============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 3 0.900 16.099 3.550 1.072 -99.200 -91.000 TYR 39 0.840 -16.968 2.863 -3.034 -99.200 -91.000 HIS 51 0.900 -7.401 3.418 5.466 -99.200 -91.000 HIS 66 0.900 10.522 2.909 -2.223 -99.200 -91.000 PHE 76 1.000 1.134 -8.010 0.109 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x3uA18 GLY 126 HA2 0.01 -0.02 0.21 -0.51 4.01 3.71 1x3uA18 GLY 126 HA3 0.03 -0.05 0.13 -0.51 4.01 3.61 1x3uA18 SER 127 H 0.07 0.10 0.03 -0.55 8.46 8.12 1x3uA18 SER 127 HA -0.01 0.17 0.45 -0.75 4.49 4.35 1x3uA18 SER 127 HB2 -0.05 -0.08 0.14 -0.04 3.95 3.92 1x3uA18 SER 127 HB3 -0.04 0.07 0.22 -0.04 3.93 4.13 1x3uA18 HIS 128 H 0.09 0.26 0.08 -0.55 8.41 8.29 1x3uA18 HIS 128 HA 0.11 0.14 0.71 -0.75 4.63 4.84 1x3uA18 HIS 128 HB2 0.03 -0.08 -0.07 -0.04 3.26 3.09 1x3uA18 HIS 128 HB3 0.04 0.08 -0.08 -0.04 3.20 3.21 1x3uA18 HIS 128 HD2 0.01 -0.06 -0.14 -0.04 6.97 6.74 1x3uA18 HIS 128 HE1 -0.04 -0.07 0.02 -0.04 7.75 7.62 1x3uA18 MET 129 H 0.26 0.07 0.06 -0.55 8.47 8.32 1x3uA18 MET 129 HA -0.02 0.03 0.32 -0.75 4.52 4.09 1x3uA18 MET 129 HB2 -0.08 0.07 0.01 -0.04 2.15 2.11 1x3uA18 MET 129 HB3 -0.20 -0.06 0.08 -0.04 2.03 1.81 1x3uA18 MET 129 HG2 0.17 -0.05 0.00 -0.04 2.63 2.71 1x3uA18 MET 129 HG3 0.15 -0.04 0.07 -0.04 2.56 2.70 1x3uA18 MET 129 HE3 0.05 -0.02 -0.06 -0.04 2.10 2.04 1x3uA18 ASP 130 H -0.01 0.12 0.09 -0.55 8.40 8.06 1x3uA18 ASP 130 HA 0.02 0.18 0.81 -0.75 4.63 4.88 1x3uA18 ASP 130 HB2 0.02 0.20 -0.03 -0.04 2.71 2.86 1x3uA18 ASP 130 HB3 0.00 -0.05 0.14 -0.04 2.70 2.75 1x3uA18 ASP 131 H 0.00 0.10 0.11 -0.55 8.40 8.07 1x3uA18 ASP 131 HA 0.00 0.05 0.37 -0.75 4.63 4.30 1x3uA18 ASP 131 HB2 -0.00 0.04 0.14 -0.04 2.71 2.84 1x3uA18 ASP 131 HB3 -0.00 -0.14 -0.01 -0.04 2.70 2.51 1x3uA18 ALA 132 H 0.00 0.09 0.20 -0.55 8.40 8.15 1x3uA18 ALA 132 HA -0.00 0.32 0.49 -0.75 4.34 4.39 1x3uA18 ALA 132 HB3 0.02 -0.05 0.28 -0.04 1.41 1.61 1x3uA18 ASN 133 H 0.01 0.12 0.05 -0.55 8.53 8.17 1x3uA18 ASN 133 HA 0.03 0.17 0.28 -0.75 4.76 4.48 1x3uA18 ASN 133 HB2 0.01 0.04 -0.01 -0.04 2.88 2.88 1x3uA18 ASN 133 HB3 0.02 0.06 0.10 -0.04 2.79 2.93 1x3uA18 ASN 133 HD21 0.00 0.01 -0.05 -0.04 7.03 6.96 1x3uA18 ASN 133 HD22 0.00 0.06 -0.21 -0.04 7.74 7.55 1x3uA18 ASP 134 H -0.01 -0.03 -0.60 -0.55 8.40 7.22 1x3uA18 ASP 134 HA -0.02 0.00 0.25 -0.75 4.63 4.11 1x3uA18 ASP 134 HB2 -0.01 -0.18 -0.05 -0.04 2.71 2.43 1x3uA18 ASP 134 HB3 -0.02 0.12 -0.13 -0.04 2.70 2.63 1x3uA18 ILE 135 H -0.04 0.65 -0.35 -0.55 8.25 7.97 1x3uA18 ILE 135 HA -0.08 -0.00 0.41 -0.75 4.18 3.75 1x3uA18 ILE 135 HB -0.08 0.13 0.19 -0.04 1.89 2.09 1x3uA18 ILE 135 HG12 -0.04 -0.22 -0.03 -0.04 1.49 1.16 1x3uA18 ILE 135 HG13 -0.03 0.27 0.22 -0.04 1.21 1.63 1x3uA18 ILE 135 HG23 -0.12 -0.03 -0.06 -0.04 0.93 0.68 1x3uA18 ILE 135 HD13 -0.06 0.05 0.00 -0.04 0.88 0.83 1x3uA18 ARG 136 H -0.08 0.30 -0.05 -0.55 8.46 8.09 1x3uA18 ARG 136 HA -0.57 0.03 0.39 -0.75 4.34 3.44 1x3uA18 ARG 136 HB2 0.00 -0.03 0.17 -0.04 1.90 2.01 1x3uA18 ARG 136 