============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. PHE 6 1.000 -2.466 -13.050 0.554 -99.200 -91.000 HIS 11 0.900 1.667 -11.899 5.920 -99.200 -91.000 HIS 14 0.900 -6.574 -8.730 14.218 -99.200 -91.000 PHE 27 1.000 12.108 -5.142 4.832 -99.200 -91.000 TYR 34 0.840 6.851 5.336 1.807 -99.200 -91.000 PHE 49 1.000 16.967 -8.430 9.598 -99.200 -91.000 HIS 65 0.900 1.655 7.693 4.166 -99.200 -91.000 PHE 83 1.000 11.907 0.727 17.794 -99.200 -91.000 PHE 99 1.000 21.297 12.399 21.044 -99.200 -91.000 HIS 115 0.900 24.346 2.016 20.635 -99.200 -91.000 PHE 127 1.000 20.873 8.708 9.620 -99.200 -91.000 HIS 130 0.900 26.567 9.005 20.032 -99.200 -91.000 HIS 133 0.900 26.668 3.547 28.479 -99.200 -91.000 PHE 142 1.000 26.155 12.089 23.608 -99.200 -91.000 PHE 150 1.000 24.572 15.330 20.043 -99.200 -91.000 TYR 162 0.840 21.142 12.595 37.022 -99.200 -91.000 TRP 178 1.040 9.224 9.518 13.638 -99.200 -91.000 TRP6 178 1.020 7.056 8.787 14.243 -99.200 -91.000 PHE 188 1.000 2.021 3.575 29.445 -99.200 -91.000 PHE 193 1.000 6.780 5.143 30.692 -99.200 -91.000 PHE 201 1.000 4.174 15.297 23.096 -99.200 -91.000 HIS 207 0.900 8.137 22.038 12.221 -99.200 -91.000 PHE 214 1.000 6.719 0.195 17.379 -99.200 -91.000 PHE 218 1.000 -5.161 -3.618 21.208 -99.200 -91.000 TYR 220 0.840 -9.262 -0.576 29.662 -99.200 -91.000 TRP 225 1.040 -0.720 7.653 28.394 -99.200 -91.000 TRP6 225 1.020 0.567 8.163 26.479 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dkpA1 SER 137 HA 0.01 0.08 0.23 -0.75 4.49 4.06 3dkpA1 SER 137 HB2 0.01 0.05 0.01 -0.04 3.95 3.98 3dkpA1 SER 137 HB3 0.01 0.10 0.08 -0.04 3.93 4.07 3dkpA1 MET 138 H 0.01 0.17 0.12 -0.55 8.47 8.22 3dkpA1 MET 138 HA 0.03 0.11 0.72 -0.75 4.52 4.62 3dkpA1 MET 138 HB2 -0.00 -0.01 0.15 -0.04 2.15 2.26 3dkpA1 MET 138 HB3 0.00 0.04 -0.06 -0.04 2.03 1.97 3dkpA1 MET 138 HG2 0.01 -0.00 0.07 -0.04 2.63 2.67 3dkpA1 MET 138 HG3 0.00 0.03 0.05 -0.04 2.56 2.60 3dkpA1 MET 138 HE3 0.01 0.01 0.01 -0.04 2.10 2.08 3dkpA1 LYS 139 H 0.01 0.16 -0.04 -0.55 8.42 8.01 3dkpA1 LYS 139 HA 0.02 0.07 0.46 -0.75 4.32 4.12 3dkpA1 LYS 139 HB2 0.02 0.06 0.12 -0.04 1.87 2.02 3dkpA1 LYS 139 HB3 0.04 0.06 -0.08 -0.04 1.79 1.77 3dkpA1 LYS 139 HG2 -0.02 0.01 0.03 -0.04 1.46 1.44 3dkpA1 LYS 139 HG3 -0.03 -0.03 0.04 -0.04 1.46 1.40 3dkpA1 LYS 139 HD2 0.01 0.02 -0.00 -0.04 1.69 1.67 3dkpA1 LYS 139 HD3 -0.01 -0.00 0.01 -0.04 1.68 1.63 3dkpA1 LYS 139 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.94 3dkpA1 LYS 139 HE3 0.00 0.01 0.04 -0.04 2.99 3.00 3dkpA1 ILE 140 H 0.04 0.27 -0.27 -0.55 8.25 7.74 3dkpA1 ILE 140 HA 0.06 0.06 0.36 -0.75 4.18 3.91 3dkpA1 ILE 140 HB 0.02 0.07 0.12 -0.04 1.89 2.07 3dkpA1 ILE 140 HG12 0.03 0.01 0.05 -0.04 1.49 1.54 3dkpA1 ILE 140 HG13 0.02 0.03 0.05 -0.04 1.21 1.27 3dkpA1 ILE 140 HG23 0.01 0.01 -0.07 -0.04 0.93 0.84 3dkpA1 ILE 140 HD13 0.03 -0.01 -0.03 -0.04 0.88 0.84 3dkpA1 ASN 141 H 0.04 0.74 -0.05 -0.55 8.53 8.72 3dkpA1 ASN 141 HA 0.01 0.04 0.51 -0.75 4.76 4.56 3dkpA1 ASN 141 HB2 0.04 0.03 0.21 -0.04 2.88 3.13 3dkpA1 ASN 141 HB3 0.02 -0.05 0.02 -0.04 2.79 2.74 3dkpA1 ASN 141 HD21 0.01 -0.03 -0.02 -0.04 7.03 6.95 3dkpA1 ASN 141 HD22 0.02 -0.05 0.00 -0.04 7.74 7.66 3dkpA1 PHE 142 H 0.18 0.60 -0.27 -0.55 8.34 8.30 3dkpA1 PHE 142 HA -0.04 -0.02 0.50 -0.75 4.62 4.29 3dkpA1 PHE 142 HB2 -0.03 0.00 0.12 -0.04 3.15 3.21 3dkpA1 PHE 142 HB3 -0.02 0.20 0.18 -0.04 3.06 3.38 3dkpA1 PHE 142 HD2 -0.03 0.03 -0.07 -0.04 7.28 7.18 3dkpA1 PHE 142 HE2 -0.04 -0.00 -0.03 -0.04 7.38 7.27 3dkpA1 PHE 142 HZ -0.06 -0.00 -0.02 -0.04 7.32 7.19 3dkpA1 LEU 143 H 0.15 0.47 -0.19 -0.55 8.37 8.26 3dkpA1 LEU 143 HA 0.01 -0.01 0.36 -0.75 4.35 3.96 3dkpA1 LEU 143 HB2 0.06 0.18 0.18 -0.04 1.64 2.02 3dkpA1 LEU 143 HB3 0.07 -0.02 -0.09 -0.04 1.64 1.55 3dkpA1 LEU 143 HG 0.17 0.12 -0.01 -0.04 1.64 1.88 3dkpA1 LEU 143 HD13 0.05 -0.02 -0.26 -0.04 0.93 0.66 3dkpA1 LEU 143 HD23 0.21 -0.02 -0.02 -0.04 0.89 1.01 3dkpA1 ARG 144 H -0.03 0.49 -0.13 -0.55 8.46 8.24 3dkpA1 ARG 144 HA -0.07 -0.03 0.36 -0.75 4.34 3.85 3dkpA1 ARG 144 HB2 -0.05 0.04 0.17 -0.04 1.90 2.02 3dkpA1 ARG 144 HB3 -0.09 0.10 0.09 -0.04 1.80 1.87 3dkpA1 ARG 144 HG2 -0.04 -0.06 -0.01 -0.04 1.67 1.52 3dkpA1 ARG 144 HG3 -0.02 0.08 0.04 -0.04 1.67 1.73 3dkpA1 ARG 144 HD2 -0.03 -0.04 0.00 -0.04 3.22 3.11 3dkpA1 ARG 144 HD3 -0.05 0.10 0.02 -0.04 3.22 3.25 3dkpA1 ASN 145 H -0.14 0.59 -0.13 -0.55 8.53 8.31 3dkpA1 ASN 145 HA -0.16 0.04 0.48 -0.75 4.76 4.37 3dkpA1 ASN 145 HB2 -0.13 0.08 0.17 -0.04 2.88 2.97 3dkpA1 ASN 145 HB3 -0.12 -0.05 0.02 -0.04 2.79 2.59 3dkpA1 ASN 145 HD21 -0.04 -0.08 0.02 -0.04 7.03 6.89 3dkpA1 ASN 145 HD22 -0.06 0.47 0.18 -0.04 7.74 8.30 3dkpA1 LYS 146 H -0.51 0.76 0.08 -0.55 8.42 8.19 3dkpA1 LYS 146 HA -0.38 -0.01 0.43 -0.75 4.32 3.61 3dkpA1 LYS 146 HB2 -1.32 -0.06 0.14 -0.04 1.87 0.59 3dkpA1 LYS 146 HB3 -1.15 0.10 0.12 -0.04 1.79 0.83 3dkpA1 LYS 146 HG2 -0.74 -0.04 -0.04 -0.04 1.46 0.60 3dkpA1 LYS 146 HG3 -0.64 0.01 -0.13 -0.04 1.46 0.65 3dkpA1 LYS 146 HD2 -0.27 0.00 0.07 -0.04 1.69 1.46 3dkpA1 LYS 146 HD3 -0.30 -0.03 0.03 -0.04 1.68 1.34 3dkpA1 LYS 146 HE2 -0.11 -0.00 0.02 -0.04 2.99 2.86 3dkpA1 LYS 146 HE3 -0.02 -0.03 0.01 -0.04 2.99 2.91 3dkpA1 HIS 147 H -0.27 0.48 -0.24 -0.55 8.41 7.84 3dkpA1 HIS 147 HA -0.12 0.13 0.69 -0.75 4.63 4.58 3dkpA1 HIS 147 HB2 -0.12 0.12 0.09 -0.04 3.26 3.32 3dkpA1 HIS 147 HB3 -0.09 -0.13 0.18 -0.04 3.20 3.11 3dkpA1 HIS 147 HD2 -0.11 0.04 0.07 -0.04 6.97 6.93 3dkpA1 HIS 147 HE1 -0.03 -0.04 -0.03 -0.04 7.75 7.60 3dkpA1 LYS 148 H -0.16 0.30 -0.47 -0.55 8.42 7.53 3dkpA1 LYS 148 HA -0.25 0.09 0.32 -0.75 4.32 3.73 3dkpA1 LYS 148 HB2 -0.03 0.15 0.12 -0.04 1.87 2.06 3dkpA1 LYS 148 HB3 -0.03 -0.20 0.23 -0.04 1.79 1.74 3dkpA1 LYS 148 HG2 -0.07 0.03 -0.33 -0.04 1.46 1.05 3dkpA1 LYS 148 HG3 -0.02 0.03 -0.12 -0.04 1.46 1.30 3dkpA1 LYS 148 HD2 -0.04 -0.12 0.01 -0.04 1.69 1.50 3dkpA1 LYS 148 HD3 -0.12 0.24 0.07 -0.04 1.68 1.82 3dkpA1 LYS 148 HE2 -0.07 -0.03 0.03 -0.04 2.99 2.88 3dkpA1 LYS 148 HE3 -0.08 0.09 0.02 -0.04 2.99 2.97 3dkpA1 ILE 149 H -0.16 0.39 -0.02 -0.55 8.25 7.92 3dkpA1 ILE 149 HA -0.10 0.08 0.60 -0.75 4.18 4.01 3dkpA1 ILE 149 HB -0.09 -0.06 0.18 -0.04 1.89 1.88 3dkpA1 ILE 149 HG12 -0.05 -0.01 -0.12 -0.04 1.49 1.27 3dkpA1 ILE 149 HG13 -0.03 -0.02 -0.21 -0.04 1.21 0.92 3dkpA1 ILE 149 HG23 -0.06 -0.02 -0.20 -0.04 0.93 0.61 3dkpA1 ILE 149 HD13 -0.03 -0.02 -0.15 -0.04 0.88 0.64 3dkpA1 HIS 150 H -0.03 0.80 0.47 -0.55 8.41 9.11 3dkpA1 HIS 150 HA -0.06 0.12 0.79 -0.75 4.63 4.72 3dkpA1 HIS 150 HB2 -0.16 -0.00 0.21 -0.04 3.26 3.27 3dkpA1 HIS 150 HB3 -0.10 -0.04 -0.04 -0.04 3.20 2.98 3dkpA1 HIS 150 HD2 -0.04 0.00 -0.03 -0.04 6.97 6.85 3dkpA1 HIS 150 HE1 -0.03 -0.06 0.05 -0.04 7.75 7.66 3dkpA1 VAL 151 H 0.01 0.23 0.20 -0.55 8.24 8.13 3dkpA1 VAL 151 HA -0.04 0.37 1.12 -0.75 4.13 4.83 3dkpA1 VAL 151 HB -0.02 0.07 -0.05 -0.04 2.12 2.07 3dkpA1 VAL 151 HG13 -0.04 0.01 -0.31 -0.04 0.97 0.59 3dkpA1 VAL 151 HG23 -0.02 -0.00 -0.01 -0.04 0.95 0.87 3dkpA1 GLN 152 H -0.03 0.60 0.39 -0.55 8.47 8.89 3dkpA1 GLN 152 HA 0.01 0.17 0.83 -0.75 4.36 4.61 3dkpA1 GLN 152 HB2 0.01 -0.04 -0.02 -0.04 2.15 2.06 3dkpA1 GLN 152 HB3 0.03 -0.04 0.01 -0.04 2.02 1.97 3dkpA1 GLN 152 HG2 0.02 -0.00 0.07 -0.04 2.40 2.45 3dkpA1 GLN 152 HG3 0.02 0.06 0.10 -0.04 2.39 2.53 3dkpA1 GLN 152 HE21 0.05 -0.03 -0.03 -0.04 6.97 6.91 3dkpA1 GLN 152 HE22 0.03 0.02 -0.01 -0.04 7.69 7.69 3dkpA1 GLY 153 H 0.01 0.19 0.18 -0.55 8.43 8.25 3dkpA1 GLY 153 HA2 0.01 0.05 0.31 -0.51 4.01 3.87 3dkpA1 GLY 153 HA3 0.01 0.26 0.89 -0.51 4.01 4.65 3dkpA1 THR 154 H 0.01 0.32 0.12 -0.55 8.28 8.18 3dkpA1 THR 154 HA 0.00 0.13 1.00 -0.75 4.39 4.77 3dkpA1 THR 154 HB 0.01 -0.03 0.08 -0.04 4.32 4.34 3dkpA1 THR 154 HG23 0.00 -0.00 -0.10 -0.04 1.22 1.08 3dkpA1 ASP 155 H 0.00 0.08 0.12 -0.55 8.40 8.06 3dkpA1 ASP 155 HA -0.00 -0.02 0.29 -0.75 4.63 4.15 3dkpA1 ASP 155 HB2 0.01 -0.09 -0.45 -0.04 2.71 2.14 3dkpA1 ASP 155 HB3 0.01 0.14 0.23 -0.04 2.70 3.04 3dkpA1 LEU 156 H -0.01 -0.04 -0.19 -0.55 8.37 