HB3 0.16 -0.08 0.07 -0.04 1.64 1.74 3aehA1 LEU 1279 HG 0.20 0.00 -0.14 -0.04 1.64 1.66 3aehA1 LEU 1279 HD13 0.16 0.03 -0.00 -0.04 0.93 1.08 3aehA1 LEU 1279 HD23 0.17 -0.02 -0.05 -0.04 0.89 0.96 3aehA1 VAL 1280 H 0.06 0.67 0.38 -0.55 8.24 8.79 3aehA1 VAL 1280 HA -0.17 0.24 1.19 -0.75 4.13 4.63 3aehA1 VAL 1280 HB -0.06 -0.06 0.06 -0.04 2.12 2.02 3aehA1 VAL 1280 HG13 -0.15 0.02 -0.17 -0.04 0.97 0.62 3aehA1 VAL 1280 HG23 0.03 -0.01 -0.19 -0.04 0.95 0.74 3aehA1 GLY 1281 H -1.06 0.60 0.45 -0.55 8.43 7.88 3aehA1 GLY 1281 HA2 -0.20 0.34 1.20 -0.51 4.01 4.83 3aehA1 GLY 1281 HA3 -0.62 -0.04 0.38 -0.51 4.01 3.21 3aehA1 ARG 1282 H -0.04 0.53 0.47 -0.55 8.46 8.86 3aehA1 ARG 1282 HA -0.05 0.33 1.08 -0.75 4.34 4.95 3aehA1 ARG 1282 HB2 -0.09 0.04 -0.16 -0.04 1.90 1.65 3aehA1 ARG 1282 HB3 -0.03 -0.07 -0.02 -0.04 1.80 1.64 3aehA1 ARG 1282 HG2 0.11 -0.05 -0.42 -0.04 1.67 1.26 3aehA1 ARG 1282 HG3 0.06 0.08 -0.17 -0.04 1.67 1.60 3aehA1 ARG 1282 HD2 -0.41 -0.04 -0.27 -0.04 3.22 2.46 3aehA1 ARG 1282 HD3 -0.14 0.03 -0.24 -0.04 3.22 2.84 3aehA1 THR 1283 H 0.18 0.68 0.46 -0.55 8.28 9.04 3aehA1 THR 1283 HA 0.14 0.30 1.09 -0.75 4.39 5.16 3aehA1 THR 1283 HB 0.12 0.03 0.18 -0.04 4.32 4.61 3aehA1 THR 1283 HG23 0.16 -0.02 -0.04 -0.04 1.22 1.28 3aehA1 GLY 1284 H 0.14 0.70 0.51 -0.55 8.43 9.23 3aehA1 GLY 1284 HA2 0.00 0.10 0.89 -0.51 4.01 4.49 3aehA1 GLY 1284 HA3 0.08 -0.01 0.37 -0.51 4.01 3.94 3aehA1 VAL 1285 H -0.32 0.56 0.41 -0.55 8.24 8.34 3aehA1 VAL 1285 HA 0.05 0.23 0.99 -0.75 4.13 4.65 3aehA1 VAL 1285 HB -0.04 -0.01 0.08 -0.04 2.12 2.11 3aehA1 VAL 1285 HG13 0.04 0.00 -0.19 -0.04 0.97 0.79 3aehA1 VAL 1285 HG23 0.01 -0.00 -0.11 -0.04 0.95 0.80 3aehA1 VAL 1286 H 0.12 0.64 0.28 -0.55 8.24 8.73 3aehA1 VAL 1286 HA 0.03 0.33 1.22 -0.75 4.13 4.96 3aehA1 VAL 1286 HB 0.20 0.01 0.06 -0.04 2.12 2.35 3aehA1 VAL 1286 HG13 0.14 -0.01 -0.24 -0.04 0.97 0.82 3aehA1 VAL 1286 HG23 0.21 -0.03 -0.22 -0.04 0.95 0.87 3aehA1 SER 1287 H -0.02 0.67 0.42 -0.55 8.46 8.98 3aehA1 SER 1287 HA -0.15 0.28 1.15 -0.75 4.49 5.02 3aehA1 SER 1287 HB2 -0.14 0.08 0.24 -0.04 3.95 4.09 3aehA1 SER 1287 HB3 -0.05 -0.06 0.08 -0.04 3.93 3.85 3aehA1 GLY 1288 H -0.80 0.56 0.42 -0.55 8.43 8.06 3aehA1 GLY 1288 HA2 -0.37 0.41 1.20 -0.51 4.01 4.74 3aehA1 GLY 1288 HA3 -1.30 -0.04 0.13 -0.51 4.01 2.29 3aehA1 LYS 1289 H -0.21 0.58 0.37 -0.55 8.42 8.61 3aehA1 LYS 1289 HA -0.24 0.31 0.99 -0.75 4.32 4.63 3aehA1 LYS 1289 HB2 -0.18 -0.01 0.04 -0.04 1.87 1.69 3aehA1 LYS 1289 HB3 -0.15 -0.03 0.20 -0.04 1.79 1.76 3aehA1 LYS 1289 HG2 -0.22 -0.05 -0.00 -0.04 1.46 1.15 3aehA1 LYS 1289 HG3 -0.98 0.00 -0.23 -0.04 1.46 0.21 3aehA1 LYS 1289 HD2 -0.28 0.21 0.09 -0.04 1.69 1.67 3aehA1 LYS 1289 HD3 -0.16 -0.07 0.01 -0.04 1.68 1.42 3aehA1 LYS 1289 HE2 -0.10 -0.05 -0.02 -0.04 2.99 2.78 3aehA1 LYS 1289 HE3 -0.64 0.03 -0.07 -0.04 2.99 2.28 3aehA1 THR 1290 H -0.18 0.71 0.36 -0.55 8.28 8.63 3aehA1 THR 1290 HA -0.06 0.18 1.02 -0.75 4.39 4.77 3aehA1 THR 1290 HB -0.00 0.00 0.18 -0.04 4.32 4.45 3aehA1 THR 1290 HG23 0.01 -0.02 -0.17 -0.04 1.22 1.00 3aehA1 PHE 