============================================================================= 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. HIS 6 0.900 -10.657 -36.454 16.288 -99.200 -91.000 HIS 17 0.900 -12.107 -25.910 -7.016 -99.200 -91.000 PHE 18 1.000 -6.103 -20.022 -2.809 -99.200 -91.000 HIS 26 0.900 -12.795 -7.064 10.101 -99.200 -91.000 PHE 27 1.000 -8.879 -12.256 12.785 -99.200 -91.000 TYR 31 0.840 -10.115 -18.275 -1.398 -99.200 -91.000 HIS 32 0.900 -18.011 -22.392 -4.341 -99.200 -91.000 HIS 41 0.900 -19.200 -27.261 -3.582 -99.200 -91.000 PHE 59 1.000 -6.099 -20.146 15.184 -99.200 -91.000 PHE 69 1.000 -18.753 -27.152 20.733 -99.200 -91.000 HIS 71 0.900 -28.055 -30.195 17.671 -99.200 -91.000 TYR 94 0.840 -21.352 -25.112 -1.240 -99.200 -91.000 HIS 97 0.900 -31.175 -24.213 -0.507 -99.200 -91.000 PHE 103 1.000 -33.929 -20.167 1.825 -99.200 -91.000 HIS 109 0.900 -35.185 -18.322 -1.866 -99.200 -91.000 PHE 119 1.000 -35.991 -21.683 7.327 -99.200 -91.000 PHE 129 1.000 -24.289 -30.077 20.770 -99.200 -91.000 PHE 135 1.000 -19.072 -21.798 21.535 -99.200 -91.000 HIS 137 0.900 -22.537 -17.852 17.619 -99.200 -91.000 PHE 151 1.000 -34.944 -25.902 1.708 -99.200 -91.000 PHE 158 1.000 -19.578 -23.118 15.948 -99.200 -91.000 TYR 165 0.840 -17.022 -14.646 7.815 -99.200 -91.000 TRP 174 1.040 -28.401 -9.479 15.492 -99.200 -91.000 TRP6 174 1.020 -27.823 -7.777 13.936 -99.200 -91.000 PHE 185 1.000 -20.210 -10.250 24.515 -99.200 -91.000 TRP 192 1.040 -30.823 -8.398 23.447 -99.200 -91.000 TRP6 192 1.020 -31.774 -6.935 25.047 -99.200 -91.000 PHE 194 1.000 -33.985 -17.976 19.442 -99.200 -91.000 TRP 199 1.040 -37.981 -7.376 14.711 -99.200 -91.000 TRP6 199 1.020 -36.778 -6.254 13.009 -99.200 -91.000 TYR 209 0.840 -32.841 -2.534 17.820 -99.200 -91.000 PHE 215 1.000 -20.310 4.298 17.402 -99.200 -91.000 TYR 220 0.840 -34.481 1.974 20.120 -99.200 -91.000 TYR 232 0.840 -46.992 -10.923 6.374 -99.200 -91.000 TYR 238 0.840 -43.431 -7.872 19.796 -99.200 -91.000 TRP 245 1.040 -35.077 -8.849 22.350 -99.200 -91.000 TRP6 245 1.020 -36.827 -8.180 20.870 -99.200 -91.000 HIS 246 0.900 -36.935 -9.155 32.659 -99.200 -91.000 PHE 255 1.000 -30.346 -20.054 23.459 -99.200 -91.000 PHE 266 1.000 -42.649 -26.282 12.863 -99.200 -91.000 PHE 269 1.000 -48.717 -19.911 13.231 -99.200 -91.000 HIS 273 0.900 -52.116 -17.625 8.060 -99.200 -91.000 TYR 274 0.840 -47.763 -19.085 0.507 -99.200 -91.000 HIS 276 0.900 -46.595 -12.100 0.335 -99.200 -91.000 TYR 281 0.840 -39.447 -3.327 9.279 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3a4pA1 VAL 1063 HA -0.01 0.04 0.16 -0.75 4.13 3.56 3a4pA1 VAL 1063 HB -0.01 -0.22 0.17 -0.04 2.12 2.02 3a4pA1 VAL 1063 HG13 -0.01 0.02 -0.01 -0.04 0.97 0.93 3a4pA1 VAL 1063 HG23 -0.01 0.01 0.04 -0.04 0.95 0.95 3a4pA1 GLN 1064 H -0.01 0.11 0.10 -0.55 8.47 8.12 3a4pA1 GLN 1064 HA -0.00 0.10 0.29 -0.75 4.36 3.99 3a4pA1 GLN 1064 HB2 -0.00 0.00 0.14 -0.04 2.15 2.25 3a4pA1 GLN 1064 HB3 0.00 -0.05 0.16 -0.04 2.02 2.08 3a4pA1 GLN 1064 HG2 0.01 0.03 -0.05 -0.04 2.40 2.35 3a4pA1 GLN 1064 HG3 0.01 0.01 0.02 -0.04 2.39 2.38 3a4pA1 GLN 1064 HE21 0.01 0.01 -0.01 -0.04 6.97 6.94 3a4pA1 GLN 1064 HE22 0.01 -0.00 0.00 -0.04 7.69 7.66 3a4pA1 ALA 1065 H -0.01 0.10 0.01 -0.55 8.40 7.95 3a4pA1 ALA 1065 HA 0.02 0.09 0.33 -0.75 4.34 4.03 3a4pA1 ALA 1065 HB3 0.00 0.01 0.06 -0.04 1.41 1.44 3a4pA1 VAL 1066 H -0.05 0.12 -0.38 -0.55 8.24 7.38 3a4pA1 VAL 1066 HA -0.17 0.07 0.35 -0.75 4.13 3.62 3a4pA1 VAL 1066 HB -0.05 0.03 -0.01 -0.04 2.12 2.05 3a4pA1 VAL 1066 HG13 -0.05 0.03 -0.13 -0.04 0.97 0.78 3a4pA1 VAL 1066 HG23 -0.06 -0.01 0.00 -0.04 0.95 0.84 3a4pA1 GLN 1067 H -0.06 0.35 -0.52 -0.55 8.47 7.69 3a4pA1 GLN 1067 HA -0.04 -0.02 0.23 -0.75 4.36 3.77 3a4pA1 GLN 1067 HB2 -0.01 0.23 0.20 -0.04 2.15 2.53 3a4pA1 GLN 1067 HB3 0.01 -0.01 0.07 -0.04 2.02 2.05 3a4pA1 GLN 1067 HG2 0.01 -0.05 0.01 -0.04 2.40 2.32 3a4pA1 GLN 1067 HG3 0.01 0.02 -0.02 -0.04 2.39 2.36 3a4pA1 GLN 1067 HE21 -0.01 -0.06 -0.04 -0.04 6.97 6.82 3a4pA1 GLN 1067 HE22 -0.00 -0.03 -0.03 -0.04 7.69 7.59 3a4pA1 HIS 1068 H -0.13 0.20 -0.17 -0.55 8.41 7.76 3a4pA1 HIS 1068 HA -0.00 0.07 0.36 -0.75 4.63 4.30 3a4pA1 HIS 1068 HB2 0.00 0.02 0.15 -0.04 3.26 3.40 3a4pA1 HIS 1068 HB3 0.00 -0.06 0.10 -0.04 3.20 3.19 3a4pA1 HIS 1068 HD2 0.00 -0.02 0.05 -0.04 6.97 6.95 3a4pA1 HIS 1068 HE1 -0.01 0.03 -0.04 -0.04 7.75 7.70 3a4pA1 VAL 1069 H -0.17 0.25 -0.44 -0.55 8.24 7.33 3a4pA1 VAL 1069 HA 0.04 0.24 0.81 -0.75 4.13 4.46 3a4pA1 VAL 1069 HB -0.12 0.07 0.13 -0.04 2.12 2.16 3a4pA1 VAL 1069 HG13 -0.02 -0.06 -0.12 -0.04 0.97 0.72 3a4pA1 VAL 1069 HG23 -0.18 -0.01 -0.19 -0.04 0.95 0.54 3a4pA1 VAL 1070 H -0.05 0.10 0.04 -0.55 8.24 7.77 3a4pA1 VAL 1070 HA -0.02 0.04 0.34 -0.75 4.13 3.74 3a4pA1 VAL 1070 HB -0.02 0.06 0.11 -0.04 2.12 2.23 3a4pA1 VAL 1070 HG13 -0.01 -0.04 -0.20 -0.04 0.97 0.68 3a4pA1 VAL 1070 HG23 -0.03 0.00 -0.02 -0.04 0.95 0.86 3a4pA1 ILE 1071 H -0.01 0.78 0.40 -0.55 8.25 8.87 3a4pA1 ILE 1071 HA 0.00 0.15 0.89 -0.75 4.18 4.46 3a4pA1 ILE 1071 HB -0.00 -0.05 -0.10 -0.04 1.89 1.69 3a4pA1 ILE 1071 HG12 0.00 0.03 -0.08 -0.04 1.49 1.39 3a4pA1 ILE 1071 HG13 0.00 0.18 -0.18 -0.04 1.21 1.17 3a4pA1 ILE 1071 HG23 -0.00 0.03 -0.17 -0.04 0.93 0.75 3a4pA1 ILE 1071 HD13 -0.01 -0.03 -0.27 -0.04 0.88 0.54 3a4pA1 GLY 1072 H -0.00 0.16 0.09 -0.55 8.43 8.13 3a4pA1 GLY 1072 HA2 -0.00 0.14 0.55 -0.51 4.01 4.19 3a4pA1 GLY 1072 HA3 -0.00 -0.01 0.33 -0.51 4.01 3.82 3a4pA1 PRO 1073 HA 0.00 0.12 0.40 -0.51 4.44 4.46 3a4pA1 PRO 1073 HB2 0.00 0.01 0.01 -0.04 2.28 2.26 3a4pA1 PRO 1073 HB3 0.01 0.04 0.10 -0.04 2.02 2.13 3a4pA1 PRO 1073 HG2 0.00 -0.01 0.14 -0.04 2.03 2.12 3a4pA1 PRO 1073 HG3 0.01 0.16 0.06 -0.04 2.03 2.21 3a4pA1 PRO 1073 HD2 0.00 0.02 0.22 -0.04 3.68 3.88 3a4pA1 PRO 1073 HD3 0.00 0.20 0.29 -0.04 3.65 4.10 3a4pA1 SER 1074 H -0.00 0.06 -0.27 -0.55 8.46 7.70 3a4pA1 SER 1074 HA -0.00 0.15 0.47 -0.75 4.49 4.35 3a4pA1 SER 1074 HB2 -0.00 -0.04 0.02 -0.04 3.95 3.89 3a4pA1 SER 1074 HB3 -0.00 0.04 0.01 -0.04 3.93 3.94 3a4pA1 SER 1075 H -0.00 0.38 -0.40 -0.55 8.46 7.89 3a4pA1 SER 1075 HA -0.00 0.12 0.60 -0.75 4.49 4.45 3a4pA1 SER 1075 HB2 -0.00 0.10 0.04 -0.04 3.95 4.05 3a4pA1 SER 1075 HB3 -0.00 -0.03 0.13 -0.04 3.93 3.98 3a4pA1 LEU 1076 H -0.01 0.30 -0.38 -0.55 8.37 7.73 3a4pA1 LEU 1076 HA -0.02 0.30 1.04 -0.75 4.35 4.90 3a4pA1 LEU 1076 HB2 -0.01 -0.02 -0.19 -0.04 1.64 1.37 3a4pA1 LEU 1076 HB3 -0.01 0.02 0.03 -0.04 1.64 1.63 3a4pA1 LEU 1076 HG -0.04 -0.07 -0.44 -0.04 1.64 1.05 3a4pA1 LEU 1076 HD13 -0.03 0.02 -0.25 -0.04 0.93 0.62 3a4pA1 LEU 1076 HD23 -0.01 -0.01 -0.17 -0.04 0.89 0.66 3a4pA1 ILE 1077 H -0.06 0.70 0.24 -0.55 8.25 8.58 3a4pA1 ILE 1077 HA -0.09 0.14 0.83 -0.75 4.18 4.30 3a4pA1 ILE 1077 HB -0.13 -0.00 0.19 -0.04 1.89 1.91 3a4pA1 ILE 1077 HG12 -0.04 0.04 -0.24 -0.04 1.49 1.22 3a4pA1 ILE 1077 HG13 -0.03 -0.00 -0.06 -0.04 1.21 1.08 3a4pA1 ILE 1077 HG23 -0.32 -0.02 -0.21 -0.04 0.93 0.33 3a4pA1 ILE 1077 HD13 -0.02 -0.01 -0.04 -0.04 0.88 0.77 3a4pA1 VAL 1078 H -0.11 0.23 0.05 -0.55 8.24 7.85 3a4pA1 VAL 1078 HA -0.22 0.14 0.73 -0.75 4.13 4.02 3a4pA1 VAL 1078 HB -0.15 -0.03 0.08 -0.04 2.12 1.98 3a4pA1 VAL 1078 HG13 -0.77 0.01 -0.21 -0.04 0.97 -0.04 3a4pA1 VAL 1078 HG23 -0.09 0.02 -0.15 -0.04 0.95 0.69 3a4pA1 HIS 1079 H -0.12 0.56 0.12 -0.55 8.41 8.43 3a4pA1 HIS 1079 HA -0.01 0.10 0.68 -0.75 4.63 4.63 3a4pA1 HIS 1079 HB2 0.03 0.07 0.18 -0.04 3.26 3.50 3a4pA1 HIS 1079 HB3 -0.01 -0.07 0.07 -0.04 3.20 3.14 3a4pA1 HIS 1079 HD2 0.06 -0.02 -0.36 -0.04 6.97 6.61 3a4pA1 HIS 1079 HE1 -0.02 0.00 -0.10 -0.04 7.75 7.58 3a4pA1 PHE 1080 H 0.11 0.31 0.09 -0.55 8.34 8.29 3a4pA1 PHE 1080 HA -0.55 0.10 0.09 -0.75 4.62 3.50 3a4pA1 PHE 1080 HB2 -0.13 0.02 0.07 -0.04 3.15 3.06 3a4pA1 PHE 1080 HB3 -0.14 0.02 0.01 -0.04 3.06 2.90 3a4pA1 PHE 1080 HD2 -0.32 0.04 -0.01 -0.04 7.28 6.95 3a4pA1 PHE 1080 HE2 -0.13 0.00 -0.04 -0.04 7.38 7.17 3a4pA1 PHE 1080 HZ -0.09 0.02 -0.06 -0.04 7.32 7.15 3a4pA1 ASN 1081 H 0.12 0.03 -0.50 -0.55 8.53 7.63 3a4pA1 ASN 1081 HA 0.12 0.14 0.62 -0.75 4.76 4.89 3a4pA1 ASN 1081 HB2 0.05 0.03 0.04 -0.04 2.88 2.95 3a4pA1 ASN 1081 HB3 0.07 -0.00 0.03 -0.04 2.79 2.85 3a4pA1 ASN 1081 HD21 -0.00 0.00 -0.05 -0.04 7.03 6.93 3a4pA1 ASN 1081 HD22 0.00 0.02 -0.11 -0.04 7.74 7.62 3a4pA1 GLU 1082 H 0.16 0.45 -0.14 -0.55 8.60 8.52 3a4pA1 GLU 1082 HA 0.09 0.17 0.75 -0.75 4.29 4.54 3a4pA1 GLU 1082 HB2 0.05 0.03 0.21 -0.04 2.09 2.35 3a4pA1 GLU 1082 HB3 -0.05 0.02 0.09 -0.04 1.99 2.01 3a4pA1 GLU 1082 HG2 -0.09 0.06 -0.06 -0.04 2.34 2.21 3a4pA1 GLU 1082 HG3 -0.02 -0.08 -0.28 -0.04 2.34 1.92 3a4pA1 VAL 1083 H 0.15 0.19 0.09 -0.55 8.24 8.12 3a4pA1 VAL 1083 HA 0.01 0.14 0.54 -0.75 4.13 4.07 3a4pA1 VAL 1083 HB 0.06 -0.01 0.08 -0.04 2.12 2.21 3a4pA1 VAL 1083 HG13 -0.10 -0.01 -0.08 -0.04 0.97 0.74 3a4pA1 VAL 1083 HG23 0.19 0.01 -0.05 -0.04 0.95 1.06 3a4pA1 ILE 1084 H -0.11 1.04 0.49 -0.55 8.25 9.12 3a4pA1 ILE 1084 HA 0.04 0.15 0.79 -0.75 4.18 4.40 3a4pA1 ILE 1084 HB -0.12 0.01 -0.15 -0.04 1.89 1.59 3a4pA1 ILE 1084 HG12 -0.14 0.00 -0.05 -0.04 1.49 1.27 3a4pA1 ILE 1084 HG13 -0.01 0.03 -0.18 -0.04 1.21 1.01 3a4pA1 ILE 1084 HG23 -0.13 -0.02 -0.18 -0.04 0.93 0.56 3a4pA1 ILE 1084 HD13 -0.24 -0.01 -0.26 -0.04 0.88 0.33 3a4pA1 GLY 1085 H -0.11 0.23 0.20 -0.55 8.43 8.20 3a4pA1 GLY 1085 HA2 -0.03 0.10 0.69 -0.51 4.01 4.26 3a4pA1 GLY 1085 HA3 -0.09 0.04 0.08 -0.51 4.01 3.53 3a4pA1 ARG 1086 H 0.04 0.27 0.20 -0.55 8.46 8.41 3a4pA1 ARG 1086 HA -0.01 0.08 0.87 -0.75 4.34 4.53 3a4pA1 ARG 1086 HB2 -0.01 0.07 0.10 -0.04 1.90 2.01 3a4pA1 ARG 1086 HB3 -0.02 0.04 0.05 -0.04 1.80 1.82 3a4pA1 ARG 1086 HG2 -0.01 -0.11 -0.20 -0.04 1.67 1.32 3a4pA1 ARG 1086 HG3 -0.00 0.02 -0.02 -0.04 1.67 1.63 3a4pA1 ARG 1086 HD2 0.00 0.03 -0.00 -0.04 3.22 3.21 3a4pA1 ARG 1086 HD3 -0.00 -0.01 -0.02 -0.04 3.22 3.15 3a4pA1 GLY 1087 H -0.02 0.36 0.25 -0.55 8.43 8.48 3a4pA1 GLY 1087 HA2 -0.29 0.28 0.73 -0.51 4.01 4.22 3a4pA1 GLY 1087 HA3 -0.18 0.02 0.27 -0.51 4.01 3.60 3a4pA1 HIS 1088 H -0.37 0.22 0.19 -0.55 8.41 7.90 3a4pA1 HIS 1088 HA -0.18 0.08 0.49 -0.75 4.63 4.27 3a4pA1 HIS 1088 HB2 -0.53 -0.06 0.16 -0.04 3.26 2.79 3a4pA1 HIS 1088 HB3 -0.59 0.01 0.05 -0.04 3.20 2.63 3a4pA1 HIS 1088 HD2 -0.14 -0.01 0.05 -0.04 6.97 6.83 3a4pA1 HIS 1088 HE1 -0.10 0.02 -0.02 -0.04 7.75 7.60 3a4pA1 PHE 1089 H -0.02 0.08 -0.31 -0.55 8.34 7.53 3a4pA1 PHE 1089 HA 0.03 0.16 0.78 -0.75 4.62 4.83 3a4pA1 PHE 1089 HB2 -0.03 0.09 0.06 -0.04 3.15 3.22 3a4pA1 PHE 1089 HB3 0.00 -0.06 0.24 -0.04 3.06 3.20 3a4pA1 PHE 1089 HD2 0.00 0.08 0.02 -0.04 7.28 7.35 3a4pA1 PHE 1089 HE2 0.01 0.01 -0.03 -0.04 7.38 7.32 3a4pA1 PHE 1089 HZ 0.00 -0.01 -0.03 -0.04 7.32 7.24 3a4pA1 GLY 1090 H 0.07 0.35 -0.24 -0.55 8.43 8.06 3a4pA1 GLY 1090 HA2 0.10 -0.07 0.38 -0.51 4.01 3.91 3a4pA1 GLY 1090 HA3 0.10 0.62 1.01 -0.51 4.01 5.23 3a4pA1 CYS 1091 H 0.07 0.15 0.25 -0.55 8.50 8.42 3a4pA1 CYS 1091 HA -0.08 0.18 0.94 -0.75 4.58 4.86 3a4pA1 CYS 1091 HB2 -0.04 -0.04 0.10 -0.04 2.97 2.95 3a4pA1 CYS 1091 HB3 -0.80 0.05 -0.02 -0.04 2.97 2.16 3a4pA1 VAL 1092 H -0.28 0.54 0.34 -0.55 8.24 8.29 3a4pA1 VAL 1092 HA -0.19 0.31 0.93 -0.75 4.13 4.43 3a4pA1 VAL 1092 HB -0.17 -0.12 0.03 -0.04 2.12 1.81 3a4pA1 VAL 1092 HG13 -0.13 0.01 -0.21 -0.04 0.97 0.60 3a4pA1 VAL 1092 HG23 -0.10 0.04 -0.23 -0.04 0.95 0.62 3a4pA1 TYR 1093 H -0.01 0.66 0.30 -0.55 8.29 8.69 3a4pA1 TYR 1093 HA 0.04 0.18 1.00 -0.75 4.56 5.03 3a4pA1 TYR 1093 