7.58 3dkpA1 LEU 156 HA -0.02 0.18 0.22 -0.75 4.35 3.98 3dkpA1 LEU 156 HB2 -0.02 -0.09 -0.07 -0.04 1.64 1.43 3dkpA1 LEU 156 HB3 -0.02 0.11 -0.17 -0.04 1.64 1.53 3dkpA1 LEU 156 HG -0.01 -0.11 -0.26 -0.04 1.64 1.22 3dkpA1 LEU 156 HD13 -0.01 -0.01 -0.18 -0.04 0.93 0.69 3dkpA1 LEU 156 HD23 -0.00 0.02 -0.42 -0.04 0.89 0.44 3dkpA1 PRO 157 HA -0.19 -0.01 0.49 -0.51 4.44 4.22 3dkpA1 PRO 157 HB2 -0.08 -0.01 -0.24 -0.04 2.28 1.91 3dkpA1 PRO 157 HB3 -0.51 0.03 -0.02 -0.04 2.02 1.47 3dkpA1 PRO 157 HG2 -0.03 0.02 -0.04 -0.04 2.03 1.93 3dkpA1 PRO 157 HG3 -0.26 0.10 0.06 -0.04 2.03 1.89 3dkpA1 PRO 157 HD2 -0.03 0.01 0.10 -0.04 3.68 3.72 3dkpA1 PRO 157 HD3 -0.04 0.25 0.21 -0.04 3.65 4.03 3dkpA1 ASP 158 H -0.04 0.05 0.11 -0.55 8.40 7.97 3dkpA1 ASP 158 HA -0.00 0.09 0.54 -0.75 4.63 4.50 3dkpA1 ASP 158 HB2 0.03 -0.05 0.07 -0.04 2.71 2.71 3dkpA1 ASP 158 HB3 0.02 0.07 0.05 -0.04 2.70 2.80 3dkpA1 PRO 159 HA 0.01 0.27 0.62 -0.51 4.44 4.83 3dkpA1 PRO 159 HB2 -0.01 0.02 -0.23 -0.04 2.28 2.03 3dkpA1 PRO 159 HB3 -0.02 -0.02 -0.16 -0.04 2.02 1.78 3dkpA1 PRO 159 HG2 0.02 -0.06 -0.03 -0.04 2.03 1.92 3dkpA1 PRO 159 HG3 -0.00 0.02 -0.02 -0.04 2.03 1.98 3dkpA1 PRO 159 HD2 0.01 -0.01 0.19 -0.04 3.68 3.82 3dkpA1 PRO 159 HD3 -0.01 0.21 0.13 -0.04 3.65 3.94 3dkpA1 ILE 160 H -0.00 0.57 0.27 -0.55 8.25 8.54 3dkpA1 ILE 160 HA 0.03 0.14 0.95 -0.75 4.18 4.55 3dkpA1 ILE 160 HB 0.02 -0.12 0.03 -0.04 1.89 1.78 3dkpA1 ILE 160 HG12 0.01 0.03 -0.02 -0.04 1.49 1.47 3dkpA1 ILE 160 HG13 -0.04 0.12 0.20 -0.04 1.21 1.46 3dkpA1 ILE 160 HG23 0.13 0.03 -0.09 -0.04 0.93 0.95 3dkpA1 ILE 160 HD13 -0.13 -0.03 -0.34 -0.04 0.88 0.35 3dkpA1 ALA 161 H 0.01 0.11 0.11 -0.55 8.40 8.08 3dkpA1 ALA 161 HA -0.03 0.19 0.61 -0.75 4.34 4.35 3dkpA1 ALA 161 HB3 0.03 -0.00 0.04 -0.04 1.41 1.44 3dkpA1 THR 162 H -0.04 0.13 0.04 -0.55 8.28 7.86 3dkpA1 THR 162 HA -0.18 0.29 0.94 -0.75 4.39 4.69 3dkpA1 THR 162 HB -0.00 0.03 0.12 -0.04 4.32 4.43 3dkpA1 THR 162 HG23 -0.01 0.04 -0.20 -0.04 1.22 1.01 3dkpA1 PHE 163 H -0.13 0.29 0.14 -0.55 8.34 8.10 3dkpA1 PHE 163 HA 0.02 0.13 0.53 -0.75 4.62 4.54 3dkpA1 PHE 163 HB2 0.03 0.08 0.05 -0.04 3.15 3.26 3dkpA1 PHE 163 HB3 0.02 0.02 0.02 -0.04 3.06 3.08 3dkpA1 PHE 163 HD2 0.02 0.09 -0.13 -0.04 7.28 7.22 3dkpA1 PHE 163 HE2 0.00 0.02 -0.30 -0.04 7.38 7.06 3dkpA1 PHE 163 HZ -0.08 -0.08 -0.14 -0.04 7.32 6.98 3dkpA1 GLN 164 H 0.11 0.09 -0.20 -0.55 8.47 7.92 3dkpA1 GLN 164 HA 0.10 0.12 0.44 -0.75 4.36 4.26 3dkpA1 GLN 164 HB2 0.05 -0.03 0.05 -0.04 2.15 2.17 3dkpA1 GLN 164 HB3 0.05 0.06 -0.02 -0.04 2.02 2.07 3dkpA1 GLN 164 HG2 0.05 0.06 0.01 -0.04 2.40 2.47 3dkpA1 GLN 164 HG3 0.07 0.04 0.01 -0.04 2.39 2.46 3dkpA1 GLN 164 HE21 0.10 0.10 0.04 -0.04 6.97 7.17 3dkpA1 GLN 164 HE22 0.07 0.03 -0.01 -0.04 7.69 7.74 3dkpA1 GLN 165 H 0.06 0.11 -0.21 -0.55 8.47 7.88 3dkpA1 GLN 165 HA 0.06 0.06 0.48 -0.75 4.36 4.20 3dkpA1 GLN 165 HB2 0.09 0.16 0.03 -0.04 2.15 2.39 3dkpA1 GLN 165 HB3 0.09 0.07 -0.01 -0.04 2.02 2.13 3dkpA1 GLN 165 HG2 0.04 0.00 0.09 -0.04 2.40 2.49 3dkpA1 GLN 165 HG3 0.02 -0.15 0.17 -0.04 2.39 2.39 3dkpA1 GLN 165 HE21 0.05 0.12 0.03 -0.04 6.97 7.13 3dkpA1 GLN 165 HE22 0.07 0.01 0.02 -0.04 7.69 7.74 3dkpA1 LEU 166 H 0.14 0.34 -0.47 -0.55 8.37 7.83 3dkpA1 LEU 166 HA 0.33 0.05 0.33 -0.75 4.35 4.31 3dkpA1 LEU 166 HB2 0.15 0.21 0.06 -0.04 1.64 2.03 3dkpA1 LEU 166 HB3 0.13 -0.02 -0.02 -0.04 1.64 1.69 3dkpA1 LEU 166 HG 0.17 -0.01 0.02 -0.04 1.64 1.77 3dkpA1 LEU 166 HD13 0.19 -0.00 -0.05 -0.04 0.93 1.03 3dkpA1 LEU 166 HD23 0.04 0.01 -0.09 -0.04 0.89 0.81 3dkpA1 ASP 167 H 0.10 0.35 -0.19 -0.55 8.40 8.12 3dkpA1 ASP 167 HA 0.08 0.03 0.73 -0.75 4.63 4.73 3dkpA1 ASP 167 HB2 0.06 -0.01 0.06 -0.04 2.71 2.78 3dkpA1 ASP 167 HB3 0.06 0.06 0.16 -0.04 2.70 2.94 3dkpA1 GLN 168 H 0.07 0.31 -0.08 -0.55 8.47 8.22 3dkpA1 GLN 168 HA 0.02 0.05 0.29 -0.75 4.36 3.97 3dkpA1 GLN 168 HB2 0.04 -0.00 0.19 -0.04 2.15 2.33 3dkpA1 GLN 168 HB3 0.02 -0.00 0.03 -0.04 2.02 2.03 3dkpA1 GLN 168 HG2 0.02 0.00 0.00 -0.04 2.40 2.39 3dkpA1 GLN 168 HG3 0.03 -0.03 0.00 -0.04 2.39 2.36 3dkpA1 GLN 168 HE21 0.03 -0.06 -0.09 -0.04 6.97 6.80 3dkpA1 GLN 168 HE22 0.03 0.02 -0.06 -0.04 7.69 7.64 3dkpA1 GLU 169 H 0.06 0.70 0.03 -0.55 8.60 8.85 3dkpA1 GLU 169 HA -0.12 0.14 0.60 -0.75 4.29 4.17 3dkpA1 GLU 169 HB2 -0.05 -0.04 0.01 -0.04 2.09 1.96 3dkpA1 GLU 169 HB3 -0.35 0.02 0.01 -0.04 1.99 1.62 3dkpA1 GLU 169 HG2 -0.04 0.00 -0.07 -0.04 2.34 2.19 3dkpA1 GLU 169 HG3 0.02 0.01 0.04 -0.04 2.34 2.37 3dkpA1 TYR 170 H 0.18 0.14 -0.02 -0.55 8.29 8.04 3dkpA1 TYR 170 HA 0.02 0.25 0.90 -0.75 4.56 4.98 3dkpA1 TYR 170 HB2 0.04 -0.05 0.02 -0.04 3.06 3.04 3dkpA1 TYR 170 HB3 0.03 0.05 0.06 -0.04 2.98 3.08 3dkpA1 TYR 170 HD2 0.02 -0.01 -0.04 -0.04 7.15 7.08 3dkpA1 TYR 170 HE2 -0.04 0.01 -0.12 -0.04 6.85 6.66 3dkpA1 LYS 171 H 0.11 0.23 -0.01 -0.55 8.42 8.19 3dkpA1 LYS 171 HA 0.06 0.06 0.41 -0.75 4.32 4.10 3dkpA1 LYS 171 HB2 0.04 0.01 -0.22 -0.04 1.87 1.66 3dkpA1 LYS 171 HB3 0.07 0.25 -0.37 -0.04 1.79 1.69 3dkpA1 LYS 171 HG2 0.05 -0.01 0.15 -0.04 1.46 1.61 3dkpA1 LYS 171 HG3 0.04 -0.05 0.07 -0.04 1.46 1.48 3dkpA1 LYS 171 HD2 0.03 0.01 -0.01 -0.04 1.69 1.68 3dkpA1 LYS 171 HD3 0.03 -0.08 0.01 -0.04 1.68 1.60 3dkpA1 LYS 171 HE2 0.02 0.02 -0.02 -0.04 2.99 2.97 3dkpA1 LYS 171 HE3 0.02 0.06 -0.08 -0.04 2.99 2.95 3dkpA1 ILE 172 H 0.11 0.17 -0.19 -0.55 8.25 7.80 3dkpA1 ILE 172 HA 0.07 0.09 0.39 -0.75 4.18 3.98 3dkpA1 ILE 172 HB 0.07 0.02 -0.08 -0.04 1.89 1.86 3dkpA1 ILE 172 HG12 0.03 0.19 -0.28 -0.04 1.49 1.38 3dkpA1 ILE 172 HG13 0.02 0.01 -0.01 -0.04 1.21 1.19 3dkpA1 ILE 172 HG23 0.07 -0.01 -0.25 -0.04 0.93 0.69 3dkpA1 ILE 172 HD13 -0.00 -0.03 -0.14 -0.04 0.88 0.66 3dkpA1 ASN 173 H 0.06 0.16 0.16 -0.55 8.53 8.36 3dkpA1 ASN 173 HA 0.05 0.11 0.51 -0.75 4.76 4.67 3dkpA1 ASN 173 HB2 0.08 0.24 0.21 -0.04 2.88 3.37 3dkpA1 ASN 173 HB3 0.05 -0.15 0.14 -0.04 2.79 2.80 3dkpA1 ASN 173 HD21 0.04 0.02 0.10 -0.04 7.03 7.14 3dkpA1 ASN 173 HD22 0.06 0.16 0.14 -0.04 7.74 8.05 3dkpA1 SER 174 H 0.03 0.20 0.22 -0.55 8.46 8.35 3dkpA1 SER 174 HA 0.02 0.10 0.33 -0.75 4.49 4.19 3dkpA1 SER 174 HB2 0.01 -0.01 0.07 -0.04 3.95 3.98 3dkpA1 SER 174 HB3 0.02 0.09 0.13 -0.04 3.93 4.13 3dkpA1 ARG 175 H 0.02 0.12 -0.11 -0.55 8.46 7.93 3dkpA1 ARG 175 HA 0.00 0.09 0.54 -0.75 4.34 4.22 3dkpA1 ARG 175 HB2 0.01 0.01 0.05 -0.04 1.90 1.93 3dkpA1 ARG 175 HB3 0.02 -0.00 0.01 -0.04 1.80 1.79 3dkpA1 ARG 175 HG2 0.01 0.08 -0.15 -0.04 1.67 1.58 3dkpA1 ARG 175 HG3 0.00 0.05 -0.38 -0.04 1.67 1.30 3dkpA1 ARG 175 HD2 -0.01 -0.10 0.06 -0.04 3.22 3.13 3dkpA1 ARG 175 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.15 3dkpA1 LEU 176 H 0.02 0.07 -0.22 -0.55 8.37 7.70 3dkpA1 LEU 176 HA -0.02 0.20 0.47 -0.75 4.35 4.25 3dkpA1 LEU 176 HB2 0.03 0.02 0.07 -0.04 1.64 1.72 3dkpA1 LEU 176 HB3 0.01 0.11 0.07 -0.04 1.64 1.79 3dkpA1 LEU 176 HG -0.05 -0.04 -0.22 -0.04 1.64 1.28 3dkpA1 LEU 176 HD13 -0.06 -0.01 -0.04 -0.04 0.93 0.77 3dkpA1 LEU 176 HD23 -0.03 0.00 -0.07 -0.04 0.89 0.76 3dkpA1 LEU 177 H -0.01 0.59 -0.20 -0.55 8.37 8.20 3dkpA1 LEU 177 HA -0.08 -0.02 0.35 -0.75 4.35 3.85 3dkpA1 LEU 177 HB2 0.01 0.02 -0.04 -0.04 1.64 1.59 3dkpA1 LEU 177 HB3 0.01 0.11 0.02 -0.04 1.64 1.74 3dkpA1 LEU 177 HG 0.01 -0.00 -0.25 -0.04 1.64 1.36 3dkpA1 LEU 177 HD13 0.04 -0.02 -0.09 -0.04 0.93 0.82 3dkpA1 LEU 177 HD23 0.05 -0.01 -0.07 -0.04 0.89 0.82 3dkpA1 GLN 178 H -0.02 0.48 -0.28 -0.55 8.47 8.11 3dkpA1 GLN 178 HA -0.02 -0.02 0.48 -0.75 4.36 4.04 3dkpA1 GLN 178 HB2 -0.01 0.06 0.13 -0.04 2.15 2.29 3dkpA1 GLN 178 HB3 -0.02 0.11 0.12 -0.04 2.02 2.19 3dkpA1 GLN 178 HG2 -0.01 -0.01 -0.01 -0.04 2.40 2.33 3dkpA1 GLN 178 HG3 -0.03 -0.03 -0.07 -0.04 2.39 2.22 3dkpA1 GLN 178 HE21 -0.01 -0.00 -0.02 -0.04 6.97 6.90 3dkpA1 GLN 178 HE22 -0.03 -0.03 0.02 -0.04 7.69 7.62 3dkpA1 ASN 179 H -0.04 0.67 -0.11 -0.55 8.53 8.50 3dkpA1 ASN 179 HA -0.07 -0.02 0.44 -0.75 4.76 4.36 3dkpA1 ASN 179 HB2 -0.05 0.18 0.26 -0.04 2.88 3.23 3dkpA1 ASN 179 HB3 -0.06 -0.13 0.02 -0.04 2.79 2.58 3dkpA1 ASN 179 HD21 -0.01 0.43 -0.16 -0.04 7.03 7.25 3dkpA1 ASN 179 HD22 -0.02 0.32 -0.14 -0.04 7.74 7.86 3dkpA1 ILE 180 H -0.10 0.62 -0.09 -0.55 8.25 8.12 3dkpA1 ILE 180 HA -0.06 -0.05 0.41 -0.75 4.18 3.72 3dkpA1 ILE 180 HB -0.22 0.15 0.16 -0.04 1.89 1.93 3dkpA1 ILE 180 HG12 -0.18 -0.12 0.00 -0.04 1.49 1.15 3dkpA1 ILE 180 HG13 -0.13 0.13 0.05 -0.04 1.21 1.22 3dkpA1 ILE 180 HG23 -0.68 -0.01 -0.13 -0.04 0.93 0.07 3dkpA1 ILE 180 HD13 -0.28 -0.03 -0.13 -0.04 0.88 0.40 3dkpA1 LEU 181 H -0.08 0.56 -0.14 -0.55 8.37 8.16 3dkpA1 LEU 181 HA -0.01 0.06 0.31 -0.75 4.35 3.95 3dkpA1 LEU 181 HB2 -0.02 0.06 0.12 -0.04 1.64 1.76 3dkpA1 LEU 181 HB3 0.00 -0.06 0.00 -0.04 1.64 1.54 3dkpA1 LEU 181 HG -0.01 0.32 0.09 -0.04 1.64 1.99 3dkpA1 LEU 181 HD13 0.04 -0.04 -0.05 -0.04 0.93 0.85 3dkpA1 LEU 181 HD23 0.13 -0.02 -0.06 -0.04 0.89 0.90 3dkpA1 ASP 182 H -0.09 0.81 -0.04 -0.55 8.40 8.55 3dkpA1 ASP 182 HA -0.08 -0.02 0.46 -0.75 4.63 4.24 3dkpA1 ASP 182 HB2 -0.10 0.13 0.13 -0.04 2.71 2.84 3dkpA1 ASP 182 HB3 -0.09 -0.08 -0.01 -0.04 2.70 2.48 3dkpA1 ALA 183 H -0.29 0.46 -0.44 -0.55 8.40 7.59 3dkpA1 ALA 183 HA -0.33 0.06 0.60 -0.75 4.34 3.91 3dkpA1 ALA 183 HB3 -0.90 0.00 0.10 -0.04 1.41 0.57 3dkpA1 GLY 184 H -0.23 0.52 -0.53 -0.55 8.43 7.64 3dkpA1 GLY 184 HA2 -0.07 0.05 0.25 -0.51 4.01 3.74 3dkpA1 GLY 184 HA3 -0.11 0.06 0.53 -0.51 4.01 3.99 3dkpA1 PHE 185 H -0.29 0.39 -0.19 -0.55 8.34 7.69 3dkpA1 PHE 185 HA 0.06 0.07 0.62 -0.75 4.62 4.61 3dkpA1 PHE 185 HB2 -0.07 0.09 0.08 -0.04 3.15 3.20 3dkpA1 PHE 185 HB3 0.14 -0.08 -0.02 -0.04 3.06 3.06 3dkpA1 PHE 185 HD2 -0.08 0.01 -0.12 -0.04 7.28 7.05 3dkpA1 PHE 185 HE2 -0.06 -0.02 -0.04 -0.04 7.38 7.21 3dkpA1 PHE 185 HZ -0.06 -0.06 -0.02 -0.04 7.32 7.15 3dkpA1 GLN 186 H 0.17 0.43 0.02 -0.55 8.47 8.54 3dkpA1 GLN 186 HA 0.14 0.08 0.37 -0.75 4.36 4.20 3dkpA1 GLN 186 HB2 0.07 0.03 0.05 -0.04 2.15 2.25 3dkpA1 GLN 186 HB3 0.09 0.06 0.14 -0.04 2.02 2.26 3dkpA1 MET 187 H 0.15 0.17 -0.15 -0.55 8.47 8.10 3dkpA1 MET 187 HA -0.13 0.00 0.86 -0.75 4.52 4.50 3dkpA1 MET 187 HB2 -0.01 -0.06 -0.00 -0.04 2.15 2.03 3dkpA1 MET 187 HB3 -0.10 0.00 -0.02 -0.04 2.03 1.87 3dkpA1 MET 187 HG2 0.03 -0.10 -0.51 -0.04 2.63 2.00 3dkpA1 MET 187 HG3 0.01 -0.01 -0.08 -0.04 2.56 2.44 3dkpA1 MET 187 HE3 -0.06 0.02 0.09 -0.04 2.10 2.11 3dkpA1 PRO 188 HA -0.21 -0.01 0.39 -0.51 4.44 4.11 3dkpA1 PRO 188 HB2 -0.30 0.12 -0.24 -0.04 2.28 1.81 3dkpA1 PRO 188 HB3 -0.70 -0.01 -0.11 -0.04 2.02 1.16 3dkpA1 PRO 188 HG2 -0.35 0.20 -0.19 -0.04 2.03 1.65 3dkpA1 PRO 188 HG3 -0.55 0.00 -0.40 -0.04 2.03 1.05 3dkpA1 PRO 188 HD2 -0.39 0.23 0.21 -0.04 3.68 3.68 3dkpA1 PRO 188 HD3 -1.30 -0.05 0.03 -0.04 3.65 2.29 3dkpA1 THR 189 H -0.10 -0.01 0.18 -0.55 8.28 7.80 3dkpA1 THR 189 HA -0.13 0.23 0.54 -0.75 4.39 4.27 3dkpA1 THR 189 HB -0.07 0.10 0.23 -0.04 4.32 4.53 3dkpA1 THR 189 HG23 -0.09 0.00 0.05 -0.04 1.22 1.14 3dkpA1 PRO 190 HA -0.17 0.12 0.39 -0.51 4.44 4.27 3dkpA1 PRO 190 HB2 -0.04 -0.05 0.11 -0.04 2.28 2.26 3dkpA1 PRO 190 HB3 -0.03 0.21 0.11 -0.04 2.02 2.28 3dkpA1 PRO 190 HG2 -0.01 0.09 0.15 -0.04 2.03 2.21 3dkpA1 PRO 190 HG3 -0.12 0.07 0.13 -0.04 2.03 2.07 3dkpA1 PRO 190 HD2 -0.07 0.08 0.26 -0.04 3.68 3.91 3dkpA1 PRO 190 HD3 -0.15 0.18 0.23 -0.04 3.65 3.86 3dkpA1 ILE 191 H -0.05 0.15 -0.20 -0.55 8.25 7.61 3dkpA1 ILE 191 HA -0.02 0.14 0.33 -0.75 4.18 3.87 3dkpA1 ILE 191 HB 0.01 0.05 -0.04 -0.04 1.89 1.87 3dkpA1 ILE 191 HG12 0.11 -0.07 -0.22 -0.04 1.49 1.27 3dkpA1 ILE 191 HG13 0.13 -0.00 -0.21 -0.04 1.21 1.08 3dkpA1 ILE 191 HG23 0.02 0.01 -0.28 -0.04 0.93 0.64 3dkpA1 ILE 191 HD13 -0.05 0.03 -0.12 -0.04 0.88 0.69 3dkpA1 GLN 192 H -0.05 0.07 -0.21 -0.55 8.47 7.74 3dkpA1 GLN 192 HA -0.00 0.01 0.50 -0.75 4.36 4.11 3dkpA1 GLN 192 HB2 -0.08 0.08 0.10 -0.04 2.15 2.21 3dkpA1 GLN 192 HB3 0.01 0.05 -0.05 -0.04 2.02 1.99 3dkpA1 GLN 192 HG2 -0.05 -0.02 -0.07 -0.04 2.40 2.22 3dkpA1 GLN 192 HG3 -0.06 -0.02 0.04 -0.04 2.39 2.31 3dkpA1 GLN 192 HE21 -0.25 0.02 0.07 -0.04 6.97 6.78 3dkpA1 GLN 192 HE22 -0.18 0.25 0.19 -0.04 7.69 7.91 3dkpA1 MET 193 H -0.11 0.63 -0.27 -0.55 8.47 8.17 3dkpA1 MET 193 HA -0.10 0.01 0.29 -0.75 4.52 3.96 3dkpA1 MET 193 HB2 -0.10 0.15 0.07 -0.04 2.15 2.22 3dkpA1 MET 193 HB3 -0.08 -0.03 -0.08 -0.04 2.03 1.81 3dkpA1 MET 193 HG2 -0.19 0.08 -0.07 -0.04 2.63 2.41 3dkpA1 MET 193 HG3 -0.22 0.13 -0.37 -0.04 2.56 2.06 3dkpA1 MET 193 HE3 -0.40 0.01 -0.04 -0.04 2.10 1.63 3dkpA1 GLN 194 H -0.04 0.27 -0.29 -0.55 8.47 7.87 3dkpA1 GLN 194 HA -0.01 0.20 0.93 -0.75 4.36 4.72 3dkpA1 GLN 194 HB2 -0.03 -0.01 -0.06 -0.04 2.15 2.00 3dkpA1 GLN 194 HB3 -0.04 -0.02 -0.02 -0.04 2.02 1.90 3dkpA1 GLN 194 HG2 -0.04 -0.04 -0.14 -0.04 2.40 2.14 3dkpA1 GLN 194 HG3 -0.02 -0.02 -0.20 -0.04 2.39 2.11 3dkpA1 GLN 194 HE21 -0.01 0.49 -0.27 -0.04 6.97 7.13 3dkpA1 GLN 194 HE22 -0.01 -0.16 -0.02 -0.04 7.69 7.47 3dkpA1 ALA 195 H -0.00 0.74 0.09 -0.55 8.40 8.67 3dkpA1 ALA 195 HA -0.00 0.05 0.38 -0.75 4.34 4.01 3dkpA1 ALA 195 HB3 0.10 -0.05 -0.02 -0.04 1.41 1.39 3dkpA1 ILE 196 H 0.00 0.40 -0.08 -0.55 8.25 8.02 3dkpA1 ILE 196 HA -0.04 0.08 0.42 -0.75 4.18 3.89 3dkpA1 ILE 196 HB -0.01 0.18 0.07 -0.04 1.89 2.10 3dkpA1 ILE 196 HG12 -0.04 0.05 0.06 -0.04 1.49 1.52 3dkpA1 ILE 196 HG13 -0.00 -0.09 0.16 -0.04 1.21 1.24 3dkpA1 ILE 196 HG23 -0.07 -0.03 -0.20 -0.04 0.93 0.59 3dkpA1 ILE 196 HD13 0.08 -0.03 -0.08 -0.04 0.88 0.80 3dkpA1 PRO 197 HA 0.01 0.03 0.43 -0.51 4.44 4.40 3dkpA1 PRO 197 HB2 0.11 0.10 -0.12 -0.04 2.28 2.33 3dkpA1 PRO 197 HB3 0.16 -0.06 0.01 -0.04 2.02 2.09 3dkpA1 PRO 197 HG2 0.03 0.13 -0.02 -0.04 2.03 2.13 3dkpA1 PRO 197 HG3 0.04 -0.05 0.13 -0.04 2.03 2.11 3dkpA1 PRO 197 HD2 0.00 -0.02 -0.43 -0.04 3.68 3.19 3dkpA1 PRO 197 HD3 -0.00 0.01 0.00 -0.04 3.65 3.61 3dkpA1 VAL 198 H 0.04 0.35 -0.39 -0.55 8.24 7.69 3dkpA1 VAL 198 HA 0.09 0.06 0.44 -0.75 4.13 3.97 3dkpA1 VAL 198 HB 0.04 0.05 0.10 -0.04 2.12 2.26 3dkpA1 VAL 198 HG13 0.09 0.01 -0.18 -0.04 0.97 0.85 3dkpA1 VAL 198 HG23 0.01 0.05 -0.01 -0.04 0.95 0.95 3dkpA1 MET 199 H 0.04 0.47 -0.14 -0.55 8.47 8.29 3dkpA1 MET 199 HA 0.36 0.14 0.47 -0.75 4.52 4.72 3dkpA1 MET 199 HB2 -0.18 0.07 0.12 -0.04 2.15 2.12 3dkpA1 MET 199 HB3 -0.63 -0.05 -0.05 -0.04 2.03 1.26 3dkpA1 MET 199 HG2 -0.42 0.03 -0.04 -0.04 2.63 2.16 3dkpA1 MET 199 HG3 -0.06 0.09 0.02 -0.04 2.56 2.56 3dkpA1 MET 199 HE3 -1.39 -0.01 -0.07 -0.04 2.10 0.58 3dkpA1 LEU 200 H 0.04 0.48 -0.11 -0.55 8.37 8.24 3dkpA1 LEU 200 HA 0.08 0.04 0.37 -0.75 4.35 4.08 3dkpA1 LEU 200 HB2 -0.15 0.04 0.11 -0.04 1.64 1.60 3dkpA1 LEU 200 HB3 -0.26 -0.01 0.02 -0.04 1.64 1.36 3dkpA1 LEU 200 HG -0.18 0.18 0.01 -0.04 1.64 1.60 3dkpA1 LEU 200 HD13 -0.83 -0.04 -0.13 -0.04 0.93 -0.11 3dkpA1 LEU 200 HD23 -0.11 -0.01 -0.02 -0.04 0.89 0.71 3dkpA1 HIS 201 H 0.30 0.38 -0.45 -0.55 8.41 8.09 3dkpA1 HIS 201 HA 0.15 0.06 0.50 -0.75 4.63 4.59 3dkpA1 HIS 201 HB2 0.12 0.14 0.14 -0.04 3.26 3.62 3dkpA1 HIS 201 HB3 0.10 -0.04 0.15 -0.04 3.20 3.37 3dkpA1 HIS 201 HD2 0.19 0.17 0.03 -0.04 6.97 7.32 3dkpA1 HIS 201 HE1 0.08 -0.06 -0.01 -0.04 7.75 7.71 3dkpA1 GLY 202 H 0.32 0.43 -0.65 -0.55 8.43 7.98 3dkpA1 GLY 202 HA2 0.20 0.04 0.26 -0.51 4.01 4.00 3dkpA1 GLY 202 HA3 0.10 0.02 0.38 -0.51 4.01 3.99 3dkpA1 ARG 203 H 0.29 0.39 -0.03 -0.55 8.46 8.55 3dkpA1 ARG 203 HA 0.10 0.12 0.77 -0.75 4.34 4.58 3dkpA1 ARG 203 HB2 0.15 0.03 0.08 -0.04 1.90 2.12 3dkpA1 ARG 203 HB3 0.10 0.03 0.03 -0.04 1.80 1.93 3dkpA1 ARG 203 HG2 0.16 0.09 -0.24 -0.04 1.67 1.64 3dkpA1 ARG 203 HG3 0.09 -0.02 -0.00 -0.04 1.67 1.69 3dkpA1 ARG 203 HD2 0.08 0.06 -0.05 -0.04 3.22 3.27 3dkpA1 ARG 203 HD3 0.08 -0.05 -0.02 -0.04 3.22 3.19 3dkpA1 GLU 204 H 0.08 0.20 0.19 -0.55 8.60 8.52 3dkpA1 GLU 204 HA 0.26 0.22 0.70 -0.75 4.29 4.71 3dkpA1 GLU 204 HB2 0.05 0.01 0.00 -0.04 2.09 2.11 3dkpA1 GLU 204 HB3 0.08 -0.05 0.18 -0.04 1.99 2.17 3dkpA1 GLU 204 HG2 0.00 0.05 0.15 -0.04 2.34 2.51 3dkpA1 GLU 204 HG3 0.01 0.20 0.20 -0.04 2.34 2.71 3dkpA1 LEU 205 H 0.16 0.36 0.38 -0.55 8.37 8.73 3dkpA1 LEU 205 HA 0.04 0.32 0.97 -0.75 4.35 4.93 3dkpA1 LEU 205 HB2 0.09 0.22 -0.25 -0.04 1.64 1.66 3dkpA1 