============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. HIS 3 0.900 13.596 15.392 13.006 -99.200 -91.000 PHE 9 1.000 25.578 7.529 3.037 -99.200 -91.000 TYR 26 0.840 7.527 -6.859 -7.526 -99.200 -91.000 PHE 35 1.000 0.579 -5.877 -2.009 -99.200 -91.000 TYR 49 0.840 -10.610 3.775 -2.586 -99.200 -91.000 PHE 50 1.000 -12.064 10.613 -4.350 -99.200 -91.000 TYR 71 0.840 7.974 5.310 -8.224 -99.200 -91.000 TRP 75 1.040 9.893 11.981 1.144 -99.200 -91.000 TRP6 75 1.020 11.211 13.679 2.204 -99.200 -91.000 TYR 77 0.840 10.172 0.605 -1.989 -99.200 -91.000 TRP 82 1.040 2.779 4.151 5.564 -99.200 -91.000 TRP6 82 1.020 4.472 4.176 7.259 -99.200 -91.000 PHE 85 1.000 2.566 -2.753 2.113 -99.200 -91.000 TRP 89 1.040 -3.108 -2.638 5.678 -99.200 -91.000 TRP6 89 1.020 -2.055 -2.885 7.817 -99.200 -91.000 TYR 91 0.840 -13.978 2.304 4.910 -99.200 -91.000 TYR 99 0.840 -4.892 -7.194 8.741 -99.200 -91.000 PHE 101 1.000 -4.983 -8.464 -0.372 -99.200 -91.000 PHE 109 1.000 6.282 -1.634 3.795 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jspB1 GLY 1077 HA2 0.00 -0.02 0.12 -0.51 4.01 3.61 1jspB1 GLY 1077 HA3 0.00 -0.01 0.20 -0.51 4.01 3.69 1jspB1 SER 1078 H 0.04 0.19 -0.06 -0.55 8.46 8.08 1jspB1 SER 1078 HA 0.01 -0.04 0.50 -0.75 4.49 4.21 1jspB1 SER 1078 HB2 0.01 0.01 -0.34 -0.04 3.95 3.59 1jspB1 SER 1078 HB3 -0.00 -0.04 0.13 -0.04 3.93 3.97 1jspB1 HIS 1079 H 0.07 0.11 0.10 -0.55 8.41 8.14 1jspB1 HIS 1079 HA -0.04 0.25 0.87 -0.75 4.63 4.95 1jspB1 HIS 1079 HB2 -0.03 -0.03 -0.08 -0.04 3.26 3.08 1jspB1 HIS 1079 HB3 -0.05 0.00 -0.07 -0.04 3.20 3.04 1jspB1 HIS 1079 HD2 -0.04 0.00 -0.01 -0.04 6.97 6.88 1jspB1 HIS 1079 HE1 -0.01 -0.02 0.02 -0.04 7.75 7.70 1jspB1 MET 1080 H -0.04 -0.01 -0.01 -0.55 8.47 7.86 1jspB1 MET 1080 HA -0.11 0.05 0.34 -0.75 4.52 4.05 1jspB1 MET 1080 HB2 -0.21 -0.01 -0.61 -0.04 2.15 1.28 1jspB1 MET 1080 HB3 -0.27 -0.01 0.21 -0.04 2.03 1.92 1jspB1 MET 1080 HG2 -0.26 -0.00 -0.03 -0.04 2.63 2.30 1jspB1 MET 1080 HG3 -0.15 0.00 0.02 -0.04 2.56 2.40 1jspB1 MET 1080 HE3 -0.28 -0.00 -0.04 -0.04 2.10 1.74 1jspB1 ARG 1081 H -0.06 0.15 -0.05 -0.55 8.46 7.94 1jspB1 ARG 1081 HA -0.09 0.12 0.80 -0.75 4.34 4.41 1jspB1 ARG 1081 HB2 -0.00 -0.05 -0.06 -0.04 1.90 1.74 1jspB1 ARG 1081 HB3 -0.04 0.03 0.12 -0.04 1.80 1.88 1jspB1 ARG 1081 HG2 -0.05 0.08 0.01 -0.04 1.67 1.67 1jspB1 ARG 1081 HG3 -0.05 -0.14 -0.08 -0.04 1.67 1.35 1jspB1 ARG 1081 HD2 0.01 0.00 -0.01 -0.04 3.22 3.18 1jspB1 ARG 1081 HD3 -0.02 -0.02 -0.02 -0.04 3.22 3.11 1jspB1 LYS 1082 H -0.30 0.21 0.05 -0.55 8.42 7.82 1jspB1 LYS 1082 HA -0.10 0.27 0.66 -0.75 4.32 4.40 1jspB1 LYS 1082 HB2 -0.66 -0.03 0.01 -0.04 1.87 1.15 1jspB1 LYS 1082 HB3 -0.23 -0.17 0.01 -0.04 1.79 1.35 1jspB1 LYS 1082 HG2 -0.27 0.34 -0.20 -0.04 1.46 1.29 1jspB1 LYS 1082 HG3 -0.61 0.06 -0.14 -0.04 1.46 0.74 1jspB1 LYS 1082 HD2 -1.18 -0.03 -0.06 -0.04 1.69 0.37 1jspB1 LYS 1082 HD3 -0.34 -0.07 -0.18 -0.04 1.68 1.05 1jspB1 LYS 1082 HE2 -0.25 -0.03 -0.13 -0.04 2.99 2.54 1jspB1 LYS 1082 HE3 -0.27 0.06 -0.13 -0.04 2.99 2.61 1jspB1 LYS 1083 H -0.06 0.07 -0.32 -0.55 8.42 7.55 1jspB1 LYS 1083 HA 0.08 -0.03 0.61 -0.75 4.32 4.23 1jspB1 LYS 1083 HB2 0.07 -0.03 0.03 -0.04 1.87 1.89 1jspB1 LYS 1083 HB3 -0.02 0.06 0.06 -0.04 1.79 1.84 1jspB1 LYS 1083 HG2 -0.01 0.01 -0.25 -0.04 1.46 1.17 1jspB1 LYS 1083 HG3 0.08 -0.04 -0.03 -0.04 1.46 1.43 1jspB1 LYS 1083 HD2 0.03 -0.02 -0.04 -0.04 1.69 1.62 1jspB1 LYS 1083 HD3 -0.03 0.02 -0.07 -0.04 1.68 1.56 1jspB1 LYS 1083 HE2 -0.06 -0.00 -0.07 -0.04 2.99 2.81 1jspB1 LYS 1083 HE3 -0.13 0.06 -0.24 -0.04 2.99 2.64 1jspB1 ILE 1084 H 0.05 -0.01 0.08 -0.55 8.25 7.82 1jspB1 ILE 1084 HA -0.07 0.29 0.83 -0.75 4.18 4.47 1jspB1 ILE 1084 HB 0.12 -0.21 0.09 -0.04 1.89 1.84 1jspB1 ILE 1084 HG12 0.08 -0.11 0.03 -0.04 1.49 1.46 1jspB1 ILE 1084 HG13 0.09 0.04 0.01 -0.04 1.21 1.30 1jspB1 ILE 1084 HG23 0.10 0.07 0.02 -0.04 0.93 1.07 1jspB1 ILE 1084 HD13 0.03 0.08 -0.69 -0.04 0.88 0.25 1jspB1 PHE 1085 H 0.12 0.01 -0.02 -0.55 8.34 7.90 1jspB1 PHE 1085 HA 0.03 0.13 0.44 -0.75 4.62 4.47 1jspB1 PHE 1085 HB2 0.03 -0.02 -0.37 -0.04 3.15 2.75 1jspB1 PHE 1085 HB3 0.02 -0.11 0.11 -0.04 3.06 3.05 1jspB1 PHE 1085 HD2 0.02 -0.06 -0.01 -0.04 7.28 7.19 1jspB1 PHE 1085 HE2 0.02 -0.03 0.02 -0.04 7.38 7.35 1jspB1 PHE 1085 HZ 0.01 -0.03 0.02 -0.04 7.32 7.29 1jspB1 LYS 1086 H 0.23 0.17 0.15 -0.55 8.42 8.42 1jspB1 LYS 1086 HA 0.11 0.31 0.94 -0.75 4.32 4.92 1jspB1 LYS 1086 HB2 0.07 0.00 0.05 -0.04 1.87 1.95 1jspB1 LYS 1086 HB3 0.05 -0.18 0.04 -0.04 1.79 1.66 1jspB1 LYS 1086 HG2 0.07 0.06 0.14 -0.04 1.46 1.68 1jspB1 LYS 1086 HG3 0.10 0.09 -0.12 -0.04 1.46 1.49 1jspB1 LYS 1086 HD2 0.03 0.06 0.01 -0.04 1.69 1.75 1jspB1 LYS 1086 HD3 0.01 -0.05 0.02 -0.04 1.68 1.62 1jspB1 LYS 1086 HE2 0.03 0.01 0.08 -0.04 2.99 3.07 1jspB1 LYS 1086 HE3 0.02 0.05 0.03 -0.04 2.99 3.05 1jspB1 PRO 1087 HA 0.06 0.07 0.26 -0.51 4.44 4.32 1jspB1 PRO 1087 HB2 0.02 0.06 0.04 -0.04 2.28 2.36 1jspB1 PRO 1087 HB3 0.03 0.06 0.09 -0.04 2.02 2.16 1jspB1 PRO 1087 HG2 0.03 0.10 0.11 -0.04 2.03 2.23 1jspB1 PRO 1087 HG3 0.05 0.06 0.10 -0.04 2.03 2.20 1jspB1 PRO 1087 HD2 0.05 0.11 0.25 -0.04 3.68 4.04 1jspB1 PRO 1087 HD3 0.07 0.22 0.24 -0.04 3.65 4.13 1jspB1 GLU 1088 H 0.03 0.11 -0.23 -0.55 8.60 7.96 1jspB1 