HB2 -0.18 0.01 -0.07 -0.04 3.06 2.79 3a4pA1 TYR 1093 HB3 -0.04 0.20 0.04 -0.04 2.98 3.15 3a4pA1 TYR 1093 HD2 -0.13 0.10 -0.21 -0.04 7.15 6.87 3a4pA1 TYR 1093 HE2 0.05 0.02 -0.08 -0.04 6.85 6.79 3a4pA1 HIS 1094 H 0.42 0.37 0.29 -0.55 8.41 8.95 3a4pA1 HIS 1094 HA 0.06 0.12 0.71 -0.75 4.63 4.77 3a4pA1 HIS 1094 HB2 0.16 -0.05 0.17 -0.04 3.26 3.50 3a4pA1 HIS 1094 HB3 0.24 0.05 0.15 -0.04 3.20 3.60 3a4pA1 HIS 1094 HD2 0.09 0.22 0.02 -0.04 6.97 7.25 3a4pA1 HIS 1094 HE1 0.15 -0.00 -0.01 -0.04 7.75 7.84 3a4pA1 GLY 1095 H 0.14 0.65 0.42 -0.55 8.43 9.09 3a4pA1 GLY 1095 HA2 0.00 0.11 0.77 -0.51 4.01 4.39 3a4pA1 GLY 1095 HA3 0.02 -0.01 0.19 -0.51 4.01 3.69 3a4pA1 THR 1096 H -0.07 0.68 0.28 -0.55 8.28 8.62 3a4pA1 THR 1096 HA 0.10 0.29 0.97 -0.75 4.39 5.00 3a4pA1 THR 1096 HB 0.02 -0.06 0.14 -0.04 4.32 4.38 3a4pA1 THR 1096 HG23 0.04 0.02 -0.09 -0.04 1.22 1.14 3a4pA1 LEU 1097 H 0.04 0.69 0.28 -0.55 8.37 8.82 3a4pA1 LEU 1097 HA -0.00 0.24 0.90 -0.75 4.35 4.73 3a4pA1 LEU 1097 HB2 0.01 -0.07 -0.10 -0.04 1.64 1.43 3a4pA1 LEU 1097 HB3 0.01 -0.06 -0.02 -0.04 1.64 1.54 3a4pA1 LEU 1097 HG 0.00 0.15 -0.05 -0.04 1.64 1.70 3a4pA1 LEU 1097 HD13 -0.00 0.00 -0.06 -0.04 0.93 0.83 3a4pA1 LEU 1097 HD23 0.00 -0.01 -0.13 -0.04 0.89 0.71 3a4pA1 LEU 1098 H 0.00 0.23 0.26 -0.55 8.37 8.32 3a4pA1 LEU 1098 HA 0.01 0.66 1.09 -0.75 4.35 5.35 3a4pA1 LEU 1098 HB2 -0.00 -0.05 0.15 -0.04 1.64 1.69 3a4pA1 LEU 1098 HB3 0.00 -0.09 0.16 -0.04 1.64 1.67 3a4pA1 LEU 1098 HG -0.00 0.13 -0.11 -0.04 1.64 1.61 3a4pA1 LEU 1098 HD13 -0.00 -0.02 -0.02 -0.04 0.93 0.85 3a4pA1 LEU 1098 HD23 0.01 0.02 -0.21 -0.04 0.89 0.67 3a4pA1 ASP 1099 H 0.00 0.29 0.30 -0.55 8.40 8.45 3a4pA1 ASP 1099 HA 0.00 0.08 0.29 -0.75 4.63 4.25 3a4pA1 ASP 1099 HB2 0.00 -0.05 -0.04 -0.04 2.71 2.58 3a4pA1 ASP 1099 HB3 0.00 0.16 0.19 -0.04 2.70 3.01 3a4pA1 LYS 1103 HA 0.00 -0.09 0.27 -0.75 4.32 3.75 3a4pA1 LYS 1103 HB2 0.00 -0.02 0.66 -0.04 1.87 2.47 3a4pA1 LYS 1103 HB3 0.00 0.16 -1.06 -0.04 1.79 0.86 3a4pA1 LYS 1103 HG2 0.00 0.00 -0.05 -0.04 1.46 1.38 3a4pA1 LYS 1103 HG3 0.01 0.02 -0.34 -0.04 1.46 1.10 3a4pA1 LYS 1103 HD2 0.00 0.04 0.01 -0.04 1.69 1.69 3a4pA1 LYS 1103 HD3 0.00 -0.30 0.10 -0.04 1.68 1.45 3a4pA1 LYS 1103 HE2 -0.00 0.01 0.12 -0.04 2.99 3.08 3a4pA1 LYS 1103 HE3 -0.00 0.00 0.04 -0.04 2.99 3.00 3a4pA1 LYS 1104 H 0.00 0.11 0.02 -0.55 8.42 8.00 3a4pA1 LYS 1104 HA 0.01 0.34 0.88 -0.75 4.32 4.79 3a4pA1 LYS 1104 HB2 -0.00 -0.06 0.15 -0.04 1.87 1.92 3a4pA1 LYS 1104 HB3 0.00 0.00 -0.02 -0.04 1.79 1.74 3a4pA1 LYS 1104 HG2 0.01 0.08 -0.12 -0.04 1.46 1.39 3a4pA1 LYS 1104 HG3 -0.00 -0.04 -0.10 -0.04 1.46 1.28 3a4pA1 ILE 1105 H 0.02 0.89 0.23 -0.55 8.25 8.85 3a4pA1 ILE 1105 HA 0.04 0.08 0.81 -0.75 4.18 4.36 3a4pA1 ILE 1105 HB 0.02 -0.05 0.01 -0.04 1.89 1.83 3a4pA1 ILE 1105 HG12 0.01 -0.02 -0.12 -0.04 1.49 1.32 3a4pA1 ILE 1105 HG13 0.01 -0.07 -0.43 -0.04 1.21 0.68 3a4pA1 ILE 1105 HG23 0.03 0.01 -0.13 -0.04 0.93 0.80 3a4pA1 ILE 1105 HD13 0.01 0.04 -0.33 -0.04 0.88 0.56 3a4pA1 HIS 1106 H 0.11 0.13 0.19 -0.55 8.41 8.30 3a4pA1 HIS 1106 HA -0.04 0.25 0.88 -0.75 4.63 4.97 3a4pA1 HIS 1106 HB2 -0.09 0.00 0.12 -0.04 3.26 3.26 3a4pA1 HIS 1106 HB3 -0.08 -0.06 0.17 -0.04 3.20 3.19 3a4pA1 HIS 1106 HD2 -0.07 0.33 0.30 -0.04 6.97 7.49 3a4pA1 HIS 1106 HE1 -0.77 -0.00 -0.02 -0.04 7.75 6.92 3a4pA1 CYS 1107 H 0.04 0.61 0.33 -0.55 8.50 8.94 3a4pA1 CYS 1107 HA -0.03 0.05 0.82 -0.75 4.58 4.66 3a4pA1 CYS 1107 HB2 -0.02 0.19 0.02 -0.04 2.97 3.12 3a4pA1 CYS 1107 HB3 0.00 -0.01 -0.27 -0.04 2.97 2.65 3a4pA1 ALA 1108 H -0.04 0.63 0.13 -0.55 8.40 8.57 3a4pA1 ALA 1108 HA -0.05 0.21 0.89 -0.75 4.34 4.63 3a4pA1 ALA 1108 HB3 -0.09 -0.01 -0.01 -0.04 1.41 1.26 3a4pA1 VAL 1109 H -0.01 0.90 0.22 -0.55 8.24 8.81 3a4pA1 VAL 1109 HA -0.03 0.39 1.08 -0.75 4.13 4.82 3a4pA1 VAL 1109 HB 0.00 -0.03 -0.04 -0.04 2.12 2.01 3a4pA1 VAL 1109 HG13 -0.02 0.00 -0.31 -0.04 0.97 0.61 3a4pA1 VAL 1109 HG23 -0.02 -0.01 -0.42 -0.04 0.95 0.47 3a4pA1 LYS 1110 H -0.03 0.55 0.24 -0.55 8.42 8.63 3a4pA1 LYS 1110 HA -0.01 0.28 1.05 -0.75 4.32 4.89 3a4pA1 LYS 1110 HB2 -0.04 -0.05 0.00 -0.04 1.87 1.74 3a4pA1 LYS 1110 HB3 -0.03 -0.07 0.05 -0.04 1.79 1.70 3a4pA1 LYS 1110 HG2 0.03 0.15 -0.25 -0.04 1.46 1.36 3a4pA1 LYS 1110 HG3 0.03 -0.07 -0.31 -0.04 1.46 1.08 3a4pA1 LYS 1110 HD2 0.09 -0.04 -0.16 -0.04 1.69 1.53 3a4pA1 LYS 1110 HD3 0.00 0.05 -0.15 -0.04 1.68 1.54 3a4pA1 LYS 1110 HE2 0.10 0.08 -0.43 -0.04 2.99 2.70 3a4pA1 LYS 1110 HE3 0.20 -0.05 -0.33 -0.04 2.99 2.76 3a4pA1 SER 1111 H 0.11 0.54 0.29 -0.55 8.46 8.86 3a4pA1 SER 1111 HA 0.09 0.14 0.85 -0.75 4.49 4.82 3a4pA1 SER 1111 HB2 0.21 0.04 -0.00 -0.04 3.95 4.15 3a4pA1 SER 1111 HB3 0.31 -0.00 0.04 -0.04 3.93 4.24 3a4pA1 LEU 1112 H 0.05 0.43 0.24 -0.55 8.37 8.54 3a4pA1 LEU 1112 HA 0.07 0.40 1.01 -0.75 4.35 5.08 3a4pA1 LEU 1112 HB2 0.02 -0.05 0.18 -0.04 1.64 1.75 3a4pA1 LEU 1112 HB3 -0.02 -0.09 0.15 -0.04 1.64 1.64 3a4pA1 LEU 1112 HG -0.06 0.05 0.01 -0.04 1.64 1.60 3a4pA1 LEU 1112 HD13 -0.33 -0.02 0.02 -0.04 0.93 0.55 3a4pA1 LEU 1112 HD23 -0.14 0.04 -0.05 -0.04 0.89 0.70 3a4pA1 ASN 1113 H 0.12 0.31 0.11 -0.55 8.53 8.53 3a4pA1 ASN 1113 HA 0.09 0.11 0.39 -0.75 4.76 4.60 3a4pA1 ASN 1113 HB2 0.14 -0.02 0.06 -0.04 2.88 3.02 3a4pA1 ASN 1113 HB3 0.09 0.02 -0.00 -0.04 2.79 2.85 3a4pA1 ASN 1113 HD21 0.09 -0.02 -0.04 -0.04 7.03 7.03 3a4pA1 ASN 1113 HD22 0.10 0.02 -0.01 -0.04 7.74 7.81 3a4pA1 ARG 1114 H 0.10 0.04 -0.06 -0.55 8.46 7.99 3a4pA1 ARG 1114 HA 0.07 0.03 0.19 -0.75 4.34 3.88 3a4pA1 ARG 1114 HB2 0.14 -0.00 0.08 -0.04 1.90 2.07 3a4pA1 ARG 1114 HB3 0.05 -0.07 -0.01 -0.04 1.80 1.73 3a4pA1 ILE 1115 H 0.09 0.13 -0.27 -0.55 8.25 7.65 3a4pA1 ILE 1115 HA 0.05 -0.23 0.00 -0.75 4.18 3.25 3a4pA1 THR 1116 H 0.00 -0.37 0.18 -0.55 8.28 7.54 3a4pA1 THR 1116 HA 0.01 0.15 0.10 -0.75 4.39 3.90 3a4pA1 THR 1116 HB 0.00 -0.11 0.04 -0.04 4.32 4.21 3a4pA1 THR 1116 HG23 0.00 -0.02 0.08 -0.04 1.22 1.24 3a4pA1 ASP 1117 H -0.02 -0.10 0.15 -0.55 8.40 7.88 3a4pA1 ASP 1117 HA -0.03 0.12 0.43 -0.75 4.63 4.40 3a4pA1 ASP 1117 HB2 -0.07 0.05 0.15 -0.04 2.71 2.79 3a4pA1 ASP 1117 HB3 -0.07 -0.43 0.04 -0.04 2.70 2.20 3a4pA1 ILE 1118 H -0.03 0.17 0.23 -0.55 8.25 8.08 3a4pA1 ILE 1118 HA -0.02 0.20 0.63 -0.75 4.18 4.23 3a4pA1 GLY 1119 H -0.05 0.08 0.03 -0.55 8.43 7.95 3a4pA1 GLY 1119 HA2 -0.05 0.16 0.44 -0.51 4.01 4.04 3a4pA1 GLY 1119 HA3 -0.07 0.10 0.30 -0.51 4.01 3.84 3a4pA1 GLU 1120 H -0.11 0.06 -0.15 -0.55 8.60 7.85 3a4pA1 GLU 1120 HA -0.30 0.08 0.40 -0.75 4.29 3.72 3a4pA1 GLU 1120 HB2 -0.50 0.09 0.06 -0.04 2.09 1.70 3a4pA1 GLU 1120 HB3 -0.21 -0.02 0.06 -0.04 1.99 1.79 3a4pA1 GLU 1120 HG2 -0.12 -0.03 -0.12 -0.04 2.34 2.03 3a4pA1 GLU 1120 HG3 -0.26 0.08 -0.18 -0.04 2.34 1.94 3a4pA1 VAL 1121 H -0.07 0.27 -0.42 -0.55 8.24 7.47 3a4pA1 VAL 1121 HA 0.04 0.13 0.67 -0.75 4.13 4.21 3a4pA1 VAL 1121 HB -0.01 0.14 0.07 -0.04 2.12 2.28 3a4pA1 VAL 1121 HG13 0.01 0.00 -0.17 -0.04 0.97 0.78 3a4pA1 VAL 1121 HG23 0.02 -0.01 -0.08 -0.04 0.95 0.84 3a4pA1 SER 1122 H -0.04 0.31 -0.20 -0.55 8.46 7.98 3a4pA1 SER 1122 HA -0.01 0.10 0.53 -0.75 4.49 4.35 3a4pA1 SER 1122 HB2 -0.04 0.12 0.25 -0.04 3.95 4.24 3a4pA1 SER 1122 HB3 -0.03 -0.04 0.00 -0.04 3.93 3.83 3a4pA1 GLN 1123 H -0.11 0.65 0.14 -0.55 8.47 8.61 3a4pA1 GLN 1123 HA -0.05 0.05 0.48 -0.75 4.36 4.08 3a4pA1 GLN 1123 HB2 -0.17 0.14 0.04 -0.04 2.15 2.13 3a4pA1 GLN 1123 HB3 -0.37 0.04 0.01 -0.04 2.02 1.66 3a4pA1 GLN 1123 HG2 -0.14 0.02 -0.04 -0.04 2.40 2.20 3a4pA1 GLN 1123 HG3 -0.07 -0.01 0.06 -0.04 2.39 2.33 3a4pA1 GLN 1123 HE21 -0.06 -0.00 -0.03 -0.04 6.97 6.83 3a4pA1 GLN 1123 HE22 -0.05 0.02 -0.01 -0.04 7.69 7.60 3a4pA1 PHE 1124 H -0.07 0.40 -0.42 -0.55 8.34 7.69 3a4pA1 PHE 1124 HA -0.04 0.03 0.67 -0.75 4.62 4.53 3a4pA1 PHE 1124 HB2 -0.03 0.15 0.14 -0.04 3.15 3.36 3a4pA1 PHE 1124 HB3 -0.03 -0.02 0.07 -0.04 3.06 3.03 3a4pA1 PHE 1124 HD2 -0.05 -0.02 -0.01 -0.04 7.28 7.16 3a4pA1 PHE 1124 HE2 -0.09 -0.03 -0.03 -0.04 7.38 7.18 3a4pA1 PHE 1124 HZ -0.19 0.01 -0.01 -0.04 7.32 7.08 3a4pA1 LEU 1125 H 0.05 0.19 -0.78 -0.55 8.37 7.28 3a4pA1 LEU 1125 HA 0.02 0.06 0.61 -0.75 4.35 4.29 3a4pA1 LEU 1125 HB2 0.00 0.25 0.29 -0.04 1.64 2.14 3a4pA1 LEU 1125 HB3 -0.01 -0.07 -0.01 -0.04 1.64 1.51 3a4pA1 LEU 1125 HG 0.01 0.05 -0.03 -0.04 1.64 1.64 3a4pA1 LEU 1125 HD13 -0.01 -0.03 -0.03 -0.04 0.93 0.82 3a4pA1 LEU 1125 HD23 -0.03 -0.02 0.02 -0.04 0.89 0.82 3a4pA1 THR 1126 H 0.02 0.24 -0.18 -0.55 8.28 7.81 3a4pA1 THR 1126 HA -0.01 0.07 0.47 -0.75 4.39 4.16 3a4pA1 THR 1126 HB -0.00 0.03 0.22 -0.04 4.32 4.54 3a4pA1 THR 1126 HG23 0.01 -0.02 -0.05 -0.04 1.22 1.13 3a4pA1 GLU 1127 H 0.07 0.39 -0.05 -0.55 8.60 8.47 3a4pA1 GLU 1127 HA -0.02 0.04 0.43 -0.75 4.29 3.99 3a4pA1 GLU 1127 HB2 0.12 0.10 0.08 -0.04 2.09 2.35 3a4pA1 GLU 1127 HB3 0.02 -0.07 -0.05 -0.04 1.99 1.85 3a4pA1 GLU 1127 HG2 0.06 -0.04 0.03 -0.04 2.34 2.35 3a4pA1 GLU 1127 HG3 0.05 0.00 0.01 -0.04 2.34 2.37 3a4pA1 GLY 1128 H 0.02 0.29 -0.54 -0.55 8.43 7.65 3a4pA1 GLY 1128 HA2 -0.03 -0.00 0.47 -0.51 4.01 3.94 3a4pA1 GLY 1128 HA3 -0.01 0.11 0.21 -0.51 4.01 3.81 3a4pA1 ILE 1129 H -0.02 0.44 -0.19 -0.55 8.25 7.93 3a4pA1 ILE 1129 HA 0.04 0.07 0.46 -0.75 4.18 3.99 3a4pA1 ILE 1129 HB -0.02 0.12 0.22 -0.04 1.89 2.17 3a4pA1 ILE 1129 HG12 -0.02 -0.06 -0.02 -0.04 1.49 1.35 3a4pA1 ILE 1129 HG13 -0.09 0.02 0.03 -0.04 1.21 1.12 3a4pA1 ILE 1129 HG23 0.02 -0.02 -0.18 -0.04 0.93 0.72 3a4pA1 ILE 1129 HD13 -0.09 -0.01 0.01 -0.04 0.88 0.75 3a4pA1 ILE 1130 H -0.07 0.48 -0.05 -0.55 8.25 8.06 3a4pA1 ILE 1130 HA -0.19 0.05 0.42 -0.75 4.18 3.71 3a4pA1 ILE 1130 HB -0.18 -0.03 0.15 -0.04 1.89 1.79 3a4pA1 ILE 1130 HG12 -0.10 0.01 -0.01 -0.04 1.49 1.35 3a4pA1 ILE 1130 HG13 -0.07 -0.00 0.00 -0.04 1.21 1.10 3a4pA1 ILE 1130 HG23 -0.64 0.00 -0.16 -0.04 0.93 0.09 3a4pA1 ILE 1130 HD13 -0.03 -0.02 -0.12 -0.04 0.88 0.67 3a4pA1 MET 1131 H -0.16 0.80 -0.00 -0.55 8.47 8.56 3a4pA1 MET 1131 HA -0.22 -0.00 0.35 -0.75 4.52 3.89 3a4pA1 MET 1131 HB2 -0.03 0.10 0.12 -0.04 2.15 2.30 3a4pA1 MET 1131 HB3 0.04 -0.03 -0.02 -0.04 2.03 1.98 3a4pA1 MET 1131 HG2 0.12 -0.03 0.00 -0.04 2.63 2.68 3a4pA1 MET 1131 HG3 -0.04 0.15 0.08 -0.04 2.56 2.72 3a4pA1 MET 1131 HE3 -0.22 0.07 -0.08 -0.04 2.10 1.83 3a4pA1 LYS 1132 H -0.01 0.48 -0.39 -0.55 8.42 7.94 3a4pA1 LYS 1132 HA 0.05 0.00 0.45 -0.75 4.32 4.07 3a4pA1 LYS 1132 HB2 0.11 0.16 0.13 -0.04 1.87 2.23 3a4pA1 LYS 1132 HB3 0.10 -0.08 -0.00 -0.04 1.79 1.76 3a4pA1 LYS 1132 HG2 0.06 -0.02 0.02 -0.04 1.46 1.48 3a4pA1 LYS 1132 HG3 0.20 -0.07 -0.06 -0.04 1.46 1.50 3a4pA1 LYS 1132 HD2 0.07 -0.10 0.09 -0.04 1.69 1.70 3a4pA1 LYS 1132 HD3 0.05 -0.02 0.12 -0.04 1.68 1.78 3a4pA1 LYS 1132 HE2 0.04 0.17 -0.07 -0.04 2.99 3.09 3a4pA1 LYS 1132 HE3 0.09 -0.06 0.09 -0.04 2.99 3.07 3a4pA1 ASP 1133 H -0.04 0.61 -0.54 -0.55 8.40 7.89 3a4pA1 ASP 1133 HA 0.09 0.06 0.68 -0.75 4.63 4.71 3a4pA1 ASP 1133 HB2 0.05 -0.06 0.04 -0.04 2.71 2.70 3a4pA1 ASP 1133 HB3 -0.02 0.14 0.16 -0.04 2.70 2.94 3a4pA1 PHE 1134 H 0.21 0.45 -0.37 -0.55 8.34 8.08 3a4pA1 PHE 1134 HA 0.35 0.10 0.62 -0.75 4.62 4.93 3a4pA1 PHE 1134 HB2 0.06 0.21 0.20 -0.04 3.15 3.57 3a4pA1 PHE 1134 HB3 0.05 -0.07 0.13 -0.04 3.06 3.13 3a4pA1 PHE 1134 HD2 -0.33 0.04 -0.32 -0.04 7.28 6.63 3a4pA1 PHE 1134 HE2 -0.88 -0.04 -0.09 -0.04 7.38 6.33 3a4pA1 PHE 1134 HZ -0.20 -0.00 -0.09 -0.04 7.32 6.98 3a4pA1 SER 1135 H 0.17 0.23 -0.48 -0.55 8.46 7.83 3a4pA1 SER 1135 HA 0.02 0.17 0.86 -0.75 4.49 4.79 3a4pA1 SER 1135 HB2 -0.03 -0.05 