============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 2 0.900 5.773 59.314 8.057 -99.200 -91.000 TYR 48 0.840 13.437 47.424 28.850 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1re3A1 GLN 131 HA 0.02 0.03 0.27 -0.75 4.36 3.92 1re3A1 GLN 131 HB2 -0.00 0.03 0.03 -0.04 2.15 2.16 1re3A1 GLN 131 HB3 0.01 0.06 0.08 -0.04 2.02 2.12 1re3A1 GLN 131 HG2 -0.01 0.02 -0.10 -0.04 2.40 2.27 1re3A1 GLN 131 HG3 -0.02 0.07 0.01 -0.04 2.39 2.41 1re3A1 GLN 131 HE21 0.02 0.05 0.04 -0.04 6.97 7.04 1re3A1 GLN 131 HE22 0.01 0.06 0.05 -0.04 7.69 7.77 1re3A1 HIS 132 H 0.12 0.29 0.13 -0.55 8.41 8.40 1re3A1 HIS 132 HA 0.00 0.15 0.75 -0.75 4.63 4.78 1re3A1 HIS 132 HB2 0.00 0.02 0.11 -0.04 3.26 3.36 1re3A1 HIS 132 HB3 0.00 0.04 0.08 -0.04 3.20 3.27 1re3A1 HIS 132 HD2 0.00 -0.02 0.12 -0.04 6.97 7.02 1re3A1 HIS 132 HE1 0.00 0.02 0.03 -0.04 7.75 7.75 1re3A1 ILE 133 H 0.07 0.18 -0.24 -0.55 8.25 7.71 1re3A1 ILE 133 HA -0.00 0.15 0.84 -0.75 4.18 4.41 1re3A1 ILE 133 HB 0.00 0.04 0.12 -0.04 1.89 2.01 1re3A1 ILE 133 HG12 0.03 0.01 -0.02 -0.04 1.49 1.46 1re3A1 ILE 133 HG13 0.02 0.05 -0.34 -0.04 1.21 0.90 1re3A1 ILE 133 HG23 0.01 0.00 -0.17 -0.04 0.93 0.74 1re3A1 ILE 133 HD13 0.01 0.02 -0.02 -0.04 0.88 0.85 1re3A1 GLN 134 H 0.04 0.13 -0.13 -0.55 8.47 7.96 1re3A1 GLN 134 HA 0.02 0.22 0.60 -0.75 4.36 4.45 1re3A1 GLN 134 HB2 0.02 0.06 0.07 -0.04 2.15 2.25 1re3A1 GLN 134 HB3 0.02 0.07 0.10 -0.04 2.02 2.17 1re3A1 GLN 134 HG2 0.04 0.13 0.12 -0.04 2.40 2.65 1re3A1 GLN 134 HG3 0.03 -0.02 -0.04 -0.04 2.39 2.31 1re3A1 GLN 134 HE21 0.01 -0.02 0.06 -0.04 6.97 6.98 1re3A1 GLN 134 HE22 0.02 0.03 0.10 -0.04 7.69 7.80 1re3A1 LEU 135 H 0.04 0.08 -0.03 -0.55 8.37 7.91 1re3A1 LEU 135 HA 0.01 0.22 0.74 -0.75 4.35 4.57 1re3A1 LEU 135 HB2 0.03 0.05 0.06 -0.04 1.64 1.74 1re3A1 LEU 135 HB3 0.04 0.04 -0.03 -0.04 1.64 1.64 1re3A1 LEU 135 HG 0.02 0.04 -0.00 -0.04 1.64 1.66 1re3A1 LEU 135 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 1re3A1 LEU 135 HD23 0.01 0.02 0.02 -0.04 0.89 0.90 1re3A1 LEU 136 H 0.02 0.01 -0.24 -0.55 8.37 7.61 1re3A1 LEU 136 HA -0.02 0.09 0.38 -0.75 4.35 4.06 1re3A1 LEU 136 HB2 -0.06 0.13 0.11 -0.04 1.64 1.79 1re3A1 LEU 136 HB3 -0.03 -0.07 0.13 -0.04 1.64 1.63 1re3A1 LEU 136 HG -0.11 0.10 0.10 -0.04 1.64 1.68 1re3A1 LEU 136 HD13 -0.03 -0.01 -0.20 -0.04 0.93 0.64 1re3A1 LEU 136 HD23 -0.06 -0.02 0.09 -0.04 0.89 0.86 1re3A1 GLN 137 H 0.00 0.20 -0.61 -0.55 8.47 7.52 1re3A1 GLN 137 HA -0.00 0.07 0.57 -0.75 4.36 4.25 