============================================================================= 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 -3.285 -12.587 -18.045 -99.200 -91.000 TRP6 5 1.020 -5.103 -13.707 -19.194 -99.200 -91.000 TRP 9 1.040 -4.377 -5.501 -5.664 -99.200 -91.000 TRP6 9 1.020 -5.883 -3.718 -5.003 -99.200 -91.000 HIS 31 0.900 8.265 4.114 -2.555 -99.200 -91.000 PHE 37 1.000 -2.920 6.266 -1.365 -99.200 -91.000 HIS 38 0.900 -10.285 4.564 -2.376 -99.200 -91.000 TYR 40 0.840 -10.347 4.492 4.623 -99.200 -91.000 TYR 50 0.840 2.935 0.959 -6.292 -99.200 -91.000 PHE 74 1.000 5.683 -2.688 11.685 -99.200 -91.000 HIS 89 0.900 -15.001 0.578 4.379 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wbrA20 GLY 1110 HA2 -0.03 -0.03 0.19 -0.51 4.01 3.62 2wbrA20 GLY 1110 HA3 -0.03 -0.03 0.17 -0.51 4.01 3.60 2wbrA20 ALA 1111 H -0.05 0.08 0.09 -0.55 8.40 7.97 2wbrA20 ALA 1111 HA -0.09 0.05 0.51 -0.75 4.34 4.06 2wbrA20 ALA 1111 HB3 -0.07 -0.00 0.06 -0.04 1.41 1.36 2wbrA20 MET 1112 H -0.30 0.14 0.20 -0.55 8.47 7.96 2wbrA20 MET 1112 HA -0.28 0.15 0.87 -0.75 4.52 4.50 2wbrA20 MET 1112 HB2 -0.24 0.08 -0.04 -0.04 2.15 1.91 2wbrA20 MET 1112 HB3 -0.62 -0.03 0.08 -0.04 2.03 1.41 2wbrA20 MET 1112 HG2 -0.58 0.11 -0.12 -0.04 2.63 2.00 2wbrA20 MET 1112 HG3 -0.24 -0.01 0.05 -0.04 2.56 2.33 2wbrA20 MET 1112 HE3 -0.06 0.01 -0.01 -0.04 2.10 1.99 2wbrA20 ALA 1113 H -0.33 0.15 0.15 -0.55 8.40 7.82 2wbrA20 ALA 1113 HA -0.38 0.14 0.80 -0.75 4.34 4.15 2wbrA20 ALA 1113 HB3 -0.11 0.01 0.03 -0.04 1.41 1.30 2wbrA20 TRP 1114 H 0.16 0.16 0.19 -0.55 7.97 7.93 2wbrA20 TRP 1114 HA 0.03 0.14 0.86 -0.75 4.62 4.90 2wbrA20 TRP 1114 HB2 0.03 -0.02 0.11 -0.04 3.23 3.32 2wbrA20 TRP 1114 HB3 0.03 0.05 0.04 -0.04 3.23 3.32 2wbrA20 TRP 1114 HD1 0.02 -0.01 0.01 -0.04 7.22 7.20 2wbrA20 TRP 1114 HE1 0.01 -0.00 -0.04 -0.04 10.20 10.12 2wbrA20 TRP 1114 HE3 0.02 -0.05 0.07 -0.04 7.59 7.59 2wbrA20 TRP 1114 HZ2 0.01 -0.01 -0.01 -0.04 7.44 7.39 2wbrA20 TRP 1114 HZ3 0.01 -0.02 0.05 -0.04 7.13 7.13 2wbrA20 TRP 1114 HH2 0.01 -0.02 0.03 -0.04 7.19 7.17 2wbrA20 GLY 1115 H 0.23 0.17 0.20 -0.55 8.43 8.48 2wbrA20 GLY 1115 HA2 0.13 0.02 0.29 -0.51 4.01 3.94 2wbrA20 GLY 1115 HA3 0.16 0.19 0.88 -0.51 4.01 4.73 2wbrA20 SER 1116 H 0.21 0.16 0.17 -0.55 8.46 8.45 2wbrA20 SER 1116 HA 0.11 0.20 0.89 -0.75 4.49 4.93 2wbrA20 SER 1116 HB2 0.50 -0.04 0.01 -0.04 3.95 4.38 2wbrA20 SER 1116 HB3 0.13 0.10 -0.02 -0.04 3.93 4.10 2wbrA20 SER 1117 H -0.01 0.25 0.02 -0.55 8.46 8.17 2wbrA20 SER 1117 HA 0.09 0.08 0.63 -0.75 4.49 4.53 2wbrA20 SER 1117 HB2 0.02 0.02 -0.10 -0.04 3.95 3.85 2wbrA20 SER 1117 HB3 0.03 -0.18 -0.66 -0.04 3.93 3.08 2wbrA20 TRP 1118 H 0.21 0.22 0.19 -0.55 7.97 8.04 2wbrA20 TRP 1118 HA 0.01 0.17 0.97 -0.75 4.62 5.01 2wbrA20 TRP 1118 HB2 0.00 0.01 0.03 -0.04 3.23 3.23 2wbrA20 TRP 1118 HB3 0.01 0.04 -0.10 -0.04 3.23 3.14 2wbrA20 TRP 1118 HD1 0.03 0.07 -0.37 -0.04 7.22 6.91 2wbrA20 TRP 1118 HE1 0.04 -0.04 -0.11 -0.04 10.20 10.05 2wbrA20 TRP 1118 HE3 0.05 0.06 -0.13 -0.04 7.59 7.54 2wbrA20 TRP 1118 HZ2 0.05 -0.01 -0.08 -0.04 7.44 7.36 2wbrA20 TRP 1118 HZ3 0.11 0.01 -0.20 -0.04 7.13 7.01 2wbrA20 TRP 1118 HH2 0.08 0.01 -0.11 -0.04 7.19 7.14 2wbrA20 LEU 1119 H 0.07 0.56 0.29 -0.55 8.37 8.75 2wbrA20 LEU 1119 HA -0.02 0.19 0.94 -0.75 4.35 4.71 2wbrA20 LEU 1119 HB2 -0.29 0.02 0.10 -0.04 1.64 1.43 2wbrA20 LEU 1119 HB3 -0.23 0.03 -0.06 -0.04 1.64 1.34 2wbrA20 LEU 1119 HG -0.37 -0.19 -0.53 -0.04 1.64 0.51 2wbrA20 LEU 1119 HD13 -1.55 -0.01 -0.13 -0.04 0.93 -0.80 2wbrA20 LEU 1119 HD23 -0.21 -0.04 -0.06 -0.04 0.89 