============================================================================= 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 -4.932 -10.064 -15.606 -99.200 -91.000 TRP6 5 1.020 -6.737 -10.717 -17.090 -99.200 -91.000 TRP 9 1.040 -4.348 -5.330 -5.653 -99.200 -91.000 TRP6 9 1.020 -5.734 -3.421 -5.088 -99.200 -91.000 HIS 31 0.900 7.745 4.442 -2.424 -99.200 -91.000 PHE 37 1.000 -1.335 5.133 -5.712 -99.200 -91.000 HIS 38 0.900 -9.191 4.558 -2.714 -99.200 -91.000 TYR 40 0.840 -9.919 4.516 4.445 -99.200 -91.000 TYR 50 0.840 3.218 0.016 -5.986 -99.200 -91.000 PHE 74 1.000 5.835 -2.872 11.794 -99.200 -91.000 HIS 89 0.900 -19.566 -4.055 4.466 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wbrA7 GLY 1110 HA2 0.02 -0.04 0.18 -0.51 4.01 3.66 2wbrA7 GLY 1110 HA3 0.02 -0.04 0.13 -0.51 4.01 3.62 2wbrA7 ALA 1111 H 0.04 0.08 0.11 -0.55 8.40 8.07 2wbrA7 ALA 1111 HA 0.07 0.15 0.81 -0.75 4.34 4.62 2wbrA7 ALA 1111 HB3 0.06 0.00 0.03 -0.04 1.41 1.47 2wbrA7 MET 1112 H 0.13 0.17 0.17 -0.55 8.47 8.40 2wbrA7 MET 1112 HA 0.08 0.15 0.88 -0.75 4.52 4.88 2wbrA7 MET 1112 HB2 0.13 -0.02 0.07 -0.04 2.15 2.29 2wbrA7 MET 1112 HB3 0.12 0.03 0.01 -0.04 2.03 2.16 2wbrA7 MET 1112 HG2 0.06 0.05 -0.17 -0.04 2.63 2.53 2wbrA7 MET 1112 HG3 0.06 0.04 -0.31 -0.04 2.56 2.31 2wbrA7 MET 1112 HE3 0.06 -0.01 -0.01 -0.04 2.10 2.10 2wbrA7 ALA 1113 H 0.09 0.15 0.16 -0.55 8.40 8.25 2wbrA7 ALA 1113 HA 0.01 0.16 0.83 -0.75 4.34 4.58 2wbrA7 ALA 1113 HB3 -0.10 0.01 0.02 -0.04 1.41 1.30 2wbrA7 TRP 1114 H -0.51 0.19 0.18 -0.55 7.97 7.28 2wbrA7 TRP 1114 HA 0.03 0.14 0.91 -0.75 4.62 4.95 2wbrA7 TRP 1114 HB2 0.03 0.04 0.08 -0.04 3.23 3.34 2wbrA7 TRP 1114 HB3 0.03 0.02 -0.08 -0.04 3.23 3.15 2wbrA7 TRP 1114 HD1 0.05 0.17 -0.18 -0.04 7.22 7.22 2wbrA7 TRP 1114 HE1 0.04 0.00 -0.03 -0.04 10.20 10.18 2wbrA7 TRP 1114 HE3 0.02 0.03 0.01 -0.04 7.59 7.61 2wbrA7 TRP 1114 HZ2 0.03 0.00 0.01 -0.04 7.44 7.45 2wbrA7 TRP 1114 HZ3 0.02 0.08 0.09 -0.04 7.13 7.27 2wbrA7 TRP 1114 HH2 0.02 -0.00 0.03 -0.04 7.19 7.20 2wbrA7 GLY 1115 H 0.19 0.09 0.15 -0.55 8.43 8.32 2wbrA7 GLY 1115 HA2 0.10 0.01 0.32 -0.51 4.01 3.93 2wbrA7 GLY 1115 HA3 0.02 0.13 0.66 -0.51 4.01 4.30 2wbrA7 SER 1116 H 0.21 0.13 0.16 -0.55 8.46 8.42 2wbrA7 SER 1116 HA 0.20 0.19 0.84 -0.75 4.49 4.97 2wbrA7 SER 1116 HB2 0.53 -0.05 0.02 -0.04 3.95 4.41 2wbrA7 SER 1116 HB3 0.13 0.11 -0.01 -0.04 3.93 4.13 2wbrA7 SER 1117 H 0.05 0.23 -0.06 -0.55 8.46 8.14 2wbrA7 SER 1117 HA 0.10 0.03 0.44 -0.75 4.49 4.32 2wbrA7 SER 1117 HB2 0.07 -0.04 -0.14 -0.04 3.95 3.80 2wbrA7 SER 1117 HB3 0.08 -0.06 -0.49 -0.04 3.93 3.42 2wbrA7 TRP 1118 H 0.22 0.21 0.22 -0.55 7.97 8.07 2wbrA7 TRP 1118 HA 0.06 0.15 0.93 -0.75 4.62 5.00 2wbrA7 TRP 1118 HB2 0.01 0.00 0.06 -0.04 3.23 3.26 2wbrA7 TRP 1118 HB3 0.02 0.03 -0.08 -0.04 3.23 3.16 2wbrA7 TRP 1118 HD1 0.04 0.18 -0.28 -0.04 7.22 7.11 2wbrA7 TRP 1118 HE1 0.05 -0.04 -0.10 -0.04 10.20 10.07 2wbrA7 TRP 1118 HE3 0.09 0.05 -0.14 -0.04 7.59 7.55 2wbrA7 TRP 1118 HZ2 0.07 -0.01 -0.07 -0.04 7.44 7.39 2wbrA7 TRP 1118 HZ3 0.15 0.01 -0.17 -0.04 7.13 7.08 2wbrA7 TRP 1118 HH2 0.11 0.02 -0.08 -0.04 7.19 7.20 2wbrA7 LEU 1119 H 0.11 0.56 0.28 -0.55 8.37 8.77 2wbrA7 LEU 1119 HA -0.02 0.19 0.92 -0.75 4.35 4.69 2wbrA7 LEU 1119 HB2 -0.30 0.02 0.10 -0.04 1.64 1.42 2wbrA7 LEU 1119 HB3 -0.22 0.03 -0.04 -0.04 1.64 1.37 2wbrA7 LEU 1119 HG -0.49 -0.19 -0.56 -0.04 1.64 0.36 2wbrA7 LEU 1119 HD13 -1.66 0.04 -0.05 -0.04 0.93 -0.78 2wbrA7 LEU 1119 HD23 -0.19 0.01 -0.05 -0.04 0.89 0.61 2wbrA7 