1re3A1 GLN 137 HB2 0.00 0.00 0.03 -0.04 2.15 2.14 1re3A1 GLN 137 HB3 -0.00 0.08 0.08 -0.04 2.02 2.14 1re3A1 GLN 137 HG2 0.01 0.03 -0.05 -0.04 2.40 2.35 1re3A1 GLN 137 HG3 0.01 -0.03 -0.20 -0.04 2.39 2.13 1re3A1 GLN 137 HE21 0.01 0.03 0.10 -0.04 6.97 7.07 1re3A1 GLN 137 HE22 0.01 -0.06 -0.00 -0.04 7.69 7.60 1re3A1 LYS 138 H 0.01 0.13 -0.47 -0.55 8.42 7.53 1re3A1 LYS 138 HA 0.01 0.07 0.39 -0.75 4.32 4.03 1re3A1 LYS 138 HB2 0.01 0.12 0.20 -0.04 1.87 2.15 1re3A1 LYS 138 HB3 0.01 0.18 0.14 -0.04 1.79 2.07 1re3A1 LYS 138 HG2 0.01 -0.05 0.02 -0.04 1.46 1.40 1re3A1 LYS 138 HG3 0.01 0.00 0.10 -0.04 1.46 1.52 1re3A1 LYS 138 HD2 0.01 0.03 0.05 -0.04 1.69 1.74 1re3A1 LYS 138 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 1re3A1 LYS 138 HE2 0.01 -0.00 0.01 -0.04 2.99 2.96 1re3A1 LYS 138 HE3 0.01 -0.02 0.01 -0.04 2.99 2.94 1re3A1 ASN 139 H 0.00 0.22 -0.66 -0.55 8.53 7.54 1re3A1 ASN 139 HA 0.00 0.10 0.62 -0.75 4.76 4.73 1re3A1 ASN 139 HB2 -0.00 0.17 0.12 -0.04 2.88 3.12 1re3A1 ASN 139 HB3 0.00 -0.04 -0.00 -0.04 2.79 2.71 1re3A1 ASN 139 HD21 0.01 0.00 -0.06 -0.04 7.03 6.94 1re3A1 ASN 139 HD22 0.00 -0.03 -0.04 -0.04 7.74 7.63 1re3A1 VAL 140 H -0.00 0.37 0.01 -0.55 8.24 8.07 1re3A1 VAL 140 HA 0.01 0.01 0.38 -0.75 4.13 3.77 1re3A1 VAL 140 HB 0.00 -0.02 0.05 -0.04 2.12 2.11 1re3A1 VAL 140 HG13 -0.01 0.05 0.10 -0.04 0.97 1.07 1re3A1 VAL 140 HG23 0.00 0.02 0.03 -0.04 0.95 0.96 1re3A1 ARG 141 H 0.01 0.35 -0.58 -0.55 8.46 7.69 1re3A1 ARG 141 HA 0.02 0.04 0.40 -0.75 4.34 4.04 1re3A1 ARG 141 HB2 0.01 0.02 0.05 -0.04 1.90 1.94 1re3A1 ARG 141 HB3 0.01 0.12 0.04 -0.04 1.80 1.92 1re3A1 ARG 141 HG2 0.01 0.02 -0.25 -0.04 1.67 1.41 1re3A1 ARG 141 HG3 0.01 -0.08 -0.13 -0.04 1.67 1.44 1re3A1 ARG 141 HD2 0.01 0.03 0.04 -0.04 3.22 3.26 1re3A1 ARG 141 HD3 0.01 -0.03 -0.02 -0.04 3.22 3.13 1re3A1 ALA 142 H 0.01 0.33 -0.19 -0.55 8.40 8.00 1re3A1 ALA 142 HA 0.01 0.03 0.52 -0.75 4.34 4.15 1re3A1 ALA 142 HB3 0.01 0.04 0.15 -0.04 1.41 1.56 1re3A1 GLN 143 H 0.01 0.60 -0.08 -0.55 8.47 8.45 1re3A1 GLN 143 HA 0.02 0.01 0.45 -0.75 4.36 4.09 1re3A1 GLN 143 HB2 0.01 0.05 0.05 -0.04 2.15 2.22 1re3A1 GLN 143 HB3 0.02 0.07 0.03 -0.04 2.02 2.10 1re3A1 GLN 143 HG2 0.03 -0.04 0.06 -0.04 2.40 2.41 1re3A1 GLN 143 HG3 0.02 -0.03 0.08 -0.04 2.39 2.42 1re3A1 GLN 143 HE21 0.01 0.01 -0.01 -0.04 6.97 6.93 1re3A1 GLN 143 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 1re3A1 LEU 144 H 0.04 0.42 -0.51 -0.55 8.37 7.76 1re3A1 LEU 144 HA 0.13 0.05 