0.01 -0.04 3.95 3.84 3a4pA1 SER 1135 HB3 0.03 0.10 0.02 -0.04 3.93 4.03 3a4pA1 HIS 1136 H -0.09 0.51 0.09 -0.55 8.41 8.38 3a4pA1 HIS 1136 HA -0.38 0.12 0.42 -0.75 4.63 4.04 3a4pA1 HIS 1136 HB2 -1.85 0.18 -0.08 -0.04 3.26 1.47 3a4pA1 HIS 1136 HB3 -0.69 -0.02 -0.10 -0.04 3.20 2.35 3a4pA1 HIS 1136 HD2 -0.39 0.05 0.04 -0.04 6.97 6.62 3a4pA1 HIS 1136 HE1 -0.08 0.00 -0.18 -0.04 7.75 7.44 3a4pA1 PRO 1137 HA -0.11 0.09 0.29 -0.51 4.44 4.19 3a4pA1 PRO 1137 HB2 -0.14 0.04 0.00 -0.04 2.28 2.14 3a4pA1 PRO 1137 HB3 -0.15 0.02 0.10 -0.04 2.02 1.95 3a4pA1 PRO 1137 HG2 -0.55 0.02 0.07 -0.04 2.03 1.53 3a4pA1 PRO 1137 HG3 -0.30 0.05 0.07 -0.04 2.03 1.80 3a4pA1 PRO 1137 HD2 -1.26 0.11 0.19 -0.04 3.68 2.68 3a4pA1 PRO 1137 HD3 -0.39 0.15 0.11 -0.04 3.65 3.49 3a4pA1 ASN 1138 H 0.49 0.03 -0.39 -0.55 8.53 8.12 3a4pA1 ASN 1138 HA 0.04 0.48 1.15 -0.75 4.76 5.69 3a4pA1 ASN 1138 HB2 0.17 -0.13 0.10 -0.04 2.88 2.98 3a4pA1 ASN 1138 HB3 0.06 0.03 0.31 -0.04 2.79 3.15 3a4pA1 ASN 1138 HD21 0.01 -0.12 -0.01 -0.04 7.03 6.87 3a4pA1 ASN 1138 HD22 0.02 0.63 0.14 -0.04 7.74 8.48 3a4pA1 VAL 1139 H 0.08 0.64 -0.14 -0.55 8.24 8.27 3a4pA1 VAL 1139 HA 0.13 0.10 0.98 -0.75 4.13 4.59 3a4pA1 VAL 1139 HB 0.03 0.01 0.01 -0.04 2.12 2.13 3a4pA1 VAL 1139 HG13 0.22 0.05 -0.13 -0.04 0.97 1.07 3a4pA1 VAL 1139 HG23 -0.03 -0.06 -0.13 -0.04 0.95 0.69 3a4pA1 LEU 1140 H 0.23 0.72 0.14 -0.55 8.37 8.91 3a4pA1 LEU 1140 HA 0.02 -0.01 0.56 -0.75 4.35 4.16 3a4pA1 LEU 1140 HB2 -0.02 -0.02 -0.08 -0.04 1.64 1.48 3a4pA1 LEU 1140 HB3 -0.11 -0.07 0.11 -0.04 1.64 1.54 3a4pA1 LEU 1140 HG -0.10 0.15 -0.14 -0.04 1.64 1.51 3a4pA1 LEU 1140 HD13 -0.08 -0.01 -0.01 -0.04 0.93 0.79 3a4pA1 LEU 1140 HD23 -0.15 -0.04 -0.06 -0.04 0.89 0.60 3a4pA1 SER 1141 H 0.01 0.04 0.17 -0.55 8.46 8.14 3a4pA1 SER 1141 HA 0.12 0.27 0.71 -0.75 4.49 4.83 3a4pA1 SER 1141 HB2 0.04 0.07 0.06 -0.04 3.95 4.09 3a4pA1 SER 1141 HB3 0.04 0.03 0.07 -0.04 3.93 4.03 3a4pA1 LEU 1142 H 0.03 0.25 0.00 -0.55 8.37 8.11 3a4pA1 LEU 1142 HA -0.04 0.10 0.81 -0.75 4.35 4.46 3a4pA1 LEU 1142 HB2 -0.02 -0.08 -0.06 -0.04 1.64 1.44 3a4pA1 LEU 1142 HB3 0.01 0.05 -0.03 -0.04 1.64 1.63 3a4pA1 LEU 1142 HG -0.02 0.06 -0.31 -0.04 1.64 1.32 3a4pA1 LEU 1142 HD13 -0.06 -0.01 -0.09 -0.04 0.93 0.73 3a4pA1 LEU 1142 HD23 -0.02 -0.01 -0.09 -0.04 0.89 0.73 3a4pA1 LEU 1143 H -0.02 0.34 0.30 -0.55 8.37 8.44 3a4pA1 LEU 1143 HA 0.00 0.08 0.71 -0.75 4.35 4.39 3a4pA1 LEU 1143 HB2 -0.01 -0.02 -0.03 -0.04 1.64 1.53 3a4pA1 LEU 1143 HB3 -0.00 -0.00 -0.04 -0.04 1.64 1.55 3a4pA1 LEU 1143 HG -0.02 -0.06 -0.27 -0.04 1.64 1.25 3a4pA1 LEU 1143 HD13 -0.00 -0.02 -0.19 -0.04 0.93 0.67 3a4pA1 LEU 1143 HD23 -0.01 -0.01 -0.09 -0.04 0.89 0.74 3a4pA1 GLY 1144 H -0.01 0.32 0.25 -0.55 8.43 8.44 3a4pA1 GLY 1144 HA2 0.00 0.12 0.28 -0.51 4.01 3.90 3a4pA1 GLY 1144 HA3 -0.00 0.20 0.46 -0.51 4.01 4.16 3a4pA1 ILE 1145 H -0.01 0.30 0.05 -0.55 8.25 8.04 3a4pA1 ILE 1145 HA -0.02 0.24 1.00 -0.75 4.18 4.65 3a4pA1 ILE 1145 HB -0.01 -0.00 -0.07 -0.04 1.89 1.77 3a4pA1 ILE 1145 HG12 -0.02 0.01 -0.07 -0.04 1.49 1.37 3a4pA1 ILE 1145 HG13 -0.01 -0.06 -0.17 -0.04 1.21 0.94 3a4pA1 ILE 1145 HG23 -0.03 0.01 -0.10 -0.04 0.93 0.77 3a4pA1 ILE 1145 HD13 0.00 0.01 -0.09 -0.04 0.88 0.76 3a4pA1 CYS 1146 H -0.01 0.57 0.23 -0.55 8.50 8.75 3a4pA1 CYS 1146 HA 0.00 0.32 1.06 -0.75 4.58 5.20 3a4pA1 CYS 1146 HB2 -0.00 0.03 -0.08 -0.04 2.97 2.87 3a4pA1 CYS 1146 HB3 0.01 -0.12 0.15 -0.04 2.97 2.97 3a4pA1 LEU 1147 H 0.00 0.30 0.09 -0.55 8.37 8.22 3a4pA1 LEU 1147 HA 0.02 0.11 0.74 -0.75 4.35 4.46 3a4pA1 LEU 1147 HB2 0.00 0.01 0.11 -0.04 1.64 1.72 3a4pA1 LEU 1147 HB3 0.01 0.01 -0.06 -0.04 1.64 1.56 3a4pA1 LEU 1147 HG 0.01 -0.00 -0.18 -0.04 1.64 1.42 3a4pA1 LEU 1147 HD13 0.01 0.01 -0.10 -0.04 0.93 0.80 3a4pA1 LEU 1147 HD23 0.03 0.02 -0.19 -0.04 0.89 0.72 3a4pA1 ARG 1148 H 0.02 0.34 0.08 -0.55 8.46 8.36 3a4pA1 ARG 1148 HA 0.01 0.05 0.79 -0.75 4.34 4.44 3a4pA1 ARG 1148 HB2 0.03 0.41 0.15 -0.04 1.90 2.45 3a4pA1 ARG 1148 HB3 0.02 -0.11 0.06 -0.04 1.80 1.73 3a4pA1 ARG 1148 HG2 0.02 -0.08 -0.25 -0.04 1.67 1.32 3a4pA1 ARG 1148 HG3 0.03 0.08 -0.02 -0.04 1.67 1.72 3a4pA1 ARG 1148 HD2 0.02 0.03 0.06 -0.04 3.22 3.29 3a4pA1 ARG 1148 HD3 0.01 -0.08 0.05 -0.04 3.22 3.16 3a4pA1 SER 1149 H 0.01 0.15 0.11 -0.55 8.46 8.18 3a4pA1 SER 1149 HA 0.01 0.11 0.47 -0.75 4.49 4.32 3a4pA1 SER 1149 HB2 0.00 -0.01 -0.02 -0.04 3.95 3.88 3a4pA1 SER 1149 HB3 0.00 0.01 0.07 -0.04 3.93 3.98 3a4pA1 GLU 1150 H 0.01 0.02 -0.22 -0.55 8.60 7.86 3a4pA1 GLU 1150 HA 0.00 0.13 0.79 -0.75 4.29 4.46 3a4pA1 GLU 1150 HB2 -0.00 -0.03 0.07 -0.04 2.09 2.08 3a4pA1 GLU 1150 HB3 0.00 -0.00 0.16 -0.04 1.99 2.11 3a4pA1 GLU 1150 HG2 -0.01 0.04 -0.15 -0.04 2.34 2.18 3a4pA1 GLU 1150 HG3 -0.01 -0.00 0.01 -0.04 2.34 2.29 3a4pA1 GLY 1151 H 0.01 0.29 -0.08 -0.55 8.43 8.11 3a4pA1 GLY 1151 HA2 0.02 0.00 0.34 -0.51 4.01 3.86 3a4pA1 GLY 1151 HA3 0.02 0.01 0.14 -0.51 4.01 3.67 3a4pA1 SER 1152 H 0.04 0.35 0.38 -0.55 8.46 8.68 3a4pA1 SER 1152 HA 0.05 0.20 0.92 -0.75 4.49 4.91 3a4pA1 SER 1152 HB2 0.07 0.38 0.20 -0.04 3.95 4.56 3a4pA1 SER 1152 HB3 0.07 -0.09 -0.08 -0.04 3.93 3.78 3a4pA1 PRO 1153 HA 0.03 0.29 0.98 -0.51 4.44 5.23 3a4pA1 PRO 1153 HB2 0.04 0.00 -0.05 -0.04 2.28 2.23 3a4pA1 PRO 1153 HB3 0.05 -0.02 0.09 -0.04 2.02 2.09 3a4pA1 PRO 1153 HG2 0.08 -0.01 0.13 -0.04 2.03 2.18 3a4pA1 PRO 1153 HG3 0.10 -0.02 0.07 -0.04 2.03 2.13 3a4pA1 PRO 1153 HD2 0.07 0.18 0.34 -0.04 3.68 4.23 3a4pA1 PRO 1153 HD3 0.06 0.18 0.26 -0.04 3.65 4.11 3a4pA1 LEU 1154 H 0.02 0.47 0.33 -0.55 8.37 8.64 3a4pA1 LEU 1154 HA 0.02 0.35 1.00 -0.75 4.35 4.95 3a4pA1 LEU 1154 HB2 0.01 -0.07 0.05 -0.04 1.64 1.59 3a4pA1 LEU 1154 HB3 0.01 0.05 -0.16 -0.04 1.64 1.50 3a4pA1 LEU 1154 HG 0.05 -0.03 -0.26 -0.04 1.64 1.36 3a4pA1 LEU 1154 HD13 0.04 -0.01 -0.08 -0.04 0.93 0.84 3a4pA1 LEU 1154 HD23 0.09 -0.00 -0.18 -0.04 0.89 0.76 3a4pA1 VAL 1155 H -0.03 0.54 0.31 -0.55 8.24 8.51 3a4pA1 VAL 1155 HA -0.05 0.09 0.81 -0.75 4.13 4.23 3a4pA1 VAL 1155 HB -0.07 -0.05 0.15 -0.04 2.12 2.11 3a4pA1 VAL 1155 HG13 -0.09 -0.01 -0.21 -0.04 0.97 0.62 3a4pA1 VAL 1155 HG23 -0.13 0.04 -0.02 -0.04 0.95 0.80 3a4pA1 VAL 1156 H -0.04 0.72 0.39 -0.55 8.24 8.77 3a4pA1 VAL 1156 HA -0.03 0.21 0.91 -0.75 4.13 4.46 3a4pA1 VAL 1156 HB -0.02 -0.05 0.14 -0.04 2.12 2.15 3a4pA1 VAL 1156 HG13 -0.02 -0.01 -0.20 -0.04 0.97 0.70 3a4pA1 VAL 1156 HG23 -0.02 0.02 -0.26 -0.04 0.95 0.65 3a4pA1 LEU 1157 H -0.05 0.80 0.36 -0.55 8.37 8.93 3a4pA1 LEU 1157 HA -0.06 0.13 0.95 -0.75 4.35 4.62 3a4pA1 LEU 1157 HB2 -0.09 -0.05 0.03 -0.04 1.64 1.49 3a4pA1 LEU 1157 HB3 -0.10 0.10 0.05 -0.04 1.64 1.64 3a4pA1 LEU 1157 HG -0.09 -0.03 -0.33 -0.04 1.64 1.15 3a4pA1 LEU 1157 HD13 -0.13 -0.02 -0.12 -0.04 0.93 0.62 3a4pA1 LEU 1157 HD23 -0.12 0.01 -0.16 -0.04 0.89 0.58 3a4pA1 PRO 1158 HA -0.02 0.08 0.59 -0.51 4.44 4.58 3a4pA1 PRO 1158 HB2 -0.05 0.03 -0.03 -0.04 2.28 2.19 3a4pA1 PRO 1158 HB3 -0.02 0.04 0.09 -0.04 2.02 2.09 3a4pA1 PRO 1158 HG2 -0.06 -0.04 0.04 -0.04 2.03 1.94 3a4pA1 PRO 1158 HG3 -0.03 0.05 0.03 -0.04 2.03 2.04 3a4pA1 PRO 1158 HD2 -0.07 0.06 0.21 -0.04 3.68 3.83 3a4pA1 PRO 1158 HD3 -0.04 0.26 0.20 -0.04 3.65 4.03 3a4pA1 TYR 1159 H 0.04 0.30 0.24 -0.55 8.29 8.32 3a4pA1 TYR 1159 HA -0.22 0.08 0.59 -0.75 4.56 4.26 3a4pA1 TYR 1159 HB2 -0.41 -0.05 -0.35 -0.04 3.06 2.21 3a4pA1 TYR 1159 HB3 -0.23 0.05 -0.01 -0.04 2.98 2.76 3a4pA1 TYR 1159 HD2 -0.28 -0.02 -0.23 -0.04 7.15 6.57 3a4pA1 TYR 1159 HE2 -0.26 -0.00 -0.09 -0.04 6.85 6.46 3a4pA1 MET 1160 H -0.72 0.20 0.06 -0.55 8.47 7.46 3a4pA1 MET 1160 HA -0.28 0.04 0.66 -0.75 4.52 4.18 3a4pA1 MET 1160 HB2 -0.34 0.00 0.12 -0.04 2.15 1.89 3a4pA1 MET 1160 HB3 -0.24 0.01 -0.11 -0.04 2.03 1.65 3a4pA1 MET 1160 HG2 -0.20 0.19 -0.21 -0.04 2.63 2.36 3a4pA1 MET 1160 HG3 -0.17 -0.02 -0.14 -0.04 2.56 2.19 3a4pA1 MET 1160 HE3 -0.10 0.06 -0.31 -0.04 2.10 1.71 3a4pA1 LYS 1161 H -0.26 0.10 0.14 -0.55 8.42 7.84 3a4pA1 LYS 1161 HA -0.17 0.05 0.20 -0.75 4.32 3.64 3a4pA1 LYS 1161 HB2 -0.11 0.00 0.11 -0.04 1.87 1.83 3a4pA1 LYS 1161 HB3 -0.36 -0.12 0.01 -0.04 1.79 1.28 3a4pA1 LYS 1161 HG2 -1.00 0.08 -0.32 -0.04 1.46 0.17 3a4pA1 LYS 1161 HG3 -0.19 0.01 -0.03 -0.04 1.46 1.21 3a4pA1 LYS 1161 HD2 -0.12 -0.02 0.03 -0.04 1.69 1.53 3a4pA1 LYS 1161 HD3 -0.32 -0.02 0.03 -0.04 1.68 1.32 3a4pA1 LYS 1161 HE2 -0.12 0.02 -0.05 -0.04 2.99 2.81 3a4pA1 LYS 1161 HE3 -0.03 -0.01 -0.00 -0.04 2.99 2.90 3a4pA1 HIS 1162 H -0.23 0.35 -0.12 -0.55 8.41 7.87 3a4pA1 HIS 1162 HA 0.08 0.10 0.56 -0.75 4.63 4.63 3a4pA1 HIS 1162 HB2 -0.22 0.09 -0.09 -0.04 3.26 3.00 3a4pA1 HIS 1162 HB3 0.08 -0.02 0.05 -0.04 3.20 3.27 3a4pA1 HIS 1162 HD2 0.27 0.03 -0.06 -0.04 6.97 7.16 3a4pA1 HIS 1162 HE1 -0.46 0.07 0.00 -0.04 7.75 7.32 3a4pA1 GLY 1163 H -0.19 0.48 -0.26 -0.55 8.43 7.92 3a4pA1 GLY 1163 HA2 -0.17 0.01 0.31 -0.51 4.01 3.66 3a4pA1 GLY 1163 HA3 -0.04 0.01 0.35 -0.51 4.01 3.82 3a4pA1 ASP 1164 H -0.04 0.07 0.18 -0.55 8.40 8.06 3a4pA1 ASP 1164 HA -0.06 0.21 0.67 -0.75 4.63 4.69 3a4pA1 ASP 1164 HB2 -0.04 0.19 0.20 -0.04 2.71 3.02 3a4pA1 ASP 1164 HB3 -0.07 -0.01 0.17 -0.04 2.70 2.75 3a4pA1 LEU 1165 H -0.05 0.69 0.25 -0.55 8.37 8.71 3a4pA1 LEU 1165 HA -0.02 0.05 0.43 -0.75 4.35 4.06 3a4pA1 LEU 1165 HB2 -0.11 0.06 -0.03 -0.04 1.64 1.52 3a4pA1 LEU 1165 HB3 -0.00 0.10 0.14 -0.04 1.64 1.83 3a4pA1 LEU 1165 HG 0.03 -0.03 -0.15 -0.04 1.64 1.44 3a4pA1 LEU 1165 HD13 -0.44 -0.00 -0.05 -0.04 0.93 0.39 3a4pA1 LEU 1165 HD23 -0.01 -0.01 -0.09 -0.04 0.89 0.74 3a4pA1 ARG 1166 H 0.05 0.18 -0.41 -0.55 8.46 7.73 3a4pA1 ARG 1166 HA 0.11 0.09 0.37 -0.75 4.34 4.15 3a4pA1 ARG 1166 HB2 0.09 -0.21 -0.11 -0.04 1.90 1.63 3a4pA1 ARG 1166 HB3 0.07 -0.00 -0.03 -0.04 1.80 1.80 3a4pA1 ARG 1166 HG2 0.11 0.11 -0.10 -0.04 1.67 1.74 3a4pA1 ARG 1166 HG3 0.15 -0.03 -0.02 -0.04 1.67 1.73 3a4pA1 ARG 1166 HD2 0.12 -0.13 -0.03 -0.04 3.22 3.13 3a4pA1 ARG 1166 HD3 0.09 0.01 -0.08 -0.04 3.22 3.19 3a4pA1 ASN 1167 H 0.08 0.09 -0.19 -0.55 8.53 7.95 3a4pA1 ASN 1167 HA 0.07 0.09 0.56 -0.75 4.76 4.72 3a4pA1 ASN 1167 HB2 0.07 0.04 0.10 -0.04 2.88 3.05 3a4pA1 ASN 1167 HB3 0.07 0.03 -0.01 -0.04 2.79 2.85 3a4pA1 ASN 1167 HD21 0.03 -0.01 0.02 -0.04 7.03 7.03 3a4pA1 ASN 1167 HD22 0.03 0.01 0.04 -0.04 7.74 7.78 3a4pA1 PHE 1168 H 0.24 0.42 -0.18 -0.55 8.34 8.28 3a4pA1 PHE 1168 HA 0.20 0.02 0.47 -0.75 4.62 4.57 3a4pA1 PHE 1168 HB2 0.05 0.20 -0.00 -0.04 3.15 3.36 3a4pA1 PHE 1168 HB3 0.00 -0.02 0.10 -0.04 3.06 3.11 3a4pA1 PHE 1168 HD2 0.09 0.05 -0.12 -0.04 7.28 7.27 3a4pA1 PHE 1168 HE2 -0.19 -0.04 -0.08 -0.04 7.38 7.03 3a4pA1 PHE 1168 HZ -0.38 -0.04 -0.06 -0.04 7.32 6.79 3a4pA1 ILE 1169 H 0.28 0.46 -0.08 -0.55 8.25 8.36 3a4pA1 ILE 1169 HA 0.10 0.08 0.58 -0.75 4.18 4.18 3a4pA1 ILE 1169 HB 0.12 -0.02 0.06 -0.04 1.89 2.01 3a4pA1 ILE 1169 HG12 0.13 0.19 0.06 -0.04 1.49 1.83 3a4pA1 ILE 1169 HG13 0.08 0.07 -0.53 -0.04 1.21 0.79 3a4pA1 ILE 1169 HG23 0.35 -0.02 0.00 -0.04 0.93 1.23 3a4pA1 ILE 1169 HD13 0.12 -0.05 -0.11 -0.04 0.88 0.80 3a4pA1 ARG 1170 H 0.07 0.29 -0.25 -0.55 8.46 8.02 3a4pA1 ARG 1170 HA 0.02 0.22 0.55 -0.75 4.34 4.39 3a4pA1 ARG 1170 HB2 0.03 -0.07 0.08 -0.04 1.90 1.90 3a4pA1 ARG 1170 HB3 0.03 -0.13 0.06 -0.04 1.80 1.72 3a4pA1 ARG 1170 HG2 0.06 0.13 0.05 -0.04 1.67 1.88 3a4pA1 ARG 1170 HG3 0.07 0.05 -0.02 -0.04 1.67 1.74 3a4pA1 ARG 1170 HD2 0.06 -0.08 0.06 -0.04 3.22 3.21 3a4pA1 ARG 1170 HD3 0.08 0.35 0.12 -0.04 3.22 3.73 3a4pA1 ASN 1171 H -0.06 0.38 -0.34 -0.55 8.53 7.96 3a4pA1 ASN 1171 HA -0.13 -0.10 