1291 H 0.13 0.74 0.47 -0.55 8.34 9.12 3aehA1 PHE 1291 HA 0.00 0.13 0.87 -0.75 4.62 4.87 3aehA1 PHE 1291 HB2 0.34 -0.02 0.13 -0.04 3.15 3.55 3aehA1 PHE 1291 HB3 0.22 -0.00 0.11 -0.04 3.06 3.35 3aehA1 PHE 1291 HD2 0.10 0.06 0.09 -0.04 7.28 7.49 3aehA1 PHE 1291 HE2 0.04 -0.02 0.01 -0.04 7.38 7.37 3aehA1 PHE 1291 HZ 0.03 -0.02 -0.01 -0.04 7.32 7.28 3aehA1 SER 1292 H -0.15 0.28 0.25 -0.55 8.46 8.30 3aehA1 SER 1292 HA -1.18 0.11 0.79 -0.75 4.49 3.46 3aehA1 SER 1292 HB2 -0.42 0.18 0.21 -0.04 3.95 3.88 3aehA1 SER 1292 HB3 -0.24 0.00 -0.12 -0.04 3.93 3.53 3aehA1 GLY 1293 H -1.57 0.52 0.26 -0.55 8.43 7.09 3aehA1 GLY 1293 HA2 -0.40 0.21 0.76 -0.51 4.01 4.08 3aehA1 GLY 1293 HA3 -0.75 -0.05 0.40 -0.51 4.01 3.11 3aehA1 LYS 1294 H -0.09 0.13 0.17 -0.55 8.42 8.08 3aehA1 LYS 1294 HA -0.10 0.12 0.32 -0.75 4.32 3.90 3aehA1 LYS 1294 HB2 0.03 -0.03 0.12 -0.04 1.87 1.95 3aehA1 LYS 1294 HB3 -0.00 0.05 0.09 -0.04 1.79 1.88 3aehA1 LYS 1294 HG2 -0.02 0.02 0.07 -0.04 1.46 1.48 3aehA1 LYS 1294 HG3 0.03 -0.03 0.13 -0.04 1.46 1.55 3aehA1 LYS 1294 HD2 0.03 0.01 0.04 -0.04 1.69 1.73 3aehA1 LYS 1294 HD3 0.01 0.02 0.04 -0.04 1.68 1.71 3aehA1 LYS 1294 HE2 0.02 0.01 0.03 -0.04 2.99 3.00 3aehA1 LYS 1294 HE3 0.04 -0.01 0.04 -0.04 2.99 3.01 3aehA1 ASP 1295 H -0.02 -0.02 -0.14 -0.55 8.40 7.67 3aehA1 ASP 1295 HA -0.02 0.32 0.89 -0.75 4.63 5.07 3aehA1 ASP 1295 HB2 0.09 -0.06 0.25 -0.04 2.71 2.94 3aehA1 ASP 1295 HB3 0.04 0.11 -0.09 -0.04 2.70 2.72 3aehA1 TRP 1296 H -0.33 0.30 0.02 -0.55 7.97 7.41 3aehA1 TRP 1296 HA -0.05 0.27 0.66 -0.75 4.62 4.74 3aehA1 TRP 1296 HB2 -0.12 0.17 0.19 -0.04 3.23 3.43 3aehA1 TRP 1296 HB3 0.02 -0.01 0.07 -0.04 3.23 3.27 3aehA1 TRP 1296 HD1 0.04 -0.03 -0.09 -0.04 7.22 7.10 3aehA1 TRP 1296 HE1 0.03 0.01 -0.01 -0.04 10.20 10.18 3aehA1 TRP 1296 HE3 -0.04 0.09 -0.53 -0.04 7.59 7.08 3aehA1 TRP 1296 HZ2 0.02 0.03 -0.14 -0.04 7.44 7.31 3aehA1 TRP 1296 HZ3 0.10 0.03 -0.26 -0.04 7.13 6.95 3aehA1 TRP 1296 HH2 0.04 0.02 -0.16 -0.04 7.19 7.05 3aehA1 SER 1297 H 0.17 0.50 0.44 -0.55 8.46 9.03 3aehA1 SER 1297 HA -0.04 0.20 0.95 -0.75 4.49 4.85 3aehA1 SER 1297 HB2 -0.02 0.09 0.13 -0.04 3.95 4.11 3aehA1 SER 1297 HB3 -0.07 0.00 -0.15 -0.04 3.93 3.68 3aehA1 LEU 1298 H 0.32 0.82 0.39 -0.55 8.37 9.36 3aehA1 LEU 1298 HA 0.14 0.24 0.97 -0.75 4.35 4.95 3aehA1 LEU 1298 HB2 0.24 0.01 -0.08 -0.04 1.64 1.76 3aehA1 LEU 1298 HB3 0.51 -0.06 0.13 -0.04 1.64 2.18 3aehA1 LEU 1298 HG 0.22 0.00 -0.24 -0.04 1.64 1.58 3aehA1 LEU 1298 HD13 0.04 0.03 -0.05 -0.04 0.93 0.91 3aehA1 LEU 1298 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 3aehA1 THR 1299 H 0.11 0.73 0.37 -0.55 8.28 8.94 3aehA1 THR 1299 HA 0.08 0.30 1.11 -0.75 4.39 5.13 3aehA1 THR 1299 HB 0.11 -0.09 0.18 -0.04 4.32 4.48 3aehA1 THR 1299 HG23 0.21 -0.00 -0.30 -0.04 1.22 1.09 3aehA1 ALA 1300 H 0.07 0.59 0.45 -0.55 8.40 8.96 3aehA1 ALA 1300 HA 0.09 0.21 0.94 -0.75 4.34 4.83 3aehA1 ALA 1300 HB3 0.15 -0.02 0.18 -0.04 1.41 1.69 3aehA1 ARG 1301 H 0.04 0.69 0.49 -0.55 8.46 9.13 3aehA1 ARG 1301 HA -0.05 0.38 1.21 -0.75 4.34 5.13 3aehA1 ARG 1301 HB2 