LEU 205 HB3 0.08 -0.11 0.13 -0.04 1.64 1.69 3dkpA1 LEU 205 HG -0.27 -0.17 -0.38 -0.04 1.64 0.79 3dkpA1 LEU 205 HD13 -0.07 0.05 -0.12 -0.04 0.93 0.75 3dkpA1 LEU 205 HD23 -0.09 -0.01 -0.09 -0.04 0.89 0.66 3dkpA1 LEU 206 H -0.01 0.70 0.36 -0.55 8.37 8.88 3dkpA1 LEU 206 HA -0.04 0.19 0.88 -0.75 4.35 4.63 3dkpA1 LEU 206 HB2 0.08 0.01 0.06 -0.04 1.64 1.76 3dkpA1 LEU 206 HB3 0.05 -0.02 0.16 -0.04 1.64 1.80 3dkpA1 LEU 206 HG 0.09 -0.01 -0.28 -0.04 1.64 1.40 3dkpA1 LEU 206 HD13 0.06 0.02 -0.09 -0.04 0.93 0.88 3dkpA1 LEU 206 HD23 0.16 -0.00 -0.14 -0.04 0.89 0.87 3dkpA1 ALA 207 H -0.32 0.77 0.32 -0.55 8.40 8.62 3dkpA1 ALA 207 HA -0.20 0.37 1.11 -0.75 4.34 4.86 3dkpA1 ALA 207 HB3 -0.82 -0.01 -0.02 -0.04 1.41 0.52 3dkpA1 SER 208 H -0.11 0.79 0.40 -0.55 8.46 9.00 3dkpA1 SER 208 HA 0.03 0.21 1.04 -0.75 4.49 5.02 3dkpA1 SER 208 HB2 -0.04 0.03 0.05 -0.04 3.95 3.95 3dkpA1 SER 208 HB3 0.10 -0.10 -0.38 -0.04 3.93 3.51 3dkpA1 ALA 209 H 0.06 0.50 0.29 -0.55 8.40 8.70 3dkpA1 ALA 209 HA 0.02 0.19 0.62 -0.75 4.34 4.41 3dkpA1 ALA 209 HB3 0.03 0.00 -0.03 -0.04 1.41 1.37 3dkpA1 PRO 210 HA 0.03 0.04 0.46 -0.51 4.44 4.47 3dkpA1 PRO 210 HB2 0.01 0.14 0.01 -0.04 2.28 2.41 3dkpA1 PRO 210 HB3 0.02 -0.02 0.17 -0.04 2.02 2.15 3dkpA1 PRO 210 HG2 0.02 0.08 0.07 -0.04 2.03 2.15 3dkpA1 PRO 210 HG3 0.02 0.03 0.11 -0.04 2.03 2.16 3dkpA1 PRO 210 HD2 0.02 0.10 0.20 -0.04 3.68 3.95 3dkpA1 PRO 210 HD3 0.02 0.24 0.24 -0.04 3.65 4.12 3dkpA1 THR 211 H 0.02 0.07 0.23 -0.55 8.28 8.05 3dkpA1 THR 211 HA 0.02 -0.09 0.68 -0.75 4.39 4.24 3dkpA1 THR 211 HB 0.01 0.07 0.12 -0.04 4.32 4.48 3dkpA1 THR 211 HG23 0.00 0.01 -0.01 -0.04 1.22 1.18 3dkpA1 GLY 212 H -0.00 -0.01 0.23 -0.55 8.43 8.10 3dkpA1 GLY 212 HA2 -0.01 -0.01 0.35 -0.51 4.01 3.82 3dkpA1 GLY 212 HA3 -0.00 0.25 0.66 -0.51 4.01 4.40 3dkpA1 SER 213 H -0.01 0.07 0.01 -0.55 8.46 7.99 3dkpA1 SER 213 HA -0.02 0.29 0.54 -0.75 4.49 4.55 3dkpA1 SER 213 HB2 0.01 -0.08 -0.04 -0.04 3.95 3.80 3dkpA1 SER 213 HB3 -0.00 -0.07 0.04 -0.04 3.93 3.85 3dkpA1 GLY 214 H -0.06 -0.04 -0.14 -0.55 8.43 7.65 3dkpA1 GLY 214 HA2 -0.16 0.02 0.27 -0.51 4.01 3.64 3dkpA1 GLY 214 HA3 -0.14 0.22 0.64 -0.51 4.01 4.22 3dkpA1 LYS 215 H -0.05 0.05 0.02 -0.55 8.42 7.89 3dkpA1 LYS 215 HA 0.01 0.17 0.29 -0.75 4.32 4.04 3dkpA1 LYS 215 HB2 0.06 -0.07 0.04 -0.04 1.87 1.86 3dkpA1 LYS 215 HB3 0.21 0.05 -0.02 -0.04 1.79 1.99 3dkpA1 LYS 215 HG2 0.21 0.08 -0.14 -0.04 1.46 1.57 3dkpA1 LYS 215 HG3 0.08 -0.05 -0.07 -0.04 1.46 1.38 3dkpA1 LYS 215 HD2 0.39 -0.07 -0.05 -0.04 1.69 1.92 3dkpA1 LYS 215 HD3 0.15 0.12 -0.01 -0.04 1.68 1.90 3dkpA1 LYS 215 HE2 0.13 -0.12 -0.07 -0.04 2.99 2.88 3dkpA1 LYS 215 HE3 0.12 -0.10 -0.28 -0.04 2.99 2.69 3dkpA1 THR 216 H -0.24 0.02 -0.20 -0.55 8.28 7.31 3dkpA1 THR 216 HA -1.29 0.11 0.35 -0.75 4.39 2.80 3dkpA1 THR 216 HB -0.29 0.01 0.02 -0.04 4.32 4.02 3dkpA1 THR 216 HG23 -0.30 0.03 -0.07 -0.04 1.22 0.84 3dkpA1 LEU 217 H -0.36 0.10 -0.22 -0.55 8.37 7.35 3dkpA1 LEU 217 HA -0.34 0.07 0.37 -0.75 4.35 3.69 3dkpA1 LEU 217 HB2 -0.33 -0.06 0.07 -0.04 1.64 1.28 3dkpA1 LEU 217 HB3 -0.22 0.08 -0.08 -0.04 1.64 1.38 3dkpA1 LEU 217 HG -0.19 0.01 0.00 -0.04 1.64 1.43 3dkpA1 LEU 217 HD13 -0.16 0.00 -0.07 -0.04 0.93 0.65 3dkpA1 LEU 217 HD23 -0.36 0.02 -0.03 -0.04 0.89 0.47 3dkpA1 ALA 218 H -0.27 0.27 -0.30 -0.55 8.40 7.55 3dkpA1 ALA 218 HA -0.07 0.06 0.43 -0.75 4.34 4.00 3dkpA1 ALA 218 HB3 0.06 0.02 -0.10 -0.04 1.41 1.36 3dkpA1 PHE 219 H -0.79 0.30 -0.29 -0.55 8.34 7.00 3dkpA1 PHE 219 HA -0.27 0.32 1.00 -0.75 4.62 4.92 3dkpA1 PHE 219 HB2 -0.38 0.02 0.01 -0.04 3.15 2.75 3dkpA1 PHE 219 HB3 -0.86 -0.02 -0.06 -0.04 3.06 2.08 3dkpA1 PHE 219 HD2 -1.02 0.00 -0.24 -0.04 7.28 5.99 3dkpA1 PHE 219 HE2 -0.27 -0.10 -0.16 -0.04 7.38 6.81 3dkpA1 PHE 219 HZ -0.17 -0.10 -0.08 -0.04 7.32 6.93 3dkpA1 SER 220 H -0.51 0.26 -0.08 -0.55 8.46 7.58 3dkpA1 SER 220 HA -0.07 0.06 0.28 -0.75 4.49 4.01 3dkpA1 SER 220 HB2 -0.29 -0.04 0.05 -0.04 3.95 3.62 3dkpA1 SER 220 HB3 -0.17 -0.01 -0.10 -0.04 3.93 3.62 3dkpA1 ILE 221 H -0.19 0.47 -0.03 -0.55 8.25 7.95 3dkpA1 ILE 221 HA -0.13 0.03 0.42 -0.75 4.18 3.75 3dkpA1 ILE 221 HB -0.10 0.15 0.07 -0.04 1.89 1.98 3dkpA1 ILE 221 HG12 -0.14 -0.01 -0.03 -0.04 1.49 1.27 3dkpA1 ILE 221 HG13 -0.15 -0.06 0.04 -0.04 1.21 0.99 3dkpA1 ILE 221 HG23 -0.05 -0.00 -0.22 -0.04 0.93 0.61 3dkpA1 ILE 221 HD13 -0.15 -0.01 -0.07 -0.04 0.88 0.60 3dkpA1 PRO 222 HA -0.11 0.07 0.40 -0.51 4.44 4.30 3dkpA1 PRO 222 HB2 -0.32 0.08 -0.18 -0.04 2.28 1.82 3dkpA1 PRO 222 HB3 -0.15 0.11 0.03 -0.04 2.02 1.97 3dkpA1 PRO 222 HG2 -0.23 0.05 -0.03 -0.04 2.03 1.78 3dkpA1 PRO 222 HG3 -0.13 0.10 0.06 -0.04 2.03 2.03 3dkpA1 PRO 222 HD2 -0.15 -0.12 -0.57 -0.04 3.68 2.79 3dkpA1 PRO 222 HD3 -0.10 0.07 -0.03 -0.04 3.65 3.55 3dkpA1 ILE 223 H -0.21 0.34 -0.37 -0.55 8.25 7.47 3dkpA1 ILE 223 HA -0.06 0.10 0.46 -0.75 4.18 3.92 3dkpA1 ILE 223 HB -0.10 0.05 0.09 -0.04 1.89 1.89 3dkpA1 ILE 223 HG12 -0.08 -0.01 -0.02 -0.04 1.49 1.34 3dkpA1 ILE 223 HG13 -0.37 0.09 0.01 -0.04 1.21 0.91 3dkpA1 ILE 223 HG23 -0.02 -0.02 -0.26 -0.04 0.93 0.59 3dkpA1 ILE 223 HD13 0.01 -0.05 -0.15 -0.04 0.88 0.64 3dkpA1 LEU 224 H -0.16 0.61 -0.11 -0.55 8.37 8.16 3dkpA1 LEU 224 HA -0.49 0.01 0.40 -0.75 4.35 3.51 3dkpA1 LEU 224 HB2 -0.16 0.06 0.10 -0.04 1.64 1.60 3dkpA1 LEU 224 HB3 -0.25 -0.04 -0.07 -0.04 1.64 1.23 3dkpA1 LEU 224 HG -0.23 0.12 0.01 -0.04 1.64 1.50 3dkpA1 LEU 224 HD13 -0.14 -0.03 -0.16 -0.04 0.93 0.56 3dkpA1 LEU 224 HD23 -0.63 -0.02 -0.11 -0.04 0.89 0.09 3dkpA1 MET 225 H -0.07 0.60 -0.17 -0.55 8.47 8.28 3dkpA1 MET 225 HA 0.04 -0.03 0.47 -0.75 4.52 4.24 3dkpA1 MET 225 HB2 -0.04 0.05 0.12 -0.04 2.15 2.24 3dkpA1 MET 225 HB3 0.01 0.04 -0.04 -0.04 2.03 2.00 3dkpA1 MET 225 HG2 0.01 -0.13 0.01 -0.04 2.63 2.48 3dkpA1 MET 225 HG3 -0.05 0.14 0.02 -0.04 2.56 2.64 3dkpA1 MET 225 HE3 -0.01 0.01 -0.09 -0.04 2.10 1.98 3dkpA1 GLN 226 H 0.04 0.62 -0.13 -0.55 8.47 8.46 3dkpA1 GLN 226 HA 0.12 0.05 0.44 -0.75 4.36 4.22 3dkpA1 GLN 226 HB2 0.24 0.04 0.10 -0.04 2.15 2.48 3dkpA1 GLN 226 HB3 0.25 -0.01 0.12 -0.04 2.02 2.34 3dkpA1 GLN 226 HG2 0.18 -0.03 -0.16 -0.04 2.40 2.35 3dkpA1 GLN 226 HG3 0.16 -0.01 0.06 -0.04 2.39 2.57 3dkpA1 GLN 226 HE21 -0.27 0.11 -0.04 -0.04 6.97 6.72 3dkpA1 GLN 226 HE22 0.05 -0.05 -0.05 -0.04 7.69 7.60 3dkpA1 LEU 227 H 0.09 0.44 -0.24 -0.55 8.37 8.10 3dkpA1 LEU 227 HA 0.17 0.05 0.30 -0.75 4.35 4.11 3dkpA1 LEU 227 HB2 0.08 0.03 0.00 -0.04 1.64 1.71 3dkpA1 LEU 227 HB3 0.38 -0.04 0.00 -0.04 1.64 1.94 3dkpA1 LEU 227 HG 0.09 0.27 0.01 -0.04 1.64 1.97 3dkpA1 LEU 227 HD13 0.13 -0.06 -0.15 -0.04 0.93 0.81 3dkpA1 LEU 227 HD23 0.18 0.01 -0.05 -0.04 0.89 0.99 3dkpA1 LYS 228 H 0.18 0.27 -0.56 -0.55 8.42 7.76 3dkpA1 LYS 228 HA 0.17 0.01 0.38 -0.75 4.32 4.12 3dkpA1 LYS 228 HB2 0.11 0.12 0.08 -0.04 1.87 2.13 3dkpA1 LYS 228 HB3 0.09 -0.13 0.00 -0.04 1.79 1.71 3dkpA1 LYS 228 HG2 0.10 0.01 0.03 -0.04 1.46 1.55 3dkpA1 LYS 228 HG3 0.11 0.33 -0.29 -0.04 1.46 1.57 3dkpA1 LYS 228 HD2 0.07 0.00 -0.03 -0.04 1.69 1.70 3dkpA1 LYS 228 HD3 0.06 -0.11 -0.01 -0.04 1.68 1.59 3dkpA1 LYS 228 HE2 0.07 0.06 0.03 -0.04 2.99 3.11 3dkpA1 LYS 228 HE3 0.06 -0.10 0.01 -0.04 2.99 2.92 3dkpA1 GLN 229 H 0.15 0.82 0.25 -0.55 8.47 9.15 3dkpA1 GLN 229 HA -0.22 0.12 0.84 -0.75 4.36 4.34 3dkpA1 GLN 229 HB2 -0.04 0.01 0.02 -0.04 2.15 2.10 3dkpA1 GLN 229 HB3 -0.12 0.04 0.07 -0.04 2.02 1.97 3dkpA1 GLN 229 HG2 -0.02 0.01 -0.02 -0.04 2.40 2.32 3dkpA1 GLN 229 HG3 0.02 -0.04 -0.28 -0.04 2.39 2.05 3dkpA1 GLN 229 HE21 0.00 -0.05 -0.00 -0.04 6.97 6.87 3dkpA1 GLN 229 HE22 0.02 0.02 -0.03 -0.04 7.69 7.66 3dkpA1 PRO 230 HA -0.35 -0.05 0.43 -0.51 4.44 3.96 3dkpA1 PRO 230 HB2 -0.17 -0.01 -0.10 -0.04 2.28 1.96 3dkpA1 PRO 230 HB3 -0.24 0.07 -0.01 -0.04 2.02 1.80 3dkpA1 PRO 230 HG2 -0.22 -0.01 0.05 -0.04 2.03 1.81 3dkpA1 PRO 230 HG3 -0.36 -0.05 -0.19 -0.04 2.03 1.38 3dkpA1 PRO 230 HD2 -0.34 0.09 0.25 -0.04 3.68 3.64 3dkpA1 PRO 230 HD3 -1.07 0.13 0.05 -0.04 3.65 2.73 3dkpA1 ALA 231 H -0.04 0.19 0.23 -0.55 8.40 8.23 3dkpA1 ALA 231 HA -0.06 0.14 