0.59 -0.75 4.35 4.37 1re3A1 LEU 144 HB2 0.05 0.24 0.17 -0.04 1.64 2.07 1re3A1 LEU 144 HB3 0.11 -0.08 0.02 -0.04 1.64 1.65 1re3A1 LEU 144 HG 0.04 0.23 0.04 -0.04 1.64 1.90 1re3A1 LEU 144 HD13 0.03 -0.02 -0.09 -0.04 0.93 0.81 1re3A1 LEU 144 HD23 0.06 -0.03 0.01 -0.04 0.89 0.89 1re3A1 VAL 145 H 0.03 0.35 -0.12 -0.55 8.24 7.94 1re3A1 VAL 145 HA -0.01 0.04 0.46 -0.75 4.13 3.86 1re3A1 VAL 145 HB 0.00 0.15 0.19 -0.04 2.12 2.43 1re3A1 VAL 145 HG13 -0.01 -0.02 -0.04 -0.04 0.97 0.86 1re3A1 VAL 145 HG23 0.01 0.07 0.10 -0.04 0.95 1.09 1re3A1 ASP 146 H 0.01 0.50 -0.07 -0.55 8.40 8.29 1re3A1 ASP 146 HA -0.01 0.05 0.44 -0.75 4.63 4.35 1re3A1 ASP 146 HB2 0.01 0.06 0.15 -0.04 2.71 2.90 1re3A1 ASP 146 HB3 0.00 -0.01 -0.04 -0.04 2.70 2.61 1re3A1 MET 147 H 0.04 0.45 -0.27 -0.55 8.47 8.14 1re3A1 MET 147 HA 0.02 0.01 0.43 -0.75 4.52 4.23 1re3A1 MET 147 HB2 0.24 0.13 0.19 -0.04 2.15 2.66 1re3A1 MET 147 HB3 0.32 -0.07 0.01 -0.04 2.03 2.26 1re3A1 MET 147 HG2 0.07 0.22 0.15 -0.04 2.63 3.04 1re3A1 MET 147 HG3 0.12 -0.02 0.05 -0.04 2.56 2.67 1re3A1 MET 147 HE3 0.11 -0.01 0.01 -0.04 2.10 2.17 1re3A1 LYS 148 H -0.12 0.51 -0.28 -0.55 8.42 7.98 1re3A1 LYS 148 HA -0.83 -0.04 0.42 -0.75 4.32 3.12 1re3A1 LYS 148 HB2 -0.20 0.20 0.19 -0.04 1.87 2.02 1re3A1 LYS 148 HB3 -0.14 0.13 0.15 -0.04 1.79 1.89 1re3A1 LYS 148 HG2 -0.18 -0.03 -0.04 -0.04 1.46 1.17 1re3A1 LYS 148 HG3 -0.38 -0.09 0.07 -0.04 1.46 1.02 1re3A1 LYS 148 HD2 -0.03 0.02 -0.02 -0.04 1.69 1.62 1re3A1 LYS 148 HD3 -0.05 0.03 -0.00 -0.04 1.68 1.61 1re3A1 LYS 148 HE2 -0.04 -0.00 -0.01 -0.04 2.99 2.89 1re3A1 LYS 148 HE3 -0.03 -0.04 0.01 -0.04 2.99 2.90 1re3A1 ARG 149 H -0.10 0.54 -0.17 -0.55 8.46 8.18 1re3A1 ARG 149 HA -0.08 0.01 0.48 -0.75 4.34 4.00 1re3A1 ARG 149 HB2 -0.04 0.12 0.20 -0.04 1.90 2.14 1re3A1 ARG 149 HB3 -0.04 -0.05 0.02 -0.04 1.80 1.69 1re3A1 ARG 149 HG2 -0.04 -0.05 0.04 -0.04 1.67 1.58 1re3A1 ARG 149 HG3 -0.05 0.10 0.09 -0.04 1.67 1.76 1re3A1 ARG 149 HD2 -0.02 0.01 -0.05 -0.04 3.22 3.11 1re3A1 ARG 149 HD3 -0.02 -0.02 0.00 -0.04 3.22 3.13 1re3A1 LEU 150 H -0.06 0.73 -0.02 -0.55 8.37 8.48 1re3A1 LEU 150 HA -0.03 0.01 0.46 -0.75 4.35 4.04 1re3A1 LEU 150 HB2 -0.01 0.07 0.12 -0.04 1.64 1.77 1re3A1 LEU 150 HB3 -0.01 0.05 0.15 -0.04 1.64 1.78 1re3A1 LEU 150 HG -0.00 -0.02 -0.12 -0.04 1.64 1.46 1re3A1 LEU 150 HD13 -0.01 -0.02 0.04 -0.04 0.93 0.91 1re3A1 LEU 150 HD23 0.01 -0.00 -0.03 -0.04 0.89 0.83 1re3A1 GLU 151 H -0.10 0.80 -0.12 -0.55 8.60 8.63 1re3A1 GLU 151 