GLU 1088 HA 0.01 0.16 0.53 -0.75 4.29 4.23 1jspB1 GLU 1088 HB2 0.01 0.07 0.10 -0.04 2.09 2.22 1jspB1 GLU 1088 HB3 0.01 -0.09 0.14 -0.04 1.99 2.01 1jspB1 GLU 1088 HG2 -0.00 0.01 -0.11 -0.04 2.34 2.19 1jspB1 GLU 1088 HG3 -0.00 -0.00 -0.09 -0.04 2.34 2.21 1jspB1 GLU 1089 H 0.03 0.08 -0.03 -0.55 8.60 8.13 1jspB1 GLU 1089 HA 0.01 0.06 0.38 -0.75 4.29 3.99 1jspB1 GLU 1089 HB2 0.07 -0.06 0.16 -0.04 2.09 2.22 1jspB1 GLU 1089 HB3 0.04 0.09 0.08 -0.04 1.99 2.16 1jspB1 GLU 1089 HG2 -0.07 0.08 0.06 -0.04 2.34 2.37 1jspB1 GLU 1089 HG3 -0.02 0.01 0.08 -0.04 2.34 2.37 1jspB1 LEU 1090 H 0.05 0.22 -0.82 -0.55 8.37 7.28 1jspB1 LEU 1090 HA 0.06 0.03 0.47 -0.75 4.35 4.16 1jspB1 LEU 1090 HB2 0.05 0.15 0.09 -0.04 1.64 1.89 1jspB1 LEU 1090 HB3 0.06 0.35 0.04 -0.04 1.64 2.05 1jspB1 LEU 1090 HG 0.10 0.04 -0.04 -0.04 1.64 1.70 1jspB1 LEU 1090 HD13 0.10 -0.05 -0.28 -0.04 0.93 0.67 1jspB1 LEU 1090 HD23 0.10 -0.00 0.05 -0.04 0.89 1.00 1jspB1 ARG 1091 H 0.01 0.39 0.08 -0.55 8.46 8.39 1jspB1 ARG 1091 HA -0.04 0.01 0.42 -0.75 4.34 3.97 1jspB1 ARG 1091 HB2 -0.00 0.15 0.34 -0.04 1.90 2.35 1jspB1 ARG 1091 HB3 -0.02 -0.01 0.06 -0.04 1.80 1.79 1jspB1 ARG 1091 HG2 -0.03 -0.08 0.12 -0.04 1.67 1.65 1jspB1 ARG 1091 HG3 -0.01 -0.03 0.11 -0.04 1.67 1.70 1jspB1 ARG 1091 HD2 -0.04 0.08 0.09 -0.04 3.22 3.30 1jspB1 ARG 1091 HD3 -0.04 -0.08 -0.05 -0.04 3.22 3.01 1jspB1 GLN 1092 H 0.01 0.33 -0.41 -0.55 8.47 7.85 1jspB1 GLN 1092 HA 0.00 0.02 0.36 -0.75 4.36 3.99 1jspB1 GLN 1092 HB2 0.01 -0.06 0.08 -0.04 2.15 2.13 1jspB1 GLN 1092 HB3 0.02 0.26 0.23 -0.04 2.02 2.48 1jspB1 GLN 1092 HG2 0.01 -0.03 0.01 -0.04 2.40 2.34 1jspB1 GLN 1092 HG3 0.01 0.03 -0.23 -0.04 2.39 2.17 1jspB1 GLN 1092 HE21 0.01 0.01 0.02 -0.04 6.97 6.97 1jspB1 GLN 1092 HE22 0.01 -0.01 0.02 -0.04 7.69 7.66 1jspB1 ALA 1093 H 0.03 0.46 0.09 -0.55 8.40 8.43 1jspB1 ALA 1093 HA 0.04 0.01 0.46 -0.75 4.34 4.09 1jspB1 ALA 1093 HB3 0.06 0.02 0.17 -0.04 1.41 1.61 1jspB1 LEU 1094 H -0.00 0.78 -0.14 -0.55 8.37 8.46 1jspB1 LEU 1094 HA -0.03 -0.07 0.34 -0.75 4.35 3.84 1jspB1 LEU 1094 HB2 -0.09 0.15 0.15 -0.04 1.64 1.81 1jspB1 LEU 1094 HB3 -0.30 -0.09 0.01 -0.04 1.64 1.21 1jspB1 LEU 1094 HG -0.01 0.03 0.07 -0.04 1.64 1.68 1jspB1 LEU 1094 HD13 -0.07 -0.03 -0.12 -0.04 0.93 0.67 1jspB1 LEU 1094 HD23 -0.34 -0.04 -0.05 -0.04 0.89 0.43 1jspB1 MET 1095 H -0.01 0.40 -0.51 -0.55 8.47 7.80 1jspB1 MET 1095 HA -0.00 -0.04 0.36 -0.75 4.52 4.09 1jspB1 MET 1095 HB2 -0.00 0.27 0.33 -0.04 2.15 2.70 1jspB1 MET 1095 HB3 0.01 -0.04 0.13 -0.04 2.03 2.09 1jspB1 MET 1095 HG2 0.00 -0.05 0.06 -0.04 2.63 2.60 1jspB1 MET 1095 HG3 -0.00 -0.02 0.04 -0.04 2.56 2.54 1jspB1 MET 1095 HE3 0.03 -0.01 -0.13 -0.04 2.10 1.95 1jspB1 PRO 1096 HA 0.04 0.03 0.46 -0.51 4.44 4.46 1jspB1 PRO 1096 HB2 0.04 0.03 0.04 -0.04 2.28 2.35 1jspB1 PRO 1096 HB3 0.03 -0.01 0.13 -0.04 2.02 2.12 1jspB1 PRO 1096 HG2 0.04 0.21 0.25 -0.04 2.03 2.49 1jspB1 PRO 1096 HG3 0.03 -0.03 0.12 -0.04 2.03 2.11 1jspB1 PRO 1096 HD2 0.02 0.10 -0.07 -0.04 3.68 3.70 1jspB1 PRO 1096 HD3 0.02 0.08 0.24 -0.04 3.65 3.96 1jspB1 THR 1097 H 0.07 0.56 -0.15 -0.55 8.28 8.22 1jspB1 THR 1097 HA 0.12 -0.03 0.38 -0.75 4.39 4.11 1jspB1 THR 1097 HB 0.14 0.15 -0.06 -0.04 4.32 4.51 1jspB1 THR 1097 HG23 0.17 0.06 -0.02 -0.04 1.22 1.39 1jspB1 LEU 1098 H 0.08 0.31 -0.89 -0.55 8.37 7.32 1jspB1 LEU 1098 HA 0.18 -0.17 0.53 -0.75 4.35 4.13 1jspB1 LEU 1098 HB2 0.03 0.25 0.38 -0.04 1.64 2.26 1jspB1 LEU 1098 HB3 0.10 -0.01 0.06 -0.04 1.64 1.75 1jspB1 LEU 1098 HG 0.05 -0.12 0.07 -0.04 1.64 1.59 1jspB1 LEU 1098 HD13 -0.09 0.01 -0.04 -0.04 0.93 0.77 1jspB1 LEU 1098 HD23 -0.07 -0.01 -0.07 -0.04 0.89 0.70 1jspB1 GLU 1099 H 0.08 0.49 0.08 -0.55 8.60 8.70 1jspB1 GLU 1099 HA 0.06 0.17 0.35 -0.75 4.29 4.12 1jspB1 GLU 1099 HB2 0.04 -0.06 0.07 -0.04 2.09 2.10 1jspB1 GLU 1099 HB3 0.05 -0.03 0.13 -0.04 1.99 2.10 1jspB1 GLU 1099 HG2 0.05 -0.09 0.24 -0.04 2.34 2.49 1jspB1 GLU 1099 HG3 0.06 0.08 -0.00 -0.04 2.34 2.43 1jspB1 ALA 1100 H 0.10 0.25 -0.68 -0.55 8.40 7.52 1jspB1 ALA 1100 HA 0.07 0.04 0.38 -0.75 4.34 4.07 1jspB1 ALA 1100 HB3 0.09 0.01 -0.00 -0.04 1.41 1.47 1jspB1 LEU 1101 H 0.18 0.61 -0.02 -0.55 8.37 8.60 1jspB1 LEU 1101 HA 0.20 -0.03 0.46 -0.75 4.35 4.22 1jspB1 LEU 1101 HB2 0.31 0.03 0.16 -0.04 1.64 2.10 1jspB1 LEU 1101 HB3 0.22 -0.06 0.20 -0.04 1.64 1.96 1jspB1 LEU 1101 HG 0.37 -0.01 -0.03 -0.04 1.64 1.93 1jspB1 LEU 1101 HD13 -0.11 -0.01 -0.06 -0.04 0.93 0.71 1jspB1 LEU 1101 HD23 -0.07 -0.01 -0.22 -0.04 0.89 0.54 1jspB1 TYR 1102 H 0.23 0.15 0.13 -0.55 8.29 8.24 1jspB1 TYR 1102 HA -0.10 -0.11 0.45 -0.75 4.56 4.04 1jspB1 TYR 1102 HB2 0.01 -0.12 0.17 -0.04 3.06 3.09 1jspB1 TYR 1102 HB3 0.00 0.10 0.17 -0.04 2.98 3.22 1jspB1 TYR 1102 HD2 -0.07 -0.02 -0.02 -0.04 7.15 7.00 1jspB1 TYR 1102 HE2 -0.05 0.03 -0.06 -0.04 6.85 6.74 1jspB1 ARG 1103 H -0.10 0.14 0.21 -0.55 8.46 8.16 1jspB1 ARG 1103 HA -0.09 0.18 0.81 -0.75 4.34 4.49 1jspB1 ARG 1103 HB2 0.02 0.31 -0.50 -0.04 1.90 1.69 1jspB1 ARG 1103 HB3 0.00 -0.23 -0.08 -0.04 1.80 1.45 1jspB1 ARG 1103 HG2 -0.02 -0.10 -0.07 -0.04 1.67 1.44 1jspB1 ARG 1103 HG3 0.00 0.10 0.08 -0.04 1.67 1.81 1jspB1 ARG 1103 HD2 0.03 0.09 0.01 -0.04 3.22 3.31 1jspB1 ARG 1103 HD3 0.02 -0.14 -0.07 -0.04 3.22 3.00 1jspB1 GLN 1104 H -0.08 0.06 0.14 -0.55 8.47 8.04 1jspB1 GLN 1104 HA -0.02 -0.30 0.28 -0.75 4.36 3.57 1jspB1 GLN 1104 HB2 -0.20 -0.05 -0.19 -0.04 2.15 1.67 1jspB1 GLN 1104 HB3 -0.12 0.28 0.18 -0.04 2.02 2.32 1jspB1 GLN 1104 HG2 -0.04 -0.04 -0.06 -0.04 2.40 2.23 1jspB1 GLN 1104 HG3 -0.04 0.16 -0.11 -0.04 2.39 2.37 1jspB1 GLN 1104 HE21 -0.03 0.15 0.08 -0.04 6.97 7.13 1jspB1 GLN 1104 HE22 -0.05 -0.08 0.01 -0.04 7.69 7.54 1jspB1 ASP 1105 H 0.03 -0.16 0.00 -0.55 8.40 7.72 1jspB1 ASP 1105 HA 0.00 0.26 0.70 -0.75 4.63 4.84 1jspB1 ASP 1105 HB2 -0.00 0.20 -0.47 -0.04 2.71 2.39 1jspB1 ASP 1105 HB3 0.02 -0.06 0.01 -0.04 2.70 2.63 1jspB1 PRO 1106 HA 0.02 0.17 -0.11 -0.51 4.44 4.01 1jspB1 PRO 1106 HB2 0.05 0.12 0.08 -0.04 2.28 2.49 1jspB1 PRO 1106 HB3 0.02 0.07 -0.01 -0.04 2.02 2.06 1jspB1 PRO 1106 HG2 0.06 0.06 -0.05 -0.04 2.03 2.06 1jspB1 PRO 1106 HG3 0.03 0.05 0.02 -0.04 2.03 2.09 1jspB1 PRO 1106 HD2 0.05 0.02 0.09 -0.04 3.68 3.81 1jspB1 PRO 1106 HD3 0.03 0.21 0.45 -0.04 3.65 4.30 1jspB1 GLU 1107 H 0.07 0.21 -0.14 -0.55 8.60 8.19 1jspB1 GLU 1107 HA 0.19 0.04 0.43 -0.75 4.29 4.19 1jspB1 GLU 1107 HB2 0.14 -0.03 0.11 -0.04 2.09 2.26 1jspB1 GLU 1107 HB3 0.22 0.04 0.16 -0.04 1.99 2.37 1jspB1 GLU 1107 HG2 0.09 0.02 0.04 -0.04 2.34 2.45 1jspB1 GLU 1107 HG3 0.07 0.01 -0.05 -0.04 2.34 2.33 1jspB1 SER 1108 H 0.08 -0.24 -0.52 -0.55 8.46 7.23 1jspB1 SER 1108 HA 0.32 0.16 0.63 -0.75 4.49 4.84 1jspB1 SER 1108 HB2 -0.08 -0.16 0.23 -0.04 3.95 3.89 1jspB1 SER 1108 HB3 -0.09 0.04 0.21 -0.04 3.93 4.05 1jspB1 LEU 1109 H 0.22 0.47 -0.59 -0.55 8.37 7.93 1jspB1 LEU 1109 HA 0.01 -0.21 0.42 -0.75 4.35 3.82 1jspB1 LEU 1109 HB2 0.01 0.16 -0.09 -0.04 1.64 1.67 1jspB1 LEU 1109 HB3 0.05 0.17 -0.01 -0.04 1.64 1.81 1jspB1 LEU 1109 HG -0.00 -0.06 -0.04 -0.04 1.64 1.50 1jspB1 LEU 1109 HD13 -0.00 -0.01 -0.00 -0.04 0.93 0.88 1jspB1 LEU 1109 HD23 0.03 -0.00 -0.04 -0.04 0.89 0.83 1jspB1 PRO 1110 HA -0.10 0.07 0.32 -0.51 4.44 4.23 1jspB1 PRO 1110 HB2 -0.46 -0.04 0.07 -0.04 2.28 1.81 1jspB1 PRO 1110 HB3 -0.18 0.07 0.13 -0.04 2.02 1.99 1jspB1 PRO 1110 HG2 -1.06 0.02 0.08 -0.04 2.03 1.02 1jspB1 PRO 1110 HG3 -0.18 0.08 0.12 -0.04 2.03 2.00 1jspB1 PRO 1110 HD2 0.09 0.05 0.36 -0.04 3.68 4.14 1jspB1 PRO 1110 HD3 -0.02 0.12 0.24 -0.04 3.65 3.96 1jspB1 PHE 1111 H -0.12 -0.00 0.12 -0.55 8.34 7.78 1jspB1 PHE 1111 HA -0.22 0.16 0.46 -0.75 4.62 4.27 1jspB1 PHE 1111 HB2 -0.03 0.20 -0.51 -0.04 3.15 2.77 1jspB1 PHE 1111 HB3 -0.03 -0.09 -0.10 -0.04 3.06 2.80 1jspB1 PHE 1111 HD2 0.07 0.07 -0.06 -0.04 7.28 7.32 1jspB1 PHE 1111 HE2 -0.04 -0.00 0.00 -0.04 7.38 7.29 1jspB1 PHE 1111 HZ -0.74 0.04 -0.05 -0.04 7.32 6.52 1jspB1 ARG 1112 H 0.10 0.20 0.13 -0.55 8.46 8.34 1jspB1 ARG 1112 HA 0.12 0.00 0.86 -0.75 4.34 4.57 1jspB1 ARG 1112 HB2 0.06 -0.30 0.16 -0.04 1.90 1.78 1jspB1 ARG 1112 HB3 0.08 0.09 0.11 -0.04 1.80 2.04 1jspB1 ARG 1112 HG2 0.02 0.01 -0.09 -0.04 1.67 1.56 1jspB1 ARG 1112 HG3 0.02 0.06 0.05 -0.04 1.67 1.76 1jspB1 ARG 1112 HD2 0.03 0.02 0.01 -0.04 3.22 3.24 1jspB1 ARG 1112 HD3 0.04 0.03 -0.02 -0.04 3.22 3.23 1jspB1 GLN 1113 H -0.06 -0.03 -0.55 -0.55 8.47 7.28 1jspB1 GLN 1113 HA -0.03 0.11 0.43 -0.75 4.36 4.11 1jspB1 GLN 1113 HB2 -0.12 0.01 0.10 -0.04 2.15 2.09 1jspB1 GLN 1113 HB3 -0.06 0.09 -0.05 -0.04 2.02 1.96 1jspB1 GLN 1113 HG2 -0.12 -0.29 0.05 -0.04 2.40 2.00 1jspB1 GLN 1113 HG3 -0.16 0.06 0.04 -0.04 2.39 2.29 1jspB1 GLN 1113 HE21 -0.06 -0.06 0.02 -0.04 6.97 6.82 1jspB1 GLN 1113 HE22 -0.04 0.06 -0.00 -0.04 7.69 7.67 1jspB1 PRO 1114 HA 0.01 0.11 0.37 -0.51 4.44 4.42 1jspB1 PRO 1114 HB2 -0.00 -0.03 0.14 -0.04 2.28 2.34 1jspB1 PRO 1114 HB3 0.01 0.04 0.08 -0.04 2.02 2.10 1jspB1 PRO 1114 HG2 -0.01 0.02 0.17 -0.04 2.03 2.17 1jspB1 PRO 1114 HG3 -0.00 0.03 0.12 -0.04 2.03 2.15 1jspB1 PRO 1114 HD2 -0.02 0.04 0.21 -0.04 3.68 3.87 1jspB1 PRO 1114 HD3 -0.00 0.35 0.38 -0.04 3.65 4.33 1jspB1 VAL 1115 H -0.00 0.33 0.18 -0.55 8.24 8.19 1jspB1 VAL 1115 HA -0.08 0.15 0.62 -0.75 4.13 4.06 1jspB1 VAL 1115 HB -0.06 -0.00 -0.01 -0.04 2.12 2.01 1jspB1 VAL 1115 HG13 0.02 0.03 -0.06 -0.04 0.97 0.92 1jspB1 VAL 1115 HG23 -0.27 0.00 0.09 -0.04 0.95 0.73 1jspB1 ASP 1116 H -0.01 0.00 -0.65 -0.55 8.40 7.19 1jspB1 ASP 1116 HA 0.09 0.11 0.27 -0.75 4.63 4.34 1jspB1 ASP 1116 HB2 0.02 0.10 -0.02 -0.04 2.71 2.76 1jspB1 ASP 1116 HB3 0.02 0.01 0.01 -0.04 2.70 2.70 1jspB1 PRO 1117 HA -0.06 0.03 0.45 -0.51 4.44 4.35 1jspB1 PRO 1117 HB2 0.13 0.03 0.27 -0.04 2.28 2.68 1jspB1 PRO 1117 HB3 0.02 0.08 0.16 -0.04 2.02 2.24 1jspB1 PRO 1117 HG2 0.06 0.02 0.08 -0.04 2.03 2.15 1jspB1 PRO 1117 HG3 -0.25 0.09 0.10 -0.04 2.03 1.94 1jspB1 PRO 1117 HD2 0.02 0.07 0.11 -0.04 3.68 3.84 1jspB1 PRO 1117 HD3 0.08 0.17 0.15 -0.04 3.65 4.02 1jspB1 GLN 1118 H -0.03 0.59 -0.22 -0.55 8.47 8.27 1jspB1 GLN 1118 HA 0.02 0.23 0.82 -0.75 4.36 4.68 1jspB1 GLN 1118 HB2 0.01 -0.04 -0.33 -0.04 2.15 1.76 1jspB1 GLN 1118 HB3 -0.00 -0.08 0.03 -0.04 2.02 1.93 1jspB1 GLN 1118 HG2 0.01 -0.00 -0.08 -0.04 2.40 2.29 1jspB1 GLN 1118 HG3 0.02 0.08 0.03 -0.04 2.39 2.48 1jspB1 GLN 1118 HE21 0.01 0.00 -0.03 -0.04 6.97 6.91 1jspB1 GLN 1118 HE22 0.02 -0.01 -0.03 -0.04 7.69 7.62 1jspB1 LEU 1119 H -0.02 0.15 0.07 -0.55 8.37 8.03 1jspB1 LEU 1119 HA -0.01 0.10 0.47 -0.75 4.35 4.15 1jspB1 LEU 1119 HB2 -0.02 0.02 0.06 -0.04 1.64 1.66 1jspB1 