============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 15 0.900 12.282 6.922 4.288 -99.200 -91.000 PHE 19 1.000 -1.281 5.630 -4.825 -99.200 -91.000 PHE 36 1.000 -5.018 -2.465 2.776 -99.200 -91.000 PHE 39 1.000 -5.027 -11.132 3.116 -99.200 -91.000 PHE 60 1.000 0.224 7.467 0.316 -99.200 -91.000 TYR 63 0.840 0.871 -4.533 5.310 -99.200 -91.000 HIS 66 0.900 9.261 -6.605 0.203 -99.200 -91.000 HIS 77 0.900 -1.597 -4.738 -7.754 -99.200 -91.000 PHE 93 1.000 6.393 -2.772 -1.709 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dnkA13 GLY 136 HA2 0.03 -0.02 0.14 -0.51 4.01 3.66 2dnkA13 GLY 136 HA3 0.03 -0.08 0.21 -0.51 4.01 3.66 2dnkA13 SER 137 H 0.02 0.20 0.09 -0.55 8.46 8.22 2dnkA13 SER 137 HA 0.03 0.12 0.93 -0.75 4.49 4.81 2dnkA13 SER 137 HB2 0.01 0.05 -0.09 -0.04 3.95 3.88 2dnkA13 SER 137 HB3 0.01 0.02 0.07 -0.04 3.93 3.98 2dnkA13 SER 138 H 0.04 0.04 0.13 -0.55 8.46 8.11 2dnkA13 SER 138 HA 0.03 0.25 0.95 -0.75 4.49 4.96 2dnkA13 SER 138 HB2 0.09 -0.06 0.09 -0.04 3.95 4.03 2dnkA13 SER 138 HB3 0.05 0.06 -0.01 -0.04 3.93 3.99 2dnkA13 GLY 139 H 0.01 -0.01 0.06 -0.55 8.43 7.95 2dnkA13 GLY 139 HA2 -0.00 0.13 0.37 -0.51 4.01 4.00 2dnkA13 GLY 139 HA3 0.01 0.08 0.36 -0.51 4.01 3.95 2dnkA13 SER 140 H -0.03 0.09 0.08 -0.55 8.46 8.05 2dnkA13 SER 140 HA -0.10 0.09 0.67 -0.75 4.49 4.38 2dnkA13 SER 140 HB2 -0.05 0.01 0.10 -0.04 3.95 3.97 2dnkA13 SER 140 HB3 -0.10 0.11 0.06 -0.04 3.93 3.96 2dnkA13 SER 141 H -0.05 0.12 0.18 -0.55 8.46 8.16 2dnkA13 SER 141 HA -0.02 0.11 0.62 -0.75 4.49 4.44 2dnkA13 SER 141 HB2 -0.01 -0.15 0.06 -0.04 3.95 3.81 2dnkA13 SER 141 HB3 -0.01 0.05 0.04 -0.04 3.93 3.97 2dnkA13 GLY 142 H -0.01 -0.03 0.09 -0.55 8.43 7.93 2dnkA13 GLY 142 HA2 -0.02 0.26 0.88 -0.51 4.01 4.63 2dnkA13 GLY 142 HA3 -0.01 0.00 0.29 -0.51 4.01 3.78 2dnkA13 CYS 143 H -0.01 0.06 0.14 -0.55 8.50 8.14 2dnkA13 CYS 143 HA -0.01 0.11 0.37 -0.75 4.58 4.30 2dnkA13 CYS 143 HB2 -0.01 -0.08 0.14 -0.04 2.97 2.98 2dnkA13 CYS 143 HB3 -0.01 0.04 0.00 -0.04 2.97 2.97 2dnkA13 LEU 144 H -0.01 -0.09 -0.12 -0.55 8.37 7.61 2dnkA13 LEU 144 HA -0.01 -0.01 0.30 -0.75 4.35 3.88 2dnkA13 LEU 144 HB2 -0.01 -0.12 0.00 -0.04 1.64 1.48 2dnkA13 LEU 144 HB3 -0.01 0.08 -0.15 -0.04 1.64 1.52 2dnkA13 LEU 144 HG -0.00 0.01 -0.01 -0.04 1.64 1.60 2dnkA13 LEU 144 HD13 -0.00 0.02 -0.03 -0.04 0.93 0.88 2dnkA13 LEU 144 HD23 -0.00 -0.02 0.02 -0.04 0.89 0.84 2dnkA13 ARG 145 H -0.01 0.06 0.15 -0.55 8.46 8.11 2dnkA13 ARG 145 HA -0.02 0.12 0.80 -0.75 4.34 4.49 2dnkA13 ARG 145 HB2 -0.01 0.02 0.16 -0.04 1.90 2.03 2dnkA13 ARG 145 HB3 -0.01 -0.04 0.18 -0.04 1.80 1.88 2dnkA13 ARG 145 HG2 -0.01 -0.10 0.12 -0.04 1.67 1.63 2dnkA13 ARG 145 HG3 -0.01 -0.02 0.06 -0.04 1.67 1.66 2dnkA13 ARG 145 HD2 -0.02 -0.06 -0.26 -0.04 3.22 2.84 2dnkA13 ARG 145 HD3 -0.03 0.11 -0.03 -0.04 3.22 3.23 2dnkA13 GLN 146 H -0.03 0.21 0.12 -0.55 8.47 8.23 2dnkA13 GLN 146 HA -0.02 0.04 0.51 -0.75 4.36 4.14 2dnkA13 GLN 146 HB2 -0.05 0.20 0.17 -0.04 2.15 2.43 2dnkA13 GLN 146 HB3 -0.06 0.01 0.06 -0.04 2.02 1.99 2dnkA13 GLN 146 HG2 -0.02 -0.04 -0.11 -0.04 2.40 2.20 2dnkA13 GLN 146 HG3 -0.02 -0.04 -0.00 -0.04 2.39 2.30 2dnkA13 GLN 146 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.92 2dnkA13 GLN 146 HE22 0.02 -0.03 -0.02 -0.04 7.69 7.63 2dnkA13 PRO 147 HA -0.02 0.06 0.30 -0.51 4.44 4.27 2dnkA13 PRO 147 HB2 -0.05 -0.02 -0.14 -0.04 2.28 2.03 2dnkA13 PRO 147 HB3 -0.02 0.04 0.07 -0.04 2.02 2.06 2dnkA13 PRO 147 HG2 -0.03 0.00 0.03 -0.04 2.03 2.00 2dnkA13 PRO 147 HG3 -0.02 0.04 0.08 -0.04 2.03 2.09 2dnkA13 PRO 147 HD2 -0.04 0.07 0.15 -0.04 3.68 3.82 2dnkA13 PRO 147 HD3 -0.02 0.14 0.19 -0.04 3.65 3.92 2dnkA13 PRO 148 HA -0.07 0.13 0.46 -0.51 4.44 4.45 2dnkA13 PRO 148 HB2 0.13 0.01 0.13 -0.04 2.28 2.50 2dnkA13 PRO 148 HB3 0.05 0.03 0.09 -0.04 2.02 2.15 2dnkA13 PRO 148 HG2 0.03 0.01 0.12 -0.04 2.03 2.15 2dnkA13 PRO 148 HG3 0.02 