HB3 0.09 -0.06 0.01 -0.04 1.80 1.80 1x3uA18 ARG 136 HG2 0.29 0.20 -0.06 -0.04 1.67 2.06 1x3uA18 ARG 136 HG3 0.04 -0.03 -0.07 -0.04 1.67 1.57 1x3uA18 ARG 136 HD2 0.11 -0.07 -0.11 -0.04 3.22 3.11 1x3uA18 ARG 136 HD3 0.07 -0.18 0.03 -0.04 3.22 3.10 1x3uA18 ALA 137 H -0.06 0.65 -0.09 -0.55 8.40 8.36 1x3uA18 ALA 137 HA -0.03 -0.02 0.30 -0.75 4.34 3.84 1x3uA18 ALA 137 HB3 -0.03 0.01 0.02 -0.04 1.41 1.37 1x3uA18 ARG 138 H -0.11 0.32 -0.80 -0.55 8.46 7.32 1x3uA18 ARG 138 HA -0.07 0.03 0.67 -0.75 4.34 4.22 1x3uA18 ARG 138 HB2 -0.06 -0.01 0.06 -0.04 1.90 1.86 1x3uA18 ARG 138 HB3 -0.10 0.18 0.20 -0.04 1.80 2.04 1x3uA18 ARG 138 HG2 -0.08 -0.11 -0.20 -0.04 1.67 1.24 1x3uA18 ARG 138 HG3 -0.05 -0.01 -0.01 -0.04 1.67 1.56 1x3uA18 ARG 138 HD2 -0.08 -0.05 -0.04 -0.04 3.22 3.01 1x3uA18 ARG 138 HD3 -0.05 0.03 0.06 -0.04 3.22 3.21 1x3uA18 LEU 139 H -0.26 0.76 0.19 -0.55 8.37 8.51 1x3uA18 LEU 139 HA -0.23 -0.09 0.30 -0.75 4.35 3.58 1x3uA18 LEU 139 HB2 -0.89 0.16 0.26 -0.04 1.64 1.13 1x3uA18 LEU 139 HB3 -0.98 -0.09 -0.03 -0.04 1.64 0.49 1x3uA18 LEU 139 HG -1.52 0.05 -0.06 -0.04 1.64 0.07 1x3uA18 LEU 139 HD13 -0.18 -0.04 -0.06 -0.04 0.93 0.60 1x3uA18 LEU 139 HD23 -0.29 -0.04 -0.25 -0.04 0.89 0.26 1x3uA18 GLN 140 H -0.13 0.27 -0.76 -0.55 8.47 7.30 1x3uA18 GLN 140 HA -0.01 0.09 0.74 -0.75 4.36 4.42 1x3uA18 GLN 140 HB2 -0.02 0.08 -0.03 -0.04 2.15 2.14 1x3uA18 GLN 140 HB3 0.01 -0.06 -0.02 -0.04 2.02 1.91 1x3uA18 GLN 140 HG2 -0.01 -0.06 -0.33 -0.04 2.40 1.97 1x3uA18 GLN 140 HG3 0.01 0.04 -0.13 -0.04 2.39 2.28 1x3uA18 GLN 140 HE21 0.05 0.01 -0.07 -0.04 6.97 6.92 1x3uA18 GLN 140 HE22 0.07 -0.04 -0.05 -0.04 7.69 7.63 1x3uA18 THR 141 H -0.06 0.21 -0.06 -0.55 8.28 7.83 1x3uA18 THR 141 HA -0.02 -0.04 0.38 -0.75 4.39 3.96 1x3uA18 THR 141 HB -0.03 -0.07 0.10 -0.04 4.32 4.28 1x3uA18 THR 141 HG23 -0.03 -0.03 0.13 -0.04 1.22 1.24 1x3uA18 LEU 142 H -0.05 0.18 -0.78 -0.55 8.37 7.17 1x3uA18 LEU 142 HA -0.03 0.06 0.38 -0.75 4.35 4.00 1x3uA18 LEU 142 HB2 -0.03 0.06 0.03 -0.04 1.64 1.66 1x3uA18 LEU 142 HB3 -0.03 -0.17 0.15 -0.04 1.64 1.54 1x3uA18 LEU 142 HG -0.05 0.11 -0.07 -0.04 1.64 1.60 1x3uA18 LEU 142 HD13 -0.08 0.03 -0.15 -0.04 0.93 0.70 1x3uA18 LEU 142 HD23 -0.03 -0.02 -0.07 -0.04 0.89 0.73 1x3uA18 SER 143 H -0.03 0.01 0.13 -0.55 8.46 8.02 1x3uA18 SER 143 HA -0.03 0.32 0.76 -0.75 4.49 4.78 1x3uA18 SER 143 HB2 -0.09 -0.27 0.07 -0.04 3.95 3.61 1x3uA18 SER 143 HB3 -0.05 0.10 0.15 -0.04 3.93 4.08 1x3uA18 GLU 144 H -0.04 0.21 0.19 -0.55 8.60 8.42 1x3uA18 GLU 144 HA 0.00 0.18 0.41 -0.75 4.29 4.13 1x3uA18 GLU 144 HB2 -0.01 0.08 0.14 -0.04 2.09 2.26 1x3uA18 GLU 144 HB3 -0.03 -0.04 0.12 -0.04 1.99 2.00 1x3uA18 GLU 144 HG2 -0.00 0.01 -0.07 -0.04 2.34 2.24 1x3uA18 GLU 144 HG3 0.01 -0.01 0.05 -0.04 2.34 2.35 1x3uA18 ARG 145 H -0.11 0.05 -0.28 -0.55 8.46 7.56 1x3uA18 ARG 145 HA -0.04 0.19 0.46 -0.75 4.34 4.20 1x3uA18 ARG 145 HB2 -0.38 -0.02 0.05 -0.04 1.90 1.51 1x3uA18 ARG 145 HB3 -0.69 -0.03 0.02 -0.04 1.80 1.05 1x3uA18 ARG 145 HG2 -1.17 0.01 0.02 -0.04 1.67 0.49 1x3uA18 ARG 145 HG3 -0.33 0.08 0.02 -0.04 1.67 1.40 1x3uA18 ARG 145 HD2 -0.09 0.03 -0.17 -0.04 3.22 2.95 1x3uA18 ARG 145 HD3 -0.18 -0.08 0.03 -0.04 3.22 2.96 1x3uA18 GLU 146 H -0.04 0.28 -0.45 -0.55 8.60 7.84 1x3uA18 GLU 146 HA 0.02 -0.04 0.46 -0.75 4.29 3.98 1x3uA18 GLU 146 HB2 -0.02 0.05 0.23 -0.04 2.09 2.30 1x3uA18 GLU 146 HB3 -0.02 0.29 0.05 -0.04 1.99 2.28 1x3uA18 GLU 146 HG2 -0.03 0.13 0.07 -0.04 2.34 2.47 1x3uA18 GLU 146 HG3 -0.00 -0.11 0.11 -0.04 2.34 2.29 1x3uA18 ARG 147 H 0.03 0.39 -0.00 -0.55 8.46 8.33 1x3uA18 ARG 147 HA 0.20 0.06 0.33 -0.75 4.34 4.18 1x3uA18 ARG 147 HB2 0.09 0.02 0.02 -0.04 1.90 2.00 1x3uA18 ARG 147 HB3 0.24 -0.03 0.01 -0.04 1.80 1.99 1x3uA18 ARG 147 HG2 0.09 0.05 -0.20 -0.04 1.67 1.57 1x3uA18 ARG 147 HG3 0.04 0.06 0.16 -0.04 1.67 1.89 1x3uA18 ARG 147 HD2 0.10 -0.05 -0.03 -0.04 3.22 3.20 1x3uA18 ARG 147 HD3 0.06 -0.05 -0.02 -0.04 3.22 3.17 1x3uA18 GLN 148 H 0.06 0.09 -0.83 -0.55 8.47 7.24 1x3uA18 GLN 148 HA 0.06 0.09 0.42 -0.75 4.36 4.18 1x3uA18 GLN 148 HB2 0.06 -0.06 0.19 -0.04 2.15 2.30 1x3uA18 GLN 148 HB3 0.10 -0.01 -0.02 -0.04 2.02 2.04 1x3uA18 GLN 148 HG2 0.05 0.00 0.02 -0.04 2.40 2.44 1x3uA18 GLN 148 HG3 0.05 0.01 0.00 -0.04 2.39 2.40 1x3uA18 GLN 148 HE21 0.03 -0.08 -0.08 -0.04 6.97 6.80 1x3uA18 GLN 148 HE22 0.03 -0.01 -0.04 -0.04 7.69 7.63 1x3uA18 VAL 149 H 0.09 0.71 0.03 -0.55 8.24 8.52 1x3uA18 VAL 149 HA 0.07 -0.01 0.34 -0.75 4.13 3.78 1x3uA18 VAL 149 HB 0.07 0.03 0.23 -0.04 2.12 2.40 1x3uA18 VAL 149 HG13 0.05 -0.05 -0.05 -0.04 0.97 0.89 1x3uA18 VAL 149 HG23 0.14 -0.05 0.04 -0.04 0.95 1.04 1x3uA18 LEU 150 H 0.08 0.47 -0.02 -0.55 8.37 8.35 1x3uA18 LEU 150 HA 0.07 -0.11 0.30 -0.75 4.35 3.85 1x3uA18 LEU 150 HB2 0.10 0.10 0.05 -0.04 1.64 1.85 1x3uA18 LEU 150 HB3 0.26 0.16 -0.09 -0.04 1.64 1.93 1x3uA18 LEU 150 HG 0.12 0.12 -0.11 -0.04 1.64 1.73 1x3uA18 LEU 150 HD13 0.07 -0.02 -0.17 -0.04 0.93 0.77 1x3uA18 LEU 150 HD23 0.00 -0.01 -0.11 -0.04 0.89 0.73 1x3uA18 SER 151 H 0.12 0.35 -0.50 -0.55 8.46 7.89 1x3uA18 SER 151 HA 0.00 0.02 0.27 -0.75 4.49 4.03 1x3uA18 SER 151 HB2 -0.04 -0.11 0.07 -0.04 3.95 3.83 1x3uA18 SER 151 HB3 0.04 0.33 0.20 -0.04 3.93 4.47 1x3uA18 ALA 152 H 0.05 0.55 -0.34 -0.55 8.40 8.11 1x3uA18 ALA 152 HA 0.02 0.10 0.77 -0.75 4.34 4.48 1x3uA18 ALA 152 HB3 0.04 -0.01 0.09 -0.04 1.41 1.49 1x3uA18 VAL 153 H 0.04 0.95 0.20 -0.55 8.24 8.88 1x3uA18 VAL 153 HA 0.03 -0.06 0.31 -0.75 4.13 3.66 1x3uA18 VAL 153 HB 0.05 0.08 -0.26 -0.04 2.12 1.95 1x3uA18 VAL 153 HG13 0.04 0.01 -0.16 -0.04 0.97 0.82 1x3uA18 VAL 153 HG23 0.03 -0.03 -0.02 -0.04 0.95 0.88 1x3uA18 VAL 154 H 0.05 0.87 -0.10 -0.55 8.24 8.51 1x3uA18 VAL 154 HA 0.04 -0.13 0.35 -0.75 4.13 3.64 1x3uA18 VAL 154 HB 0.07 0.04 0.04 -0.04 2.12 2.23 1x3uA18 VAL 154 HG13 0.02 -0.01 -0.16 -0.04 0.97 0.78 1x3uA18 VAL 154 HG23 0.04 0.04 0.02 -0.04 0.95 1.02 1x3uA18 ALA 155 H 0.02 0.29 -0.42 -0.55 8.40 7.74 1x3uA18 ALA 155 HA 0.01 -0.00 0.41 -0.75 4.34 4.00 1x3uA18 ALA 155 HB3 