============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TRP 5 1.040 -7.422 -11.484 -16.359 -99.200 -91.000 TRP6 5 1.020 -9.591 -10.570 -16.946 -99.200 -91.000 TRP 9 1.040 -4.587 -5.565 -5.527 -99.200 -91.000 TRP6 9 1.020 -5.815 -3.526 -5.058 -99.200 -91.000 HIS 31 0.900 8.871 5.417 -2.433 -99.200 -91.000 PHE 37 1.000 -1.461 5.113 -1.295 -99.200 -91.000 HIS 38 0.900 -9.658 5.080 -2.225 -99.200 -91.000 TYR 40 0.840 -10.092 4.372 4.823 -99.200 -91.000 TYR 50 0.840 3.209 0.123 -5.781 -99.200 -91.000 PHE 74 1.000 6.164 -2.605 11.712 -99.200 -91.000 HIS 89 0.900 -20.058 -2.645 4.113 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wbrA3 GLY 1110 HA2 -0.03 -0.06 0.15 -0.51 4.01 3.56 2wbrA3 GLY 1110 HA3 -0.03 -0.04 0.18 -0.51 4.01 3.61 2wbrA3 ALA 1111 H -0.05 0.09 0.07 -0.55 8.40 7.97 2wbrA3 ALA 1111 HA -0.08 0.02 0.50 -0.75 4.34 4.02 2wbrA3 ALA 1111 HB3 -0.07 0.01 0.04 -0.04 1.41 1.35 2wbrA3 MET 1112 H -0.26 0.09 0.18 -0.55 8.47 7.94 2wbrA3 MET 1112 HA -0.26 0.14 0.74 -0.75 4.52 4.38 2wbrA3 MET 1112 HB2 -0.49 -0.04 0.12 -0.04 2.15 1.69 2wbrA3 MET 1112 HB3 -0.44 0.02 0.01 -0.04 2.03 1.58 2wbrA3 MET 1112 HG2 -0.15 0.05 -0.08 -0.04 2.63 2.41 2wbrA3 MET 1112 HG3 -0.15 0.06 -0.02 -0.04 2.56 2.41 2wbrA3 MET 1112 HE3 -0.10 -0.00 -0.00 -0.04 2.10 1.96 2wbrA3 ALA 1113 H -0.31 0.15 0.15 -0.55 8.40 7.84 2wbrA3 ALA 1113 HA -0.36 0.15 0.78 -0.75 4.34 4.15 2wbrA3 ALA 1113 HB3 -0.10 0.01 0.00 -0.04 1.41 1.29 2wbrA3 TRP 1114 H 0.19 0.16 0.15 -0.55 7.97 7.92 2wbrA3 TRP 1114 HA 0.03 0.14 0.83 -0.75 4.62 4.88 2wbrA3 TRP 1114 HB2 0.05 -0.01 0.07 -0.04 3.23 3.29 2wbrA3 TRP 1114 HB3 0.04 0.05 0.00 -0.04 3.23 3.28 2wbrA3 TRP 1114 HD1 0.02 -0.01 -0.01 -0.04 7.22 7.19 2wbrA3 TRP 1114 HE1 0.01 -0.01 -0.05 -0.04 10.20 10.11 2wbrA3 TRP 1114 HE3 0.04 -0.04 0.04 -0.04 7.59 7.58 2wbrA3 TRP 1114 HZ2 0.01 -0.02 -0.02 -0.04 7.44 7.38 2wbrA3 TRP 1114 HZ3 0.02 -0.01 0.02 -0.04 7.13 7.12 2wbrA3 TRP 1114 HH2 0.01 -0.02 0.01 -0.04 7.19 7.16 2wbrA3 GLY 1115 H 0.23 0.13 0.15 -0.55 8.43 8.39 2wbrA3 GLY 1115 HA2 0.14 0.00 0.31 -0.51 4.01 3.95 2wbrA3 GLY 1115 HA3 0.19 0.09 0.66 -0.51 4.01 4.44 2wbrA3 SER 1116 H 0.29 0.18 0.17 -0.55 8.46 8.56 2wbrA3 SER 1116 HA 0.05 0.14 0.84 -0.75 4.49 4.77 2wbrA3 SER 1116 HB2 0.23 -0.01 -0.02 -0.04 3.95 4.11 2wbrA3 SER 1116 HB3 -0.13 0.09 0.01 -0.04 3.93 3.85 2wbrA3 SER 1117 H -0.06 0.15 0.00 -0.55 8.46 8.01 2wbrA3 SER 1117 HA 0.01 0.01 0.42 -0.75 4.49 4.18 2wbrA3 SER 1117 HB2 -0.06 -0.03 -0.07 -0.04 3.95 3.75 2wbrA3 SER 1117 HB3 -0.02 -0.06 -0.16 -0.04 3.93 3.65 2wbrA3 TRP 1118 H 0.16 0.18 0.25 -0.55 7.97 8.01 2wbrA3 TRP 1118 HA 0.02 0.18 0.92 -0.75 4.62 4.98 2wbrA3 TRP 1118 HB2 -0.00 -0.02 0.11 -0.04 3.23 3.27 2wbrA3 TRP 1118 HB3 -0.01 0.02 -0.05 -0.04 3.23 3.15 2wbrA3 TRP 1118 HD1 0.02 0.14 -0.07 -0.04 7.22 7.27 2wbrA3 TRP 1118 HE1 0.04 -0.05 -0.06 -0.04 10.20 10.09 2wbrA3 TRP 1118 HE3 -0.01 0.08 -0.08 -0.04 7.59 7.54 2wbrA3 TRP 1118 HZ2 0.03 -0.01 -0.08 -0.04 7.44 7.34 2wbrA3 TRP 1118 HZ3 -0.02 -0.01 -0.23 -0.04 7.13 6.84 2wbrA3 TRP 1118 HH2 0.02 0.01 -0.11 -0.04 7.19 7.07 2wbrA3 LEU 1119 H 0.17 0.60 0.30 -0.55 8.37 8.90 2wbrA3 LEU 1119 HA 0.03 0.19 0.93 -0.75 4.35 4.74 2wbrA3 LEU 1119 HB2 -0.02 0.01 0.05 -0.04 1.64 1.63 2wbrA3 LEU 1119 HB3 -0.07 0.03 -0.05 -0.04 1.64 1.51 2wbrA3 LEU 1119 HG -0.32 -0.18 -0.49 -0.04 1.64 0.61 2wbrA3 LEU 1119 HD13 -1.06 -0.01 -0.08 -0.04 0.93 -0.26 2wbrA3 LEU 1119 HD23 -0.14 0.10 -0.07 -0.04 0.89 0.73 2wbrA3 LEU 1120 H 0.05 0.51 