0.02 0.09 -0.04 2.03 2.12 2dnkA13 PRO 148 HD2 -0.01 0.06 0.13 -0.04 3.68 3.82 2dnkA13 PRO 148 HD3 -0.01 0.13 0.16 -0.04 3.65 3.89 2dnkA13 SER 149 H -0.27 0.42 0.16 -0.55 8.46 8.23 2dnkA13 SER 149 HA -0.07 0.17 0.82 -0.75 4.49 4.67 2dnkA13 SER 149 HB2 -0.15 -0.05 -0.03 -0.04 3.95 3.69 2dnkA13 SER 149 HB3 -0.15 -0.01 -0.20 -0.04 3.93 3.54 2dnkA13 HIS 150 H 0.02 0.27 0.11 -0.55 8.41 8.26 2dnkA13 HIS 150 HA 0.00 0.11 0.54 -0.75 4.63 4.54 2dnkA13 HIS 150 HB2 0.01 0.01 -0.11 -0.04 3.26 3.13 2dnkA13 HIS 150 HB3 0.01 -0.06 0.06 -0.04 3.20 3.17 2dnkA13 HIS 150 HD2 -0.00 -0.07 -0.00 -0.04 6.97 6.85 2dnkA13 HIS 150 HE1 -0.01 -0.01 -0.27 -0.04 7.75 7.42 2dnkA13 ARG 151 H 0.14 0.15 0.12 -0.55 8.46 8.32 2dnkA13 ARG 151 HA 0.15 0.00 0.33 -0.75 4.34 4.07 2dnkA13 ARG 151 HB2 0.11 0.18 -0.20 -0.04 1.90 1.94 2dnkA13 ARG 151 HB3 0.13 0.02 0.22 -0.04 1.80 2.13 2dnkA13 ARG 151 HG2 0.10 -0.05 -0.06 -0.04 1.67 1.62 2dnkA13 ARG 151 HG3 0.09 0.06 -0.04 -0.04 1.67 1.74 2dnkA13 ARG 151 HD2 0.10 -0.04 -0.03 -0.04 3.22 3.21 2dnkA13 ARG 151 HD3 0.14 0.00 -0.07 -0.04 3.22 3.25 2dnkA13 LYS 152 H 0.12 0.08 -0.06 -0.55 8.42 8.01 2dnkA13 LYS 152 HA 0.10 0.28 0.96 -0.75 4.32 4.91 2dnkA13 LYS 152 HB2 -0.05 0.02 -0.23 -0.04 1.87 1.57 2dnkA13 LYS 152 HB3 -0.04 -0.02 -0.07 -0.04 1.79 1.61 2dnkA13 LYS 152 HG2 -0.03 -0.02 -0.08 -0.04 1.46 1.29 2dnkA13 LYS 152 HG3 0.02 0.06 -0.08 -0.04 1.46 1.42 2dnkA13 LYS 152 HD2 -0.20 -0.01 -0.15 -0.04 1.69 1.28 2dnkA13 LYS 152 HD3 -0.20 0.01 -0.14 -0.04 1.68 1.31 2dnkA13 LYS 152 HE2 -1.98 -0.02 -0.11 -0.04 2.99 0.83 2dnkA13 LYS 152 HE3 -0.91 0.01 -0.11 -0.04 2.99 1.94 2dnkA13 LEU 153 H 0.17 0.40 0.30 -0.55 8.37 8.70 2dnkA13 LEU 153 HA 0.07 0.13 1.12 -0.75 4.35 4.92 2dnkA13 LEU 153 HB2 0.17 0.08 0.15 -0.04 1.64 2.00 2dnkA13 LEU 153 HB3 0.03 0.04 -0.10 -0.04 1.64 1.57 2dnkA13 LEU 153 HG 0.00 -0.06 -0.45 -0.04 1.64 1.09 2dnkA13 LEU 153 HD13 0.04 -0.01 -0.16 -0.04 0.93 0.76 2dnkA13 LEU 153 HD23 -0.85 0.05 -0.31 -0.04 0.89 -0.26 2dnkA13 PHE 154 H 0.24 0.56 0.24 -0.55 8.34 8.83 2dnkA13 PHE 154 HA 0.09 0.17 0.88 -0.75 4.62 5.00 2dnkA13 PHE 154 HB2 0.33 -0.07 -0.00 -0.04 3.15 3.37 2dnkA13 PHE 154 HB3 0.06 -0.02 0.03 -0.04 3.06 3.09 2dnkA13 PHE 154 HD2 -0.30 -0.03 -0.08 -0.04 7.28 6.84 2dnkA13 PHE 154 HE2 -0.16 -0.01 -0.07 -0.04 7.38 7.10 2dnkA13 PHE 154 HZ -0.08 -0.02 -0.05 -0.04 7.32 7.13 2dnkA13 VAL 155 H -0.51 0.64 0.43 -0.55 8.24 8.25 2dnkA13 VAL 155 HA -0.26 0.33 1.15 -0.75 4.13 4.60 2dnkA13 VAL 155 HB -0.19 -0.13 0.10 -0.04 2.12 1.86 2dnkA13 VAL 155 HG13 0.05 0.03 -0.07 -0.04 0.97 0.93 2dnkA13 VAL 155 HG23 0.11 0.01 -0.18 -0.04 0.95 0.85 2dnkA13 GLY 156 H -0.28 0.79 0.38 -0.55 8.43 8.77 2dnkA13 GLY 156 HA2 -0.33 0.33 1.11 -0.51 4.01 4.61 2dnkA13 GLY 156 HA3 -0.22 -0.02 0.40 -0.51 4.01 3.66 2dnkA13 MET 157 H -0.05 0.17 0.22 -0.55 8.47 8.26 2dnkA13 MET 157 HA -0.02 0.04 0.36 -0.75 4.52 4.15 2dnkA13 MET 157 HB2 -0.01 -0.05 -0.23 -0.04 2.15 1.81 2dnkA13 MET 157 HB3 -0.00 0.01 0.19 -0.04 2.03 2.19 2dnkA13 MET 157 HG2 0.01 -0.04 -0.01 -0.04 2.63 2.54 2dnkA13 MET 157 HG3 0.02 0.12 -0.09 -0.04 2.56 2.57 2dnkA13 MET 157 HE3 0.02 0.01 -0.01 -0.04 2.10 2.07 2dnkA13 LEU 158 H -0.07 0.27 -0.33 -0.55 8.37 7.70 2dnkA13 LEU 158 HA -0.02 0.10 0.61 -0.75 4.35 4.29 2dnkA13 LEU 158 HB2 -0.07 -0.05 -0.34 -0.04 1.64 1.13 2dnkA13 LEU 158 HB3 -0.03 -0.01 -0.06 -0.04 1.64 1.50 2dnkA13 LEU 158 HG -0.08 0.19 -0.36 -0.04 1.64 1.34 2dnkA13 LEU 158 HD13 -0.09 -0.03 -0.29 -0.04 0.93 0.47 2dnkA13 LEU 158 HD23 0.03 -0.01 -0.08 -0.04 0.89 0.79 2dnkA13 ASN 159 H -0.01 0.07 0.16 -0.55 8.53 8.20 2dnkA13 ASN 159 HA -0.01 0.30 0.85 -0.75 4.76 5.14 2dnkA13 ASN 159 HB2 -0.00 0.10 0.07 -0.04 2.88 3.00 2dnkA13 ASN 159 HB3 -0.00 -0.22 0.10 -0.04 2.79 2.63 2dnkA13 ASN 159 HD21 0.00 -0.05 0.06 -0.04 7.03 7.00 2dnkA13 ASN 159 HD22 -0.00 0.04 0.02 -0.04 7.74 7.76 2dnkA13 LYS 