0.06 -0.12 -0.06 -0.04 1.90 1.74 3aehA1 ARG 1301 HB3 0.06 -0.00 -0.11 -0.04 1.80 1.71 3aehA1 ARG 1301 HG2 0.14 0.01 -0.29 -0.04 1.67 1.49 3aehA1 ARG 1301 HG3 0.08 0.03 -0.66 -0.04 1.67 1.07 3aehA1 ARG 1301 HD2 0.09 -0.02 -0.25 -0.04 3.22 3.00 3aehA1 ARG 1301 HD3 0.06 -0.03 -0.32 -0.04 3.22 2.89 3aehA1 ALA 1302 H -0.02 0.61 0.41 -0.55 8.40 8.85 3aehA1 ALA 1302 HA 0.05 0.28 0.95 -0.75 4.34 4.86 3aehA1 ALA 1302 HB3 0.02 -0.01 0.11 -0.04 1.41 1.49 3aehA1 GLY 1303 H 0.09 0.68 0.41 -0.55 8.43 9.06 3aehA1 GLY 1303 HA2 -0.03 0.35 1.21 -0.51 4.01 5.03 3aehA1 GLY 1303 HA3 0.15 -0.07 0.28 -0.51 4.01 3.86 3aehA1 LEU 1304 H -0.38 0.52 0.35 -0.55 8.37 8.31 3aehA1 LEU 1304 HA -0.13 0.31 0.97 -0.75 4.35 4.74 3aehA1 LEU 1304 HB2 -0.01 0.03 -0.05 -0.04 1.64 1.56 3aehA1 LEU 1304 HB3 -0.09 -0.04 0.20 -0.04 1.64 1.67 3aehA1 LEU 1304 HG -0.09 -0.02 -0.13 -0.04 1.64 1.36 3aehA1 LEU 1304 HD13 -0.23 0.04 0.07 -0.04 0.93 0.77 3aehA1 LEU 1304 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.86 3aehA1 HIS 1305 H -0.04 0.64 0.42 -0.55 8.41 8.88 3aehA1 HIS 1305 HA 0.04 0.18 1.32 -0.75 4.63 5.42 3aehA1 HIS 1305 HB2 -0.01 -0.07 -0.07 -0.04 3.26 3.07 3aehA1 HIS 1305 HB3 0.02 0.10 -0.15 -0.04 3.20 3.12 3aehA1 HIS 1305 HD2 0.00 0.09 -0.39 -0.04 6.97 6.63 3aehA1 HIS 1305 HE1 0.07 0.01 -0.32 -0.04 7.75 7.46 3aehA1 TYR 1306 H 0.22 0.60 0.49 -0.55 8.29 9.06 3aehA1 TYR 1306 HA 0.07 0.23 1.13 -0.75 4.56 5.23 3aehA1 TYR 1306 HB2 0.04 -0.02 0.16 -0.04 3.06 3.20 3aehA1 TYR 1306 HB3 0.08 -0.01 0.27 -0.04 2.98 3.28 3aehA1 TYR 1306 HD2 0.12 -0.03 -0.04 -0.04 7.15 7.16 3aehA1 TYR 1306 HE2 0.15 -0.02 -0.08 -0.04 6.85 6.87 3aehA1 GLU 1307 H -0.45 0.59 0.45 -0.55 8.60 8.64 3aehA1 GLU 1307 HA -0.25 0.28 1.18 -0.75 4.29 4.75 3aehA1 GLU 1307 HB2 -0.08 -0.06 -0.21 -0.04 2.09 1.69 3aehA1 GLU 1307 HB3 -0.10 -0.05 0.01 -0.04 1.99 1.80 3aehA1 GLU 1307 HG2 -0.15 0.02 -0.20 -0.04 2.34 1.96 3aehA1 GLU 1307 HG3 -0.18 0.13 0.01 -0.04 2.34 2.26 3aehA1 PHE 1308 H -0.55 0.62 0.44 -0.55 8.34 8.29 3aehA1 PHE 1308 HA -0.11 0.21 1.15 -0.75 4.62 5.11 3aehA1 PHE 1308 HB2 0.02 0.09 0.21 -0.04 3.15 3.42 3aehA1 PHE 1308 HB3 -0.10 -0.06 -0.03 -0.04 3.06 2.83 3aehA1 PHE 1308 HD2 0.08 0.02 -0.24 -0.04 7.28 7.10 3aehA1 PHE 1308 HE2 0.07 0.02 -0.12 -0.04 7.38 7.31 3aehA1 PHE 1308 HZ 0.05 0.01 -0.08 -0.04 7.32 7.26 3aehA1 ASP 1309 H 0.23 0.59 0.36 -0.55 8.40 9.04 3aehA1 ASP 1309 HA 0.10 0.25 1.13 -0.75 4.63 5.36 3aehA1 ASP 1309 HB2 0.14 0.03 -0.09 -0.04 2.71 2.76 3aehA1 ASP 1309 HB3 -0.00 0.03 -0.29 -0.04 2.70 2.40 3aehA1 LEU 1310 H 0.20 0.65 0.30 -0.55 8.37 8.98 3aehA1 LEU 1310 HA 0.08 0.37 0.86 -0.75 4.35 4.91 3aehA1 LEU 1310 HB2 0.13 -0.05 0.04 -0.04 1.64 1.72 3aehA1 LEU 1310 HB3 0.05 0.02 -0.31 -0.04 1.64 1.36 3aehA1 LEU 1310 HG 0.32 -0.07 -0.19 -0.04 1.64 1.65 3aehA1 LEU 1310 HD13 0.11 0.00 -0.04 -0.04 0.93 0.96 3aehA1 LEU 1310 HD23 0.04 0.03 0.02 -0.04 0.89 0.95 3aehA1 THR 1311 H -0.14 0.51 0.18 -0.55 8.28 8.29 3aehA1 THR 1311 HA -0.67 0.05 0.32 -0.75 4.39 3.34 3aehA1 THR 1311 HB -0.47 -0.02 0.04 -0.04 4.32 3.83 3aehA1 THR 