LEU 1120 H 0.03 0.55 0.31 -0.55 8.37 8.72 2wbrA7 LEU 1120 HA 0.10 0.20 1.10 -0.75 4.35 5.00 2wbrA7 LEU 1120 HB2 0.08 -0.05 -0.03 -0.04 1.64 1.60 2wbrA7 LEU 1120 HB3 0.04 0.01 0.15 -0.04 1.64 1.80 2wbrA7 LEU 1120 HG 0.05 0.08 -0.28 -0.04 1.64 1.45 2wbrA7 LEU 1120 HD13 0.09 0.02 -0.10 -0.04 0.93 0.91 2wbrA7 LEU 1120 HD23 0.01 -0.02 -0.10 -0.04 0.89 0.74 2wbrA7 LEU 1121 H 0.06 0.56 0.33 -0.55 8.37 8.77 2wbrA7 LEU 1121 HA 0.04 0.23 1.05 -0.75 4.35 4.92 2wbrA7 LEU 1121 HB2 0.04 -0.05 0.12 -0.04 1.64 1.70 2wbrA7 LEU 1121 HB3 0.03 0.07 0.03 -0.04 1.64 1.72 2wbrA7 LEU 1121 HG -0.02 -0.07 -0.20 -0.04 1.64 1.32 2wbrA7 LEU 1121 HD13 -0.04 -0.01 -0.11 -0.04 0.93 0.73 2wbrA7 LEU 1121 HD23 -0.04 0.03 -0.12 -0.04 0.89 0.71 2wbrA7 LYS 1122 H 0.10 0.64 0.34 -0.55 8.42 8.95 2wbrA7 LYS 1122 HA 0.07 0.22 1.01 -0.75 4.32 4.86 2wbrA7 LYS 1122 HB2 0.07 -0.02 -0.05 -0.04 1.87 1.83 2wbrA7 LYS 1122 HB3 0.02 -0.02 0.07 -0.04 1.79 1.83 2wbrA7 LYS 1122 HG2 0.04 0.06 -0.20 -0.04 1.46 1.32 2wbrA7 LYS 1122 HG3 0.05 -0.02 -0.62 -0.04 1.46 0.82 2wbrA7 LYS 1122 HD2 -0.01 0.02 -0.07 -0.04 1.69 1.59 2wbrA7 LYS 1122 HD3 0.01 -0.02 -0.13 -0.04 1.68 1.49 2wbrA7 LYS 1122 HE2 0.01 -0.01 -0.14 -0.04 2.99 2.81 2wbrA7 LYS 1122 HE3 0.01 0.00 -0.15 -0.04 2.99 2.82 2wbrA7 ASN 1123 H 0.05 0.29 0.29 -0.55 8.53 8.62 2wbrA7 ASN 1123 HA 0.06 0.02 0.40 -0.75 4.76 4.48 2wbrA7 ASN 1123 HB2 0.18 -0.13 -0.16 -0.04 2.88 2.74 2wbrA7 ASN 1123 HB3 0.35 0.20 0.52 -0.04 2.79 3.82 2wbrA7 ASN 1123 HD21 0.26 0.83 0.35 -0.04 7.03 8.43 2wbrA7 ASN 1123 HD22 0.21 -0.15 0.13 -0.04 7.74 7.89 2wbrA7 LEU 1124 H 0.07 0.42 0.12 -0.55 8.37 8.43 2wbrA7 LEU 1124 HA 0.06 0.12 0.79 -0.75 4.35 4.56 2wbrA7 LEU 1124 HB2 0.07 -0.09 -0.10 -0.04 1.64 1.47 2wbrA7 LEU 1124 HB3 0.06 -0.02 -0.07 -0.04 1.64 1.57 2wbrA7 LEU 1124 HG 0.07 -0.00 -0.55 -0.04 1.64 1.11 2wbrA7 LEU 1124 HD13 0.07 -0.01 -0.34 -0.04 0.93 0.61 2wbrA7 LEU 1124 HD23 0.05 0.01 -0.15 -0.04 0.89 0.76 2wbrA7 THR 1125 H 0.04 0.09 0.09 -0.55 8.28 7.96 2wbrA7 THR 1125 HA 0.04 0.11 0.38 -0.75 4.39 4.16 2wbrA7 THR 1125 HB 0.03 -0.06 0.08 -0.04 4.32 4.33 2wbrA7 THR 1125 HG23 0.03 0.04 0.03 -0.04 1.22 1.28 2wbrA7 ALA 1126 H 0.03 0.14 0.18 -0.55 8.40 8.20 2wbrA7 ALA 1126 HA 0.04 0.31 0.26 -0.75 4.34 4.20 2wbrA7 ALA 1126 HB3 0.03 0.02 0.11 -0.04 1.41 1.53 2wbrA7 GLN 1127 H 0.03 -0.01 -0.52 -0.55 8.47 7.42 2wbrA7 GLN 1127 HA 0.02 0.12 0.42 -0.75 4.36 4.17 2wbrA7 GLN 1127 HB2 0.02 -0.01 -0.02 -0.04 2.15 2.10 2wbrA7 GLN 1127 HB3 0.02 0.01 0.11 -0.04 2.02 2.11 2wbrA7 GLN 1127 HG2 0.02 0.04 -0.06 -0.04 2.40 2.36 2wbrA7 GLN 1127 HG3 0.02 -0.09 -0.06 -0.04 2.39 2.22 2wbrA7 GLN 1127 HE21 0.01 0.00 -0.02 -0.04 6.97 6.93 2wbrA7 GLN 1127 HE22 0.01 0.01 -0.00 -0.04 7.69 7.67 2wbrA7 ILE 1128 H 0.03 0.41 -0.66 -0.55 8.25 7.48 2wbrA7 ILE 1128 HA 0.03 0.04 0.47 -0.75 4.18 3.97 2wbrA7 ILE 1128 HB 0.04 0.04 0.08 -0.04 1.89 2.01 2wbrA7 ILE 1128 HG12 0.04 -0.08 -0.04 -0.04 1.49 1.37 2wbrA7 ILE 1128 HG13 0.05 -0.02 -0.05 -0.04 1.21 1.14 2wbrA7 ILE 1128 HG23 0.04 -0.02 -0.36 -0.04 0.93 0.55 2wbrA7 ILE 1128 HD13 0.03 -0.01 -0.05 -0.04 0.88 0.82 2wbrA7 ASP 1129 H 0.02 0.24 0.18 -0.55 8.40 8.29 2wbrA7 ASP 1129 HA 0.02 0.14 0.51 -0.75 4.63 4.54 2wbrA7 ASP 1129 HB2 0.01 -0.01 0.20 -0.04 2.71 2.87 2wbrA7 ASP 1129 HB3 0.01 -0.03 0.05 -0.04 2.70 2.69 2wbrA7 GLY 1130 H 0.01 0.23 -0.13 -0.55 8.43 8.00 2wbrA7 GLY 1130 HA2 0.02 0.07 0.24 -0.51 4.01 3.84 2wbrA7 GLY 1130 HA3 0.02 0.11 0.88 -0.51 4.01 4.51 2wbrA7 PRO 1131 HA 0.02 