0.45 -0.75 4.76 4.23 3a4pA1 ASN 1171 HB2 -0.19 0.15 0.19 -0.04 2.88 2.99 3a4pA1 ASN 1171 HB3 -0.71 0.12 0.20 -0.04 2.79 2.36 3a4pA1 ASN 1171 HD21 -0.22 -0.04 -0.00 -0.04 7.03 6.72 3a4pA1 ASN 1171 HD22 -0.29 0.08 0.02 -0.04 7.74 7.51 3a4pA1 GLU 1172 H -0.11 0.08 0.25 -0.55 8.60 8.27 3a4pA1 GLU 1172 HA -0.06 0.27 0.52 -0.75 4.29 4.26 3a4pA1 GLU 1172 HB2 -0.03 -0.03 0.21 -0.04 2.09 2.20 3a4pA1 GLU 1172 HB3 -0.03 0.10 0.15 -0.04 1.99 2.17 3a4pA1 GLU 1172 HG2 -0.05 -0.04 0.03 -0.04 2.34 2.24 3a4pA1 GLU 1172 HG3 -0.02 -0.03 0.06 -0.04 2.34 2.31 3a4pA1 THR 1173 H -0.27 0.02 -0.46 -0.55 8.28 7.03 3a4pA1 THR 1173 HA -0.06 0.11 0.66 -0.75 4.39 4.35 3a4pA1 THR 1173 HB -0.30 0.01 -0.01 -0.04 4.32 3.98 3a4pA1 THR 1173 HG23 -0.00 -0.01 -0.00 -0.04 1.22 1.17 3a4pA1 HIS 1174 H -0.23 0.34 -0.16 -0.55 8.41 7.82 3a4pA1 HIS 1174 HA -0.09 0.07 0.80 -0.75 4.63 4.65 3a4pA1 HIS 1174 HB2 -0.27 0.27 0.08 -0.04 3.26 3.31 3a4pA1 HIS 1174 HB3 -0.28 -0.12 0.01 -0.04 3.20 2.77 3a4pA1 HIS 1174 HD2 -0.10 0.03 -0.23 -0.04 6.97 6.62 3a4pA1 HIS 1174 HE1 -0.33 -0.01 0.04 -0.04 7.75 7.40 3a4pA1 ASN 1175 H 0.04 0.05 0.05 -0.55 8.53 8.13 3a4pA1 ASN 1175 HA 0.03 0.32 0.85 -0.75 4.76 5.21 3a4pA1 ASN 1175 HB2 0.10 -0.07 0.16 -0.04 2.88 3.03 3a4pA1 ASN 1175 HB3 0.14 -0.02 0.11 -0.04 2.79 2.97 3a4pA1 ASN 1175 HD21 -0.01 0.02 -0.07 -0.04 7.03 6.94 3a4pA1 ASN 1175 HD22 0.01 -0.06 -0.00 -0.04 7.74 7.65 3a4pA1 PRO 1176 HA -0.08 0.02 0.42 -0.51 4.44 4.29 3a4pA1 PRO 1176 HB2 -0.08 0.03 -0.00 -0.04 2.28 2.19 3a4pA1 PRO 1176 HB3 0.02 -0.02 0.05 -0.04 2.02 2.03 3a4pA1 PRO 1176 HG2 0.00 0.07 0.01 -0.04 2.03 2.07 3a4pA1 PRO 1176 HG3 0.07 0.06 -0.01 -0.04 2.03 2.11 3a4pA1 PRO 1176 HD2 -0.05 0.21 0.12 -0.04 3.68 3.92 3a4pA1 PRO 1176 HD3 0.00 0.24 -0.28 -0.04 3.65 3.57 3a4pA1 THR 1177 H -0.21 -0.04 0.24 -0.55 8.28 7.72 3a4pA1 THR 1177 HA -0.34 0.34 0.84 -0.75 4.39 4.48 3a4pA1 THR 1177 HB -0.28 -0.22 0.13 -0.04 4.32 3.91 3a4pA1 THR 1177 HG23 -0.67 0.06 -0.18 -0.04 1.22 0.39 3a4pA1 VAL 1178 H -0.19 0.56 0.28 -0.55 8.24 8.34 3a4pA1 VAL 1178 HA -0.22 0.15 0.58 -0.75 4.13 3.89 3a4pA1 VAL 1178 HB -0.31 -0.19 0.21 -0.04 2.12 1.79 3a4pA1 VAL 1178 HG13 -0.73 0.02 -0.00 -0.04 0.97 0.22 3a4pA1 VAL 1178 HG23 -0.12 0.08 0.10 -0.04 0.95 0.97 3a4pA1 LYS 1179 H -0.16 -0.02 -0.02 -0.55 8.42 7.66 3a4pA1 LYS 1179 HA -0.03 0.13 0.48 -0.75 4.32 4.14 3a4pA1 LYS 1179 HB2 -0.06 -0.20 -0.03 -0.04 1.87 1.54 3a4pA1 LYS 1179 HB3 -0.13 -0.06 0.03 -0.04 1.79 1.58 3a4pA1 LYS 1179 HG2 -0.03 0.00 -0.33 -0.04 1.46 1.06 3a4pA1 LYS 1179 HG3 -0.41 0.23 -0.05 -0.04 1.46 1.20 3a4pA1 LYS 1179 HD2 -0.17 -0.06 -0.26 -0.04 1.69 1.16 3a4pA1 LYS 1179 HD3 -0.12 -0.04 -0.18 -0.04 1.68 1.30 3a4pA1 LYS 1179 HE2 -0.04 -0.04 -0.10 -0.04 2.99 2.78 3a4pA1 LYS 1179 HE3 -0.35 0.13 -0.04 -0.04 2.99 2.68 3a4pA1 ASP 1180 H -0.19 0.01 -0.15 -0.55 8.40 7.53 3a4pA1 ASP 1180 HA -0.28 0.08 0.48 -0.75 4.63 4.15 3a4pA1 ASP 1180 HB2 -0.29 0.09 0.13 -0.04 2.71 2.60 3a4pA1 ASP 1180 HB3 -0.60 0.07 0.00 -0.04 2.70 2.13 3a4pA1 LEU 1181 H -0.22 0.50 -0.12 -0.55 8.37 7.98 3a4pA1 LEU 1181 HA -0.16 0.04 0.42 -0.75 4.35 3.89 3a4pA1 LEU 1181 HB2 -0.11 0.06 0.07 -0.04 1.64 1.61 3a4pA1 LEU 1181 HB3 -0.02 -0.05 -0.07 -0.04 1.64 1.45 3a4pA1 LEU 1181 HG -0.12 0.00 0.00 -0.04 1.64 1.48 3a4pA1 LEU 1181 HD13 -0.10 0.05 -0.11 -0.04 0.93 0.73 3a4pA1 LEU 1181 HD23 0.12 0.01 -0.00 -0.04 0.89 0.98 3a4pA1 ILE 1182 H -0.08 0.59 -0.05 -0.55 8.25 8.16 3a4pA1 ILE 1182 HA 0.02 0.03 0.53 -0.75 4.18 4.00 3a4pA1 ILE 1182 HB 0.17 0.09 0.09 -0.04 1.89 2.20 3a4pA1 ILE 1182 HG12 -0.06 -0.04 0.03 -0.04 1.49 1.38 3a4pA1 ILE 1182 HG13 -0.14 0.27 0.10 -0.04 1.21 1.40 3a4pA1 ILE 1182 HG23 0.14 -0.02 -0.05 -0.04 0.93 0.97 3a4pA1 ILE 1182 HD13 -0.21 -0.02 -0.08 -0.04 0.88 0.52 3a4pA1 GLY 1183 H 0.05 0.57 -0.12 -0.55 8.43 8.38 3a4pA1 GLY 1183 HA2 -0.58 -0.01 0.49 -0.51 4.01 3.40 3a4pA1 GLY 1183 HA3 -0.16 0.11 0.35 -0.51 4.01 3.80 3a4pA1 PHE 1184 H -0.25 0.61 -0.13 -0.55 8.34 8.01 3a4pA1 PHE 1184 HA -0.02 0.02 0.43 -0.75 4.62 4.29 3a4pA1 PHE 1184 HB2 0.01 0.16 0.14 -0.04 3.15 3.42 3a4pA1 PHE 1184 HB3 0.02 -0.08 -0.02 -0.04 3.06 2.94 3a4pA1 PHE 1184 HD2 0.01 -0.03 -0.04 -0.04 7.28 7.18 3a4pA1 PHE 1184 HE2 0.06 0.04 -0.06 -0.04 7.38 7.38 3a4pA1 PHE 1184 HZ -0.20 -0.01 -0.06 -0.04 7.32 7.00 3a4pA1 GLY 1185 H 0.12 0.46 -0.18 -0.55 8.43 8.27 3a4pA1 GLY 1185 HA2 0.17 -0.04 0.34 -0.51 4.01 3.98 3a4pA1 GLY 1185 HA3 0.11 0.06 0.33 -0.51 4.01 3.99 3a4pA1 LEU 1186 H 0.03 0.51 -0.38 -0.55 8.37 7.99 3a4pA1 LEU 1186 HA 0.09 -0.03 0.27 -0.75 4.35 3.92 3a4pA1 LEU 1186 HB2 -0.09 0.01 0.02 -0.04 1.64 1.54 3a4pA1 LEU 1186 HB3 -0.23 0.16 0.22 -0.04 1.64 1.75 3a4pA1 LEU 1186 HG -0.10 -0.02 -0.20 -0.04 1.64 1.28 3a4pA1 LEU 1186 HD13 0.00 -0.04 0.02 -0.04 0.93 0.87 3a4pA1 LEU 1186 HD23 -0.32 0.00 -0.03 -0.04 0.89 0.49 3a4pA1 GLN 1187 H 0.02 0.66 0.02 -0.55 8.47 8.63 3a4pA1 GLN 1187 HA 0.02 -0.03 0.49 -0.75 4.36 4.09 3a4pA1 GLN 1187 HB2 0.10 0.14 0.20 -0.04 2.15 2.55 3a4pA1 GLN 1187 HB3 0.05 -0.00 0.11 -0.04 2.02 2.13 3a4pA1 GLN 1187 HG2 -0.00 -0.07 0.07 -0.04 2.40 2.36 3a4pA1 GLN 1187 HG3 0.00 0.23 0.10 -0.04 2.39 2.69 3a4pA1 GLN 1187 HE21 0.20 0.38 0.13 -0.04 6.97 7.64 3a4pA1 GLN 1187 HE22 0.13 -0.03 -0.07 -0.04 7.69 7.69 3a4pA1 VAL 1188 H 0.14 0.52 -0.23 -0.55 8.24 8.12 3a4pA1 VAL 1188 HA 0.06 0.06 0.62 -0.75 4.13 4.12 3a4pA1 VAL 1188 HB 0.39 0.13 0.11 -0.04 2.12 2.71 3a4pA1 VAL 1188 HG13 0.22 -0.03 -0.14 -0.04 0.97 0.98 3a4pA1 VAL 1188 HG23 0.12 0.06 -0.04 -0.04 0.95 1.05 3a4pA1 ALA 1189 H 0.20 0.62 -0.00 -0.55 8.40 8.67 3a4pA1 ALA 1189 HA -0.34 -0.07 0.46 -0.75 4.34 3.63 3a4pA1 ALA 1189 HB3 -0.06 0.05 0.06 -0.04 1.41 1.41 3a4pA1 LYS 1190 H -0.01 0.52 -0.23 -0.55 8.42 8.14 3a4pA1 LYS 1190 HA -0.04 -0.00 0.58 -0.75 4.32 4.10 3a4pA1 LYS 1190 HB2 0.05 0.16 0.14 -0.04 1.87 2.18 3a4pA1 LYS 1190 HB3 0.13 -0.05 -0.03 -0.04 1.79 1.80 3a4pA1 LYS 1190 HG2 0.03 -0.06 0.00 -0.04 1.46 1.39 3a4pA1 LYS 1190 HG3 0.01 0.11 -0.00 -0.04 1.46 1.54 3a4pA1 LYS 1190 HD2 0.01 0.03 -0.04 -0.04 1.69 1.64 3a4pA1 LYS 1190 HD3 0.05 -0.03 -0.02 -0.04 1.68 1.64 3a4pA1 LYS 1190 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.89 3a4pA1 LYS 1190 HE3 -0.03 0.01 -0.07 -0.04 2.99 2.86 3a4pA1 GLY 1191 H -0.04 0.57 0.02 -0.55 8.43 8.43 3a4pA1 GLY 1191 HA2 -0.37 -0.04 0.48 -0.51 4.01 3.57 3a4pA1 GLY 1191 HA3 -0.10 0.20 0.33 -0.51 4.01 3.93 3a4pA1 MET 1192 H -0.29 0.74 -0.08 -0.55 8.47 8.29 3a4pA1 MET 1192 HA -0.37 0.01 0.34 -0.75 4.52 3.75 3a4pA1 MET 1192 HB2 -1.21 0.10 0.09 -0.04 2.15 1.10 3a4pA1 MET 1192 HB3 -2.04 -0.10 -0.01 -0.04 2.03 -0.16 3a4pA1 MET 1192 HG2 -0.24 0.20 -0.01 -0.04 2.63 2.54 3a4pA1 MET 1192 HG3 -0.33 -0.03 -0.05 -0.04 2.56 2.11 3a4pA1 MET 1192 HE3 -0.10 -0.04 0.04 -0.04 2.10 1.95 3a4pA1 LYS 1193 H -0.35 0.58 -0.12 -0.55 8.42 7.97 3a4pA1 LYS 1193 HA -0.06 -0.12 0.53 -0.75 4.32 3.91 3a4pA1 LYS 1193 HB2 -0.03 0.09 0.06 -0.04 1.87 1.95 3a4pA1 LYS 1193 HB3 -0.07 0.19 0.16 -0.04 1.79 2.02 3a4pA1 LYS 1193 HG2 -0.00 0.06 -0.21 -0.04 1.46 1.27 3a4pA1 LYS 1193 HG3 0.02 -0.17 -0.03 -0.04 1.46 1.25 3a4pA1 LYS 1193 HD2 0.03 -0.07 -0.09 -0.04 1.69 1.52 3a4pA1 LYS 1193 HD3 0.02 0.06 -0.03 -0.04 1.68 1.69 3a4pA1 LYS 1193 HE2 0.03 0.06 -0.04 -0.04 2.99 2.99 3a4pA1 LYS 1193 HE3 0.02 -0.07 -0.01 -0.04 2.99 2.89 3a4pA1 PHE 1194 H -0.16 0.58 -0.23 -0.55 8.34 7.98 3a4pA1 PHE 1194 HA -0.21 0.01 0.44 -0.75 4.62 4.11 3a4pA1 PHE 1194 HB2 -0.69 -0.02 0.11 -0.04 3.15 2.50 3a4pA1 PHE 1194 HB3 -0.64 0.19 0.19 -0.04 3.06 2.76 3a4pA1 PHE 1194 HD2 -0.25 -0.02 -0.08 -0.04 7.28 6.89 3a4pA1 PHE 1194 HE2 -0.18 -0.02 -0.07 -0.04 7.38 7.07 3a4pA1 PHE 1194 HZ -0.02 0.16 0.04 -0.04 7.32 7.46 3a4pA1 LEU 1195 H -0.25 0.54 -0.06 -0.55 8.37 8.05 3a4pA1 LEU 1195 HA -0.70 0.06 0.38 -0.75 4.35 3.34 3a4pA1 LEU 1195 HB2 -0.19 -0.01 0.16 -0.04 1.64 1.56 3a4pA1 LEU 1195 HB3 0.01 -0.02 -0.05 -0.04 1.64 1.53 3a4pA1 LEU 1195 HG -0.23 0.15 -0.01 -0.04 1.64 1.51 3a4pA1 LEU 1195 HD13 -0.16 -0.02 -0.12 -0.04 0.93 0.58 3a4pA1 LEU 1195 HD23 -1.01 0.01 -0.08 -0.04 0.89 -0.24 3a4pA1 ALA 1196 H -0.20 0.87 0.06 -0.55 8.40 8.59 3a4pA1 ALA 1196 HA -0.01 0.03 0.44 -0.75 4.34 4.04 3a4pA1 ALA 1196 HB3 0.06 -0.02 0.16 -0.04 1.41 1.57 3a4pA1 SER 1197 H -0.20 0.47 -0.38 -0.55 8.46 7.81 3a4pA1 SER 1197 HA -0.07 -0.02 0.45 -0.75 4.49 4.10 3a4pA1 SER 1197 HB2 -0.08 -0.08 0.13 -0.04 3.95 3.87 3a4pA1 SER 1197 HB3 -0.09 0.02 0.15 -0.04 3.93 3.97 3a4pA1 LYS 1198 H -0.37 0.40 -0.23 -0.55 8.42 7.66 3a4pA1 LYS 1198 HA -0.13 0.09 0.74 -0.75 4.32 4.27 3a4pA1 LYS 1198 HB2 -0.41 0.04 0.07 -0.04 1.87 1.54 3a4pA1 LYS 1198 HB3 -0.08 -0.06 0.14 -0.04 1.79 1.75 3a4pA1 LYS 1198 HG2 -0.98 0.26 0.08 -0.04 1.46 0.78 3a4pA1 LYS 1198 HG3 -0.95 -0.03 -0.00 -0.04 1.46 0.44 3a4pA1 LYS 1198 HD2 -0.14 -0.03 0.05 -0.04 1.69 1.52 3a4pA1 LYS 1198 HD3 -0.35 -0.03 -0.07 -0.04 1.68 1.19 3a4pA1 LYS 1198 HE2 -0.33 0.00 0.02 -0.04 2.99 2.64 3a4pA1 LYS 1198 HE3 -0.01 0.04 0.01 -0.04 2.99 3.00 3a4pA1 LYS 1199 H -0.07 0.44 -0.49 -0.55 8.42 7.75 3a4pA1 LYS 1199 HA 0.01 -0.00 0.32 -0.75 4.32 3.88 3a4pA1 LYS 1199 HB2 0.03 0.25 -0.27 -0.04 1.87 1.84 3a4pA1 LYS 1199 HB3 0.03 -0.11 0.19 -0.04 1.79 1.86 3a4pA1 LYS 1199 HG2 -0.00 0.07 -0.17 -0.04 1.46 1.31 3a4pA1 LYS 1199 HG3 0.01 -0.07 -0.02 -0.04 1.46 1.34 3a4pA1 LYS 1199 HD2 0.01 -0.10 0.06 -0.04 1.69 1.61 3a4pA1 LYS 1199 HD3 -0.01 0.22 0.09 -0.04 1.68 1.95 3a4pA1 LYS 1199 HE2 0.00 -0.03 0.04 -0.04 2.99 2.95 3a4pA1 LYS 1199 HE3 -0.00 0.04 0.02 -0.04 2.99 3.00 3a4pA1 PHE 1200 H 0.05 0.47 -0.20 -0.55 8.34 8.10 3a4pA1 PHE 1200 HA 0.01 0.11 0.71 -0.75 4.62 4.70 3a4pA1 PHE 1200 HB2 0.08 0.09 -0.13 -0.04 3.15 3.15 3a4pA1 PHE 1200 HB3 -0.24 0.06 -0.03 -0.04 3.06 2.81 3a4pA1 PHE 1200 HD2 -0.01 -0.03 -0.21 -0.04 7.28 6.98 3a4pA1 PHE 1200 HE2 -0.06 -0.05 -0.13 -0.04 7.38 7.09 3a4pA1 PHE 1200 HZ 0.02 -0.08 -0.05 -0.04 7.32 7.17 3a4pA1 VAL 1201 H -0.52 0.27 0.07 -0.55 8.24 7.50 3a4pA1 VAL 1201 HA -0.07 0.05 0.72 -0.75 4.13 4.07 3a4pA1 VAL 1201 HB -0.15 0.10 -0.02 -0.04 2.12 2.01 3a4pA1 VAL 1201 HG13 0.08 -0.04 -0.43 -0.04 0.97 0.54 3a4pA1 VAL 1201 HG23 -0.02 0.04 -0.15 -0.04 0.95 0.78 3a4pA1 HIS 1202 H 0.08 0.10 0.04 -0.55 8.41 8.09 3a4pA1 HIS 1202 HA -0.03 0.16 0.34 -0.75 4.63 4.35 3a4pA1 HIS 1202 HB2 0.12 0.05 0.04 -0.04 3.26 3.43 3a4pA1 HIS 1202 HB3 0.11 -0.14 0.04 -0.04 3.20 3.18 3a4pA1 HIS 1202 HD2 0.22 -0.02 -0.12 -0.04 6.97 7.00 3a4pA1 HIS 1202 HE1 0.14 0.17 -0.06 -0.04 7.75 7.95 3a4pA1 ARG 1203 H 0.16 0.00 -0.08 -0.55 8.46 8.00 3a4pA1 ARG 1203 HA 0.07 -0.07 0.22 -0.75 4.34 3.81 3a4pA1 ARG 1203 HB2 -0.24 0.27 0.05 -0.04 1.90 1.94 3a4pA1 ARG 1203 HB3 -0.79 -0.01 0.04 -0.04 1.80 1.00 3a4pA1 ARG 1203 HG2 -0.44 -0.09 -0.13 -0.04 1.67 0.97 3a4pA1 ARG 1203 HG3 -0.18 -0.12 -0.58 -0.04 1.67 0.75 3a4pA1 ARG 1203 HD2 -0.23 0.10 -0.10 -0.04 3.22 2.95 3a4pA1 ARG 1203 HD3 -0.30 -0.02 -0.06 -0.04 3.22 2.80 3a4pA1 ASP 1204 H 0.49 0.08 -0.85 -0.55 8.40 7.58 3a4pA1 ASP 1204 HA 0.12 0.18 0.68 -0.75 4.63 4.85 3a4pA1 ASP 1204 HB2 0.04 0.03 -0.17 -0.04 2.71 2.57 3a4pA1 ASP 1204 HB3 0.17 0.09 0.13 -0.04 2.70 3.05 3a4pA1 LEU 1205 H 0.15 0.06 -0.08 -0.55 8.37 7.95 3a4pA1 LEU 1205 HA -0.23 0.14 0.52 -0.75 4.35 4.03 3a4pA1 LEU 1205 HB2 -0.10 -0.09 0.03 -0.04 1.64 1.44 3a4pA1 LEU 1205 HB3 0.20 0.00 0.05 -0.04 1.64 1.85 3a4pA1 LEU 1205 HG 0.18 0.02 -0.25 -0.04 1.64 1.55 3a4pA1 LEU 1205 HD13 -0.08 0.01 -0.03 -0.04 0.93 0.78 3a4pA1 LEU 1205 