160 H -0.01 0.23 0.12 -0.55 8.42 8.21 2dnkA13 LYS 160 HA -0.01 0.13 0.56 -0.75 4.32 4.24 2dnkA13 LYS 160 HB2 -0.01 -0.01 0.13 -0.04 1.87 1.94 2dnkA13 LYS 160 HB3 -0.01 0.04 0.24 -0.04 1.79 2.02 2dnkA13 LYS 160 HG2 -0.01 0.12 0.06 -0.04 1.46 1.58 2dnkA13 LYS 160 HG3 -0.01 -0.07 -0.04 -0.04 1.46 1.30 2dnkA13 LYS 160 HD2 -0.01 -0.04 0.04 -0.04 1.69 1.65 2dnkA13 LYS 160 HD3 -0.01 -0.00 0.04 -0.04 1.68 1.67 2dnkA13 LYS 160 HE2 -0.00 -0.03 0.00 -0.04 2.99 2.92 2dnkA13 LYS 160 HE3 -0.01 0.15 0.01 -0.04 2.99 3.10 2dnkA13 GLN 161 H -0.01 -0.06 -0.85 -0.55 8.47 7.00 2dnkA13 GLN 161 HA -0.00 0.24 0.89 -0.75 4.36 4.73 2dnkA13 GLN 161 HB2 0.00 -0.08 0.07 -0.04 2.15 2.10 2dnkA13 GLN 161 HB3 0.00 0.01 -0.05 -0.04 2.02 1.94 2dnkA13 GLN 161 HG2 -0.00 0.07 -0.03 -0.04 2.40 2.40 2dnkA13 GLN 161 HG3 -0.00 -0.05 -0.15 -0.04 2.39 2.15 2dnkA13 GLN 161 HE21 -0.00 0.01 -0.03 -0.04 6.97 6.91 2dnkA13 GLN 161 HE22 -0.00 0.01 -0.01 -0.04 7.69 7.65 2dnkA13 GLN 162 H 0.00 -0.02 0.04 -0.55 8.47 7.94 2dnkA13 GLN 162 HA 0.01 -0.01 0.38 -0.75 4.36 3.99 2dnkA13 GLN 162 HB2 0.01 0.04 0.08 -0.04 2.15 2.23 2dnkA13 GLN 162 HB3 0.02 -0.00 -0.02 -0.04 2.02 1.98 2dnkA13 GLN 162 HG2 0.03 0.01 0.04 -0.04 2.40 2.43 2dnkA13 GLN 162 HG3 0.02 -0.04 0.08 -0.04 2.39 2.41 2dnkA13 GLN 162 HE21 0.03 0.01 -0.00 -0.04 6.97 6.96 2dnkA13 GLN 162 HE22 0.04 0.06 -0.02 -0.04 7.69 7.73 2dnkA13 SER 163 H 0.00 0.03 0.22 -0.55 8.46 8.17 2dnkA13 SER 163 HA -0.02 0.31 0.87 -0.75 4.49 4.90 2dnkA13 SER 163 HB2 -0.01 -0.09 0.10 -0.04 3.95 3.92 2dnkA13 SER 163 HB3 -0.01 -0.09 0.14 -0.04 3.93 3.93 2dnkA13 GLU 164 H -0.03 0.25 0.11 -0.55 8.60 8.39 2dnkA13 GLU 164 HA -0.06 0.09 0.26 -0.75 4.29 3.83 2dnkA13 GLU 164 HB2 -0.03 -0.01 0.12 -0.04 2.09 2.13 2dnkA13 GLU 164 HB3 -0.04 0.08 -0.06 -0.04 1.99 1.93 2dnkA13 GLU 164 HG2 -0.06 0.01 -0.04 -0.04 2.34 2.21 2dnkA13 GLU 164 HG3 -0.04 0.01 0.05 -0.04 2.34 2.32 2dnkA13 ASP 165 H -0.02 0.05 -0.37 -0.55 8.40 7.52 2dnkA13 ASP 165 HA -0.01 0.12 0.37 -0.75 4.63 4.34 2dnkA13 ASP 165 HB2 -0.01 -0.08 0.10 -0.04 2.71 2.68 2dnkA13 ASP 165 HB3 -0.00 0.08 -0.02 -0.04 2.70 2.72 2dnkA13 ASP 166 H 0.00 0.06 -0.03 -0.55 8.40 7.89 2dnkA13 ASP 166 HA 0.02 0.07 0.39 -0.75 4.63 4.35 2dnkA13 ASP 166 HB2 0.03 -0.03 0.13 -0.04 2.71 2.80 2dnkA13 ASP 166 HB3 0.03 0.07 0.06 -0.04 2.70 2.82 2dnkA13 VAL 167 H 0.01 0.57 -0.21 -0.55 8.24 8.06 2dnkA13 VAL 167 HA 0.19 0.01 0.30 -0.75 4.13 3.87 2dnkA13 VAL 167 HB -0.10 0.05 -0.07 -0.04 2.12 1.97 2dnkA13 VAL 167 HG13 -0.49 -0.01 -0.11 -0.04 0.97 0.32 2dnkA13 VAL 167 HG23 -0.00 -0.04 -0.21 -0.04 0.95 0.66 2dnkA13 ARG 168 H -0.02 0.47 -0.39 -0.55 8.46 7.97 2dnkA13 ARG 168 HA -0.06 -0.02 0.41 -0.75 4.34 3.92 2dnkA13 ARG 168 HB2 -0.04 0.05 0.13 -0.04 1.90 2.00 2dnkA13 ARG 168 HB3 -0.01 0.10 0.24 -0.04 1.80 2.08 2dnkA13 ARG 168 HG2 -0.02 0.00 -0.22 -0.04 1.67 1.40 2dnkA13 ARG 168 HG3 -0.04 -0.04 -0.02 -0.04 1.67 1.52 2dnkA13 ARG 168 HD2 -0.02 -0.04 -0.04 -0.04 3.22 3.08 2dnkA13 ARG 168 HD3 -0.01 -0.00 -0.04 -0.04 3.22 3.13 2dnkA13 ARG 169 H 0.02 0.45 0.02 -0.55 8.46 8.41 2dnkA13 ARG 169 HA 0.02 0.04 0.34 -0.75 4.34 3.99 2dnkA13 ARG 169 HB2 0.00 0.02 -0.04 -0.04 1.90 1.84 2dnkA13 ARG 169 HB3 0.01 -0.03 0.06 -0.04 1.80 1.79 2dnkA13 ARG 169 HG2 0.03 0.17 0.26 -0.04 1.67 2.08 2dnkA13 ARG 169 HG3 0.03 0.03 0.06 -0.04 1.67 1.75 2dnkA13 ARG 169 HD2 0.00 -0.01 -0.04 -0.04 3.22 3.13 2dnkA13 ARG 169 HD3 0.01 -0.13 -0.07 -0.04 3.22 2.99 2dnkA13 LEU 170 H 0.09 0.62 -0.01 -0.55 8.37 8.53 2dnkA13 LEU 170 HA 0.05 0.01 0.30 -0.75 4.35 3.95 2dnkA13 LEU 170 HB2 0.12 0.07 0.06 -0.04 1.64 1.85 2dnkA13 LEU 170 HB3 0.31 -0.07 0.08 -0.04 1.64 1.92 2dnkA13 LEU 170 HG 0.10 0.06 -0.13 -0.04 1.64 1.63 2dnkA13 LEU 170 HD13 0.05 -0.01 -0.02 -0.04 0.93 0.91 2dnkA13 LEU 170 HD23 0.10 -0.02 -0.08 -0.04 0.89 0.86 2dnkA13 PHE 171 H 0.53 0.40 -0.17 -0.55 8.34 8.54 2dnkA13 