0.01 -0.03 0.14 -0.04 1.41 1.48 1x3uA18 GLY 156 H 0.02 0.28 -0.04 -0.55 8.43 8.15 1x3uA18 GLY 156 HA2 0.02 0.02 0.28 -0.51 4.01 3.81 1x3uA18 GLY 156 HA3 0.01 0.16 0.88 -0.51 4.01 4.56 1x3uA18 LEU 157 H 0.02 0.07 0.01 -0.55 8.37 7.92 1x3uA18 LEU 157 HA 0.01 0.14 0.48 -0.75 4.35 4.23 1x3uA18 LEU 157 HB2 0.02 -0.04 -0.14 -0.04 1.64 1.44 1x3uA18 LEU 157 HB3 0.02 -0.03 0.09 -0.04 1.64 1.68 1x3uA18 LEU 157 HG 0.01 -0.04 -0.08 -0.04 1.64 1.49 1x3uA18 LEU 157 HD13 0.01 0.02 -0.04 -0.04 0.93 0.89 1x3uA18 LEU 157 HD23 0.01 0.01 -0.05 -0.04 0.89 0.82 1x3uA18 PRO 158 HA 0.01 0.12 0.44 -0.51 4.44 4.50 1x3uA18 PRO 158 HB2 0.02 -0.26 0.13 -0.04 2.28 2.13 1x3uA18 PRO 158 HB3 0.01 0.10 0.15 -0.04 2.02 2.24 1x3uA18 PRO 158 HG2 0.02 0.05 0.12 -0.04 2.03 2.18 1x3uA18 PRO 158 HG3 0.01 0.13 0.12 -0.04 2.03 2.25 1x3uA18 PRO 158 HD2 0.02 0.05 0.20 -0.04 3.68 3.91 1x3uA18 PRO 158 HD3 0.01 0.23 0.22 -0.04 3.65 4.08 1x3uA18 ASN 159 H 0.01 0.23 0.18 -0.55 8.53 8.41 1x3uA18 ASN 159 HA 0.01 0.12 0.32 -0.75 4.76 4.45 1x3uA18 ASN 159 HB2 -0.00 0.00 0.15 -0.04 2.88 2.99 1x3uA18 ASN 159 HB3 -0.01 0.01 -0.01 -0.04 2.79 2.73 1x3uA18 ASN 159 HD21 0.01 0.02 0.02 -0.04 7.03 7.03 1x3uA18 ASN 159 HD22 0.01 0.05 0.07 -0.04 7.74 7.82 1x3uA18 LYS 160 H 0.01 0.02 -0.64 -0.55 8.42 7.26 1x3uA18 LYS 160 HA -0.01 0.02 0.54 -0.75 4.32 4.12 1x3uA18 LYS 160 HB2 0.02 -0.02 0.09 -0.04 1.87 1.92 1x3uA18 LYS 160 HB3 0.07 0.09 0.00 -0.04 1.79 1.92 1x3uA18 LYS 160 HG2 0.05 0.07 0.02 -0.04 1.46 1.57 1x3uA18 LYS 160 HG3 -0.01 -0.03 0.10 -0.04 1.46 1.47 1x3uA18 LYS 160 HD2 -0.02 -0.05 0.03 -0.04 1.69 1.61 1x3uA18 LYS 160 HD3 -0.00 -0.05 0.01 -0.04 1.68 1.59 1x3uA18 LYS 160 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 1x3uA18 LYS 160 HE3 0.02 0.04 0.02 -0.04 2.99 3.03 1x3uA18 SER 161 H 0.04 0.11 0.01 -0.55 8.46 8.07 1x3uA18 SER 161 HA 0.10 0.03 0.34 -0.75 4.49 4.20 1x3uA18 SER 161 HB2 0.03 -0.07 0.16 -0.04 3.95 4.03 1x3uA18 SER 161 HB3 0.03 0.05 -0.06 -0.04 3.93 3.90 1x3uA18 ILE 162 H 0.03 0.44 -0.70 -0.55 8.25 7.47 1x3uA18 ILE 162 HA 0.03 0.06 0.25 -0.75 4.18 3.77 1x3uA18 ILE 162 HB 0.01 0.16 0.10 -0.04 1.89 2.12 1x3uA18 ILE 162 HG12 0.02 -0.00 -0.77 -0.04 1.49 0.69 1x3uA18 ILE 162 HG13 0.02 -0.04 -0.19 -0.04 1.21 0.95 1x3uA18 ILE 162 HG23 0.03 -0.02 -0.14 -0.04 0.93 0.76 1x3uA18 ILE 162 HD13 0.02 0.03 -0.41 -0.04 0.88 0.48 1x3uA18 ALA 163 H 0.00 0.45 -0.03 -0.55 8.40 8.28 1x3uA18 ALA 163 HA -0.01 0.02 0.32 -0.75 4.34 3.92 1x3uA18 ALA 163 HB3 -0.11 0.03 -0.15 -0.04 1.41 1.13 1x3uA18 TYR 164 H 0.08 0.68 -0.00 -0.55 8.29 8.51 1x3uA18 TYR 164 HA -0.00 0.02 0.43 -0.75 4.56 4.25 1x3uA18 TYR 164 HB2 -0.01 0.10 0.04 -0.04 3.06 3.15 1x3uA18 TYR 164 HB3 -0.00 0.02 -0.08 -0.04 2.98 2.88 1x3uA18 TYR 164 HD2 -0.00 -0.05 0.04 -0.04 7.15 7.09 1x3uA18 TYR 164 HE2 -0.00 -0.02 -0.04 -0.04 6.85 6.75 1x3uA18 ASP 165 H 0.11 0.44 -0.50 -0.55 8.40 7.90 1x3uA18 ASP 165 HA 0.05 -0.05 0.38 -0.75 4.63 4.26 1x3uA18 ASP 165 HB2 0.04 -0.02 0.16 -0.04 2.71 2.85 1x3uA18 