0.22 0.76 -0.51 4.44 4.93 2wbrA7 PRO 1131 HB2 0.01 0.08 -0.03 -0.04 2.28 2.30 2wbrA7 PRO 1131 HB3 0.01 0.09 0.08 -0.04 2.02 2.16 2wbrA7 PRO 1131 HG2 0.01 0.02 0.07 -0.04 2.03 2.09 2wbrA7 PRO 1131 HG3 0.01 0.11 0.00 -0.04 2.03 2.11 2wbrA7 PRO 1131 HD2 0.01 0.28 -0.10 -0.04 3.68 3.83 2wbrA7 PRO 1131 HD3 0.01 0.05 -0.39 -0.04 3.65 3.28 2wbrA7 THR 1132 H 0.01 0.24 0.08 -0.55 8.28 8.06 2wbrA7 THR 1132 HA 0.01 0.11 0.49 -0.75 4.39 4.24 2wbrA7 THR 1132 HB 0.01 0.02 0.09 -0.04 4.32 4.40 2wbrA7 THR 1132 HG23 0.00 0.02 -0.05 -0.04 1.22 1.16 2wbrA7 LEU 1133 H 0.02 0.04 -0.26 -0.55 8.37 7.62 2wbrA7 LEU 1133 HA 0.02 0.12 0.31 -0.75 4.35 4.05 2wbrA7 LEU 1133 HB2 0.03 0.05 0.01 -0.04 1.64 1.69 2wbrA7 LEU 1133 HB3 0.03 -0.06 0.01 -0.04 1.64 1.58 2wbrA7 LEU 1133 HG 0.02 0.02 -0.31 -0.04 1.64 1.33 2wbrA7 LEU 1133 HD13 0.03 0.01 -0.09 -0.04 0.93 0.84 2wbrA7 LEU 1133 HD23 0.04 0.01 -0.17 -0.04 0.89 0.74 2wbrA7 ARG 1134 H 0.02 0.15 -0.52 -0.55 8.46 7.57 2wbrA7 ARG 1134 HA 0.03 0.03 0.32 -0.75 4.34 3.97 2wbrA7 ARG 1134 HB2 0.05 0.15 0.16 -0.04 1.90 2.21 2wbrA7 ARG 1134 HB3 0.04 0.05 0.13 -0.04 1.80 1.98 2wbrA7 ARG 1134 HG2 0.11 -0.02 -0.22 -0.04 1.67 1.51 2wbrA7 ARG 1134 HG3 0.15 -0.02 0.01 -0.04 1.67 1.77 2wbrA7 ARG 1134 HD2 0.05 0.03 0.05 -0.04 3.22 3.31 2wbrA7 ARG 1134 HD3 0.04 -0.02 0.01 -0.04 3.22 3.22 2wbrA7 THR 1135 H 0.02 0.52 -0.24 -0.55 8.28 8.03 2wbrA7 THR 1135 HA 0.03 0.01 0.33 -0.75 4.39 4.00 2wbrA7 THR 1135 HB -0.00 -0.02 0.02 -0.04 4.32 4.27 2wbrA7 THR 1135 HG23 0.01 -0.04 0.01 -0.04 1.22 1.16 2wbrA7 LEU 1136 H -0.00 0.47 -0.35 -0.55 8.37 7.94 2wbrA7 LEU 1136 HA -0.10 -0.01 0.39 -0.75 4.35 3.88 2wbrA7 LEU 1136 HB2 0.01 0.04 0.10 -0.04 1.64 1.74 2wbrA7 LEU 1136 HB3 0.04 0.17 0.10 -0.04 1.64 1.92 2wbrA7 LEU 1136 HG 0.20 -0.01 -0.20 -0.04 1.64 1.59 2wbrA7 LEU 1136 HD13 -0.06 -0.01 -0.01 -0.04 0.93 0.81 2wbrA7 LEU 1136 HD23 0.13 -0.00 -0.08 -0.04 0.89 0.90 2wbrA7 CYS 1137 H -0.02 0.42 -0.28 -0.55 8.50 8.08 2wbrA7 CYS 1137 HA 0.07 -0.01 0.36 -0.75 4.58 4.24 2wbrA7 CYS 1137 HB2 -0.30 0.20 0.12 -0.04 2.97 2.96 2wbrA7 CYS 1137 HB3 -0.93 -0.06 -0.05 -0.04 2.97 1.89 2wbrA7 MET 1138 H -0.01 0.36 -0.26 -0.55 8.47 8.03 2wbrA7 MET 1138 HA 0.19 0.11 0.35 -0.75 4.52 4.42 2wbrA7 MET 1138 HB2 0.03 0.19 0.16 -0.04 2.15 2.49 2wbrA7 MET 1138 HB3 0.05 -0.08 -0.00 -0.04 2.03 1.96 2wbrA7 MET 1138 HG2 0.31 -0.07 -0.02 -0.04 2.63 2.81 2wbrA7 MET 1138 HG3 0.19 0.21 0.02 -0.04 2.56 2.94 2wbrA7 MET 1138 HE3 0.10 -0.02 -0.08 -0.04 2.10 2.07 2wbrA7 GLN 1139 H -0.08 0.42 -0.24 -0.55 8.47 8.02 2wbrA7 GLN 1139 HA -0.08 -0.04 0.33 -0.75 4.36 3.82 2wbrA7 GLN 1139 HB2 -0.30 0.17 0.16 -0.04 2.15 2.13 2wbrA7 GLN 1139 HB3 -0.19 -0.07 -0.01 -0.04 2.02 1.71 2wbrA7 GLN 1139 HG2 -0.07 -0.07 -0.01 -0.04 2.40 2.21 2wbrA7 GLN 1139 HG3 -0.07 0.25 0.05 -0.04 2.39 2.58 2wbrA7 GLN 1139 HE21 -0.04 -0.02 -0.06 -0.04 6.97 6.80 2wbrA7 GLN 1139 HE22 -0.05 -0.05 -0.06 -0.04 7.69 7.49 2wbrA7 HIS 1140 H -0.15 0.40 -0.24 -0.55 8.41 7.87 2wbrA7 HIS 1140 HA 0.01 -0.04 0.38 -0.75 4.63 4.22 2wbrA7 HIS 1140 HB2 0.00 0.16 0.14 -0.04 3.26 3.52 2wbrA7 HIS 1140 HB3 0.17 -0.11 -0.01 -0.04 3.20 3.21 2wbrA7 HIS 1140 HD2 -0.03 -0.05 -0.36 -0.04 6.97 6.49 2wbrA7 HIS 1140 HE1 0.00 -0.02 -0.07 -0.04 7.75 7.62 2wbrA7 GLY 1141 H -0.09 0.54 -0.17 -0.55 8.43 8.16 2wbrA7 GLY 1141 HA2 -0.60 -0.14 0.23 -0.51 4.01 2.99 2wbrA7 GLY 1141 HA3 -0.16 0.06 0.67 -0.51 4.01 4.08 2wbrA7 PRO 1142 HA -0.03 0.09 0.40 -0.51 4.44 4.39 2wbrA7 PRO 1142 HB2 -0.07 0.07 -0.06 -0.04 2.28 2.18 2wbrA7 PRO 1142 HB3 -0.05 0.02 0.11 -0.04 2.02 2.07 2wbrA7 PRO 1142 HG2 -0.09 -0.05 0.05 -0.04 2.03 1.89 2wbrA7 PRO 1142 HG3 -0.06 0.02 0.08 -0.04 2.03 2.03 2wbrA7 PRO 1142 HD2 -0.16 -0.04 0.24 -0.04 3.68 3.68 2wbrA7 PRO 1142 HD3 -0.08 0.17 0.16 -0.04 3.65 3.86 2wbrA7 LEU 1143 H -0.05 0.08 0.15 -0.55 8.37 8.00 2wbrA7 LEU 1143 HA -0.35 0.07 0.44 -0.75 4.35 3.76 2wbrA7 LEU 1143 HB2 -0.04 0.03 0.10 -0.04 1.64 1.69 2wbrA7 LEU 1143 HB3 -0.12 -0.02 0.17 -0.04 1.64 1.63 2wbrA7 LEU 1143 HG -0.37 0.05 -0.32 -0.04 1.64 0.95 2wbrA7 LEU 1143 HD13 -0.52 -0.02 -0.06 -0.04 0.93 0.30 2wbrA7 LEU 1143 HD23 -0.10 -0.00 -0.03 -0.04 0.89 0.71 2wbrA7 VAL 1144 H -0.93 0.12 0.12 -0.55 8.24 7.00 2wbrA7 VAL 1144 HA -0.23 0.17 0.81 -0.75 4.13 4.13 2wbrA7 VAL 1144 HB -0.25 0.06 0.12 -0.04 2.12 2.01 2wbrA7 VAL 1144 HG13 -0.14 -0.01 -0.12 -0.04 0.97 0.67 2wbrA7 VAL 1144 HG23 -0.13 -0.02 -0.42 -0.04 0.95 0.33 2wbrA7 SER 1145 H -0.61 0.19 0.12 -0.55 8.46 7.61 2wbrA7 SER 1145 HA -0.38 0.09 0.47 -0.75 4.49 3.91 2wbrA7 SER 1145 HB2 -0.12 0.16 -0.17 -0.04 3.95 3.79 2wbrA7 SER 1145 HB3 -0.10 -0.07 0.08 -0.04 3.93 3.80 2wbrA7 PHE 1146 H -0.39 0.20 0.13 -0.55 8.34 7.74 2wbrA7 PHE 1146 HA -0.09 0.24 1.09 -0.75 4.62 5.10 2wbrA7 PHE 1146 HB2 -0.08 -0.01 0.10 -0.04 3.15 3.12 2wbrA7 PHE 1146 HB3 -0.01 0.04 -0.00 -0.04 3.06 3.04 2wbrA7 PHE 1146 HD2 -0.04 0.06 -0.04 -0.04 7.28 7.22 2wbrA7 PHE 1146 HE2 -0.07 0.20 -0.13 -0.04 7.38 7.34 2wbrA7 PHE 1146 HZ -0.18 0.41 -0.15 -0.04 7.32 7.36 2wbrA7 HIS 1147 H 0.21 0.64 0.24 -0.55 8.41 8.95 2wbrA7 HIS 1147 HA 0.05 0.20 0.83 -0.75 4.63 4.96 2wbrA7 HIS 1147 HB2 0.26 -0.03 0.19 -0.04 3.26 3.64 2wbrA7 HIS 1147 HB3 0.11 0.02 0.03 -0.04 3.20 3.32 2wbrA7 HIS 1147 HD2 0.24 0.01 -0.13 -0.04 6.97 7.04 2wbrA7 HIS 1147 HE1 0.05 -0.02 -0.05 -0.04 7.75 7.69 2wbrA7 PRO 1148 HA 0.14 0.06 0.79 -0.51 4.44 4.92 2wbrA7 PRO 1148 HB2 0.04 -0.01 -0.08 -0.04 2.28 2.19 2wbrA7 PRO 1148 HB3 0.06 0.01 -0.03 -0.04 2.02 2.02 2wbrA7 PRO 1148 HG2 0.00 -0.00 0.12 -0.04 2.03 2.11 2wbrA7 PRO 1148 HG3 0.05 0.04 0.04 -0.04 2.03 2.11 2wbrA7 PRO 1148 HD2 -0.00 0.10 0.20 -0.04 3.68 3.94 2wbrA7 PRO 1148 HD3 0.08 0.18 -0.07 -0.04 3.65 3.80 2wbrA7 TYR 1149 H 0.28 0.59 0.40 -0.55 8.29 9.01 2wbrA7 TYR 1149 HA 0.05 0.11 0.92 -0.75 4.56 4.90 2wbrA7 TYR 1149 HB2 0.06 0.24 0.24 -0.04 3.06 3.55 2wbrA7 TYR 1149 HB3 0.04 -0.24 0.04 -0.04 2.98 2.78 2wbrA7 TYR 1149 HD2 0.06 -0.02 -0.04 -0.04 7.15 7.11 2wbrA7 TYR 1149 HE2 0.04 0.01 -0.05 -0.04 6.85 6.81 2wbrA7 LEU 1150 H 0.08 0.19 0.12 -0.55 8.37 8.21 2wbrA7 LEU 1150 HA 0.08 0.13 0.60 -0.75 4.35 4.40 2wbrA7 LEU 1150 HB2 0.05 0.04 0.08 -0.04 1.64 1.76 2wbrA7 LEU 1150 HB3 0.04 0.03 0.12 -0.04 1.64 1.79 2wbrA7 LEU 1150 HG 0.07 -0.30 0.25 -0.04 1.64 1.62 2wbrA7 LEU 1150 HD13 0.05 -0.02 -0.02 -0.04 0.93 0.89 2wbrA7 LEU 1150 HD23 0.02 -0.01 0.10 -0.04 0.89 0.96 2wbrA7 ASN 1151 H 0.13 0.05 0.05 -0.55 8.53 8.21 2wbrA7 ASN 1151 HA 0.06 0.08 0.26 -0.75 4.76 4.40 2wbrA7 ASN 1151 HB2 0.09 0.01 0.17 -0.04 2.88 3.11 2wbrA7 ASN 1151 HB3 0.11 -0.06 0.14 -0.04 2.79 2.94 2wbrA7 ASN 1151 HD21 0.04 -0.00 -0.07 -0.04 7.03 6.95 2wbrA7 ASN 1151 HD22 0.03 0.01 -0.04 -0.04 7.74 7.70 2wbrA7 GLN 1152 H 0.10 0.02 -0.10 -0.55 8.47 7.94 2wbrA7 GLN 1152 HA 0.01 0.09 0.45 -0.75 4.36 4.16 2wbrA7 GLN 1152 HB2 0.00 -0.05 0.02 -0.04 2.15 2.08 2wbrA7 GLN 1152 HB3 -0.04 0.04 0.02 -0.04 2.02 2.00 2wbrA7 GLN 1152 HG2 -0.04 0.05 0.01 -0.04 2.40 2.37 2wbrA7 GLN 1152 HG3 -0.01 -0.11 0.03 -0.04 