============================================================================= 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 9.949 1.831 -1.581 -99.200 -91.000 PHE 19 1.000 -1.130 5.282 -4.730 -99.200 -91.000 PHE 36 1.000 -4.743 -2.681 2.414 -99.200 -91.000 PHE 39 1.000 -4.398 -11.561 3.201 -99.200 -91.000 PHE 60 1.000 -0.073 7.119 0.114 -99.200 -91.000 TYR 63 0.840 0.894 -4.574 5.301 -99.200 -91.000 HIS 66 0.900 9.773 -5.566 0.519 -99.200 -91.000 HIS 77 0.900 -1.724 -5.003 -7.819 -99.200 -91.000 PHE 93 1.000 6.531 -2.929 -2.244 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dnkA6 GLY 136 HA2 0.00 -0.07 0.21 -0.51 4.01 3.64 2dnkA6 GLY 136 HA3 0.00 -0.03 0.14 -0.51 4.01 3.62 2dnkA6 SER 137 H 0.01 0.13 0.09 -0.55 8.46 8.14 2dnkA6 SER 137 HA 0.00 0.17 0.95 -0.75 4.49 4.86 2dnkA6 SER 137 HB2 0.01 -0.04 0.09 -0.04 3.95 3.97 2dnkA6 SER 137 HB3 0.01 0.05 -0.06 -0.04 3.93 3.88 2dnkA6 SER 138 H 0.00 0.20 0.15 -0.55 8.46 8.27 2dnkA6 SER 138 HA 0.00 0.19 0.88 -0.75 4.49 4.81 2dnkA6 SER 138 HB2 0.00 -0.07 0.09 -0.04 3.95 3.93 2dnkA6 SER 138 HB3 0.00 0.05 -0.11 -0.04 3.93 3.82 2dnkA6 GLY 139 H 0.00 0.11 0.11 -0.55 8.43 8.10 2dnkA6 GLY 139 HA2 0.00 -0.00 0.38 -0.51 4.01 3.88 2dnkA6 GLY 139 HA3 0.00 0.07 0.41 -0.51 4.01 3.98 2dnkA6 SER 140 H 0.01 0.14 0.09 -0.55 8.46 8.15 2dnkA6 SER 140 HA 0.01 0.20 0.86 -0.75 4.49 4.81 2dnkA6 SER 140 HB2 0.01 0.03 -0.07 -0.04 3.95 3.88 2dnkA6 SER 140 HB3 0.01 0.08 -0.28 -0.04 3.93 3.70 2dnkA6 SER 141 H 0.01 0.21 0.11 -0.55 8.46 8.25 2dnkA6 SER 141 HA 0.01 0.17 0.92 -0.75 4.49 4.83 2dnkA6 SER 141 HB2 0.01 0.01 0.11 -0.04 3.95 4.04 2dnkA6 SER 141 HB3 0.00 -0.01 -0.01 -0.04 3.93 3.87 2dnkA6 GLY 142 H 0.01 0.22 0.01 -0.55 8.43 8.12 2dnkA6 GLY 142 HA2 0.01 0.15 0.74 -0.51 4.01 4.40 2dnkA6 GLY 142 HA3 0.01 0.06 0.26 -0.51 4.01 3.84 2dnkA6 CYS 143 H 0.01 0.18 -0.04 -0.55 8.50 8.10 2dnkA6 CYS 143 HA 0.00 0.12 0.52 -0.75 4.58 4.47 2dnkA6 CYS 143 HB2 0.00 -0.01 0.07 -0.04 2.97 3.00 2dnkA6 CYS 143 HB3 0.00 0.00 0.19 -0.04 2.97 3.12 2dnkA6 LEU 144 H 0.00 0.53 0.16 -0.55 8.37 8.52 2dnkA6 LEU 144 HA -0.00 0.11 0.88 -0.75 4.35 4.58 2dnkA6 LEU 144 HB2 0.01 0.06 -0.09 -0.04 1.64 1.58 2dnkA6 LEU 144 HB3 -0.00 -0.01 -0.24 -0.04 1.64 1.35 2dnkA6 LEU 144 HG 0.00 0.05 -0.08 -0.04 1.64 1.57 2dnkA6 LEU 144 HD13 0.01 0.02 -0.34 -0.04 0.93 0.58 2dnkA6 LEU 144 HD23 0.01 0.00 -0.10 -0.04 0.89 0.76 2dnkA6 ARG 145 H -0.01 0.14 0.07 -0.55 8.46 8.10 2dnkA6 ARG 145 HA -0.02 0.07 0.41 -0.75 4.34 4.04 2dnkA6 ARG 145 HB2 -0.02 -0.04 0.16 -0.04 1.90 1.95 2dnkA6 ARG 145 HB3 -0.02 0.03 0.02 -0.04 1.80 1.78 2dnkA6 ARG 145 HG2 -0.01 -0.02 0.05 -0.04 1.67 1.65 2dnkA6 ARG 145 HG3 -0.02 0.01 0.04 -0.04 1.67 1.66 2dnkA6 ARG 145 HD2 -0.01 0.01 0.01 -0.04 3.22 3.18 2dnkA6 ARG 145 HD3 -0.01 0.02 -0.01 -0.04 3.22 3.18 2dnkA6 GLN 146 H -0.03 0.11 -0.03 -0.55 8.47 7.97 2dnkA6 GLN 146 HA -0.04 0.20 0.58 -0.75 4.36 4.34 2dnkA6 GLN 146 HB2 -0.07 0.06 -0.17 -0.04 2.15 1.94 2dnkA6 GLN 146 HB3 -0.07 -0.08 -0.04 -0.04 2.02 1.79 2dnkA6 GLN 146 HG2 -0.18 -0.10 -0.05 -0.04 2.40 2.03 2dnkA6 GLN 146 HG3 -0.18 0.19 -0.14 -0.04 2.39 2.22 2dnkA6 GLN 146 HE21 -0.43 -0.02 -0.01 -0.04 6.97 6.46 2dnkA6 GLN 146 HE22 -0.15 -0.02 0.02 -0.04 7.69 7.50 2dnkA6 PRO 147 HA -0.01 0.04 0.34 -0.51 4.44 4.29 2dnkA6 PRO 147 HB2 0.08 0.02 0.00 -0.04 2.28 2.33 2dnkA6 PRO 147 HB3 0.09 0.03 0.10 -0.04 2.02 2.19 2dnkA6 PRO 147 HG2 0.10 0.02 0.07 -0.04 2.03 2.18 2dnkA6 PRO 147 HG3 0.08 0.06 0.07 -0.04 2.03 2.19 2dnkA6 PRO 147 HD2 -0.08 0.07 0.17 -0.04 3.68 3.80 2dnkA6 PRO 147 HD3 -0.01 0.19 0.11 -0.04 3.65 3.90 2dnkA6 PRO 148 HA -0.20 0.02 0.38 -0.51 4.44 4.13 2dnkA6 PRO 148 HB2 -0.45 -0.01 -0.06 -0.04 2.28 1.72 2dnkA6 PRO 148 HB3 -0.31 0.03 0.04 -0.04 2.02 1.74 2dnkA6 PRO 148 HG2 0.03 0.03 0.04 -0.04 