0.55 2wbrA20 LEU 1120 H 0.04 0.55 0.31 -0.55 8.37 8.73 2wbrA20 LEU 1120 HA 0.12 0.21 1.11 -0.75 4.35 5.04 2wbrA20 LEU 1120 HB2 0.10 -0.05 -0.01 -0.04 1.64 1.64 2wbrA20 LEU 1120 HB3 0.06 0.02 0.18 -0.04 1.64 1.85 2wbrA20 LEU 1120 HG 0.08 0.08 -0.27 -0.04 1.64 1.48 2wbrA20 LEU 1120 HD13 0.12 -0.01 -0.08 -0.04 0.93 0.92 2wbrA20 LEU 1120 HD23 0.03 -0.02 -0.10 -0.04 0.89 0.75 2wbrA20 LEU 1121 H 0.09 0.54 0.31 -0.55 8.37 8.76 2wbrA20 LEU 1121 HA 0.05 0.21 1.07 -0.75 4.35 4.93 2wbrA20 LEU 1121 HB2 0.07 -0.06 0.11 -0.04 1.64 1.72 2wbrA20 LEU 1121 HB3 0.04 0.08 0.04 -0.04 1.64 1.76 2wbrA20 LEU 1121 HG -0.03 -0.09 -0.23 -0.04 1.64 1.25 2wbrA20 LEU 1121 HD13 -0.07 -0.00 -0.11 -0.04 0.93 0.70 2wbrA20 LEU 1121 HD23 -0.05 0.03 -0.12 -0.04 0.89 0.71 2wbrA20 LYS 1122 H 0.12 0.66 0.32 -0.55 8.42 8.97 2wbrA20 LYS 1122 HA 0.09 0.22 1.02 -0.75 4.32 4.89 2wbrA20 LYS 1122 HB2 0.08 -0.02 -0.07 -0.04 1.87 1.82 2wbrA20 LYS 1122 HB3 0.04 -0.02 0.07 -0.04 1.79 1.84 2wbrA20 LYS 1122 HG2 0.06 0.05 -0.09 -0.04 1.46 1.45 2wbrA20 LYS 1122 HG3 0.06 -0.04 -0.62 -0.04 1.46 0.82 2wbrA20 LYS 1122 HD2 0.00 0.02 -0.06 -0.04 1.69 1.61 2wbrA20 LYS 1122 HD3 0.02 -0.02 -0.12 -0.04 1.68 1.52 2wbrA20 LYS 1122 HE2 0.03 0.00 -0.16 -0.04 2.99 2.82 2wbrA20 LYS 1122 HE3 0.01 -0.00 -0.13 -0.04 2.99 2.82 2wbrA20 ASN 1123 H 0.07 0.29 0.29 -0.55 8.53 8.63 2wbrA20 ASN 1123 HA 0.07 0.02 0.40 -0.75 4.76 4.49 2wbrA20 ASN 1123 HB2 0.17 -0.12 -0.13 -0.04 2.88 2.76 2wbrA20 ASN 1123 HB3 0.36 0.18 0.53 -0.04 2.79 3.82 2wbrA20 ASN 1123 HD21 0.26 0.81 0.38 -0.04 7.03 8.44 2wbrA20 ASN 1123 HD22 0.21 -0.16 0.14 -0.04 7.74 7.89 2wbrA20 LEU 1124 H 0.08 0.42 0.12 -0.55 8.37 8.45 2wbrA20 LEU 1124 HA 0.07 0.12 0.80 -0.75 4.35 4.59 2wbrA20 LEU 1124 HB2 0.09 -0.09 -0.09 -0.04 1.64 1.50 2wbrA20 LEU 1124 HB3 0.08 -0.02 -0.06 -0.04 1.64 1.60 2wbrA20 LEU 1124 HG 0.10 -0.01 -0.54 -0.04 1.64 1.15 2wbrA20 LEU 1124 HD13 0.12 -0.01 -0.33 -0.04 0.93 0.68 2wbrA20 LEU 1124 HD23 0.08 0.02 -0.15 -0.04 0.89 0.80 2wbrA20 THR 1125 H 0.05 0.10 0.09 -0.55 8.28 7.97 2wbrA20 THR 1125 HA 0.04 0.11 0.39 -0.75 4.39 4.18 2wbrA20 THR 1125 HB 0.03 -0.06 0.08 -0.04 4.32 4.33 2wbrA20 THR 1125 HG23 0.04 0.04 0.03 -0.04 1.22 1.29 2wbrA20 ALA 1126 H 0.03 0.15 0.17 -0.55 8.40 8.21 2wbrA20 ALA 1126 HA 0.04 0.29 0.21 -0.75 4.34 4.13 2wbrA20 ALA 1126 HB3 0.03 0.01 0.11 -0.04 1.41 1.52 2wbrA20 GLN 1127 H 0.03 -0.01 -0.54 -0.55 8.47 7.41 2wbrA20 GLN 1127 HA 0.02 0.12 0.42 -0.75 4.36 4.17 2wbrA20 GLN 1127 HB2 0.02 -0.01 -0.02 -0.04 2.15 2.10 2wbrA20 GLN 1127 HB3 0.02 0.01 0.10 -0.04 2.02 2.11 2wbrA20 GLN 1127 HG2 0.02 0.04 -0.06 -0.04 2.40 2.36 2wbrA20 GLN 1127 HG3 0.02 -0.09 -0.06 -0.04 2.39 2.22 2wbrA20 GLN 1127 HE21 0.01 0.00 -0.02 -0.04 6.97 6.93 2wbrA20 GLN 1127 HE22 0.01 0.01 -0.00 -0.04 7.69 7.67 2wbrA20 ILE 1128 H 0.04 0.41 -0.66 -0.55 8.25 7.49 2wbrA20 ILE 1128 HA 0.03 0.05 0.47 -0.75 4.18 3.97 2wbrA20 ILE 1128 HB 0.05 0.04 0.08 -0.04 1.89 2.02 2wbrA20 ILE 1128 HG12 0.04 -0.08 -0.04 -0.04 1.49 1.38 2wbrA20 ILE 1128 HG13 0.06 -0.03 -0.04 -0.04 1.21 1.15 2wbrA20 ILE 1128 HG23 0.06 -0.02 -0.35 -0.04 0.93 0.58 2wbrA20 ILE 1128 HD13 0.05 -0.00 -0.04 -0.04 0.88 0.84 2wbrA20 ASP 1129 H 0.02 0.24 0.18 -0.55 8.40 8.29 2wbrA20 ASP 1129 HA 0.01 0.13 0.45 -0.75 4.63 4.47 2wbrA20 ASP 1129 HB2 0.02 -0.01 0.19 -0.04 2.71 2.87 2wbrA20 ASP 1129 HB3 0.01 -0.02 0.04 -0.04 2.70 2.69 2wbrA20 GLY 1130 H 0.01 0.22 -0.13 -0.55 8.43 7.98 2wbrA20 GLY 1130 HA2 0.07 0.07 0.24 -0.51 4.01 3.88 2wbrA20 GLY 1130 HA3 0.06 0.13 0.87 -0.51 4.01 4.55 2wbrA20 PRO 1131 HA 