HA -0.01 -0.00 0.39 -0.75 4.29 3.91 1re3A1 GLU 151 HB2 -0.11 0.13 0.14 -0.04 2.09 2.20 1re3A1 GLU 151 HB3 -0.23 0.12 0.15 -0.04 1.99 1.99 1re3A1 GLU 151 HG2 0.01 -0.07 -0.07 -0.04 2.34 2.17 1re3A1 GLU 151 HG3 -0.01 -0.06 -0.08 -0.04 2.34 2.15 1re3A1 VAL 152 H -0.10 0.49 -0.21 -0.55 8.24 7.87 1re3A1 VAL 152 HA -0.04 -0.01 0.49 -0.75 4.13 3.82 1re3A1 VAL 152 HB -0.07 0.13 0.22 -0.04 2.12 2.36 1re3A1 VAL 152 HG13 -0.03 -0.01 -0.13 -0.04 0.97 0.75 1re3A1 VAL 152 HG23 -0.07 0.00 0.06 -0.04 0.95 0.89 1re3A1 ASP 153 H -0.04 0.82 0.04 -0.55 8.40 8.67 1re3A1 ASP 153 HA -0.02 0.00 0.45 -0.75 4.63 4.31 1re3A1 ASP 153 HB2 -0.02 0.10 0.15 -0.04 2.71 2.89 1re3A1 ASP 153 HB3 -0.02 0.04 0.17 -0.04 2.70 2.85 1re3A1 ILE 154 H -0.02 0.69 -0.18 -0.55 8.25 8.19 1re3A1 ILE 154 HA -0.01 0.01 0.50 -0.75 4.18 3.93 1re3A1 ILE 154 HB -0.00 0.14 0.14 -0.04 1.89 2.12 1re3A1 ILE 154 HG12 -0.00 -0.05 0.02 -0.04 1.49 1.42 1re3A1 ILE 154 HG13 -0.01 0.10 0.07 -0.04 1.21 1.33 1re3A1 ILE 154 HG23 0.00 -0.02 -0.10 -0.04 0.93 0.77 1re3A1 ILE 154 HD13 0.00 -0.02 -0.03 -0.04 0.88 0.79 1re3A1 ASP 155 H -0.01 0.41 -0.23 -0.55 8.40 8.01 1re3A1 ASP 155 HA -0.00 -0.00 0.45 -0.75 4.63 4.32 1re3A1 ASP 155 HB2 -0.01 0.11 0.19 -0.04 2.71 2.97 1re3A1 ASP 155 HB3 -0.01 0.13 0.19 -0.04 2.70 2.96 1re3A1 ILE 156 H -0.01 0.47 -0.24 -0.55 8.25 7.92 1re3A1 ILE 156 HA -0.01 0.05 0.52 -0.75 4.18 3.98 1re3A1 ILE 156 HB -0.01 0.13 0.18 -0.04 1.89 2.15 1re3A1 ILE 156 HG12 -0.01 -0.04 0.02 -0.04 1.49 1.42 1re3A1 ILE 156 HG13 -0.01 0.14 0.07 -0.04 1.21 1.36 1re3A1 ILE 156 HG23 -0.01 -0.01 -0.11 -0.04 0.93 0.76 1re3A1 ILE 156 HD13 -0.01 -0.02 -0.02 -0.04 0.88 0.78 1re3A1 LYS 157 H -0.01 0.57 0.02 -0.55 8.42 8.45 1re3A1 LYS 157 HA -0.00 0.04 0.42 -0.75 4.32 4.02 1re3A1 LYS 157 HB2 -0.00 0.02 0.12 -0.04 1.87 1.97 1re3A1 LYS 157 HB3 -0.00 -0.03 0.03 -0.04 1.79 1.75 1re3A1 LYS 157 HG2 -0.01 0.55 0.21 -0.04 1.46 2.17 1re3A1 LYS 157 HG3 -0.01 -0.07 -0.02 -0.04 1.46 1.32 1re3A1 LYS 157 HD2 -0.00 -0.02 0.01 -0.04 1.69 1.64 1re3A1 LYS 157 HD3 -0.01 -0.03 -0.00 -0.04 1.68 1.60 1re3A1 LYS 157 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.93 1re3A1 LYS 157 HE3 -0.01 0.01 0.02 -0.04 2.99 2.97 1re3A1 ILE 158 H -0.00 0.64 -0.13 -0.55 8.25 8.21 1re3A1 ILE 158 HA -0.00 0.02 0.45 -0.75 4.18 3.89 1re3A1 ILE 158 HB 0.00 0.12 0.16 -0.04 1.89 2.13 1re3A1 ILE 158 HG12 0.00 -0.05 0.04 -0.04 1.49 1.44 1re3A1 ILE 158 HG13 0.00 0.10 0.10 -0.04 1.21 1.37 1re3A1 ILE 158 HG23 