HD23 0.31 0.00 -0.05 -0.04 0.89 1.12 3a4pA1 ALA 1206 H -0.03 0.31 0.12 -0.55 8.40 8.26 3a4pA1 ALA 1206 HA 0.06 0.11 0.52 -0.75 4.34 4.28 3a4pA1 ALA 1206 HB3 -0.68 0.05 -0.14 -0.04 1.41 0.61 3a4pA1 ALA 1207 H 0.23 0.26 0.12 -0.55 8.40 8.46 3a4pA1 ALA 1207 HA 0.08 0.11 0.40 -0.75 4.34 4.18 3a4pA1 ALA 1207 HB3 0.15 0.05 0.02 -0.04 1.41 1.59 3a4pA1 ARG 1208 H -0.00 0.15 -0.18 -0.55 8.46 7.87 3a4pA1 ARG 1208 HA 0.01 -0.06 0.38 -0.75 4.34 3.91 3a4pA1 ARG 1208 HB2 -0.01 0.02 0.08 -0.04 1.90 1.95 3a4pA1 ARG 1208 HB3 -0.02 0.02 0.07 -0.04 1.80 1.83 3a4pA1 ARG 1208 HG2 -0.14 -0.03 -0.17 -0.04 1.67 1.29 3a4pA1 ARG 1208 HG3 -0.04 0.02 -0.28 -0.04 1.67 1.33 3a4pA1 ARG 1208 HD2 -0.08 -0.07 -0.00 -0.04 3.22 3.03 3a4pA1 ARG 1208 HD3 -0.22 0.02 -0.02 -0.04 3.22 2.96 3a4pA1 ASN 1209 H -0.04 0.34 -0.55 -0.55 8.53 7.74 3a4pA1 ASN 1209 HA -0.00 0.15 0.78 -0.75 4.76 4.93 3a4pA1 ASN 1209 HB2 -0.01 0.03 0.13 -0.04 2.88 2.99 3a4pA1 ASN 1209 HB3 0.12 0.04 0.13 -0.04 2.79 3.03 3a4pA1 ASN 1209 HD21 0.00 -0.07 0.06 -0.04 7.03 6.98 3a4pA1 ASN 1209 HD22 0.03 0.59 0.18 -0.04 7.74 8.50 3a4pA1 CYS 1210 H -0.01 0.43 -0.20 -0.55 8.50 8.18 3a4pA1 CYS 1210 HA 0.01 0.21 0.96 -0.75 4.58 5.01 3a4pA1 CYS 1210 HB2 0.00 0.04 0.18 -0.04 2.97 3.15 3a4pA1 CYS 1210 HB3 -0.02 0.03 -0.05 -0.04 2.97 2.89 3a4pA1 MET 1211 H -0.05 0.76 0.26 -0.55 8.47 8.89 3a4pA1 MET 1211 HA -0.11 0.22 0.88 -0.75 4.52 4.76 3a4pA1 MET 1211 HB2 -0.10 0.00 -0.07 -0.04 2.15 1.94 3a4pA1 MET 1211 HB3 -0.15 -0.04 -0.05 -0.04 2.03 1.74 3a4pA1 MET 1211 HG2 -0.09 -0.02 -0.34 -0.04 2.63 2.15 3a4pA1 MET 1211 HG3 -0.14 0.01 -0.14 -0.04 2.56 2.25 3a4pA1 MET 1211 HE3 -0.21 0.01 -0.07 -0.04 2.10 1.78 3a4pA1 LEU 1212 H -0.15 0.38 0.02 -0.55 8.37 8.07 3a4pA1 LEU 1212 HA -0.19 0.36 0.88 -0.75 4.35 4.64 3a4pA1 LEU 1212 HB2 -0.34 -0.05 -0.37 -0.04 1.64 0.84 3a4pA1 LEU 1212 HB3 -0.26 0.08 -0.10 -0.04 1.64 1.32 3a4pA1 LEU 1212 HG -0.28 -0.00 -0.20 -0.04 1.64 1.12 3a4pA1 LEU 1212 HD13 -0.49 0.02 -0.34 -0.04 0.93 0.08 3a4pA1 LEU 1212 HD23 -1.25 -0.00 -0.12 -0.04 0.89 -0.53 3a4pA1 ASP 1213 H -0.14 0.56 0.13 -0.55 8.40 8.40 3a4pA1 ASP 1213 HA -0.19 0.07 0.80 -0.75 4.63 4.55 3a4pA1 ASP 1213 HB2 -0.13 -0.04 0.23 -0.04 2.71 2.74 3a4pA1 ASP 1213 HB3 -0.12 0.12 0.00 -0.04 2.70 2.66 3a4pA1 GLU 1214 H -0.16 0.19 0.21 -0.55 8.60 8.29 3a4pA1 GLU 1214 HA -0.29 0.15 0.47 -0.75 4.29 3.86 3a4pA1 GLU 1214 HB2 -0.12 0.07 0.14 -0.04 2.09 2.14 3a4pA1 GLU 1214 HB3 -0.12 -0.02 0.19 -0.04 1.99 2.00 3a4pA1 GLU 1214 HG2 -0.09 0.01 -0.10 -0.04 2.34 2.12 3a4pA1 GLU 1214 HG3 -0.05 0.05 -0.00 -0.04 2.34 2.29 3a4pA1 LYS 1215 H -0.15 0.01 -0.27 -0.55 8.42 7.45 3a4pA1 LYS 1215 HA -0.10 0.22 0.61 -0.75 4.32 4.29 3a4pA1 LYS 1215 HB2 -0.04 -0.05 -0.02 -0.04 1.87 1.73 3a4pA1 LYS 1215 HB3 0.00 0.06 0.12 -0.04 1.79 1.93 3a4pA1 LYS 1215 HG2 -0.04 0.06 -0.08 -0.04 1.46 1.36 3a4pA1 LYS 1215 HG3 -0.06 -0.09 -0.00 -0.04 1.46 1.26 3a4pA1 LYS 1215 HD2 -0.02 0.02 -0.01 -0.04 1.69 1.64 3a4pA1 LYS 1215 HD3 -0.03 0.01 -0.00 -0.04 1.68 1.61 3a4pA1 LYS 1215 HE2 -0.00 0.00 -0.00 -0.04 2.99 2.95 3a4pA1 LYS 1215 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 3a4pA1 PHE 1216 H -0.58 0.42 -0.57 -0.55 8.34 7.05 3a4pA1 PHE 1216 HA -0.12 0.09 0.13 -0.75 4.62 3.97 3a4pA1 PHE 1216 HB2 0.05 0.11 0.03 -0.04 3.15 3.31 3a4pA1 PHE 1216 HB3 0.10 -0.04 0.11 -0.04 3.06 3.20 3a4pA1 PHE 1216 HD2 -0.23 0.00 -0.17 -0.04 7.28 6.84 3a4pA1 PHE 1216 HE2 -0.33 -0.00 -0.05 -0.04 7.38 6.95 3a4pA1 PHE 1216 HZ -0.09 -0.01 -0.04 -0.04 7.32 7.14 3a4pA1 THR 1217 H -0.05 -0.12 -0.40 -0.55 8.28 7.16 3a4pA1 THR 1217 HA 0.03 0.15 0.76 -0.75 4.39 4.57 3a4pA1 THR 1217 HB -0.05 -0.13 0.03 -0.04 4.32 4.13 3a4pA1 THR 1217 HG23 -0.03 0.03 -0.09 -0.04 1.22 1.09 3a4pA1 VAL 1218 H 0.01 0.15 0.13 -0.55 8.24 7.97 3a4pA1 VAL 1218 HA -0.12 0.35 0.94 -0.75 4.13 4.55 3a4pA1 VAL 1218 HB 0.01 -0.06 0.05 -0.04 2.12 2.08 3a4pA1 VAL 1218 HG13 -0.06 0.00 -0.15 -0.04 0.97 0.72 3a4pA1 VAL 1218 HG23 -0.13 0.01 -0.01 -0.04 0.95 0.78 3a4pA1 LYS 1219 H -0.06 0.64 0.15 -0.55 8.42 8.60 3a4pA1 LYS 1219 HA 0.02 0.24 0.61 -0.75 4.32 4.44 3a4pA1 LYS 1219 HB2 -0.03 -0.14 -0.06 -0.04 1.87 1.59 3a4pA1 LYS 1219 HB3 0.02 0.04 -0.45 -0.04 1.79 1.36 3a4pA1 LYS 1219 HG2 -0.04 -0.03 -0.68 -0.04 1.46 0.66 3a4pA1 LYS 1219 HG3 -0.07 -0.10 -0.26 -0.04 1.46 0.99 3a4pA1 LYS 1219 HD2 -0.02 -0.07 -0.22 -0.04 1.69 1.34 3a4pA1 LYS 1219 HD3 -0.00 0.19 -0.37 -0.04 1.68 1.45 3a4pA1 LYS 1219 HE2 -0.05 -0.10 -0.19 -0.04 2.99 2.60 3a4pA1 LYS 1219 HE3 -0.05 -0.10 -0.11 -0.04 2.99 2.69 3a4pA1 VAL 1220 H 0.07 0.91 0.30 -0.55 8.24 8.97 3a4pA1 VAL 1220 HA 0.09 0.02 0.72 -0.75 4.13 4.20 3a4pA1 VAL 1220 HB 0.10 0.02 0.24 -0.04 2.12 2.44 3a4pA1 VAL 1220 HG13 0.23 -0.01 -0.09 -0.04 0.97 1.05 3a4pA1 VAL 1220 HG23 0.01 0.00 0.11 -0.04 0.95 1.03 3a4pA1 ALA 1221 H 0.20 0.45 0.37 -0.55 8.40 8.87 3a4pA1 ALA 1221 HA 0.00 0.14 0.87 -0.75 4.34 4.60 3a4pA1 ALA 1221 HB3 -0.06 -0.00 -0.06 -0.04 1.41 1.25 3a4pA1 ASP 1222 H -0.18 0.11 0.07 -0.55 8.40 7.85 3a4pA1 ASP 1222 HA 0.02 0.08 0.12 -0.75 4.63 4.09 3a4pA1 ASP 1222 HB2 0.11 -0.05 -0.04 -0.04 2.71 2.69 3a4pA1 ASP 1222 HB3 0.27 0.21 0.05 -0.04 2.70 3.19 3a4pA1 PHE 1223 H -0.56 0.19 -0.08 -0.55 8.34 7.33 3a4pA1 PHE 1223 HA -0.01 0.23 0.78 -0.75 4.62 4.86 3a4pA1 PHE 1223 HB2 0.30 -0.04 0.00 -0.04 3.15 3.37 3a4pA1 PHE 1223 HB3 -0.19 0.11 -0.25 -0.04 3.06 2.69 3a4pA1 PHE 1223 HD2 0.05 0.05 -0.44 -0.04 7.28 6.89 3a4pA1 PHE 1223 HE2 0.05 0.14 -0.08 -0.04 7.38 7.45 3a4pA1 PHE 1223 HZ 0.07 0.38 0.04 -0.04 7.32 7.77 3a4pA1 GLY 1224 H 0.32 0.20 0.11 -0.55 8.43 8.51 3a4pA1 GLY 1224 HA2 0.14 0.07 0.32 -0.51 4.01 4.03 3a4pA1 GLY 1224 HA3 0.10 0.09 0.51 -0.51 4.01 4.20 3a4pA1 LEU 1225 H -0.08 0.21 0.13 -0.55 8.37 8.08 3a4pA1 LEU 1225 HA -0.28 0.11 0.39 -0.75 4.35 3.82 3a4pA1 LEU 1225 HB2 -0.16 0.04 -0.01 -0.04 1.64 1.48 3a4pA1 LEU 1225 HB3 -0.31 0.03 0.08 -0.04 1.64 1.40 3a4pA1 LEU 1225 HG -0.09 -0.13 -0.04 -0.04 1.64 1.33 3a4pA1 LEU 1225 HD13 -0.07 0.01 -0.13 -0.04 0.93 0.70 3a4pA1 LEU 1225 HD23 -0.32 0.02 0.04 -0.04 0.89 0.59 3a4pA1 ALA 1226 H -0.13 0.22 -0.51 -0.55 8.40 7.43 3a4pA1 ALA 1226 HA -0.04 0.16 0.45 -0.75 4.34 4.15 3a4pA1 ALA 1226 HB3 -0.19 0.01 -0.05 -0.04 1.41 1.15 3a4pA1 ARG 1227 H -0.03 0.08 -0.68 -0.55 8.46 7.28 3a4pA1 ARG 1227 HA 0.06 0.07 0.26 -0.75 4.34 3.98 3a4pA1 ARG 1227 HB2 0.04 -0.07 -0.14 -0.04 1.90 1.69 3a4pA1 ARG 1227 HB3 0.01 0.03 -0.03 -0.04 1.80 1.78 3a4pA1 ARG 1227 HG2 0.05 -0.05 -0.07 -0.04 1.67 1.56 3a4pA1 ARG 1227 HG3 0.06 0.02 -0.24 -0.04 1.67 1.46 3a4pA1 ARG 1227 HD2 0.05 0.01 0.03 -0.04 3.22 3.26 3a4pA1 ARG 1227 HD3 0.04 -0.07 0.04 -0.04 3.22 3.18 3a4pA1 ASP 1228 H 0.05 0.27 0.22 -0.55 8.40 8.39 3a4pA1 ASP 1228 HA -0.04 0.06 0.19 -0.75 4.63 4.08 3a4pA1 ASP 1228 HB2 -0.23 0.17 -0.31 -0.04 2.71 2.30 3a4pA1 ASP 1228 HB3 -1.59 0.01 -0.13 -0.04 2.70 0.95 3a4pA1 MET 1229 H -0.27 0.11 0.15 -0.55 8.47 7.91 3a4pA1 MET 1229 HA -0.14 0.15 0.88 -0.75 4.52 4.65 3a4pA1 MET 1229 HB2 -0.01 0.01 0.07 -0.04 2.15 2.18 3a4pA1 MET 1229 HB3 -0.10 0.02 0.11 -0.04 2.03 2.02 3a4pA1 MET 1229 HG2 -0.01 0.09 -0.05 -0.04 2.63 2.61 3a4pA1 MET 1229 HG3 -0.06 -0.08 -0.02 -0.04 2.56 2.36 3a4pA1 MET 1229 HE3 -0.01 0.03 -0.02 -0.04 2.10 2.06 3a4pA1 TYR 1230 H 0.00 0.07 0.07 -0.55 8.29 7.89 3a4pA1 TYR 1230 HA -0.11 0.33 0.67 -0.75 4.56 4.70 3a4pA1 TYR 1230 HB2 -0.06 -0.04 0.05 -0.04 3.06 2.96 3a4pA1 TYR 1230 HB3 -0.07 0.00 0.01 -0.04 2.98 2.89 3a4pA1 TYR 1230 HD2 -0.06 0.11 -0.17 -0.04 7.15 6.99 3a4pA1 TYR 1230 HE2 -0.05 0.04 -0.16 -0.04 6.85 6.64 3a4pA1 ASP 1231 H 0.02 -0.05 0.07 -0.55 8.40 7.89 3a4pA1 ASP 1231 HA 0.02 0.00 0.42 -0.75 4.63 4.32 3a4pA1 ASP 1231 HB2 -0.02 -0.02 0.07 -0.04 2.71 2.70 3a4pA1 ASP 1231 HB3 0.01 0.03 -0.10 -0.04 2.70 2.59 3a4pA1 LYS 1232 H 0.02 0.09 0.09 -0.55 8.42 8.06 3a4pA1 LYS 1232 HA -0.01 0.15 0.32 -0.75 4.32 4.04 3a4pA1 LYS 1232 HB2 0.02 0.02 0.08 -0.04 1.87 1.94 3a4pA1 LYS 1232 HB3 0.02 0.02 0.11 -0.04 1.79 1.89 3a4pA1 LYS 1232 HG2 0.04 0.01 0.03 -0.04 1.46 1.50 3a4pA1 LYS 1232 HG3 0.03 0.01 0.04 -0.04 1.46 1.50 3a4pA1 LYS 1232 HD2 0.04 0.02 0.05 -0.04 1.69 1.76 3a4pA1 LYS 1232 HD3 0.04 -0.11 0.09 -0.04 1.68 1.66 3a4pA1 LYS 1232 HE2 0.06 0.00 0.02 -0.04 2.99 3.03 3a4pA1 LYS 1232 HE3 0.05 0.01 0.02 -0.04 2.99 3.02 3a4pA1 ALA 1243 HA 0.03 -0.00 0.50 -0.75 4.34 4.11 3a4pA1 ALA 1243 HB3 0.09 -0.02 0.13 -0.04 1.41 1.57 3a4pA1 LYS 1244 H 0.02 0.08 0.08 -0.55 8.42 8.04 3a4pA1 LYS 1244 HA 0.03 0.10 0.38 -0.75 4.32 4.07 3a4pA1 LYS 1244 HB2 -0.04 0.01 0.08 -0.04 1.87 1.87 3a4pA1 LYS 1244 HB3 -0.06 -0.00 0.08 -0.04 1.79 1.76 3a4pA1 LYS 1244 HG2 0.01 -0.04 0.11 -0.04 1.46 1.50 3a4pA1 LYS 1244 HG3 -0.01 0.02 -0.02 -0.04 1.46 1.40 3a4pA1 LEU 1245 H -0.01 0.10 -0.32 -0.55 8.37 7.59 3a4pA1 LEU 1245 HA 0.03 0.22 0.80 -0.75 4.35 4.64 3a4pA1 LEU 1245 HB2 -0.01 -0.02 0.03 -0.04 1.64 1.60 3a4pA1 LEU 1245 HB3 0.06 0.02 -0.10 -0.04 1.64 1.58 3a4pA1 LEU 1245 HG 0.03 -0.07 -0.16 -0.04 1.64 1.40 3a4pA1 LEU 1245 HD13 0.03 0.00 -0.04 -0.04 0.93 0.88 3a4pA1 LEU 1245 HD23 0.12 0.02 -0.04 -0.04 0.89 0.94 3a4pA1 PRO 1246 HA 0.12 0.12 0.45 -0.51 4.44 4.62 3a4pA1 PRO 1246 HB2 0.05 -0.05 0.11 -0.04 2.28 2.35 3a4pA1 PRO 1246 HB3 -0.05 0.06 0.06 -0.04 2.02 2.05 3a4pA1 PRO 1246 HG2 0.15 -0.02 0.08 -0.04 2.03 2.20 3a4pA1 PRO 1246 HG3 0.02 0.07 0.08 -0.04 2.03 2.16 3a4pA1 PRO 1246 HD2 0.10 0.08 0.03 -0.04 3.68 3.84 3a4pA1 PRO 1246 HD3 0.03 0.22 0.17 -0.04 3.65 4.02 3a4pA1 VAL 1247 H 0.06 0.43 0.23 -0.55 8.24 8.41 3a4pA1 VAL 1247 HA 0.02 0.02 0.05 -0.75 4.13 3.47 3a4pA1 VAL 1247 HB -0.13 -0.02 0.07 -0.04 2.12 2.00 3a4pA1 VAL 1247 HG13 -0.13 0.07 -0.02 -0.04 0.97 0.86 3a4pA1 VAL 1247 HG23 -0.17 0.06 0.10 -0.04 0.95 0.91 3a4pA1 LYS 1248 H 0.22 0.09 -0.19 -0.55 8.42 7.98 3a4pA1 LYS 1248 HA -0.23 0.10 0.25 -0.75 4.32 3.69 3a4pA1 LYS 1248 HB2 -0.38 -0.01 -0.02 -0.04 1.87 1.42 3a4pA1 LYS 1248 HB3 -0.25 0.02 0.01 -0.04 1.79 1.54 3a4pA1 LYS 1248 HG2 -0.16 -0.05 -0.06 -0.04 1.46 1.15 3a4pA1 LYS 1248 HG3 0.06 -0.06 0.03 -0.04 1.46 1.45 3a4pA1 LYS 1248 HD2 -0.00 0.00 -0.03 -0.04 1.69 1.63 3a4pA1 LYS 1248 HD3 -0.04 0.15 -0.09 -0.04 1.68 1.66 3a4pA1 LYS 1248 HE2 -0.21 -0.10 -0.11 -0.04 2.99 2.52 3a4pA1 LYS 1248 HE3 -0.06 -0.16 -0.00 -0.04 2.99 2.72 3a4pA1 TRP 1249 H 0.58 0.36 -0.36 -0.55 7.97 8.01 3a4pA1 TRP 1249 HA 0.26 0.15 0.81 -0.75 4.62 5.08 3a4pA1 TRP 1249 HB2 0.14 0.09 0.03 -0.04 3.23 3.45 3a4pA1 TRP 1249 HB3 0.21 -0.04 0.14 -0.04 3.23 3.50 3a4pA1 TRP 1249 HD1 0.20 0.09 0.10 -0.04 7.22 7.56 3a4pA1 TRP 1249 HE1 0.14 -0.15 -0.04 -0.04 10.20 10.12 3a4pA1 TRP 1249 HE3 0.07 -0.00 -0.17 -0.04 7.59 7.45 3a4pA1 TRP 1249 HZ2 0.11 -0.02 -0.01 -0.04 7.44 7.48 3a4pA1 TRP 1249 HZ3 0.05 -0.01 -0.05 -0.04 7.13 7.08 3a4pA1 TRP 1249 HH2 0.07 0.06 -0.01 -0.04 7.19 7.27 3a4pA1 MET 1250 H 0.15 0.29 -0.17 -0.55 8.47 8.19 3a4pA1 MET 1250 HA 0.09 0.01 0.58 -0.75 4.52 4.45 3a4pA1 MET 1250 HB2 -0.04 0.09 0.04 -0.04 2.15 2.21 3a4pA1 MET 1250 HB3 -0.12 -0.05 -0.10 -0.04 2.03 1.72 3a4pA1 MET 1250 HG2 0.32 -0.03 -0.08 -0.04 2.63 2.81 3a4pA1 MET 1250 HG3 0.21 0.16 -0.17 -0.04 2.56 2.72 3a4pA1 MET 1250 HE3 -0.07 -0.01 -0.27 -0.04 2.10 1.72 3a4pA1 ALA 1251 H -0.27 0.08 0.20 -0.55 8.40 7.86 3a4pA1 ALA 1251 HA -2.62 0.20 0.52 -0.75 4.34 1.67 3a4pA1 ALA 1251 HB3 -0.22 -0.00 0.20 -0.04 1.41 1.35 3a4pA1 LEU 1252 H -1.44 0.28 0.17 -0.55 8.37 6.83 3a4pA1 LEU 1252 HA -0.41 0.11 0.39 -0.75 4.35 3.69 3a4pA1 