0.30 -0.55 8.37 8.69 2wbrA3 LEU 1120 HA 0.05 0.22 1.13 -0.75 4.35 4.99 2wbrA3 LEU 1120 HB2 0.04 -0.05 -0.03 -0.04 1.64 1.57 2wbrA3 LEU 1120 HB3 0.03 -0.00 0.15 -0.04 1.64 1.77 2wbrA3 LEU 1120 HG 0.04 0.07 -0.24 -0.04 1.64 1.47 2wbrA3 LEU 1120 HD13 0.03 0.04 -0.08 -0.04 0.93 0.88 2wbrA3 LEU 1120 HD23 -0.00 -0.03 -0.10 -0.04 0.89 0.72 2wbrA3 LEU 1121 H 0.06 0.56 0.32 -0.55 8.37 8.77 2wbrA3 LEU 1121 HA 0.09 0.22 0.96 -0.75 4.35 4.86 2wbrA3 LEU 1121 HB2 0.14 -0.06 0.10 -0.04 1.64 1.78 2wbrA3 LEU 1121 HB3 0.12 0.07 0.02 -0.04 1.64 1.82 2wbrA3 LEU 1121 HG 0.09 -0.07 -0.20 -0.04 1.64 1.42 2wbrA3 LEU 1121 HD13 0.22 -0.00 -0.12 -0.04 0.93 0.98 2wbrA3 LEU 1121 HD23 0.06 0.03 -0.16 -0.04 0.89 0.79 2wbrA3 LYS 1122 H 0.14 0.64 0.35 -0.55 8.42 8.99 2wbrA3 LYS 1122 HA 0.09 0.22 1.03 -0.75 4.32 4.91 2wbrA3 LYS 1122 HB2 0.10 -0.02 -0.05 -0.04 1.87 1.86 2wbrA3 LYS 1122 HB3 0.04 -0.02 0.08 -0.04 1.79 1.85 2wbrA3 LYS 1122 HG2 0.04 0.05 -0.15 -0.04 1.46 1.36 2wbrA3 LYS 1122 HG3 0.06 -0.02 -0.62 -0.04 1.46 0.84 2wbrA3 LYS 1122 HD2 0.02 -0.02 -0.14 -0.04 1.69 1.50 2wbrA3 LYS 1122 HD3 -0.00 0.01 -0.07 -0.04 1.68 1.57 2wbrA3 LYS 1122 HE2 0.01 0.01 -0.13 -0.04 2.99 2.84 2wbrA3 LYS 1122 HE3 0.02 0.00 -0.14 -0.04 2.99 2.82 2wbrA3 ASN 1123 H 0.07 0.29 0.30 -0.55 8.53 8.65 2wbrA3 ASN 1123 HA 0.08 0.01 0.40 -0.75 4.76 4.49 2wbrA3 ASN 1123 HB2 0.19 -0.13 -0.18 -0.04 2.88 2.72 2wbrA3 ASN 1123 HB3 0.38 0.21 0.46 -0.04 2.79 3.80 2wbrA3 ASN 1123 HD21 0.30 0.83 0.34 -0.04 7.03 8.46 2wbrA3 ASN 1123 HD22 0.23 -0.15 0.12 -0.04 7.74 7.91 2wbrA3 LEU 1124 H 0.09 0.41 0.11 -0.55 8.37 8.43 2wbrA3 LEU 1124 HA 0.08 0.12 0.80 -0.75 4.35 4.60 2wbrA3 LEU 1124 HB2 0.10 -0.08 -0.10 -0.04 1.64 1.52 2wbrA3 LEU 1124 HB3 0.09 -0.02 -0.07 -0.04 1.64 1.59 2wbrA3 LEU 1124 HG 0.11 0.02 -0.58 -0.04 1.64 1.15 2wbrA3 LEU 1124 HD13 0.14 -0.01 -0.37 -0.04 0.93 0.65 2wbrA3 LEU 1124 HD23 0.09 -0.01 -0.14 -0.04 0.89 0.79 2wbrA3 THR 1125 H 0.06 0.10 0.08 -0.55 8.28 7.97 2wbrA3 THR 1125 HA 0.05 0.11 0.39 -0.75 4.39 4.18 2wbrA3 THR 1125 HB 0.04 -0.05 0.07 -0.04 4.32 4.34 2wbrA3 THR 1125 HG23 0.04 0.04 0.02 -0.04 1.22 1.29 2wbrA3 ALA 1126 H 0.04 0.14 0.17 -0.55 8.40 8.21 2wbrA3 ALA 1126 HA 0.05 0.34 0.26 -0.75 4.34 4.23 2wbrA3 ALA 1126 HB3 0.03 -0.00 0.10 -0.04 1.41 1.50 2wbrA3 GLN 1127 H 0.03 -0.01 -0.54 -0.55 8.47 7.41 2wbrA3 GLN 1127 HA 0.03 0.12 0.41 -0.75 4.36 4.17 2wbrA3 GLN 1127 HB2 0.03 -0.01 -0.03 -0.04 2.15 2.10 2wbrA3 GLN 1127 HB3 0.02 0.01 0.10 -0.04 2.02 2.11 2wbrA3 GLN 1127 HG2 0.02 0.04 -0.06 -0.04 2.40 2.36 2wbrA3 GLN 1127 HG3 0.02 -0.09 -0.07 -0.04 2.39 2.22 2wbrA3 GLN 1127 HE21 0.02 0.00 -0.02 -0.04 6.97 6.93 2wbrA3 GLN 1127 HE22 0.02 0.01 -0.01 -0.04 7.69 7.67 2wbrA3 ILE 1128 H 0.04 0.42 -0.65 -0.55 8.25 7.51 2wbrA3 ILE 1128 HA 0.03 0.05 0.46 -0.75 4.18 3.97 2wbrA3 ILE 1128 HB 0.06 0.04 0.07 -0.04 1.89 2.01 2wbrA3 ILE 1128 HG12 0.05 -0.09 -0.05 -0.04 1.49 1.36 2wbrA3 ILE 1128 HG13 0.06 -0.03 -0.05 -0.04 1.21 1.15 2wbrA3 ILE 1128 HG23 0.05 -0.03 -0.38 -0.04 0.93 0.54 2wbrA3 ILE 1128 HD13 0.05 -0.00 -0.05 -0.04 0.88 0.83 2wbrA3 ASP 1129 H 0.02 0.24 0.18 -0.55 8.40 8.28 2wbrA3 ASP 1129 HA 0.01 0.14 0.45 -0.75 4.63 4.47 2wbrA3 ASP 1129 HB2 0.01 -0.01 0.20 -0.04 2.71 2.86 2wbrA3 ASP 1129 HB3 0.00 -0.03 0.05 -0.04 2.70 2.68 2wbrA3 GLY 1130 H 0.01 0.23 -0.14 -0.55 8.43 7.98 2wbrA3 GLY 1130 HA2 0.01 0.07 0.26 -0.51 4.01 3.85 2wbrA3 GLY 1130 HA3 -0.00 0.10 0.90 -0.51 4.01 4.50 2wbrA3 PRO 1131 HA -0.06 0.23 0.76 -0.51 4.44 4.86 