1311 HG23 -0.81 0.02 -0.00 -0.04 1.22 0.39 3aehA1 ASP 1312 H -0.06 0.17 -0.09 -0.55 8.40 7.88 3aehA1 ASP 1312 HA -0.04 0.10 0.70 -0.75 4.63 4.63 3aehA1 ASP 1312 HB2 -0.08 -0.01 -0.20 -0.04 2.71 2.38 3aehA1 ASP 1312 HB3 -0.05 0.01 0.07 -0.04 2.70 2.69 3aehA1 SER 1313 H -0.01 0.43 0.17 -0.55 8.46 8.50 3aehA1 SER 1313 HA 0.02 0.10 0.20 -0.75 4.49 4.05 3aehA1 SER 1313 HB2 0.02 -0.06 0.04 -0.04 3.95 3.91 3aehA1 SER 1313 HB3 0.04 0.19 -0.05 -0.04 3.93 4.07 3aehA1 ARG 1330 HA -0.09 -0.06 0.22 -0.75 4.34 3.65 3aehA1 ARG 1330 HB2 -0.09 -0.10 0.25 -0.04 1.90 1.91 3aehA1 ARG 1330 HB3 -0.05 0.02 0.10 -0.04 1.80 1.83 3aehA1 ARG 1330 HG2 -0.02 0.04 -0.16 -0.04 1.67 1.48 3aehA1 ARG 1330 HG3 -0.04 -0.02 0.06 -0.04 1.67 1.63 3aehA1 ARG 1330 HD2 -0.02 0.00 -0.01 -0.04 3.22 3.15 3aehA1 ARG 1330 HD3 -0.03 0.02 -0.13 -0.04 3.22 3.04 3aehA1 LYS 1331 H 0.01 0.20 0.23 -0.55 8.42 8.31 3aehA1 LYS 1331 HA 0.07 0.28 0.83 -0.75 4.32 4.75 3aehA1 LYS 1331 HB2 0.02 -0.00 0.16 -0.04 1.87 2.01 3aehA1 LYS 1331 HB3 0.03 -0.04 0.17 -0.04 1.79 1.90 3aehA1 LYS 1331 HG2 0.07 -0.04 -0.08 -0.04 1.46 1.38 3aehA1 LYS 1331 HG3 0.11 0.05 0.18 -0.04 1.46 1.76 3aehA1 LYS 1331 HD2 -0.07 0.00 0.02 -0.04 1.69 1.59 3aehA1 LYS 1331 HD3 -0.02 -0.03 0.01 -0.04 1.68 1.59 3aehA1 LYS 1331 HE2 0.09 0.02 -0.04 -0.04 2.99 3.02 3aehA1 LYS 1331 HE3 -0.13 -0.02 0.01 -0.04 2.99 2.80 3aehA1 ASP 1332 H 0.13 0.52 0.40 -0.55 8.40 8.90 3aehA1 ASP 1332 HA 0.10 0.09 0.62 -0.75 4.63 4.69 3aehA1 ASP 1332 HB2 0.11 0.06 -0.13 -0.04 2.71 2.72 3aehA1 ASP 1332 HB3 0.13 0.02 0.00 -0.04 2.70 2.81 3aehA1 SER 1333 H 0.12 0.32 0.33 -0.55 8.46 8.69 3aehA1 SER 1333 HA 0.00 0.25 0.81 -0.75 4.49 4.81 3aehA1 SER 1333 HB2 -0.06 0.04 0.18 -0.04 3.95 4.06 3aehA1 SER 1333 HB3 0.15 0.03 0.06 -0.04 3.93 4.14 3aehA1 ARG 1334 H -0.14 0.57 0.47 -0.55 8.46 8.81 3aehA1 ARG 1334 HA 0.23 0.13 0.71 -0.75 4.34 4.66 3aehA1 ARG 1334 HB2 0.13 0.06 0.08 -0.04 1.90 2.12 3aehA1 ARG 1334 HB3 0.11 0.01 -0.32 -0.04 1.80 1.56 3aehA1 ARG 1334 HG2 -0.00 -0.03 -0.09 -0.04 1.67 1.51 3aehA1 ARG 1334 HG3 0.05 -0.01 -0.47 -0.04 1.67 1.20 3aehA1 ARG 1334 HD2 0.07 -0.00 -0.21 -0.04 3.22 3.04 3aehA1 ARG 1334 HD3 0.09 -0.09 -0.13 -0.04 3.22 3.05 3aehA1 MET 1335 H 0.33 0.51 0.39 -0.55 8.47 9.16 3aehA1 MET 1335 HA 0.07 0.30 1.11 -0.75 4.52 5.24 3aehA1 MET 1335 HB2 0.34 -0.06 0.21 -0.04 2.15 2.60 3aehA1 MET 1335 HB3 -0.29 0.03 0.04 -0.04 2.03 1.77 3aehA1 MET 1335 HG2 0.35 -0.03 -0.01 -0.04 2.63 2.91 3aehA1 MET 1335 HG3 0.26 -0.01 0.01 -0.04 2.56 2.78 3aehA1 MET 1335 HE3 0.01 0.00 -0.10 -0.04 2.10 1.97 3aehA1 LEU 1336 H -0.04 0.70 0.39 -0.55 8.37 8.86 3aehA1 LEU 1336 HA 0.04 0.22 0.95 -0.75 4.35 4.81 3aehA1 LEU 1336 HB2 0.10 -0.06 0.08 -0.04 1.64 1.71 3aehA1 LEU 1336 HB3 0.06 0.01 -0.17 -0.04 1.64 1.50 3aehA1 LEU 1336 HG 0.02 -0.03 -0.30 -0.04 1.64 1.29 3aehA1 LEU 1336 HD13 -0.04 -0.00 -0.23 -0.04 0.93 0.63 3aehA1 LEU 1336 HD23 0.05 0.02 -0.21 -0.04 0.89 0.71 3aehA1 TYR 1337 H 0.22 0.72 0.41 -0.55 8.29 9.10 3aehA1 TYR 1337 HA 0.10 0.26 1.01 -0.75 4.56 5.17 3aehA1 TYR 1337 HB2 0.04 -0.02 0.16 -0.04 3.06 3.20 3aehA1 TYR 1337 HB3 0.05 0.02 0.06 -0.04 2.98 3.07 3aehA1 TYR 1337 HD2 0.04 0.10 -0.00 -0.04 7.15 7.25 3aehA1 TYR 1337 HE2 0.05 -0.03 -0.02 -0.04 6.85 6.80 3aehA1 GLY 1338 H 0.16 0.55 0.39 -0.55 8.43 8.98 3aehA1 GLY 1338 HA2 0.11 0.37 1.20 -0.51 4.01 5.17 3aehA1 GLY 1338 HA3 0.12 -0.06 0.24 -0.51 4.01 3.80 3aehA1 VAL 1339 H 0.07 0.54 0.46 -0.55 8.24 8.76 3aehA1 VAL 1339 HA 0.06 0.27 0.82 -0.75 4.13 4.53 3aehA1 VAL 1339 HB 0.04 0.05 0.27 -0.04 2.12 2.43 3aehA1 VAL 1339 HG13 0.05 -0.01 0.09 -0.04 0.97 1.06 3aehA1 VAL 1339 HG23 0.04 -0.02 0.06 -0.04 0.95 0.99 3aehA1 GLY 1340 H 0.05 0.58 0.43 -0.55 8.43 8.95 3aehA1 GLY 1340 HA2 0.04 0.09 0.71 -0.51 4.01 4.34 3aehA1 GLY 1340 HA3 0.04 0.04 0.51 -0.51 4.01 4.10 3aehA1 LEU 1341 H 0.04 0.60 0.45 -0.55 8.37 8.91 3aehA1 LEU 1341 HA 0.06 0.35 0.61 -0.75 4.35 4.62 3aehA1 LEU 1341 HB2 0.07 0.02 0.03 -0.04 1.64 1.71 3aehA1 LEU 1341 HB3 0.06 0.02 0.13 -0.04 1.64 1.82 3aehA1 LEU 1341 HG 0.04 -0.04 0.06 -0.04 1.64 1.66 3aehA1 LEU 1341 HD13 0.05 -0.00 -0.26 -0.04 0.93 0.68 3aehA1 LEU 1341 HD23 0.04 -0.00 -0.07 -0.04 0.89 0.81 3aehA1 ASN 1342 H 0.06 0.47 0.35 -0.55 8.53 8.86 3aehA1 ASN 1342 HA 0.02 0.33 1.13 -0.75 4.76 5.48 3aehA1 ASN 1342 HB2 0.04 -0.03 0.11 -0.04 2.88 2.96 3aehA1 ASN 1342 HB3 0.00 0.04 0.03 -0.04 2.79 2.81 3aehA1 ASN 1342 HD21 -0.02 -0.01 -0.24 -0.04 7.03 6.72 3aehA1 ASN 1342 HD22 0.02 0.01 -0.17 -0.04 7.74 7.56 3aehA1 ALA 1343 H 0.01 0.74 0.48 -0.55 8.40 9.07 3aehA1 ALA 1343 HA -0.05 0.25 1.14 -0.75 4.34 4.92 3aehA1 ALA 1343 HB3 -0.22 -0.02 0.06 -0.04 1.41 1.19 3aehA1 ARG 1344 H -0.13 0.61 0.44 -0.55 8.46 8.83 3aehA1 ARG 1344 HA -0.05 0.27 0.98 -0.75 4.34 4.79 3aehA1 ARG 1344 HB2 -0.00 -0.20 0.13 -0.04 1.90 1.79 3aehA1 ARG 1344 HB3 0.01 0.19 -0.01 -0.04 1.80 1.96 3aehA1 ARG 1344 HG2 -0.01 0.09 -0.16 -0.04 1.67 1.55 3aehA1 ARG 1344 HG3 -0.01 -0.10 -0.22 -0.04 1.67 1.30 3aehA1 ARG 1344 HD2 -0.01 -0.06 -0.10 -0.04 3.22 3.00 3aehA1 ARG 1344 HD3 -0.01 0.11 -0.11 -0.04 3.22 3.18 3aehA1 PHE 1345 H 0.19 0.75 0.25 -0.55 8.34 8.97 3aehA1 PHE 1345 HA 0.16 0.09 1.00 -0.75 4.62 5.12 3aehA1 PHE 1345 HB2 0.09 -0.02 0.24 -0.04 3.15 3.41 3aehA1 PHE 1345 HB3 0.08 -0.03 0.10 -0.04 3.06 3.17 3aehA1 PHE 1345 HD2 0.05 0.06 -0.08 -0.04 7.28 7.27 3aehA1 PHE 1345 HE2 -0.01 -0.01 -0.09 -0.04 7.38 7.22 3aehA1 PHE 1345 HZ -0.00 -0.00 -0.07 -0.04 7.32 7.21 3aehA1 GLY 1346 H 0.20 0.56 0.28 -0.55 8.43 8.92 3aehA1 GLY 1346 HA2 0.11 0.07 0.41 -0.51 4.01 4.09 3aehA1 GLY 1346 HA3 0.13 -0.07 0.45 -0.51 4.01 4.02 3aehA1 ASP 1347 H 0.08 0.07 0.27 -0.55 8.40 8.27 3aehA1 ASP 1347 HA 0.04 0.20 0.52 -0.75 4.63 4.64 3aehA1 ASP 1347 HB2 0.04 -0.07 0.18 -0.04 2.71 2.82 3aehA1 ASP 1347 HB3 0.02 0.08 0.04 -0.04 2.70 2.80 3aehA1 ASN 1348 H 0.08 0.09 0.14 -0.55 8.53 8.30 3aehA1 ASN 1348 HA -0.09 0.34 0.93 -0.75 4.76 5.19 3aehA1 ASN 1348 HB2 0.09 -0.05 0.09 -0.04 2.88 2.97 3aehA1 ASN 1348 HB3 -0.55 0.02 0.16 -0.04 2.79 2.38 3aehA1 ASN 1348 HD21 0.01 -0.13 0.10 -0.04 7.03 6.97 3aehA1 ASN 1348 HD22 -0.16 0.63 0.35 -0.04 7.74 