2.03 2.10 2dnkA6 PRO 148 HG3 -0.04 0.05 0.08 -0.04 2.03 2.07 2dnkA6 PRO 148 HD2 -0.06 0.08 0.18 -0.04 3.68 3.84 2dnkA6 PRO 148 HD3 -0.03 0.13 0.17 -0.04 3.65 3.88 2dnkA6 SER 149 H -0.26 0.11 0.14 -0.55 8.46 7.90 2dnkA6 SER 149 HA -0.08 0.10 0.64 -0.75 4.49 4.40 2dnkA6 SER 149 HB2 -0.01 0.04 0.11 -0.04 3.95 4.04 2dnkA6 SER 149 HB3 -0.11 -0.02 0.22 -0.04 3.93 3.99 2dnkA6 HIS 150 H -0.51 0.31 0.21 -0.55 8.41 7.87 2dnkA6 HIS 150 HA -0.04 0.16 0.91 -0.75 4.63 4.90 2dnkA6 HIS 150 HB2 -0.07 0.00 -0.02 -0.04 3.26 3.14 2dnkA6 HIS 150 HB3 0.08 0.02 0.04 -0.04 3.20 3.30 2dnkA6 HIS 150 HD2 -0.02 -0.02 0.01 -0.04 6.97 6.89 2dnkA6 HIS 150 HE1 -0.02 -0.03 -0.13 -0.04 7.75 7.53 2dnkA6 ARG 151 H 0.15 0.10 0.15 -0.55 8.46 8.31 2dnkA6 ARG 151 HA 0.13 0.18 0.80 -0.75 4.34 4.70 2dnkA6 ARG 151 HB2 0.08 -0.03 0.11 -0.04 1.90 2.02 2dnkA6 ARG 151 HB3 0.09 0.01 -0.02 -0.04 1.80 1.85 2dnkA6 ARG 151 HG2 0.07 -0.05 -0.23 -0.04 1.67 1.42 2dnkA6 ARG 151 HG3 0.06 0.01 -0.04 -0.04 1.67 1.66 2dnkA6 ARG 151 HD2 0.12 -0.01 -0.03 -0.04 3.22 3.26 2dnkA6 ARG 151 HD3 0.09 0.02 -0.14 -0.04 3.22 3.15 2dnkA6 LYS 152 H 0.11 0.01 0.12 -0.55 8.42 8.11 2dnkA6 LYS 152 HA 0.15 0.11 0.55 -0.75 4.32 4.37 2dnkA6 LYS 152 HB2 0.02 -0.02 0.06 -0.04 1.87 1.89 2dnkA6 LYS 152 HB3 0.04 0.02 0.03 -0.04 1.79 1.84 2dnkA6 LYS 152 HG2 0.19 0.04 -0.20 -0.04 1.46 1.44 2dnkA6 LYS 152 HG3 0.06 0.00 -0.12 -0.04 1.46 1.36 2dnkA6 LYS 152 HD2 -0.15 -0.00 -0.07 -0.04 1.69 1.43 2dnkA6 LYS 152 HD3 -0.46 0.02 -0.10 -0.04 1.68 1.10 2dnkA6 LYS 152 HE2 -0.41 0.01 -0.09 -0.04 2.99 2.46 2dnkA6 LYS 152 HE3 -0.29 -0.02 -0.12 -0.04 2.99 2.52 2dnkA6 LEU 153 H 0.22 0.47 0.15 -0.55 8.37 8.66 2dnkA6 LEU 153 HA 0.14 0.04 0.84 -0.75 4.35 4.61 2dnkA6 LEU 153 HB2 0.20 0.20 0.21 -0.04 1.64 2.21 2dnkA6 LEU 153 HB3 0.03 0.03 -0.15 -0.04 1.64 1.52 2dnkA6 LEU 153 HG 0.09 0.01 -0.25 -0.04 1.64 1.46 2dnkA6 LEU 153 HD13 -0.19 -0.01 -0.07 -0.04 0.93 0.62 2dnkA6 LEU 153 HD23 -0.36 0.00 -0.25 -0.04 0.89 0.24 2dnkA6 PHE 154 H 0.19 0.64 0.22 -0.55 8.34 8.84 2dnkA6 PHE 154 HA -0.30 0.12 0.86 -0.75 4.62 4.54 2dnkA6 PHE 154 HB2 0.18 -0.09 -0.00 -0.04 3.15 3.19 2dnkA6 PHE 154 HB3 -0.02 0.20 0.08 -0.04 3.06 3.28 2dnkA6 PHE 154 HD2 -0.67 0.00 -0.05 -0.04 7.28 6.52 2dnkA6 PHE 154 HE2 -0.19 -0.03 -0.07 -0.04 7.38 7.05 2dnkA6 PHE 154 HZ -0.09 -0.00 -0.05 -0.04 7.32 7.14 2dnkA6 VAL 155 H -0.83 0.53 0.39 -0.55 8.24 7.78 2dnkA6 VAL 155 HA -0.41 0.37 1.22 -0.75 4.13 4.56 2dnkA6 VAL 155 HB -0.27 -0.13 0.15 -0.04 2.12 1.83 2dnkA6 VAL 155 HG13 -0.03 0.01 -0.11 -0.04 0.97 0.80 2dnkA6 VAL 155 HG23 0.05 -0.04 -0.32 -0.04 0.95 0.59 2dnkA6 GLY 156 H -0.47 0.60 0.31 -0.55 8.43 8.31 2dnkA6 GLY 156 HA2 -0.37 0.26 1.11 -0.51 4.01 4.50 2dnkA6 GLY 156 HA3 -0.31 -0.01 0.39 -0.51 4.01 3.57 2dnkA6 MET 157 H -0.07 0.16 0.25 -0.55 8.47 8.27 2dnkA6 MET 157 HA -0.03 0.03 0.39 -0.75 4.52 4.17 2dnkA6 MET 157 HB2 -0.04 0.10 -0.10 -0.04 2.15 2.07 2dnkA6 MET 157 HB3 -0.02 0.01 0.20 -0.04 2.03 2.18 2dnkA6 MET 157 HG2 -0.02 -0.08 -0.09 -0.04 2.63 2.40 2dnkA6 MET 157 HG3 -0.00 0.09 -0.06 -0.04 2.56 2.55 2dnkA6 MET 157 HE3 -0.00 0.00 0.03 -0.04 2.10 2.10 2dnkA6 LEU 158 H -0.06 0.36 -0.01 -0.55 8.37 8.11 2dnkA6 LEU 158 HA -0.03 0.16 0.77 -0.75 4.35 4.49 2dnkA6 LEU 158 HB2 -0.07 0.00 -0.39 -0.04 1.64 1.14 2dnkA6 LEU 158 HB3 -0.04 -0.07 0.03 -0.04 1.64 1.52 2dnkA6 LEU 158 HG -0.10 0.15 -0.46 -0.04 1.64 1.19 2dnkA6 LEU 158 HD13 -0.09 0.00 -0.23 -0.04 0.93 0.56 2dnkA6 LEU 158 HD23 -0.00 -0.01 -0.07 -0.04 0.89 0.76 2dnkA6 ASN 159 H -0.02 0.10 0.17 -0.55 8.53 8.23 2dnkA6 ASN 159 HA -0.01 0.28 0.89 -0.75 4.76 5.17 2dnkA6 ASN 159 HB2 -0.00 -0.08 0.09 -0.04 2.88 2.84 2dnkA6 ASN 159 HB3 -0.00 -0.04 0.10 -0.04 2.79 2.80 2dnkA6 ASN 159 HD21 -0.01 -0.24 -0.50 -0.04 7.03 6.24 2dnkA6 ASN 159 HD22 -0.01 -0.07 -0.39 -0.04 7.74 7.22 2dnkA6 LYS 160 H -0.00 0.24 0.08 -0.55 8.42 8.18 2dnkA6 LYS 160 HA -0.01 0.15 0.74 -0.75 4.32 4.45 2dnkA6 LYS 160 HB2 -0.00 0.02 0.20 -0.04 1.87 2.04 2dnkA6 LYS 160 HB3 -0.00 0.03 0.22 -0.04 1.79 2.00 2dnkA6 LYS 160 HG2 -0.00 0.04 0.01 -0.04 1.46 1.47 2dnkA6 LYS 160 HG3 -0.00 -0.11 -0.12 -0.04 1.46 1.18 2dnkA6 LYS 160 HD2 -0.00 -0.03 0.05 -0.04 1.69 1.66 2dnkA6 LYS 160 HD3 0.00 0.01 0.03 -0.04 1.68 1.68 2dnkA6 LYS 160 HE2 0.00 0.22 0.03 -0.04 2.99 3.19 2dnkA6 LYS 160 HE3 -0.00 -0.05 -0.01 -0.04 2.99 2.88 2dnkA6 GLN 161 H -0.00 0.10 -0.46 -0.55 8.47 7.56 2dnkA6 GLN 161 HA -0.00 0.24 0.94 -0.75 4.36 4.78 2dnkA6 GLN 161 HB2 -0.00 0.03 -0.10 -0.04 2.15 2.04 2dnkA6 GLN 161 HB3 0.00 -0.08 0.06 -0.04 2.02 1.96 2dnkA6 GLN 161 HG2 0.00 -0.04 -0.19 -0.04 2.40 2.13 2dnkA6 GLN 161 HG3 0.00 0.04 0.04 -0.04 2.39 2.43 2dnkA6 GLN 161 HE21 0.00 0.02 -0.00 -0.04 6.97 6.95 2dnkA6 GLN 161 HE22 0.00 0.01 -0.01 -0.04 7.69 7.65 2dnkA6 GLN 162 H -0.00 -0.02 0.10 -0.55 8.47 8.01 2dnkA6 GLN 162 HA 0.01 0.07 0.44 -0.75 4.36 4.12 2dnkA6 GLN 162 HB2 0.00 0.03 0.04 -0.04 2.15 2.18 2dnkA6 GLN 162 HB3 0.01 -0.06 0.12 -0.04 2.02 2.05 2dnkA6 GLN 162 HG2 0.01 0.04 0.04 -0.04 2.40 2.45 2dnkA6 GLN 162 HG3 0.01 -0.03 0.10 -0.04 2.39 2.42 2dnkA6 GLN 162 HE21 0.02 0.00 0.03 -0.04 6.97 6.98 2dnkA6 GLN 162 HE22 0.03 0.05 -0.02 -0.04 7.69 7.72 2dnkA6 SER 163 H 0.00 0.04 0.22 -0.55 8.46 8.17 2dnkA6 SER 163 HA -0.01 0.31 0.82 -0.75 4.49 4.86 2dnkA6 SER 163 HB2 -0.01 -0.09 0.18 -0.04 3.95 3.99 2dnkA6 SER 163 HB3 -0.00 0.24 -0.04 -0.04 3.93 4.09 2dnkA6 GLU 164 H -0.02 0.26 0.13 -0.55 8.60 8.43 2dnkA6 GLU 164 HA -0.05 0.10 0.31 -0.75 4.29 3.89 2dnkA6 GLU 164 HB2 -0.02 -0.00 0.13 -0.04 2.09 2.16 2dnkA6 GLU 164 HB3 -0.03 0.07 -0.04 -0.04 1.99 1.96 2dnkA6 GLU 164 HG2 -0.04 -0.01 -0.04 -0.04 2.34 2.21 2dnkA6 GLU 164 HG3 -0.02 0.02 0.05 -0.04 2.34 2.35 2dnkA6 ASP 165 H -0.01 0.06 -0.31 -0.55 8.40 7.59 2dnkA6 ASP 165 HA -0.01 0.12 0.41 -0.75 4.63 4.41 2dnkA6 ASP 165 HB2 -0.00 0.05 0.07 -0.04 2.71 2.78 2dnkA6 ASP 165 HB3 0.00 -0.07 0.08 -0.04 2.70 2.67 2dnkA6 ASP 166 H 0.01 0.02 -0.09 -0.55 8.40 7.79 2dnkA6 ASP 166 HA 0.03 0.09 0.35 -0.75 4.63 4.33 2dnkA6 ASP 166 HB2 0.02 -0.04 0.21 -0.04 2.71 2.86 2dnkA6 ASP 166 HB3 0.04 0.09 0.03 -0.04 2.70 2.82 2dnkA6 VAL 167 H 0.01 0.41 -0.21 -0.55 8.24 7.90 2dnkA6 VAL 167 HA 0.20 0.04 0.37 -0.75 4.13 3.98 2dnkA6 VAL 167 HB -0.12 0.04 -0.02 -0.04 2.12 1.98 2dnkA6 VAL 167 HG13 -0.61 -0.00 -0.12 -0.04 0.97 0.20 2dnkA6 VAL 167 HG23 -0.02 -0.02 -0.11 -0.04 0.95 0.77 2dnkA6 ARG 168 H -0.02 0.44 -0.26 -0.55 8.46 8.07 2dnkA6 ARG 168 HA -0.04 -0.05 0.34 -0.75 4.34 3.84 2dnkA6 ARG 168 HB2 -0.01 0.09 0.36 -0.04 1.90 2.30 2dnkA6 ARG 168 HB3 -0.01 -0.03 0.01 -0.04 1.80 1.73 2dnkA6 ARG 168 HG2 -0.05 -0.02 0.08 -0.04 1.67 1.64 2dnkA6 ARG 168 HG3 -0.02 -0.13 -0.11 -0.04 1.67 1.37 2dnkA6 ARG 168 HD2 -0.03 0.00 0.00 -0.04 3.22 3.15 2dnkA6 ARG 168 HD3 -0.04 -0.05 -0.01 -0.04 3.22 3.07 2dnkA6 ARG 169 H 0.03 0.47 -0.03 -0.55 8.46 8.37 2dnkA6 ARG 169 HA 0.02 0.02 0.31 -0.75 4.34 3.94 2dnkA6 ARG 169 HB2 0.03 0.04 0.10 -0.04 1.90 2.02 2dnkA6 ARG 169 HB3 0.01 0.04 -0.08 -0.04 1.80 1.73 2dnkA6 ARG 169 HG2 0.01 -0.05 -0.00 -0.04 1.67 1.58 2dnkA6 ARG 169 HG3 0.00 -0.03 -0.02 -0.04 1.67 1.59 2dnkA6 ARG 169 HD2 -0.01 0.04 -0.04 -0.04 3.22 3.18 2dnkA6 ARG 169 HD3 -0.01 -0.02 -0.04 -0.04 3.22 3.11 2dnkA6 LEU 170 H 0.10 0.42 -0.13 -0.55 8.37 8.21 2dnkA6 LEU 170 HA 0.09 -0.00 0.31 -0.75 4.35 3.99 2dnkA6 LEU 170 HB2 0.13 0.16 0.15 -0.04 1.64 2.04 2dnkA6 LEU 170 HB3 0.34 -0.09 0.17 -0.04 1.64 2.02 2dnkA6 LEU 170 HG 0.10 0.05 -0.14 -0.04 1.64 1.62 2dnkA6 LEU 170 HD13 0.07 -0.01 -0.01 -0.04 0.93 0.94 2dnkA6 LEU 170 HD23 0.12 -0.03 -0.08 -0.04 0.89 0.86 2dnkA6 PHE 171 H 0.53 0.58 -0.06 -0.55 8.34 8.83 2dnkA6 PHE 171 HA 0.24 0.01 0.38 -0.75 4.62 4.50 2dnkA6 PHE 171 HB2 0.05 0.16 0.16 -0.04 3.15 3.48 2dnkA6 PHE 171 HB3 0.15 -0.01 -0.02 -0.04 3.06 3.14 2dnkA6 PHE 171 HD2 0.21 0.04 0.01 -0.04 7.28 7.50 2dnkA6 PHE 171 HE2 0.02 -0.03 -0.09 -0.04 7.38 7.24 2dnkA6 PHE 171 HZ -0.05 -0.01 -0.11 -0.04 7.32 7.11 2dnkA6 GLU 172 H 0.18 0.39 0.04 -0.55 8.60 8.67 2dnkA6 GLU 172 HA 0.01 0.28 0.18 -0.75 4.29 4.00 2dnkA6 GLU 172 HB2 -0.02 -0.18 0.01 -0.04 2.09 1.86 2dnkA6 GLU 172 HB3 0.00 0.08 0.13 -0.04 1.99 2.16 2dnkA6 GLU 172 HG2 0.00 -0.16 -0.14 -0.04 2.34 2.00 2dnkA6 GLU 172 HG3 0.03 0.27 0.02 -0.04 2.34 2.63 2dnkA6 ALA 173 H 0.10 0.38 -1.15 -0.55 8.40 7.18 2dnkA6 ALA 173 HA -0.11 -0.14 0.26 -0.75 4.34 3.60 2dnkA6 ALA 173 HB3 -0.22 -0.01 0.11 -0.04 1.41 1.25 2dnkA6 PHE 174 H 0.25 0.54 -0.64 -0.55 8.34 7.94 2dnkA6 PHE 174 HA 0.05 0.13 0.96 -0.75 4.62 5.00 2dnkA6 PHE 174 HB2 0.11 -0.05 0.13 -0.04 3.15 3.29 2dnkA6 PHE 174 HB3 0.06 -0.09 -0.04 -0.04 3.06 2.95 2dnkA6 PHE 174 HD2 0.01 0.09 0.02 -0.04 7.28 7.35 2dnkA6 PHE 174 HE2 -0.03 -0.03 -0.05 -0.04 7.38 7.23 2dnkA6 PHE 174 HZ -0.03 -0.02 -0.06 -0.04 7.32 7.18 2dnkA6 GLY 175 H 0.47 0.21 0.07 -0.55 8.43 8.64 2dnkA6 GLY 175 HA2 0.21 0.11 1.00 -0.51 4.01 4.82 2dnkA6 GLY 175 HA3 0.50 -0.06 0.27 -0.51 4.01 4.21 2dnkA6 ASN 176 H 0.09 0.07 0.15 -0.55 8.53 8.29 2dnkA6 ASN 176 HA -0.04 0.10 0.35 -0.75 4.76 4.42 2dnkA6 ASN 176 HB2 0.02 -0.14 0.05 -0.04 2.88 2.77 2dnkA6 ASN 176 HB3 -0.02 0.06 0.04 -0.04 2.79 2.84 2dnkA6 ASN 176 HD21 0.03 -0.03 0.02 -0.04 7.03 7.00 2dnkA6 ASN 176 HD22 0.03 0.03 0.03 -0.04 7.74 7.79 2dnkA6 ILE 177 H -0.10 0.15 0.17 -0.55 8.25 7.92 2dnkA6 ILE 177 HA -0.37 0.29 1.09 -0.75 4.18 4.44 2dnkA6 ILE 177 HB -0.10 -0.04 0.10 -0.04 1.89 1.80 2dnkA6 ILE 177 HG12 -0.46 0.11 -0.11 -0.04 1.49 0.98 2dnkA6 ILE 177 HG13 -0.18 -0.00 -0.04 -0.04 1.21 0.95 2dnkA6 ILE 177 HG23 -0.11 -0.05 -0.18 -0.04 0.93 0.55 2dnkA6 ILE 177 HD13 -0.04 -0.00 0.04 -0.04 0.88 0.83 2dnkA6 GLU 178 H -0.05 0.59 -0.04 -0.55 8.60 8.56 2dnkA6 GLU 178 HA -0.01 0.10 0.51 -0.75 4.29 4.14 2dnkA6 GLU 178 HB2 0.05 -0.01 -0.30 -0.04 2.09 1.79 2dnkA6 GLU 178 HB3 0.03 -0.02 -0.14 -0.04 1.99 1.82 2dnkA6 GLU 178 HG2 0.04 -0.15 -0.56 -0.04 2.34 1.63 2dnkA6 GLU 178 HG3 0.05 0.12 -0.11 -0.04 2.34 2.36 2dnkA6 GLU 179 H -0.01 0.23 0.04 -0.55 8.60 8.31 2dnkA6 GLU 179 HA -0.01 0.10 0.50 -0.75 4.29 4.12 2dnkA6 GLU 179 HB2 0.00 0.18 -0.04 -0.04 2.09 2.19 2dnkA6 GLU 179 HB3 0.02 -0.09 -0.10 -0.04 1.99 1.77 2dnkA6 GLU 179 HG2 0.00 -0.02 -0.11 -0.04 2.34 2.17 2dnkA6 GLU 179 HG3 0.01 -0.03 -0.46 -0.04 2.34 1.82 2dnkA6 CYS 180 H -0.02 0.20 0.15 -0.55 8.50 8.28 2dnkA6 CYS 180 HA -0.03 0.25 1.14 -0.75 4.58 5.19 2dnkA6 CYS 180 HB2 -0.08 0.01 0.00 -0.04 2.97 2.86 2dnkA6 CYS 180 HB3 -0.05 -0.02 0.09 -0.04 2.97 2.95 2dnkA6 THR 181 H -0.00 0.65 0.38 -0.55 8.28 8.76 2dnkA6 THR 181 HA 0.01 0.07 0.69 -0.75 4.39 4.41 2dnkA6 THR 181 HB 0.10 -0.02 -0.03 -0.04 4.32 4.33 2dnkA6 THR 181 HG23 0.07 -0.04 -0.06 -0.04 1.22 1.15 2dnkA6 ILE 182 H 0.02 0.19 0.19 -0.55 8.25 8.10 2dnkA6 ILE 182 HA -0.01 0.12 1.07 -0.75 4.18 4.62 2dnkA6 ILE 182 HB 0.00 0.01 0.03 -0.04 1.89 1.89 2dnkA6 ILE 182 HG12 -0.02 -0.06 -0.09 -0.04 1.49 1.28 2dnkA6 ILE 182 HG13 -0.02 -0.04 -0.06 -0.04 1.21 1.05 2dnkA6 ILE 182 HG23 -0.02 0.03 0.02 -0.04 0.93 0.92 2dnkA6 ILE 182 HD13 -0.07 0.04 -0.24 -0.04 0.88 0.57 2dnkA6 LEU 183 H 0.00 0.55 0.36 -0.55 8.37 8.73 2dnkA6 LEU 183 HA 0.09 0.13 0.73 -0.75 4.35 4.54 2dnkA6 LEU 183 HB2 0.02 0.13 -0.08 -0.04 1.64 1.68 2dnkA6 LEU 183 HB3 0.08 -0.00 -0.11 -0.04 1.64 1.57 2dnkA6 LEU 183 HG 0.22 -0.07 -0.26 -0.04 1.64 1.49 2dnkA6 LEU 183 HD13 0.12 0.01 -0.15 -0.04 0.93 0.87 2dnkA6 LEU 183 HD23 0.27 0.02 -0.11 -0.04 0.89 1.03 2dnkA6 ARG 184 H 0.04 0.26 0.07 -0.55 