0.05 0.21 0.76 -0.51 4.44 4.95 2wbrA20 PRO 1131 HB2 0.02 0.08 -0.03 -0.04 2.28 2.31 2wbrA20 PRO 1131 HB3 0.02 0.09 0.07 -0.04 2.02 2.16 2wbrA20 PRO 1131 HG2 0.02 0.02 0.07 -0.04 2.03 2.10 2wbrA20 PRO 1131 HG3 0.01 0.11 0.00 -0.04 2.03 2.11 2wbrA20 PRO 1131 HD2 0.03 0.27 -0.06 -0.04 3.68 3.88 2wbrA20 PRO 1131 HD3 0.02 0.04 -0.43 -0.04 3.65 3.24 2wbrA20 THR 1132 H 0.04 0.24 0.07 -0.55 8.28 8.09 2wbrA20 THR 1132 HA 0.04 0.11 0.47 -0.75 4.39 4.25 2wbrA20 THR 1132 HB 0.04 0.02 0.08 -0.04 4.32 4.42 2wbrA20 THR 1132 HG23 0.03 0.02 -0.06 -0.04 1.22 1.18 2wbrA20 LEU 1133 H 0.07 0.03 -0.30 -0.55 8.37 7.62 2wbrA20 LEU 1133 HA 0.07 0.12 0.32 -0.75 4.35 4.11 2wbrA20 LEU 1133 HB2 0.08 0.04 0.01 -0.04 1.64 1.74 2wbrA20 LEU 1133 HB3 0.13 -0.03 -0.01 -0.04 1.64 1.69 2wbrA20 LEU 1133 HG 0.15 0.02 -0.30 -0.04 1.64 1.46 2wbrA20 LEU 1133 HD13 0.06 0.02 -0.08 -0.04 0.93 0.89 2wbrA20 LEU 1133 HD23 0.17 0.01 -0.16 -0.04 0.89 0.87 2wbrA20 ARG 1134 H 0.15 0.16 -0.51 -0.55 8.46 7.71 2wbrA20 ARG 1134 HA 0.28 0.03 0.33 -0.75 4.34 4.23 2wbrA20 ARG 1134 HB2 0.30 0.12 0.14 -0.04 1.90 2.42 2wbrA20 ARG 1134 HB3 0.14 0.08 0.13 -0.04 1.80 2.11 2wbrA20 ARG 1134 HG2 0.16 -0.01 -0.23 -0.04 1.67 1.55 2wbrA20 ARG 1134 HG3 0.55 -0.02 -0.01 -0.04 1.67 2.15 2wbrA20 ARG 1134 HD2 0.07 0.02 0.03 -0.04 3.22 3.29 2wbrA20 ARG 1134 HD3 0.08 -0.02 -0.00 -0.04 3.22 3.24 2wbrA20 THR 1135 H 0.07 0.50 -0.28 -0.55 8.28 8.03 2wbrA20 THR 1135 HA 0.03 0.01 0.30 -0.75 4.39 3.98 2wbrA20 THR 1135 HB 0.02 -0.02 0.01 -0.04 4.32 4.29 2wbrA20 THR 1135 HG23 0.03 -0.03 -0.01 -0.04 1.22 1.17 2wbrA20 LEU 1136 H 0.06 0.47 -0.31 -0.55 8.37 8.04 2wbrA20 LEU 1136 HA 0.09 -0.00 0.38 -0.75 4.35 4.06 2wbrA20 LEU 1136 HB2 0.07 0.02 0.09 -0.04 1.64 1.78 2wbrA20 LEU 1136 HB3 0.07 0.16 0.10 -0.04 1.64 1.93 2wbrA20 LEU 1136 HG 0.30 -0.01 -0.22 -0.04 1.64 1.67 2wbrA20 LEU 1136 HD13 0.14 -0.01 -0.02 -0.04 0.93 1.01 2wbrA20 LEU 1136 HD23 0.07 -0.00 -0.08 -0.04 0.89 0.83 2wbrA20 CYS 1137 H 0.02 0.41 -0.28 -0.55 8.50 8.10 2wbrA20 CYS 1137 HA 0.05 -0.00 0.31 -0.75 4.58 4.19 2wbrA20 CYS 1137 HB2 -0.22 0.15 0.11 -0.04 2.97 2.96 2wbrA20 CYS 1137 HB3 -0.21 -0.05 -0.07 -0.04 2.97 2.60 2wbrA20 MET 1138 H -0.01 0.44 -0.19 -0.55 8.47 8.16 2wbrA20 MET 1138 HA -0.13 0.12 0.40 -0.75 4.52 4.16 2wbrA20 MET 1138 HB2 -0.01 0.12 0.12 -0.04 2.15 2.35 2wbrA20 MET 1138 HB3 -0.04 -0.07 -0.00 -0.04 2.03 1.87 2wbrA20 MET 1138 HG2 -0.05 -0.06 0.01 -0.04 2.63 2.50 2wbrA20 MET 1138 HG3 -0.01 0.22 0.03 -0.04 2.56 2.76 2wbrA20 MET 1138 HE3 -0.02 -0.01 0.00 -0.04 2.10 2.03 2wbrA20 GLN 1139 H 0.02 0.43 -0.29 -0.55 8.47 8.09 2wbrA20 GLN 1139 HA -0.05 -0.04 0.32 -0.75 4.36 3.83 2wbrA20 GLN 1139 HB2 -0.02 0.01 0.09 -0.04 2.15 2.19 2wbrA20 GLN 1139 HB3 -0.04 0.15 0.12 -0.04 2.02 2.22 2wbrA20 GLN 1139 HG2 -0.14 0.02 -0.16 -0.04 2.40 2.08 2wbrA20 GLN 1139 HG3 -0.06 -0.06 0.01 -0.04 2.39 2.24 2wbrA20 GLN 1139 HE21 -0.04 -0.02 -0.03 -0.04 6.97 6.83 2wbrA20 GLN 1139 HE22 -0.04 -0.04 -0.04 -0.04 7.69 7.54 2wbrA20 HIS 1140 H 0.19 0.40 -0.26 -0.55 8.41 8.20 2wbrA20 HIS 1140 HA 0.04 -0.04 0.38 -0.75 4.63 4.25 2wbrA20 HIS 1140 HB2 0.18 0.18 0.15 -0.04 3.26 3.74 2wbrA20 HIS 1140 HB3 0.23 -0.11 -0.02 -0.04 3.20 3.26 2wbrA20 HIS 1140 HD2 0.03 -0.05 -0.02 -0.04 6.97 6.89 2wbrA20 HIS 1140 HE1 0.01 -0.07 -0.09 -0.04 7.75 7.56 2wbrA20 GLY 1141 H -0.08 0.54 -0.16 -0.55 8.43 8.19 2wbrA20 GLY 1141 HA2 -0.51 -0.15 0.24 -0.51 4.01 3.08 2wbrA20 GLY 1141 HA3 -0.15 0.06 0.50 -0.51 4.01 3.91 2wbrA20 PRO 1142 HA -0.17 0.10 0.48 -0.51 4.44 4.34 2wbrA20 PRO 1142 HB2 -0.15 -0.07 -0.00 -0.04 2.28 2.02 2wbrA20 PRO 1142 HB3 -0.11 0.05 0.08 -0.04 2.02 2.00 2wbrA20 PRO 1142 HG2 -0.10 -0.04 0.11 -0.04 2.03 1.95 2wbrA20 PRO 1142 HG3 -0.10 0.09 0.09 -0.04 2.03 2.07 2wbrA20 PRO 1142 HD2 -0.20 -0.08 0.25 -0.04 3.68 3.61 2wbrA20 PRO 1142 HD3 -0.13 0.21 0.20 -0.04 3.65 3.88 2wbrA20 LEU 1143 H -0.15 0.14 0.14 -0.55 8.37 7.96 2wbrA20 LEU 1143 HA -0.22 0.24 0.78 -0.75 4.35 4.39 2wbrA20 LEU 1143 HB2 -0.16 0.10 -0.09 -0.04 1.64 1.45 2wbrA20 LEU 1143 HB3 -0.06 -0.03 0.12 -0.04 1.64 1.63 2wbrA20 LEU 1143 HG 0.01 -0.05 -0.44 -0.04 1.64 1.12 2wbrA20 LEU 1143 HD13 -0.15 0.03 -0.14 -0.04 0.93 0.63 2wbrA20 LEU 1143 HD23 0.14 -0.01 -0.13 -0.04 0.89 0.85 2wbrA20 VAL 1144 H -0.12 0.35 0.14 -0.55 8.24 8.06 2wbrA20 VAL 1144 HA -0.06 0.10 0.62 -0.75 4.13 4.04 2wbrA20 VAL 1144 HB -0.11 -0.02 0.11 -0.04 2.12 2.07 2wbrA20 VAL 1144 HG13 -0.05 -0.00 -0.09 -0.04 0.97 0.79 2wbrA20 VAL 1144 HG23 -0.09 0.01 -0.11 -0.04 0.95 0.72 2wbrA20 SER 1145 H -0.06 0.17 0.16 -0.55 8.46 8.18 2wbrA20 SER 1145 HA -0.01 0.18 0.73 -0.75 4.49 4.64 2wbrA20 SER 1145 HB2 0.01 0.05 -0.20 -0.04 3.95 3.77 2wbrA20 SER 1145 HB3 -0.00 -0.06 0.04 -0.04 3.93 3.87 2wbrA20 PHE 1146 H -0.07 0.26 0.13 -0.55 8.34 8.10 2wbrA20 PHE 1146 HA 0.02 0.18 0.93 -0.75 4.62 5.00 2wbrA20 PHE 1146 HB2 -0.02 0.02 -0.24 -0.04 3.15 2.88 2wbrA20 PHE 1146 HB3 -0.07 -0.01 -0.04 -0.04 3.06 2.90 2wbrA20 PHE 1146 HD2 0.03 0.13 -0.10 -0.04 7.28 7.30 2wbrA20 PHE 1146 HE2 0.05 -0.08 -0.20 -0.04 7.38 7.11 2wbrA20 PHE 1146 HZ 0.04 -0.04 -0.18 -0.04 7.32 7.10 2wbrA20 HIS 1147 H 0.40 0.60 0.22 -0.55 8.41 9.09 2wbrA20 HIS 1147 HA -0.34 0.20 0.84 -0.75 4.63 4.58 2wbrA20 HIS 1147 HB2 0.18 -0.00 0.17 -0.04 3.26 3.57 2wbrA20 HIS 1147 HB3 0.05 0.01 0.04 -0.04 3.20 3.25 2wbrA20 HIS 1147 HD2 -0.11 0.01 0.05 -0.04 6.97 6.88 2wbrA20 HIS 1147 HE1 0.08 -0.02 -0.06 -0.04 7.75 7.71 2wbrA20 PRO 1148 HA 0.15 0.05 0.83 -0.51 4.44 4.96 2wbrA20 PRO 1148 HB2 -0.06 -0.01 -0.08 -0.04 2.28 2.08 2wbrA20 PRO 1148 HB3 0.14 0.02 -0.01 -0.04 2.02 2.12 2wbrA20 PRO 1148 HG2 -0.37 0.01 0.08 -0.04 2.03 1.70 2wbrA20 PRO 1148 HG3 -1.22 0.04 -0.01 -0.04 2.03 0.80 2wbrA20 PRO 1148 HD2 -0.49 0.10 0.20 -0.04 3.68 3.45 2wbrA20 PRO 1148 HD3 -1.26 0.20 -0.09 -0.04 3.65 2.46 2wbrA20 TYR 1149 H 0.29 0.60 0.41 -0.55 8.29 9.03 2wbrA20 TYR 1149 HA 0.01 0.12 0.91 -0.75 4.56 4.85 2wbrA20 TYR 1149 HB2 0.06 0.21 0.24 -0.04 3.06 3.53 2wbrA20 TYR 1149 HB3 0.03 -0.26 0.05 -0.04 2.98 2.77 2wbrA20 TYR 1149 HD2 0.05 -0.02 -0.04 -0.04 7.15 7.09 2wbrA20 TYR 1149 HE2 0.01 0.01 -0.04 -0.04 6.85 6.79 2wbrA20 LEU 1150 H 0.06 0.20 0.09 -0.55 8.37 8.17 2wbrA20 LEU 1150 HA 0.08 0.14 0.64 -0.75 4.35 4.46 2wbrA20 LEU 1150 HB2 0.04 0.04 0.08 -0.04 1.64 1.76 2wbrA20 LEU 1150 HB3 0.04 0.00 0.10 -0.04 1.64 1.74 2wbrA20 LEU 1150 HG 0.05 -0.29 0.25 -0.04 1.64 1.60 2wbrA20 LEU 1150 HD13 0.04 -0.02 -0.02 -0.04 0.93 0.89 2wbrA20 LEU 1150 HD23 0.01 -0.01 0.10 -0.04 0.89 0.94 2wbrA20 ASN 1151 H 0.11 0.05 0.06 -0.55 8.53 8.21 2wbrA20 ASN 1151 HA 0.05 0.07 0.28 -0.75 4.76 4.41 2wbrA20 ASN 1151 HB2 0.07 0.02 0.17 -0.04 2.88 3.10 2wbrA20 ASN 1151 HB3 0.09 -0.07 0.14 -0.04 2.79 2.92 2wbrA20 ASN 1151 HD21 0.02 -0.01 -0.07 -0.04 7.03 6.92 2wbrA20 ASN 1151 HD22 0.01 0.01 -0.04 -0.04 7.74 7.68 2wbrA20 GLN 1152 H 0.10 0.01 -0.12 -0.55 8.47 7.91 2wbrA20 GLN 1152 HA 0.01 0.09 0.47 -0.75 4.36 4.17 2wbrA20 GLN 1152 HB2 0.01 -0.04 0.02 -0.04 2.15 2.10 2wbrA20 GLN 1152 HB3 -0.03 0.04 0.02 -0.04 2.02 2.01 2wbrA20 GLN 1152 HG2 -0.05 0.04 0.01 -0.04 2.40 2.36 2wbrA20 GLN 1152 HG3 -0.03 -0.11 0.03 -0.04 2.39 2.24 2wbrA20 GLN 1152 HE21 -0.14 -0.02 -0.00 -0.04 6.97 6.77 2wbrA20 GLN 1152 HE22 -0.22 0.07 -0.01 -0.04 7.69 7.48 2wbrA20 GLY 1153 H 0.09 0.04 -0.80 -0.55 8.43 7.21 2wbrA20 GLY 1153 HA2 0.06 0.10 0.64 -0.51 4.01 4.29 2wbrA20 GLY 1153 HA3 0.08 0.11 0.26 -0.51 4.01 3.95 2wbrA20 ILE 1154 H 0.13 0.13 -0.03 -0.55 8.25 7.93 2wbrA20 ILE 1154 HA 0.11 0.22 0.95 -0.75 4.18 4.70 2wbrA20 ILE 1154 HB 0.09 0.02 -0.01 -0.04 1.89 1.95 2wbrA20 ILE 1154 HG12 0.02 -0.07 -0.16 -0.04 1.49 1.25 2wbrA20 ILE 1154 HG13 0.15 -0.06 0.04 -0.04 1.21 1.30 2wbrA20 ILE 1154 HG23 0.03 0.02 -0.32 -0.04 0.93 0.62 2wbrA20 ILE 1154 HD13 -0.05 0.01 -0.09 -0.04 0.88 0.71 2wbrA20 ALA 1155 H 0.16 0.69 0.31 -0.55 8.40 9.02 2wbrA20 ALA 1155 HA 0.32 0.09 0.77 -0.75 4.34 4.77 2wbrA20 ALA 1155 HB3 0.34 -0.01 -0.04 -0.04 1.41 1.65 2wbrA20 LEU 1156 H 0.40 0.50 0.22 -0.55 8.37 8.94 2wbrA20 LEU 1156 HA 0.25 0.23 1.11 -0.75 4.35 5.19 2wbrA20 LEU 1156 HB2 0.23 -0.02 -0.05 -0.04 1.64 1.76 2wbrA20 LEU 1156 HB3 0.35 0.01 0.13 -0.04 1.64 2.09 2wbrA20 LEU 1156 HG 0.61 0.02 -0.24 -0.04 1.64 1.99 2wbrA20 LEU 1156 HD13 0.28 0.03 -0.05 -0.04 0.93 1.14 2wbrA20 LEU 1156 HD23 0.17 -0.02 -0.07 -0.04 0.89 0.93 2wbrA20 CYS 1157 H 0.21 0.63 0.36 -0.55 8.50 9.16 2wbrA20 CYS 1157 HA 0.25 0.17 1.01 -0.75 4.58 5.25 2wbrA20 CYS 1157 HB2 -0.13 0.06 -0.00 -0.04 2.97 2.85 2wbrA20 CYS 1157 HB3 -0.37 -0.05 -0.24 -0.04 2.97 2.27 2wbrA20 LYS 1158 H -0.08 0.53 0.34 -0.55 8.42 8.66 2wbrA20 LYS 1158 HA -0.62 0.13 0.95 -0.75 4.32 4.03 2wbrA20 LYS 1158 HB2 -1.05 -0.01 0.05 -0.04 1.87 0.82 2wbrA20 LYS 1158 HB3 -0.35 -0.14 0.21 -0.04 1.79 1.46 2wbrA20 LYS 1158 HG2 -0.47 0.15 -0.07 -0.04 1.46 1.02 2wbrA20 LYS 1158 HG3 -1.51 0.06 0.08 -0.04 1.46 0.05 2wbrA20 LYS 1158 HD2 -0.53 -0.02 -0.03 -0.04 1.69 1.07 2wbrA20 LYS 1158 HD3 -0.27 -0.05 -0.04 -0.04 1.68 1.28 2wbrA20 LYS 1158 HE2 -0.18 0.04 -0.02 -0.04 2.99 2.79 2wbrA20 LYS 1158 HE3 -0.33 -0.03 -0.04 -0.04 2.99 2.55 2wbrA20 TYR 1159 H -0.13 0.40 0.19 -0.55 8.29 8.20 2wbrA20 TYR 1159 HA -0.14 0.35 0.84 -0.75 4.56 4.86 2wbrA20 TYR 1159 HB2 -0.12 -0.03 -0.06 -0.04 3.06 2.82 2wbrA20 TYR 1159 HB3 -0.08 -0.13 -0.02 -0.04 2.98 2.70 2wbrA20 TYR 1159 HD2 -0.10 -0.15 -0.61 -0.04 7.15 6.26 2wbrA20 TYR 1159 HE2 -0.08 0.01 -0.30 -0.04 6.85 6.44 2wbrA20 THR 1160 H -0.10 0.24 0.16 -0.55 8.28 8.04 2wbrA20 THR 1160 HA -0.06 0.09 0.38 -0.75 4.39 4.04 2wbrA20 THR 1160 HB -0.04 0.01 0.06 -0.04 4.32 4.31 2wbrA20 THR 1160 HG23 -0.11 0.04 0.02 -0.04 1.22 1.14 2wbrA20 THR 1161 H 0.04 0.10 -0.02 -0.55 8.28 7.85 2wbrA20 THR 1161 HA 0.03 0.27 0.93 -0.75 4.39 4.86 2wbrA20 THR 1161 HB 0.03 -0.05 0.07 -0.04 4.32 4.34 2wbrA20 THR 1161 HG23 0.01 0.03 -0.17 -0.04 1.22 1.04 2wbrA20 ARG 1162 H 0.05 0.26 0.14 -0.55 8.46 8.36 2wbrA20 ARG 1162 HA 0.05 0.06 0.32 -0.75 4.34 4.01 2wbrA20 ARG 1162 HB2 0.07 0.07 0.03 -0.04 1.90 2.02 2wbrA20 ARG 1162 HB3 0.05 -0.01 0.10 -0.04 1.80 1.90 2wbrA20 ARG 1162 HG2 0.04 -0.00 -0.17 -0.04 1.67 1.49 2wbrA20 ARG 1162 HG3 0.06 0.03 -0.01 -0.04 1.67 1.71 2wbrA20 ARG 1162 HD2 0.05 0.03 -0.03 -0.04 3.22 3.23 2wbrA20 ARG 1162 HD3 0.06 0.01 -0.05 -0.04 3.22 3.20 2wbrA20 GLU 1163 H 0.04 0.09 -0.16 -0.55 8.60 8.02 2wbrA20 GLU 1163 HA 0.03 0.09 0.30 -0.75 4.29 3.96 2wbrA20 GLU 1163 HB2 0.04 -0.05 0.08 -0.04 2.09 2.11 2wbrA20 GLU 1163 HB3 0.03 0.09 -0.01 -0.04 1.99 2.06 2wbrA20 GLU 1163 HG2 0.03 0.08 0.02 -0.04 2.34 2.42 2wbrA20 GLU 1163 HG3 0.03 0.03 0.02 -0.04 2.34 2.37 2wbrA20 GLU 1164 H 0.07 0.04 -0.29 -0.55 8.60 7.87 2wbrA20 GLU 1164 HA 0.10 0.12 0.41 -0.75 4.29 4.16 