LEU 1119 HB3 -0.01 -0.02 0.10 -0.04 1.64 1.66 1jspB1 LEU 1119 HG -0.04 -0.20 0.07 -0.04 1.64 1.43 1jspB1 LEU 1119 HD13 -0.04 0.02 -0.16 -0.04 0.93 0.71 1jspB1 LEU 1119 HD23 -0.02 0.01 0.08 -0.04 0.89 0.91 1jspB1 LEU 1120 H -0.05 0.02 -0.30 -0.55 8.37 7.49 1jspB1 LEU 1120 HA -0.04 0.10 0.24 -0.75 4.35 3.90 1jspB1 LEU 1120 HB2 -0.04 0.09 -0.59 -0.04 1.64 1.06 1jspB1 LEU 1120 HB3 -0.07 -0.04 0.04 -0.04 1.64 1.53 1jspB1 LEU 1120 HG -0.03 0.02 0.01 -0.04 1.64 1.60 1jspB1 LEU 1120 HD13 -0.02 0.02 0.04 -0.04 0.93 0.94 1jspB1 LEU 1120 HD23 -0.04 -0.02 -0.03 -0.04 0.89 0.76 1jspB1 GLY 1121 H -0.05 0.10 -0.12 -0.55 8.43 7.81 1jspB1 GLY 1121 HA2 -0.29 0.14 0.29 -0.51 4.01 3.64 1jspB1 GLY 1121 HA3 -0.08 -0.02 0.29 -0.51 4.01 3.70 1jspB1 ILE 1122 H -0.49 0.10 0.18 -0.55 8.25 7.48 1jspB1 ILE 1122 HA -0.09 0.05 0.29 -0.75 4.18 3.68 1jspB1 ILE 1122 HB -0.08 0.00 0.10 -0.04 1.89 1.87 1jspB1 ILE 1122 HG12 -0.33 -0.01 -0.00 -0.04 1.49 1.11 1jspB1 ILE 1122 HG13 -0.57 -0.09 -0.06 -0.04 1.21 0.45 1jspB1 ILE 1122 HG23 -0.23 0.03 0.08 -0.04 0.93 0.77 1jspB1 ILE 1122 HD13 -0.10 -0.01 -0.18 -0.04 0.88 0.55 1jspB1 PRO 1123 HA 0.03 0.02 0.34 -0.51 4.44 4.31 1jspB1 PRO 1123 HB2 0.06 -0.01 0.08 -0.04 2.28 2.38 1jspB1 PRO 1123 HB3 0.06 0.02 0.07 -0.04 2.02 2.14 1jspB1 PRO 1123 HG2 0.09 0.04 0.08 -0.04 2.03 2.20 1jspB1 PRO 1123 HG3 0.04 0.05 0.09 -0.04 2.03 2.17 1jspB1 PRO 1123 HD2 0.01 0.07 0.18 -0.04 3.68 3.90 1jspB1 PRO 1123 HD3 -0.00 0.16 0.16 -0.04 3.65 3.92 1jspB1 ASP 1124 H 0.06 0.13 0.13 -0.55 8.40 8.17 1jspB1 ASP 1124 HA 0.13 0.01 0.41 -0.75 4.63 4.43 1jspB1 ASP 1124 HB2 0.03 0.07 -0.59 -0.04 2.71 2.18 1jspB1 ASP 1124 HB3 0.03 -0.13 0.15 -0.04 2.70 2.70 1jspB1 TYR 1125 H -0.04 0.44 0.31 -0.55 8.29 8.45 1jspB1 TYR 1125 HA -0.22 0.01 0.36 -0.75 4.56 3.96 1jspB1 TYR 1125 HB2 -0.12 0.27 -0.54 -0.04 3.06 2.63 1jspB1 TYR 1125 HB3 -0.22 0.11 0.24 -0.04 2.98 3.07 1jspB1 TYR 1125 HD2 -0.27 0.00 0.00 -0.04 7.15 6.85 1jspB1 TYR 1125 HE2 -0.10 -0.02 -0.07 -0.04 6.85 6.61 1jspB1 PHE 1126 H 0.24 0.83 -0.19 -0.55 8.34 8.66 1jspB1 PHE 1126 HA -0.11 0.16 0.20 -0.75 4.62 4.11 1jspB1 PHE 1126 HB2 -0.00 -0.02 0.02 -0.04 3.15 3.11 1jspB1 PHE 1126 HB3 -0.02 -0.01 -0.01 -0.04 3.06 2.98 1jspB1 PHE 1126 HD2 0.01 0.08 0.12 -0.04 7.28 7.45 1jspB1 PHE 1126 HE2 0.03 0.00 0.08 -0.04 7.38 7.45 1jspB1 PHE 1126 HZ 0.03 -0.01 0.06 -0.04 7.32 7.37 1jspB1 ASP 1127 H 0.03 -0.04 -0.91 -0.55 8.40 6.94 1jspB1 ASP 1127 HA 0.04 0.16 0.62 -0.75 4.63 4.70 1jspB1 ASP 1127 HB2 0.06 -0.03 -0.05 -0.04 2.71 2.65 1jspB1 ASP 1127 HB3 0.03 -0.03 -0.07 -0.04 2.70 2.59 1jspB1 ILE 1128 H -0.15 0.50 -0.15 -0.55 8.25 7.90 1jspB1 ILE 1128 HA 0.01 0.20 0.89 -0.75 4.18 4.52 1jspB1 ILE 1128 HB 0.03 -0.03 0.01 -0.04 1.89 1.86 1jspB1 ILE 1128 HG12 -0.22 -0.19 0.17 -0.04 1.49 1.21 1jspB1 ILE 1128 HG13 -0.38 0.09 0.09 -0.04 1.21 0.97 1jspB1 ILE 1128 HG23 -0.01 0.01 -0.28 -0.04 0.93 0.61 1jspB1 ILE 1128 HD13 -0.31 0.01 -0.03 -0.04 0.88 0.51 1jspB1 VAL 1129 H -0.48 0.88 0.17 -0.55 8.24 8.26 1jspB1 VAL 1129 HA -0.24 0.11 0.83 -0.75 4.13 4.07 1jspB1 VAL 1129 HB -2.20 0.00 0.09 -0.04 2.12 -0.03 1jspB1 VAL 1129 HG13 -0.27 -0.03 -0.17 -0.04 0.97 0.46 1jspB1 VAL 1129 HG23 -0.14 0.02 -0.22 -0.04 0.95 0.57 1jspB1 LYS 1130 H -0.14 0.19 -0.04 -0.55 8.42 7.87 1jspB1 LYS 1130 HA -0.15 0.12 0.55 -0.75 4.32 4.08 1jspB1 LYS 1130 HB2 -0.04 -0.02 0.03 -0.04 1.87 1.79 1jspB1 LYS 1130 HB3 0.01 -0.00 0.06 -0.04 1.79 1.82 1jspB1 LYS 1130 HG2 0.04 0.03 0.01 -0.04 1.46 1.50 1jspB1 LYS 1130 HG3 -0.05 -0.01 -0.19 -0.04 1.46 1.17 1jspB1 LYS 1130 HD2 -0.02 -0.04 -0.03 -0.04 1.69 1.56 1jspB1 LYS 1130 HD3 0.00 0.01 -0.05 -0.04 1.68 1.60 1jspB1 LYS 1130 HE2 -0.07 -0.13 -0.36 -0.04 2.99 2.39 1jspB1 LYS 1130 HE3 -0.01 -0.00 -0.12 -0.04 2.99 2.82 1jspB1 ASN 1131 H -0.11 0.00 -0.26 -0.55 8.53 7.61 1jspB1 ASN 1131 HA -0.05 0.18 0.60 -0.75 4.76 4.73 1jspB1 ASN 1131 HB2 -0.03 -0.09 -0.15 -0.04 2.88 2.57 1jspB1 ASN 1131 HB3 -0.02 -0.03 0.06 -0.04 2.79 2.75 1jspB1 ASN 1131 HD21 -0.00 -0.02 -0.02 -0.04 7.03 6.94 1jspB1 ASN 1131 HD22 0.01 -0.03 0.01 -0.04 7.74 7.69 1jspB1 PRO 1132 HA -0.01 0.07 0.44 -0.51 4.44 4.44 1jspB1 PRO 1132 HB2 0.06 0.06 -0.08 -0.04 2.28 2.28 1jspB1 PRO 1132 HB3 0.09 0.04 -0.01 -0.04 2.02 2.10 1jspB1 PRO 1132 HG2 0.05 -0.03 -0.02 -0.04 2.03 1.99 1jspB1 PRO 1132 HG3 0.19 0.08 -0.08 -0.04 2.03 2.19 1jspB1 PRO 1132 HD2 -0.02 0.12 0.08 -0.04 3.68 3.81 1jspB1 PRO 1132 HD3 -0.12 0.22 -0.22 -0.04 3.65 3.49 1jspB1 MET 1133 H 0.00 0.15 0.13 -0.55 8.47 8.21 1jspB1 MET 1133 HA 0.01 0.21 0.82 -0.75 4.52 4.80 1jspB1 MET 1133 HB2 -0.04 0.06 0.00 -0.04 2.15 2.13 1jspB1 MET 1133 HB3 -0.02 -0.12 0.08 -0.04 2.03 1.93 1jspB1 MET 1133 HG2 -0.07 -0.03 -0.03 -0.04 2.63 2.47 1jspB1 MET 1133 HG3 -0.01 -0.05 0.07 -0.04 2.56 2.52 1jspB1 MET 1133 HE3 -0.04 -0.05 -0.11 -0.04 2.10 1.86 1jspB1 ASP 1134 H 0.01 0.14 0.21 -0.55 8.40 8.22 1jspB1 ASP 1134 HA 0.08 0.33 0.83 -0.75 4.63 5.11 1jspB1 ASP 1134 HB2 0.03 -0.16 0.13 -0.04 2.71 2.67 1jspB1 ASP 1134 HB3 0.05 0.07 0.23 -0.04 2.70 3.01 1jspB1 LEU 1135 H 0.19 0.27 -0.05 -0.55 8.37 8.24 1jspB1 LEU 1135 HA -0.05 0.08 0.32 -0.75 4.35 3.94 1jspB1 LEU 1135 HB2 -0.09 -0.00 -0.03 -0.04 1.64 1.47 1jspB1 LEU 1135 HB3 -0.05 0.07 -0.04 -0.04 1.64 