0.69 -0.75 4.34 4.36 3dkpA1 ALA 231 HB3 -0.01 0.04 0.00 -0.04 1.41 1.41 3dkpA1 ASN 232 H -0.06 0.18 0.10 -0.55 8.53 8.20 3dkpA1 ASN 232 HA -0.17 0.21 0.71 -0.75 4.76 4.76 3dkpA1 LYS 233 H -0.11 0.18 -0.33 -0.55 8.42 7.61 3dkpA1 LYS 233 HA -0.08 0.11 0.64 -0.75 4.32 4.25 3dkpA1 LYS 233 HB2 -0.02 0.01 0.03 -0.04 1.87 1.85 3dkpA1 LYS 233 HB3 -0.01 0.04 0.08 -0.04 1.79 1.86 3dkpA1 LYS 233 HG2 0.00 0.01 0.00 -0.04 1.46 1.43 3dkpA1 LYS 233 HG3 0.00 0.00 0.03 -0.04 1.46 1.45 3dkpA1 GLY 234 H -0.40 0.41 0.01 -0.55 8.43 7.89 3dkpA1 GLY 234 HA2 -1.00 -0.12 0.33 -0.51 4.01 2.72 3dkpA1 GLY 234 HA3 -0.14 0.07 0.55 -0.51 4.01 3.98 3dkpA1 PHE 235 H 0.21 0.04 0.06 -0.55 8.34 8.09 3dkpA1 PHE 235 HA 0.24 0.04 -0.02 -0.75 4.62 4.12 3dkpA1 PHE 235 HB2 0.16 0.01 0.04 -0.04 3.15 3.33 3dkpA1 PHE 235 HB3 0.14 0.03 -0.08 -0.04 3.06 3.11 3dkpA1 PHE 235 HD2 0.19 0.01 -0.40 -0.04 7.28 7.05 3dkpA1 PHE 235 HE2 -0.09 0.04 -0.18 -0.04 7.38 7.11 3dkpA1 PHE 235 HZ -1.05 -0.04 -0.17 -0.04 7.32 6.01 3dkpA1 ARG 236 H 0.29 0.73 0.42 -0.55 8.46 9.34 3dkpA1 ARG 236 HA 0.15 0.30 0.68 -0.75 4.34 4.71 3dkpA1 ARG 236 HB2 0.18 -0.02 0.18 -0.04 1.90 2.20 3dkpA1 ARG 236 HB3 0.14 -0.06 0.22 -0.04 1.80 2.06 3dkpA1 ARG 236 HG2 0.08 0.14 0.02 -0.04 1.67 1.87 3dkpA1 ARG 236 HG3 0.09 0.21 -0.16 -0.04 1.67 1.77 3dkpA1 ARG 236 HD2 0.10 0.01 0.06 -0.04 3.22 3.35 3dkpA1 ARG 236 HD3 0.06 -0.06 0.01 -0.04 3.22 3.19 3dkpA1 ALA 237 H 0.25 0.27 0.23 -0.55 8.40 8.61 3dkpA1 ALA 237 HA 0.19 0.17 0.81 -0.75 4.34 4.76 3dkpA1 ALA 237 HB3 0.17 0.01 -0.01 -0.04 1.41 1.54 3dkpA1 LEU 238 H 0.12 0.66 0.33 -0.55 8.37 8.93 3dkpA1 LEU 238 HA -0.06 0.18 0.98 -0.75 4.35 4.70 3dkpA1 LEU 238 HB2 0.02 0.04 -0.21 -0.04 1.64 1.45 3dkpA1 LEU 238 HB3 0.06 0.06 0.12 -0.04 1.64 1.85 3dkpA1 LEU 238 HG -0.01 -0.07 -0.30 -0.04 1.64 1.21 3dkpA1 LEU 238 HD13 -0.12 0.01 -0.12 -0.04 0.93 0.66 3dkpA1 LEU 238 HD23 0.02 0.01 -0.14 -0.04 0.89 0.73 3dkpA1 ILE 239 H -0.07 0.69 0.40 -0.55 8.25 8.72 3dkpA1 ILE 239 HA -0.14 0.25 1.11 -0.75 4.18 4.65 3dkpA1 ILE 239 HB -0.05 -0.03 0.16 -0.04 1.89 1.93 3dkpA1 ILE 239 HG12 -0.33 -0.00 -0.11 -0.04 1.49 1.01 3dkpA1 ILE 239 HG13 -0.06 -0.01 -0.42 -0.04 1.21 0.68 3dkpA1 ILE 239 HG23 -0.20 -0.04 -0.22 -0.04 0.93 0.43 3dkpA1 ILE 239 HD13 0.12 0.00 -0.18 -0.04 0.88 0.78 3dkpA1 ILE 240 H -0.10 0.90 0.46 -0.55 8.25 8.95 3dkpA1 ILE 240 HA -0.06 0.27 0.91 -0.75 4.18 4.54 3dkpA1 ILE 240 HB -0.00 0.02 0.18 -0.04 1.89 2.04 3dkpA1 ILE 240 HG12 -0.01 -0.03 -0.27 -0.04 1.49 1.13 3dkpA1 ILE 240 HG13 -0.03 -0.02 -0.43 -0.04 1.21 0.69 3dkpA1 ILE 240 HG23 0.03 -0.04 -0.19 -0.04 0.93 0.69 3dkpA1 ILE 240 HD13 0.03 0.01 -0.16 -0.04 0.88 0.72 3dkpA1 SER 241 H -0.07 0.73 0.47 -0.55 8.46 9.04 3dkpA1 SER 241 HA -0.08 0.27 0.87 -0.75 4.49 4.79 3dkpA1 SER 241 HB2 -0.04 0.03 -0.17 -0.04 3.95 3.73 3dkpA1 SER 241 HB3 -0.05 0.05 -0.04 -0.04 3.93 3.85 3dkpA1 PRO 242 HA -0.15 0.10 0.40 -0.51 4.44 4.28 3dkpA1 PRO 242 HB2 -0.08 -0.02 0.05 -0.04 2.28 2.18 3dkpA1 PRO 242 HB3 -0.14 0.05 0.11 -0.04 2.02 2.01 3dkpA1 PRO 242 HG2 -0.08 -0.02 0.14 -0.04 2.03 2.03 3dkpA1 PRO 242 HG3 -0.15 0.13 0.18 -0.04 2.03 2.16 3dkpA1 PRO 242 HD2 -0.06 -0.02 0.18 -0.04 3.68 3.74 3dkpA1 PRO 242 HD3 -0.08 0.35 0.24 -0.04 3.65 4.12 3dkpA1 THR 243 H -0.05 0.09 -0.09 -0.55 8.28 7.68 3dkpA1 THR 243 HA -0.05 0.33 1.09 -0.75 4.39 5.00 3dkpA1 THR 243 HB -0.03 -0.04 0.14 -0.04 4.32 4.35 3dkpA1 THR 243 HG23 -0.04 0.05 -0.15 -0.04 1.22 1.03 3dkpA1 ARG 244 H -0.04 0.25 0.16 -0.55 8.46 8.28 3dkpA1 ARG 244 HA -0.04 0.11 0.52 -0.75 4.34 4.17 3dkpA1 ARG 244 HB2 -0.02 0.05 0.15 -0.04 1.90 2.04 3dkpA1 ARG 244 HB3 -0.01 -0.00 0.12 -0.04 1.80 1.87 3dkpA1 ARG 244 HG2 0.03 0.01 -0.18 -0.04 1.67 1.49 3dkpA1 ARG 244 HG3 0.01 0.01 0.04 -0.04 1.67 1.69 3dkpA1 ARG 244 HD2 0.08 0.04 -0.02 -0.04 3.22 3.28 3dkpA1 ARG 244 HD3 0.06 0.00 0.02 -0.04 3.22 3.26 3dkpA1 GLU 245 H -0.01 0.11 -0.14 -0.55 8.60 8.01 3dkpA1 GLU 245 HA 0.00 0.13 0.34 -0.75 4.29 4.01 3dkpA1 GLU 245 HB2 -0.01 -0.07 0.06 -0.04 2.09 2.02 3dkpA1 GLU 245 HB3 -0.00 0.09 0.01 -0.04 1.99 2.05 3dkpA1 GLU 245 HG2 -0.01 0.10 0.03 -0.04 2.34 2.42 3dkpA1 GLU 245 HG3 -0.00 0.02 0.04 -0.04 2.34 2.36 3dkpA1 LEU 246 H -0.02 0.03 -0.17 -0.55 8.37 7.67 3dkpA1 LEU 246 HA -0.00 0.10 0.42 -0.75 4.35 4.12 3dkpA1 LEU 246 HB2 -0.03 -0.09 0.08 -0.04 1.64 1.56 3dkpA1 LEU 246 HB3 -0.01 0.03 0.01 -0.04 1.64 1.63 3dkpA1 LEU 246 HG -0.02 -0.07 0.04 -0.04 1.64 1.55 3dkpA1 LEU 246 HD13 -0.03 0.00 0.04 -0.04 0.93 0.91 3dkpA1 LEU 246 HD23 -0.00 0.02 -0.02 -0.04 0.89 0.85 3dkpA1 ALA 247 H -0.02 0.61 -0.19 -0.55 8.40 8.25 3dkpA1 ALA 247 HA -0.01 0.02 0.42 -0.75 4.34 4.02 3dkpA1 ALA 247 HB3 -0.05 0.02 -0.07 -0.04 1.41 1.27 3dkpA1 SER 248 H 0.00 0.68 -0.14 -0.55 8.46 8.46 3dkpA1 SER 248 HA 0.05 0.02 0.32 -0.75 4.49 4.12 3dkpA1 SER 248 HB2 0.06 -0.02 0.06 -0.04 3.95 4.01 3dkpA1 SER 248 HB3 0.03 0.06 0.11 -0.04 3.93 4.08 3dkpA1 GLN 249 H 0.02 0.40 -0.20 -0.55 8.47 8.15 3dkpA1 GLN 249 HA 0.03 0.05 0.45 -0.75 4.36 4.14 3dkpA1 GLN 249 HB2 0.01 0.07 0.12 -0.04 2.15 2.31 3dkpA1 GLN 249 HB3 0.00 -0.04 -0.00 -0.04 2.02 1.94 3dkpA1 GLN 249 HG2 0.01 0.01 0.02 -0.04 2.40 2.40 3dkpA1 GLN 249 HG3 0.01 0.13 0.07 -0.04 2.39 2.56 3dkpA1 GLN 249 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.90 3dkpA1 GLN 249 HE22 0.00 0.03 -0.00 -0.04 7.69 7.68 3dkpA1 ILE 250 H 0.04 0.48 -0.11 -0.55 8.25 8.11 3dkpA1 ILE 250 HA 0.00 -0.03 0.53 -0.75 4.18 3.93 3dkpA1 ILE 250 HB 0.06 0.12 0.12 -0.04 1.89 2.15 3dkpA1 ILE 250 HG12 0.16 -0.07 -0.01 -0.04 1.49 1.53 3dkpA1 ILE 250 HG13 0.05 -0.00 0.03 -0.04 1.21 1.25 3dkpA1 ILE 250 HG23 0.13 -0.00 -0.19 -0.04 0.93 0.83 3dkpA1 ILE 250 HD13 0.08 -0.02 -0.12 -0.04 0.88 0.78 3dkpA1 HIS 251 H 0.13 0.61 -0.21 -0.55 8.41 8.40 3dkpA1 HIS 251 HA -0.00 0.01 0.27 -0.75 4.63 4.15 3dkpA1 HIS 251 HB2 -0.00 0.00 -0.01 -0.04 3.26 3.21 3dkpA1 HIS 251 HB3 0.01 0.16 0.13 -0.04 3.20 3.45 3dkpA1 HIS 251 HD2 -0.00 -0.02 -0.36 -0.04 6.97 6.54 3dkpA1 HIS 251 HE1 0.04 0.01 -0.03 -0.04 7.75 7.72 3dkpA1 ARG 252 H 0.07 0.52 -0.12 -0.55 8.46 8.38 3dkpA1 ARG 252 HA -0.09 0.05 0.45 -0.75 4.34 3.99 3dkpA1 ARG 252 HB2 0.02 0.04 0.13 -0.04 1.90 2.05 3dkpA1 ARG 252 HB3 -0.00 -0.01 0.00 -0.04 1.80 1.75 3dkpA1 ARG 252 HG2 0.06 -0.02 0.01 -0.04 1.67 1.68 3dkpA1 ARG 252 HG3 0.10 0.15 0.04 -0.04 1.67 1.92 3dkpA1 ARG 252 HD2 0.05 -0.03 -0.03 -0.04 3.22 3.17 3dkpA1 ARG 252 HD3 0.03 -0.03 -0.03 -0.04 3.22 3.15 3dkpA1 GLU 253 H -0.02 0.50 -0.17 -0.55 8.60 8.36 3dkpA1 GLU 253 HA -0.02 0.04 0.45 -0.75 4.29 4.00 3dkpA1 GLU 253 HB2 -0.04 0.01 0.11 -0.04 2.09 2.13 3dkpA1 GLU 253 HB3 -0.07 0.10 0.13 -0.04 1.99 2.11 3dkpA1 GLU 253 HG2 -0.15 -0.09 -0.14 -0.04 2.34 1.92 3dkpA1 GLU 253 HG3 -0.06 0.00 -0.14 -0.04 2.34 2.10 3dkpA1 LEU 254 H -0.07 0.58 -0.21 -0.55 8.37 8.12 3dkpA1 LEU 254 HA -0.09 -0.01 0.31 -0.75 4.35 3.81 3dkpA1 LEU 254 HB2 -0.09 0.14 0.07 -0.04 1.64 1.72 3dkpA1 LEU 254 HB3 -0.07 -0.00 -0.18 -0.04 1.64 1.34 3dkpA1 LEU 254 HG -0.05 -0.05 -0.07 -0.04 1.64 1.43 3dkpA1 LEU 254 HD13 0.04 -0.01 -0.19 -0.04 0.93 0.72 3dkpA1 LEU 254 HD23 -0.08 -0.00 -0.10 -0.04 0.89 0.66 3dkpA1 ILE 255 H -0.17 0.54 -0.18 -0.55 8.25 7.89 3dkpA1 ILE 255 HA -0.10 0.03 0.33 -0.75 4.18 3.69 3dkpA1 ILE 255 HB -0.13 0.09 0.18 -0.04 1.89 1.99 3dkpA1 ILE 255 HG12 -0.59 0.30 0.03 -0.04 1.49 1.20 3dkpA1 ILE 255 HG13 -0.29 -0.07 -0.02 -0.04 1.21 0.78 3dkpA1 ILE 255 HG23 -0.06 -0.02 -0.14 -0.04 0.93 0.68 3dkpA1 ILE 255 HD13 -0.19 0.00 0.01 -0.04 0.88 0.66 3dkpA1 LYS 256 H -0.06 0.53 -0.25 -0.55 8.42 8.08 3dkpA1 LYS 256 HA -0.04 0.03 0.28 -0.75 4.32 3.83 3dkpA1 LYS 256 HB2 -0.03 0.09 0.13 -0.04 1.87 2.02 3dkpA1 LYS 256 HB3 -0.03 0.01 0.12 -0.04 1.79 1.85 3dkpA1 LYS 256 HG2 -0.05 0.01 -0.02 -0.04 1.46 1.36 3dkpA1 LYS 256 HG3 -0.03 -0.03 0.01 -0.04 1.46 1.37 3dkpA1 LYS 256 HD2 -0.05 0.01 -0.02 -0.04 1.69 1.58 3dkpA1 LYS 256 HD3 -0.02 -0.04 -0.02 -0.04 1.68 1.56 3dkpA1 LYS 256 HE2 -0.03 0.02 -0.12 -0.04 2.99 2.82 3dkpA1 LYS 256 HE3 -0.12 0.05 -0.06 -0.04 2.99 