0.00 -0.02 -0.08 -0.04 0.93 0.79 1re3A1 ILE 158 HD13 0.00 -0.02 -0.02 -0.04 0.88 0.80 1re3A1 ARG 159 H -0.00 0.40 -0.28 -0.55 8.46 8.03 1re3A1 ARG 159 HA -0.00 0.01 0.46 -0.75 4.34 4.05 1re3A1 ARG 159 HB2 -0.00 0.13 0.22 -0.04 1.90 2.20 1re3A1 ARG 159 HB3 -0.00 0.12 0.20 -0.04 1.80 2.07 1re3A1 ARG 159 HG2 -0.00 -0.01 -0.07 -0.04 1.67 1.54 1re3A1 ARG 159 HG3 -0.00 -0.05 0.10 -0.04 1.67 1.68 1re3A1 ARG 159 HD2 -0.00 0.00 0.02 -0.04 3.22 3.20 1re3A1 ARG 159 HD3 -0.00 -0.03 0.01 -0.04 3.22 3.16 1re3A1 SER 160 H -0.00 0.50 -0.26 -0.55 8.46 8.15 1re3A1 SER 160 HA -0.00 0.03 0.43 -0.75 4.49 4.19 1re3A1 SER 160 HB2 -0.00 -0.06 0.15 -0.04 3.95 4.00 1re3A1 SER 160 HB3 -0.00 0.01 0.11 -0.04 3.93 4.01 1re3A1 CYS 161 H -0.00 0.47 -0.73 -0.55 8.50 7.68 1re3A1 CYS 161 HA -0.00 0.09 0.70 -0.75 4.58 4.62 1re3A1 CYS 161 HB2 -0.00 0.27 0.17 -0.04 2.97 3.36 1re3A1 CYS 161 HB3 -0.00 -0.11 0.11 -0.04 2.97 2.93 1re3A1 ARG 162 H -0.00 0.52 -0.10 -0.55 8.46 8.33 1re3A1 ARG 162 HA 0.00 0.01 0.30 -0.75 4.34 3.90 1re3A1 ARG 162 HB2 -0.00 0.12 0.24 -0.04 1.90 2.22 1re3A1 ARG 162 HB3 -0.00 0.00 0.05 -0.04 1.80 1.81 1re3A1 ARG 162 HG2 -0.00 0.02 0.01 -0.04 1.67 1.66 1re3A1 ARG 162 HG3 0.00 -0.08 0.05 -0.04 1.67 1.59 1re3A1 ARG 162 HD2 -0.00 0.01 0.04 -0.04 3.22 3.23 1re3A1 ARG 162 HD3 -0.00 -0.00 -0.02 -0.04 3.22 3.16 1re3A1 GLY 163 H -0.00 0.14 -0.57 -0.55 8.43 7.45 1re3A1 GLY 163 HA2 -0.00 0.17 0.64 -0.51 4.01 4.31 1re3A1 GLY 163 HA3 -0.00 -0.04 0.24 -0.51 4.01 3.71 1re3A1 SER 164 H -0.00 0.45 -0.34 -0.55 8.46 8.03 1re3A1 SER 164 HA -0.00 0.19 1.02 -0.75 4.49 4.94 1re3A1 SER 164 HB2 -0.00 -0.02 0.16 -0.04 3.95 4.05 1re3A1 SER 164 HB3 -0.00 -0.07 0.01 -0.04 3.93 3.83 1re3A1 CYS 165 H -0.00 0.54 0.18 -0.55 8.50 8.67 1re3A1 CYS 165 HA 0.00 0.14 0.83 -0.75 4.58 4.80 1re3A1 CYS 165 HB2 0.00 0.15 0.02 -0.04 2.97 3.10 1re3A1 CYS 165 HB3 0.00 -0.13 0.14 -0.04 2.97 2.94 1re3A1 SER 166 H 0.00 0.05 0.15 -0.55 8.46 8.11 1re3A1 SER 166 HA 0.00 0.08 0.38 -0.75 4.49 4.19 1re3A1 SER 166 HB2 0.00 0.01 0.03 -0.04 3.95 3.95 1re3A1 SER 166 HB3 0.00 0.00 0.15 -0.04 3.93 4.04 1re3A1 ARG 167 H 0.00 0.06 0.03 -0.55 8.46 8.00 1re3A1 ARG 167 HA 0.00 0.27 0.92 -0.75 4.34 4.78 1re3A1 ARG 167 HB2 0.00 0.01 0.11 -0.04 1.90 1.98 1re3A1 ARG 167 HB3 0.00 0.01 -0.07 -0.04 1.80 1.70 1re3A1 ARG 167 HG2 0.00 -0.08 -0.01 -0.04 1.67 1.55 1re3A1 ARG 167 HG3 0.00 0.01 -0.27 -0.04 1.67 1.37 1re3A1 ARG 167 HD2 0.00 -0.01 -0.04 -0.04 3.22 3.13 1re3A1 ARG 167 HD3 