8.46 8.28 2dnkA6 ARG 184 HA 0.02 0.09 0.62 -0.75 4.34 4.31 2dnkA6 ARG 184 HB2 0.02 0.02 0.01 -0.04 1.90 1.90 2dnkA6 ARG 184 HB3 0.01 -0.02 -0.41 -0.04 1.80 1.35 2dnkA6 ARG 184 HG2 0.01 -0.05 -0.26 -0.04 1.67 1.33 2dnkA6 ARG 184 HG3 0.01 -0.09 -0.72 -0.04 1.67 0.84 2dnkA6 ARG 184 HD2 0.01 0.01 -0.10 -0.04 3.22 3.10 2dnkA6 ARG 184 HD3 0.01 0.14 -0.13 -0.04 3.22 3.19 2dnkA6 GLY 185 H 0.02 0.28 -0.02 -0.55 8.43 8.17 2dnkA6 GLY 185 HA2 0.02 0.03 0.37 -0.51 4.01 3.93 2dnkA6 GLY 185 HA3 0.02 0.06 0.38 -0.51 4.01 3.96 2dnkA6 PRO 186 HA 0.01 0.01 0.37 -0.51 4.44 4.31 2dnkA6 PRO 186 HB2 0.01 0.06 -0.05 -0.04 2.28 2.26 2dnkA6 PRO 186 HB3 0.01 0.01 0.11 -0.04 2.02 2.11 2dnkA6 PRO 186 HG2 0.01 0.06 0.07 -0.04 2.03 2.13 2dnkA6 PRO 186 HG3 0.01 0.04 0.10 -0.04 2.03 2.14 2dnkA6 PRO 186 HD2 0.01 0.13 0.18 -0.04 3.68 3.96 2dnkA6 PRO 186 HD3 0.01 0.11 0.18 -0.04 3.65 3.92 2dnkA6 ASP 187 H 0.01 0.11 0.15 -0.55 8.40 8.11 2dnkA6 ASP 187 HA 0.00 0.01 0.31 -0.75 4.63 4.20 2dnkA6 ASP 187 HB2 0.00 0.10 -0.23 -0.04 2.71 2.55 2dnkA6 ASP 187 HB3 0.00 0.03 0.14 -0.04 2.70 2.83 2dnkA6 GLY 188 H 0.01 0.02 -0.36 -0.55 8.43 7.55 2dnkA6 GLY 188 HA2 0.01 0.11 0.17 -0.51 4.01 3.79 2dnkA6 GLY 188 HA3 0.01 -0.07 0.29 -0.51 4.01 3.72 2dnkA6 ASN 189 H 0.01 0.42 -0.49 -0.55 8.53 7.91 2dnkA6 ASN 189 HA 0.00 0.12 0.97 -0.75 4.76 5.10 2dnkA6 ASN 189 HB2 0.01 0.14 -0.13 -0.04 2.88 2.86 2dnkA6 ASN 189 HB3 0.01 -0.08 -0.00 -0.04 2.79 2.67 2dnkA6 ASN 189 HD21 0.00 0.11 -0.01 -0.04 7.03 7.10 2dnkA6 ASN 189 HD22 0.00 -0.06 0.02 -0.04 7.74 7.67 2dnkA6 SER 190 H 0.00 0.18 0.09 -0.55 8.46 8.19 2dnkA6 SER 190 HA 0.01 0.19 0.52 -0.75 4.49 4.45 2dnkA6 SER 190 HB2 -0.00 0.04 0.14 -0.04 3.95 4.09 2dnkA6 SER 190 HB3 -0.00 -0.02 0.09 -0.04 3.93 3.95 2dnkA6 LYS 191 H 0.01 0.48 0.29 -0.55 8.42 8.64 2dnkA6 LYS 191 HA 0.01 0.24 0.82 -0.75 4.32 4.63 2dnkA6 LYS 191 HB2 0.03 -0.03 0.06 -0.04 1.87 1.89 2dnkA6 LYS 191 HB3 0.02 0.01 0.19 -0.04 1.79 1.97 2dnkA6 LYS 191 HG2 0.01 0.09 0.03 -0.04 1.46 1.55 2dnkA6 LYS 191 HG3 0.02 -0.13 0.03 -0.04 1.46 1.34 2dnkA6 LYS 191 HD2 0.03 -0.05 -0.00 -0.04 1.69 1.63 2dnkA6 LYS 191 HD3 0.03 0.01 0.02 -0.04 1.68 1.71 2dnkA6 LYS 191 HE2 0.02 0.04 0.02 -0.04 2.99 3.03 2dnkA6 LYS 191 HE3 0.02 -0.04 0.07 -0.04 2.99 2.99 2dnkA6 GLY 192 H -0.01 0.11 -0.51 -0.55 8.43 7.48 2dnkA6 GLY 192 HA2 -0.03 0.00 -0.02 -0.51 4.01 3.45 2dnkA6 GLY 192 HA3 -0.02 0.17 0.26 -0.51 4.01 3.91 2dnkA6 CYS 193 H -0.04 0.11 -0.09 -0.55 8.50 7.93 2dnkA6 CYS 193 HA -0.23 0.41 0.84 -0.75 4.58 4.85 2dnkA6 CYS 193 HB2 0.01 -0.10 -0.09 -0.04 2.97 2.75 2dnkA6 CYS 193 HB3 -0.03 -0.01 0.07 -0.04 2.97 2.96 2dnkA6 ALA 194 H -0.42 0.61 0.41 -0.55 8.40 8.45 2dnkA6 ALA 194 HA -0.10 -0.06 0.67 -0.75 4.34 4.09 2dnkA6 ALA 194 HB3 -0.13 0.05 -0.02 -0.04 1.41 1.26 2dnkA6 PHE 195 H 0.06 0.76 0.37 -0.55 8.34 8.98 2dnkA6 PHE 195 HA 0.03 0.41 1.16 -0.75 4.62 5.46 2dnkA6 PHE 195 HB2 0.02 -0.04 0.05 -0.04 3.15 3.14 2dnkA6 PHE 195 HB3 0.04 -0.02 -0.07 -0.04 3.06 2.97 2dnkA6 PHE 195 HD2 0.10 0.01 -0.28 -0.04 7.28 7.07 2dnkA6 PHE 195 HE2 0.08 -0.01 -0.12 -0.04 7.38 7.29 2dnkA6 PHE 195 HZ -0.06 0.01 -0.08 -0.04 7.32 7.14 2dnkA6 VAL 196 H 0.15 0.69 0.31 -0.55 8.24 8.85 2dnkA6 VAL 196 HA -0.00 0.15 1.13 -0.75 4.13 4.65 2dnkA6 VAL 196 HB 0.18 0.01 0.09 -0.04 2.12 2.35 2dnkA6 VAL 196 HG13 0.04 0.02 -0.12 -0.04 0.97 0.87 2dnkA6 VAL 196 HG23 -0.86 -0.02 -0.24 -0.04 0.95 -0.21 2dnkA6 LYS 197 H 0.06 0.70 0.35 -0.55 8.42 8.98 2dnkA6 LYS 197 HA 0.21 0.37 0.96 -0.75 4.32 5.11 2dnkA6 LYS 197 HB2 0.07 0.03 0.07 -0.04 1.87 2.00 2dnkA6 LYS 197 HB3 0.05 -0.26 0.11 -0.04 1.79 1.65 2dnkA6 LYS 197 HG2 0.11 0.18 -0.03 -0.04 1.46 1.68 2dnkA6 LYS 197 HG3 0.10 -0.11 -0.40 -0.04 1.46 1.01 2dnkA6 LYS 197 HD2 0.04 -0.02 -0.15 -0.04 1.69 1.52 2dnkA6 LYS 197 HD3 0.05 