8.51 3aehA1 THR 1349 H 0.16 0.30 0.17 -0.55 8.28 8.36 3aehA1 THR 1349 HA 0.20 0.42 1.36 -0.75 4.39 5.62 3aehA1 THR 1349 HB 0.27 -0.04 0.17 -0.04 4.32 4.68 3aehA1 THR 1349 HG23 0.19 -0.01 -0.08 -0.04 1.22 1.29 3aehA1 ARG 1350 H 0.17 0.71 0.46 -0.55 8.46 9.25 3aehA1 ARG 1350 HA 0.16 0.24 1.10 -0.75 4.34 5.08 3aehA1 ARG 1350 HB2 0.05 -0.03 0.06 -0.04 1.90 1.95 3aehA1 ARG 1350 HB3 0.03 -0.04 0.05 -0.04 1.80 1.81 3aehA1 ARG 1350 HG2 0.03 0.03 0.06 -0.04 1.67 1.75 3aehA1 ARG 1350 HG3 0.06 -0.07 -0.46 -0.04 1.67 1.16 3aehA1 ARG 1350 HD2 -0.02 -0.00 -0.13 -0.04 3.22 3.03 3aehA1 ARG 1350 HD3 -0.03 0.01 -0.07 -0.04 3.22 3.09 3aehA1 LEU 1351 H 0.12 0.50 0.40 -0.55 8.37 8.84 3aehA1 LEU 1351 HA 0.12 0.32 1.19 -0.75 4.35 5.23 3aehA1 LEU 1351 HB2 0.24 0.02 -0.01 -0.04 1.64 1.85 3aehA1 LEU 1351 HB3 0.31 -0.08 0.10 -0.04 1.64 1.93 3aehA1 LEU 1351 HG 0.11 -0.04 -0.26 -0.04 1.64 1.42 3aehA1 LEU 1351 HD13 0.08 0.06 0.07 -0.04 0.93 1.10 3aehA1 LEU 1351 HD23 0.18 -0.02 -0.05 -0.04 0.89 0.96 3aehA1 GLY 1352 H 0.05 0.72 0.42 -0.55 8.43 9.07 3aehA1 GLY 1352 HA2 0.03 0.28 1.29 -0.51 4.01 5.10 3aehA1 GLY 1352 HA3 -0.00 -0.02 0.34 -0.51 4.01 3.82 3aehA1 LEU 1353 H 0.03 0.71 0.46 -0.55 8.37 9.02 3aehA1 LEU 1353 HA 0.03 0.36 1.11 -0.75 4.35 5.10 3aehA1 LEU 1353 HB2 0.04 -0.01 -0.15 -0.04 1.64 1.48 3aehA1 LEU 1353 HB3 0.04 -0.10 0.17 -0.04 1.64 1.71 3aehA1 LEU 1353 HG 0.03 -0.04 -0.01 -0.04 1.64 1.58 3aehA1 LEU 1353 HD13 0.03 -0.01 -0.15 -0.04 0.93 0.75 3aehA1 LEU 1353 HD23 0.03 0.06 0.07 -0.04 0.89 1.01 3aehA1 GLU 1354 H 0.02 0.65 0.42 -0.55 8.60 9.15 3aehA1 GLU 1354 HA 0.03 0.20 1.05 -0.75 4.29 4.83 3aehA1 GLU 1354 HB2 0.01 -0.02 -0.28 -0.04 2.09 1.76 3aehA1 GLU 1354 HB3 0.02 -0.04 -0.02 -0.04 1.99 1.90 3aehA1 GLU 1354 HG2 0.03 0.00 -0.33 -0.04 2.34 2.01 3aehA1 GLU 1354 HG3 0.04 0.09 -0.12 -0.04 2.34 2.31 3aehA1 VAL 1355 H 0.04 0.65 0.47 -0.55 8.24 8.86 3aehA1 VAL 1355 HA 0.04 0.38 1.29 -0.75 4.13 5.08 3aehA1 VAL 1355 HB 0.03 0.05 0.21 -0.04 2.12 2.36 3aehA1 VAL 1355 HG13 0.02 -0.02 -0.03 -0.04 0.97 0.91 3aehA1 VAL 1355 HG23 0.03 -0.00 0.04 -0.04 0.95 0.98 3aehA1 GLU 1356 H 0.05 0.49 0.42 -0.55 8.60 9.02 3aehA1 GLU 1356 HA 0.09 0.32 1.25 -0.75 4.29 5.19 3aehA1 GLU 1356 HB2 0.05 -0.05 -0.37 -0.04 2.09 1.68 3aehA1 GLU 1356 HB3 0.07 -0.04 -0.18 -0.04 1.99 1.80 3aehA1 GLU 1356 HG2 0.08 0.00 -0.26 -0.04 2.34 2.12 3aehA1 GLU 1356 HG3 0.09 0.05 -0.21 -0.04 2.34 2.23 3aehA1 ARG 1357 H 0.14 0.59 0.42 -0.55 8.46 9.06 3aehA1 ARG 1357 HA 0.06 0.15 0.61 -0.75 4.34 4.40 3aehA1 ARG 1357 HB2 0.03 0.05 -0.14 -0.04 1.90 1.80 3aehA1 ARG 1357 HB3 0.06 -0.08 0.02 -0.04 1.80 1.76 3aehA1 ARG 1357 HG2 0.04 0.10 0.02 -0.04 1.67 1.79 3aehA1 ARG 1357 HG3 -0.00 0.15 0.22 -0.04 1.67 2.00 3aehA1 ARG 1357 HD2 -0.06 -0.10 -0.03 -0.04 3.22 2.99 3aehA1 ARG 1357 HD3 -0.08 -0.03 -0.00 -0.04 3.22 3.07 3aehA1 SER 1358 H 0.05 0.67 0.37 -0.55 8.46 9.00 3aehA1 SER 1358 HA 0.22 0.30 1.34 -0.75 4.49 5.59 3aehA1 SER 1358 HB2 0.09 0.12 0.07 -0.04 3.95 4.20 3aehA1 SER 1358 HB3 0.08 -0.08 -0.05 -0.04 3.93 3.84 3aehA1 ALA 1359 