2.39 2.26 2wbrA7 GLN 1152 HE21 -0.11 -0.02 -0.00 -0.04 6.97 6.81 2wbrA7 GLN 1152 HE22 -0.24 0.10 -0.01 -0.04 7.69 7.51 2wbrA7 GLY 1153 H 0.09 0.04 -0.80 -0.55 8.43 7.21 2wbrA7 GLY 1153 HA2 0.04 0.10 0.62 -0.51 4.01 4.26 2wbrA7 GLY 1153 HA3 0.07 0.12 0.25 -0.51 4.01 3.93 2wbrA7 ILE 1154 H 0.11 0.12 -0.05 -0.55 8.25 7.87 2wbrA7 ILE 1154 HA 0.07 0.22 0.95 -0.75 4.18 4.67 2wbrA7 ILE 1154 HB 0.05 0.02 -0.02 -0.04 1.89 1.90 2wbrA7 ILE 1154 HG12 -0.00 -0.07 -0.15 -0.04 1.49 1.23 2wbrA7 ILE 1154 HG13 0.11 -0.06 0.03 -0.04 1.21 1.24 2wbrA7 ILE 1154 HG23 0.01 0.02 -0.31 -0.04 0.93 0.62 2wbrA7 ILE 1154 HD13 -0.08 0.01 -0.09 -0.04 0.88 0.68 2wbrA7 ALA 1155 H 0.10 0.71 0.31 -0.55 8.40 8.97 2wbrA7 ALA 1155 HA 0.21 0.10 0.86 -0.75 4.34 4.75 2wbrA7 ALA 1155 HB3 0.09 -0.00 -0.02 -0.04 1.41 1.43 2wbrA7 LEU 1156 H 0.26 0.52 0.24 -0.55 8.37 8.84 2wbrA7 LEU 1156 HA 0.20 0.20 1.03 -0.75 4.35 5.03 2wbrA7 LEU 1156 HB2 0.21 -0.02 -0.02 -0.04 1.64 1.77 2wbrA7 LEU 1156 HB3 0.34 0.01 0.16 -0.04 1.64 2.11 2wbrA7 LEU 1156 HG 0.61 0.03 -0.23 -0.04 1.64 2.00 2wbrA7 LEU 1156 HD13 0.27 0.01 -0.05 -0.04 0.93 1.11 2wbrA7 LEU 1156 HD23 0.23 -0.01 -0.07 -0.04 0.89 1.00 2wbrA7 CYS 1157 H 0.22 0.60 0.35 -0.55 8.50 9.13 2wbrA7 CYS 1157 HA 0.41 0.17 1.02 -0.75 4.58 5.43 2wbrA7 CYS 1157 HB2 -0.47 0.05 -0.05 -0.04 2.97 2.46 2wbrA7 CYS 1157 HB3 -0.16 -0.03 -0.20 -0.04 2.97 2.53 2wbrA7 LYS 1158 H 0.25 0.42 0.25 -0.55 8.42 8.79 2wbrA7 LYS 1158 HA -0.70 0.09 0.84 -0.75 4.32 3.79 2wbrA7 LYS 1158 HB2 -1.02 -0.00 0.09 -0.04 1.87 0.90 2wbrA7 LYS 1158 HB3 -0.34 -0.10 0.17 -0.04 1.79 1.48 2wbrA7 LYS 1158 HG2 -0.55 0.16 -0.13 -0.04 1.46 0.90 2wbrA7 LYS 1158 HG3 -2.02 0.01 0.04 -0.04 1.46 -0.55 2wbrA7 LYS 1158 HD2 -0.40 -0.02 -0.04 -0.04 1.69 1.20 2wbrA7 LYS 1158 HD3 -0.25 -0.04 -0.07 -0.04 1.68 1.28 2wbrA7 LYS 1158 HE2 -0.18 0.06 -0.04 -0.04 2.99 2.79 2wbrA7 LYS 1158 HE3 0.04 -0.04 -0.05 -0.04 2.99 2.89 2wbrA7 TYR 1159 H -0.10 0.51 0.21 -0.55 8.29 8.35 2wbrA7 TYR 1159 HA 0.00 0.22 0.71 -0.75 4.56 4.74 2wbrA7 TYR 1159 HB2 -0.07 -0.00 -0.10 -0.04 3.06 2.84 2wbrA7 TYR 1159 HB3 -0.03 -0.13 -0.05 -0.04 2.98 2.73 2wbrA7 TYR 1159 HD2 -0.01 -0.14 -0.62 -0.04 7.15 6.34 2wbrA7 TYR 1159 HE2 -0.10 0.05 -0.20 -0.04 6.85 6.57 2wbrA7 THR 1160 H -0.02 0.15 0.13 -0.55 8.28 7.99 2wbrA7 THR 1160 HA -0.02 0.14 0.43 -0.75 4.39 4.18 2wbrA7 THR 1160 HB -0.02 0.01 0.04 -0.04 4.32 4.32 2wbrA7 THR 1160 HG23 -0.07 0.03 -0.02 -0.04 1.22 1.13 2wbrA7 THR 1161 H 0.08 0.08 0.04 -0.55 8.28 7.92 2wbrA7 THR 1161 HA 0.05 0.28 0.91 -0.75 4.39 4.88 2wbrA7 THR 1161 HB 0.04 -0.04 0.08 -0.04 4.32 4.35 2wbrA7 THR 1161 HG23 0.01 0.02 -0.20 -0.04 1.22 1.01 2wbrA7 ARG 1162 H 0.07 0.25 0.15 -0.55 8.46 8.37 2wbrA7 ARG 1162 HA 0.07 0.08 0.30 -0.75 4.34 4.04 2wbrA7 ARG 1162 HB2 0.08 0.07 0.09 -0.04 1.90 2.10 2wbrA7 ARG 1162 HB3 0.06 -0.02 0.12 -0.04 1.80 1.92 2wbrA7 ARG 1162 HG2 0.05 -0.00 -0.17 -0.04 1.67 1.51 2wbrA7 ARG 1162 HG3 0.07 0.02 -0.01 -0.04 1.67 1.71 2wbrA7 ARG 1162 HD2 0.05 0.00 -0.02 -0.04 3.22 3.21 2wbrA7 ARG 1162 HD3 0.05 0.03 -0.03 -0.04 3.22 3.23 2wbrA7 GLU 1163 H 0.05 0.08 -0.15 -0.55 8.60 8.04 2wbrA7 GLU 1163 HA 0.04 0.10 0.29 -0.75 4.29 3.97 2wbrA7 GLU 1163 HB2 0.04 -0.05 0.09 -0.04 2.09 2.13 2wbrA7 GLU 1163 HB3 0.03 0.09 -0.01 -0.04 1.99 2.07 2wbrA7 GLU 1163 HG2 0.03 0.08 0.02 -0.04 2.34 2.42 2wbrA7 GLU 1163 HG3 0.03 0.03 0.01 -0.04 2.34 2.37 2wbrA7 GLU 1164 H 0.08 0.03 -0.23 -0.55 8.60 7.93 2wbrA7 GLU 1164 HA 0.11 0.11 0.40 -0.75 4.29 4.15 2wbrA7 