1.57 1jspB1 LEU 1135 HG -0.03 0.01 0.03 -0.04 1.64 1.60 1jspB1 LEU 1135 HD13 -0.36 0.00 -0.10 -0.04 0.93 0.44 1jspB1 LEU 1135 HD23 -1.32 0.02 -0.04 -0.04 0.89 -0.49 1jspB1 SER 1136 H 0.06 -0.03 -0.61 -0.55 8.46 7.33 1jspB1 SER 1136 HA 0.12 0.20 0.62 -0.75 4.49 4.68 1jspB1 SER 1136 HB2 0.05 -0.07 0.08 -0.04 3.95 3.97 1jspB1 SER 1136 HB3 0.04 0.06 -0.03 -0.04 3.93 3.97 1jspB1 THR 1137 H 0.03 0.19 -0.13 -0.55 8.28 7.82 1jspB1 THR 1137 HA 0.04 0.15 0.44 -0.75 4.39 4.27 1jspB1 THR 1137 HB 0.02 0.01 0.35 -0.04 4.32 4.66 1jspB1 THR 1137 HG23 0.06 0.02 -0.08 -0.04 1.22 1.17 1jspB1 ILE 1138 H 0.01 0.27 0.11 -0.55 8.25 8.09 1jspB1 ILE 1138 HA 0.19 0.06 0.32 -0.75 4.18 3.99 1jspB1 ILE 1138 HB -0.07 -0.00 0.05 -0.04 1.89 1.83 1jspB1 ILE 1138 HG12 0.15 0.04 -0.22 -0.04 1.49 1.42 1jspB1 ILE 1138 HG13 -0.09 -0.01 0.01 -0.04 1.21 1.08 1jspB1 ILE 1138 HG23 -0.06 -0.02 -0.13 -0.04 0.93 0.68 1jspB1 ILE 1138 HD13 -0.13 0.03 -0.13 -0.04 0.88 0.61 1jspB1 LYS 1139 H -0.09 0.10 -0.72 -0.55 8.42 7.15 1jspB1 LYS 1139 HA -0.30 0.11 0.53 -0.75 4.32 3.90 1jspB1 LYS 1139 HB2 -0.47 0.17 0.11 -0.04 1.87 1.63 1jspB1 LYS 1139 HB3 -2.11 0.01 0.03 -0.04 1.79 -0.31 1jspB1 LYS 1139 HG2 -0.19 -0.26 -0.07 -0.04 1.46 0.90 1jspB1 LYS 1139 HG3 -0.15 0.07 0.11 -0.04 1.46 1.45 1jspB1 LYS 1139 HD2 -0.78 0.06 0.02 -0.04 1.69 0.96 1jspB1 LYS 1139 HD3 -0.16 -0.02 -0.13 -0.04 1.68 1.34 1jspB1 LYS 1139 HE2 -0.05 -0.04 -0.07 -0.04 2.99 2.79 1jspB1 LYS 1139 HE3 0.16 0.01 -0.06 -0.04 2.99 3.05 1jspB1 ARG 1140 H -0.08 0.29 -0.28 -0.55 8.46 7.84 1jspB1 ARG 1140 HA -0.05 0.04 0.42 -0.75 4.34 3.99 1jspB1 ARG 1140 HB2 0.01 0.10 0.26 -0.04 1.90 2.23 1jspB1 ARG 1140 HB3 0.00 0.07 0.27 -0.04 1.80 2.10 1jspB1 ARG 1140 HG2 0.00 -0.03 0.02 -0.04 1.67 1.62 1jspB1 ARG 1140 HG3 -0.02 -0.06 -0.02 -0.04 1.67 1.53 1jspB1 ARG 1140 HD2 -0.00 -0.02 0.10 -0.04 3.22 3.26 1jspB1 ARG 1140 HD3 0.02 0.02 0.08 -0.04 3.22 3.30 1jspB1 LYS 1141 H 0.01 0.32 -0.60 -0.55 8.42 7.59 1jspB1 LYS 1141 HA -0.11 0.11 0.66 -0.75 4.32 4.23 1jspB1 LYS 1141 HB2 0.18 0.12 -0.00 -0.04 1.87 2.13 1jspB1 LYS 1141 HB3 -0.51 -0.11 0.04 -0.04 1.79 1.17 1jspB1 LYS 1141 HG2 0.01 -0.03 -0.15 -0.04 1.46 1.25 1jspB1 LYS 1141 HG3 0.22 0.01 -0.13 -0.04 1.46 1.52 1jspB1 LYS 1141 HD2 0.04 -0.00 -0.06 -0.04 1.69 1.63 1jspB1 LYS 1141 HD3 -0.22 -0.06 -0.02 -0.04 1.68 1.34 1jspB1 LYS 1141 HE2 -0.07 -0.00 -0.04 -0.04 2.99 2.84 1jspB1 LYS 1141 HE3 -0.01 0.02 -0.10 -0.04 2.99 2.86 1jspB1 LEU 1142 H -0.05 0.32 -0.36 -0.55 8.37 7.74 1jspB1 LEU 1142 HA -0.05 -0.10 0.33 -0.75 4.35 3.77 1jspB1 LEU 1142 HB2 -0.16 0.18 0.28 -0.04 1.64 1.91 1jspB1 LEU 1142 HB3 -0.15 0.03 -0.02 -0.04 1.64 1.46 1jspB1 LEU 1142 HG -0.36 0.00 0.00 -0.04 1.64 1.24 1jspB1 LEU 1142 HD13 0.17 -0.05 -0.03 -0.04 0.93 0.98 1jspB1 LEU 1142 HD23 -0.11 -0.00 -0.06 -0.04 0.89 0.67 1jspB1 ASP 1143 H -0.08 0.17 -0.71 -0.55 8.40 7.23 1jspB1 ASP 1143 HA -0.05 0.17 0.64 -0.75 4.63 4.64 1jspB1 ASP 1143 HB2 -0.05 0.08 0.04 -0.04 2.71 2.74 1jspB1 ASP 1143 HB3 -0.04 0.01 -0.06 -0.04 2.70 2.57 1jspB1 THR 1144 H -0.08 0.15 -0.07 -0.55 8.28 7.73 1jspB1 THR 1144 HA -0.05 0.10 0.45 -0.75 4.39 4.14 1jspB1 THR 1144 HB -0.06 0.04 0.13 -0.04 4.32 4.39 1jspB1 THR 1144 HG23 -0.15 -0.06 0.06 -0.04 1.22 1.03 1jspB1 GLY 1145 H -0.09 0.16 -0.55 -0.55 8.43 7.40 1jspB1 GLY 1145 HA2 -0.06 0.01 0.20 -0.51 4.01 3.65 1jspB1 GLY 1145 HA3 -0.05 0.17 0.62 -0.51 4.01 4.24 1jspB1 GLN 1146 H -0.20 0.31 0.03 -0.55 8.47 8.06 1jspB1 GLN 1146 HA -0.19 0.17 0.59 -0.75 4.36 4.17 1jspB1 GLN 1146 HB2 -0.44 0.08 0.13 -0.04 2.15 1.88 1jspB1 GLN 1146 HB3 -1.24 -0.01 -0.08 -0.04 2.02 0.66 1jspB1 GLN 1146 HG2 -0.28 -0.00 -0.01 -0.04 2.40 2.06 1jspB1 GLN 1146 HG3 -0.26 0.00 0.02 -0.04 2.39 2.12 1jspB1 GLN 1146 HE21 -0.09 -0.02 -0.03 -0.04 6.97 6.78 1jspB1 GLN 1146 HE22 -0.08 0.04 -0.07 -0.04 7.69 7.54 1jspB1 TYR 1147 H -0.20 0.16 -0.11 -0.55 8.29 7.59 1jspB1 TYR 1147 HA 0.06 0.18 0.75 -0.75 4.56 4.80 1jspB1 TYR 1147 HB2 0.04 0.07 -0.05 -0.04 3.06 3.08 1jspB1 TYR 1147 HB3 0.16 -0.04 -0.02 -0.04 2.98 3.04 1jspB1 TYR 1147 HD2 0.04 0.13 -0.13 -0.04 7.15 7.15 1jspB1 TYR 1147 HE2 0.01 0.02 -0.10 -0.04 6.85 6.74 1jspB1 GLN 1148 H 0.03 0.18 -0.58 -0.55 8.47 7.55 1jspB1 GLN 1148 HA -0.00 0.10 0.24 -0.75 4.36 3.94 1jspB1 GLN 1148 HB2 0.02 0.18 0.11 -0.04 2.15 2.43 1jspB1 GLN 1148 HB3 -0.01 -0.00 0.05 -0.04 2.02 2.02 1jspB1 GLN 1148 HG2 0.04 -0.10 -0.07 -0.04 2.40 2.23 1jspB1 GLN 1148 HG3 0.05 -0.08 -0.03 -0.04 2.39 2.29 1jspB1 GLN 1148 HE21 0.01 0.16 -0.11 -0.04 6.97 6.99 1jspB1 GLN 1148 HE22 -0.00 0.02 -0.02 -0.04 7.69 7.64 1jspB1 GLU 1149 H 0.12 0.05 -0.34 -0.55 8.60 7.89 1jspB1 GLU 1149 HA 0.14 0.12 0.45 -0.75 4.29 4.25 1jspB1 GLU 1149 HB2 0.12 0.04 0.08 -0.04 2.09 2.30 1jspB1 GLU 1149 HB3 0.20 -0.18 0.04 -0.04 1.99 2.02 1jspB1 GLU 1149 HG2 0.27 -0.07 0.02 -0.04 2.34 2.51 1jspB1 GLU 1149 HG3 0.15 0.03 0.04 -0.04 2.34 2.52 1jspB1 PRO 1150 HA 0.31 0.06 0.36 -0.51 4.44 4.66 1jspB1 PRO 1150 HB2 0.10 0.10 0.05 -0.04 2.28 2.49 1jspB1 PRO 1150 HB3 0.18 -0.01 0.09 -0.04 2.02 2.24 1jspB1 PRO 1150 HG2 0.10 0.25 0.05 -0.04 2.03 2.40 1jspB1 PRO 1150 HG3 0.14 0.08 0.10 -0.04 2.03 2.30 1jspB1 PRO 1150 HD2 0.16 0.08 0.26 -0.04 3.68 4.15 1jspB1 PRO 1150 HD3 0.14 0.19 0.30 -0.04 