0.04 -0.08 -0.04 1.68 1.64 2dnkA6 LYS 197 HE2 0.03 -0.07 -0.09 -0.04 2.99 2.82 2dnkA6 LYS 197 HE3 0.03 0.00 -0.10 -0.04 2.99 2.88 2dnkA6 TYR 198 H 0.30 0.45 0.28 -0.55 8.29 8.77 2dnkA6 TYR 198 HA 0.08 0.26 1.03 -0.75 4.56 5.18 2dnkA6 TYR 198 HB2 0.11 0.06 0.07 -0.04 3.06 3.25 2dnkA6 TYR 198 HB3 0.10 -0.17 0.09 -0.04 2.98 2.96 2dnkA6 TYR 198 HD2 0.12 -0.14 -0.32 -0.04 7.15 6.77 2dnkA6 TYR 198 HE2 0.25 -0.10 -0.08 -0.04 6.85 6.88 2dnkA6 SER 199 H 0.18 0.27 0.07 -0.55 8.46 8.43 2dnkA6 SER 199 HA 0.08 0.14 0.51 -0.75 4.49 4.47 2dnkA6 SER 199 HB2 0.06 0.04 0.02 -0.04 3.95 4.03 2dnkA6 SER 199 HB3 0.06 0.02 -0.01 -0.04 3.93 3.96 2dnkA6 SER 200 H 0.19 0.10 0.08 -0.55 8.46 8.28 2dnkA6 SER 200 HA 0.11 0.27 0.79 -0.75 4.49 4.90 2dnkA6 SER 200 HB2 0.09 0.08 -0.15 -0.04 3.95 3.93 2dnkA6 SER 200 HB3 0.11 -0.14 -0.02 -0.04 3.93 3.84 2dnkA6 HIS 201 H 0.17 0.21 0.11 -0.55 8.41 8.35 2dnkA6 HIS 201 HA 0.11 0.19 0.40 -0.75 4.63 4.58 2dnkA6 HIS 201 HB2 0.00 0.05 0.15 -0.04 3.26 3.42 2dnkA6 HIS 201 HB3 0.01 -0.08 0.15 -0.04 3.20 3.24 2dnkA6 HIS 201 HD2 0.14 -0.16 -0.23 -0.04 6.97 6.68 2dnkA6 HIS 201 HE1 -0.40 0.32 -0.37 -0.04 7.75 7.26 2dnkA6 ALA 202 H 0.14 0.11 -0.05 -0.55 8.40 8.05 2dnkA6 ALA 202 HA 0.07 0.10 0.33 -0.75 4.34 4.08 2dnkA6 ALA 202 HB3 0.05 0.04 0.05 -0.04 1.41 1.51 2dnkA6 GLU 203 H 0.12 0.03 -0.25 -0.55 8.60 7.96 2dnkA6 GLU 203 HA 0.12 0.07 0.34 -0.75 4.29 4.07 2dnkA6 GLU 203 HB2 0.24 -0.01 0.15 -0.04 2.09 2.43 2dnkA6 GLU 203 HB3 0.38 0.02 0.04 -0.04 1.99 2.39 2dnkA6 GLU 203 HG2 0.16 -0.05 0.11 -0.04 2.34 2.51 2dnkA6 GLU 203 HG3 0.16 0.13 0.10 -0.04 2.34 2.68 2dnkA6 ALA 204 H 0.06 0.40 -0.17 -0.55 8.40 8.15 2dnkA6 ALA 204 HA -1.18 0.00 0.38 -0.75 4.34 2.79 2dnkA6 ALA 204 HB3 -0.09 0.01 0.10 -0.04 1.41 1.40 2dnkA6 GLN 205 H 0.16 0.65 0.00 -0.55 8.47 8.73 2dnkA6 GLN 205 HA 0.03 -0.02 0.38 -0.75 4.36 4.00 2dnkA6 GLN 205 HB2 0.32 -0.03 0.08 -0.04 2.15 2.47 2dnkA6 GLN 205 HB3 0.08 0.08 0.11 -0.04 2.02 2.26 2dnkA6 GLN 205 HG2 0.09 -0.01 0.01 -0.04 2.40 2.45 2dnkA6 GLN 205 HG3 0.05 -0.00 -0.06 -0.04 2.39 2.34 2dnkA6 GLN 205 HE21 0.04 -0.05 0.10 -0.04 6.97 7.02 2dnkA6 GLN 205 HE22 0.13 0.01 0.06 -0.04 7.69 7.85 2dnkA6 ALA 206 H -0.01 0.51 -0.20 -0.55 8.40 8.15 2dnkA6 ALA 206 HA -0.08 -0.01 0.37 -0.75 4.34 3.87 2dnkA6 ALA 206 HB3 0.01 0.01 0.05 -0.04 1.41 1.45 2dnkA6 ALA 207 H -0.17 0.50 -0.09 -0.55 8.40 8.10 2dnkA6 ALA 207 HA -0.48 0.03 0.40 -0.75 4.34 3.54 2dnkA6 ALA 207 HB3 -0.13 0.00 0.11 -0.04 1.41 1.35 2dnkA6 ILE 208 H -0.25 0.54 -0.18 -0.55 8.25 7.81 2dnkA6 ILE 208 HA -0.20 -0.08 0.43 -0.75 4.18 3.58 2dnkA6 ILE 208 HB -0.16 0.11 0.28 -0.04 1.89 2.08 2dnkA6 ILE 208 HG12 -0.34 0.03 -0.09 -0.04 1.49 1.05 2dnkA6 ILE 208 HG13 -0.33 0.07 -0.02 -0.04 1.21 0.89 2dnkA6 ILE 208 HG23 -0.07 -0.03 0.02 -0.04 0.93 0.81 2dnkA6 ILE 208 HD13 -0.75 -0.06 -0.12 -0.04 0.88 -0.09 2dnkA6 ASN 209 H -0.11 0.42 0.11 -0.55 8.53 8.41 2dnkA6 ASN 209 HA -0.09 0.10 0.34 -0.75 4.76 4.36 2dnkA6 ASN 209 HB2 -0.05 -0.07 0.11 -0.04 2.88 2.83 2dnkA6 ASN 209 HB3 -0.09 0.02 0.09 -0.04 2.79 2.77 2dnkA6 ASN 209 HD21 -0.09 0.02 -0.20 -0.04 7.03 6.72 2dnkA6 ASN 209 HD22 -0.06 -0.05 -0.10 -0.04 7.74 7.49 2dnkA6 ALA 210 H -0.26 0.46 -0.35 -0.55 8.40 7.70 2dnkA6 ALA 210 HA -0.24 -0.05 0.35 -0.75 4.34 3.65 2dnkA6 ALA 210 HB3 -0.87 -0.05 0.08 -0.04 1.41 0.53 2dnkA6 LEU 211 H -0.30 0.49 -0.25 -0.55 8.37 7.76 2dnkA6 LEU 211 HA -0.14 0.04 0.85 -0.75 4.35 4.34 2dnkA6 LEU 211 HB2 -0.29 -0.05 0.22 -0.04 1.64 1.48 2dnkA6 LEU 211 HB3 -0.20 -0.17 0.01 -0.04 1.64 1.24 2dnkA6 LEU 211 HG -0.43 0.14 0.02 -0.04 1.64 1.33 2dnkA6 LEU 211 HD13 -0.73 -0.05 -0.07 -0.04 0.93 0.04 2dnkA6 LEU 211 HD23 -0.01 0.00 -0.11 -0.04 0.89 0.73 2dnkA6 HIS 212 H -0.09 0.24 0.25 -0.55 8.41 8.26 2dnkA6 HIS 212 HA -0.11 -0.12 0.21 -0.75 4.63 