2wbrA3 PRO 1131 HB2 -0.03 0.08 -0.03 -0.04 2.28 2.25 2wbrA3 PRO 1131 HB3 -0.03 0.09 0.09 -0.04 2.02 2.13 2wbrA3 PRO 1131 HG2 -0.02 0.02 0.07 -0.04 2.03 2.06 2wbrA3 PRO 1131 HG3 -0.02 0.11 0.01 -0.04 2.03 2.09 2wbrA3 PRO 1131 HD2 -0.01 0.25 -0.12 -0.04 3.68 3.76 2wbrA3 PRO 1131 HD3 -0.01 0.04 -0.38 -0.04 3.65 3.26 2wbrA3 THR 1132 H -0.03 0.24 0.07 -0.55 8.28 8.02 2wbrA3 THR 1132 HA -0.04 0.11 0.48 -0.75 4.39 4.18 2wbrA3 THR 1132 HB -0.01 0.03 0.09 -0.04 4.32 4.38 2wbrA3 THR 1132 HG23 -0.02 0.02 -0.04 -0.04 1.22 1.15 2wbrA3 LEU 1133 H -0.03 0.04 -0.28 -0.55 8.37 7.56 2wbrA3 LEU 1133 HA -0.01 0.12 0.33 -0.75 4.35 4.03 2wbrA3 LEU 1133 HB2 0.02 0.05 0.03 -0.04 1.64 1.69 2wbrA3 LEU 1133 HB3 -0.02 -0.06 0.01 -0.04 1.64 1.53 2wbrA3 LEU 1133 HG 0.03 0.02 -0.31 -0.04 1.64 1.34 2wbrA3 LEU 1133 HD13 0.08 0.02 -0.08 -0.04 0.93 0.90 2wbrA3 LEU 1133 HD23 0.12 0.01 -0.16 -0.04 0.89 0.82 2wbrA3 ARG 1134 H -0.15 0.14 -0.50 -0.55 8.46 7.40 2wbrA3 ARG 1134 HA -0.81 0.04 0.32 -0.75 4.34 3.13 2wbrA3 ARG 1134 HB2 -0.29 0.12 0.13 -0.04 1.90 1.82 2wbrA3 ARG 1134 HB3 -0.19 0.05 0.11 -0.04 1.80 1.74 2wbrA3 ARG 1134 HG2 -0.28 -0.02 -0.23 -0.04 1.67 1.11 2wbrA3 ARG 1134 HG3 -0.61 -0.03 -0.01 -0.04 1.67 0.98 2wbrA3 ARG 1134 HD2 -0.10 0.04 0.04 -0.04 3.22 3.16 2wbrA3 ARG 1134 HD3 -0.10 -0.03 0.01 -0.04 3.22 3.06 2wbrA3 THR 1135 H -0.13 0.52 -0.29 -0.55 8.28 7.84 2wbrA3 THR 1135 HA -0.12 0.01 0.32 -0.75 4.39 3.85 2wbrA3 THR 1135 HB -0.07 -0.03 0.01 -0.04 4.32 4.19 2wbrA3 THR 1135 HG23 -0.07 -0.04 -0.01 -0.04 1.22 1.06 2wbrA3 LEU 1136 H -0.08 0.50 -0.27 -0.55 8.37 7.97 2wbrA3 LEU 1136 HA -0.12 -0.01 0.37 -0.75 4.35 3.84 2wbrA3 LEU 1136 HB2 -0.01 0.02 0.10 -0.04 1.64 1.71 2wbrA3 LEU 1136 HB3 0.04 0.14 0.10 -0.04 1.64 1.88 2wbrA3 LEU 1136 HG 0.23 -0.00 -0.21 -0.04 1.64 1.63 2wbrA3 LEU 1136 HD13 -0.05 -0.01 -0.00 -0.04 0.93 0.83 2wbrA3 LEU 1136 HD23 0.15 -0.01 -0.08 -0.04 0.89 0.91 2wbrA3 CYS 1137 H -0.06 0.41 -0.31 -0.55 8.50 7.99 2wbrA3 CYS 1137 HA 0.34 -0.00 0.32 -0.75 4.58 4.48 2wbrA3 CYS 1137 HB2 -0.29 0.16 0.10 -0.04 2.97 2.91 2wbrA3 CYS 1137 HB3 0.35 -0.05 -0.06 -0.04 2.97 3.17 2wbrA3 MET 1138 H -0.11 0.42 -0.22 -0.55 8.47 8.02 2wbrA3 MET 1138 HA -0.09 0.11 0.38 -0.75 4.52 4.17 2wbrA3 MET 1138 HB2 -0.11 -0.02 0.09 -0.04 2.15 2.06 2wbrA3 MET 1138 HB3 -0.09 0.11 0.11 -0.04 2.03 2.12 2wbrA3 MET 1138 HG2 -0.07 0.02 -0.13 -0.04 2.63 2.40 2wbrA3 MET 1138 HG3 -0.08 -0.10 0.08 -0.04 2.56 2.42 2wbrA3 MET 1138 HE3 -0.08 -0.01 -0.03 -0.04 2.10 1.94 2wbrA3 GLN 1139 H -0.11 0.42 -0.25 -0.55 8.47 7.98 2wbrA3 GLN 1139 HA -0.09 -0.04 0.33 -0.75 4.36 3.80 2wbrA3 GLN 1139 HB2 -0.29 0.18 0.15 -0.04 2.15 2.15 2wbrA3 GLN 1139 HB3 -0.19 -0.08 -0.00 -0.04 2.02 1.71 2wbrA3 GLN 1139 HG2 -0.09 -0.07 -0.01 -0.04 2.40 2.19 2wbrA3 GLN 1139 HG3 -0.11 0.25 0.06 -0.04 2.39 2.55 2wbrA3 GLN 1139 HE21 -0.07 -0.02 -0.06 -0.04 6.97 6.78 2wbrA3 GLN 1139 HE22 -0.07 -0.05 -0.06 -0.04 7.69 7.47 2wbrA3 HIS 1140 H -0.11 0.39 -0.28 -0.55 8.41 7.86 2wbrA3 HIS 1140 HA 0.03 -0.05 0.39 -0.75 4.63 4.25 2wbrA3 HIS 1140 HB2 0.08 0.19 0.15 -0.04 3.26 3.64 2wbrA3 HIS 1140 HB3 0.12 -0.10 -0.02 -0.04 3.20 3.16 2wbrA3 HIS 1140 HD2 0.06 -0.06 -0.34 -0.04 6.97 6.58 2wbrA3 HIS 1140 HE1 0.02 -0.04 -0.06 -0.04 7.75 7.63 2wbrA3 GLY 1141 H 0.01 0.52 -0.15 -0.55 8.43 8.27 2wbrA3 GLY 1141 HA2 -0.10 -0.13 0.23 -0.51 4.01 3.51 2wbrA3 GLY 1141 HA3 -0.01 0.07 0.59 -0.51 4.01 4.16 2wbrA3 PRO 1142 HA -0.09 0.10 0.43 -0.51 4.44 4.37 2wbrA3 PRO 1142 HB2 -0.09 -0.07 -0.00 -0.04 2.28 2.07 2wbrA3 PRO 1142 HB3 -0.07 0.05 0.08 -0.04 2.02 2.04 2wbrA3 PRO 1142 HG2 -0.04 -0.06 0.10 -0.04 2.03 1.99 2wbrA3 PRO 1142 HG3 -0.04 0.09 0.09 -0.04 2.03 2.12 2wbrA3 PRO 1142 HD2 -0.06 -0.07 0.23 -0.04 3.68 3.74 2wbrA3 PRO 1142 HD3 -0.03 0.20 0.20 -0.04 3.65 3.98 2wbrA3 LEU 1143 H -0.09 0.13 0.16 -0.55 8.37 8.02 2wbrA3 LEU 1143 HA -0.14 0.17 0.66 -0.75 4.35 4.29 2wbrA3 LEU 1143 HB2 -0.08 0.08 0.03 -0.04 1.64 1.63 2wbrA3 LEU 1143 HB3 -0.06 -0.02 0.15 -0.04 1.64 1.67 2wbrA3 LEU 1143 HG 0.01 -0.05 -0.39 -0.04 1.64 1.17 2wbrA3 LEU 1143 HD13 0.14 0.02 -0.16 -0.04 0.93 0.88 2wbrA3 LEU 1143 HD23 -0.05 -0.00 -0.09 -0.04 0.89 0.71 2wbrA3 VAL 1144 H -0.13 0.31 0.14 -0.55 8.24 8.01 2wbrA3 VAL 1144 HA -0.07 0.12 0.72 -0.75 4.13 4.14 2wbrA3 VAL 1144 HB -0.15 0.02 0.08 -0.04 2.12 2.03 2wbrA3 VAL 1144 HG13 -0.08 -0.01 -0.08 -0.04 0.97 0.76 2wbrA3 VAL 1144 HG23 -0.11 -0.00 -0.17 -0.04 0.95 0.63 2wbrA3 SER 1145 H -0.09 0.19 0.16 -0.55 8.46 8.17 2wbrA3 SER 1145 HA -0.05 0.14 0.58 -0.75 4.49 4.40 2wbrA3 SER 1145 HB2 -0.05 0.10 -0.24 -0.04 3.95 3.71 2wbrA3 SER 1145 HB3 -0.08 -0.06 0.01 -0.04 3.93 3.75 2wbrA3 PHE 1146 H -0.04 0.25 0.11 -0.55 8.34 8.11 2wbrA3 PHE 1146 HA -0.01 0.19 0.91 -0.75 4.62 4.96 2wbrA3 PHE 1146 HB2 -0.06 -0.03 -0.30 -0.04 3.15 2.73 2wbrA3 PHE 1146 HB3 -0.04 -0.01 0.05 -0.04 3.06 3.02 2wbrA3 PHE 1146 HD2 0.02 0.01 -0.31 -0.04 7.28 6.97 2wbrA3 PHE 1146 HE2 0.10 -0.03 -0.19 -0.04 7.38 7.22 2wbrA3 PHE 1146 HZ 0.10 0.00 -0.20 -0.04 7.32 7.17 2wbrA3 HIS 1147 H 0.02 0.63 0.22 -0.55 8.41 8.73 2wbrA3 HIS 1147 HA 0.16 0.20 0.88 -0.75 4.63 5.11 2wbrA3 HIS 1147 HB2 0.16 0.00 0.16 -0.04 3.26 3.54 2wbrA3 HIS 1147 HB3 0.12 0.01 0.04 -0.04 3.20 3.33 2wbrA3 HIS 1147 HD2 0.05 0.07 0.13 -0.04 6.97 7.19 2wbrA3 HIS 1147 HE1 0.08 -0.01 -0.04 -0.04 7.75 7.75 2wbrA3 PRO 1148 HA 0.31 0.04 0.80 -0.51 4.44 5.08 2wbrA3 PRO 1148 HB2 0.16 -0.01 -0.10 -0.04 2.28 2.28 2wbrA3 PRO 1148 HB3 0.43 0.01 -0.02 -0.04 2.02 2.39 2wbrA3 PRO 1148 HG2 0.06 -0.02 0.10 -0.04 2.03 2.13 2wbrA3 PRO 1148 HG3 0.06 0.06 0.04 -0.04 2.03 2.15 2wbrA3 PRO 1148 HD2 0.13 0.10 0.21 -0.04 3.68 4.08 2wbrA3 PRO 1148 HD3 0.40 0.18 -0.07 -0.04 3.65 4.13 2wbrA3 TYR 1149 H 0.32 0.62 0.42 -0.55 8.29 9.10 2wbrA3 TYR 1149 HA 0.07 0.12 0.92 -0.75 4.56 4.91 2wbrA3 TYR 1149 HB2 0.06 0.25 0.24 -0.04 3.06 3.58 2wbrA3 TYR 1149 HB3 0.04 -0.26 0.05 -0.04 2.98 2.77 2wbrA3 TYR 1149 HD2 0.05 -0.04 -0.04 -0.04 7.15 7.08 2wbrA3 TYR 1149 HE2 0.01 0.01 -0.04 -0.04 6.85 6.79 2wbrA3 LEU 1150 H 0.09 0.19 0.11 -0.55 8.37 8.21 2wbrA3 LEU 1150 HA 0.10 0.13 0.58 -0.75 4.35 4.40 2wbrA3 LEU 1150 HB2 0.05 0.04 0.07 -0.04 1.64 1.76 2wbrA3 LEU 1150 HB3 0.05 0.04 0.11 -0.04 1.64 1.80 2wbrA3 LEU 1150 HG 0.07 -0.30 0.25 -0.04 1.64 1.62 2wbrA3 LEU 1150 HD13 0.05 -0.02 -0.03 -0.04 0.93 0.89 2wbrA3 LEU 1150 HD23 0.02 -0.01 0.10 -0.04 0.89 0.96 2wbrA3 ASN 1151 H 0.14 0.05 0.05 -0.55 8.53 8.22 2wbrA3 ASN 1151 HA 0.06 0.08 0.26 -0.75 4.76 4.41 2wbrA3 ASN 1151 HB2 0.09 0.02 0.17 -0.04 2.88 3.11 2wbrA3 ASN 1151 HB3 0.11 -0.07 0.14 -0.04 2.79 2.94 2wbrA3 ASN 1151 HD21 0.06 -0.01 0.03 -0.04 7.03 7.07 2wbrA3 ASN 1151 HD22 0.03 0.01 0.00 -0.04 7.74 7.74 2wbrA3 GLN 1152 H 0.11 0.02 -0.12 -0.55 8.47 7.94 2wbrA3 GLN 1152 HA 0.02 0.09 0.47 -0.75 4.36 4.18 2wbrA3 GLN 1152 HB2 0.01 -0.04 0.02 -0.04 2.15 2.11 2wbrA3 GLN 1152 HB3 -0.03 0.04 0.02 -0.04 2.02 2.00 2wbrA3 GLN 1152 HG2 -0.04 0.04 0.01 -0.04 2.40 2.36 2wbrA3 GLN 1152 HG3 -0.01 -0.11 0.03 -0.04 