PHE 171 HA 0.25 0.00 0.36 -0.75 4.62 4.48 2dnkA13 PHE 171 HB2 0.02 0.21 0.21 -0.04 3.15 3.55 2dnkA13 PHE 171 HB3 0.09 -0.01 -0.00 -0.04 3.06 3.09 2dnkA13 PHE 171 HD2 0.15 0.02 0.03 -0.04 7.28 7.45 2dnkA13 PHE 171 HE2 0.03 -0.05 -0.08 -0.04 7.38 7.25 2dnkA13 PHE 171 HZ -0.02 -0.02 -0.09 -0.04 7.32 7.14 2dnkA13 GLU 172 H 0.19 0.41 -0.01 -0.55 8.60 8.64 2dnkA13 GLU 172 HA 0.10 0.31 0.28 -0.75 4.29 4.23 2dnkA13 GLU 172 HB2 0.01 -0.16 0.04 -0.04 2.09 1.94 2dnkA13 GLU 172 HB3 0.02 0.10 0.15 -0.04 1.99 2.21 2dnkA13 GLU 172 HG2 0.03 0.20 0.08 -0.04 2.34 2.62 2dnkA13 GLU 172 HG3 0.01 -0.03 -0.45 -0.04 2.34 1.83 2dnkA13 ALA 173 H 0.06 0.37 -1.05 -0.55 8.40 7.24 2dnkA13 ALA 173 HA -0.11 -0.13 0.27 -0.75 4.34 3.61 2dnkA13 ALA 173 HB3 -0.31 -0.02 0.10 -0.04 1.41 1.13 2dnkA13 PHE 174 H 0.19 0.62 -0.54 -0.55 8.34 8.05 2dnkA13 PHE 174 HA 0.04 0.12 0.93 -0.75 4.62 4.95 2dnkA13 PHE 174 HB2 0.07 -0.03 0.15 -0.04 3.15 3.29 2dnkA13 PHE 174 HB3 0.02 -0.11 -0.06 -0.04 3.06 2.87 2dnkA13 PHE 174 HD2 -0.01 0.06 0.02 -0.04 7.28 7.31 2dnkA13 PHE 174 HE2 -0.05 -0.04 -0.07 -0.04 7.38 7.18 2dnkA13 PHE 174 HZ -0.04 -0.02 -0.06 -0.04 7.32 7.16 2dnkA13 GLY 175 H 0.45 0.21 0.11 -0.55 8.43 8.64 2dnkA13 GLY 175 HA2 0.21 0.11 0.97 -0.51 4.01 4.80 2dnkA13 GLY 175 HA3 0.37 -0.07 0.31 -0.51 4.01 4.10 2dnkA13 ASN 176 H 0.16 0.02 0.17 -0.55 8.53 8.34 2dnkA13 ASN 176 HA 0.04 0.13 0.38 -0.75 4.76 4.56 2dnkA13 ASN 176 HB2 0.09 -0.15 0.10 -0.04 2.88 2.88 2dnkA13 ASN 176 HB3 0.03 0.08 0.11 -0.04 2.79 2.97 2dnkA13 ASN 176 HD21 0.03 0.03 0.07 -0.04 7.03 7.12 2dnkA13 ASN 176 HD22 0.04 0.02 0.03 -0.04 7.74 7.78 2dnkA13 ILE 177 H -0.05 0.17 0.23 -0.55 8.25 8.05 2dnkA13 ILE 177 HA -0.34 0.25 1.09 -0.75 4.18 4.44 2dnkA13 ILE 177 HB -0.11 -0.04 0.08 -0.04 1.89 1.78 2dnkA13 ILE 177 HG12 -0.68 0.10 0.02 -0.04 1.49 0.90 2dnkA13 ILE 177 HG13 -0.22 0.08 -0.18 -0.04 1.21 0.84 2dnkA13 ILE 177 HG23 -0.15 0.04 -0.10 -0.04 0.93 0.68 2dnkA13 ILE 177 HD13 -0.11 -0.05 0.05 -0.04 0.88 0.73 2dnkA13 GLU 178 H -0.10 0.42 0.08 -0.55 8.60 8.44 2dnkA13 GLU 178 HA -0.02 0.20 0.89 -0.75 4.29 4.61 2dnkA13 GLU 178 HB2 0.02 0.02 -0.25 -0.04 2.09 1.83 2dnkA13 GLU 178 HB3 0.01 0.02 -0.09 -0.04 1.99 1.89 2dnkA13 GLU 178 HG2 0.01 0.05 -0.10 -0.04 2.34 2.26 2dnkA13 GLU 178 HG3 0.04 -0.12 -0.50 -0.04 2.34 1.71 2dnkA13 GLU 179 H -0.06 0.15 0.22 -0.55 8.60 8.37 2dnkA13 GLU 179 HA -0.03 0.14 0.63 -0.75 4.29 4.28 2dnkA13 GLU 179 HB2 -0.00 0.07 -0.30 -0.04 2.09 1.82 2dnkA13 GLU 179 HB3 -0.00 -0.04 -0.06 -0.04 1.99 1.84 2dnkA13 GLU 179 HG2 -0.01 -0.02 -0.07 -0.04 2.34 2.20 2dnkA13 GLU 179 HG3 -0.01 0.06 0.11 -0.04 2.34 2.46 2dnkA13 CYS 180 H -0.03 0.26 0.16 -0.55 8.50 8.34 2dnkA13 CYS 180 HA -0.07 0.21 0.93 -0.75 4.58 4.90 2dnkA13 CYS 180 HB2 -0.11 -0.00 -0.19 -0.04 2.97 2.63 2dnkA13 CYS 180 HB3 -0.08 -0.03 0.03 -0.04 2.97 2.86 2dnkA13 THR 181 H -0.02 0.74 0.36 -0.55 8.28 8.81 2dnkA13 THR 181 HA -0.01 0.08 0.75 -0.75 4.39 4.46 2dnkA13 THR 181 HB 0.10 -0.03 -0.02 -0.04 4.32 4.34 2dnkA13 THR 181 HG23 0.05 0.03 -0.05 -0.04 1.22 1.21 2dnkA13 ILE 182 H -0.01 0.17 0.19 -0.55 8.25 8.05 2dnkA13 ILE 182 HA -0.07 0.11 0.93 -0.75 4.18 4.39 2dnkA13 ILE 182 HB -0.03 -0.01 0.13 -0.04 1.89 1.95 2dnkA13 ILE 182 HG12 -0.06 -0.06 -0.10 -0.04 1.49 1.23 2dnkA13 ILE 182 HG13 -0.04 -0.06 -0.02 -0.04 1.21 1.05 2dnkA13 ILE 182 HG23 -0.04 0.04 -0.16 -0.04 0.93 0.72 2dnkA13 ILE 182 HD13 -0.08 0.04 -0.11 -0.04 0.88 0.68 2dnkA13 LEU 183 H -0.10 0.43 0.42 -0.55 8.37 8.57 2dnkA13 LEU 183 HA -0.00 0.14 0.82 -0.75 4.35 4.56 2dnkA13 LEU 183 HB2 -0.18 0.02 -0.50 -0.04 1.64 0.94 2dnkA13 LEU 183 HB3 -0.06 0.02 -0.08 -0.04 1.64 1.48 2dnkA13 LEU 183 HG -0.16 -0.10 -0.26 -0.04 1.64 1.08 2dnkA13 LEU 183 HD13 -1.01 0.01 -0.23 -0.04 0.93 -0.34 2dnkA13 LEU 183 HD23 0.23 0.02 -0.10 -0.04 0.89 1.00 2dnkA13 ARG 184 H -0.00 0.37 0.15 -0.55 8.46 8.43 2dnkA13 