0.00 -0.02 -0.06 -0.04 3.22 3.10 1re3A1 ALA 168 H 0.00 0.18 0.14 -0.55 8.40 8.18 1re3A1 ALA 168 HA 0.00 0.18 0.92 -0.75 4.34 4.69 1re3A1 ALA 168 HB3 0.00 0.03 -0.03 -0.04 1.41 1.38 1re3A1 LEU 169 H 0.00 0.18 0.07 -0.55 8.37 8.08 1re3A1 LEU 169 HA 0.00 0.08 0.56 -0.75 4.35 4.24 1re3A1 LEU 169 HB2 0.00 0.01 0.04 -0.04 1.64 1.65 1re3A1 LEU 169 HB3 0.00 -0.01 0.14 -0.04 1.64 1.73 1re3A1 LEU 169 HG 0.00 -0.04 -0.36 -0.04 1.64 1.20 1re3A1 LEU 169 HD13 0.00 0.01 -0.09 -0.04 0.93 0.81 1re3A1 LEU 169 HD23 0.00 -0.01 -0.05 -0.04 0.89 0.80 1re3A1 ALA 170 H 0.00 0.19 0.20 -0.55 8.40 8.25 1re3A1 ALA 170 HA 0.00 0.07 0.57 -0.75 4.34 4.22 1re3A1 ALA 170 HB3 0.00 0.01 0.13 -0.04 1.41 1.51 1re3A1 ARG 171 H 0.00 0.20 0.22 -0.55 8.46 8.33 1re3A1 ARG 171 HA 0.01 0.20 0.80 -0.75 4.34 4.59 1re3A1 ARG 171 HB2 0.01 -0.13 0.11 -0.04 1.90 1.85 1re3A1 ARG 171 HB3 0.01 0.04 -0.16 -0.04 1.80 1.66 1re3A1 ARG 171 HG2 0.00 0.11 0.03 -0.04 1.67 1.77 1re3A1 ARG 171 HG3 0.01 -0.07 -0.14 -0.04 1.67 1.42 1re3A1 ARG 171 HD2 0.01 0.02 -0.07 -0.04 3.22 3.13 1re3A1 ARG 171 HD3 0.00 0.02 -0.04 -0.04 3.22 3.17 1re3A1 GLU 172 H 0.01 0.22 0.06 -0.55 8.60 8.35 1re3A1 GLU 172 HA 0.01 0.09 0.60 -0.75 4.29 4.23 1re3A1 GLU 172 HB2 0.01 0.13 -0.27 -0.04 2.09 1.91 1re3A1 GLU 172 HB3 0.01 -0.04 0.03 -0.04 1.99 1.95 1re3A1 GLU 172 HG2 0.01 -0.01 -0.07 -0.04 2.34 2.23 1re3A1 GLU 172 HG3 0.01 -0.03 -0.24 -0.04 2.34 2.04 1re3A1 VAL 173 H 0.01 0.20 0.10 -0.55 8.24 8.01 1re3A1 VAL 173 HA 0.04 0.13 0.71 -0.75 4.13 4.26 1re3A1 VAL 173 HB 0.01 0.01 0.18 -0.04 2.12 2.28 1re3A1 VAL 173 HG13 0.01 -0.03 -0.21 -0.04 0.97 0.70 1re3A1 VAL 173 HG23 0.01 0.03 -0.02 -0.04 0.95 0.93 1re3A1 ASP 174 H 0.07 0.27 0.16 -0.55 8.40 8.35 1re3A1 ASP 174 HA 0.05 0.15 0.70 -0.75 4.63 4.77 1re3A1 ASP 174 HB2 0.03 0.13 0.09 -0.04 2.71 2.92 1re3A1 ASP 174 HB3 0.05 0.04 0.27 -0.04 2.70 3.02 1re3A1 LEU 175 H 0.06 0.47 0.04 -0.55 8.37 8.39 1re3A1 LEU 175 HA 0.27 0.08 0.48 -0.75 4.35 4.43 1re3A1 LEU 175 HB2 0.01 0.02 0.13 -0.04 1.64 1.76 1re3A1 LEU 175 HB3 -0.01 0.05 0.04 -0.04 1.64 1.68 1re3A1 LEU 175 HG 0.03 -0.01 -0.13 -0.04 1.64 1.49 1re3A1 LEU 175 HD13 -0.01 0.02 0.01 -0.04 0.93 0.90 1re3A1 LEU 175 HD23 0.02 -0.03 0.12 -0.04 0.89 0.97 1re3A1 LYS 176 H 0.06 0.07 -0.42 -0.55 8.42 7.58 1re3A1 LYS 176 HA 0.04 0.13 0.47 -0.75 4.32 4.21 1re3A1 LYS 176 HB2 0.03 0.04 0.07 -0.04 1.87 1.97 1re3A1 LYS 176 HB3 0.03 -0.02 0.05 -0.04 1.79 1.80 1re3A1 LYS 176 HG2 0.02 -0.04 -0.08 -0.04 1.46 