2.39 2.26 2wbrA3 GLN 1152 HE21 -0.11 -0.03 -0.00 -0.04 6.97 6.79 2wbrA3 GLN 1152 HE22 -0.23 0.08 -0.01 -0.04 7.69 7.49 2wbrA3 GLY 1153 H 0.10 0.04 -0.78 -0.55 8.43 7.24 2wbrA3 GLY 1153 HA2 0.06 0.10 0.61 -0.51 4.01 4.27 2wbrA3 GLY 1153 HA3 0.09 0.10 0.25 -0.51 4.01 3.94 2wbrA3 ILE 1154 H 0.12 0.12 -0.05 -0.55 8.25 7.89 2wbrA3 ILE 1154 HA 0.09 0.24 0.94 -0.75 4.18 4.70 2wbrA3 ILE 1154 HB 0.05 0.03 -0.01 -0.04 1.89 1.92 2wbrA3 ILE 1154 HG12 0.01 -0.07 -0.15 -0.04 1.49 1.23 2wbrA3 ILE 1154 HG13 0.10 -0.06 0.02 -0.04 1.21 1.23 2wbrA3 ILE 1154 HG23 0.02 0.02 -0.30 -0.04 0.93 0.63 2wbrA3 ILE 1154 HD13 -0.09 0.02 -0.09 -0.04 0.88 0.67 2wbrA3 ALA 1155 H 0.11 0.75 0.32 -0.55 8.40 9.03 2wbrA3 ALA 1155 HA 0.23 0.09 0.87 -0.75 4.34 4.78 2wbrA3 ALA 1155 HB3 0.26 -0.00 -0.03 -0.04 1.41 1.59 2wbrA3 LEU 1156 H 0.10 0.54 0.24 -0.55 8.37 8.70 2wbrA3 LEU 1156 HA 0.01 0.19 1.05 -0.75 4.35 4.85 2wbrA3 LEU 1156 HB2 0.07 -0.02 -0.03 -0.04 1.64 1.62 2wbrA3 LEU 1156 HB3 0.14 0.02 0.14 -0.04 1.64 1.91 2wbrA3 LEU 1156 HG 0.35 0.02 -0.23 -0.04 1.64 1.74 2wbrA3 LEU 1156 HD13 0.10 0.00 -0.03 -0.04 0.93 0.96 2wbrA3 LEU 1156 HD23 -0.01 -0.00 -0.07 -0.04 0.89 0.76 2wbrA3 CYS 1157 H 0.00 0.60 0.37 -0.55 8.50 8.93 2wbrA3 CYS 1157 HA -0.31 0.17 0.98 -0.75 4.58 4.67 2wbrA3 CYS 1157 HB2 -0.29 0.06 0.02 -0.04 2.97 2.71 2wbrA3 CYS 1157 HB3 -2.21 -0.04 -0.28 -0.04 2.97 0.40 2wbrA3 LYS 1158 H -0.17 0.48 0.34 -0.55 8.42 8.51 2wbrA3 LYS 1158 HA -0.48 0.17 1.00 -0.75 4.32 4.25 2wbrA3 LYS 1158 HB2 -1.28 -0.02 -0.00 -0.04 1.87 0.53 2wbrA3 LYS 1158 HB3 -0.45 -0.11 0.14 -0.04 1.79 1.34 2wbrA3 LYS 1158 HG2 -0.56 0.13 -0.05 -0.04 1.46 0.94 2wbrA3 LYS 1158 HG3 -1.72 0.15 0.09 -0.04 1.46 -0.07 2wbrA3 LYS 1158 HD2 -0.82 -0.02 -0.05 -0.04 1.69 0.75 2wbrA3 LYS 1158 HD3 -0.37 -0.05 -0.07 -0.04 1.68 1.15 2wbrA3 LYS 1158 HE2 -0.59 -0.01 -0.08 -0.04 2.99 2.27 2wbrA3 LYS 1158 HE3 -0.11 -0.03 -0.05 -0.04 2.99 2.76 2wbrA3 TYR 1159 H -0.08 0.38 0.13 -0.55 8.29 8.18 2wbrA3 TYR 1159 HA -0.10 0.29 0.83 -0.75 4.56 4.82 2wbrA3 TYR 1159 HB2 -0.11 -0.04 -0.03 -0.04 3.06 2.85 2wbrA3 TYR 1159 HB3 -0.07 -0.13 -0.01 -0.04 2.98 2.74 2wbrA3 TYR 1159 HD2 -0.05 -0.15 -0.48 -0.04 7.15 6.42 2wbrA3 TYR 1159 HE2 0.04 0.03 -0.20 -0.04 6.85 6.67 2wbrA3 THR 1160 H -0.03 0.21 0.15 -0.55 8.28 8.06 2wbrA3 THR 1160 HA -0.07 0.11 0.40 -0.75 4.39 4.08 2wbrA3 THR 1160 HB -0.04 0.01 0.05 -0.04 4.32 4.30 2wbrA3 THR 1160 HG23 -0.08 0.04 -0.01 -0.04 1.22 1.12 2wbrA3 THR 1161 H 0.05 0.08 0.01 -0.55 8.28 7.87 2wbrA3 THR 1161 HA -0.00 0.27 0.92 -0.75 4.39 4.83 2wbrA3 THR 1161 HB 0.01 -0.06 0.08 -0.04 4.32 4.31 2wbrA3 THR 1161 HG23 -0.01 0.08 -0.15 -0.04 1.22 1.11 2wbrA3 ARG 1162 H 0.01 0.25 0.17 -0.55 8.46 8.34 2wbrA3 ARG 1162 HA -0.00 0.07 0.33 -0.75 4.34 3.99 2wbrA3 ARG 1162 HB2 0.01 -0.02 0.15 -0.04 1.90 2.01 2wbrA3 ARG 1162 HB3 0.01 0.07 0.03 -0.04 1.80 1.87 2wbrA3 ARG 1162 HG2 0.03 0.00 -0.04 -0.04 1.67 1.62 2wbrA3 ARG 1162 HG3 0.02 -0.01 0.12 -0.04 1.67 1.76 2wbrA3 ARG 1162 HD2 0.03 -0.00 0.03 -0.04 3.22 3.24 2wbrA3 ARG 1162 HD3 0.04 0.01 -0.02 -0.04 3.22 3.21 2wbrA3 GLU 1163 H 0.01 0.08 -0.12 -0.55 8.60 8.03 2wbrA3 GLU 1163 HA 0.00 0.11 0.33 -0.75 4.29 3.98 2wbrA3 GLU 1163 HB2 0.01 -0.05 0.09 -0.04 2.09 2.10 2wbrA3 GLU 1163 HB3 0.01 0.09 -0.00 -0.04 1.99 2.05 2wbrA3 GLU 1163 HG2 0.01 0.08 0.03 -0.04 2.34 2.41 2wbrA3 GLU 1163 HG3 0.01 0.03 0.02 -0.04 2.34 2.36 2wbrA3 GLU 1164 H 0.04 0.03 -0.24 -0.55 8.60 7.88 2wbrA3 GLU 1164 HA 0.06 0.11 0.42 -0.75 4.29 