3.65 4.24 1jspB1 TRP 1151 H 0.34 0.15 -0.31 -0.55 7.97 7.60 1jspB1 TRP 1151 HA 0.04 0.09 0.29 -0.75 4.62 4.28 1jspB1 TRP 1151 HB2 0.04 0.02 0.04 -0.04 3.23 3.29 1jspB1 TRP 1151 HB3 0.05 -0.02 -0.02 -0.04 3.23 3.20 1jspB1 TRP 1151 HD1 -0.01 -0.02 -0.03 -0.04 7.22 7.13 1jspB1 TRP 1151 HE1 -0.04 0.02 -0.03 -0.04 10.20 10.11 1jspB1 TRP 1151 HE3 0.01 -0.03 -0.06 -0.04 7.59 7.48 1jspB1 TRP 1151 HZ2 -0.04 0.02 -0.01 -0.04 7.44 7.37 1jspB1 TRP 1151 HZ3 0.00 -0.00 -0.02 -0.04 7.13 7.07 1jspB1 TRP 1151 HH2 -0.02 0.03 0.00 -0.04 7.19 7.16 1jspB1 GLN 1152 H 0.32 0.13 -0.33 -0.55 8.47 8.04 1jspB1 GLN 1152 HA 0.14 0.05 0.43 -0.75 4.36 4.23 1jspB1 GLN 1152 HB2 0.27 0.10 0.15 -0.04 2.15 2.62 1jspB1 GLN 1152 HB3 0.35 -0.01 0.04 -0.04 2.02 2.35 1jspB1 GLN 1152 HG2 0.11 -0.07 -0.03 -0.04 2.40 2.37 1jspB1 GLN 1152 HG3 0.17 0.05 0.06 -0.04 2.39 2.62 1jspB1 GLN 1152 HE21 0.25 0.12 0.03 -0.04 6.97 7.33 1jspB1 GLN 1152 HE22 0.22 -0.02 -0.02 -0.04 7.69 7.84 1jspB1 TYR 1153 H 0.32 0.62 -0.00 -0.55 8.29 8.68 1jspB1 TYR 1153 HA -0.01 -0.05 0.33 -0.75 4.56 4.08 1jspB1 TYR 1153 HB2 0.13 0.40 0.05 -0.04 3.06 3.60 1jspB1 TYR 1153 HB3 0.12 -0.13 0.12 -0.04 2.98 3.05 1jspB1 TYR 1153 HD2 0.07 -0.04 -0.04 -0.04 7.15 7.11 1jspB1 TYR 1153 HE2 0.05 -0.01 -0.11 -0.04 6.85 6.74 1jspB1 VAL 1154 H 0.21 0.62 0.00 -0.55 8.24 8.52 1jspB1 VAL 1154 HA -0.02 -0.06 0.30 -0.75 4.13 3.60 1jspB1 VAL 1154 HB 0.10 0.15 -0.02 -0.04 2.12 2.31 1jspB1 VAL 1154 HG13 0.29 -0.03 -0.11 -0.04 0.97 1.08 1jspB1 VAL 1154 HG23 0.17 -0.09 -0.01 -0.04 0.95 0.98 1jspB1 ASP 1155 H 0.12 0.39 -0.58 -0.55 8.40 7.78 1jspB1 ASP 1155 HA 0.06 -0.01 0.41 -0.75 4.63 4.33 1jspB1 ASP 1155 HB2 0.20 0.15 0.21 -0.04 2.71 3.22 1jspB1 ASP 1155 HB3 0.07 0.13 0.32 -0.04 2.70 3.17 1jspB1 ASP 1156 H -0.07 0.59 0.05 -0.55 8.40 8.42 1jspB1 ASP 1156 HA -0.07 0.02 0.38 -0.75 4.63 4.21 1jspB1 ASP 1156 HB2 -0.23 0.14 0.17 -0.04 2.71 2.75 1jspB1 ASP 1156 HB3 -0.18 -0.12 -0.01 -0.04 2.70 2.35 1jspB1 VAL 1157 H -0.19 0.82 -0.05 -0.55 8.24 8.27 1jspB1 VAL 1157 HA -0.36 -0.05 0.31 -0.75 4.13 3.28 1jspB1 VAL 1157 HB -0.34 0.04 0.07 -0.04 2.12 1.84 1jspB1 VAL 1157 HG13 -0.90 -0.01 -0.19 -0.04 0.97 -0.17 1jspB1 VAL 1157 HG23 -1.01 0.01 -0.06 -0.04 0.95 -0.15 1jspB1 TRP 1158 H 0.17 0.64 -0.16 -0.55 7.97 8.07 1jspB1 TRP 1158 HA 0.15 -0.00 0.37 -0.75 4.62 4.38 1jspB1 TRP 1158 HB2 0.05 0.10 0.17 -0.04 3.23 3.50 1jspB1 TRP 1158 HB3 -0.00 0.06 0.16 -0.04 3.23 3.41 1jspB1 TRP 1158 HD1 -0.01 -0.07 -0.31 -0.04 7.22 6.79 1jspB1 TRP 1158 HE1 -0.03 -0.00 -0.05 -0.04 10.20 10.07 1jspB1 TRP 1158 HE3 0.03 0.01 -0.06 -0.04 7.59 7.53 1jspB1 TRP 1158 HZ2 -0.05 0.00 -0.04 -0.04 7.44 7.32 1jspB1 TRP 1158 HZ3 -0.07 -0.01 -0.07 -0.04 7.13 6.93 1jspB1 TRP 1158 HH2 -0.07 -0.00 -0.04 -0.04 7.19 7.04 1jspB1 LEU 1159 H 0.18 0.80 -0.08 -0.55 8.37 8.73 1jspB1 LEU 1159 HA 0.16 -0.01 0.49 -0.75 4.35 4.23 1jspB1 LEU 1159 HB2 0.04 0.22 0.19 -0.04 1.64 2.05 1jspB1 LEU 1159 HB3 0.00 -0.02 0.21 -0.04 1.64 1.79 1jspB1 LEU 1159 HG 0.01 -0.05 0.06 -0.04 1.64 1.62 1jspB1 LEU 1159 HD13 -0.02 0.02 0.01 -0.04 0.93 0.91 1jspB1 LEU 1159 HD23 -0.01 -0.10 -0.11 -0.04 0.89 0.63 1jspB1 MET 1160 H -0.04 0.99 -0.05 -0.55 8.47 8.82 1jspB1 MET 1160 HA -0.05 -0.14 0.40 -0.75 4.52 3.98 1jspB1 MET 1160 HB2 -0.11 -0.13 0.05 -0.04 2.15 1.92 1jspB1 MET 1160 HB3 -0.27 0.23 0.19 -0.04 2.03 2.13 1jspB1 MET 1160 HG2 -0.18 -0.04 -0.14 -0.04 2.63 2.23 1jspB1 MET 1160 HG3 -0.19 0.03 -0.08 -0.04 2.56 2.28 1jspB1 MET 1160 HE3 -0.01 0.01 0.07 -0.04 2.10 2.13 1jspB1 PHE 1161 H -0.01 0.30 -0.79 -0.55 8.34 7.28 1jspB1 PHE 1161 HA -0.22 0.02 0.63 -0.75 4.62 4.30 1jspB1 PHE 1161 HB2 -0.36 0.12 0.25 -0.04 3.15 3.12 1jspB1 PHE 1161 HB3 -0.67 -0.07 0.00 -0.04 3.06 2.28 1jspB1 PHE 1161 HD2 -0.62 -0.01 -0.15 -0.04 7.28 6.46 1jspB1 PHE 1161 HE2 -0.60 -0.05 -0.02 -0.04 7.38 6.67 1jspB1 PHE 1161 HZ 0.10 -0.05 -0.28 -0.04 7.32 7.05 1jspB1 ASN 1162 H 0.11 0.55 0.08 -0.55 8.53 8.72 1jspB1 ASN 1162 HA 0.16 0.07 0.66 -0.75 4.76 4.90 1jspB1 ASN 1162 HB2 0.28 0.10 0.22 -0.04 2.88 3.44 1jspB1 ASN 1162 HB3 0.20 -0.02 0.03 -0.04 2.79 2.96 1jspB1 ASN 1162 HD21 -0.20 -0.08 -0.45 -0.04 7.03 6.26 1jspB1 ASN 1162 HD22 -0.05 -0.04 -0.09 -0.04 7.74 7.52 1jspB1 ASN 1163 H 0.09 0.89 0.15 -0.55 8.53 9.11 1jspB1 ASN 1163 HA 0.03 0.24 0.47 -0.75 4.76 4.75 1jspB1 ASN 1163 HB2 -0.05 -0.11 0.03 -0.04 2.88 2.70 1jspB1 ASN 1163 HB3 0.02 0.25 0.12 -0.04 2.79 3.13 1jspB1 ASN 1163 HD21 0.15 -0.02 -0.21 -0.04 7.03 6.91 1jspB1 ASN 1163 HD22 0.11 0.01 -0.09 -0.04 7.74 7.74 1jspB1 ALA 1164 H 0.17 0.28 -0.40 -0.55 8.40 7.89 1jspB1 ALA 1164 HA 0.22 0.10 0.53 -0.75 4.34 4.43 1jspB1 ALA 1164 HB3 0.23 0.02 0.08 -0.04 1.41 1.69 1jspB1 TRP 1165 H 0.37 0.35 -0.92 -0.55 7.97 7.22 1jspB1 TRP 1165 HA 0.05 0.06 0.85 -0.75 4.62 4.84 1jspB1 TRP 1165 HB2 0.11 0.06 0.15 -0.04 3.23 3.51 1jspB1 TRP 1165 HB3 0.06 -0.02 -0.02 -0.04 3.23 3.21 1jspB1 TRP 1165 HD1 0.11 -0.07 -0.47 -0.04 7.22 6.75 1jspB1 TRP 1165 HE1 0.17 -0.15 -0.25 -0.04 10.20 9.93 1jspB1 TRP 1165 HE3 0.00 0.01 -0.04 -0.04 7.59 7.53 1jspB1 TRP 1165 HZ2 0.16 -0.04 0.05 -0.04 7.44 7.57 1jspB1 TRP 1165 HZ3 -0.03 -0.00 -0.02 -0.04 7.13 7.03 1jspB1 TRP 1165 HH2 0.06 -0.01 -0.01 -0.04 7.19 7.20 1jspB1 LEU 1166 H 0.28 0.44 0.13 -0.55 8.37 8.68 1jspB1 LEU 1166 HA 0.18 0.06 0.39 -0.75 4.35 4.23 1jspB1 LEU 1166 HB2 0.17 0.16 0.25 -0.04 1.64 2.18 1jspB1 LEU 1166 HB3 0.24 -0.06 0.05 -0.04 1.64 1.82 1jspB1 LEU 1166 HG 0.11 0.05 0.16 -0.04 1.64 1.93 1jspB1 LEU 1166 HD13 0.14 -0.01 0.11 -0.04 0.93 1.13 1jspB1 LEU 1166 HD23 0.20 -0.03 0.05 -0.04 0.89 1.07 1jspB1 TYR 1167 H 0.24 -0.10 -0.66 -0.55 8.29 7.21 1jspB1 TYR 1167 HA 0.01 0.23 0.84 -0.75 4.56 4.89 1jspB1 TYR 1167 HB2 0.10 -0.03 -0.14 -0.04 3.06 2.94 1jspB1 TYR 1167 HB3 0.06 -0.04 -0.10 -0.04 2.98 2.86 1jspB1 TYR 1167 HD2 0.05 0.04 -0.19 -0.04 7.15 7.01 1jspB1 TYR 1167 HE2 0.04 -0.02 -0.02 -0.04 6.85 6.81 1jspB1 ASN 1168 H 0.06 -0.02 -0.28 -0.55 8.53 7.74 1jspB1 ASN 1168 HA -0.00 0.10 0.53 -0.75 4.76 4.64 1jspB1 ASN 1168 HB2 -0.03 -0.36 0.13 -0.04 2.88 2.58 1jspB1 ASN 1168 HB3 0.06 0.09 -0.05 -0.04 2.79 2.85 1jspB1 ASN 1168 HD21 -0.09 -0.12 -0.19 -0.04 7.03 6.59 1jspB1 ASN 1168 HD22 -0.70 -0.02 0.07 -0.04 7.74 7.05 1jspB1 ARG 1169 H -0.09 -0.12 0.17 -0.55 8.46 7.87 1jspB1 ARG 1169 HA -0.06 -0.07 0.39 -0.75 4.34 3.84 1jspB1 ARG 1169 HB2 -1.48 -0.00 0.17 -0.04 1.90 0.55 1jspB1 ARG 1169 HB3 -0.97 -0.05 -0.25 -0.04 1.80 0.49 1jspB1 ARG 1169 HG2 -0.34 0.20 0.21 -0.04 1.67 1.70 1jspB1 ARG 1169 HG3 -0.55 -0.08 0.13 -0.04 1.67 1.13 1jspB1 ARG 1169 HD2 -0.67 -0.09 -0.03 -0.04 3.22 2.40 1jspB1 ARG 1169 HD3 -0.52 -0.04 -0.23 -0.04 3.22 2.39 1jspB1 LYS 1170 H -0.07 -0.06 -0.23 -0.55 8.42 7.50 1jspB1 LYS 1170 HA -0.09 0.25 0.86 -0.75 4.32 4.59 1jspB1 LYS 1170 HB2 -0.07 -0.04 -0.03 -0.04 1.87 1.68 1jspB1 LYS 1170 HB3 -0.07 0.00 0.13 -0.04 1.79 1.82 1jspB1 LYS 1170 HG2 -0.13 0.14 -0.19 -0.04 1.46 1.24 1jspB1 LYS 1170 HG3 -0.14 0.18 -0.27 -0.04 1.46 1.18 1jspB1 LYS 1170 HD2 -0.11 -0.02 -0.02 -0.04 1.69 1.50 1jspB1 LYS 1170 HD3 -0.09 -0.05 0.00 -0.04 1.68 1.51 1jspB1 LYS 1170 HE2 -0.12 0.00 -0.02 -0.04 2.99 2.81 1jspB1 LYS 1170 HE3 -0.17 0.07 -0.05 -0.04 2.99 2.81 1jspB1 THR 1171 H -0.03 0.17 -0.14 -0.55 8.28 7.73 1jspB1 THR 1171 HA -0.01 0.03 0.33 -0.75 4.39 3.98 1jspB1 THR 1171 HB -0.02 -0.02 0.14 -0.04 4.32 4.38 1jspB1 THR 1171 HG23 -0.03 0.02 -0.30 -0.04 1.22 0.87 1jspB1 SER 1172 H -0.01 -0.11 -0.13 -0.55 8.46 7.66 1jspB1 SER 1172 HA 0.00 0.33 0.85 -0.75 4.49 4.92 1jspB1 SER 1172 HB2 -0.01 -0.18 -0.15 -0.04 3.95 3.57 1jspB1 SER 1172 HB3 0.01 -0.13 0.05 -0.04 3.93 3.82 1jspB1 ARG 1173 H 0.03 0.22 0.03 -0.55 8.46 8.19 1jspB1 ARG 1173 HA 0.02 0.21 0.77 -0.75 4.34 4.59 1jspB1 ARG 1173 HB2 0.09 0.04 0.20 -0.04 1.90 2.19 1jspB1 ARG 1173 HB3 0.04 0.05 0.02 -0.04 1.80 1.87 1jspB1 ARG 1173 HG2 0.08 -0.05 -0.02 -0.04 1.67 1.63 1jspB1 ARG 1173 HG3 0.08 0.03 0.12 -0.04 1.67 1.86 1jspB1 ARG 1173 HD2 0.04 0.04 0.03 -0.04 3.22 3.29 1jspB1 ARG 1173 HD3 0.03 0.03 0.03 -0.04 3.22 3.27 1jspB1 VAL 1174 H -0.04 0.04 -0.31 -0.55 8.24 7.37 1jspB1 VAL 1174 HA 0.19 0.25 0.89 -0.75 4.13 4.70 1jspB1 VAL 1174 HB 0.01 -0.19 0.12 -0.04 2.12 2.02 1jspB1 VAL 1174 HG13 0.20 0.04 0.05 -0.04 0.97 1.22 1jspB1 VAL 1174 HG23 0.10 0.08 -0.30 -0.04 0.95 0.79 1jspB1 TYR 1175 H -0.06 -0.06 0.12 -0.55 8.29 7.74 1jspB1 TYR 1175 HA -0.44 0.21 0.52 -0.75 4.56 4.10 1jspB1 TYR 1175 HB2 -0.39 -0.02 0.24 -0.04 3.06 2.85 1jspB1 TYR 1175 HB3 -0.26 -0.08 0.30 -0.04 2.98 2.90 1jspB1 TYR 1175 HD2 -0.59 -0.02 0.10 -0.04 7.15 6.60 1jspB1 TYR 1175 HE2 -0.51 0.04 0.04 -0.04 6.85 6.38 1jspB1 LYS 1176 H -0.85 0.61 -0.01 -0.55 8.42 7.61 1jspB1 LYS 1176 HA -0.41 0.21 0.77 -0.75 4.32 4.13 1jspB1 LYS 1176 HB2 -0.29 -0.07 -0.17 -0.04 1.87 1.30 1jspB1 LYS 1176 HB3 -0.12 0.09 0.00 -0.04 1.79 1.72 1jspB1 LYS 1176 HG2 -0.25 0.08 0.12 -0.04 1.46 1.37 1jspB1 LYS 1176 HG3 -0.20 -0.07 -0.38 -0.04 1.46 0.77 1jspB1 LYS 1176 HD2 -0.06 0.06 -0.01 -0.04 1.69 1.64 1jspB1 LYS 1176 HD3 -0.04 -0.00 -0.03 -0.04 1.68 1.57 1jspB1 LYS 1176 HE2 -0.04 0.01 -0.00 -0.04 2.99 2.92 1jspB1 LYS 1176 HE3 -0.10 -0.01 0.02 -0.04 2.99 2.86 1jspB1 PHE 1177 H -0.56 0.21 0.15 -0.55 8.34 7.59 1jspB1 PHE 1177 HA 0.09 0.00 0.54 -0.75 4.62 4.49 1jspB1 PHE 1177 HB2 0.15 0.39 0.25 -0.04 3.15 3.89 1jspB1 PHE 1177 HB3 0.06 0.01 0.08 -0.04 3.06 3.17 1jspB1 PHE 1177 HD2 -0.14 0.05 -0.03 -0.04 7.28 7.12 1jspB1 PHE 1177 HE2 -0.10 0.13 0.12 -0.04 7.38 7.49 1jspB1 PHE 1177 HZ -0.01 -0.03 0.15 -0.04 7.32 7.39 1jspB1 CYS 1178 H -0.63 0.00 -0.22 -0.55 8.50 7.10 1jspB1 CYS 1178 HA 0.49 0.17 0.80 -0.75 4.58 5.29 1jspB1 CYS 1178 HB2 0.15 0.06 0.12 -0.04 2.97 3.26 1jspB1 CYS 1178 HB3 -0.16 0.02 0.09 -0.04 2.97 2.88 1jspB1 SER 1179 H -0.08 0.04 -0.29 -0.55 8.46 7.58 1jspB1 SER 1179 HA 0.63 0.12 0.44 -0.75 4.49 4.93 1jspB1 SER 1179 HB2 -0.61 0.05 -0.02 -0.04 3.95 3.34 1jspB1 SER 1179 HB3 -0.76 -0.11 -0.28 -0.04 3.93 2.73 1jspB1 LYS 1180 H 0.03 0.42 -0.04 -0.55 8.42 8.27 1jspB1 LYS 1180 HA 0.04 0.09 0.40 -0.75 4.32 4.10 1jspB1 LYS 1180 HB2 0.09 0.01 0.12 -0.04 1.87 2.05 1jspB1 LYS 1180 HB3 0.05 0.04 0.01 -0.04 1.79 1.85 1jspB1 LYS 1180 HG2 -0.03 0.01 0.01 -0.04 1.46 1.41 1jspB1 LYS 1180 HG3 -0.04 0.07 0.10 -0.04 1.46 1.54 1jspB1 LYS 1180 HD2 0.02 -0.01 0.00 -0.04 1.69 1.66 1jspB1 LYS 1180 HD3 0.02 0.02 0.00 -0.04 1.68 1.68 1jspB1 LYS 1180 HE2 -0.05 -0.01 0.01 -0.04 2.99 2.90 1jspB1 LYS 1180 HE3 -0.03 -0.01 0.00 -0.04 2.99 2.91 1jspB1 LEU 1181 H 0.27 0.20 -0.24 -0.55 