1.32 1re3A1 LYS 176 HG3 0.02 0.04 0.01 -0.04 1.46 1.49 1re3A1 LYS 176 HD2 0.01 0.03 -0.02 -0.04 1.69 1.66 1re3A1 LYS 176 HD3 0.01 -0.01 -0.10 -0.04 1.68 1.54 1re3A1 LYS 176 HE2 0.00 -0.02 -0.06 -0.04 2.99 2.87 1re3A1 LYS 176 HE3 0.01 0.02 -0.02 -0.04 2.99 2.95 1re3A1 ASP 177 H 0.05 0.20 -0.14 -0.55 8.40 7.96 1re3A1 ASP 177 HA -0.02 0.07 0.37 -0.75 4.63 4.29 1re3A1 ASP 177 HB2 -0.04 -0.00 0.13 -0.04 2.71 2.76 1re3A1 ASP 177 HB3 -0.08 0.13 0.15 -0.04 2.70 2.87 1re3A1 TYR 178 H 0.18 0.15 -0.30 -0.55 8.29 7.77 1re3A1 TYR 178 HA -0.00 0.04 0.39 -0.75 4.56 4.23 1re3A1 TYR 178 HB2 -0.00 0.10 0.12 -0.04 3.06 3.25 1re3A1 TYR 178 HB3 -0.00 0.02 -0.01 -0.04 2.98 2.96 1re3A1 TYR 178 HD2 -0.00 0.03 0.05 -0.04 7.15 7.19 1re3A1 TYR 178 HE2 -0.00 -0.01 -0.05 -0.04 6.85 6.74 1re3A1 GLU 179 H 0.11 0.36 -0.29 -0.55 8.60 8.23 1re3A1 GLU 179 HA 0.06 -0.00 0.37 -0.75 4.29 3.96 1re3A1 GLU 179 HB2 0.04 0.20 0.24 -0.04 2.09 2.53 1re3A1 GLU 179 HB3 0.03 -0.03 0.01 -0.04 1.99 1.96 1re3A1 GLU 179 HG2 0.03 -0.04 0.06 -0.04 2.34 2.35 1re3A1 GLU 179 HG3 0.06 0.24 0.16 -0.04 2.34 2.76 1re3A1 ASP 180 H 0.02 0.44 -0.05 -0.55 8.40 8.26 1re3A1 ASP 180 HA 0.01 -0.00 0.35 -0.75 4.63 4.23 1re3A1 ASP 180 HB2 -0.02 0.11 0.13 -0.04 2.71 2.89 1re3A1 ASP 180 HB3 -0.01 -0.01 0.03 -0.04 2.70 2.66 1re3A1 GLN 181 H -0.01 0.47 -0.23 -0.55 8.47 8.15 1re3A1 GLN 181 HA -0.02 0.00 0.35 -0.75 4.36 3.94 1re3A1 GLN 181 HB2 -0.00 0.15 0.25 -0.04 2.15 2.51 1re3A1 GLN 181 HB3 -0.02 -0.04 0.02 -0.04 2.02 1.94 1re3A1 GLN 181 HG2 -0.10 0.29 0.06 -0.04 2.40 2.61 1re3A1 GLN 181 HG3 -0.18 -0.08 -0.03 -0.04 2.39 2.06 1re3A1 GLN 181 HE21 -0.06 -0.00 -0.02 -0.04 6.97 6.84 1re3A1 GLN 181 HE22 -0.12 -0.02 -0.03 -0.04 7.69 7.48 1re3A1 GLN 182 H 0.04 0.61 0.09 -0.55 8.47 8.66 1re3A1 GLN 182 HA 0.02 0.00 0.42 -0.75 4.36 4.06 1re3A1 GLN 182 HB2 0.03 -0.02 -0.00 -0.04 2.15 2.11 1re3A1 GLN 182 HB3 0.05 -0.04 0.10 -0.04 2.02 2.08 1re3A1 GLN 182 HG2 0.08 0.51 0.16 -0.04 2.40 3.10 1re3A1 GLN 182 HG3 0.04 0.06 0.15 -0.04 2.39 2.60 1re3A1 GLN 182 HE21 0.03 -0.03 -0.06 -0.04 6.97 6.86 1re3A1 GLN 182 HE22 0.06 -0.01 -0.07 -0.04 7.69 7.62 1re3A1 LYS 183 H 0.02 0.79 -0.06 -0.55 8.42 8.62 1re3A1 LYS 183 HA 0.01 0.01 0.49 -0.75 4.32 4.07 1re3A1 LYS 183 HB2 0.01 0.07 0.07 -0.04 1.87 1.98 1re3A1 LYS 183 HB3 0.01 -0.06 0.04 -0.04 1.79 1.74 1re3A1 LYS 183 HG2 0.01 -0.05 0.02 -0.04 1.46 1.40 1re3A1 LYS 183 HG3 0.02 0.19 0.09 -0.04 1.46 1.72 1re3A1 LYS 183 HD2 0.01 -0.02 -0.15 -0.04 