GLU 1164 HB2 0.17 -0.05 0.12 -0.04 2.09 2.29 2wbrA7 GLU 1164 HB3 0.19 0.14 0.04 -0.04 1.99 2.32 2wbrA7 GLU 1164 HG2 0.06 0.10 0.05 -0.04 2.34 2.51 2wbrA7 GLU 1164 HG3 0.06 -0.13 0.05 -0.04 2.34 2.27 2wbrA7 ALA 1165 H 0.13 0.32 -0.30 -0.55 8.40 8.00 2wbrA7 ALA 1165 HA -0.53 0.06 0.30 -0.75 4.34 3.42 2wbrA7 ALA 1165 HB3 -0.08 0.04 -0.03 -0.04 1.41 1.30 2wbrA7 ASN 1166 H 0.01 0.44 -0.14 -0.55 8.53 8.28 2wbrA7 ASN 1166 HA -0.03 0.02 0.33 -0.75 4.76 4.32 2wbrA7 ASN 1166 HB2 0.01 0.09 0.16 -0.04 2.88 3.11 2wbrA7 ASN 1166 HB3 0.00 -0.01 0.03 -0.04 2.79 2.77 2wbrA7 ASN 1166 HD21 0.02 -0.04 -0.05 -0.04 7.03 6.92 2wbrA7 ASN 1166 HD22 0.03 -0.07 -0.06 -0.04 7.74 7.59 2wbrA7 LYS 1167 H 0.02 0.43 -0.20 -0.55 8.42 8.12 2wbrA7 LYS 1167 HA 0.01 0.01 0.41 -0.75 4.32 3.99 2wbrA7 LYS 1167 HB2 0.06 0.14 0.15 -0.04 1.87 2.18 2wbrA7 LYS 1167 HB3 0.04 -0.01 0.03 -0.04 1.79 1.81 2wbrA7 LYS 1167 HG2 0.02 -0.04 0.03 -0.04 1.46 1.43 2wbrA7 LYS 1167 HG3 0.03 0.21 0.12 -0.04 1.46 1.78 2wbrA7 LYS 1167 HD2 0.05 -0.01 -0.04 -0.04 1.69 1.65 2wbrA7 LYS 1167 HD3 0.03 0.00 -0.00 -0.04 1.68 1.67 2wbrA7 LYS 1167 HE2 0.03 -0.02 -0.04 -0.04 2.99 2.92 2wbrA7 LYS 1167 HE3 0.03 -0.05 -0.06 -0.04 2.99 2.87 2wbrA7 ALA 1168 H -0.00 0.45 -0.25 -0.55 8.40 8.05 2wbrA7 ALA 1168 HA -0.05 0.02 0.36 -0.75 4.34 3.91 2wbrA7 ALA 1168 HB3 -0.11 0.03 0.05 -0.04 1.41 1.34 2wbrA7 GLN 1169 H -0.12 0.50 -0.22 -0.55 8.47 8.08 2wbrA7 GLN 1169 HA -0.09 -0.02 0.32 -0.75 4.36 3.80 2wbrA7 GLN 1169 HB2 -0.10 0.03 0.03 -0.04 2.15 2.07 2wbrA7 GLN 1169 HB3 -0.05 0.12 0.10 -0.04 2.02 2.15 2wbrA7 GLN 1169 HG2 -0.02 0.04 -0.24 -0.04 2.40 2.14 2wbrA7 GLN 1169 HG3 -0.03 -0.07 -0.25 -0.04 2.39 1.99 2wbrA7 GLN 1169 HE21 0.00 0.15 -0.02 -0.04 6.97 7.07 2wbrA7 GLN 1169 HE22 0.00 -0.08 0.01 -0.04 7.69 7.59 2wbrA7 MET 1170 H -0.04 0.45 -0.20 -0.55 8.47 8.14 2wbrA7 MET 1170 HA -0.02 -0.01 0.34 -0.75 4.52 4.08 2wbrA7 MET 1170 HB2 -0.01 0.13 0.17 -0.04 2.15 2.40 2wbrA7 MET 1170 HB3 -0.01 -0.04 0.02 -0.04 2.03 1.96 2wbrA7 MET 1170 HG2 -0.01 0.21 0.11 -0.04 2.63 2.90 2wbrA7 MET 1170 HG3 -0.00 -0.08 -0.01 -0.04 2.56 2.43 2wbrA7 MET 1170 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.06 2wbrA7 ALA 1171 H -0.03 0.37 -0.25 -0.55 8.40 7.94 2wbrA7 ALA 1171 HA -0.02 0.03 0.44 -0.75 4.34 4.04 2wbrA7 ALA 1171 HB3 -0.01 -0.01 0.07 -0.04 1.41 1.43 2wbrA7 LEU 1172 H -0.09 0.45 -0.11 -0.55 8.37 8.08 2wbrA7 LEU 1172 HA -0.06 -0.02 0.26 -0.75 4.35 3.77 2wbrA7 LEU 1172 HB2 -0.10 0.02 0.05 -0.04 1.64 1.57 2wbrA7 LEU 1172 HB3 -0.08 -0.09 -0.10 -0.04 1.64 1.33 2wbrA7 LEU 1172 HG -0.23 0.15 0.08 -0.04 1.64 1.60 2wbrA7 LEU 1172 HD13 -0.28 -0.05 -0.14 -0.04 0.93 0.42 2wbrA7 LEU 1172 HD23 -0.17 -0.02 -0.11 -0.04 0.89 0.55 2wbrA7 ASN 1173 H -0.05 0.49 -0.24 -0.55 8.53 8.18 2wbrA7 ASN 1173 HA -0.02 -0.33 0.49 -0.75 4.76 4.14 2wbrA7 ASN 1173 HB2 -0.01 0.13 0.19 -0.04 2.88 3.15 2wbrA7 ASN 1173 HB3 -0.02 0.09 0.09 -0.04 2.79 2.91 2wbrA7 ASN 1173 HD21 0.01 0.04 -0.06 -0.04 7.03 6.98 2wbrA7 ASN 1173 HD22 0.05 -0.08 0.02 -0.04 7.74 7.69 2wbrA7 ASN 1174 H -0.17 -0.04 0.35 -0.55 8.53 8.12 2wbrA7 ASN 1174 HA -0.33 -0.07 0.37 -0.75 4.76 3.97 2wbrA7 ASN 1174 HB2 -0.06 0.31 -0.17 -0.04 2.88 2.92 2wbrA7 ASN 1174 HB3 -0.07 -0.07 0.20 -0.04 2.79 2.80 2wbrA7 ASN 1174 HD21 -0.00 0.06 -0.06 -0.04 7.03 6.99 2wbrA7 ASN 1174 HD22 0.03 -0.05 -0.02 -0.04 7.74 7.66 2wbrA7 CYS 1175 H -0.25 0.46 0.03 -0.55 8.50 8.19 2wbrA7 CYS 1175 HA -0.09 0.09 0.64 -0.75 4.58 4.47 2wbrA7 CYS 1175 HB2 -0.08 