2.82 3dkpA1 ILE 257 H -0.04 0.59 -0.05 -0.55 8.25 8.20 3dkpA1 ILE 257 HA -0.04 0.00 0.26 -0.75 4.18 3.65 3dkpA1 ILE 257 HB -0.05 0.00 0.03 -0.04 1.89 1.83 3dkpA1 ILE 257 HG12 -0.07 0.12 -0.01 -0.04 1.49 1.49 3dkpA1 ILE 257 HG13 -0.07 0.00 -0.25 -0.04 1.21 0.85 3dkpA1 ILE 257 HG23 0.03 0.01 -0.02 -0.04 0.93 0.91 3dkpA1 ILE 257 HD13 -0.11 -0.04 -0.18 -0.04 0.88 0.50 3dkpA1 SER 258 H -0.03 0.40 -0.59 -0.55 8.46 7.69 3dkpA1 SER 258 HA 0.01 0.18 0.82 -0.75 4.49 4.75 3dkpA1 SER 258 HB2 0.10 -0.11 0.06 -0.04 3.95 3.96 3dkpA1 SER 258 HB3 -0.04 -0.03 -0.07 -0.04 3.93 3.74 3dkpA1 GLU 259 H -0.01 0.35 -0.28 -0.55 8.60 8.10 3dkpA1 GLU 259 HA 0.01 -0.06 0.38 -0.75 4.29 3.86 3dkpA1 GLU 259 HB2 -0.02 0.08 0.11 -0.04 2.09 2.22 3dkpA1 GLU 259 HB3 -0.01 -0.06 -0.00 -0.04 1.99 1.88 3dkpA1 GLU 259 HG2 -0.01 -0.08 0.06 -0.04 2.34 2.26 3dkpA1 GLU 259 HG3 -0.02 0.21 0.18 -0.04 2.34 2.66 3dkpA1 GLY 260 H 0.01 0.09 0.20 -0.55 8.43 8.19 3dkpA1 GLY 260 HA2 0.01 -0.01 0.36 -0.51 4.01 3.87 3dkpA1 GLY 260 HA3 0.01 0.12 0.45 -0.51 4.01 4.08 3dkpA1 THR 261 H 0.05 0.52 -0.18 -0.55 8.28 8.12 3dkpA1 THR 261 HA 0.03 0.15 0.77 -0.75 4.39 4.58 3dkpA1 THR 261 HB 0.21 0.02 0.09 -0.04 4.32 4.60 3dkpA1 THR 261 HG23 0.08 0.03 -0.16 -0.04 1.22 1.14 3dkpA1 GLY 262 H 0.03 0.01 -0.05 -0.55 8.43 7.87 3dkpA1 GLY 262 HA2 -0.01 -0.02 0.25 -0.51 4.01 3.72 3dkpA1 GLY 262 HA3 -0.08 0.15 0.40 -0.51 4.01 3.97 3dkpA1 PHE 263 H 0.17 0.06 -0.37 -0.55 8.34 7.64 3dkpA1 PHE 263 HA 0.05 0.08 0.54 -0.75 4.62 4.53 3dkpA1 PHE 263 HB2 0.02 -0.02 -0.03 -0.04 3.15 3.07 3dkpA1 PHE 263 HB3 0.05 -0.04 -0.20 -0.04 3.06 2.83 3dkpA1 PHE 263 HD2 0.04 -0.08 -0.11 -0.04 7.28 7.09 3dkpA1 PHE 263 HE2 0.04 0.09 -0.25 -0.04 7.38 7.22 3dkpA1 PHE 263 HZ 0.04 0.04 -0.71 -0.04 7.32 6.65 3dkpA1 ARG 264 H 0.23 0.15 0.14 -0.55 8.46 8.43 3dkpA1 ARG 264 HA 0.07 0.15 0.83 -0.75 4.34 4.63 3dkpA1 ARG 264 HB2 0.26 -0.08 0.15 -0.04 1.90 2.19 3dkpA1 ARG 264 HB3 0.35 0.01 0.04 -0.04 1.80 2.16 3dkpA1 ARG 264 HG2 0.16 -0.02 -0.02 -0.04 1.67 1.74 3dkpA1 ARG 264 HG3 0.10 0.07 -0.33 -0.04 1.67 1.46 3dkpA1 ARG 264 HD2 0.15 0.12 -0.03 -0.04 3.22 3.42 3dkpA1 ARG 264 HD3 0.07 0.02 -0.05 -0.04 3.22 3.22 3dkpA1 ILE 265 H -0.06 0.29 0.14 -0.55 8.25 8.06 3dkpA1 ILE 265 HA 0.20 0.27 0.98 -0.75 4.18 4.88 3dkpA1 ILE 265 HB -0.07 0.00 0.01 -0.04 1.89 1.79 3dkpA1 ILE 265 HG12 0.05 0.01 -0.23 -0.04 1.49 1.28 3dkpA1 ILE 265 HG13 0.12 -0.12 -0.76 -0.04 1.21 0.42 3dkpA1 ILE 265 HG23 0.12 -0.02 -0.19 -0.04 0.93 0.80 3dkpA1 ILE 265 HD13 -0.01 0.00 -0.31 -0.04 0.88 0.52 3dkpA1 HIS 266 H 0.24 0.58 0.37 -0.55 8.41 9.06 3dkpA1 HIS 266 HA 0.21 0.16 0.99 -0.75 4.63 5.24 3dkpA1 HIS 266 HB2 0.08 0.01 -0.03 -0.04 3.26 3.28 3dkpA1 HIS 266 HB3 -0.11 0.09 -0.08 -0.04 3.20 3.05 3dkpA1 HIS 266 HD2 0.49 -0.02 -0.24 -0.04 6.97 7.15 3dkpA1 HIS 266 HE1 0.25 0.01 -0.04 -0.04 7.75 7.92 3dkpA1 MET 267 H -0.13 0.20 0.23 -0.55 8.47 8.23 3dkpA1 MET 267 HA -0.25 0.36 0.73 -0.75 4.52 4.60 3dkpA1 MET 267 HB2 -0.31 -0.05 0.06 -0.04 2.15 1.82 3dkpA1 MET 267 HB3 -0.41 -0.03 0.06 -0.04 2.03 1.60 3dkpA1 MET 267 HG2 -0.24 0.15 0.01 -0.04 2.63 2.51 3dkpA1 MET 267 HG3 -0.83 -0.02 -0.12 -0.04 2.56 1.55 3dkpA1 MET 267 HE3 -0.03 0.00 -0.02 -0.04 2.10 2.01 3dkpA1 ILE 268 H -0.30 0.21 0.05 -0.55 8.25 7.66 3dkpA1 ILE 268 HA -0.10 0.19 1.07 -0.75 4.18 4.59 3dkpA1 ILE 268 HB -0.19 -0.02 0.07 -0.04 1.89 1.70 3dkpA1 ILE 268 HG12 -0.99 0.05 -0.15 -0.04 1.49 0.36 3dkpA1 ILE 268 HG13 -0.59 -0.09 -0.35 -0.04 1.21 0.13 3dkpA1 ILE 268 HG23 0.05 0.01 -0.21 -0.04 0.93 0.74 3dkpA1 ILE 268 HD13 -0.31 0.03 -0.12 -0.04 0.88 0.44 3dkpA1 HIS 269 H 0.10 0.19 0.06 -0.55 8.41 8.21 3dkpA1 HIS 269 HA -0.03 0.17 0.59 -0.75 4.63 4.60 3dkpA1 HIS 269 HB2 0.02 0.01 0.08 -0.04 3.26 3.32 3dkpA1 HIS 269 HB3 -0.01 -0.07 0.14 -0.04 3.20 3.21 3dkpA1 HIS 269 HD2 -0.00 0.11 -0.03 -0.04 6.97 7.00 3dkpA1 HIS 269 HE1 -0.05 -0.00 -0.03 -0.04 7.75 7.63 3dkpA1 LYS 270 H 0.10 0.17 0.17 -0.55 8.42 8.30 3dkpA1 LYS 270 HA -0.00 0.13 0.32 -0.75 4.32 4.02 3dkpA1 LYS 270 HB2 0.03 -0.05 0.18 -0.04 1.87 1.99 3dkpA1 LYS 270 HB3 0.00 0.10 -0.02 -0.04 1.79 1.83 3dkpA1 LYS 270 HG2 -0.06 0.06 0.06 -0.04 1.46 1.48 3dkpA1 LYS 270 HG3 -0.02 -0.05 0.11 -0.04 1.46 1.46 3dkpA1 LYS 270 HD2 -0.01 -0.01 0.04 -0.04 1.69 1.67 3dkpA1 LYS 270 HD3 -0.02 0.04 0.02 -0.04 1.68 1.68 3dkpA1 LYS 270 HE2 -0.04 0.03 0.02 -0.04 2.99 2.96 3dkpA1 LYS 270 HE3 -0.07 0.04 0.01 -0.04 2.99 2.93 3dkpA1 ALA 271 H 0.05 0.08 -0.06 -0.55 8.40 7.93 3dkpA1 ALA 271 HA 0.03 0.13 0.52 -0.75 4.34 4.27 3dkpA1 ALA 271 HB3 0.03 0.03 0.06 -0.04 1.41 1.49 3dkpA1 ALA 272 H 0.10 0.04 -0.25 -0.55 8.40 7.74 3dkpA1 ALA 272 HA 0.06 0.10 0.53 -0.75 4.34 4.27 3dkpA1 ALA 272 HB3 0.22 0.02 0.07 -0.04 1.41 1.68 3dkpA1 VAL 273 H 0.08 0.45 -0.21 -0.55 8.24 8.01 3dkpA1 VAL 273 HA 0.10 0.05 0.46 -0.75 4.13 3.99 3dkpA1 VAL 273 HB 0.05 0.12 0.14 -0.04 2.12 2.39 3dkpA1 VAL 273 HG13 0.19 0.01 -0.12 -0.04 0.97 1.01 3dkpA1 VAL 273 HG23 0.04 0.05 -0.18 -0.04 0.95 0.82 3dkpA1 ALA 274 H 0.05 0.55 0.04 -0.55 8.40 8.50 3dkpA1 ALA 274 HA 0.06 0.05 0.44 -0.75 4.34 4.13 3dkpA1 ALA 274 HB3 0.03 -0.01 0.13 -0.04 1.41 1.51 3dkpA1 ALA 275 H 0.03 0.47 -0.25 -0.55 8.40 8.11 3dkpA1 ALA 275 HA 0.01 0.11 0.45 -0.75 4.34 4.16 3dkpA1 ALA 275 HB3 -0.00 -0.05 0.10 -0.04 1.41 1.41 3dkpA1 LYS 276 H 0.04 0.38 -0.39 -0.55 8.42 7.90 3dkpA1 LYS 276 HA 0.05 0.03 0.35 -0.75 4.32 3.99 3dkpA1 LYS 276 HB2 0.01 0.26 -0.06 -0.04 1.87 2.04 3dkpA1 LYS 276 HB3 0.02 -0.12 0.21 -0.04 1.79 1.86 3dkpA1 LYS 276 HG2 0.03 0.15 -0.13 -0.04 1.46 1.47 3dkpA1 LYS 276 HG3 0.02 -0.02 -0.09 -0.04 1.46 1.33 3dkpA1 LYS 276 HD2 0.03 -0.05 -0.01 -0.04 1.69 1.61 3dkpA1 LYS 276 HD3 0.04 -0.04 0.04 -0.04 1.68 1.68 3dkpA1 LYS 276 HE2 0.03 -0.01 -0.03 -0.04 2.99 2.94 3dkpA1 LYS 276 HE3 0.02 -0.03 -0.05 -0.04 2.99 2.88 3dkpA1 LYS 277 H -0.02 0.33 -0.11 -0.55 8.42 8.07 3dkpA1 LYS 277 HA -0.17 0.13 0.23 -0.75 4.32 3.76 3dkpA1 LYS 277 HB2 -0.15 -0.02 0.07 -0.04 1.87 1.73 3dkpA1 LYS 277 HB3 -0.48 -0.06 0.01 -0.04 1.79 1.21 3dkpA1 LYS 277 HG2 -0.50 0.02 0.08 -0.04 1.46 1.01 3dkpA1 LYS 277 HG3 -0.21 0.02 0.03 -0.04 1.46 1.26 3dkpA1 LYS 277 HD2 -0.17 -0.04 -0.00 -0.04 1.69 1.44 3dkpA1 LYS 277 HD3 -0.62 -0.04 -0.05 -0.04 1.68 0.93 3dkpA1 LYS 277 HE2 -0.63 0.02 -0.04 -0.04 2.99 2.29 3dkpA1 LYS 277 HE3 -0.22 0.02 0.00 -0.04 2.99 2.75 3dkpA1 PHE 278 H 0.06 0.10 -0.38 -0.55 8.34 7.57 3dkpA1 PHE 278 HA -0.38 0.17 0.86 -0.75 4.62 4.52 3dkpA1 PHE 278 HB2 -0.10 0.05 -0.02 -0.04 3.15 3.03 3dkpA1 PHE 278 HB3 -0.46 -0.02 0.10 -0.04 3.06 2.64 3dkpA1 PHE 278 HD2 -1.18 0.01 -0.13 -0.04 7.28 5.95 3dkpA1 PHE 278 HE2 -0.64 -0.04 -0.08 -0.04 7.38 6.57 3dkpA1 PHE 278 HZ -0.42 -0.01 -0.06 -0.04 7.32 6.79 3dkpA1 GLY 279 H 0.03 0.39 -0.37 -0.55 8.43 7.94 3dkpA1 GLY 279 HA2 0.10 0.16 0.17 -0.51 4.01 3.93 3dkpA1 GLY 279 HA3 0.06 0.06 0.25 -0.51 4.01 3.86 3dkpA1 PRO 280 HA 0.09 0.08 0.49 -0.51 4.44 4.60 3dkpA1 PRO 280 HB2 0.04 0.01 -0.00 -0.04 2.28 2.29 3dkpA1 PRO 280 HB3 0.05 0.01 0.06 -0.04 2.02 2.09 3dkpA1 PRO 280 HG2 0.05 0.13 -0.03 -0.04 2.03 2.13 3dkpA1 PRO 280 HG3 0.08 -0.05 -0.18 -0.04 2.03 1.84 3dkpA1 PRO 280 HD2 0.06 0.25 0.11 -0.04 3.68 4.06 3dkpA1 PRO 280 HD3 0.09 0.04 -0.27 -0.04 3.65 3.48 3dkpA1 LYS 281 H 0.04 0.08 -0.34 -0.55 8.42 7.65 3dkpA1 LYS 281 HA 0.02 0.25 0.77 -0.75 4.32 4.61 3dkpA1 SER 282 H 0.08 0.41 -0.65 -0.55 8.46 7.74 3dkpA1 SER 282 HA 0.02 0.14 0.69 -0.75 4.49 4.59 3dkpA1 SER 282 HB2 0.03 -0.07 0.16 -0.04 3.95 4.02 3dkpA1 SER 282 HB3 0.04 0.00 -0.12 -0.04 3.93 3.81 3dkpA1 SER 283 H 0.03 0.12 0.13 -0.55 8.46 8.20 3dkpA1 SER 283 HA -0.02 0.13 0.41 -0.75 4.49 4.25 3dkpA1 SER 283 HB2 -0.02 0.03 0.08 -0.04 3.95 3.99 3dkpA1 SER 283 HB3 -0.00 0.03 0.14 -0.04 3.93 4.06 3dkpA1 LYS 284 H 0.08 0.08 -0.25 -0.55 8.42 7.76 3dkpA1 LYS 284 HA -1.27 -0.01 0.19 -0.75 4.32 2.47 3dkpA1 LYS 284 HB2 -0.22 0.35 0.14 -0.04 1.87 2.11 3dkpA1 LYS 284 HB3 -0.36 -0.13 -0.09 -0.04 1.79 1.16 3dkpA1 LYS 284 HG2 -0.04 -0.06 -0.26 -0.04 1.46 1.06 3dkpA1 LYS 284 