1.69 1.48 1re3A1 LYS 183 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.60 1re3A1 LYS 183 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.95 1re3A1 LYS 183 HE3 0.02 -0.05 -0.02 -0.04 2.99 2.90 1re3A1 GLN 184 H 0.01 0.70 -0.15 -0.55 8.47 8.48 1re3A1 GLN 184 HA 0.00 -0.03 0.47 -0.75 4.36 4.05 1re3A1 GLN 184 HB2 -0.00 0.00 0.15 -0.04 2.15 2.25 1re3A1 GLN 184 HB3 -0.00 0.17 0.21 -0.04 2.02 2.35 1re3A1 GLN 184 HG2 -0.01 -0.02 -0.12 -0.04 2.40 2.22 1re3A1 GLN 184 HG3 -0.00 -0.05 0.06 -0.04 2.39 2.35 1re3A1 GLN 184 HE21 -0.02 -0.05 -0.05 -0.04 6.97 6.82 1re3A1 GLN 184 HE22 -0.01 0.01 -0.07 -0.04 7.69 7.58 1re3A1 LEU 185 H 0.01 0.39 -0.27 -0.55 8.37 7.94 1re3A1 LEU 185 HA 0.00 0.04 0.40 -0.75 4.35 4.04 1re3A1 LEU 185 HB2 0.01 0.03 0.05 -0.04 1.64 1.69 1re3A1 LEU 185 HB3 0.01 0.17 0.10 -0.04 1.64 1.88 1re3A1 LEU 185 HG 0.01 -0.03 -0.13 -0.04 1.64 1.44 1re3A1 LEU 185 HD13 0.00 -0.01 -0.00 -0.04 0.93 0.88 1re3A1 LEU 185 HD23 0.01 0.01 -0.09 -0.04 0.89 0.77 1re3A1 GLU 186 H 0.01 0.37 -0.36 -0.55 8.60 8.08 1re3A1 GLU 186 HA 0.00 0.04 0.53 -0.75 4.29 4.10 1re3A1 GLU 186 HB2 0.01 0.18 0.10 -0.04 2.09 2.34 1re3A1 GLU 186 HB3 0.00 -0.06 0.10 -0.04 1.99 1.99 1re3A1 GLU 186 HG2 0.01 0.30 0.18 -0.04 2.34 2.79 1re3A1 GLU 186 HG3 0.01 -0.05 0.06 -0.04 2.34 2.31 1re3A1 GLN 187 H 0.00 0.35 -0.38 -0.55 8.47 7.89 1re3A1 GLN 187 HA 0.00 0.07 0.53 -0.75 4.36 4.20 1re3A1 GLN 187 HB2 0.00 0.19 0.13 -0.04 2.15 2.42 1re3A1 GLN 187 HB3 0.00 -0.03 0.22 -0.04 2.02 2.16 1re3A1 GLN 187 HG2 0.00 -0.03 0.02 -0.04 2.40 2.35 1re3A1 GLN 187 HG3 0.00 0.13 0.07 -0.04 2.39 2.55 1re3A1 GLN 187 HE21 0.00 -0.03 0.01 -0.04 6.97 6.91 1re3A1 GLN 187 HE22 0.00 -0.00 0.01 -0.04 7.69 7.66 1re3A1 VAL 188 H 0.00 -0.03 -1.03 -0.55 8.24 6.63 1re3A1 VAL 188 HA 0.00 0.11 0.58 -0.75 4.13 4.07 1re3A1 VAL 188 HB 0.00 0.13 -0.03 -0.04 2.12 2.18 1re3A1 VAL 188 HG13 0.00 -0.02 0.10 -0.04 0.97 1.00 1re3A1 VAL 188 HG23 -0.00 0.01 -0.26 -0.04 0.95 0.66 1re3A1 ILE 189 H 0.00 0.19 0.02 -0.55 8.25 7.92 1re3A1 ILE 189 HA 0.00 0.17 0.82 -0.75 4.18 4.41 1re3A1 ILE 189 HB 0.00 0.06 0.17 -0.04 1.89 2.08 1re3A1 ILE 189 HG12 0.00 -0.02 -0.05 -0.04 1.49 1.39 1re3A1 ILE 189 HG13 0.00 0.39 0.09 -0.04 1.21 1.65 1re3A1 ILE 189 HG23 0.00 -0.02 0.03 -0.04 0.93 0.91 1re3A1 ILE 189 HD13 0.01 -0.03 -0.09 -0.04 0.88 0.72 1re3A1 ALA 190 H 0.00 0.17 -0.01 -0.55 8.40 8.02 1re3A1 ALA 190 HA 0.00 0.24 0.72 -0.75 4.34 4.55 1re3A1 ALA 190 HB3 0.00 0.02 0.03 -0.04 1.41 1.41