ARG 184 HA -0.01 0.10 0.62 -0.75 4.34 4.30 2dnkA13 ARG 184 HB2 -0.01 0.10 -0.41 -0.04 1.90 1.53 2dnkA13 ARG 184 HB3 -0.02 -0.05 -0.34 -0.04 1.80 1.34 2dnkA13 ARG 184 HG2 -0.01 -0.01 -0.16 -0.04 1.67 1.45 2dnkA13 ARG 184 HG3 -0.01 0.30 -0.39 -0.04 1.67 1.53 2dnkA13 ARG 184 HD2 -0.01 -0.06 -0.38 -0.04 3.22 2.73 2dnkA13 ARG 184 HD3 -0.02 -0.04 -0.18 -0.04 3.22 2.94 2dnkA13 GLY 185 H -0.00 0.24 0.02 -0.55 8.43 8.14 2dnkA13 GLY 185 HA2 0.01 0.13 0.60 -0.51 4.01 4.23 2dnkA13 GLY 185 HA3 0.00 0.06 0.39 -0.51 4.01 3.96 2dnkA13 PRO 186 HA 0.00 0.11 0.47 -0.51 4.44 4.52 2dnkA13 PRO 186 HB2 0.00 -0.00 0.11 -0.04 2.28 2.35 2dnkA13 PRO 186 HB3 0.00 0.06 0.13 -0.04 2.02 2.17 2dnkA13 PRO 186 HG2 0.00 0.06 -0.02 -0.04 2.03 2.03 2dnkA13 PRO 186 HG3 0.00 0.07 0.06 -0.04 2.03 2.12 2dnkA13 PRO 186 HD2 0.00 0.12 0.18 -0.04 3.68 3.94 2dnkA13 PRO 186 HD3 0.00 0.15 0.18 -0.04 3.65 3.94 2dnkA13 ASP 187 H -0.00 0.16 0.14 -0.55 8.40 8.15 2dnkA13 ASP 187 HA -0.00 0.04 0.31 -0.75 4.63 4.22 2dnkA13 ASP 187 HB2 -0.00 -0.04 -0.07 -0.04 2.71 2.55 2dnkA13 ASP 187 HB3 -0.00 0.11 -0.03 -0.04 2.70 2.73 2dnkA13 GLY 188 H -0.00 -0.01 -0.62 -0.55 8.43 7.26 2dnkA13 GLY 188 HA2 -0.01 0.03 0.16 -0.51 4.01 3.69 2dnkA13 GLY 188 HA3 -0.01 -0.00 0.30 -0.51 4.01 3.79 2dnkA13 ASN 189 H -0.00 0.52 -0.45 -0.55 8.53 8.04 2dnkA13 ASN 189 HA -0.01 0.17 0.63 -0.75 4.76 4.79 2dnkA13 ASN 189 HB2 -0.00 0.04 0.03 -0.04 2.88 2.91 2dnkA13 ASN 189 HB3 -0.00 -0.03 0.09 -0.04 2.79 2.80 2dnkA13 ASN 189 HD21 -0.00 -0.04 -0.02 -0.04 7.03 6.93 2dnkA13 ASN 189 HD22 -0.00 0.02 0.00 -0.04 7.74 7.72 2dnkA13 SER 190 H -0.01 0.45 -0.15 -0.55 8.46 8.20 2dnkA13 SER 190 HA -0.02 -0.05 0.25 -0.75 4.49 3.92 2dnkA13 SER 190 HB2 -0.02 0.04 0.06 -0.04 3.95 3.99 2dnkA13 SER 190 HB3 -0.02 0.04 0.14 -0.04 3.93 4.05 2dnkA13 LYS 191 H -0.03 0.23 0.30 -0.55 8.42 8.36 2dnkA13 LYS 191 HA -0.01 0.19 0.69 -0.75 4.32 4.43 2dnkA13 LYS 191 HB2 -0.02 0.20 0.21 -0.04 1.87 2.21 2dnkA13 LYS 191 HB3 -0.00 -0.02 0.19 -0.04 1.79 1.92 2dnkA13 LYS 191 HG2 -0.01 -0.01 0.17 -0.04 1.46 1.58 2dnkA13 LYS 191 HG3 0.00 -0.05 0.00 -0.04 1.46 1.37 2dnkA13 LYS 191 HD2 0.00 -0.00 0.04 -0.04 1.69 1.69 2dnkA13 LYS 191 HD3 -0.00 0.14 -0.00 -0.04 1.68 1.78 2dnkA13 LYS 191 HE2 0.00 -0.13 0.04 -0.04 2.99 2.85 2dnkA13 LYS 191 HE3 0.01 0.00 -0.00 -0.04 2.99 2.95 2dnkA13 GLY 192 H -0.03 0.17 -0.84 -0.55 8.43 7.18 2dnkA13 GLY 192 HA2 -0.05 -0.02 0.01 -0.51 4.01 3.44 2dnkA13 GLY 192 HA3 -0.04 0.09 0.25 -0.51 4.01 3.81 2dnkA13 CYS 193 H -0.09 0.10 -0.38 -0.55 8.50 7.58 2dnkA13 CYS 193 HA -0.30 0.37 0.86 -0.75 4.58 4.76 2dnkA13 CYS 193 HB2 -0.08 0.02 -0.00 -0.04 2.97 2.87 2dnkA13 CYS 193 HB3 -0.21 -0.06 0.10 -0.04 2.97 2.76 2dnkA13 ALA 194 H -0.49 0.61 0.41 -0.55 8.40 8.38 2dnkA13 ALA 194 HA -0.24 -0.09 0.68 -0.75 4.34 3.94 2dnkA13 ALA 194 HB3 -0.16 0.08 0.03 -0.04 1.41 1.32 2dnkA13 PHE 195 H -0.03 0.74 0.38 -0.55 8.34 8.88 2dnkA13 PHE 195 HA -0.00 0.35 1.18 -0.75 4.62 5.40 2dnkA13 PHE 195 HB2 0.00 -0.03 0.05 -0.04 3.15 3.14 2dnkA13 PHE 195 HB3 0.02 -0.01 -0.05 -0.04 3.06 2.97 2dnkA13 PHE 195 HD2 0.09 0.07 -0.14 -0.04 7.28 7.26 2dnkA13 PHE 195 HE2 0.18 -0.02 -0.09 -0.04 7.38 7.40 2dnkA13 PHE 195 HZ 0.07 0.00 -0.07 -0.04 7.32 7.28 2dnkA13 VAL 196 H 0.19 0.59 0.40 -0.55 8.24 8.87 2dnkA13 VAL 196 HA -0.05 0.17 1.10 -0.75 4.13 4.60 2dnkA13 VAL 196 HB 0.15 -0.01 0.05 -0.04 2.12 2.27 2dnkA13 VAL 196 HG13 -0.05 0.02 -0.04 -0.04 0.97 0.85 2dnkA13 VAL 196 HG23 -0.59 -0.03 -0.28 -0.04 0.95 0.01 2dnkA13 LYS 197 H -0.05 0.74 0.45 -0.55 8.42 9.00 2dnkA13 LYS 197 HA 0.14 0.23 1.10 -0.75 4.32 5.03 2dnkA13 LYS 197 HB2 0.03 -0.02 -0.01 -0.04 1.87 1.83 2dnkA13 LYS 197 HB3 -0.00 -0.24 0.21 -0.04 1.79 1.72 2dnkA13 LYS 197 HG2 0.05 -0.04 -0.08 -0.04 1.46 1.36 2dnkA13 LYS 197 HG3 0.09 0.42 0.27 -0.04 1.46 2.20 2dnkA13 LYS 197 HD2 0.02 -0.10 -0.11 -0.04 1.69 1.46 2dnkA13 