HG3 -0.07 0.18 -0.45 -0.04 1.46 1.09 3dkpA1 LYS 284 HD2 -0.06 0.01 -0.07 -0.04 1.69 1.53 3dkpA1 LYS 284 HD3 -0.06 -0.07 -0.15 -0.04 1.68 1.36 3dkpA1 LYS 284 HE2 0.05 -0.04 0.04 -0.04 2.99 2.99 3dkpA1 LYS 284 HE3 0.00 0.10 -0.00 -0.04 2.99 3.05 3dkpA1 LYS 285 H -0.19 0.02 -0.44 -0.55 8.42 7.25 3dkpA1 LYS 285 HA -0.20 0.24 0.74 -0.75 4.32 4.35 3dkpA1 LYS 285 HB2 0.02 -0.07 0.15 -0.04 1.87 1.93 3dkpA1 LYS 285 HB3 -0.01 0.02 0.07 -0.04 1.79 1.83 3dkpA1 LYS 285 HG2 -0.10 0.12 -0.17 -0.04 1.46 1.27 3dkpA1 LYS 285 HG3 -0.04 -0.05 -0.05 -0.04 1.46 1.28 3dkpA1 LYS 285 HD2 -0.04 0.01 -0.06 -0.04 1.69 1.57 3dkpA1 LYS 285 HD3 -0.04 0.03 -0.03 -0.04 1.68 1.60 3dkpA1 LYS 285 HE2 0.00 -0.02 -0.00 -0.04 2.99 2.93 3dkpA1 LYS 285 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.92 3dkpA1 PHE 286 H -0.66 0.62 -0.17 -0.55 8.34 7.57 3dkpA1 PHE 286 HA 0.18 0.04 0.42 -0.75 4.62 4.51 3dkpA1 PHE 286 HB2 -0.17 -0.04 -0.15 -0.04 3.15 2.75 3dkpA1 PHE 286 HB3 0.16 0.06 -0.01 -0.04 3.06 3.22 3dkpA1 PHE 286 HD2 -1.05 0.05 -0.38 -0.04 7.28 5.86 3dkpA1 PHE 286 HE2 -0.22 -0.05 -0.00 -0.04 7.38 7.07 3dkpA1 PHE 286 HZ -0.03 0.23 -0.09 -0.04 7.32 7.38 3dkpA1 ASP 287 H 0.42 0.40 0.25 -0.55 8.40 8.92 3dkpA1 ASP 287 HA 0.20 0.31 0.76 -0.75 4.63 5.16 3dkpA1 ASP 287 HB2 0.39 0.04 0.14 -0.04 2.71 3.23 3dkpA1 ASP 287 HB3 0.43 0.05 -0.02 -0.04 2.70 3.12 3dkpA1 ILE 288 H 0.48 0.42 0.33 -0.55 8.25 8.93 3dkpA1 ILE 288 HA 0.29 0.28 1.03 -0.75 4.18 5.03 3dkpA1 ILE 288 HB 0.16 -0.07 0.02 -0.04 1.89 1.95 3dkpA1 ILE 288 HG12 0.11 0.09 -0.21 -0.04 1.49 1.44 3dkpA1 ILE 288 HG13 0.19 -0.10 -0.52 -0.04 1.21 0.74 3dkpA1 ILE 288 HG23 0.06 -0.02 -0.27 -0.04 0.93 0.66 3dkpA1 ILE 288 HD13 -0.12 0.01 -0.21 -0.04 0.88 0.51 3dkpA1 LEU 289 H -0.06 0.66 0.34 -0.55 8.37 8.75 3dkpA1 LEU 289 HA -0.29 0.21 1.02 -0.75 4.35 4.54 3dkpA1 LEU 289 HB2 -2.24 0.02 -0.04 -0.04 1.64 -0.66 3dkpA1 LEU 289 HB3 -0.59 0.02 0.16 -0.04 1.64 1.20 3dkpA1 LEU 289 HG -0.37 -0.05 -0.41 -0.04 1.64 0.77 3dkpA1 LEU 289 HD13 -0.59 0.03 -0.14 -0.04 0.93 0.19 3dkpA1 LEU 289 HD23 -0.44 -0.00 -0.13 -0.04 0.89 0.27 3dkpA1 VAL 290 H -0.10 0.70 0.34 -0.55 8.24 8.64 3dkpA1 VAL 290 HA -0.08 0.23 1.08 -0.75 4.13 4.61 3dkpA1 VAL 290 HB -0.01 -0.04 0.05 -0.04 2.12 2.07 3dkpA1 VAL 290 HG13 -0.00 -0.01 -0.02 -0.04 0.97 0.90 3dkpA1 VAL 290 HG23 0.08 0.01 -0.19 -0.04 0.95 0.80 3dkpA1 THR 291 H -0.09 0.70 0.38 -0.55 8.28 8.72 3dkpA1 THR 291 HA -0.14 0.04 0.76 -0.75 4.39 4.30 3dkpA1 THR 291 HB -0.20 0.07 -0.43 -0.04 4.32 3.72 3dkpA1 THR 291 HG23 -0.11 0.04 -0.24 -0.04 1.22 0.88 3dkpA1 THR 292 H -0.09 0.08 0.17 -0.55 8.28 7.90 3dkpA1 THR 292 HA -0.06 0.51 0.95 -0.75 4.39 5.04 3dkpA1 THR 292 HB -0.05 0.09 0.12 -0.04 4.32 4.44 3dkpA1 THR 292 HG23 -0.07 0.01 -0.27 -0.04 1.22 0.85 3dkpA1 PRO 293 HA 0.04 0.15 0.40 -0.51 4.44 4.51 3dkpA1 PRO 293 HB2 0.07 0.02 0.04 -0.04 2.28 2.37 3dkpA1 PRO 293 HB3 0.20 0.08 0.04 -0.04 2.02 2.31 3dkpA1 PRO 293 HG2 -0.09 0.05 0.08 -0.04 2.03 2.03 3dkpA1 PRO 293 HG3 0.06 0.07 0.00 -0.04 2.03 2.12 3dkpA1 PRO 293 HD2 -0.05 0.10 0.25 -0.04 3.68 3.94 3dkpA1 PRO 293 HD3 -0.06 0.38 0.22 -0.04 3.65 4.15 3dkpA1 ASN 294 H -0.01 0.15 -0.07 -0.55 8.53 8.06 3dkpA1 ASN 294 HA 0.03 0.16 0.35 -0.75 4.76 4.54 3dkpA1 ASN 294 HB2 -0.02 -0.06 0.07 -0.04 2.88 2.84 3dkpA1 ASN 294 HB3 0.01 0.08 -0.03 -0.04 2.79 2.81 3dkpA1 ASN 294 HD21 -0.01 0.04 0.01 -0.04 7.03 7.04 3dkpA1 ASN 294 HD22 -0.01 -0.01 0.02 -0.04 7.74 7.70 3dkpA1 ARG 295 H -0.02 0.01 -0.25 -0.55 8.46 7.65 3dkpA1 ARG 295 HA -0.00 0.12 0.43 -0.75 4.34 4.14 3dkpA1 ARG 295 HB2 -0.07 -0.03 0.10 -0.04 1.90 1.85 3dkpA1 ARG 295 HB3 -0.07 -0.10 0.13 -0.04 1.80 1.72 3dkpA1 ARG 295 HG2 -0.12 0.02 0.05 -0.04 1.67 1.58 3dkpA1 ARG 295 HG3 -0.07 0.05 -0.25 -0.04 1.67 1.36 3dkpA1 ARG 295 HD2 -0.05 0.16 -0.02 -0.04 3.22 3.26 3dkpA1 ARG 295 HD3 0.00 -0.02 0.05 -0.04 3.22 3.22 3dkpA1 LEU 296 H -0.01 0.36 -0.23 -0.55 8.37 7.94 3dkpA1 LEU 296 HA -0.02 0.07 0.35 -0.75 4.35 4.00 3dkpA1 LEU 296 HB2 -0.05 -0.04 -0.00 -0.04 1.64 1.50 3dkpA1 LEU 296 HB3 -0.01 0.09 0.08 -0.04 1.64 1.75 3dkpA1 LEU 296 HG -0.00 0.03 -0.27 -0.04 1.64 1.36 3dkpA1 LEU 296 HD13 -0.04 -0.00 -0.08 -0.04 0.93 0.77 3dkpA1 LEU 296 HD23 -0.01 -0.00 -0.15 -0.04 0.89 0.69 3dkpA1 ILE 297 H 0.03 0.39 -0.23 -0.55 8.25 7.89 3dkpA1 ILE 297 HA 0.01 0.08 0.31 -0.75 4.18 3.83 3dkpA1 ILE 297 HB 0.05 0.00 0.09 -0.04 1.89 1.99 3dkpA1 ILE 297 HG12 0.02 0.09 0.06 -0.04 1.49 1.62 3dkpA1 ILE 297 HG13 0.02 -0.10 -0.04 -0.04 1.21 1.04 3dkpA1 ILE 297 HG23 0.02 0.00 -0.13 -0.04 0.93 0.78 3dkpA1 ILE 297 HD13 -0.00 0.01 -0.02 -0.04 0.88 0.83 3dkpA1 TYR 298 H 0.15 0.49 -0.19 -0.55 8.29 8.19 3dkpA1 TYR 298 HA -0.00 0.04 0.45 -0.75 4.56 4.30 3dkpA1 TYR 298 HB2 -0.01 0.03 0.14 -0.04 3.06 3.18 3dkpA1 TYR 298 HB3 -0.01 0.08 0.13 -0.04 2.98 3.14 3dkpA1 TYR 298 HD2 -0.00 0.01 -0.12 -0.04 7.15 6.99 3dkpA1 TYR 298 HE2 0.00 0.01 -0.06 -0.04 6.85 6.77 3dkpA1 LEU 299 H 0.11 0.41 -0.28 -0.55 8.37 8.07 3dkpA1 LEU 299 HA 0.03 0.03 0.43 -0.75 4.35 4.08 3dkpA1 LEU 299 HB2 0.03 0.14 0.06 -0.04 1.64 1.82 3dkpA1 LEU 299 HB3 0.04 -0.05 -0.22 -0.04 1.64 1.37 3dkpA1 LEU 299 HG 0.10 0.14 0.03 -0.04 1.64 1.87 3dkpA1 LEU 299 HD13 -0.02 -0.03 -0.12 -0.04 0.93 0.71 3dkpA1 LEU 299 HD23 0.10 0.01 -0.06 -0.04 0.89 0.90 3dkpA1 LEU 300 H 0.00 0.47 -0.11 -0.55 8.37 8.19 3dkpA1 LEU 300 HA 0.00 0.03 0.42 -0.75 4.35 4.05 3dkpA1 LEU 300 HB2 -0.00 0.03 0.12 -0.04 1.64 1.74 3dkpA1 LEU 300 HB3 -0.01 0.01 -0.01 -0.04 1.64 1.59 3dkpA1 LEU 300 HG 0.01 0.08 0.00 -0.04 1.64 1.69 3dkpA1 LEU 300 HD13 0.01 -0.02 -0.13 -0.04 0.93 0.74 3dkpA1 LEU 300 HD23 0.02 0.01 -0.03 -0.04 0.89 0.84 3dkpA1 LYS 301 H -0.09 0.31 -0.47 -0.55 8.42 7.61 3dkpA1 LYS 301 HA -0.05 0.13 0.52 -0.75 4.32 4.16 3dkpA1 LYS 301 HB2 -0.13 0.04 0.05 -0.04 1.87 1.79 3dkpA1 LYS 301 HB3 -0.09 -0.08 0.06 -0.04 1.79 1.64 3dkpA1 LYS 301 HG2 -0.03 0.13 -0.02 -0.04 1.46 1.50 3dkpA1 LYS 301 HG3 -0.03 -0.11 -0.04 -0.04 1.46 1.24 3dkpA1 LYS 301 HD2 -0.03 0.00 -0.03 -0.04 1.69 1.59 3dkpA1 LYS 301 HD3 -0.03 0.07 -0.37 -0.04 1.68 1.31 3dkpA1 LYS 301 HE2 -0.01 -0.06 -0.05 -0.04 2.99 2.83 3dkpA1 LYS 301 HE3 -0.01 0.02 -0.06 -0.04 2.99 2.90 3dkpA1 GLN 302 H -0.16 0.20 -0.22 -0.55 8.47 7.74 3dkpA1 GLN 302 HA -0.18 -0.05 0.48 -0.75 4.36 3.86 3dkpA1 GLN 302 HB2 -0.07 -0.06 0.10 -0.04 2.15 2.08 3dkpA1 GLN 302 HB3 -0.07 0.09 -0.06 -0.04 2.02 1.94 3dkpA1 GLN 302 HG2 -0.30 -0.08 0.02 -0.04 2.40 2.01 3dkpA1 GLN 302 HG3 -0.35 0.27 0.10 -0.04 2.39 2.37 3dkpA1 GLN 302 HE21 0.12 0.06 -0.07 -0.04 6.97 7.03 3dkpA1 GLN 302 HE22 0.06 -0.04 -0.04 -0.04 7.69 7.63 3dkpA1 ASP 303 H -0.05 0.10 0.06 -0.55 8.40 7.96 3dkpA1 ASP 303 HA -0.02 0.13 0.86 -0.75 4.63 4.84 3dkpA1 ASP 303 HB2 -0.03 0.06 -0.02 -0.04 2.71 2.67 3dkpA1 ASP 303 HB3 -0.03 -0.06 0.18 -0.04 2.70 2.76 3dkpA1 PRO 304 HA -0.01 0.11 0.36 -0.51 4.44 4.39 3dkpA1 PRO 304 HB2 0.01 0.11 0.04 -0.04 2.28 2.39 3dkpA1 PRO 304 HB3 0.00 -0.04 0.09 -0.04 2.02 2.03 3dkpA1 PRO 304 HG2 0.01 0.05 -0.06 -0.04 2.03 1.99 3dkpA1 PRO 304 HG3 0.01 -0.02 0.05 -0.04 2.03 2.02 3dkpA1 PRO 304 HD2 0.00 0.05 0.05 -0.04 3.68 3.74 3dkpA1 PRO 304 HD3 0.00 0.09 0.41 -0.04 3.65 4.10 3dkpA1 PRO 305 HA -0.02 0.19 0.32 -0.51 4.44 4.42 3dkpA1 PRO 305 HB2 0.02 -0.04 0.13 -0.04 2.28 2.35 3dkpA1 PRO 305 HB3 0.01 0.07 0.21 -0.04 2.02 2.27 3dkpA1 PRO 305 HG2 0.01 -0.04 0.15 -0.04 2.03 2.10 3dkpA1 PRO 305 HG3 -0.01 0.18 0.18 -0.04 2.03 2.34 3dkpA1 PRO 305 HD2 0.01 0.03 0.18 -0.04 3.68 3.85 3dkpA1 PRO 305 HD3 -0.00 0.06 0.25 -0.04 3.65 3.91 3dkpA1 GLY 306 H 0.00 0.64 0.29 -0.55 8.43 8.82 3dkpA1 GLY 306 HA2 0.05 0.09 0.54 -0.51 4.01 4.17 3dkpA1 GLY 306 HA3 0.05 -0.07 0.37 -0.51 4.01 3.84 3dkpA1 ILE 307 H 0.05 0.28 -0.40 -0.55 8.25 7.63 3dkpA1 ILE 307 HA 0.14 0.23 0.37 -0.75 4.18 4.18 3dkpA1 ILE 307 HB 0.08 0.01 -0.35 -0.04 1.89 1.58 3dkpA1 ILE 307 HG12 0.20 0.05 -0.14 -0.04 1.49 1.56 3dkpA1 ILE 307 HG13 0.27 0.10 0.04 -0.04 1.21 1.58 3dkpA1 ILE 307 HG23 0.04 -0.03 -0.31 -0.04 0.93 0.60 3dkpA1 ILE 307 HD13 