H 0.17 0.60 0.46 -0.55 8.40 9.08 3aehA1 ALA 1359 HA -0.14 0.15 0.75 -0.75 4.34 4.35 3aehA1 ALA 1359 HB3 -0.48 0.01 0.07 -0.04 1.41 0.98 3aehA1 PHE 1360 H -0.21 0.21 0.16 -0.55 8.34 7.94 3aehA1 PHE 1360 HA 0.07 0.04 0.36 -0.75 4.62 4.34 3aehA1 PHE 1360 HB2 0.11 0.07 0.20 -0.04 3.15 3.49 3aehA1 PHE 1360 HB3 0.09 0.01 0.15 -0.04 3.06 3.28 3aehA1 PHE 1360 HD2 0.11 0.01 -0.01 -0.04 7.28 7.35 3aehA1 PHE 1360 HE2 0.15 0.01 -0.01 -0.04 7.38 7.50 3aehA1 PHE 1360 HZ 0.10 0.01 -0.01 -0.04 7.32 7.37 3aehA1 GLY 1361 H 0.10 -0.03 -0.47 -0.55 8.43 7.49 3aehA1 GLY 1361 HA2 0.15 0.28 0.64 -0.51 4.01 4.57 3aehA1 GLY 1361 HA3 0.12 0.23 0.17 -0.51 4.01 4.02 3aehA1 LYS 1362 H 0.12 0.09 0.22 -0.55 8.42 8.30 3aehA1 LYS 1362 HA 0.08 0.11 0.69 -0.75 4.32 4.45 3aehA1 LYS 1362 HB2 0.11 -0.02 0.17 -0.04 1.87 2.09 3aehA1 LYS 1362 HB3 0.08 -0.08 0.12 -0.04 1.79 1.87 3aehA1 LYS 1362 HG2 0.09 0.04 0.11 -0.04 1.46 1.66 3aehA1 LYS 1362 HG3 0.09 0.05 0.20 -0.04 1.46 1.75 3aehA1 LYS 1362 HD2 0.06 -0.06 0.09 -0.04 1.69 1.74 3aehA1 LYS 1362 HD3 0.06 0.03 0.09 -0.04 1.68 1.82 3aehA1 LYS 1362 HE2 0.05 -0.02 0.06 -0.04 2.99 3.03 3aehA1 LYS 1362 HE3 0.05 0.14 0.09 -0.04 2.99 3.23 3aehA1 TYR 1363 H 0.21 0.06 0.06 -0.55 8.29 8.07 3aehA1 TYR 1363 HA 0.05 0.36 0.90 -0.75 4.56 5.11 3aehA1 TYR 1363 HB2 -0.03 -0.02 -0.04 -0.04 3.06 2.92 3aehA1 TYR 1363 HB3 0.03 -0.05 0.02 -0.04 2.98 2.95 3aehA1 TYR 1363 HD2 -0.08 -0.05 -0.32 -0.04 7.15 6.67 3aehA1 TYR 1363 HE2 0.17 -0.02 -0.29 -0.04 6.85 6.66 3aehA1 ASN 1364 H -0.37 0.69 0.26 -0.55 8.53 8.56 3aehA1 ASN 1364 HA -0.08 0.11 0.66 -0.75 4.76 4.70 3aehA1 ASN 1364 HB2 -0.10 0.01 -0.08 -0.04 2.88 2.67 3aehA1 ASN 1364 HB3 -0.06 0.17 -0.14 -0.04 2.79 2.73 3aehA1 ASN 1364 HD21 0.02 0.26 -0.20 -0.04 7.03 7.06 3aehA1 ASN 1364 HD22 -0.02 0.03 -0.24 -0.04 7.74 7.47 3aehA1 THR 1365 H -0.02 0.13 0.05 -0.55 8.28 7.89 3aehA1 THR 1365 HA -0.00 0.16 0.80 -0.75 4.39 4.60 3aehA1 THR 1365 HB 0.07 -0.11 0.00 -0.04 4.32 4.24 3aehA1 THR 1365 HG23 0.11 0.02 -0.28 -0.04 1.22 1.03 3aehA1 ASP 1366 H -0.02 0.52 0.41 -0.55 8.40 8.77 3aehA1 ASP 1366 HA -0.03 0.11 0.75 -0.75 4.63 4.72 3aehA1 ASP 1366 HB2 -0.03 0.04 0.07 -0.04 2.71 2.75 3aehA1 ASP 1366 HB3 -0.03 -0.03 0.07 -0.04 2.70 2.67 3aehA1 ASP 1367 H 0.00 0.37 0.28 -0.55 8.40 8.51 3aehA1 ASP 1367 HA 0.01 0.20 0.62 -0.75 4.63 4.71 3aehA1 ASP 1367 HB2 -0.02 -0.02 0.03 -0.04 2.71 2.66 3aehA1 ASP 1367 HB3 -0.02 0.11 0.02 -0.04 2.70 2.77 3aehA1 ALA 1368 H 0.03 0.35 0.35 -0.55 8.40 8.58 3aehA1 ALA 1368 HA 0.01 0.19 0.84 -0.75 4.34 4.62 3aehA1 ALA 1368 HB3 0.12 -0.00 -0.02 -0.04 1.41 1.46 3aehA1 ILE 1369 H 0.02 0.68 0.41 -0.55 8.25 8.81 3aehA1 ILE 1369 HA 0.03 0.25 1.08 -0.75 4.18 4.78 3aehA1 ILE 1369 HB 0.01 -0.04 0.21 -0.04 1.89 2.03 3aehA1 ILE 1369 HG12 0.01 0.04 0.01 -0.04 1.49 1.50 3aehA1 ILE 1369 HG13 -0.00 -0.04 -0.06 -0.04 1.21 1.07 3aehA1 ILE 1369 HG23 0.02 0.00 -0.06 -0.04 0.93 0.85 3aehA1 ILE 1369 HD13 -0.00 -0.00 0.00 -0.04 0.88 0.83 3aehA1 ASN 1370 H 0.03 0.71 0.43 -0.55 8.53 9.16 3aehA1 ASN 1370 HA 0.04 0.27 1.13 -0.75 4.76 