3.86 2dnkA6 HIS 212 HB2 -0.13 -0.19 0.10 -0.04 3.26 2.99 2dnkA6 HIS 212 HB3 -0.15 0.15 0.04 -0.04 3.20 3.20 2dnkA6 HIS 212 HD2 -0.08 -0.01 -0.12 -0.04 6.97 6.71 2dnkA6 HIS 212 HE1 -0.03 0.00 0.02 -0.04 7.75 7.69 2dnkA6 GLY 213 H -0.16 0.34 0.15 -0.55 8.43 8.21 2dnkA6 GLY 213 HA2 -0.26 -0.06 0.35 -0.51 4.01 3.54 2dnkA6 GLY 213 HA3 -0.46 0.05 0.47 -0.51 4.01 3.57 2dnkA6 SER 214 H -0.13 0.41 -0.47 -0.55 8.46 7.72 2dnkA6 SER 214 HA -0.08 0.08 0.79 -0.75 4.49 4.52 2dnkA6 SER 214 HB2 -0.11 0.23 -0.16 -0.04 3.95 3.86 2dnkA6 SER 214 HB3 -0.08 -0.18 0.30 -0.04 3.93 3.92 2dnkA6 GLN 215 H -0.05 0.24 0.18 -0.55 8.47 8.29 2dnkA6 GLN 215 HA -0.02 0.23 0.78 -0.75 4.36 4.59 2dnkA6 GLN 215 HB2 -0.02 -0.02 0.05 -0.04 2.15 2.12 2dnkA6 GLN 215 HB3 -0.01 -0.11 0.09 -0.04 2.02 1.95 2dnkA6 GLN 215 HG2 -0.01 0.04 -0.02 -0.04 2.40 2.37 2dnkA6 GLN 215 HG3 -0.01 0.07 -0.04 -0.04 2.39 2.37 2dnkA6 GLN 215 HE21 0.00 0.05 0.00 -0.04 6.97 6.98 2dnkA6 GLN 215 HE22 0.02 -0.04 -0.02 -0.04 7.69 7.61 2dnkA6 THR 216 H -0.01 0.19 0.04 -0.55 8.28 7.95 2dnkA6 THR 216 HA -0.01 0.02 0.85 -0.75 4.39 4.50 2dnkA6 THR 216 HB -0.01 -0.04 0.04 -0.04 4.32 4.26 2dnkA6 THR 216 HG23 -0.01 0.02 -0.48 -0.04 1.22 0.71 2dnkA6 MET 217 H -0.01 0.11 0.04 -0.55 8.47 8.07 2dnkA6 MET 217 HA 0.00 -0.02 0.30 -0.75 4.52 4.05 2dnkA6 MET 217 HB2 -0.01 0.14 0.08 -0.04 2.15 2.33 2dnkA6 MET 217 HB3 -0.01 -0.04 -0.01 -0.04 2.03 1.93 2dnkA6 MET 217 HG2 -0.00 -0.06 0.08 -0.04 2.63 2.60 2dnkA6 MET 217 HG3 -0.01 0.15 0.13 -0.04 2.56 2.79 2dnkA6 MET 217 HE3 0.03 0.00 -0.05 -0.04 2.10 2.04 2dnkA6 PRO 218 HA -0.00 0.13 0.50 -0.51 4.44 4.56 2dnkA6 PRO 218 HB2 0.00 0.02 0.07 -0.04 2.28 2.34 2dnkA6 PRO 218 HB3 0.00 0.05 0.12 -0.04 2.02 2.15 2dnkA6 PRO 218 HG2 0.00 -0.05 0.16 -0.04 2.03 2.10 2dnkA6 PRO 218 HG3 0.00 0.01 0.10 -0.04 2.03 2.10 2dnkA6 PRO 218 HD2 0.00 0.01 0.20 -0.04 3.68 3.85 2dnkA6 PRO 218 HD3 0.00 0.14 0.17 -0.04 3.65 3.93 2dnkA6 GLY 219 H -0.00 0.32 0.15 -0.55 8.43 8.35 2dnkA6 GLY 219 HA2 -0.00 -0.02 0.33 -0.51 4.01 3.81 2dnkA6 GLY 219 HA3 -0.00 0.15 0.84 -0.51 4.01 4.48 2dnkA6 ALA 220 H -0.00 0.12 -0.50 -0.55 8.40 7.47 2dnkA6 ALA 220 HA -0.00 -0.00 0.42 -0.75 4.34 4.00 2dnkA6 ALA 220 HB3 -0.01 -0.00 -0.02 -0.04 1.41 1.34 2dnkA6 SER 221 H -0.00 0.06 0.18 -0.55 8.46 8.15 2dnkA6 SER 221 HA -0.00 0.19 0.66 -0.75 4.49 4.58 2dnkA6 SER 221 HB2 -0.00 0.01 0.09 -0.04 3.95 4.00 2dnkA6 SER 221 HB3 -0.00 0.02 0.07 -0.04 3.93 3.98 2dnkA6 SER 222 H -0.00 -0.06 -0.02 -0.55 8.46 7.83 2dnkA6 SER 222 HA -0.00 0.17 0.81 -0.75 4.49 4.71 2dnkA6 SER 222 HB2 0.01 -0.10 0.08 -0.04 3.95 3.90 2dnkA6 SER 222 HB3 0.01 0.15 -0.00 -0.04 3.93 4.05 2dnkA6 SER 223 H -0.01 0.08 0.12 -0.55 8.46 8.10 2dnkA6 SER 223 HA -0.02 0.10 0.43 -0.75 4.49 4.25 2dnkA6 SER 223 HB2 -0.05 -0.06 0.10 -0.04 3.95 3.89 2dnkA6 SER 223 HB3 -0.06 -0.00 0.00 -0.04 3.93 3.82 2dnkA6 LEU 224 H -0.01 0.59 0.28 -0.55 8.37 8.67 2dnkA6 LEU 224 HA 0.00 0.11 0.38 -0.75 4.35 4.09 2dnkA6 LEU 224 HB2 -0.01 -0.06 0.01 -0.04 1.64 1.55 2dnkA6 LEU 224 HB3 -0.01 0.03 -0.06 -0.04 1.64 1.56 2dnkA6 LEU 224 HG -0.00 -0.01 -0.34 -0.04 1.64 1.25 2dnkA6 LEU 224 HD13 -0.01 0.02 -0.02 -0.04 0.93 0.88 2dnkA6 LEU 224 HD23 -0.07 -0.01 -0.20 -0.04 0.89 0.57 2dnkA6 VAL 225 H -0.03 0.31 0.15 -0.55 8.24 8.11 2dnkA6 VAL 225 HA -0.03 0.17 0.95 -0.75 4.13 4.46 2dnkA6 VAL 225 HB -0.13 -0.11 0.07 -0.04 2.12 1.91 2dnkA6 VAL 225 HG13 -0.12 -0.01 -0.11 -0.04 0.97 0.68 2dnkA6 VAL 225 HG23 0.02 0.07 -0.19 -0.04 0.95 0.81 2dnkA6 VAL 226 H -0.75 0.24 0.04 -0.55 8.24 7.22 2dnkA6 VAL 226 HA -0.22 0.40 1.11 -0.75 4.13 4.66 2dnkA6 VAL 226 HB -0.14 -0.01 0.19 -0.04 2.12 2.11 2dnkA6 VAL 226 HG13 -0.07 -0.00 -0.18 -0.04 0.97 0.67 2dnkA6 VAL 226 HG23 -0.08 0.01 -0.22 -0.04 0.95 0.62 2dnkA6 LYS 227 H -0.14 0.53 0.22 -0.55 