LYS 197 HD3 0.04 0.01 -0.04 -0.04 1.68 1.65 2dnkA13 LYS 197 HE2 0.06 0.32 0.04 -0.04 2.99 3.36 2dnkA13 LYS 197 HE3 0.02 -0.14 -0.07 -0.04 2.99 2.75 2dnkA13 TYR 198 H 0.23 0.33 0.19 -0.55 8.29 8.49 2dnkA13 TYR 198 HA 0.07 0.23 0.98 -0.75 4.56 5.08 2dnkA13 TYR 198 HB2 0.08 -0.01 -0.05 -0.04 3.06 3.04 2dnkA13 TYR 198 HB3 0.08 -0.11 0.01 -0.04 2.98 2.91 2dnkA13 TYR 198 HD2 0.08 -0.12 -0.27 -0.04 7.15 6.81 2dnkA13 TYR 198 HE2 0.20 -0.04 -0.11 -0.04 6.85 6.86 2dnkA13 SER 199 H 0.20 0.25 -0.02 -0.55 8.46 8.34 2dnkA13 SER 199 HA 0.08 0.14 0.41 -0.75 4.49 4.37 2dnkA13 SER 199 HB2 0.07 0.05 -0.03 -0.04 3.95 4.00 2dnkA13 SER 199 HB3 0.12 -0.10 0.08 -0.04 3.93 4.00 2dnkA13 SER 200 H 0.18 0.08 0.01 -0.55 8.46 8.18 2dnkA13 SER 200 HA 0.12 0.29 0.77 -0.75 4.49 4.92 2dnkA13 SER 200 HB2 0.09 0.11 -0.15 -0.04 3.95 3.95 2dnkA13 SER 200 HB3 0.10 -0.13 -0.03 -0.04 3.93 3.83 2dnkA13 HIS 201 H 0.18 0.21 0.12 -0.55 8.41 8.37 2dnkA13 HIS 201 HA 0.14 0.14 0.39 -0.75 4.63 4.55 2dnkA13 HIS 201 HB2 0.01 0.08 0.12 -0.04 3.26 3.43 2dnkA13 HIS 201 HB3 0.02 -0.06 0.17 -0.04 3.20 3.29 2dnkA13 HIS 201 HD2 -0.20 0.03 0.01 -0.04 6.97 6.76 2dnkA13 HIS 201 HE1 0.07 0.04 -0.04 -0.04 7.75 7.78 2dnkA13 ALA 202 H 0.19 0.12 -0.01 -0.55 8.40 8.15 2dnkA13 ALA 202 HA 0.17 0.10 0.33 -0.75 4.34 4.19 2dnkA13 ALA 202 HB3 0.07 0.02 0.07 -0.04 1.41 1.52 2dnkA13 GLU 203 H 0.09 0.05 -0.25 -0.55 8.60 7.94 2dnkA13 GLU 203 HA 0.04 0.08 0.33 -0.75 4.29 3.98 2dnkA13 GLU 203 HB2 0.15 -0.04 0.07 -0.04 2.09 2.24 2dnkA13 GLU 203 HB3 0.22 0.07 0.01 -0.04 1.99 2.25 2dnkA13 GLU 203 HG2 0.16 -0.07 0.12 -0.04 2.34 2.51 2dnkA13 GLU 203 HG3 0.12 0.13 0.10 -0.04 2.34 2.65 2dnkA13 ALA 204 H -0.07 0.27 -0.39 -0.55 8.40 7.67 2dnkA13 ALA 204 HA -1.01 0.02 0.34 -0.75 4.34 2.93 2dnkA13 ALA 204 HB3 -0.11 -0.00 0.08 -0.04 1.41 1.33 2dnkA13 GLN 205 H -0.02 0.53 -0.03 -0.55 8.47 8.41 2dnkA13 GLN 205 HA -0.04 0.02 0.41 -0.75 4.36 3.99 2dnkA13 GLN 205 HB2 0.22 -0.05 0.08 -0.04 2.15 2.36 2dnkA13 GLN 205 HB3 0.08 0.10 0.12 -0.04 2.02 2.27 2dnkA13 GLN 205 HG2 0.09 -0.01 -0.02 -0.04 2.40 2.42 2dnkA13 GLN 205 HG3 0.02 -0.01 -0.09 -0.04 2.39 2.27 2dnkA13 GLN 205 HE21 0.04 0.00 0.03 -0.04 6.97 7.00 2dnkA13 GLN 205 HE22 0.11 0.02 0.02 -0.04 7.69 7.80 2dnkA13 ALA 206 H -0.06 0.46 -0.17 -0.55 8.40 8.09 2dnkA13 ALA 206 HA -0.10 0.01 0.36 -0.75 4.34 3.85 2dnkA13 ALA 206 HB3 -0.02 0.02 0.04 -0.04 1.41 1.42 2dnkA13 ALA 207 H -0.25 0.50 -0.18 -0.55 8.40 7.92 2dnkA13 ALA 207 HA -0.51 0.06 0.45 -0.75 4.34 3.58 2dnkA13 ALA 207 HB3 -0.17 0.01 0.08 -0.04 1.41 1.29 2dnkA13 ILE 208 H -0.24 0.39 -0.27 -0.55 8.25 7.57 2dnkA13 ILE 208 HA -0.14 -0.04 0.50 -0.75 4.18 3.74 2dnkA13 ILE 208 HB -0.11 0.06 0.30 -0.04 1.89 2.09 2dnkA13 ILE 208 HG12 -0.28 0.09 -0.05 -0.04 1.49 1.21 2dnkA13 ILE 208 HG13 -0.33 0.15 -0.03 -0.04 1.21 0.97 2dnkA13 ILE 208 HG23 0.06 -0.01 -0.04 -0.04 0.93 0.90 2dnkA13 ILE 208 HD13 -0.56 -0.07 -0.12 -0.04 0.88 0.09 2dnkA13 ASN 209 H -0.12 0.59 0.11 -0.55 8.53 8.57 2dnkA13 ASN 209 HA -0.12 0.20 0.41 -0.75 4.76 4.50 2dnkA13 ASN 209 HB2 -0.06 -0.08 0.09 -0.04 2.88 2.80 2dnkA13 ASN 209 HB3 -0.10 0.01 0.06 -0.04 2.79 2.72 2dnkA13 ASN 209 HD21 -0.11 0.05 -0.43 -0.04 7.03 6.50 2dnkA13 ASN 209 HD22 -0.07 -0.05 -0.12 -0.04 7.74 7.46 2dnkA13 ALA 210 H -0.29 0.38 -0.30 -0.55 8.40 7.64 2dnkA13 ALA 210 HA -0.25 -0.00 0.38 -0.75 4.34 3.72 2dnkA13 ALA 210 HB3 -0.92 -0.04 0.09 -0.04 1.41 0.50 2dnkA13 LEU 211 H -0.30 0.32 -0.46 -0.55 8.37 7.39 2dnkA13 LEU 211 HA -0.15 0.05 0.83 -0.75 4.35 4.32 2dnkA13 LEU 211 HB2 -0.27 0.16 0.25 -0.04 1.64 1.73 2dnkA13 LEU 211 HB3 -0.21 -0.15 -0.02 -0.04 1.64 1.22 2dnkA13 LEU 211 HG -0.41 0.06 -0.03 -0.04 1.64 1.21 2dnkA13 LEU 211 HD13 -0.84 -0.04 -0.06 -0.04 0.93 -0.06 2dnkA13 LEU 211 HD23 -0.05 0.00 -0.11 -0.04 0.89 0.69 2dnkA13 HIS 212 H -0.07 0.22 0.24 -0.55 8.41 8.26 2dnkA13 HIS 212 HA -0.08 -0.02 0.28 -0.75 4.63 4.06 2dnkA13 HIS 212 HB2 -0.09 -0.22 0.07 -0.04 3.26 2.98 2dnkA13 HIS 212 HB3 -0.12 0.16 0.26 -0.04 3.20 3.46 2dnkA13 HIS 212 HD2 -0.05 -0.03 -0.07 -0.04 6.97 6.78 2dnkA13 HIS 212 HE1 -0.01 0.00 -0.01 -0.04 7.75 7.70 2dnkA13 GLY 213 H -0.14 0.34 0.13 -0.55 8.43 8.21 2dnkA13 GLY 213 HA2 -0.25 -0.06 0.33 -0.51 4.01 3.52 2dnkA13 GLY 213 HA3 -0.42 0.09 0.58 -0.51 4.01 3.75 2dnkA13 SER 214 H -0.13 0.35 -0.49 -0.55 8.46 7.65 2dnkA13 SER 214 HA -0.08 0.09 0.73 -0.75 4.49 4.48 2dnkA13 SER 214 HB2 -0.10 0.18 -0.08 -0.04 3.95 3.90 2dnkA13 SER 214 HB3 -0.06 -0.15 0.05 -0.04 3.93 3.73 2dnkA13 GLN 215 H -0.05 0.28 0.19 -0.55 8.47 8.34 2dnkA13 GLN 215 HA -0.02 0.22 0.78 -0.75 4.36 4.58 2dnkA13 GLN 215 HB2 -0.01 -0.07 0.08 -0.04 2.15 2.12 2dnkA13 GLN 215 HB3 -0.01 0.06 0.05 -0.04 2.02 2.07 2dnkA13 GLN 215 HG2 -0.02 -0.10 -0.26 -0.04 2.40 1.98 2dnkA13 GLN 215 HG3 -0.01 -0.03 -0.07 -0.04 2.39 2.24 2dnkA13 GLN 215 HE21 -0.02 -0.09 -0.03 -0.04 6.97 6.78 2dnkA13 GLN 215 HE22 -0.07 0.03 0.04 -0.04 7.69 7.65 2dnkA13 THR 216 H -0.01 0.18 0.02 -0.55 8.28 7.92 2dnkA13 THR 216 HA -0.01 0.06 0.87 -0.75 4.39 4.56 2dnkA13 THR 216 HB -0.01 -0.04 -0.00 -0.04 4.32 4.23 2dnkA13 THR 216 HG23 -0.00 0.09 -0.64 -0.04 1.22 0.63 2dnkA13 MET 217 H -0.00 0.12 0.02 -0.55 8.47 8.06 2dnkA13 MET 217 HA 0.00 -0.03 0.34 -0.75 4.52 4.08 2dnkA13 MET 217 HB2 -0.00 0.15 0.13 -0.04 2.15 2.38 2dnkA13 MET 217 HB3 -0.00 -0.05 -0.04 -0.04 2.03 1.89 2dnkA13 MET 217 HG2 -0.00 -0.08 0.10 -0.04 2.63 2.62 2dnkA13 MET 217 HG3 -0.00 0.16 0.20 -0.04 2.56 2.87 2dnkA13 MET 217 HE3 0.02 -0.00 -0.03 -0.04 2.10 2.05 2dnkA13 PRO 218 HA -0.00 0.07 0.43 -0.51 4.44 4.43 2dnkA13 PRO 218 HB2 -0.00 -0.04 0.14 -0.04 2.28 2.33 2dnkA13 PRO 218 HB3 0.00 0.04 0.10 -0.04 2.02 2.12 2dnkA13 PRO 218 HG2 0.00 -0.04 0.10 -0.04 2.03 2.06 2dnkA13 PRO 218 HG3 0.00 0.08 0.11 -0.04 2.03 2.18 2dnkA13 PRO 218 HD2 0.00 -0.01 0.21 -0.04 3.68 3.84 2dnkA13 PRO 218 HD3 0.00 0.13 0.17 -0.04 3.65 3.91 2dnkA13 GLY 219 H -0.00 0.20 0.15 -0.55 8.43 8.22 2dnkA13 GLY 219 HA2 -0.00 -0.05 0.38 -0.51 4.01 3.83 2dnkA13 GLY 219 HA3 -0.00 0.15 0.87 -0.51 4.01 4.51 2dnkA13 ALA 220 H -0.00 0.34 -0.36 -0.55 8.40 7.84 2dnkA13 ALA 220 HA 0.00 0.01 0.48 -0.75 4.34 4.08 2dnkA13 ALA 220 HB3 0.00 0.01 0.03 -0.04 1.41 1.41 2dnkA13 SER 221 H 0.00 0.06 0.18 -0.55 8.46 8.15 2dnkA13 SER 221 HA 0.00 0.20 0.73 -0.75 4.49 4.67 2dnkA13 SER 221 HB2 0.00 -0.00 0.08 -0.04 3.95 3.99 2dnkA13 SER 221 HB3 0.00 0.02 0.05 -0.04 3.93 3.96 2dnkA13 SER 222 H 0.01 -0.05 0.04 -0.55 8.46 7.91 2dnkA13 SER 222 HA 0.00 0.15 0.81 -0.75 4.49 4.69 2dnkA13 SER 222 HB2 0.02 -0.08 0.09 -0.04 3.95 3.93 2dnkA13 SER 222 HB3 0.03 0.17 -0.03 -0.04 3.93 4.05 2dnkA13 SER 223 H -0.00 0.08 0.09 -0.55 8.46 8.08 2dnkA13 SER 223 HA -0.01 0.05 0.37 -0.75 4.49 4.15 2dnkA13 SER 223 HB2 -0.06 -0.06 0.05 -0.04 3.95 3.84 2dnkA13 SER 223 HB3 -0.05 0.07 -0.14 -0.04 3.93 3.77 2dnkA13 LEU 224 H -0.00 0.62 0.35 -0.55 8.37 8.79 2dnkA13 LEU 224 HA 0.02 0.08 0.36 -0.75 4.35 4.06 2dnkA13 LEU 224 HB2 -0.01 -0.07 0.05 -0.04 1.64 1.58 2dnkA13 LEU 224 HB3 -0.00 0.10 -0.08 -0.04 1.64 1.62 2dnkA13 LEU 224 HG 0.01 -0.04 -0.41 -0.04 1.64 1.16 2dnkA13 LEU 224 HD13 -0.01 -0.00 -0.00 -0.04 0.93 0.88 2dnkA13 LEU 224 HD23 -0.06 -0.00 -0.18 -0.04 0.89 0.61 2dnkA13 VAL 225 H -0.00 0.28 0.08 -0.55 8.24 8.05 2dnkA13 VAL 225 HA 0.03 0.18 0.97 -0.75 4.13 4.55 2dnkA13 VAL 225 HB -0.05 -0.16 0.06 -0.04 2.12 1.93 2dnkA13 VAL 225 HG13 -0.08 0.01 -0.10 -0.04 0.97 0.75 2dnkA13 VAL 225 HG23 0.06 0.09 -0.18 -0.04 0.95 0.88 2dnkA13 VAL 226 H -0.68 0.25 0.06 -0.55 8.24 7.32 2dnkA13 VAL 226 HA -0.14 0.35 0.98 -0.75 4.13 4.56 2dnkA13 VAL 226 HB -0.07 -0.00 0.17 -0.04 2.12 2.17 2dnkA13 VAL 226 HG13 -0.02 0.01 -0.17 -0.04 0.97 0.75 2dnkA13 VAL 226 HG23 -0.03 0.05 -0.32 -0.04 0.95 0.61 2dnkA13 LYS 227 H -0.06 0.55 0.22 -0.55 8.42 8.57 2dnkA13 LYS 227 HA -0.22 0.21 0.92 -0.75 4.32 4.47 2dnkA13 LYS 227 HB2 0.05 -0.07 0.18 -0.04 1.87 1.99 2dnkA13 LYS 227 HB3 -0.10 0.04 -0.07 -0.04 1.79 1.62 2dnkA13 LYS 227 HG2 0.14 0.05 -0.00 -0.04 1.46 1.61 2dnkA13 LYS 227 HG3 0.13 0.05 -0.24 -0.04 1.46 1.35 2dnkA13 LYS 227 HD2 0.06 0.00 -0.00 -0.04 1.69 1.71 2dnkA13 LYS 227 HD3 0.03 0.02 -0.04 -0.04 1.68 1.65 2dnkA13 LYS 227 HE2 0.24 -0.02 -0.06 -0.04 2.99 3.11 2dnkA13 LYS 227 HE3 0.02 -0.03 -0.03 -0.04 2.99 2.90 2dnkA13 PHE 228 H 0.18 0.15 0.17 -0.55 8.34 8.29 2dnkA13 PHE 228 HA 0.06 0.24 0.83 -0.75 4.62 5.00 2dnkA13 PHE 228 HB2 0.02 -0.02 0.13 -0.04 3.15 3.24 2dnkA13 PHE 228 HB3 0.02 0.03 0.02 -0.04 3.06 3.09 2dnkA13 PHE 228 HD2 -0.02 0.03 0.04 -0.04 7.28 7.29 2dnkA13 PHE 228 HE2 -0.18 -0.00 -0.04 -0.04 7.38 7.12 2dnkA13 PHE 228 HZ -0.58 -0.03 -0.08 -0.04 7.32 6.58 2dnkA13 ALA 229 H 0.19 0.49 0.05 -0.55 8.40 8.59 2dnkA13 ALA 229 HA 0.11 0.11 0.62 -0.75 4.34 4.43 2dnkA13 ALA 229 HB3 0.14 0.00 -0.05 -0.04 1.41 1.46 2dnkA13 ASP 230 H 0.05 0.31 0.10 -0.55 8.40 8.31 2dnkA13 ASP 230 HA -0.00 0.22 0.79 -0.75 4.63 4.88 2dnkA13 ASP 230 HB2 0.03 0.03 0.12 -0.04 2.71 2.84 2dnkA13 ASP 230 HB3 0.01 0.03 0.20 -0.04 2.70 2.90 2dnkA13 THR 231 H -0.04 0.09 -0.46 -0.55 8.28 7.32 2dnkA13 THR 231 HA -0.03 0.16 0.65 -0.75 4.39 4.41 2dnkA13 THR 231 HB -0.05 -0.04 0.05 -0.04 4.32 4.24 2dnkA13 THR 231 HG23 -0.05 -0.01 0.04 -0.04 1.22 1.16 2dnkA13 ASP 232 H -0.03 0.42 0.02 -0.55 8.40 8.25 2dnkA13 ASP 232 HA -0.04 0.02 0.49 -0.75 4.63 4.34 2dnkA13 ASP 232 HB2 -0.08 0.08 -0.01 -0.04 2.71 2.65 2dnkA13 ASP 232 HB3 -0.11 0.14 -0.27 -0.04 2.70 2.42 2dnkA13 LYS 233 H -0.02 0.18 0.09 -0.55 8.42 8.12 2dnkA13 LYS 233 HA -0.01 0.11 0.74 -0.75 4.32 4.40 2dnkA13 LYS 233 HB2 -0.01 0.05 0.09 -0.04 1.87 1.96 2dnkA13 LYS 233 HB3 -0.01 -0.01 0.18 -0.04 1.79 1.91 2dnkA13 LYS 233 HG2 -0.00 0.04 -0.15 -0.04 1.46 1.31 2dnkA13 LYS 233 HG3 -0.00 0.00 0.00 -0.04 1.46 1.42 2dnkA13 LYS 233 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.64 2dnkA13 LYS 233 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.60 2dnkA13 LYS 233 HE2 -0.00 -0.03 -0.10 -0.04 2.99 2.82 2dnkA13 LYS 233 HE3 -0.00 0.01 -0.06 -0.04 2.99 2.90 2dnkA13 GLU 234 H 0.01 0.25 0.20 -0.55 8.60 8.51 2dnkA13 GLU 234 HA 0.02 0.16 0.89 -0.75 4.29 4.61 2dnkA13 GLU 234 HB2 0.04 -0.00 0.08 -0.04 2.09 2.16 2dnkA13 GLU 234 HB3 0.05 0.01 -0.04 -0.04 1.99 1.97 2dnkA13 GLU 234 HG2 0.07 0.03 -0.14 -0.04 2.34 2.27 2dnkA13 GLU 234 HG3 0.03 0.04 -0.28 -0.04 2.34 2.09 2dnkA13 SER 235 H 0.02 0.22 0.17 -0.55 8.46 8.32 2dnkA13 SER 235 HA 0.01 0.18 0.93 -0.75 4.49 4.85 2dnkA13 SER 235 HB2 0.00 -0.02 -0.03 -0.04 3.95 3.86 2dnkA13 SER 235 HB3 0.00 0.05 -0.11 -0.04 3.93 3.83 2dnkA13 GLY 236 H 0.00 0.19 0.05 -0.55 8.43 8.12 2dnkA13 GLY 236 HA2 0.00 0.26 0.88 -0.51 4.01 4.64 2dnkA13 GLY 236 HA3 0.00 0.01 0.32 -0.51 4.01 3.84 2dnkA13 PRO 237 HA -0.00 0.13 0.34 -0.51 4.44 4.40 2dnkA13 PRO 237 HB2 -0.00 -0.00 0.10 -0.04 2.28 2.33 2dnkA13 PRO 237 HB3 0.00 0.04 0.02 -0.04 2.02 2.04 2dnkA13 PRO 237 HG2 -0.00 0.05 -0.05 -0.04 2.03 1.99 2dnkA13 PRO 237 HG3 0.00 0.05 -0.01 -0.04 2.03 2.03 2dnkA13 PRO 237 HD2 0.00 0.15 0.07 -0.04 3.68 3.85 2dnkA13 PRO 237 HD3 0.00 0.13 -0.16 -0.04 3.65 3.58 2dnkA13 SER 238 H -0.00 0.48 -0.72 -0.55 8.46 7.67 2dnkA13 SER 238 HA -0.00 0.03 0.26 -0.75 4.49 4.03 2dnkA13 SER 238 HB2 -0.00 0.01 0.12 -0.04 3.95 4.03 2dnkA13 SER 238 HB3 -0.00 0.01 -0.03 -0.04 3.93 3.87 2dnkA13 SER 239 H -0.00 0.12 -0.22 -0.55 8.46 7.82 2dnkA13 SER 239 HA -0.00 0.16 0.92 -0.75 4.49 4.81 2dnkA13 SER 239 HB2 -0.00 -0.01 -0.02 -0.04 3.95 3.88 2dnkA13 SER 239 HB3 -0.00 -0.01 0.15 -0.04 3.93 4.03 2dnkA13 GLY 240 H -0.00 0.21 -0.02 -0.55 8.43 8.08 2dnkA13 GLY 240 HA2 -0.00 0.05 0.16 -0.51 4.01 3.71 2dnkA13 GLY 240 HA3 -0.00 0.11 0.25 -0.51 4.01 3.86