4.13 2wbrA3 GLU 1164 HB2 0.15 -0.02 0.11 -0.04 2.09 2.28 2wbrA3 GLU 1164 HB3 0.23 0.12 0.04 -0.04 1.99 2.33 2wbrA3 GLU 1164 HG2 0.06 0.10 0.05 -0.04 2.34 2.51 2wbrA3 GLU 1164 HG3 0.05 -0.14 0.05 -0.04 2.34 2.26 2wbrA3 ALA 1165 H -0.00 0.31 -0.33 -0.55 8.40 7.82 2wbrA3 ALA 1165 HA -0.76 0.05 0.30 -0.75 4.34 3.17 2wbrA3 ALA 1165 HB3 -0.14 0.04 0.03 -0.04 1.41 1.30 2wbrA3 ASN 1166 H -0.06 0.43 -0.13 -0.55 8.53 8.22 2wbrA3 ASN 1166 HA -0.06 0.03 0.34 -0.75 4.76 4.31 2wbrA3 ASN 1166 HB2 -0.02 0.10 0.16 -0.04 2.88 3.08 2wbrA3 ASN 1166 HB3 -0.02 -0.01 0.03 -0.04 2.79 2.75 2wbrA3 ASN 1166 HD21 -0.00 -0.03 -0.02 -0.04 7.03 6.93 2wbrA3 ASN 1166 HD22 -0.00 -0.06 -0.05 -0.04 7.74 7.59 2wbrA3 LYS 1167 H -0.03 0.41 -0.21 -0.55 8.42 8.04 2wbrA3 LYS 1167 HA -0.02 0.01 0.41 -0.75 4.32 3.96 2wbrA3 LYS 1167 HB2 0.02 0.14 0.15 -0.04 1.87 2.14 2wbrA3 LYS 1167 HB3 0.02 -0.00 0.03 -0.04 1.79 1.79 2wbrA3 LYS 1167 HG2 0.00 -0.04 0.03 -0.04 1.46 1.41 2wbrA3 LYS 1167 HG3 0.00 0.21 0.12 -0.04 1.46 1.75 2wbrA3 LYS 1167 HD2 0.03 -0.03 -0.04 -0.04 1.69 1.62 2wbrA3 LYS 1167 HD3 0.02 0.01 -0.00 -0.04 1.68 1.67 2wbrA3 LYS 1167 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 2wbrA3 LYS 1167 HE3 0.01 -0.02 -0.06 -0.04 2.99 2.89 2wbrA3 ALA 1168 H -0.09 0.47 -0.27 -0.55 8.40 7.96 2wbrA3 ALA 1168 HA -0.04 0.02 0.33 -0.75 4.34 3.90 2wbrA3 ALA 1168 HB3 -0.20 0.03 0.03 -0.04 1.41 1.23 2wbrA3 GLN 1169 H -0.14 0.48 -0.22 -0.55 8.47 8.05 2wbrA3 GLN 1169 HA -0.05 -0.02 0.33 -0.75 4.36 3.86 2wbrA3 GLN 1169 HB2 -0.09 0.02 0.05 -0.04 2.15 2.10 2wbrA3 GLN 1169 HB3 -0.05 0.12 0.11 -0.04 2.02 2.16 2wbrA3 GLN 1169 HG2 -0.01 0.02 -0.21 -0.04 2.40 2.16 2wbrA3 GLN 1169 HG3 -0.01 -0.06 -0.14 -0.04 2.39 2.13 2wbrA3 GLN 1169 HE21 -0.01 -0.05 -0.04 -0.04 6.97 6.83 2wbrA3 GLN 1169 HE22 -0.02 0.07 -0.05 -0.04 7.69 7.65 2wbrA3 MET 1170 H -0.04 0.43 -0.21 -0.55 8.47 8.10 2wbrA3 MET 1170 HA -0.02 -0.01 0.33 -0.75 4.52 4.07 2wbrA3 MET 1170 HB2 -0.02 0.13 0.17 -0.04 2.15 2.39 2wbrA3 MET 1170 HB3 -0.01 -0.04 0.02 -0.04 2.03 1.96 2wbrA3 MET 1170 HG2 -0.01 -0.05 0.03 -0.04 2.63 2.55 2wbrA3 MET 1170 HG3 -0.02 0.26 0.10 -0.04 2.56 2.85 2wbrA3 MET 1170 HE3 -0.01 -0.03 -0.06 -0.04 2.10 1.96 2wbrA3 ALA 1171 H -0.05 0.37 -0.24 -0.55 8.40 7.93 2wbrA3 ALA 1171 HA -0.04 0.03 0.44 -0.75 4.34 4.02 2wbrA3 ALA 1171 HB3 -0.08 0.00 0.06 -0.04 1.41 1.36 2wbrA3 LEU 1172 H -0.07 0.48 -0.10 -0.55 8.37 8.13 2wbrA3 LEU 1172 HA -0.05 -0.02 0.26 -0.75 4.35 3.79 2wbrA3 LEU 1172 HB2 -0.02 0.02 0.03 -0.04 1.64 1.63 2wbrA3 LEU 1172 HB3 0.01 -0.09 -0.11 -0.04 1.64 1.41 2wbrA3 LEU 1172 HG -0.12 0.14 0.07 -0.04 1.64 1.69 2wbrA3 LEU 1172 HD13 0.04 -0.05 -0.14 -0.04 0.93 0.73 2wbrA3 LEU 1172 HD23 -0.08 -0.02 -0.12 -0.04 0.89 0.63 2wbrA3 ASN 1173 H -0.03 0.50 -0.27 -0.55 8.53 8.18 2wbrA3 ASN 1173 HA -0.00 -0.29 0.50 -0.75 4.76 4.21 2wbrA3 ASN 1173 HB2 0.01 0.08 0.17 -0.04 2.88 3.10 2wbrA3 ASN 1173 HB3 -0.01 0.08 0.09 -0.04 2.79 2.91 2wbrA3 ASN 1173 HD21 0.02 -0.01 -0.00 -0.04 7.03 7.00 2wbrA3 ASN 1173 HD22 0.06 -0.07 0.05 -0.04 7.74 7.74 2wbrA3 ASN 1174 H -0.17 -0.03 0.36 -0.55 8.53 8.15 2wbrA3 ASN 1174 HA -0.35 -0.07 0.36 -0.75 4.76 3.94 2wbrA3 ASN 1174 HB2 -0.05 0.31 -0.13 -0.04 2.88 2.97 2wbrA3 ASN 1174 HB3 -0.06 -0.07 0.19 -0.04 2.79 2.81 2wbrA3 ASN 1174 HD21 0.01 0.09 -0.10 -0.04 7.03 6.98 2wbrA3 ASN 1174 HD22 0.05 -0.05 -0.03 -0.04 7.74 7.67 2wbrA3 CYS 1175 H -0.27 0.48 -0.02 -0.55 8.50 8.16 2wbrA3 CYS 1175 HA -0.09 0.09 0.71 -0.75 4.58 4.54 2wbrA3 CYS 