0.29 -0.09 -0.04 2.97 3.05 2wbrA7 CYS 1175 HB3 -0.10 -0.07 0.12 -0.04 2.97 2.88 2wbrA7 VAL 1176 H -0.06 0.18 0.20 -0.55 8.24 8.01 2wbrA7 VAL 1176 HA -0.08 0.15 0.96 -0.75 4.13 4.40 2wbrA7 VAL 1176 HB -0.04 -0.03 0.16 -0.04 2.12 2.17 2wbrA7 VAL 1176 HG13 -0.03 0.02 -0.03 -0.04 0.97 0.89 2wbrA7 VAL 1176 HG23 -0.07 0.03 -0.08 -0.04 0.95 0.79 2wbrA7 LEU 1177 H -0.03 0.56 0.28 -0.55 8.37 8.63 2wbrA7 LEU 1177 HA -0.01 0.16 0.82 -0.75 4.35 4.57 2wbrA7 LEU 1177 HB2 -0.01 0.04 -0.10 -0.04 1.64 1.53 2wbrA7 LEU 1177 HB3 -0.00 0.01 -0.07 -0.04 1.64 1.53 2wbrA7 LEU 1177 HG 0.00 -0.02 -0.09 -0.04 1.64 1.49 2wbrA7 LEU 1177 HD13 -0.00 -0.01 0.07 -0.04 0.93 0.94 2wbrA7 LEU 1177 HD23 -0.02 0.04 -0.34 -0.04 0.89 0.54 2wbrA7 ALA 1178 H -0.00 0.13 0.10 -0.55 8.40 8.08 2wbrA7 ALA 1178 HA -0.00 0.01 0.36 -0.75 4.34 3.95 2wbrA7 ALA 1178 HB3 0.00 0.01 0.13 -0.04 1.41 1.52 2wbrA7 ASN 1179 H 0.00 0.16 0.30 -0.55 8.53 8.44 2wbrA7 ASN 1179 HA 0.01 -0.02 0.35 -0.75 4.76 4.35 2wbrA7 ASN 1179 HB2 0.01 -0.03 0.11 -0.04 2.88 2.93 2wbrA7 ASN 1179 HB3 0.01 -0.09 -0.32 -0.04 2.79 2.34 2wbrA7 ASN 1179 HD21 0.01 -0.08 -0.07 -0.04 7.03 6.86 2wbrA7 ASN 1179 HD22 0.02 -0.04 0.01 -0.04 7.74 7.69 2wbrA7 THR 1180 H 0.00 0.53 -0.38 -0.55 8.28 7.88 2wbrA7 THR 1180 HA 0.03 0.12 0.83 -0.75 4.39 4.62 2wbrA7 THR 1180 HB 0.02 0.03 -0.27 -0.04 4.32 4.06 2wbrA7 THR 1180 HG23 0.00 -0.00 -0.29 -0.04 1.22 0.89 2wbrA7 THR 1181 H 0.05 0.19 0.19 -0.55 8.28 8.16 2wbrA7 THR 1181 HA -0.09 0.18 1.03 -0.75 4.39 4.75 2wbrA7 THR 1181 HB 0.17 -0.02 0.14 -0.04 4.32 4.57 2wbrA7 THR 1181 HG23 -0.37 0.02 -0.09 -0.04 1.22 0.73 2wbrA7 ILE 1182 H -0.21 0.70 0.31 -0.55 8.25 8.50 2wbrA7 ILE 1182 HA 0.04 0.26 0.97 -0.75 4.18 4.69 2wbrA7 ILE 1182 HB -0.09 0.06 0.10 -0.04 1.89 1.93 2wbrA7 ILE 1182 HG12 0.01 0.05 -0.20 -0.04 1.49 1.30 2wbrA7 ILE 1182 HG13 -0.03 -0.12 -0.41 -0.04 1.21 0.61 2wbrA7 ILE 1182 HG23 -0.00 0.00 -0.12 -0.04 0.93 0.77 2wbrA7 ILE 1182 HD13 -0.01 -0.02 -0.17 -0.04 0.88 0.64 2wbrA7 PHE 1183 H 0.22 0.50 0.29 -0.55 8.34 8.81 2wbrA7 PHE 1183 HA -0.01 -0.02 0.99 -0.75 4.62 4.83 2wbrA7 PHE 1183 HB2 -0.00 0.04 0.03 -0.04 3.15 3.18 2wbrA7 PHE 1183 HB3 -0.01 -0.01 -0.00 -0.04 3.06 3.00 2wbrA7 PHE 1183 HD2 -0.00 0.07 -0.04 -0.04 7.28 7.26 2wbrA7 PHE 1183 HE2 -0.00 0.01 -0.04 -0.04 7.38 7.30 2wbrA7 PHE 1183 HZ -0.00 -0.01 -0.04 -0.04 7.32 7.23 2wbrA7 ALA 1184 H 0.12 0.12 0.22 -0.55 8.40 8.30 2wbrA7 ALA 1184 HA 0.04 0.23 1.00 -0.75 4.34 4.86 2wbrA7 ALA 1184 HB3 -0.02 0.02 -0.11 -0.04 1.41 1.26 2wbrA7 GLU 1185 H 0.03 0.66 0.35 -0.55 8.60 9.09 2wbrA7 GLU 1185 HA 0.02 0.15 0.78 -0.75 4.29 4.49 2wbrA7 GLU 1185 HB2 0.02 0.02 -0.03 -0.04 2.09 2.06 2wbrA7 GLU 1185 HB3 0.01 -0.05 0.02 -0.04 1.99 1.93 2wbrA7 GLU 1185 HG2 0.04 0.12 -0.08 -0.04 2.34 2.38 2wbrA7 GLU 1185 HG3 0.07 -0.12 -0.67 -0.04 2.34 1.57 2wbrA7 SER 1186 H 0.01 0.14 0.08 -0.55 8.46 8.14 2wbrA7 SER 1186 HA 0.03 0.21 0.95 -0.75 4.49 4.93 2wbrA7 SER 1186 HB2 0.03 0.04 0.13 -0.04 3.95 4.11 2wbrA7 SER 1186 HB3 0.01 0.02 0.04 -0.04 3.93 3.96 2wbrA7 PRO 1187 HA -0.02 0.02 0.37 -0.51 4.44 4.30 2wbrA7 PRO 1187 HB2 -0.07 0.02 -0.13 -0.04 2.28 2.05 2wbrA7 PRO 1187 HB3 -0.03 0.04 0.01 -0.04 2.02 1.99 2wbrA7 PRO 1187 HG2 0.00 0.02 -0.11 -0.04 2.03 1.90 2wbrA7 PRO 1187 HG3 0.01 0.06 -0.07 -0.04 2.03 2.00 2wbrA7 PRO 1187 HD2 0.06 0.11 0.14 -0.04 3.68 3.95 2wbrA7 PRO 1187 HD3 0.02 0.15 -0.16 -0.04 3.65 3.62 2wbrA7 SER 1188 H -0.05 0.08 0.17 -0.55 8.46 8.10 2wbrA7 SER 1188 HA -0.04 0.18 0.48 -0.75 4.49 4.35 2wbrA7 SER 1188 HB2 -0.07 -0.20 0.13 -0.04 3.95 3.77 2wbrA7 SER 1188 HB3 -0.06 -0.00 0.17 -0.04 3.93 4.00 2wbrA7 GLU 1189 H -0.08 0.20 0.19 -0.55 8.60 8.37 2wbrA7 GLU 1189 HA -0.40 0.15 0.45 -0.75 4.29 3.74 2wbrA7 GLU 1189 HB2 -0.06 0.06 0.18 -0.04 2.09 2.22 2wbrA7 GLU 1189 HB3 -0.09 -0.04 0.12 -0.04 1.99 1.94 2wbrA7 GLU 1189 HG2 -0.15 -0.00 -0.12 -0.04 2.34 2.03 2wbrA7 GLU 1189 HG3 -0.13 0.04 0.06 -0.04 2.34 2.27 2wbrA7 ASN 1190 H -0.11 0.08 -0.13 -0.55 8.53 7.82 2wbrA7 ASN 1190 HA -0.11 0.13 0.49 -0.75 4.76 4.52 2wbrA7 ASN 1190 HB2 -0.07 0.02 0.09 -0.04 2.88 2.88 2wbrA7 ASN 1190 HB3 -0.07 -0.04 0.02 -0.04 2.79 2.66 2wbrA7 ASN 1190 HD21 -0.05 -0.01 -0.01 -0.04 7.03 6.93 2wbrA7 ASN 1190 HD22 -0.05 0.04 -0.02 -0.04 7.74 7.67 2wbrA7 GLU 1191 H -0.12 -0.03 -0.39 -0.55 8.60 7.51 2wbrA7 GLU 1191 HA -0.09 0.08 0.37 -0.75 4.29 3.89 2wbrA7 GLU 1191 HB2 -0.10 0.14 0.12 -0.04 2.09 2.20 2wbrA7 GLU 1191 HB3 -0.08 0.06 -0.00 -0.04 1.99 1.93 2wbrA7 GLU 1191 HG2 -0.07 -0.08 0.05 -0.04 2.34 2.20 2wbrA7 GLU 1191 HG3 -0.05 -0.05 0.10 -0.04 2.34 2.29 2wbrA7 VAL 1192 H -0.27 0.52 -0.30 -0.55 8.24 7.64 2wbrA7 VAL 1192 HA -0.28 0.03 0.33 -0.75 4.13 3.46 2wbrA7 VAL 1192 HB -0.78 0.12 0.12 -0.04 2.12 1.54 2wbrA7 VAL 1192 HG13 -1.88 -0.01 -0.13 -0.04 0.97 -1.09 2wbrA7 VAL 1192 HG23 -0.56 -0.02 -0.15 -0.04 0.95 0.18 2wbrA7 GLN 1193 H -0.26 0.41 -0.24 -0.55 8.47 7.83 2wbrA7 GLN 1193 HA -0.13 0.01 0.37 -0.75 4.36 3.86 2wbrA7 GLN 1193 HB2 -0.14 0.03 0.13 -0.04 2.15 2.13 2wbrA7 GLN 1193 HB3 -0.10 0.12 0.13 -0.04 2.02 2.12 2wbrA7 GLN 1193 HG2 -0.05 0.01 -0.16 -0.04 2.40 2.17 2wbrA7 GLN 1193 HG3 -0.05 -0.02 0.02 -0.04 2.39 2.30 2wbrA7 GLN 1193 HE21 -0.02 0.00 -0.04 -0.04 6.97 6.87 2wbrA7 GLN 1193 HE22 -0.03 -0.02 -0.03 -0.04 7.69 7.57 2wbrA7 SER 1194 H -0.11 0.37 -0.30 -0.55 8.46 7.87 2wbrA7 SER 1194 HA -0.03 -0.01 0.35 -0.75 4.49 4.05 2wbrA7 SER 1194 HB2 -0.07 -0.02 0.10 -0.04 3.95 3.93 2wbrA7 SER 1194 HB3 -0.07 0.13 0.12 -0.04 3.93 4.06 2wbrA7 ILE 1195 H -0.09 0.35 -0.27 -0.55 8.25 7.69 2wbrA7 ILE 1195 HA -0.06 0.02 0.39 -0.75 4.18 3.78 2wbrA7 ILE 1195 HB -0.06 0.13 0.14 -0.04 1.89 2.07 2wbrA7 ILE 1195 HG12 -0.05 -0.05 -0.01 -0.04 1.49 1.33 2wbrA7 ILE 1195 HG13 -0.07 0.22 0.09 -0.04 1.21 1.40 2wbrA7 ILE 1195 HG23 -0.01 -0.03 -0.12 -0.04 0.93 0.73 2wbrA7 ILE 1195 HD13 -0.04 -0.05 -0.10 -0.04 0.88 0.66 2wbrA7 MET 1196 H -0.06 0.42 -0.16 -0.55 8.47 8.12 2wbrA7 MET 1196 HA 0.01 -0.04 0.32 -0.75 4.52 4.05 2wbrA7 MET 1196 HB2 -0.03 0.14 0.14 -0.04 2.15 2.37 2wbrA7 MET 1196 HB3 0.02 -0.09 0.01 -0.04 2.03 1.93 2wbrA7 MET 1196 HG2 0.11 -0.05 -0.01 -0.04 2.63 2.63 2wbrA7 MET 1196 HG3 -0.05 0.27 0.05 -0.04 2.56 2.79 2wbrA7 MET 1196 HE3 0.16 -0.01 -0.04 -0.04 2.10 2.17 2wbrA7 GLN 1197 H -0.01 0.39 -0.40 -0.55 8.47 7.91 2wbrA7 GLN 1197 HA -0.05 -0.01 0.65 -0.75 4.36 4.20 2wbrA7 GLN 1197 HB2 0.07 0.09 0.11 -0.04 2.15 2.38 2wbrA7 GLN 1197 HB3 0.17 -0.09 -0.00 -0.04 2.02 2.06 2wbrA7 GLN 1197 HG2 -0.01 -0.04 -0.06 -0.04 2.40 2.25 2wbrA7 GLN 1197 HG3 -0.01 0.09 -0.04 -0.04 2.39 2.39 2wbrA7 GLN 1197 HE21 -0.00 -0.01 -0.04 -0.04 6.97 6.88 2wbrA7 GLN 1197 HE22 0.00 -0.05 -0.05 -0.04 7.69 7.56 2wbrA7 HIS 1198 H -0.25 0.08 0.07 -0.55 8.41 7.76 2wbrA7 HIS 1198 HA -0.03 -0.03 0.20 -0.75 4.63 4.01 2wbrA7 HIS 1198 HB2 -0.04 0.31 -0.24 -0.04 3.26 3.24 2wbrA7 HIS 1198 HB3 -0.04 -0.04 0.06 -0.04 3.20 3.13 2wbrA7 HIS 1198 HD2 -0.02 -0.01 0.01 -0.04 6.97 6.90 2wbrA7 HIS 1198 HE1 -0.02 -0.01 -0.04 -0.04 7.75 7.64