2wbrA20 GLU 1164 HB2 0.18 0.00 0.12 -0.04 2.09 2.34 2wbrA20 GLU 1164 HB3 0.26 0.14 0.03 -0.04 1.99 2.37 2wbrA20 GLU 1164 HG2 0.06 0.12 0.07 -0.04 2.34 2.54 2wbrA20 GLU 1164 HG3 0.05 -0.14 0.05 -0.04 2.34 2.26 2wbrA20 ALA 1165 H 0.07 0.29 -0.29 -0.55 8.40 7.93 2wbrA20 ALA 1165 HA -0.40 0.06 0.29 -0.75 4.34 3.53 2wbrA20 ALA 1165 HB3 -0.07 0.05 -0.02 -0.04 1.41 1.32 2wbrA20 ASN 1166 H 0.00 0.44 -0.14 -0.55 8.53 8.29 2wbrA20 ASN 1166 HA -0.01 0.02 0.33 -0.75 4.76 4.34 2wbrA20 ASN 1166 HB2 0.02 0.10 0.15 -0.04 2.88 3.11 2wbrA20 ASN 1166 HB3 0.01 -0.01 0.03 -0.04 2.79 2.78 2wbrA20 ASN 1166 HD21 0.01 0.00 0.01 -0.04 7.03 7.01 2wbrA20 ASN 1166 HD22 0.02 -0.03 0.01 -0.04 7.74 7.70 2wbrA20 LYS 1167 H 0.02 0.43 -0.21 -0.55 8.42 8.11 2wbrA20 LYS 1167 HA 0.03 0.01 0.41 -0.75 4.32 4.01 2wbrA20 LYS 1167 HB2 0.04 -0.01 0.13 -0.04 1.87 1.99 2wbrA20 LYS 1167 HB3 0.07 0.14 0.15 -0.04 1.79 2.11 2wbrA20 LYS 1167 HG2 0.07 0.01 -0.15 -0.04 1.46 1.36 2wbrA20 LYS 1167 HG3 0.04 -0.04 0.04 -0.04 1.46 1.45 2wbrA20 LYS 1167 HD2 0.04 -0.05 0.01 -0.04 1.69 1.64 2wbrA20 LYS 1167 HD3 0.06 0.08 0.01 -0.04 1.68 1.79 2wbrA20 LYS 1167 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.93 2wbrA20 LYS 1167 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.94 2wbrA20 ALA 1168 H 0.01 0.49 -0.20 -0.55 8.40 8.15 2wbrA20 ALA 1168 HA 0.10 0.02 0.35 -0.75 4.34 4.06 2wbrA20 ALA 1168 HB3 -0.16 0.02 0.03 -0.04 1.41 1.26 2wbrA20 GLN 1169 H -0.08 0.51 -0.28 -0.55 8.47 8.07 2wbrA20 GLN 1169 HA -0.07 -0.03 0.30 -0.75 4.36 3.81 2wbrA20 GLN 1169 HB2 -0.06 0.03 0.02 -0.04 2.15 2.09 2wbrA20 GLN 1169 HB3 -0.03 0.13 0.11 -0.04 2.02 2.20 2wbrA20 GLN 1169 HG2 -0.01 0.05 -0.26 -0.04 2.40 2.15 2wbrA20 GLN 1169 HG3 -0.01 -0.08 -0.31 -0.04 2.39 1.94 2wbrA20 GLN 1169 HE21 0.02 0.15 0.05 -0.04 6.97 7.14 2wbrA20 GLN 1169 HE22 0.01 -0.07 0.06 -0.04 7.69 7.65 2wbrA20 MET 1170 H -0.01 0.46 -0.17 -0.55 8.47 8.21 2wbrA20 MET 1170 HA -0.00 -0.00 0.34 -0.75 4.52 4.11 2wbrA20 MET 1170 HB2 0.01 0.12 0.17 -0.04 2.15 2.41 2wbrA20 MET 1170 HB3 0.01 -0.03 0.02 -0.04 2.03 1.99 2wbrA20 MET 1170 HG2 0.01 -0.05 0.03 -0.04 2.63 2.57 2wbrA20 MET 1170 HG3 0.00 0.27 0.11 -0.04 2.56 2.90 2wbrA20 MET 1170 HE3 0.02 -0.00 -0.08 -0.04 2.10 1.99 2wbrA20 ALA 1171 H 0.02 0.37 -0.25 -0.55 8.40 7.99 2wbrA20 ALA 1171 HA 0.02 0.03 0.44 -0.75 4.34 4.08 2wbrA20 ALA 1171 HB3 0.11 0.01 0.06 -0.04 1.41 1.55 2wbrA20 LEU 1172 H -0.04 0.47 -0.12 -0.55 8.37 8.12 2wbrA20 LEU 1172 HA -0.04 -0.01 0.29 -0.75 4.35 3.83 2wbrA20 LEU 1172 HB2 -0.09 0.02 0.05 -0.04 1.64 1.59 2wbrA20 LEU 1172 HB3 -0.07 -0.09 -0.10 -0.04 1.64 1.33 2wbrA20 LEU 1172 HG -0.23 0.13 0.06 -0.04 1.64 1.57 2wbrA20 LEU 1172 HD13 -0.32 -0.05 -0.15 -0.04 0.93 0.38 2wbrA20 LEU 1172 HD23 -0.16 -0.02 -0.12 -0.04 0.89 0.55 2wbrA20 ASN 1173 H -0.03 0.55 -0.20 -0.55 8.53 8.31 2wbrA20 ASN 1173 HA -0.01 -0.32 0.48 -0.75 4.76 4.16 2wbrA20 ASN 1173 HB2 0.01 0.08 0.18 -0.04 2.88 3.11 2wbrA20 ASN 1173 HB3 -0.00 0.05 0.11 -0.04 2.79 2.91 2wbrA20 ASN 1173 HD21 0.03 -0.02 0.01 -0.04 7.03 7.00 2wbrA20 ASN 1173 HD22 0.06 -0.10 0.05 -0.04 7.74 7.71 2wbrA20 ASN 1174 H -0.16 -0.03 0.35 -0.55 8.53 8.14 2wbrA20 ASN 1174 HA -0.32 -0.08 0.36 -0.75 4.76 3.97 2wbrA20 ASN 1174 HB2 -0.02 -0.11 -0.14 -0.04 2.88 2.57 2wbrA20 ASN 1174 HB3 -0.05 0.27 0.04 -0.04 2.79 3.01 2wbrA20 ASN 1174 HD21 -0.03 0.07 0.12 -0.04 7.03 7.15 2wbrA20 ASN 1174 HD22 -0.02 -0.07 0.07 -0.04 7.74 7.68 2wbrA20 CYS 1175 H -0.26 0.48 -0.01 -0.55 8.50 8.17 2wbrA20 CYS 1175 HA -0.08 0.09 0.70 -0.75 4.58 4.53 2wbrA20 CYS 1175 