1175 HB2 -0.08 0.33 -0.17 -0.04 2.97 3.01 2wbrA3 CYS 1175 HB3 -0.09 -0.03 0.08 -0.04 2.97 2.89 2wbrA3 VAL 1176 H -0.06 0.17 0.20 -0.55 8.24 8.00 2wbrA3 VAL 1176 HA -0.08 0.13 0.94 -0.75 4.13 4.37 2wbrA3 VAL 1176 HB -0.03 -0.03 0.16 -0.04 2.12 2.17 2wbrA3 VAL 1176 HG13 -0.02 0.01 -0.03 -0.04 0.97 0.89 2wbrA3 VAL 1176 HG23 -0.06 -0.00 -0.13 -0.04 0.95 0.71 2wbrA3 LEU 1177 H -0.03 0.59 0.32 -0.55 8.37 8.70 2wbrA3 LEU 1177 HA -0.00 0.16 0.81 -0.75 4.35 4.57 2wbrA3 LEU 1177 HB2 0.00 0.05 -0.15 -0.04 1.64 1.50 2wbrA3 LEU 1177 HB3 0.00 0.04 -0.08 -0.04 1.64 1.56 2wbrA3 LEU 1177 HG 0.01 0.02 -0.01 -0.04 1.64 1.62 2wbrA3 LEU 1177 HD13 0.01 -0.01 0.07 -0.04 0.93 0.96 2wbrA3 LEU 1177 HD23 0.02 0.00 -0.08 -0.04 0.89 0.79 2wbrA3 ALA 1178 H 0.01 0.13 0.10 -0.55 8.40 8.09 2wbrA3 ALA 1178 HA 0.00 0.00 0.34 -0.75 4.34 3.93 2wbrA3 ALA 1178 HB3 0.01 0.01 0.13 -0.04 1.41 1.52 2wbrA3 ASN 1179 H 0.01 0.15 0.28 -0.55 8.53 8.42 2wbrA3 ASN 1179 HA 0.01 -0.02 0.35 -0.75 4.76 4.35 2wbrA3 ASN 1179 HB2 0.01 -0.04 0.11 -0.04 2.88 2.92 2wbrA3 ASN 1179 HB3 0.01 -0.10 -0.32 -0.04 2.79 2.34 2wbrA3 ASN 1179 HD21 0.02 -0.08 -0.09 -0.04 7.03 6.85 2wbrA3 ASN 1179 HD22 0.02 -0.04 -0.06 -0.04 7.74 7.62 2wbrA3 THR 1180 H 0.01 0.51 -0.45 -0.55 8.28 7.80 2wbrA3 THR 1180 HA 0.04 0.12 0.83 -0.75 4.39 4.62 2wbrA3 THR 1180 HB 0.03 0.02 -0.24 -0.04 4.32 4.09 2wbrA3 THR 1180 HG23 0.02 -0.01 -0.29 -0.04 1.22 0.90 2wbrA3 THR 1181 H 0.07 0.19 0.19 -0.55 8.28 8.18 2wbrA3 THR 1181 HA -0.08 0.17 1.03 -0.75 4.39 4.75 2wbrA3 THR 1181 HB 0.22 -0.02 0.13 -0.04 4.32 4.61 2wbrA3 THR 1181 HG23 -0.39 0.01 -0.11 -0.04 1.22 0.70 2wbrA3 ILE 1182 H -0.21 0.68 0.32 -0.55 8.25 8.50 2wbrA3 ILE 1182 HA 0.06 0.26 0.97 -0.75 4.18 4.71 2wbrA3 ILE 1182 HB -0.07 0.08 0.13 -0.04 1.89 1.98 2wbrA3 ILE 1182 HG12 0.04 0.04 -0.19 -0.04 1.49 1.33 2wbrA3 ILE 1182 HG13 -0.01 -0.11 -0.37 -0.04 1.21 0.67 2wbrA3 ILE 1182 HG23 0.04 -0.00 -0.11 -0.04 0.93 0.81 2wbrA3 ILE 1182 HD13 0.02 -0.02 -0.15 -0.04 0.88 0.69 2wbrA3 PHE 1183 H 0.25 0.48 0.30 -0.55 8.34 8.82 2wbrA3 PHE 1183 HA 0.01 -0.06 1.03 -0.75 4.62 4.85 2wbrA3 PHE 1183 HB2 0.02 0.03 0.02 -0.04 3.15 3.17 2wbrA3 PHE 1183 HB3 0.01 -0.00 0.01 -0.04 3.06 3.04 2wbrA3 PHE 1183 HD2 0.01 0.07 -0.05 -0.04 7.28 7.28 2wbrA3 PHE 1183 HE2 0.01 0.01 -0.05 -0.04 7.38 7.31 2wbrA3 PHE 1183 HZ 0.01 -0.01 -0.05 -0.04 7.32 7.23 2wbrA3 ALA 1184 H 0.14 0.10 0.24 -0.55 8.40 8.34 2wbrA3 ALA 1184 HA 0.08 0.22 1.00 -0.75 4.34 4.89 2wbrA3 ALA 1184 HB3 0.02 0.01 -0.13 -0.04 1.41 1.27 2wbrA3 GLU 1185 H 0.05 0.67 0.35 -0.55 8.60 9.12 2wbrA3 GLU 1185 HA 0.03 0.14 0.78 -0.75 4.29 4.49 2wbrA3 GLU 1185 HB2 0.03 0.04 -0.02 -0.04 2.09 2.09 2wbrA3 GLU 1185 HB3 0.02 -0.05 0.02 -0.04 1.99 1.93 2wbrA3 GLU 1185 HG2 0.04 0.10 -0.10 -0.04 2.34 2.35 2wbrA3 GLU 1185 HG3 0.07 -0.10 -0.66 -0.04 2.34 1.61 2wbrA3 SER 1186 H 0.01 0.14 0.07 -0.55 8.46 8.14 2wbrA3 SER 1186 HA 0.04 0.22 0.95 -0.75 4.49 4.94 2wbrA3 SER 1186 HB2 0.03 0.03 0.12 -0.04 3.95 4.09 2wbrA3 SER 1186 HB3 0.02 0.03 0.03 -0.04 3.93 3.97 2wbrA3 PRO 1187 HA -0.03 0.02 0.38 -0.51 4.44 4.30 2wbrA3 PRO 1187 HB2 -0.09 0.02 -0.13 -0.04 2.28 2.04 2wbrA3 PRO 1187 HB3 -0.04 0.03 0.01 -0.04 2.02 1.98 2wbrA3 PRO 1187 HG2 -0.04 0.03 -0.11 -0.04 2.03 1.87 2wbrA3 PRO 1187 HG3 -0.02 0.06 -0.07 -0.04 2.03 1.97 2wbrA3 PRO 1187 HD2 0.05 0.13 0.14 -0.04 3.68 3.95 2wbrA3 PRO 1187 HD3 0.02 0.14 -0.16 -0.04 3.65 3.61 2wbrA3 SER 1188 H -0.05 0.07 0.17 -0.55 8.46 8.10 2wbrA3 SER 1188 HA -0.03 0.18 0.48 -0.75 4.49 4.37 2wbrA3 SER 1188 HB2 -0.06 -0.20 0.13 -0.04 3.95 3.78 2wbrA3 SER 1188 HB3 -0.04 0.00 0.17 -0.04 3.93 4.02 2wbrA3 GLU 1189 H -0.04 0.20 0.18 -0.55 8.60 8.39 2wbrA3 GLU 1189 HA -0.26 0.15 0.46 -0.75 4.29 3.88 2wbrA3 GLU 1189 HB2 -0.03 -0.05 0.13 -0.04 2.09 2.09 2wbrA3 GLU 1189 HB3 -0.04 0.08 0.04 -0.04 1.99 2.03 2wbrA3 GLU 1189 HG2 0.07 0.08 0.09 -0.04 2.34 2.54 2wbrA3 GLU 1189 HG3 0.02 -0.03 0.14 -0.04 2.34 2.43 2wbrA3 ASN 1190 H -0.07 0.08 -0.12 -0.55 8.53 7.86 2wbrA3 ASN 1190 HA -0.08 0.13 0.50 -0.75 4.76 4.55 2wbrA3 ASN 1190 HB2 -0.06 -0.07 0.05 -0.04 2.88 2.76 2wbrA3 ASN 1190 HB3 -0.05 0.08 -0.01 -0.04 2.79 2.77 2wbrA3 ASN 1190 HD21 -0.03 0.01 0.02 -0.04 7.03 6.99 2wbrA3 ASN 1190 HD22 -0.03 0.05 0.01 -0.04 7.74 7.73 2wbrA3 GLU 1191 H -0.10 -0.04 -0.41 -0.55 8.60 7.51 2wbrA3 GLU 1191 HA -0.09 0.08 0.37 -0.75 4.29 3.90 2wbrA3 GLU 1191 HB2 -0.10 0.13 0.12 -0.04 2.09 2.20 2wbrA3 GLU 1191 HB3 -0.08 0.06 0.00 -0.04 1.99 1.93 2wbrA3 GLU 1191 HG2 -0.06 -0.07 0.04 -0.04 2.34 2.21 2wbrA3 GLU 1191 HG3 -0.05 -0.05 0.10 -0.04 2.34 2.30 2wbrA3 VAL 1192 H -0.26 0.53 -0.29 -0.55 8.24 7.67 2wbrA3 VAL 1192 HA -0.35 0.03 0.33 -0.75 4.13 3.38 2wbrA3 VAL 1192 HB -0.70 0.12 0.13 -0.04 2.12 1.63 2wbrA3 VAL 1192 HG13 -1.98 -0.01 -0.13 -0.04 0.97 -1.19 2wbrA3 VAL 1192 HG23 -0.55 -0.02 -0.14 -0.04 0.95 0.20 2wbrA3 GLN 1193 H -0.24 0.40 -0.25 -0.55 8.47 7.83 2wbrA3 GLN 1193 HA -0.14 0.01 0.36 -0.75 4.36 3.84 2wbrA3 GLN 1193 HB2 -0.11 0.03 0.13 -0.04 2.15 2.15 2wbrA3 GLN 1193 HB3 -0.09 0.11 0.12 -0.04 2.02 2.12 2wbrA3 GLN 1193 HG2 -0.05 0.02 -0.16 -0.04 2.40 2.17 2wbrA3 GLN 1193 HG3 -0.05 -0.02 0.02 -0.04 2.39 2.31 2wbrA3 GLN 1193 HE21 -0.02 0.00 -0.04 -0.04 6.97 6.87 2wbrA3 GLN 1193 HE22 -0.02 -0.02 -0.03 -0.04 7.69 7.58 2wbrA3 SER 1194 H -0.11 0.35 -0.30 -0.55 8.46 7.86 2wbrA3 SER 1194 HA -0.04 -0.00 0.36 -0.75 4.49 4.06 2wbrA3 SER 1194 HB2 -0.06 -0.02 0.11 -0.04 3.95 3.94 2wbrA3 SER 1194 HB3 -0.07 0.12 0.12 -0.04 3.93 4.06 2wbrA3 ILE 1195 H -0.11 0.34 -0.28 -0.55 8.25 7.66 2wbrA3 ILE 1195 HA -0.07 0.01 0.37 -0.75 4.18 3.73 2wbrA3 ILE 1195 HB -0.12 0.13 0.14 -0.04 1.89 2.00 2wbrA3 ILE 1195 HG12 -0.07 -0.06 -0.02 -0.04 1.49 1.30 2wbrA3 ILE 1195 HG13 -0.10 0.21 0.08 -0.04 1.21 1.37 2wbrA3 ILE 1195 HG23 -0.02 -0.03 -0.13 -0.04 0.93 0.71 2wbrA3 ILE 1195 HD13 -0.09 -0.05 -0.10 -0.04 0.88 0.61 2wbrA3 MET 1196 H -0.08 0.39 -0.18 -0.55 8.47 8.05 2wbrA3 MET 1196 HA 0.05 -0.05 0.31 -0.75 4.52 4.08 2wbrA3 MET 1196 HB2 -0.04 0.14 0.13 -0.04 2.15 2.34 2wbrA3 MET 1196 HB3 0.03 -0.10 0.01 -0.04 2.03 1.93 2wbrA3 MET 1196 HG2 0.07 -0.06 -0.02 -0.04 2.63 2.58 2wbrA3 MET 1196 HG3 -0.13 0.28 0.05 -0.04 2.56 2.71 2wbrA3 MET 1196 HE3 0.15 -0.01 -0.04 -0.04 2.10 2.16 2wbrA3 GLN 1197 H -0.04 0.37 -0.41 -0.55 8.47 7.85 2wbrA3 GLN 1197 HA -0.13 -0.04 0.67 -0.75 4.36 4.11 2wbrA3 GLN 1197 HB2 -0.04 -0.05 0.03 -0.04 2.15 2.05 2wbrA3 GLN 1197 HB3 -0.01 0.06 0.15 -0.04 2.02 2.18 2wbrA3 GLN 1197 HG2 -0.03 -0.00 -0.21 -0.04 2.40 2.12 2wbrA3 GLN 1197 HG3 -0.17 -0.05 0.00 -0.04 2.39 2.14 2wbrA3 GLN 1197 HE21 -0.02 -0.01 -0.03 -0.04 6.97 6.88 2wbrA3 GLN 1197 HE22 0.02 -0.04 -0.03 -0.04 7.69 7.60 2wbrA3 HIS 1198 H -0.28 0.03 0.07 -0.55 8.41 7.69 2wbrA3 HIS 1198 HA -0.02 -0.03 0.19 -0.75 4.63 4.02 2wbrA3 HIS 1198 HB2 -0.03 0.29 -0.21 -0.04 3.26 3.26 2wbrA3 HIS 1198 HB3 -0.03 -0.05 0.06 -0.04 3.20 3.14 2wbrA3 HIS 1198 HD2 -0.01 -0.00 0.03 -0.04 6.97 6.94 2wbrA3 HIS 1198 HE1 -0.01 -0.02 -0.03 -0.04 7.75 7.65