8.37 8.05 1jspB1 LEU 1181 HA 0.21 0.12 0.39 -0.75 4.35 4.32 1jspB1 LEU 1181 HB2 0.71 0.07 0.17 -0.04 1.64 2.55 1jspB1 LEU 1181 HB3 0.56 -0.02 0.03 -0.04 1.64 2.17 1jspB1 LEU 1181 HG 0.23 -0.12 0.04 -0.04 1.64 1.75 1jspB1 LEU 1181 HD13 0.25 0.09 -0.18 -0.04 0.93 1.05 1jspB1 LEU 1181 HD23 0.13 -0.05 0.20 -0.04 0.89 1.12 1jspB1 ALA 1182 H 0.27 0.44 -0.37 -0.55 8.40 8.18 1jspB1 ALA 1182 HA -1.81 -0.03 0.35 -0.75 4.34 2.09 1jspB1 ALA 1182 HB3 -0.35 0.03 0.17 -0.04 1.41 1.22 1jspB1 GLU 1183 H -0.03 0.47 -0.27 -0.55 8.60 8.23 1jspB1 GLU 1183 HA -0.25 0.01 0.40 -0.75 4.29 3.70 1jspB1 GLU 1183 HB2 0.00 -0.01 0.10 -0.04 2.09 2.14 1jspB1 GLU 1183 HB3 -0.00 0.13 0.11 -0.04 1.99 2.18 1jspB1 GLU 1183 HG2 -0.05 0.01 -0.11 -0.04 2.34 2.15 1jspB1 GLU 1183 HG3 -0.09 -0.04 0.08 -0.04 2.34 2.25 1jspB1 VAL 1184 H 0.01 0.29 -0.52 -0.55 8.24 7.47 1jspB1 VAL 1184 HA -0.02 0.05 0.51 -0.75 4.13 3.92 1jspB1 VAL 1184 HB 0.09 0.21 0.14 -0.04 2.12 2.51 1jspB1 VAL 1184 HG13 0.17 0.05 -0.33 -0.04 0.97 0.82 1jspB1 VAL 1184 HG23 0.05 -0.03 -0.03 -0.04 0.95 0.90 1jspB1 PHE 1185 H 0.21 0.75 0.02 -0.55 8.34 8.76 1jspB1 PHE 1185 HA 0.02 0.05 0.62 -0.75 4.62 4.56 1jspB1 PHE 1185 HB2 0.09 -0.01 0.07 -0.04 3.15 3.25 1jspB1 PHE 1185 HB3 0.09 0.08 0.11 -0.04 3.06 3.29 1jspB1 PHE 1185 HD2 -0.38 0.07 0.01 -0.04 7.28 6.93 1jspB1 PHE 1185 HE2 -0.86 -0.04 -0.03 -0.04 7.38 6.40 1jspB1 PHE 1185 HZ -0.69 -0.01 -0.10 -0.04 7.32 6.48 1jspB1 GLU 1186 H -1.25 0.51 -0.12 -0.55 8.60 7.19 1jspB1 GLU 1186 HA -1.00 -0.04 0.26 -0.75 4.29 2.75 1jspB1 GLU 1186 HB2 -1.14 0.16 0.14 -0.04 2.09 1.20 1jspB1 GLU 1186 HB3 -0.52 0.09 0.02 -0.04 1.99 1.54 1jspB1 GLU 1186 HG2 -0.41 0.00 -0.02 -0.04 2.34 1.87 1jspB1 GLU 1186 HG3 -0.37 -0.03 0.00 -0.04 2.34 1.90 1jspB1 GLN 1187 H -0.26 0.16 -1.11 -0.55 8.47 6.72 1jspB1 GLN 1187 HA -0.12 0.04 0.50 -0.75 4.36 4.03 1jspB1 GLN 1187 HB2 -0.08 -0.01 0.08 -0.04 2.15 2.09 1jspB1 GLN 1187 HB3 -0.09 0.29 0.17 -0.04 2.02 2.35 1jspB1 GLN 1187 HG2 -0.02 -0.01 -0.16 -0.04 2.40 2.17 1jspB1 GLN 1187 HG3 -0.03 -0.07 -0.19 -0.04 2.39 2.06 1jspB1 GLN 1187 HE21 0.01 0.06 0.05 -0.04 6.97 7.04 1jspB1 GLN 1187 HE22 0.00 -0.04 0.00 -0.04 7.69 7.61 1jspB1 GLU 1188 H -0.03 0.45 0.12 -0.55 8.60 8.60 1jspB1 GLU 1188 HA 0.02 0.05 0.39 -0.75 4.29 3.98 1jspB1 GLU 1188 HB2 0.09 0.04 0.22 -0.04 2.09 2.40 1jspB1 GLU 1188 HB3 0.08 -0.07 0.05 -0.04 1.99 2.01 1jspB1 GLU 1188 HG2 0.02 -0.03 -0.00 -0.04 2.34 2.29 1jspB1 GLU 1188 HG3 0.05 0.08 0.06 -0.04 2.34 2.48 1jspB1 ILE 1189 H -0.05 0.51 -0.59 -0.55 8.25 7.57 1jspB1 ILE 1189 HA 0.11 0.08 0.53 -0.75 4.18 4.14 1jspB1 ILE 1189 HB 0.08 -0.14 -0.11 -0.04 1.89 1.68 1jspB1 ILE 1189 HG12 -0.39 -0.05 -0.34 -0.04 1.49 0.66 1jspB1 ILE 1189 HG13 -0.17 0.07 -0.15 -0.04 1.21 0.92 1jspB1 ILE 1189 HG23 0.28 0.01 -0.15 -0.04 0.93 1.02 1jspB1 ILE 1189 HD13 -0.12 -0.02 -0.12 -0.04 0.88 0.58 1jspB1 ASP 1190 H -0.06 0.41 -0.15 -0.55 8.40 8.05 1jspB1 ASP 1190 HA -0.01 -0.22 0.33 -0.75 4.63 3.97 1jspB1 ASP 1190 HB2 -0.06 0.24 0.24 -0.04 2.71 3.09 1jspB1 ASP 1190 HB3 -0.02 0.04 0.01 -0.04 2.70 2.68 1jspB1 PRO 1191 HA 0.02 0.06 0.36 -0.51 4.44 4.37 1jspB1 PRO 1191 HB2 0.03 0.07 -0.03 -0.04 2.28 2.31 1jspB1 PRO 1191 HB3 0.02 -0.02 0.07 -0.04 2.02 2.05 1jspB1 PRO 1191 HG2 0.01 0.03 0.05 -0.04 2.03 2.08 1jspB1 PRO 1191 HG3 0.00 -0.01 0.03 -0.04 2.03 2.01 1jspB1 PRO 1191 HD2 0.00 -0.09 -0.81 -0.04 3.68 2.74 1jspB1 PRO 1191 HD3 -0.02 0.18 0.13 -0.04 3.65 3.91 1jspB1 VAL 1192 H 0.04 0.21 -0.51 -0.55 8.24 7.44 1jspB1 VAL 1192 HA 0.06 0.01 0.42 -0.75 4.13 3.87 1jspB1 VAL 1192 HB 0.10 0.03 0.22 -0.04 2.12 2.42 1jspB1 VAL 1192 HG13 0.11 -0.04 0.04 -0.04 0.97 1.04 1jspB1 VAL 1192 HG23 0.09 -0.02 0.06 -0.04 0.95 1.04 1jspB1 MET 1193 H 0.03 0.53 -0.68 -0.55 8.47 7.80 1jspB1 MET 1193 HA 0.01 0.01 0.39 -0.75 4.52 4.17 1jspB1 MET 1193 HB2 0.02 0.09 0.20 -0.04 2.15 2.42 1jspB1 MET 1193 HB3 -0.01 -0.04 0.13 -0.04 2.03 2.07 1jspB1 MET 1193 HG2 0.03 0.20 -0.27 -0.04 2.63 2.55 1jspB1 MET 1193 HG3 0.06 0.02 -0.41 -0.04 2.56 2.19 1jspB1 MET 1193 HE3 0.01 -0.00 0.05 -0.04 2.10 2.12 1jspB1 GLN 1194 H 0.06 0.19 -0.58 -0.55 8.47 7.60 1jspB1 GLN 1194 HA 0.01 0.06 0.37 -0.75 4.36 4.04 1jspB1 GLN 1194 HB2 0.09 -0.07 -0.01 -0.04 2.15 2.11 1jspB1 GLN 1194 HB3 0.12 0.04 0.01 -0.04 2.02 2.15 1jspB1 GLN 1194 HG2 0.15 -0.01 -0.11 -0.04 2.40 2.39 1jspB1 GLN 1194 HG3 0.07 -0.12 -0.20 -0.04 2.39 2.09 1jspB1 GLN 1194 HE21 0.01 -0.01 -0.25 -0.04 6.97 6.69 1jspB1 GLN 1194 HE22 0.09 -0.01 -0.30 -0.04 7.69 7.43 1jspB1 SER 1195 H 0.02 0.07 -0.42 -0.55 8.46 7.59 1jspB1 SER 1195 HA 0.01 0.09 0.51 -0.75 4.49 4.35 1jspB1 SER 1195 HB2 0.00 -0.04 -0.12 -0.04 3.95 3.76 1jspB1 SER 1195 HB3 -0.01 0.05 -0.14 -0.04 3.93 3.79 1jspB1 LEU 1196 H 0.00 -0.09 -0.32 -0.55 8.37 7.41 1jspB1 LEU 1196 HA -0.01 0.05 0.40 -0.75 4.35 4.05 1jspB1 LEU 1196 HB2 -0.03 0.48 -0.27 -0.04 1.64 1.78 1jspB1 LEU 1196 HB3 -0.02 -0.21 0.28 -0.04 1.64 1.65 1jspB1 LEU 1196 HG -0.03 -0.09 0.02 -0.04 1.64 1.51 1jspB1 LEU 1196 HD13 -0.01 -0.02 -0.16 -0.04 0.93 0.69 1jspB1 LEU 1196 HD23 -0.03 0.07 0.10 -0.04 0.89 1.00 1jspB1 GLY 1197 H -0.01 0.58 0.25 -0.55 8.43 8.71 1jspB1 GLY 1197 HA2 -0.01 0.02 0.06 -0.51 4.01 3.57 1jspB1 GLY 1197 HA3 -0.01 0.20 0.59 -0.51 4.01 4.28