LEU 1252 HB2 -0.34 0.11 0.17 -0.04 1.64 1.54 3a4pA1 LEU 1252 HB3 -0.18 0.01 0.16 -0.04 1.64 1.60 3a4pA1 LEU 1252 HG -0.09 -0.05 -0.10 -0.04 1.64 1.36 3a4pA1 LEU 1252 HD13 -0.10 -0.00 0.05 -0.04 0.93 0.83 3a4pA1 LEU 1252 HD23 0.04 0.04 0.02 -0.04 0.89 0.95 3a4pA1 GLU 1253 H -0.23 0.11 -0.13 -0.55 8.60 7.80 3a4pA1 GLU 1253 HA -0.13 0.13 0.49 -0.75 4.29 4.02 3a4pA1 GLU 1253 HB2 -0.09 0.03 0.08 -0.04 2.09 2.07 3a4pA1 GLU 1253 HB3 -0.07 0.06 0.10 -0.04 1.99 2.05 3a4pA1 GLU 1253 HG2 -0.16 0.11 -0.14 -0.04 2.34 2.11 3a4pA1 GLU 1253 HG3 -0.06 -0.01 -0.03 -0.04 2.34 2.19 3a4pA1 SER 1254 H -0.32 0.13 -0.24 -0.55 8.46 7.48 3a4pA1 SER 1254 HA -0.47 0.01 0.52 -0.75 4.49 3.79 3a4pA1 SER 1254 HB2 -0.41 0.13 0.01 -0.04 3.95 3.64 3a4pA1 SER 1254 HB3 -1.10 0.02 -0.10 -0.04 3.93 2.71 3a4pA1 LEU 1255 H -0.28 0.47 -0.23 -0.55 8.37 7.79 3a4pA1 LEU 1255 HA -0.14 0.05 0.39 -0.75 4.35 3.90 3a4pA1 LEU 1255 HB2 -0.20 0.15 0.10 -0.04 1.64 1.64 3a4pA1 LEU 1255 HB3 -0.14 -0.06 -0.02 -0.04 1.64 1.38 3a4pA1 LEU 1255 HG -0.23 0.00 -0.16 -0.04 1.64 1.22 3a4pA1 LEU 1255 HD13 -0.26 -0.01 -0.15 -0.04 0.93 0.48 3a4pA1 LEU 1255 HD23 -0.13 -0.01 -0.02 -0.04 0.89 0.69 3a4pA1 GLN 1256 H -0.16 0.24 -0.25 -0.55 8.47 7.75 3a4pA1 GLN 1256 HA -0.07 0.13 0.51 -0.75 4.36 4.17 3a4pA1 GLN 1256 HB2 -0.09 -0.01 0.15 -0.04 2.15 2.15 3a4pA1 GLN 1256 HB3 -0.06 -0.03 0.06 -0.04 2.02 1.95 3a4pA1 GLN 1256 HG2 -0.06 -0.03 -0.01 -0.04 2.40 2.26 3a4pA1 GLN 1256 HG3 -0.10 0.08 0.03 -0.04 2.39 2.35 3a4pA1 GLN 1256 HE21 -0.05 -0.03 -0.06 -0.04 6.97 6.79 3a4pA1 GLN 1256 HE22 -0.09 0.01 -0.11 -0.04 7.69 7.47 3a4pA1 THR 1257 H -0.13 0.25 -0.08 -0.55 8.28 7.77 3a4pA1 THR 1257 HA -0.05 0.18 0.81 -0.75 4.39 4.58 3a4pA1 THR 1257 HB -0.05 -0.03 0.08 -0.04 4.32 4.28 3a4pA1 THR 1257 HG23 -0.06 0.01 -0.07 -0.04 1.22 1.05 3a4pA1 GLN 1258 H -0.16 0.39 -0.02 -0.55 8.47 8.14 3a4pA1 GLN 1258 HA -0.12 0.13 0.34 -0.75 4.36 3.96 3a4pA1 GLN 1258 HB2 -0.01 -0.01 -0.36 -0.04 2.15 1.73 3a4pA1 GLN 1258 HB3 0.02 0.08 0.24 -0.04 2.02 2.32 3a4pA1 GLN 1258 HG2 0.17 -0.04 0.11 -0.04 2.40 2.60 3a4pA1 GLN 1258 HG3 0.05 0.00 0.01 -0.04 2.39 2.42 3a4pA1 GLN 1258 HE21 0.03 -0.05 0.01 -0.04 6.97 6.92 3a4pA1 GLN 1258 HE22 0.03 0.07 -0.02 -0.04 7.69 7.73 3a4pA1 LYS 1259 H -0.23 0.07 -0.23 -0.55 8.42 7.47 3a4pA1 LYS 1259 HA 0.05 0.25 1.11 -0.75 4.32 4.97 3a4pA1 LYS 1259 HB2 -0.06 -0.02 -0.07 -0.04 1.87 1.68 3a4pA1 LYS 1259 HB3 -0.02 -0.03 -0.08 -0.04 1.79 1.61 3a4pA1 LYS 1259 HG2 0.06 0.01 0.04 -0.04 1.46 1.53 3a4pA1 LYS 1259 HG3 0.01 0.14 -0.26 -0.04 1.46 1.30 3a4pA1 PHE 1260 H 0.26 0.24 0.14 -0.55 8.34 8.44 3a4pA1 PHE 1260 HA 0.00 0.09 0.84 -0.75 4.62 4.79 3a4pA1 PHE 1260 HB2 -0.01 0.06 0.03 -0.04 3.15 3.19 3a4pA1 PHE 1260 HB3 0.01 -0.08 -0.03 -0.04 3.06 2.92 3a4pA1 PHE 1260 HD2 0.01 -0.04 -0.03 -0.04 7.28 7.18 3a4pA1 PHE 1260 HE2 0.01 0.11 -0.07 -0.04 7.38 7.39 3a4pA1 PHE 1260 HZ -0.01 0.03 -0.10 -0.04 7.32 7.21 3a4pA1 THR 1261 H 0.12 0.13 0.25 -0.55 8.28 8.24 3a4pA1 THR 1261 HA 0.07 0.31 0.75 -0.75 4.39 4.76 3a4pA1 THR 1261 HB 0.04 0.07 0.16 -0.04 4.32 4.55 3a4pA1 THR 1261 HG23 0.02 0.06 -0.22 -0.04 1.22 1.04 3a4pA1 THR 1262 H 0.07 0.31 0.13 -0.55 8.28 8.24 3a4pA1 THR 1262 HA 0.18 0.06 0.58 -0.75 4.39 4.46 3a4pA1 THR 1262 HB 0.08 0.03 0.11 -0.04 4.32 4.49 3a4pA1 THR 1262 HG23 0.23 0.02 -0.03 -0.04 1.22 1.40 3a4pA1 LYS 1263 H 0.07 0.09 -0.29 -0.55 8.42 7.73 3a4pA1 LYS 1263 HA 0.02 0.18 0.44 -0.75 4.32 4.20 3a4pA1 LYS 1263 HB2 0.05 -0.10 0.02 -0.04 1.87 1.80 3a4pA1 LYS 1263 HB3 0.06 0.12 0.10 -0.04 1.79 2.03 3a4pA1 LYS 1263 HG2 0.01 -0.12 -0.03 -0.04 1.46 1.29 3a4pA1 LYS 1263 HG3 0.01 0.21 -0.07 -0.04 1.46 1.57 3a4pA1 LYS 1263 HD2 -0.03 0.13 -0.06 -0.04 1.69 1.68 3a4pA1 LYS 1263 HD3 -0.05 -0.17 -0.16 -0.04 1.68 1.26 3a4pA1 LYS 1263 HE2 -0.07 -0.16 -0.23 -0.04 2.99 2.48 3a4pA1 LYS 1263 HE3 -0.02 -0.12 -0.04 -0.04 2.99 2.77 3a4pA1 SER 1264 H 0.12 0.18 -0.18 -0.55 8.46 8.03 3a4pA1 SER 1264 HA 0.20 0.20 0.98 -0.75 4.49 5.11 3a4pA1 SER 1264 HB2 0.03 -0.01 0.21 -0.04 3.95 4.14 3a4pA1 SER 1264 HB3 -0.00 0.02 0.15 -0.04 3.93 4.05 3a4pA1 ASP 1265 H 0.23 0.36 0.00 -0.55 8.40 8.44 3a4pA1 ASP 1265 HA 0.34 0.03 0.59 -0.75 4.63 4.84 3a4pA1 ASP 1265 HB2 0.42 0.21 0.22 -0.04 2.71 3.52 3a4pA1 ASP 1265 HB3 0.44 0.01 0.06 -0.04 2.70 3.17 3a4pA1 VAL 1266 H 0.15 0.24 -0.27 -0.55 8.24 7.81 3a4pA1 VAL 1266 HA -0.11 -0.02 0.41 -0.75 4.13 3.66 3a4pA1 VAL 1266 HB -0.04 0.06 0.22 -0.04 2.12 2.32 3a4pA1 VAL 1266 HG13 -0.10 0.07 -0.02 -0.04 0.97 0.87 3a4pA1 VAL 1266 HG23 -0.86 0.04 0.02 -0.04 0.95 0.11 3a4pA1 TRP 1267 H 0.40 0.28 -0.07 -0.55 7.97 8.04 3a4pA1 TRP 1267 HA 0.36 0.22 0.41 -0.75 4.62 4.85 3a4pA1 TRP 1267 HB2 0.19 0.08 0.25 -0.04 3.23 3.71 3a4pA1 TRP 1267 HB3 0.20 0.03 0.22 -0.04 3.23 3.64 3a4pA1 TRP 1267 HD1 0.23 0.14 -0.71 -0.04 7.22 6.85 3a4pA1 TRP 1267 HE1 -0.17 0.07 -0.27 -0.04 10.20 9.79 3a4pA1 TRP 1267 HE3 0.17 0.12 0.07 -0.04 7.59 7.91 3a4pA1 TRP 1267 HZ2 -0.24 0.03 -0.02 -0.04 7.44 7.16 3a4pA1 TRP 1267 HZ3 0.09 0.12 -0.15 -0.04 7.13 7.15 3a4pA1 TRP 1267 HH2 -0.03 0.05 0.04 -0.04 7.19 7.21 3a4pA1 SER 1268 H 0.56 0.32 -0.19 -0.55 8.46 8.61 3a4pA1 SER 1268 HA 0.67 0.16 0.42 -0.75 4.49 4.99 3a4pA1 SER 1268 HB2 0.42 -0.04 0.18 -0.04 3.95 4.46 3a4pA1 SER 1268 HB3 0.46 0.12 0.07 -0.04 3.93 4.54 3a4pA1 PHE 1269 H 0.53 0.63 -0.15 -0.55 8.34 8.79 3a4pA1 PHE 1269 HA 0.27 -0.09 0.38 -0.75 4.62 4.43 3a4pA1 PHE 1269 HB2 0.43 -0.05 0.08 -0.04 3.15 3.57 3a4pA1 PHE 1269 HB3 0.20 0.19 0.20 -0.04 3.06 3.61 3a4pA1 PHE 1269 HD2 0.11 0.03 -0.10 -0.04 7.28 7.28 3a4pA1 PHE 1269 HE2 0.07 0.02 -0.01 -0.04 7.38 7.42 3a4pA1 PHE 1269 HZ 0.09 0.05 -0.04 -0.04 7.32 7.38 3a4pA1 GLY 1270 H 0.23 0.68 -0.06 -0.55 8.43 8.73 3a4pA1 GLY 1270 HA2 -0.30 -0.08 0.52 -0.51 4.01 3.65 3a4pA1 GLY 1270 HA3 -0.34 0.16 0.33 -0.51 4.01 3.65 3a4pA1 VAL 1271 H 0.51 0.51 -0.08 -0.55 8.24 8.64 3a4pA1 VAL 1271 HA 0.34 -0.01 0.61 -0.75 4.13 4.31 3a4pA1 VAL 1271 HB 0.18 0.12 0.18 -0.04 2.12 2.56 3a4pA1 VAL 1271 HG13 -0.76 -0.03 -0.07 -0.04 0.97 0.06 3a4pA1 VAL 1271 HG23 -0.05 0.07 0.07 -0.04 0.95 1.01 3a4pA1 LEU 1272 H 0.34 0.75 0.01 -0.55 8.37 8.93 3a4pA1 LEU 1272 HA 0.33 -0.13 0.62 -0.75 4.35 4.42 3a4pA1 LEU 1272 HB2 0.28 0.02 -0.01 -0.04 1.64 1.88 3a4pA1 LEU 1272 HB3 -0.03 0.22 0.16 -0.04 1.64 1.95 3a4pA1 LEU 1272 HG 0.16 -0.13 -0.03 -0.04 1.64 1.60 3a4pA1 LEU 1272 HD13 0.16 -0.05 -0.26 -0.04 0.93 0.74 3a4pA1 LEU 1272 HD23 0.06 0.01 -0.22 -0.04 0.89 0.69 3a4pA1 LEU 1273 H -0.24 0.67 0.00 -0.55 8.37 8.26 3a4pA1 LEU 1273 HA -0.07 -0.04 0.46 -0.75 4.35 3.94 3a4pA1 LEU 1273 HB2 -0.17 0.21 0.16 -0.04 1.64 1.80 3a4pA1 LEU 1273 HB3 -0.09 -0.07 0.02 -0.04 1.64 1.46 3a4pA1 LEU 1273 HG -1.00 0.10 0.04 -0.04 1.64 0.74 3a4pA1 LEU 1273 HD13 -0.10 -0.00 -0.03 -0.04 0.93 0.76 3a4pA1 LEU 1273 HD23 -0.07 -0.02 0.03 -0.04 0.89 0.79 3a4pA1 TRP 1274 H 0.32 0.50 -0.22 -0.55 7.97 8.01 3a4pA1 TRP 1274 HA 0.04 -0.00 0.55 -0.75 4.62 4.45 3a4pA1 TRP 1274 HB2 0.25 0.07 0.13 -0.04 3.23 3.65 3a4pA1 TRP 1274 HB3 0.03 0.16 0.19 -0.04 3.23 3.57 3a4pA1 TRP 1274 HD1 0.24 0.03 -0.04 -0.04 7.22 7.42 3a4pA1 TRP 1274 HE1 -0.02 0.35 -0.07 -0.04 10.20 10.42 3a4pA1 TRP 1274 HE3 -0.16 0.09 -0.24 -0.04 7.59 7.25 3a4pA1 TRP 1274 HZ2 -0.42 -0.05 -0.05 -0.04 7.44 6.88 3a4pA1 TRP 1274 HZ3 -0.28 0.26 -0.59 -0.04 7.13 6.49 3a4pA1 TRP 1274 HH2 -0.72 0.10 -0.19 -0.04 7.19 6.33 3a4pA1 GLU 1275 H 0.39 0.59 0.02 -0.55 8.60 9.05 3a4pA1 GLU 1275 HA 0.04 0.04 0.44 -0.75 4.29 4.06 3a4pA1 GLU 1275 HB2 0.25 0.11 0.17 -0.04 2.09 2.58 3a4pA1 GLU 1275 HB3 0.20 -0.09 0.00 -0.04 1.99 2.06 3a4pA1 GLU 1275 HG2 0.40 0.20 0.03 -0.04 2.34 2.93 3a4pA1 GLU 1275 HG3 0.42 0.16 0.09 -0.04 2.34 2.97 3a4pA1 LEU 1276 H 0.07 0.48 -0.31 -0.55 8.37 8.07 3a4pA1 LEU 1276 HA 0.07 0.02 0.42 -0.75 4.35 4.10 3a4pA1 LEU 1276 HB2 0.02 0.11 0.18 -0.04 1.64 1.91 3a4pA1 LEU 1276 HB3 0.05 -0.03 0.02 -0.04 1.64 1.64 3a4pA1 LEU 1276 HG 0.10 0.09 -0.04 -0.04 1.64 1.75 3a4pA1 LEU 1276 HD13 0.11 0.03 -0.07 -0.04 0.93 0.96 3a4pA1 LEU 1276 HD23 0.19 -0.02 -0.05 -0.04 0.89 0.97 3a4pA1 MET 1277 H -0.10 0.56 -0.08 -0.55 8.47 8.30 3a4pA1 MET 1277 HA -0.10 0.03 0.17 -0.75 4.52 3.88 3a4pA1 MET 1277 HB2 -0.20 0.09 0.13 -0.04 2.15 2.13 3a4pA1 MET 1277 HB3 -0.11 -0.12 -0.02 -0.04 2.03 1.74 3a4pA1 MET 1277 HG2 -0.05 0.25 0.07 -0.04 2.63 2.85 3a4pA1 MET 1277 HG3 -0.06 -0.09 0.01 -0.04 2.56 2.38 3a4pA1 MET 1277 HE3 -0.12 -0.01 -0.02 -0.04 2.10 1.92 3a4pA1 THR 1278 H -0.44 0.57 -0.21 -0.55 8.28 7.66 3a4pA1 THR 1278 HA -0.20 0.07 0.79 -0.75 4.39 4.30 3a4pA1 THR 1278 HB -0.49 -0.06 0.11 -0.04 4.32 3.84 3a4pA1 THR 1278 HG23 -1.74 0.03 -0.03 -0.04 1.22 -0.56 3a4pA1 ARG 1279 H -0.09 0.47 -0.56 -0.55 8.46 7.73 3a4pA1 ARG 1279 HA 0.01 0.02 0.26 -0.75 4.34 3.88 3a4pA1 ARG 1279 HB2 -0.02 0.01 -0.20 -0.04 1.90 1.65 3a4pA1 ARG 1279 HB3 0.00 0.26 0.06 -0.04 1.80 2.07 3a4pA1 ARG 1279 HG2 -0.03 -0.01 -0.04 -0.04 1.67 1.55 3a4pA1 ARG 1279 HG3 -0.08 -0.07 -0.31 -0.04 1.67 1.18 3a4pA1 ARG 1279 HD2 -0.11 0.00 -0.20 -0.04 3.22 2.88 3a4pA1 ARG 1279 HD3 -0.06 -0.17 -0.37 -0.04 3.22 2.58 3a4pA1 GLY 1280 H -0.03 0.67 -0.03 -0.55 8.43 8.49 3a4pA1 GLY 1280 HA2 0.11 -0.13 0.21 -0.51 4.01 3.69 3a4pA1 GLY 1280 HA3 0.08 0.09 0.23 -0.51 4.01 3.90 3a4pA1 ALA 1281 H -0.13 -0.02 -0.20 -0.55 8.40 7.51 3a4pA1 ALA 1281 HA 0.08 0.20 0.59 -0.75 4.34 4.45 3a4pA1 ALA 1281 HB3 -0.23 -0.01 -0.01 -0.04 1.41 1.13 3a4pA1 PRO 1282 HA 0.21 0.05 0.51 -0.51 4.44 4.70 3a4pA1 PRO 1282 HB2 0.10 0.03 -0.12 -0.04 2.28 2.25 3a4pA1 PRO 1282 HB3 0.15 0.13 0.06 -0.04 2.02 2.32 3a4pA1 PRO 1282 HG2 0.13 -0.09 0.09 -0.04 2.03 2.12 3a4pA1 PRO 1282 HG3 0.12 0.04 -0.02 -0.04 2.03 2.13 3a4pA1 PRO 1282 HD2 0.14 0.07 0.27 -0.04 3.68 4.13 3a4pA1 PRO 1282 HD3 0.13 0.24 0.24 -0.04 3.65 4.22 3a4pA1 PRO 1283 HA -1.02 -0.02 0.40 -0.51 4.44 3.28 3a4pA1 PRO 1283 HB2 -0.94 0.06 -0.03 -0.04 2.28 1.33 3a4pA1 PRO 1283 HB3 -0.93 0.02 0.08 -0.04 2.02 1.14 3a4pA1 PRO 1283 HG2 -0.78 -0.01 0.04 -0.04 2.03 1.24 3a4pA1 PRO 1283 HG3 -1.56 0.01 -0.00 -0.04 2.03 0.43 3a4pA1 PRO 1283 HD2 0.08 0.05 0.20 -0.04 3.68 3.97 3a4pA1 PRO 1283 HD3 0.09 0.20 0.18 -0.04 3.65 4.08 3a4pA1 TYR 1284 H -0.82 0.05 0.13 -0.55 8.29 7.10 3a4pA1 TYR 1284 HA -0.29 -0.05 0.28 -0.75 4.56 3.75 3a4pA1 TYR 1284 HB2 -0.37 0.17 0.01 -0.04 3.06 2.82 3a4pA1 TYR 1284 HB3 -0.52 -0.08 0.04 -0.04 2.98 2.38 3a4pA1 TYR 1284 HD2 -0.64 0.03 -0.24 -0.04 7.15 6.26 3a4pA1 TYR 1284 HE2 -0.38 0.18 -0.06 -0.04 6.85 6.55 3a4pA1 PRO 1285 HA 0.05 0.12 0.21 -0.51 4.44 4.31 3a4pA1 PRO 1285 HB2 0.12 -0.01 -0.02 -0.04 2.28 2.33 3a4pA1 PRO 1285 HB3 0.12 0.05 0.03 -0.04 2.02 2.18 3a4pA1 PRO 1285 HG2 0.32 -0.03 0.00 -0.04 2.03 2.28 3a4pA1 PRO 1285 HG3 0.17 0.29 0.03 -0.04 2.03 2.48 3a4pA1 PRO 1285 HD2 0.08 -0.03 0.10 -0.04 3.68 3.79 3a4pA1 PRO 1285 HD3 -0.06 0.12 0.07 -0.04 3.65 3.73 3a4pA1 ASP 1286 H 0.05 0.06 -0.27 -0.55 8.40 7.70 3a4pA1 ASP 1286 HA 0.04 0.11 0.35 -0.75 4.63 4.38 3a4pA1 ASP 1286 HB2 0.06 -0.01 0.07 -0.04 2.71 2.79 3a4pA1 ASP 1286 HB3 0.07 0.01 0.04 -0.04 2.70 2.77 3a4pA1 VAL 1287 H -0.03 0.57 -0.62 -0.55 8.24 7.61 3a4pA1 VAL 1287 HA -0.03 0.10 0.79 -0.75 4.13 4.23 3a4pA1 VAL 1287 HB -0.35 0.11 -0.04 -0.04 2.12 1.80 3a4pA1 VAL 1287 HG13 -0.35 0.01 -0.22 -0.04 0.97 0.38 3a4pA1 VAL 1287 HG23 -0.35 -0.03 -0.23 -0.04 0.95 0.30 3a4pA1 ASN 1288 H -0.01 0.13 0.12 -0.55 8.53 8.22 3a4pA1 ASN 1288 HA 0.01 0.13 0.51 -0.75 4.76 4.66 3a4pA1 ASN 1288 HB2 