5.45 3aehA1 ASN 1370 HB2 0.03 -0.06 -0.03 -0.04 2.88 2.78 3aehA1 ASN 1370 HB3 0.02 -0.08 0.13 -0.04 2.79 2.81 3aehA1 ASN 1370 HD21 -0.03 0.58 -0.04 -0.04 7.03 7.50 3aehA1 ASN 1370 HD22 -0.01 -0.14 -0.31 -0.04 7.74 7.24 3aehA1 ALA 1371 H 0.04 0.71 0.48 -0.55 8.40 9.09 3aehA1 ALA 1371 HA 0.03 0.33 1.08 -0.75 4.34 5.03 3aehA1 ALA 1371 HB3 0.04 -0.03 0.06 -0.04 1.41 1.44 3aehA1 ASN 1372 H 0.04 0.56 0.47 -0.55 8.53 9.05 3aehA1 ASN 1372 HA 0.11 0.26 1.01 -0.75 4.76 5.39 3aehA1 ASN 1372 HB2 0.07 0.12 0.04 -0.04 2.88 3.07 3aehA1 ASN 1372 HB3 0.01 0.07 -0.19 -0.04 2.79 2.63 3aehA1 ASN 1372 HD21 -0.09 -0.10 -0.22 -0.04 7.03 6.57 3aehA1 ASN 1372 HD22 -0.07 0.21 -0.32 -0.04 7.74 7.51 3aehA1 ILE 1373 H 0.16 0.63 0.46 -0.55 8.25 8.95 3aehA1 ILE 1373 HA 0.12 0.28 1.06 -0.75 4.18 4.88 3aehA1 ILE 1373 HB 0.12 -0.08 0.16 -0.04 1.89 2.05 3aehA1 ILE 1373 HG12 0.08 -0.03 -0.11 -0.04 1.49 1.39 3aehA1 ILE 1373 HG13 0.06 -0.03 -0.01 -0.04 1.21 1.19 3aehA1 ILE 1373 HG23 0.12 0.00 -0.03 -0.04 0.93 0.99 3aehA1 ILE 1373 HD13 0.08 0.07 -0.01 -0.04 0.88 0.98 3aehA1 ARG 1374 H 0.14 0.60 0.34 -0.55 8.46 8.99 3aehA1 ARG 1374 HA 0.27 0.26 1.15 -0.75 4.34 5.27 3aehA1 ARG 1374 HB2 0.07 0.05 -0.13 -0.04 1.90 1.86 3aehA1 ARG 1374 HB3 0.07 -0.06 0.06 -0.04 1.80 1.83 3aehA1 ARG 1374 HG2 0.13 -0.01 -0.40 -0.04 1.67 1.35 3aehA1 ARG 1374 HG3 0.21 -0.02 -0.16 -0.04 1.67 1.66 3aehA1 ARG 1374 HD2 -0.13 0.08 -0.20 -0.04 3.22 2.94 3aehA1 ARG 1374 HD3 -0.03 0.01 -0.19 -0.04 3.22 2.96 3aehA1 TYR 1375 H 0.33 0.67 0.40 -0.55 8.29 9.14 3aehA1 TYR 1375 HA 0.16 0.36 1.05 -0.75 4.56 5.38 3aehA1 TYR 1375 HB2 0.10 -0.04 0.11 -0.04 3.06 3.19 3aehA1 TYR 1375 HB3 0.16 -0.06 0.21 -0.04 2.98 3.24 3aehA1 TYR 1375 HD2 0.07 -0.04 -0.05 -0.04 7.15 7.10 3aehA1 TYR 1375 HE2 -0.09 -0.06 -0.05 -0.04 6.85 6.61 3aehA1 SER 1376 H -0.27 0.74 0.36 -0.55 8.46 8.75 3aehA1 SER 1376 HA -0.02 0.24 1.10 -0.75 4.49 5.06 3aehA1 SER 1376 HB2 -0.05 0.06 0.03 -0.04 3.95 3.95 3aehA1 SER 1376 HB3 -0.03 -0.04 -0.09 -0.04 3.93 3.73 3aehA1 PHE 1377 H -0.38 0.55 0.31 -0.55 8.34 8.26 3aehA1 PHE 1377 HA -0.12 0.16 0.95 -0.75 4.62 4.86 3aehA1 PHE 1377 HB2 0.04 0.05 0.06 -0.04 3.15 3.25 3aehA1 PHE 1377 HB3 -0.14 0.07 -0.20 -0.04 3.06 2.75 3aehA1 PHE 1377 HD2 0.04 0.02 -0.31 -0.04 7.28 6.99 3aehA1 PHE 1377 HE2 0.12 -0.01 -0.15 -0.04 7.38 7.30 3aehA1 PHE 1377 HZ 0.08 0.02 -0.10 -0.04 7.32 7.28 3aehA1 LEU 1378 H 0.08 0.21 0.24 -0.55 8.37 8.35 3aehA1 LEU 1378 HA -0.03 -0.10 0.79 -0.75 4.35 4.25 3aehA1 LEU 1378 HB2 0.04 0.02 0.14 -0.04 1.64 1.80 3aehA1 LEU 1378 HB3 0.02 0.05 0.01 -0.04 1.64 1.67 3aehA1 LEU 1378 HG -0.01 0.13 -0.00 -0.04 1.64 1.71 3aehA1 LEU 1378 HD13 0.01 0.00 0.01 -0.04 0.93 0.91 3aehA1 LEU 1378 HD23 -0.03 -0.02 -0.08 -0.04 0.89 0.72 3aehA1 GLU 1379 H 0.01 0.08 0.07 -0.55 8.60 8.22 3aehA1 GLU 1379 HA 0.12 0.12 -0.08 -0.75 4.29 3.70 3aehA1 GLU 1379 HB2 0.04 0.05 0.05 -0.04 2.09 2.18 3aehA1 GLU 1379 HB3 0.01 -0.02 0.13 -0.04 1.99 2.07 3aehA1 GLU 1379 HG2 0.02 -0.00 0.05 -0.04 2.34 2.37 3aehA1 GLU 1379 HG3 0.04 0.02 0.06 -0.04 2.34 2.42