ASP 165 HB3 0.05 0.16 0.14 -0.04 2.70 3.01 1x3uA18 LEU 166 H 0.08 0.37 -0.86 -0.55 8.37 7.41 1x3uA18 LEU 166 HA 0.05 0.16 0.83 -0.75 4.35 4.64 1x3uA18 LEU 166 HB2 0.07 -0.06 0.10 -0.04 1.64 1.71 1x3uA18 LEU 166 HB3 0.06 -0.07 0.08 -0.04 1.64 1.67 1x3uA18 LEU 166 HG 0.05 0.19 -0.10 -0.04 1.64 1.75 1x3uA18 LEU 166 HD13 0.07 -0.02 -0.37 -0.04 0.93 0.58 1x3uA18 LEU 166 HD23 0.05 -0.04 -0.08 -0.04 0.89 0.77 1x3uA18 ASP 167 H 0.10 0.39 -0.32 -0.55 8.40 8.03 1x3uA18 ASP 167 HA 0.16 0.00 0.34 -0.75 4.63 4.38 1x3uA18 ASP 167 HB2 0.06 0.00 0.01 -0.04 2.71 2.74 1x3uA18 ASP 167 HB3 0.06 0.08 -0.10 -0.04 2.70 2.69 1x3uA18 ILE 168 H 0.07 0.27 -0.13 -0.55 8.25 7.90 1x3uA18 ILE 168 HA -0.04 0.04 0.55 -0.75 4.18 3.98 1x3uA18 ILE 168 HB -0.07 -0.19 0.06 -0.04 1.89 1.65 1x3uA18 ILE 168 HG12 0.04 0.25 -0.41 -0.04 1.49 1.33 1x3uA18 ILE 168 HG13 -0.06 -0.21 -0.20 -0.04 1.21 0.71 1x3uA18 ILE 168 HG23 0.08 0.06 -0.03 -0.04 0.93 1.00 1x3uA18 ILE 168 HD13 0.08 -0.05 -0.06 -0.04 0.88 0.80 1x3uA18 SER 169 H -0.13 0.12 0.10 -0.55 8.46 8.01 1x3uA18 SER 169 HA -0.36 0.18 0.47 -0.75 4.49 4.02 1x3uA18 SER 169 HB2 -0.13 -0.21 0.02 -0.04 3.95 3.59 1x3uA18 SER 169 HB3 -0.16 0.09 0.12 -0.04 3.93 3.95 1x3uA18 PRO 170 HA -0.10 0.20 0.52 -0.51 4.44 4.55 1x3uA18 PRO 170 HB2 -0.05 0.04 -0.03 -0.04 2.28 2.19 1x3uA18 PRO 170 HB3 -0.06 0.02 0.13 -0.04 2.02 2.06 1x3uA18 PRO 170 HG2 -0.08 0.01 0.13 -0.04 2.03 2.05 1x3uA18 PRO 170 HG3 -0.07 0.11 0.11 -0.04 2.03 2.13 1x3uA18 PRO 170 HD2 -0.16 0.10 0.25 -0.04 3.68 3.84 1x3uA18 PRO 170 HD3 -0.26 0.24 0.23 -0.04 3.65 3.82 1x3uA18 ARG 171 H -0.10 0.22 -0.03 -0.55 8.46 8.00 1x3uA18 ARG 171 HA -0.06 0.10 0.40 -0.75 4.34 4.02 1x3uA18 ARG 171 HB2 -0.06 -0.00 0.10 -0.04 1.90 1.89 1x3uA18 ARG 171 HB3 -0.05 0.07 -0.06 -0.04 1.80 1.72 1x3uA18 ARG 171 HG2 -0.03 0.01 0.08 -0.04 1.67 1.68 1x3uA18 ARG 171 HG3 -0.04 0.00 0.04 -0.04 1.67 1.63 1x3uA18 ARG 171 HD2 -0.03 0.02 0.01 -0.04 3.22 3.17 1x3uA18 ARG 171 HD3 -0.03 0.02 -0.00 -0.04 3.22 3.16 1x3uA18 THR 172 H -0.16 0.12 -0.89 -0.55 8.28 6.80 1x3uA18 THR 172 HA -0.20 0.10 0.44 -0.75 4.39 3.98 1x3uA18 THR 172 HB -0.23 0.12 0.03 -0.04 4.32 4.20 1x3uA18 THR 172 HG23 -0.92 0.02 -0.13 -0.04 1.22 0.15 1x3uA18 VAL 173 H -0.17 0.44 -0.23 -0.55 8.24 7.73 1x3uA18 VAL 173 HA -0.11 0.01 0.46 -0.75 4.13 3.73 1x3uA18 VAL 173 HB -0.03 -0.04 0.10 -0.04 2.12 2.12 1x3uA18 VAL 173 HG13 -0.07 0.10 0.20 -0.04 0.97 1.15 1x3uA18 VAL 173 HG23 -0.04 -0.02 0.01 -0.04 0.95 0.87 1x3uA18 GLU 174 H -0.07 0.25 -0.27 -0.55 8.60 7.97 1x3uA18 GLU 174 HA -0.01 0.01 0.34 -0.75 4.29 3.88 1x3uA18 GLU 174 HB2 -0.03 0.21 0.12 -0.04 2.09 2.35 1x3uA18 GLU 174 HB3 -0.01 0.03 0.00 -0.04 1.99 1.97 1x3uA18 GLU 174 HG2 -0.03 -0.05 0.03 -0.04 2.34 2.25 1x3uA18 GLU 174 HG3 -0.02 0.00 0.03 -0.04 2.34 2.31 1x3uA18 VAL 175 H -0.05 0.17 -0.51 -0.55 8.24 7.30 1x3uA18 VAL 175 HA 0.04 0.10 0.46 -0.75 4.13 3.97 1x3uA18 VAL 175 HB 0.14 0.03 0.15 -0.04 2.12 2.40 1x3uA18 VAL 175 HG13 0.08 -0.00 -0.04 -0.04 0.97 0.97 1x3uA18 VAL 175 HG23 -0.01 -0.04 0.03 -0.04 0.95 0.89 1x3uA18 HIS 176 H 0.07 1.01 0.15 -0.55 8.41 9.10 1x3uA18 HIS 176 HA -0.00 0.02 0.39 -0.75 4.63 4.28 1x3uA18 HIS 176 HB2 0.00 -0.09 0.20 -0.04 3.26 3.33 1x3uA18 HIS 176 HB3 0.01 0.01 -0.03 -0.04 3.20 3.14 1x3uA18 HIS 176 HD2 0.01 0.08 0.01 -0.04 6.97 7.02 1x3uA18 HIS 176 HE1 -0.01 -0.01 0.02 -0.04 7.75 7.70 1x3uA18 ARG 177 H 0.09 0.35 0.14 -0.55 8.46 8.50 1x3uA18 ARG 177 HA 0.05 -0.05 0.38 -0.75 4.34 3.97 1x3uA18 ARG 177 HB2 0.03 -0.05 0.13 -0.04 1.90 1.97 1x3uA18 ARG 177 HB3 0.02 0.06 0.09 -0.04 1.80 1.92 1x3uA18 ARG 177 HG2 0.02 -0.03 -0.24 -0.04 1.67 1.38 1x3uA18 ARG 177 HG3 0.03 -0.02 -0.02 -0.04 1.67 1.61 1x3uA18 ARG 177 HD2 0.02 -0.01 -0.05 -0.04 3.22 3.14 1x3uA18 ARG 177 HD3 0.01 -0.00 -0.09 -0.04 3.22 3.10 1x3uA18 ALA 178 H 0.03 0.36 -0.25 -0.55 8.40 8.00 1x3uA18 ALA 178 HA 0.01 -0.06 0.26 -0.75 4.34 3.81 1x3uA18 ALA 178 HB3 0.01 0.03 0.12 -0.04 1.41 1.53 1x3uA18 ASN 179 H 0.04 0.33 -0.83 -0.55 8.53 7.52 1x3uA18 ASN 179 HA 0.01 0.05 0.59 -0.75 4.76 4.66 1x3uA18 ASN 179 HB2 0.04 0.29 0.36 -0.04 2.88 3.53 1x3uA18 ASN 179 HB3 0.00 -0.15 0.05 -0.04 2.79 2.64 1x3uA18 ASN 179 HD21 0.04 0.20 -0.03 -0.04 7.03 7.20 1x3uA18 ASN 179 HD22 0.01 -0.07 -0.01 -0.04 7.74 7.63 1x3uA18 VAL 180 H 0.03 0.86 0.23 -0.55 8.24 8.81 1x3uA18 VAL 180 HA -0.00 -0.03 0.42 -0.75 4.13 3.76 1x3uA18 VAL 180 HB 0.03 0.05 0.29 -0.04 2.12 2.45 1x3uA18 VAL 180 HG13 0.01 -0.01 -0.05 -0.04 0.97 0.88 1x3uA18 VAL 180 HG23 0.04 -0.05 -0.22 -0.04 0.95 0.68 1x3uA18 MET 181 H 0.02 0.62 -0.00 -0.55 8.47 8.55 1x3uA18 MET 181 HA 0.01 -0.09 0.30 -0.75 4.52 3.99 1x3uA18 MET 181 HB2 0.02 0.02 -0.24 -0.04 2.15 1.90 1x3uA18 MET 181 HB3 0.02 -0.09 -0.10 -0.04 2.03 1.83 1x3uA18 MET 181 HG2 0.02 0.21 -0.23 -0.04 2.63 2.58 1x3uA18 MET 181 HG3 0.01 0.20 -0.24 -0.04 2.56 2.48 1x3uA18 MET 181 HE3 0.03 -0.07 -0.32 -0.04 2.10 1.69 1x3uA18 ALA 182 H 0.00 0.14 -0.92 -0.55 8.40 7.07 1x3uA18 ALA 182 HA -0.01 0.05 0.45 -0.75 4.34 4.08 1x3uA18 ALA 182 HB3 -0.00 -0.02 0.20 -0.04 1.41 1.55 1x3uA18 LYS 183 H -0.01 0.72 0.06 -0.55 8.42 8.64 1x3uA18 LYS 183 HA -0.01 0.12 0.67 -0.75 4.32 4.34 1x3uA18 LYS 183 HB2 -0.02 -0.07 0.19 -0.04 1.87 1.93 1x3uA18 LYS 183 HB3 -0.02 -0.01 0.02 -0.04 1.79 1.74 1x3uA18 LYS 183 HG2 -0.01 0.17 0.06 -0.04 1.46 1.64 1x3uA18 LYS 183 HG3 -0.02 -0.11 0.01 -0.04 1.46 1.31 1x3uA18 LYS 183 HD2 -0.01 -0.00 -0.29 -0.04 1.69 1.35 1x3uA18 LYS 183 HD3 -0.01 -0.07 -0.03 -0.04 1.68 1.53 1x3uA18 LYS 183 HE2 -0.02 0.00 0.02 -0.04 2.99 2.96 1x3uA18 LYS 183 HE3 -0.01 0.10 0.02 -0.04 2.99 3.05 1x3uA18 MET 184 H -0.02 0.74 0.24 -0.55 8.47 8.89 1x3uA18 MET 184 HA -0.04 0.04 0.26 -0.75 4.52 4.03 1x3uA18 MET 184 HB2 -0.02 0.02 -0.06 -0.04 2.15 2.05 1x3uA18 MET 184 HB3 -0.04 -0.06 -0.11 -0.04 2.03 1.78 1x3uA18 MET 184 HG2 -0.07 0.07 -0.11 -0.04 2.63 2.48 1x3uA18 MET 184 HG3 -0.04 -0.03 0.03 -0.04 2.56 2.47 1x3uA18 MET 184 HE3 -0.10 0.02 -0.14 -0.04 2.10 1.84 1x3uA18 LYS 185 H -0.01 0.09 -1.04 -0.55 8.42 6.91 1x3uA18 LYS 185 HA -0.02 0.11 0.19 -0.75 4.32 3.85 1x3uA18 LYS 185 HB2 -0.02 0.05 0.24 -0.04 1.87 2.09 1x3uA18 LYS 185 HB3 -0.04 -0.07 0.21 -0.04 1.79 1.85 1x3uA18 LYS 185 HG2 -0.02 0.08 -0.63 -0.04 1.46 0.85 1x3uA18 LYS 185 HG3 -0.02 0.01 0.00 -0.04 1.46 1.42 1x3uA18 LYS 185 HD2 -0.02 -0.11 0.06 -0.04 1.69 1.57 1x3uA18 LYS 185 HD3 -0.02 0.11 -0.14 -0.04 1.68 1.59 1x3uA18 LYS 185 HE2 -0.01 0.03 0.06 -0.04 2.99 3.03 1x3uA18 LYS 185 HE3 -0.01 -0.06 0.06 -0.04 2.99 2.94 1x3uA18 ALA 186 H 0.01 -0.01 -0.19 -0.55 8.40 7.66 1x3uA18 ALA 186 HA 0.21 0.05 0.20 -0.75 4.34 4.05 1x3uA18 ALA 186 HB3 0.06 -0.04 0.03 -0.04 1.41 1.41 1x3uA18 LYS 187 H 0.27 -0.16 0.17 -0.55 8.42 8.14 1x3uA18 LYS 187 HA -0.09 0.35 0.92 -0.75 4.32 4.76 1x3uA18 LYS 187 HB2 -0.91 -0.05 0.07 -0.04 1.87 0.95 1x3uA18 LYS 187 HB3 -0.22 -0.08 -0.01 -0.04 1.79 1.43 1x3uA18 LYS 187 HG2 -0.15 0.01 0.09 -0.04 1.46 1.36 1x3uA18 LYS 187 HG3 -0.31 0.15 0.01 -0.04 1.46 1.27 1x3uA18 LYS 187 HD2 -0.23 0.04 0.01 -0.04 1.69 1.48 1x3uA18 LYS 187 HD3 -0.31 -0.08 -0.00 -0.04 1.68 1.25 1x3uA18 LYS 187 HE2 -0.07 -0.03 -0.00 -0.04 2.99 2.85 1x3uA18 LYS 187 HE3 -0.09 -0.02 0.00 -0.04 2.99 2.84 1x3uA18 SER 188 H 0.10 -0.05 0.21 -0.55 8.46 8.18 1x3uA18 SER 188 HA 0.02 0.20 0.36 -0.75 4.49 4.31 1x3uA18 SER 188 HB2 -0.00 0.30 -0.03 -0.04 3.95 4.18 1x3uA18 SER 188 HB3 0.02 -0.10 -0.08 -0.04 3.93 3.72 1x3uA18 LEU 189 H 0.02 0.20 0.11 -0.55 8.37 8.15 1x3uA18 LEU 189 HA 0.03 0.04 0.33 -0.75 4.35 4.00 1x3uA18 LEU 189 HB2 0.02 -0.01 0.17 -0.04 1.64 1.77 1x3uA18 LEU 189 HB3 0.02 0.10 -0.02 -0.04 1.64 1.70 1x3uA18 LEU 189 HG 0.02 0.04 0.01 -0.04 1.64 1.67 1x3uA18 LEU 189 HD13 0.02 0.01 -0.00 -0.04 0.93 0.92 1x3uA18 LEU 189 HD23 0.02 -0.01 -0.00 -0.04 0.89 0.85 1x3uA18 PRO 190 HA 0.04 0.16 0.32 -0.51 4.44 4.44 1x3uA18 PRO 190 HB2 0.06 -0.06 0.04 -0.04 2.28 2.28 1x3uA18 PRO 190 HB3 0.04 0.11 0.03 -0.04 2.02 2.16 1x3uA18 PRO 190 HG2 0.03 0.08 0.02 -0.04 2.03 2.12 1x3uA18 PRO 190 HG3 0.03 0.11 0.04 -0.04 2.03 2.16 1x3uA18 PRO 190 HD2 0.04 -0.04 -0.11 -0.04 3.68 3.53 1x3uA18 PRO 190 HD3 0.03 0.11 0.13 -0.04 3.65 3.87 1x3uA18 HIS 191 H 0.14 0.08 -0.18 -0.55 8.41 7.89 1x3uA18 HIS 191 HA 0.01 0.09 0.33 -0.75 4.63 4.31 1x3uA18 HIS 191 HB2 0.00 0.02 0.17 -0.04 3.26 3.41 1x3uA18 HIS 191 HB3 -0.01 -0.20 0.22 -0.04 3.20 3.18 1x3uA18 HIS 191 HD2 0.03 0.01 0.02 -0.04 6.97 6.98 1x3uA18 HIS 191 HE1 -0.04 0.08 -0.00 -0.04 7.75 7.74 1x3uA18 LEU 192 H 0.09 0.33 -0.09 -0.55 8.37 8.16 1x3uA18 LEU 192 HA -0.06 0.04 0.29 -0.75 4.35 3.87 1x3uA18 LEU 192 HB2 0.03 0.16 0.11 -0.04 1.64 1.90 1x3uA18 LEU 192 HB3 0.02 0.03 -0.08 -0.04 1.64 1.56 1x3uA18 LEU 192 HG 0.04 -0.04 0.01 -0.04 1.64 1.60 1x3uA18 LEU 192 HD13 0.02 -0.02 -0.09 -0.04 0.93 0.80 1x3uA18 LEU 192 HD23 -0.01 0.01 -0.12 -0.04 0.89 0.73 1x3uA18 VAL 193 H 0.03 0.40 -0.12 -0.55 8.24 8.00 1x3uA18 VAL 193 HA 0.03 0.00 0.35 -0.75 4.13 3.76 1x3uA18 VAL 193 HB 0.03 0.08 0.13 -0.04 2.12 2.32 1x3uA18 