HB2 -0.07 0.29 -0.14 -0.04 2.97 3.02 2wbrA20 CYS 1175 HB3 -0.10 -0.05 0.16 -0.04 2.97 2.95 2wbrA20 VAL 1176 H -0.07 0.19 0.20 -0.55 8.24 8.02 2wbrA20 VAL 1176 HA -0.09 0.13 0.92 -0.75 4.13 4.34 2wbrA20 VAL 1176 HB -0.04 -0.03 0.16 -0.04 2.12 2.17 2wbrA20 VAL 1176 HG13 -0.03 0.01 -0.05 -0.04 0.97 0.87 2wbrA20 VAL 1176 HG23 -0.08 0.02 -0.12 -0.04 0.95 0.73 2wbrA20 LEU 1177 H -0.03 0.57 0.33 -0.55 8.37 8.69 2wbrA20 LEU 1177 HA -0.01 0.16 0.82 -0.75 4.35 4.56 2wbrA20 LEU 1177 HB2 -0.00 0.03 -0.04 -0.04 1.64 1.59 2wbrA20 LEU 1177 HB3 0.00 -0.06 0.06 -0.04 1.64 1.60 2wbrA20 LEU 1177 HG -0.02 -0.01 -0.49 -0.04 1.64 1.08 2wbrA20 LEU 1177 HD13 0.01 -0.00 -0.11 -0.04 0.93 0.78 2wbrA20 LEU 1177 HD23 -0.00 0.05 -0.03 -0.04 0.89 0.86 2wbrA20 ALA 1178 H 0.00 0.12 0.11 -0.55 8.40 8.09 2wbrA20 ALA 1178 HA 0.00 -0.00 0.33 -0.75 4.34 3.91 2wbrA20 ALA 1178 HB3 0.00 0.01 0.13 -0.04 1.41 1.52 2wbrA20 ASN 1179 H 0.00 0.14 0.27 -0.55 8.53 8.40 2wbrA20 ASN 1179 HA 0.01 -0.02 0.35 -0.75 4.76 4.35 2wbrA20 ASN 1179 HB2 0.01 -0.04 0.11 -0.04 2.88 2.93 2wbrA20 ASN 1179 HB3 0.01 -0.10 -0.32 -0.04 2.79 2.34 2wbrA20 ASN 1179 HD21 0.02 -0.07 -0.08 -0.04 7.03 6.86 2wbrA20 ASN 1179 HD22 0.02 -0.04 -0.02 -0.04 7.74 7.66 2wbrA20 THR 1180 H 0.01 0.55 -0.40 -0.55 8.28 7.88 2wbrA20 THR 1180 HA 0.03 0.11 0.79 -0.75 4.39 4.57 2wbrA20 THR 1180 HB 0.02 0.03 -0.22 -0.04 4.32 4.12 2wbrA20 THR 1180 HG23 0.01 0.00 -0.23 -0.04 1.22 0.97 2wbrA20 THR 1181 H 0.05 0.20 0.18 -0.55 8.28 8.17 2wbrA20 THR 1181 HA -0.10 0.18 1.04 -0.75 4.39 4.76 2wbrA20 THR 1181 HB 0.18 -0.02 0.12 -0.04 4.32 4.56 2wbrA20 THR 1181 HG23 -0.46 0.01 -0.13 -0.04 1.22 0.60 2wbrA20 ILE 1182 H -0.20 0.72 0.34 -0.55 8.25 8.55 2wbrA20 ILE 1182 HA 0.04 0.24 1.00 -0.75 4.18 4.71 2wbrA20 ILE 1182 HB -0.08 0.09 0.17 -0.04 1.89 2.03 2wbrA20 ILE 1182 HG12 0.02 0.03 -0.15 -0.04 1.49 1.36 2wbrA20 ILE 1182 HG13 -0.02 -0.11 -0.32 -0.04 1.21 0.72 2wbrA20 ILE 1182 HG23 0.00 -0.00 -0.08 -0.04 0.93 0.82 2wbrA20 ILE 1182 HD13 -0.00 -0.02 -0.11 -0.04 0.88 0.71 2wbrA20 PHE 1183 H 0.23 0.50 0.30 -0.55 8.34 8.82 2wbrA20 PHE 1183 HA 0.00 -0.04 1.02 -0.75 4.62 4.84 2wbrA20 PHE 1183 HB2 0.01 0.06 0.03 -0.04 3.15 3.21 2wbrA20 PHE 1183 HB3 0.00 -0.02 0.01 -0.04 3.06 3.01 2wbrA20 PHE 1183 HD2 0.01 0.07 -0.04 -0.04 7.28 7.28 2wbrA20 PHE 1183 HE2 0.01 0.01 -0.05 -0.04 7.38 7.31 2wbrA20 PHE 1183 HZ 0.01 -0.01 -0.05 -0.04 7.32 7.22 2wbrA20 ALA 1184 H 0.13 0.13 0.23 -0.55 8.40 8.35 2wbrA20 ALA 1184 HA 0.05 0.22 0.97 -0.75 4.34 4.83 2wbrA20 ALA 1184 HB3 -0.01 0.04 -0.16 -0.04 1.41 1.24 2wbrA20 GLU 1185 H 0.03 0.66 0.37 -0.55 8.60 9.12 2wbrA20 GLU 1185 HA 0.02 0.13 0.66 -0.75 4.29 4.35 2wbrA20 GLU 1185 HB2 0.02 -0.05 0.03 -0.04 2.09 2.05 2wbrA20 GLU 1185 HB3 0.04 0.07 -0.20 -0.04 1.99 1.86 2wbrA20 GLU 1185 HG2 0.04 0.06 -0.05 -0.04 2.34 2.35 2wbrA20 GLU 1185 HG3 0.02 -0.02 -0.22 -0.04 2.34 2.08 2wbrA20 SER 1186 H 0.02 0.14 0.09 -0.55 8.46 8.16 2wbrA20 SER 1186 HA 0.05 0.22 0.92 -0.75 4.49 4.93 2wbrA20 SER 1186 HB2 0.05 0.02 0.15 -0.04 3.95 4.13 2wbrA20 SER 1186 HB3 0.02 0.03 0.07 -0.04 3.93 4.01 2wbrA20 PRO 1187 HA -0.02 0.02 0.32 -0.51 4.44 4.25 2wbrA20 PRO 1187 HB2 -0.09 0.02 -0.15 -0.04 2.28 2.02 2wbrA20 PRO 1187 HB3 -0.03 0.04 -0.00 -0.04 2.02 1.98 2wbrA20 PRO 1187 HG2 -0.00 0.01 -0.12 -0.04 2.03 1.88 2wbrA20 PRO 1187 HG3 0.02 0.06 -0.06 -0.04 2.03 2.01 2wbrA20 PRO 1187 HD2 0.08 0.10 0.14 -0.04 3.68 3.96 2wbrA20 PRO 1187 HD3 0.03 0.19 -0.13 -0.04 3.65 3.70 2wbrA20 SER 1188 H -0.06 0.08 0.16 -0.55 8.46 8.10 2wbrA20 SER 1188 HA -0.05 0.18 0.48 -0.75 4.49 4.35 2wbrA20 SER 1188 HB2 -0.07 -0.19 0.14 -0.04 3.95 3.78 2wbrA20 SER 1188 HB3 -0.05 0.00 0.17 -0.04 3.93 4.01 2wbrA20 GLU 1189 H -0.08 0.21 0.19 -0.55 8.60 8.38 2wbrA20 GLU 1189 HA -0.44 0.14 0.43 -0.75 4.29 3.67 2wbrA20 GLU 1189 HB2 -0.05 0.06 0.17 -0.04 2.09 2.23 2wbrA20 GLU 1189 HB3 -0.06 -0.04 0.12 -0.04 1.99 1.97 2wbrA20 GLU 1189 HG2 0.00 0.04 -0.00 -0.04 2.34 2.34 2wbrA20 GLU 1189 HG3 -0.11 -0.00 -0.12 -0.04 2.34 2.06 2wbrA20 ASN 1190 H -0.09 0.08 -0.14 -0.55 8.53 7.83 2wbrA20 ASN 1190 HA -0.09 0.13 0.51 -0.75 4.76 4.54 2wbrA20 ASN 1190 HB2 -0.05 0.02 0.10 -0.04 2.88 2.90 2wbrA20 ASN 1190 HB3 -0.07 -0.04 0.02 -0.04 2.79 2.66 2wbrA20 ASN 1190 HD21 -0.04 -0.01 -0.03 -0.04 7.03 6.90 2wbrA20 ASN 1190 HD22 -0.04 0.04 -0.03 -0.04 7.74 7.67 2wbrA20 GLU 1191 H -0.12 -0.03 -0.38 -0.55 8.60 7.52 2wbrA20 GLU 1191 HA -0.10 0.08 0.39 -0.75 4.29 3.91 2wbrA20 GLU 1191 HB2 -0.11 0.10 0.13 -0.04 2.09 2.16 2wbrA20 GLU 1191 HB3 -0.09 0.06 -0.00 -0.04 1.99 1.92 2wbrA20 GLU 1191 HG2 -0.06 0.09 0.02 -0.04 2.34 2.35 2wbrA20 GLU 1191 HG3 -0.07 -0.08 0.04 -0.04 2.34 2.20 2wbrA20 VAL 1192 H -0.29 0.57 -0.28 -0.55 8.24 7.69 2wbrA20 VAL 1192 HA -0.32 0.03 0.34 -0.75 4.13 3.42 2wbrA20 VAL 1192 HB -0.73 0.14 0.13 -0.04 2.12 1.61 2wbrA20 VAL 1192 HG13 -1.95 -0.01 -0.12 -0.04 0.97 -1.15 2wbrA20 VAL 1192 HG23 -0.74 -0.02 -0.18 -0.04 0.95 -0.03 2wbrA20 GLN 1193 H -0.25 0.42 -0.26 -0.55 8.47 7.83 2wbrA20 GLN 1193 HA -0.14 0.01 0.36 -0.75 4.36 3.84 2wbrA20 GLN 1193 HB2 -0.12 0.02 0.13 -0.04 2.15 2.14 2wbrA20 GLN 1193 HB3 -0.11 0.13 0.13 -0.04 2.02 2.13 2wbrA20 GLN 1193 HG2 -0.07 0.02 -0.16 -0.04 2.40 2.14 2wbrA20 GLN 1193 HG3 -0.06 -0.02 0.02 -0.04 2.39 2.29 2wbrA20 GLN 1193 HE21 -0.03 0.01 -0.04 -0.04 6.97 6.86 2wbrA20 GLN 1193 HE22 -0.03 -0.02 -0.03 -0.04 7.69 7.58 2wbrA20 SER 1194 H -0.13 0.34 -0.28 -0.55 8.46 7.85 2wbrA20 SER 1194 HA -0.09 0.01 0.35 -0.75 4.49 4.00 2wbrA20 SER 1194 HB2 -0.07 -0.03 0.05 -0.04 3.95 3.86 2wbrA20 SER 1194 HB3 -0.08 -0.01 0.11 -0.04 3.93 3.91 2wbrA20 ILE 1195 H -0.13 0.34 -0.31 -0.55 8.25 7.60 2wbrA20 ILE 1195 HA -0.12 0.01 0.40 -0.75 4.18 3.72 2wbrA20 ILE 1195 HB -0.09 0.14 0.14 -0.04 1.89 2.03 2wbrA20 ILE 1195 HG12 -0.05 -0.06 -0.03 -0.04 1.49 1.32 2wbrA20 ILE 1195 HG13 -0.09 0.21 0.07 -0.04 1.21 1.36 2wbrA20 ILE 1195 HG23 0.00 -0.03 -0.13 -0.04 0.93 0.73 2wbrA20 ILE 1195 HD13 -0.04 -0.05 -0.10 -0.04 0.88 0.64 2wbrA20 MET 1196 H -0.14 0.42 -0.15 -0.55 8.47 8.05 2wbrA20 MET 1196 HA -0.14 -0.05 0.30 -0.75 4.52 3.89 2wbrA20 MET 1196 HB2 -0.10 0.14 0.14 -0.04 2.15 2.29 2wbrA20 MET 1196 HB3 -0.05 -0.08 0.01 -0.04 2.03 1.86 2wbrA20 MET 1196 HG2 0.05 -0.06 -0.01 -0.04 2.63 2.57 2wbrA20 MET 1196 HG3 -0.08 0.28 0.05 -0.04 2.56 2.77 2wbrA20 MET 1196 HE3 0.12 -0.01 -0.04 -0.04 2.10 2.13 2wbrA20 GLN 1197 H -0.19 0.39 -0.40 -0.55 8.47 7.73 2wbrA20 GLN 1197 HA -0.18 -0.00 0.67 -0.75 4.36 4.09 2wbrA20 GLN 1197 HB2 -0.09 -0.05 0.02 -0.04 2.15 1.99 2wbrA20 GLN 1197 HB3 -0.11 0.05 0.12 -0.04 2.02 2.04 2wbrA20 GLN 1197 HG2 -0.05 0.00 -0.21 -0.04 2.40 2.10 2wbrA20 GLN 1197 HG3 -0.05 -0.03 0.01 -0.04 2.39 2.28 2wbrA20 GLN 1197 HE21 -0.02 0.02 -0.04 -0.04 6.97 6.89 2wbrA20 GLN 1197 HE22 -0.02 -0.04 -0.04 -0.04 7.69 7.54 2wbrA20 HIS 1198 H -0.09 0.12 0.07 -0.55 8.41 7.96 2wbrA20 HIS 1198 HA -0.06 0.26 0.53 -0.75 4.63 4.60 2wbrA20 HIS 1198 HB2 -0.03 -0.04 0.10 -0.04 3.26 3.25 2wbrA20 HIS 1198 HB3 -0.05 -0.03 0.06 -0.04 3.20 3.14 2wbrA20 HIS 1198 HD2 -0.02 -0.05 0.05 -0.04 6.97 6.90 2wbrA20 HIS 1198 HE1 -0.33 -0.06 -0.05 -0.04 7.75 7.26