0.04 0.10 0.15 -0.04 2.88 3.13 3a4pA1 ASN 1288 HB3 0.05 -0.16 0.09 -0.04 2.79 2.74 3a4pA1 ASN 1288 HD21 0.09 0.04 0.04 -0.04 7.03 7.16 3a4pA1 ASN 1288 HD22 0.05 0.09 0.03 -0.04 7.74 7.87 3a4pA1 THR 1289 H 0.01 0.22 0.22 -0.55 8.28 8.17 3a4pA1 THR 1289 HA -0.16 0.09 0.46 -0.75 4.39 4.03 3a4pA1 THR 1289 HB -0.01 -0.04 0.20 -0.04 4.32 4.44 3a4pA1 THR 1289 HG23 -0.53 0.01 -0.03 -0.04 1.22 0.64 3a4pA1 PHE 1290 H 0.27 0.06 -0.16 -0.55 8.34 7.96 3a4pA1 PHE 1290 HA -0.03 0.19 0.70 -0.75 4.62 4.72 3a4pA1 PHE 1290 HB2 -0.02 -0.02 0.04 -0.04 3.15 3.11 3a4pA1 PHE 1290 HB3 -0.02 0.03 0.10 -0.04 3.06 3.13 3a4pA1 PHE 1290 HD2 -0.01 -0.04 0.04 -0.04 7.28 7.23 3a4pA1 PHE 1290 HE2 0.00 0.01 0.01 -0.04 7.38 7.36 3a4pA1 PHE 1290 HZ 0.00 0.02 0.02 -0.04 7.32 7.32 3a4pA1 ASP 1291 H 0.04 0.26 -0.34 -0.55 8.40 7.81 3a4pA1 ASP 1291 HA 0.03 0.15 0.78 -0.75 4.63 4.85 3a4pA1 ASP 1291 HB2 0.02 0.03 0.11 -0.04 2.71 2.82 3a4pA1 ASP 1291 HB3 0.03 -0.03 0.07 -0.04 2.70 2.72 3a4pA1 ILE 1292 H -0.12 0.32 -0.35 -0.55 8.25 7.56 3a4pA1 ILE 1292 HA -0.22 -0.00 0.10 -0.75 4.18 3.31 3a4pA1 ILE 1292 HB -0.28 0.07 0.01 -0.04 1.89 1.65 3a4pA1 ILE 1292 HG12 -0.41 0.14 -0.15 -0.04 1.49 1.02 3a4pA1 ILE 1292 HG13 -0.36 -0.06 -0.12 -0.04 1.21 0.62 3a4pA1 ILE 1292 HG23 -0.19 0.03 -0.08 -0.04 0.93 0.65 3a4pA1 ILE 1292 HD13 -1.15 -0.01 -0.11 -0.04 0.88 -0.42 3a4pA1 THR 1293 H -0.08 0.18 -0.22 -0.55 8.28 7.60 3a4pA1 THR 1293 HA -0.09 0.08 0.40 -0.75 4.39 4.02 3a4pA1 THR 1293 HB -0.04 -0.01 0.01 -0.04 4.32 4.24 3a4pA1 THR 1293 HG23 -0.06 0.01 -0.08 -0.04 1.22 1.04 3a4pA1 VAL 1294 H -0.01 0.19 -0.11 -0.55 8.24 7.76 3a4pA1 VAL 1294 HA -0.01 0.05 0.42 -0.75 4.13 3.83 3a4pA1 VAL 1294 HB 0.02 0.13 0.14 -0.04 2.12 2.37 3a4pA1 VAL 1294 HG13 0.01 -0.00 -0.13 -0.04 0.97 0.81 3a4pA1 VAL 1294 HG23 0.00 -0.01 0.02 -0.04 0.95 0.93 3a4pA1 TYR 1295 H 0.09 0.50 -0.20 -0.55 8.29 8.13 3a4pA1 TYR 1295 HA -0.04 -0.00 0.37 -0.75 4.56 4.14 3a4pA1 TYR 1295 HB2 -0.09 -0.06 -0.07 -0.04 3.06 2.80 3a4pA1 TYR 1295 HB3 -0.16 0.19 0.05 -0.04 2.98 3.02 3a4pA1 TYR 1295 HD2 -0.10 0.05 -0.20 -0.04 7.15 6.86 3a4pA1 TYR 1295 HE2 0.07 -0.01 -0.28 -0.04 6.85 6.59 3a4pA1 LEU 1296 H 0.09 0.61 -0.08 -0.55 8.37 8.45 3a4pA1 LEU 1296 HA 0.06 0.18 0.49 -0.75 4.35 4.32 3a4pA1 LEU 1296 HB2 0.01 0.05 0.18 -0.04 1.64 1.84 3a4pA1 LEU 1296 HB3 0.14 -0.04 0.10 -0.04 1.64 1.80 3a4pA1 LEU 1296 HG 0.04 0.08 0.06 -0.04 1.64 1.77 3a4pA1 LEU 1296 HD13 -0.14 -0.04 -0.09 -0.04 0.93 0.62 3a4pA1 LEU 1296 HD23 0.26 0.03 0.02 -0.04 0.89 1.15 3a4pA1 LEU 1297 H -0.01 0.49 -0.18 -0.55 8.37 8.13 3a4pA1 LEU 1297 HA -0.00 0.05 0.49 -0.75 4.35 4.13 3a4pA1 LEU 1297 HB2 -0.02 0.04 0.10 -0.04 1.64 1.73 3a4pA1 LEU 1297 HB3 -0.02 -0.06 0.13 -0.04 1.64 1.65 3a4pA1 LEU 1297 HG -0.03 0.16 0.05 -0.04 1.64 1.78 3a4pA1 LEU 1297 HD13 -0.02 -0.04 -0.06 -0.04 0.93 0.77 3a4pA1 LEU 1297 HD23 -0.01 -0.02 -0.00 -0.04 0.89 0.82 3a4pA1 GLN 1298 H -0.07 0.37 -0.50 -0.55 8.47 7.72 3a4pA1 GLN 1298 HA -0.05 0.08 0.76 -0.75 4.36 4.41 3a4pA1 GLN 1298 HB2 -0.13 0.23 0.17 -0.04 2.15 2.37 3a4pA1 GLN 1298 HB3 -0.11 -0.08 -0.01 -0.04 2.02 1.78 3a4pA1 GLN 1298 HG2 -0.04 -0.07 0.05 -0.04 2.40 2.29 3a4pA1 GLN 1298 HG3 -0.04 0.01 -0.03 -0.04 2.39 2.30 3a4pA1 GLN 1298 HE21 0.00 -0.06 -0.08 -0.04 6.97 6.78 3a4pA1 GLN 1298 HE22 -0.01 -0.02 -0.05 -0.04 7.69 7.56 3a4pA1 GLY 1299 H -0.08 0.22 -0.15 -0.55 8.43 7.88 3a4pA1 GLY 1299 HA2 -0.04 0.02 0.21 -0.51 4.01 3.69 3a4pA1 GLY 1299 HA3 -0.05 0.14 0.85 -0.51 4.01 4.43 3a4pA1 ARG 1300 H -0.16 0.20 0.19 -0.55 8.46 8.13 3a4pA1 ARG 1300 HA -0.14 0.13 0.53 -0.75 4.34 4.12 3a4pA1 ARG 1300 HB2 -1.04 0.11 -0.07 -0.04 1.90 0.86 3a4pA1 ARG 1300 HB3 -0.74 -0.03 -0.07 -0.04 1.80 0.91 3a4pA1 ARG 1300 HG2 -0.26 0.01 -0.21 -0.04 1.67 1.16 3a4pA1 ARG 1300 HG3 -0.32 -0.02 -0.25 -0.04 1.67 1.05 3a4pA1 ARG 1300 HD2 -1.27 -0.02 -0.06 -0.04 3.22 1.84 3a4pA1 ARG 1300 HD3 -0.52 -0.04 -0.09 -0.04 3.22 2.53 3a4pA1 ARG 1301 H 0.00 0.23 0.16 -0.55 8.46 8.30 3a4pA1 ARG 1301 HA -0.06 0.11 0.57 -0.75 4.34 4.21 3a4pA1 ARG 1301 HB2 0.12 -0.01 -0.05 -0.04 1.90 1.91 3a4pA1 ARG 1301 HB3 0.02 0.01 0.03 -0.04 1.80 1.83 3a4pA1 ARG 1301 HG2 0.02 -0.01 -0.58 -0.04 1.67 1.06 3a4pA1 ARG 1301 HG3 0.11 -0.02 -0.12 -0.04 1.67 1.60 3a4pA1 ARG 1301 HD2 -0.06 -0.05 0.01 -0.04 3.22 3.08 3a4pA1 ARG 1301 HD3 -0.12 0.07 0.14 -0.04 3.22 3.28 3a4pA1 LEU 1302 H -0.73 0.13 0.05 -0.55 8.37 7.27 3a4pA1 LEU 1302 HA -0.43 -0.06 0.51 -0.75 4.35 3.62 3a4pA1 LEU 1302 HB2 -0.56 0.01 0.05 -0.04 1.64 1.09 3a4pA1 LEU 1302 HB3 -1.43 0.08 -0.00 -0.04 1.64 0.25 3a4pA1 LEU 1302 HG -1.56 -0.01 0.08 -0.04 1.64 0.10 3a4pA1 LEU 1302 HD13 -1.40 0.03 0.03 -0.04 0.93 -0.46 3a4pA1 LEU 1302 HD23 -2.13 0.01 0.06 -0.04 0.89 -1.22 3a4pA1 LEU 1303 H 0.13 0.00 0.13 -0.55 8.37 8.08 3a4pA1 LEU 1303 HA 0.19 0.09 0.41 -0.75 4.35 4.27 3a4pA1 LEU 1303 HB2 0.25 -0.01 -0.11 -0.04 1.64 1.73 3a4pA1 LEU 1303 HB3 0.09 0.00 0.08 -0.04 1.64 1.77 3a4pA1 LEU 1303 HG 0.17 -0.06 0.09 -0.04 1.64 1.80 3a4pA1 LEU 1303 HD13 0.14 -0.01 -0.01 -0.04 0.93 1.02 3a4pA1 LEU 1303 HD23 0.10 0.02 0.00 -0.04 0.89 0.98 3a4pA1 GLN 1304 H -0.28 0.07 0.09 -0.55 8.47 7.80 3a4pA1 GLN 1304 HA -0.73 0.12 0.51 -0.75 4.36 3.51 3a4pA1 GLN 1304 HB2 -1.19 -0.03 0.09 -0.04 2.15 0.97 3a4pA1 GLN 1304 HB3 -0.34 -0.06 0.07 -0.04 2.02 1.66 3a4pA1 GLN 1304 HG2 -0.22 0.19 -0.28 -0.04 2.40 2.05 3a4pA1 GLN 1304 HG3 -0.39 -0.02 -0.03 -0.04 2.39 1.91 3a4pA1 GLN 1304 HE21 -0.01 -0.26 -0.11 -0.04 6.97 6.56 3a4pA1 GLN 1304 HE22 -0.05 0.72 -0.17 -0.04 7.69 8.14 3a4pA1 PRO 1305 HA -0.02 0.04 0.55 -0.51 4.44 4.50 3a4pA1 PRO 1305 HB2 -0.16 -0.07 -0.12 -0.04 2.28 1.89 3a4pA1 PRO 1305 HB3 -0.32 0.05 -0.08 -0.04 2.02 1.63 3a4pA1 PRO 1305 HG2 -0.37 0.02 0.06 -0.04 2.03 1.69 3a4pA1 PRO 1305 HG3 -1.05 0.09 0.03 -0.04 2.03 1.05 3a4pA1 PRO 1305 HD2 -0.05 0.02 0.17 -0.04 3.68 3.78 3a4pA1 PRO 1305 HD3 0.19 0.30 0.25 -0.04 3.65 4.35 3a4pA1 GLU 1306 H -0.04 0.11 0.14 -0.55 8.60 8.26 3a4pA1 GLU 1306 HA -0.17 0.07 0.34 -0.75 4.29 3.77 3a4pA1 GLU 1306 HB2 -0.14 -0.04 0.18 -0.04 2.09 2.05 3a4pA1 GLU 1306 HB3 -0.22 0.02 0.11 -0.04 1.99 1.86 3a4pA1 GLU 1306 HG2 -0.95 0.04 -0.15 -0.04 2.34 1.23 3a4pA1 GLU 1306 HG3 -0.33 -0.00 0.08 -0.04 2.34 2.05 3a4pA1 TYR 1307 H 0.02 0.08 -0.40 -0.55 8.29 7.44 3a4pA1 TYR 1307 HA -0.10 0.15 0.63 -0.75 4.56 4.49 3a4pA1 TYR 1307 HB2 -0.11 0.13 0.01 -0.04 3.06 3.05 3a4pA1 TYR 1307 HB3 -0.12 -0.07 0.10 -0.04 2.98 2.85 3a4pA1 TYR 1307 HD2 -0.06 -0.00 -0.01 -0.04 7.15 7.04 3a4pA1 TYR 1307 HE2 0.04 0.08 0.02 -0.04 6.85 6.95 3a4pA1 CYS 1308 H -0.07 0.58 -0.24 -0.55 8.50 8.22 3a4pA1 CYS 1308 HA -0.06 0.11 0.75 -0.75 4.58 4.63 3a4pA1 CYS 1308 HB2 -0.07 -0.05 0.06 -0.04 2.97 2.87 3a4pA1 CYS 1308 HB3 -0.07 0.10 0.10 -0.04 2.97 3.06 3a4pA1 PRO 1309 HA 0.04 0.11 0.48 -0.51 4.44 4.56 3a4pA1 PRO 1309 HB2 0.14 -0.19 0.02 -0.04 2.28 2.21 3a4pA1 PRO 1309 HB3 0.26 0.06 0.10 -0.04 2.02 2.40 3a4pA1 PRO 1309 HG2 -0.17 0.02 0.06 -0.04 2.03 1.90 3a4pA1 PRO 1309 HG3 -0.19 0.07 0.06 -0.04 2.03 1.93 3a4pA1 PRO 1309 HD2 -0.09 0.01 0.21 -0.04 3.68 3.77 3a4pA1 PRO 1309 HD3 -0.19 0.37 0.29 -0.04 3.65 4.07 3a4pA1 ASP 1310 H 0.05 0.17 0.16 -0.55 8.40 8.24 3a4pA1 ASP 1310 HA 0.11 0.09 0.50 -0.75 4.63 4.57 3a4pA1 ASP 1310 HB2 0.06 0.01 0.17 -0.04 2.71 2.91 3a4pA1 ASP 1310 HB3 0.06 0.00 0.02 -0.04 2.70 2.75 3a4pA1 PRO 1311 HA 0.04 0.06 0.34 -0.51 4.44 4.36 3a4pA1 PRO 1311 HB2 0.06 0.07 -0.04 -0.04 2.28 2.33 3a4pA1 PRO 1311 HB3 0.05 0.05 0.08 -0.04 2.02 2.15 3a4pA1 PRO 1311 HG2 0.13 -0.00 -0.03 -0.04 2.03 2.08 3a4pA1 PRO 1311 HG3 0.10 0.10 0.02 -0.04 2.03 2.21 3a4pA1 PRO 1311 HD2 0.10 -0.02 -0.04 -0.04 3.68 3.68 3a4pA1 PRO 1311 HD3 0.06 0.15 0.11 -0.04 3.65 3.93 3a4pA1 LEU 1312 H 0.08 0.17 -0.43 -0.55 8.37 7.64 3a4pA1 LEU 1312 HA 0.03 0.04 0.48 -0.75 4.35 4.14 3a4pA1 LEU 1312 HB2 0.05 -0.05 0.07 -0.04 1.64 1.67 3a4pA1 LEU 1312 HB3 0.04 0.14 0.03 -0.04 1.64 1.80 3a4pA1 LEU 1312 HG -0.00 -0.02 -0.02 -0.04 1.64 1.56 3a4pA1 LEU 1312 HD13 0.04 -0.01 0.04 -0.04 0.93 0.96 3a4pA1 LEU 1312 HD23 -0.02 0.00 0.00 -0.04 0.89 0.83 3a4pA1 TYR 1313 H 0.15 0.53 -0.11 -0.55 8.29 8.30 3a4pA1 TYR 1313 HA -0.06 0.03 0.41 -0.75 4.56 4.18 3a4pA1 TYR 1313 HB2 0.01 0.06 0.02 -0.04 3.06 3.10 3a4pA1 TYR 1313 HB3 -0.00 0.03 0.12 -0.04 2.98 3.10 3a4pA1 TYR 1313 HD2 0.05 -0.01 -0.03 -0.04 7.15 7.12 3a4pA1 TYR 1313 HE2 0.22 0.07 -0.15 -0.04 6.85 6.94 3a4pA1 GLU 1314 H 0.03 0.59 -0.03 -0.55 8.60 8.65 3a4pA1 GLU 1314 HA -0.18 -0.00 0.41 -0.75 4.29 3.77 3a4pA1 GLU 1314 HB2 -0.02 0.15 0.14 -0.04 2.09 2.32 3a4pA1 GLU 1314 HB3 -0.05 -0.03 0.02 -0.04 1.99 1.89 3a4pA1 GLU 1314 HG2 -0.02 -0.01 0.01 -0.04 2.34 2.28 3a4pA1 GLU 1314 HG3 0.03 0.03 -0.00 -0.04 2.34 2.36 3a4pA1 VAL 1315 H -0.08 0.38 -0.35 -0.55 8.24 7.64 3a4pA1 VAL 1315 HA -0.13 -0.02 0.42 -0.75 4.13 3.64 3a4pA1 VAL 1315 HB -0.06 0.20 0.17 -0.04 2.12 2.39 3a4pA1 VAL 1315 HG13 -0.00 -0.02 -0.11 -0.04 0.97 0.80 3a4pA1 VAL 1315 HG23 -0.00 0.04 -0.00 -0.04 0.95 0.94 3a4pA1 MET 1316 H -0.29 0.53 0.03 -0.55 8.47 8.20 3a4pA1 MET 1316 HA -0.90 -0.05 0.56 -0.75 4.52 3.38 3a4pA1 MET 1316 HB2 -0.60 0.16 0.18 -0.04 2.15 1.84 3a4pA1 MET 1316 HB3 -1.67 -0.03 -0.01 -0.04 2.03 0.29 3a4pA1 MET 1316 HG2 -0.30 0.03 0.09 -0.04 2.63 2.41 3a4pA1 MET 1316 HG3 -0.19 0.12 0.10 -0.04 2.56 2.55 3a4pA1 MET 1316 HE3 0.07 -0.05 -0.36 -0.04 2.10 1.72 3a4pA1 LEU 1317 H -0.63 0.56 -0.21 -0.55 8.37 7.55 3a4pA1 LEU 1317 HA -0.30 0.01 0.20 -0.75 4.35 3.51 3a4pA1 LEU 1317 HB2 -0.27 0.06 0.09 -0.04 1.64 1.48 3a4pA1 LEU 1317 HB3 -0.17 -0.04 -0.03 -0.04 1.64 1.36 3a4pA1 LEU 1317 HG -0.94 0.16 -0.07 -0.04 1.64 0.74 3a4pA1 LEU 1317 HD13 -0.21 -0.03 -0.08 -0.04 0.93 0.58 3a4pA1 LEU 1317 HD23 -0.14 -0.01 -0.10 -0.04 0.89 0.61 3a4pA1 LYS 1318 H -0.26 0.57 -0.03 -0.55 8.42 8.14 3a4pA1 LYS 1318 HA -0.04 -0.01 0.47 -0.75 4.32 3.98 3a4pA1 LYS 1318 HB2 -0.15 0.09 0.22 -0.04 1.87 1.99 3a4pA1 LYS 1318 HB3 -0.09 -0.04 0.06 -0.04 1.79 1.68 3a4pA1 LYS 1318 HG2 -0.04 -0.03 0.05 -0.04 1.46 1.39 3a4pA1 LYS 1318 HG3 -0.09 0.12 0.04 -0.04 1.46 1.49 3a4pA1 LYS 1318 HD2 -0.06 -0.03 -0.03 -0.04 1.69 1.52 3a4pA1 LYS 1318 HD3 -0.05 -0.01 0.00 -0.04 1.68 1.58 3a4pA1 LYS 1318 HE2 -0.04 0.01 -0.07 -0.04 2.99 2.84 3a4pA1 LYS 1318 HE3 -0.03 -0.05 -0.05 -0.04 2.99 2.83 3a4pA1 CYS 1319 H -0.36 0.66 -0.05 -0.55 8.50 8.20 3a4pA1 CYS 1319 HA -0.12 -0.07 0.36 -0.75 4.58 3.99 3a4pA1 CYS 1319 HB2 -0.83 0.21 0.18 -0.04 2.97 2.48 3a4pA1 CYS 1319 HB3 -0.18 0.00 -0.04 -0.04 2.97 2.71 3a4pA1 TRP 1320 H -0.39 0.38 -0.56 -0.55 7.97 6.85 3a4pA1 TRP 1320 HA -0.98 0.06 0.80 -0.75 4.62 3.75 3a4pA1 TRP 1320 HB2 -0.52 0.06 0.03 -0.04 3.23 2.76 3a4pA1 TRP 1320 HB3 -1.29 -0.08 0.13 -0.04 3.23 1.95 3a4pA1 TRP 1320 HD1 -1.75 -0.00 -0.16 -0.04 7.22 5.26 3a4pA1 TRP 1320 HE1 -0.42 -0.07 -0.04 -0.04 10.20 9.63 3a4pA1 TRP 1320 HE3 -0.30 0.01 -0.13 -0.04 7.59 7.12 3a4pA1 TRP 1320 HZ2 -0.18 0.04 -0.44 -0.04 7.44 6.82 3a4pA1 TRP 1320 HZ3 -0.09 0.12 -0.12 -0.04 7.13 7.00 3a4pA1 TRP 1320 HH2 -0.06 0.00 -0.08 -0.04 7.19 7.01 3a4pA1 HIS 1321 H 0.11 0.54 -0.23 -0.55 8.41 8.28 3a4pA1 HIS 1321 HA 0.07 0.04 0.51 -0.75 4.63 4.49 3a4pA1 HIS 1321 HB2 0.00 0.22 0.11 -0.04 3.26 3.56 3a4pA1 HIS 1321 HB3 0.07 -0.04 -0.12 -0.04 3.20 3.06 3a4pA1 HIS 1321 HD2 -0.00 0.03 0.01 -0.04 6.97 6.96 3a4pA1 HIS 1321 HE1 0.03 -0.06 0.02 -0.04 7.75 7.70 3a4pA1 PRO 1322 HA 0.31 0.08 0.34 -0.51 4.44 4.66 3a4pA1 PRO 1322 HB2 0.07 -0.04 -0.05 -0.04 2.28 2.22 3a4pA1 PRO 1322 HB3 0.08 0.07 0.10 -0.04 2.02 2.23 3a4pA1 PRO 1322 HG2 -0.13 -0.05 0.07 -0.04 2.03 1.89 3a4pA1 PRO 1322 HG3 -0.08 0.08 0.08 -0.04 2.03 2.07 3a4pA1 PRO 1322 HD2 -0.94 0.04 0.21 -0.04 3.68 2.96 3a4pA1 PRO 1322 HD3 -0.14 0.25 0.21 -0.04 3.65 3.93 3a4pA1 LYS 1323 H 0.64 0.16 -0.32 -0.55 8.42 8.34 3a4pA1 LYS 1323 HA 0.12 0.11 0.79 -0.75 4.32 4.59 3a4pA1 LYS 1323 HB2 0.24 0.03 0.10 -0.04 1.87 2.21 3a4pA1 LYS 1323 HB3 0.07 -0.11 0.01 -0.04 1.79 1.73 3a4pA1 LYS 1323 HG2 0.12 0.03 -0.13 -0.04 1.46 1.44 3a4pA1 LYS 1323 HG3 0.12 0.03 -0.01 -0.04 1.46 1.55 3a4pA1 LYS 1323 HD2 0.05 -0.03 0.01 -0.04 1.69 1.67 3a4pA1 LYS 1323 HD3 0.06 -0.01 0.05 -0.04 1.68 1.73 3a4pA1 LYS 1323 HE2 0.04 0.01 -0.02 -0.04 2.99 2.98 3a4pA1 LYS 1323 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 3a4pA1 ALA 1324 H 0.08 0.16 0.08 -0.55 8.40 8.18 3a4pA1 ALA 1324 HA 0.12 0.21 0.26 -0.75 4.34 4.17 3a4pA1 ALA 1324 HB3 0.05 -0.02 0.02 -0.04 1.41 1.42 3a4pA1 GLU 1325 H 0.01 0.03 -0.24 -0.55 8.60 7.86 3a4pA1 GLU 1325 HA -0.02 0.07 0.49 -0.75 4.29 4.08 3a4pA1 GLU 1325 HB2 -0.03 0.05 0.04 -0.04 2.09 2.11 3a4pA1 GLU 1325 HB3 -0.01 -0.03 0.07 -0.04 1.99 1.98 3a4pA1 GLU 1325 HG2 -0.04 0.01 -0.02 -0.04 2.34 2.25 3a4pA1 GLU 1325 HG3 -0.02 0.03 -0.02 -0.04 2.34 2.29 3a4pA1 MET 1326 H -0.12 0.12 -0.20 -0.55 8.47 7.72 3a4pA1 MET 1326 HA -0.17 0.02 0.29 -0.75 4.52 3.90 3a4pA1 MET 1326 HB2 -1.10 0.13 0.01 -0.04 2.15 1.14 3a4pA1 MET 1326 HB3 -0.72 -0.01 0.10 -0.04 2.03 1.35 3a4pA1 MET 1326 HG2 -0.23 -0.09 0.04 -0.04 2.63 2.31 3a4pA1 MET 1326 HG3 -0.50 -0.01 0.03 -0.04 2.56 2.04 3a4pA1 MET 1326 HE3 -0.09 0.00 0.00 -0.04 2.10 1.97 3a4pA1 ARG 1327 H -0.04 0.21 -0.57 -0.55 8.46 7.51 3a4pA1 ARG 1327 HA -0.03 0.19 0.47 -0.75 4.34 4.21 3a4pA1 ARG 1327 HB2 0.01 -0.02 0.10 -0.04 1.90 1.95 3a4pA1 ARG 1327 HB3 -0.02 0.00 0.06 -0.04 1.80 1.80 3a4pA1 ARG 1327 HG2 0.11 0.16 -0.01 -0.04 1.67 1.90 3a4pA1 ARG 1327 HG3 0.13 -0.07 -0.09 -0.04 1.67 1.60 3a4pA1 ARG 1327 HD2 0.17 -0.10 0.14 -0.04 3.22 3.40 3a4pA1 ARG 1327 HD3 0.26 0.21 0.16 -0.04 3.22 3.80 3a4pA1 PRO 1328 HA -0.07 0.02 0.53 -0.51 4.44 4.40 3a4pA1 PRO 1328 HB2 -0.10 0.02 -0.17 -0.04 2.28 1.99 3a4pA1 PRO 1328 HB3 -0.07 0.01 0.04 -0.04 2.02 1.96 3a4pA1 PRO 1328 HG2 -0.12 -0.01 -0.02 -0.04 2.03 1.85 3a4pA1 PRO 1328 HG3 -0.09 0.03 -0.01 -0.04 2.03 1.92 3a4pA1 PRO 1328 HD2 -0.08 0.13 -0.03 -0.04 3.68 3.66 3a4pA1 PRO 1328 HD3 -0.07 0.20 0.05 -0.04 3.65 3.80 3a4pA1 SER 1329 H -0.07 0.07 0.19 -0.55 8.46 8.10 3a4pA1 SER 1329 HA -0.16 0.16 0.48 -0.75 4.49 4.22 3a4pA1 SER 1329 HB2 -0.02 0.01 0.16 -0.04 3.95 4.06 3a4pA1 SER 1329 HB3 -0.04 0.17 0.15 -0.04 3.93 4.17 3a4pA1 PHE 1330 H -0.08 0.20 0.15 -0.55 8.34 8.06 3a4pA1 PHE 1330 HA -0.17 0.11 0.54 -0.75 4.62 4.35 3a4pA1 PHE 1330 HB2 -0.08 -0.00 0.13 -0.04 3.15 3.15 3a4pA1 PHE 1330 HB3 -0.13 0.09 0.05 -0.04 3.06 3.03 3a4pA1 PHE 1330 HD2 -0.26 -0.01 0.04 -0.04 7.28 7.02 3a4pA1 PHE 1330 HE2 -0.35 0.01 -0.01 -0.04 7.38 6.99 3a4pA1 PHE 1330 HZ 0.06 0.06 -0.29 -0.04 7.32 7.11 3a4pA1 SER 1331 H 0.06 0.10 -0.11 -0.55 8.46 7.96 3a4pA1 SER 1331 HA 0.03 0.12 0.48 -0.75 4.49 4.37 3a4pA1 SER 1331 HB2 0.01 -0.07 0.08 -0.04 3.95 3.93 3a4pA1 SER 1331 HB3 0.01 0.06 -0.05 -0.04 3.93 3.91 3a4pA1 GLU 1332 H -0.02 0.04 -0.20 -0.55 8.60 7.88 3a4pA1 GLU 1332 HA -0.00 0.06 0.45 -0.75 4.29 4.04 3a4pA1 GLU 1332 HB2 -0.02 -0.00 0.11 -0.04 2.09 2.14 3a4pA1 GLU 1332 HB3 -0.05 0.03 0.14 -0.04 1.99 2.08 3a4pA1 GLU 1332 HG2 -0.03 0.05 -0.25 -0.04 2.34 2.07 3a4pA1 GLU 1332 HG3 -0.02 -0.02 0.05 -0.04 2.34 2.31 3a4pA1 LEU 1333 H -0.05 0.47 -0.23 -0.55 8.37 8.02 3a4pA1 LEU 1333 HA 0.01 -0.00 0.43 -0.75 4.35 4.03 3a4pA1 LEU 1333 HB2 -0.09 0.02 0.15 -0.04 1.64 1.69 3a4pA1 LEU 1333 HB3 -0.05 -0.02 0.02 -0.04 1.64 1.55 3a4pA1 LEU 1333 HG -0.12 0.04 -0.15 -0.04 1.64 1.37 3a4pA1 LEU 1333 HD13 -0.43 -0.01 -0.17 -0.04 0.93 0.28 3a4pA1 LEU 1333 HD23 0.05 0.00 -0.05 -0.04 0.89 0.85 3a4pA1 VAL 1334 H 0.02 0.62 -0.08 -0.55 8.24 8.24 3a4pA1 VAL 1334 HA 0.03 0.03 0.40 -0.75 4.13 3.84 3a4pA1 VAL 1334 HB 0.02 0.07 0.14 -0.04 2.12 2.31 3a4pA1 VAL 1334 HG13 0.02 -0.01 -0.11 -0.04 0.97 0.83 3a4pA1 VAL 1334 HG23 0.01 0.03 -0.14 -0.04 0.95 0.81 3a4pA1 SER 1335 H 0.02 0.53 -0.09 -0.55 8.46 8.37 3a4pA1 SER 1335 HA 0.03 0.02 0.42 -0.75 4.49 4.21 3a4pA1 SER 1335 HB2 0.02 0.01 0.11 -0.04 3.95 4.04 3a4pA1 SER 1335 HB3 0.01 0.09 0.17 -0.04 3.93 4.16 3a4pA1 ARG 1336 H 0.02 0.65 -0.04 -0.55 8.46 8.53 3a4pA1 ARG 1336 HA 0.03 0.03 0.39 -0.75 4.34 4.03 3a4pA1 ARG 1336 HB2 0.02 0.05 0.10 -0.04 1.90 2.03 3a4pA1 ARG 1336 HB3 0.03 -0.05 -0.02 -0.04 1.80 1.72 3a4pA1 ARG 1336 HG2 0.01 -0.04 0.02 -0.04 1.67 1.61 3a4pA1 ARG 1336 HG3 0.00 0.10 0.07 -0.04 1.67 1.80 3a4pA1 ARG 1336 HD2 -0.01 0.01 -0.08 -0.04 3.22 3.10 3a4pA1 ARG 1336 HD3 -0.01 -0.01 -0.03 -0.04 3.22 3.12 3a4pA1 ILE 1337 H 0.06 0.70 -0.11 -0.55 8.25 8.35 3a4pA1 ILE 1337 HA 0.10 -0.01 0.40 -0.75 4.18 3.91 3a4pA1 ILE 1337 HB 0.10 0.12 0.10 -0.04 1.89 2.17 3a4pA1 ILE 1337 HG12 0.12 -0.07 0.01 -0.04 1.49 1.51 3a4pA1 ILE 1337 HG13 0.12 0.07 0.09 -0.04 1.21 1.45 3a4pA1 ILE 1337 HG23 0.11 -0.03 -0.10 -0.04 0.93 0.87 3a4pA1 ILE 1337 HD13 0.35 -0.02 -0.09 -0.04 0.88 1.08 3a4pA1 SER 1338 H 0.07 0.60 -0.14 -0.55 8.46 8.44 3a4pA1 SER 1338 HA 0.13 -0.02 0.47 -0.75 4.49 4.32 3a4pA1 SER 1338 HB2 0.06 0.23 0.19 -0.04 3.95 4.39 3a4pA1 SER 1338 HB3 0.08 -0.06 -0.07 -0.04 3.93 3.84 3a4pA1 ALA 1339 H 0.07 0.44 -0.23 -0.55 8.40 8.13 3a4pA1 ALA 1339 HA 0.06 0.02 0.37 -0.75 4.34 4.03 3a4pA1 ALA 1339 HB3 0.04 0.04 0.10 -0.04 1.41 1.55 3a4pA1 ILE 1340 H 0.11 0.36 -0.19 -0.55 8.25 7.98 3a4pA1 ILE 1340 HA 0.12 -0.00 0.31 -0.75 4.18 3.86 3a4pA1 ILE 1340 HB 0.16 0.11 0.16 -0.04 1.89 2.29 3a4pA1 ILE 1340 HG12 0.11 -0.09 -0.03 -0.04 1.49 1.44 3a4pA1 ILE 1340 HG13 0.09 0.07 0.06 -0.04 1.21 1.39 3a4pA1 ILE 1340 HG23 0.30 -0.03 -0.08 -0.04 0.93 1.07 3a4pA1 ILE 1340 HD13 0.08 -0.02 -0.18 -0.04 0.88 0.71 3a4pA1 PHE 1341 H 0.29 0.80 0.07 -0.55 8.34 8.95 3a4pA1 PHE 1341 HA 0.18 -0.09 0.49 -0.75 4.62 4.45 3a4pA1 PHE 1341 HB2 0.06 -0.03 0.04 -0.04 3.15 3.19 3a4pA1 PHE 1341 HB3 0.06 0.12 0.16 -0.04 3.06 3.35 3a4pA1 PHE 1341 HD2 0.01 0.00 -0.03 -0.04 7.28 7.22 3a4pA1 PHE 1341 HE2 -0.03 0.01 -0.01 -0.04 7.38 7.31 3a4pA1 PHE 1341 HZ -0.02 -0.01 -0.03 -0.04 7.32 7.22 3a4pA1 SER 1342 H 0.15 0.61 -0.30 -0.55 8.46 8.37 3a4pA1 SER 1342 HA -0.12 -0.02 0.32 -0.75 4.49 3.92 3a4pA1 SER 1342 HB2 0.01 -0.11 0.12 -0.04 3.95 3.93 3a4pA1 SER 1342 HB3 0.09 0.08 0.12 -0.04 3.93 4.17 3a4pA1 THR 1343 H -0.07 0.40 -0.55 -0.55 8.28 7.51 3a4pA1 THR 1343 HA -0.19 0.14 0.80 -0.75 4.39 4.38 3a4pA1 THR 1343 HB -0.34 -0.10 0.13 -0.04 4.32 3.96 3a4pA1 THR 1343 HG23 -0.10 0.06 -0.01 -0.04 1.22 1.13 3a4pA1 PHE 1344 H -0.10 0.54 0.05 -0.55 8.34 8.28 3a4pA1 PHE 1344 HA -0.08 0.05 0.74 -0.75 4.62 4.58 3a4pA1 PHE 1344 HB2 -0.15 0.17 0.18 -0.04 3.15 3.31 3a4pA1 PHE 1344 HB3 -0.10 -0.32 0.12 -0.04 3.06 2.73 3a4pA1 PHE 1344 HD2 0.05 0.04 0.02 -0.04 7.28 7.36 3a4pA1 PHE 1344 HE2 0.05 -0.02 -0.01 -0.04 7.38 7.36 3a4pA1 PHE 1344 HZ 0.01 -0.05 0.01 -0.04 7.32 7.25 3a4pA1 ILE 1345 H -0.01 -0.04 0.23 -0.55 8.25 7.88 3a4pA1 ILE 1345 HA -0.13 0.34 0.98 -0.75 4.18 4.61 3a4pA1 ILE 1345 HB -0.09 0.04 0.14 -0.04 1.89 1.93 3a4pA1 ILE 1345 HG12 -0.11 -0.12 0.03 -0.04 1.49 1.25 3a4pA1 ILE 1345 HG13 -0.10 0.01 -0.11 -0.04 1.21 0.97 3a4pA1 ILE 1345 HG23 -0.11 0.05 -0.28 -0.04 0.93 0.55 3a4pA1 ILE 1345 HD13 -0.08 0.02 -0.01 -0.04 0.88 0.77 3a4pA1 GLY 1346 H -0.09 -0.05 0.12 -0.55 8.43 7.86 3a4pA1 GLY 1346 HA2 -0.23 -0.09 0.33 -0.51 4.01 3.50 3a4pA1 GLY 1346 HA3 -0.17 0.25 0.65 -0.51 4.01 4.23 3a4pA1 GLU 1347 H -0.21 -0.10 0.02 -0.55 8.60 7.76 3a4pA1 GLU 1347 HA -0.16 0.27 0.79 -0.75 4.29 4.44 3a4pA1 GLU 1347 HB2 -0.41 -0.12 0.12 -0.04 2.09 1.63 3a4pA1 GLU 1347 HB3 -0.46 0.05 -0.03 -0.04 1.99 1.51 3a4pA1 GLU 1347 HG2 -0.11 0.06 0.04 -0.04 2.34 2.29 3a4pA1 GLU 1347 HG3 -0.13 0.01 -0.08 -0.04 2.34 2.10 3a4pA1 HIS 1348 H -0.22 -0.14 0.04 -0.55 8.41 7.54 3a4pA1 HIS 1348 HA -0.01 0.26 0.86 -0.75 4.63 4.99 3a4pA1 HIS 1348 HB2 -0.06 -0.18 0.23 -0.04 3.26 3.21 3a4pA1 HIS 1348 HB3 0.03 0.17 0.06 -0.04 3.20 3.42 3a4pA1 HIS 1348 HD2 0.32 -0.05 0.07 -0.04 6.97 7.26 3a4pA1 HIS 1348 HE1 0.06 0.04 -0.02 -0.04 7.75 7.78 3a4pA1 TYR 1349 H 0.13 0.23 0.11 -0.55 8.29 8.21 3a4pA1 TYR 1349 HA -0.21 0.11 0.58 -0.75 4.56 4.28 3a4pA1 TYR 1349 HB2 -0.10 -0.05 0.09 -0.04 3.06 2.95 3a4pA1 TYR 1349 HB3 -0.37 0.12 -0.08 -0.04 2.98 2.60 3a4pA1 TYR 1349 HD2 -0.07 0.09 -0.04 -0.04 7.15 7.09 3a4pA1 TYR 1349 HE2 -0.04 0.03 0.01 -0.04 6.85 6.80 3a4pA1 VAL 1350 H -0.31 0.72 0.27 -0.55 8.24 8.37 3a4pA1 VAL 1350 HA -1.24 0.04 0.76 -0.75 4.13 2.94 3a4pA1 VAL 1350 HB -0.28 0.10 -0.02 -0.04 2.12 1.88 3a4pA1 VAL 1350 HG13 -0.33 0.00 -0.13 -0.04 0.97 0.47 3a4pA1 VAL 1350 HG23 -0.30 -0.04 -0.21 -0.04 0.95 0.36 3a4pA1 HIS 1351 H -0.83 0.19 0.13 -0.55 8.41 7.36 3a4pA1 HIS 1351 HA -0.09 0.24 0.83 -0.75 4.63 4.86 3a4pA1 HIS 1351 HB2 0.05 -0.05 -0.07 -0.04 3.26 3.15 3a4pA1 HIS 1351 HB3 -0.01 0.02 0.02 -0.04 3.20 3.18 3a4pA1 HIS 1351 HD2 0.11 -0.03 -0.08 -0.04 6.97 6.93 3a4pA1 HIS 1351 HE1 -0.06 -0.01 -0.10 -0.04 7.75 7.54 3a4pA1 VAL 1352 H 0.08 0.15 0.10 -0.55 8.24 8.02 3a4pA1 VAL 1352 HA 0.06 0.09 0.26 -0.75 4.13 3.79 3a4pA1 VAL 1352 HB 0.05 -0.04 -0.01 -0.04 2.12 2.07 3a4pA1 VAL 1352 HG13 0.05 0.02 0.02 -0.04 0.97 1.01 3a4pA1 VAL 1352 HG23 0.03 0.02 0.09 -0.04 0.95 1.05 3a4pA1 ASN 1353 H 0.11 0.17 0.20 -0.55 8.53 8.46 3a4pA1 ASN 1353 HA 0.03 0.06 0.67 -0.75 4.76 4.77 3a4pA1 ASN 1353 HB2 0.07 0.06 0.18 -0.04 2.88 3.16 3a4pA1 ASN 1353 HB3 0.14 0.04 0.18 -0.04 2.79 3.11 3a4pA1 ASN 1353 HD21 -0.21 0.02 0.06 -0.04 7.03 6.86 3a4pA1 ASN 1353 HD22 -0.09 0.05 0.10 -0.04 7.74 7.77 3a4pA1 ALA 1354 H -0.06 0.14 0.18 -0.55 8.40 8.12 3a4pA1 ALA 1354 HA -0.02 0.14 0.30 -0.75 4.34 4.01 3a4pA1 ALA 1354 HB3 -0.04 0.01 0.10 -0.04 1.41 1.44 3a4pA1 THR 1355 H -0.25 -0.00 -0.15 -0.55 8.28 7.33 3a4pA1 THR 1355 HA -0.08 0.15 0.45 -0.75 4.39 4.15 3a4pA1 THR 1355 HB -0.57 -0.06 0.05 -0.04 4.32 3.70 3a4pA1 THR 1355 HG23 -0.07 0.01 -0.10 -0.04 1.22 1.02 3a4pA1 TYR 1356 H -0.18 0.06 -0.20 -0.55 8.29 7.42 3a4pA1 TYR 1356 HA 0.07 0.14 0.51 -0.75 4.56 4.53 3a4pA1 TYR 1356 HB2 0.01 0.08 0.00 -0.04 3.06 3.11 3a4pA1 TYR 1356 HB3 0.07 0.02 0.06 -0.04 2.98 3.08 3a4pA1 TYR 1356 HD2 0.03 0.08 -0.06 -0.04 7.15 7.15 3a4pA1 TYR 1356 HE2 0.04 -0.04 -0.02 -0.04 6.85 6.79 3a4pA1 VAL 1357 H 0.07 0.16 -0.21 -0.55 8.24 7.71 3a4pA1 VAL 1357 HA 0.08 -0.01 0.35 -0.75 4.13 3.79 3a4pA1 VAL 1357 HB 0.03 0.07 0.04 -0.04 2.12 2.22 3a4pA1 VAL 1357 HG13 0.03 -0.02 -0.16 -0.04 0.97 0.78 3a4pA1 VAL 1357 HG23 0.04 0.04 -0.08 -0.04 0.95 0.91 3a4pA1 ASN 1358 H 0.06 0.11 0.19 -0.55 8.53 8.34 3a4pA1 ASN 1358 HA 0.05 -0.01 0.33 -0.75 4.76 4.37 3a4pA1 ASN 1358 HB2 0.04 0.21 -0.11 -0.04 2.88 2.97 3a4pA1 ASN 1358 HB3 0.04 -0.05 0.20 -0.04 2.79 2.93 3a4pA1 ASN 1358 HD21 0.02 -0.02 0.01 -0.04 7.03 7.00 3a4pA1 ASN 1358 HD22 0.03 0.01 0.03 -0.04 7.74 7.77 3a4pA1 VAL 1359 H 0.08 0.22 0.09 -0.55 8.24 8.08 3a4pA1 VAL 1359 HA 0.07 0.08 0.85 -0.75 4.13 4.38 3a4pA1 VAL 1359 HB 0.13 0.19 0.05 -0.04 2.12 2.45 3a4pA1 VAL 1359 HG13 0.10 -0.04 -0.08 -0.04 0.97 0.90 3a4pA1 VAL 1359 HG23 0.09 0.03 -0.18 -0.04 0.95 0.84 3a4pA1 LYS 1360 H 0.06 0.15 0.01 -0.55 8.42 8.09 3a4pA1 LYS 1360 HA 0.08 0.15 0.53 -0.75 4.32 4.32