VAL 193 HG13 0.03 0.02 0.04 -0.04 0.97 1.02 1x3uA18 VAL 193 HG23 0.03 0.03 -0.20 -0.04 0.95 0.77 1x3uA18 ARG 194 H 0.01 0.66 -0.23 -0.55 8.46 8.35 1x3uA18 ARG 194 HA 0.01 0.01 0.49 -0.75 4.34 4.09 1x3uA18 ARG 194 HB2 -0.02 0.04 0.13 -0.04 1.90 2.02 1x3uA18 ARG 194 HB3 0.02 -0.07 0.05 -0.04 1.80 1.75 1x3uA18 ARG 194 HG2 0.03 0.05 0.00 -0.04 1.67 1.71 1x3uA18 ARG 194 HG3 0.07 -0.18 -0.46 -0.04 1.67 1.06 1x3uA18 ARG 194 HD2 0.05 -0.08 -0.10 -0.04 3.22 3.05 1x3uA18 ARG 194 HD3 0.04 -0.01 -0.04 -0.04 3.22 3.18 1x3uA18 MET 195 H -0.12 0.96 0.11 -0.55 8.47 8.87 1x3uA18 MET 195 HA -0.09 -0.02 0.32 -0.75 4.52 3.98 1x3uA18 MET 195 HB2 -0.14 0.08 0.01 -0.04 2.15 2.05 1x3uA18 MET 195 HB3 -0.15 -0.04 0.03 -0.04 2.03 1.84 1x3uA18 MET 195 HG2 -0.47 -0.07 -0.03 -0.04 2.63 2.01 1x3uA18 MET 195 HG3 -0.46 0.09 0.02 -0.04 2.56 2.17 1x3uA18 MET 195 HE3 -0.11 0.04 -0.23 -0.04 2.10 1.76 1x3uA18 ALA 196 H -0.01 0.39 -0.67 -0.55 8.40 7.56 1x3uA18 ALA 196 HA 0.07 0.04 0.37 -0.75 4.34 4.07 1x3uA18 ALA 196 HB3 0.10 0.02 0.06 -0.04 1.41 1.54 1x3uA18 LEU 197 H 0.04 0.67 0.05 -0.55 8.37 8.58 1x3uA18 LEU 197 HA 0.05 -0.02 0.14 -0.75 4.35 3.77 1x3uA18 LEU 197 HB2 0.02 -0.03 -0.02 -0.04 1.64 1.58 1x3uA18 LEU 197 HB3 0.02 -0.03 0.05 -0.04 1.64 1.65 1x3uA18 LEU 197 HG 0.02 0.13 0.32 -0.04 1.64 2.07 1x3uA18 LEU 197 HD13 0.02 -0.03 0.01 -0.04 0.93 0.88 1x3uA18 LEU 197 HD23 0.03 -0.04 0.05 -0.04 0.89 0.89 1x3uA18 ALA 198 H 0.01 0.73 -0.01 -0.55 8.40 8.59 1x3uA18 ALA 198 HA 0.01 -0.04 0.36 -0.75 4.34 3.92 1x3uA18 ALA 198 HB3 -0.01 -0.03 0.03 -0.04 1.41 1.36 1x3uA18 GLY 199 H 0.02 0.12 -1.24 -0.55 8.43 6.79 1x3uA18 GLY 199 HA2 0.01 -0.08 0.78 -0.51 4.01 4.21 1x3uA18 GLY 199 HA3 -0.01 0.15 0.45 -0.51 4.01 4.09 1x3uA18 GLY 200 H 0.05 0.31 -0.62 -0.55 8.43 7.62 1x3uA18 GLY 200 HA2 0.06 0.02 0.31 -0.51 4.01 3.88 1x3uA18 GLY 200 HA3 0.08 -0.12 0.29 -0.51 4.01 3.75 1x3uA18 PHE 201 H 0.17 0.69 -0.72 -0.55 8.34 7.93 1x3uA18 PHE 201 HA -0.00 0.13 0.84 -0.75 4.62 4.83 1x3uA18 PHE 201 HB2 -0.01 0.24 0.03 -0.04 3.15 3.38 1x3uA18 PHE 201 HB3 -0.01 -0.19 0.11 -0.04 3.06 2.93 1x3uA18 PHE 201 HD2 -0.00 0.02 -0.08 -0.04 7.28 7.17 1x3uA18 PHE 201 HE2 -0.00 -0.02 -0.02 -0.04 7.38 7.30 1x3uA18 PHE 201 HZ -0.00 -0.04 -0.07 -0.04 7.32 7.17 1x3uA18 GLY 202 H 0.00 0.12 -0.35 -0.55 8.43 7.65 1x3uA18 GLY 202 HA2 0.01 0.14 0.58 -0.51 4.01 4.23 1x3uA18 GLY 202 HA3 -0.00 -0.02 0.21 -0.51 4.01 3.68 1x3uA18 PRO 203 HA -0.06 0.05 0.34 -0.51 4.44 4.26 1x3uA18 PRO 203 HB2 -0.02 -0.03 -0.00 -0.04 2.28 2.18 1x3uA18 PRO 203 HB3 -0.02 0.05 0.09 -0.04 2.02 2.10 1x3uA18 PRO 203 HG2 -0.00 0.02 0.04 -0.04 2.03 2.04 1x3uA18 PRO 203 HG3 -0.01 0.09 0.04 -0.04 2.03 2.11 1x3uA18 PRO 203 HD2 -0.01 0.04 0.14 -0.04 3.68 3.81 1x3uA18 PRO 203 HD3 0.00 0.16 0.12 -0.04 3.65 3.89 1x3uA18 SER 204 H -0.06 0.12 0.08 -0.55 8.46 8.06 1x3uA18 SER 204 HA -0.05 0.25 0.63 -0.75 4.49 4.57 1x3uA18 SER 204 HB2 -0.08 0.09 0.01 -0.04 3.95 3.92 1x3uA18 SER 204 HB3 -0.06 -0.01 0.10 -0.04 3.93 3.92