8.42 8.47 2dnkA6 LYS 227 HA -0.32 0.16 0.94 -0.75 4.32 4.35 2dnkA6 LYS 227 HB2 0.02 0.00 0.08 -0.04 1.87 1.93 2dnkA6 LYS 227 HB3 -0.14 -0.00 -0.10 -0.04 1.79 1.50 2dnkA6 LYS 227 HG2 0.14 -0.03 0.03 -0.04 1.46 1.56 2dnkA6 LYS 227 HG3 0.13 0.15 -0.13 -0.04 1.46 1.57 2dnkA6 LYS 227 HD2 0.03 0.02 -0.05 -0.04 1.69 1.65 2dnkA6 LYS 227 HD3 0.02 -0.03 -0.09 -0.04 1.68 1.54 2dnkA6 LYS 227 HE2 0.27 -0.04 -0.06 -0.04 2.99 3.12 2dnkA6 LYS 227 HE3 0.07 0.02 -0.04 -0.04 2.99 3.01 2dnkA6 PHE 228 H -0.26 0.12 0.14 -0.55 8.34 7.79 2dnkA6 PHE 228 HA 0.06 0.04 0.44 -0.75 4.62 4.41 2dnkA6 PHE 228 HB2 0.15 -0.02 0.01 -0.04 3.15 3.25 2dnkA6 PHE 228 HB3 0.15 0.05 0.02 -0.04 3.06 3.24 2dnkA6 PHE 228 HD2 0.02 -0.00 -0.02 -0.04 7.28 7.24 2dnkA6 PHE 228 HE2 -0.13 -0.01 0.00 -0.04 7.38 7.20 2dnkA6 PHE 228 HZ 0.16 -0.03 -0.01 -0.04 7.32 7.40 2dnkA6 ALA 229 H 0.14 0.56 0.34 -0.55 8.40 8.89 2dnkA6 ALA 229 HA 0.05 0.12 0.81 -0.75 4.34 4.57 2dnkA6 ALA 229 HB3 0.20 -0.01 -0.07 -0.04 1.41 1.49 2dnkA6 ASP 230 H -0.09 0.09 0.12 -0.55 8.40 7.97 2dnkA6 ASP 230 HA -0.27 0.14 0.57 -0.75 4.63 4.32 2dnkA6 ASP 230 HB2 -0.06 -0.01 0.05 -0.04 2.71 2.66 2dnkA6 ASP 230 HB3 -0.06 0.04 0.04 -0.04 2.70 2.67 2dnkA6 THR 231 H -0.05 0.21 0.13 -0.55 8.28 8.02 2dnkA6 THR 231 HA -0.07 0.15 0.84 -0.75 4.39 4.56 2dnkA6 THR 231 HB 0.00 -0.01 0.07 -0.04 4.32 4.34 2dnkA6 THR 231 HG23 -0.02 -0.01 -0.10 -0.04 1.22 1.04 2dnkA6 ASP 232 H -0.05 0.23 0.10 -0.55 8.40 8.14 2dnkA6 ASP 232 HA -0.02 0.16 0.93 -0.75 4.63 4.95 2dnkA6 ASP 232 HB2 -0.03 0.01 -0.12 -0.04 2.71 2.54 2dnkA6 ASP 232 HB3 -0.03 -0.02 0.02 -0.04 2.70 2.63 2dnkA6 LYS 233 H -0.01 0.18 0.14 -0.55 8.42 8.17 2dnkA6 LYS 233 HA -0.02 0.17 0.93 -0.75 4.32 4.65 2dnkA6 LYS 233 HB2 -0.01 0.00 0.10 -0.04 1.87 1.93 2dnkA6 LYS 233 HB3 -0.01 -0.02 -0.04 -0.04 1.79 1.67 2dnkA6 LYS 233 HG2 -0.01 -0.07 0.03 -0.04 1.46 1.37 2dnkA6 LYS 233 HG3 -0.01 0.22 -0.21 -0.04 1.46 1.42 2dnkA6 LYS 233 HD2 -0.00 0.00 -0.03 -0.04 1.69 1.62 2dnkA6 LYS 233 HD3 -0.01 -0.00 -0.02 -0.04 1.68 1.62 2dnkA6 LYS 233 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.91 2dnkA6 LYS 233 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94 2dnkA6 GLU 234 H -0.01 0.09 0.14 -0.55 8.60 8.28 2dnkA6 GLU 234 HA -0.01 0.09 0.47 -0.75 4.29 4.08 2dnkA6 GLU 234 HB2 -0.01 0.02 0.10 -0.04 2.09 2.15 2dnkA6 GLU 234 HB3 -0.01 -0.00 0.08 -0.04 1.99 2.02 2dnkA6 GLU 234 HG2 -0.01 -0.02 -0.19 -0.04 2.34 2.09 2dnkA6 GLU 234 HG3 -0.01 -0.01 0.03 -0.04 2.34 2.31 2dnkA6 SER 235 H -0.01 0.19 0.09 -0.55 8.46 8.19 2dnkA6 SER 235 HA -0.00 0.02 0.48 -0.75 4.49 4.23 2dnkA6 SER 235 HB2 -0.00 -0.04 0.01 -0.04 3.95 3.88 2dnkA6 SER 235 HB3 -0.01 0.17 -0.10 -0.04 3.93 3.96 2dnkA6 GLY 236 H -0.00 0.17 -0.02 -0.55 8.43 8.03 2dnkA6 GLY 236 HA2 -0.00 0.16 0.77 -0.51 4.01 4.43 2dnkA6 GLY 236 HA3 -0.00 0.03 0.33 -0.51 4.01 3.86 2dnkA6 PRO 237 HA -0.00 0.14 0.50 -0.51 4.44 4.56 2dnkA6 PRO 237 HB2 -0.00 0.02 -0.04 -0.04 2.28 2.22 2dnkA6 PRO 237 HB3 -0.00 0.05 0.07 -0.04 2.02 2.10 2dnkA6 PRO 237 HG2 -0.00 -0.08 0.12 -0.04 2.03 2.03 2dnkA6 PRO 237 HG3 -0.00 0.10 0.04 -0.04 2.03 2.13 2dnkA6 PRO 237 HD2 -0.00 0.15 0.11 -0.04 3.68 3.90 2dnkA6 PRO 237 HD3 -0.00 0.10 -0.11 -0.04 3.65 3.60 2dnkA6 SER 238 H -0.00 0.10 0.01 -0.55 8.46 8.02 2dnkA6 SER 238 HA -0.00 0.03 0.26 -0.75 4.49 4.02 2dnkA6 SER 238 HB2 -0.00 -0.03 -0.29 -0.04 3.95 3.58 2dnkA6 SER 238 HB3 -0.00 0.23 0.22 -0.04 3.93 4.33 2dnkA6 SER 239 H -0.00 -0.05 -0.08 -0.55 8.46 7.78 2dnkA6 SER 239 HA -0.00 0.06 0.30 -0.75 4.49 4.10 2dnkA6 SER 239 HB2 -0.00 -0.03 0.08 -0.04 3.95 3.95 2dnkA6 SER 239 HB3 -0.00 0.05 -0.02 -0.04 3.93 3.91 2dnkA6 GLY 240 H -0.00 0.18 0.10 -0.55 8.43 8.17 2dnkA6 GLY 240 HA2 -0.00 0.23 0.71 -0.51 4.01 4.44 2dnkA6 GLY 240 HA3 -0.00 0.08 0.17 -0.51 4.01 3.75