0.00 -0.04 -0.13 -0.04 0.88 0.67 3dkpA1 ASP 308 H 0.19 0.28 0.08 -0.55 8.40 8.40 3dkpA1 ASP 308 HA 0.07 0.17 0.86 -0.75 4.63 4.98 3dkpA1 ASP 308 HB2 0.08 0.07 0.01 -0.04 2.71 2.82 3dkpA1 ASP 308 HB3 0.12 0.04 0.13 -0.04 2.70 2.95 3dkpA1 LEU 309 H 0.06 0.28 0.11 -0.55 8.37 8.27 3dkpA1 LEU 309 HA 0.12 0.18 0.71 -0.75 4.35 4.61 3dkpA1 LEU 309 HB2 0.03 0.21 -0.17 -0.04 1.64 1.67 3dkpA1 LEU 309 HB3 0.05 -0.02 0.02 -0.04 1.64 1.65 3dkpA1 LEU 309 HG 0.06 -0.00 -0.24 -0.04 1.64 1.41 3dkpA1 LEU 309 HD13 0.03 0.00 -0.13 -0.04 0.93 0.79 3dkpA1 LEU 309 HD23 0.08 0.01 -0.24 -0.04 0.89 0.71 3dkpA1 ALA 310 H 0.06 0.08 -0.18 -0.55 8.40 7.81 3dkpA1 ALA 310 HA 0.02 -0.02 0.35 -0.75 4.34 3.93 3dkpA1 ALA 310 HB3 0.03 0.03 0.08 -0.04 1.41 1.50 3dkpA1 SER 311 H 0.07 0.11 -0.34 -0.55 8.46 7.75 3dkpA1 SER 311 HA 0.03 0.17 0.94 -0.75 4.49 4.87 3dkpA1 SER 311 HB2 0.07 0.19 -0.15 -0.04 3.95 4.03 3dkpA1 SER 311 HB3 0.05 -0.05 0.08 -0.04 3.93 3.97 3dkpA1 VAL 312 H 0.07 0.31 -0.25 -0.55 8.24 7.82 3dkpA1 VAL 312 HA 0.12 -0.06 0.18 -0.75 4.13 3.62 3dkpA1 VAL 312 HB 0.07 0.07 0.03 -0.04 2.12 2.25 3dkpA1 VAL 312 HG13 0.11 -0.05 -0.39 -0.04 0.97 0.59 3dkpA1 VAL 312 HG23 0.12 -0.05 -0.14 -0.04 0.95 0.84 3dkpA1 GLU 313 H 0.09 0.67 0.34 -0.55 8.60 9.16 3dkpA1 GLU 313 HA -0.12 0.10 0.65 -0.75 4.29 4.16 3dkpA1 GLU 313 HB2 0.06 0.04 0.15 -0.04 2.09 2.30 3dkpA1 GLU 313 HB3 -0.14 0.03 0.03 -0.04 1.99 1.86 3dkpA1 GLU 313 HG2 -0.08 -0.10 -0.10 -0.04 2.34 2.02 3dkpA1 GLU 313 HG3 0.03 0.26 0.09 -0.04 2.34 2.67 3dkpA1 TRP 314 H 0.20 0.20 0.24 -0.55 7.97 8.06 3dkpA1 TRP 314 HA 0.06 0.37 1.03 -0.75 4.62 5.33 3dkpA1 TRP 314 HB2 0.04 -0.03 0.14 -0.04 3.23 3.33 3dkpA1 TRP 314 HB3 0.03 -0.11 -0.07 -0.04 3.23 3.04 3dkpA1 TRP 314 HD1 0.03 -0.02 -0.10 -0.04 7.22 7.10 3dkpA1 TRP 314 HE1 0.04 0.10 -0.09 -0.04 10.20 10.20 3dkpA1 TRP 314 HE3 0.06 -0.04 -0.18 -0.04 7.59 7.40 3dkpA1 TRP 314 HZ2 0.06 0.31 0.08 -0.04 7.44 7.84 3dkpA1 TRP 314 HZ3 0.08 -0.07 -0.61 -0.04 7.13 6.48 3dkpA1 TRP 314 HH2 0.07 0.27 -0.19 -0.04 7.19 7.30 3dkpA1 LEU 315 H 0.30 0.76 0.30 -0.55 8.37 9.19 3dkpA1 LEU 315 HA 0.14 0.20 1.00 -0.75 4.35 4.95 3dkpA1 LEU 315 HB2 0.16 0.05 -0.07 -0.04 1.64 1.73 3dkpA1 LEU 315 HB3 0.18 0.05 0.12 -0.04 1.64 1.95 3dkpA1 LEU 315 HG 0.10 -0.09 -0.23 -0.04 1.64 1.38 3dkpA1 LEU 315 HD13 0.07 0.01 -0.10 -0.04 0.93 0.86 3dkpA1 LEU 315 HD23 0.18 0.01 -0.12 -0.04 0.89 0.91 3dkpA1 VAL 316 H 0.03 0.75 0.39 -0.55 8.24 8.86 3dkpA1 VAL 316 HA 0.07 0.32 1.14 -0.75 4.13 4.90 3dkpA1 VAL 316 HB -0.32 -0.06 0.15 -0.04 2.12 1.84 3dkpA1 VAL 316 HG13 -0.89 -0.04 -0.22 -0.04 0.97 -0.21 3dkpA1 VAL 316 HG23 -0.10 0.02 -0.16 -0.04 0.95 0.67 3dkpA1 VAL 317 H 0.06 0.68 0.42 -0.55 8.24 8.85 3dkpA1 VAL 317 HA -0.04 0.18 1.06 -0.75 4.13 4.57 3dkpA1 VAL 317 HB 0.07 -0.05 0.24 -0.04 2.12 2.33 3dkpA1 VAL 317 HG13 0.05 -0.02 -0.10 -0.04 0.97 0.85 3dkpA1 VAL 317 HG23 0.05 0.03 -0.12 -0.04 0.95 0.87 3dkpA1 ASP 318 H -0.11 0.88 0.35 -0.55 8.40 8.97 3dkpA1 ASP 318 HA 0.04 0.06 0.90 -0.75 4.63 4.88 3dkpA1 ASP 318 HB2 -0.27 0.06 -0.03 -0.04 2.71 2.43 3dkpA1 ASP 318 HB3 -0.06 0.02 0.09 -0.04 2.70 2.71 3dkpA1 GLU 319 H 0.09 0.10 0.07 -0.55 8.60 8.31 3dkpA1 GLU 319 HA 0.04 -0.16 0.44 -0.75 4.29 3.86 3dkpA1 GLU 319 HB2 -0.05 0.21 0.25 -0.04 2.09 2.45 3dkpA1 GLU 319 HB3 -0.03 -0.10 0.29 -0.04 1.99 2.11 3dkpA1 GLU 319 HG2 0.02 -0.02 -0.09 -0.04 2.34 2.21 3dkpA1 GLU 319 HG3 -0.01 0.03 0.02 -0.04 2.34 2.34 3dkpA1 SER 320 H 0.07 0.89 0.15 -0.55 8.46 9.02 3dkpA1 SER 320 HA -0.06 0.11 0.38 -0.75 4.49 4.16 3dkpA1 SER 320 HB2 0.14 -0.10 -0.11 -0.04 3.95 3.84 3dkpA1 SER 320 HB3 0.37 0.04 -0.06 -0.04 3.93 4.25 3dkpA1 ASP 321 H 0.07 -0.05 -0.07 -0.55 8.40 7.80 3dkpA1 ASP 321 HA 0.10 0.12 0.41 -0.75 4.63 4.51 3dkpA1 ASP 321 HB2 0.03 0.12 -0.01 -0.04 2.71 2.81 3dkpA1 ASP 321 HB3 0.05 0.11 0.13 -0.04 2.70 2.94 3dkpA1 LYS 322 H -0.02 0.03 -0.23 -0.55 8.42 7.65 3dkpA1 LYS 322 HA -0.03 0.11 0.35 -0.75 4.32 3.99 3dkpA1 LYS 322 HB2 -0.10 0.10 0.19 -0.04 1.87 2.03 3dkpA1 LYS 322 HB3 -0.07 0.04 0.08 -0.04 1.79 1.80 3dkpA1 LYS 322 HG2 -0.02 -0.17 0.14 -0.04 1.46 1.37 3dkpA1 LYS 322 HG3 -0.03 0.01 0.10 -0.04 1.46 1.50 3dkpA1 LYS 322 HD2 -0.02 0.09 0.02 -0.04 1.69 1.74 3dkpA1 LYS 322 HD3 -0.00 -0.06 -0.05 -0.04 1.68 1.53 3dkpA1 LYS 322 HE2 -0.01 0.03 0.04 -0.04 2.99 3.01 3dkpA1 LYS 322 HE3 -0.00 0.08 0.01 -0.04 2.99 3.04 3dkpA1 LEU 323 H -0.23 0.46 0.02 -0.55 8.37 8.07 3dkpA1 LEU 323 HA -0.45 -0.03 0.44 -0.75 4.35 3.56 3dkpA1 LEU 323 HB2 -0.86 0.06 0.12 -0.04 1.64 0.91 3dkpA1 LEU 323 HB3 -2.34 -0.02 0.01 -0.04 1.64 -0.75 3dkpA1 LEU 323 HG -0.38 0.03 0.11 -0.04 1.64 1.35 3dkpA1 LEU 323 HD13 -0.42 -0.01 -0.16 -0.04 0.93 0.29 3dkpA1 LEU 323 HD23 -0.50 -0.03 0.02 -0.04 0.89 0.33 3dkpA1 PHE 324 H -0.02 0.58 -0.21 -0.55 8.34 8.13 3dkpA1 PHE 324 HA 0.04 0.05 0.54 -0.75 4.62 4.49 3dkpA1 PHE 324 HB2 -0.05 0.01 0.03 -0.04 3.15 3.09 3dkpA1 PHE 324 HB3 -0.02 -0.03 0.07 -0.04 3.06 3.05 3dkpA1 PHE 324 HD2 -0.08 0.18 -0.02 -0.04 7.28 7.32 3dkpA1 PHE 324 HE2 -0.60 -0.02 -0.04 -0.04 7.38 6.67 3dkpA1 PHE 324 HZ -1.56 0.05 -0.06 -0.04 7.32 5.71 3dkpA1 GLU 325 H -0.02 0.36 -0.54 -0.55 8.60 7.85 3dkpA1 GLU 325 HA 0.05 0.20 0.99 -0.75 4.29 4.78 3dkpA1 GLU 325 HB2 0.03 -0.07 0.01 -0.04 2.09 2.02 3dkpA1 GLU 325 HB3 -0.00 0.04 0.14 -0.04 1.99 2.12 3dkpA1 GLU 325 HG2 0.01 0.05 0.01 -0.04 2.34 2.37 3dkpA1 GLU 325 HG3 0.02 -0.04 0.06 -0.04 2.34 2.34 3dkpA1 ASP 326 H -0.08 0.26 0.13 -0.55 8.40 8.16 3dkpA1 ASP 326 HA -0.03 0.08 0.63 -0.75 4.63 4.56 3dkpA1 GLY 327 H -0.07 0.25 0.07 -0.55 8.43 8.14 3dkpA1 GLY 327 HA2 0.01 0.27 0.69 -0.51 4.01 4.47 3dkpA1 GLY 327 HA3 0.02 -0.07 0.22 -0.51 4.01 3.67 3dkpA1 GLY 330 HA2 0.03 0.07 0.26 -0.51 4.01 3.86 3dkpA1 GLY 330 HA3 0.04 -0.06 0.43 -0.51 4.01 3.91 3dkpA1 PHE 331 H 0.11 0.20 -1.04 -0.55 8.34 7.06 3dkpA1 PHE 331 HA -0.12 0.03 0.49 -0.75 4.62 4.27 3dkpA1 PHE 331 HB2 -0.19 -0.02 0.09 -0.04 3.15 2.98 3dkpA1 PHE 331 HB3 -0.30 0.16 0.03 -0.04 3.06 2.90 3dkpA1 PHE 331 HD2 -0.79 0.02 -0.12 -0.04 7.28 6.35 3dkpA1 PHE 331 HE2 -0.72 -0.00 -0.08 -0.04 7.38 6.54 3dkpA1 PHE 331 HZ -0.32 0.02 -0.08 -0.04 7.32 6.90 3dkpA1 ARG 332 H -0.00 0.22 -0.11 -0.55 8.46 8.01 3dkpA1 ARG 332 HA -0.24 0.04 0.27 -0.75 4.34 3.65 3dkpA1 ARG 332 HB2 0.10 0.07 0.10 -0.04 1.90 2.12 3dkpA1 ARG 332 HB3 0.22 0.06 -0.04 -0.04 1.80 1.99 3dkpA1 ARG 332 HG2 0.30 0.01 0.04 -0.04 1.67 1.97 3dkpA1 ARG 332 HG3 0.24 -0.04 0.10 -0.04 1.67 1.93 3dkpA1 ARG 332 HD2 0.18 0.03 0.02 -0.04 3.22 3.42 3dkpA1 ARG 332 HD3 0.33 0.02 0.01 -0.04 3.22 3.54 3dkpA1 ASP 333 H -0.02 0.20 -0.39 -0.55 8.40 7.65 3dkpA1 ASP 333 HA 0.03 0.11 0.51 -0.75 4.63 4.52 3dkpA1 ASP 333 HB2 0.00 0.10 0.06 -0.04 2.71 2.84 3dkpA1 ASP 333 HB3 0.01 0.01 -0.01 -0.04 2.70 2.67 3dkpA1 GLN 334 H -0.10 0.39 -0.14 -0.55 8.47 8.08 3dkpA1 GLN 334 HA -0.04 0.06 0.47 -0.75 4.36 4.09 3dkpA1 GLN 334 HB2 -0.21 0.10 0.17 -0.04 2.15 2.17 3dkpA1 GLN 334 HB3 -0.05 -0.05 -0.02 -0.04 2.02 1.85 3dkpA1 GLN 334 HG2 -0.00 0.00 0.01 -0.04 2.40 2.37 3dkpA1 GLN 334 HG3 -0.01 0.34 0.10 -0.04 2.39 2.77 3dkpA1 GLN 334 HE21 0.04 -0.12 -0.14 -0.04 6.97 6.71 3dkpA1 GLN 334 HE22 0.03 0.07 -0.08 -0.04 7.69 7.67 3dkpA1 LEU 335 H -0.45 0.65 -0.14 -0.55 8.37 7.88 3dkpA1 LEU 335 HA -0.16 -0.03 0.33 -0.75 4.35 3.73 3dkpA1 LEU 335 HB2 -1.04 -0.01 0.03 -0.04 1.64 0.58 3dkpA1 LEU 335 HB3 -0.28 0.15 0.01 -0.04 1.64 1.48 3dkpA1 LEU 335 HG 0.03 0.05 -0.10 -0.04 1.64 1.58 3dkpA1 LEU 335 HD13 -0.14 -0.02 -0.05 -0.04 0.93 0.68 3dkpA1 LEU 335 HD23 -0.68 -0.01 -0.09 -0.04 0.89 0.07 3dkpA1 ALA 336 H 0.00 0.33 -0.39 -0.55 8.40 7.80 3dkpA1 ALA 336 HA 0.18 0.05 0.47 -0.75 4.34 4.29 3dkpA1 ALA 336 HB3 0.09 0.04 0.09 -0.04 1.41 1.59 3dkpA1 SER 337 H 0.02 0.46 -0.13 -0.55 8.46 8.26 3dkpA1 SER 337 HA 0.03 0.07 0.44 -0.75 4.49 4.27 3dkpA1 SER 337 HB2 0.01 -0.00 0.01 -0.04 3.95 3.93 3dkpA1 SER 337 HB3 0.01 -0.00 0.08 -0.04 3.93 3.97 3dkpA1 ILE 338 H 0.01 0.70 -0.01 -0.55 8.25 8.40 3dkpA1 ILE 338 HA 0.03 0.04 0.47 -0.75 4.18 3.96 3dkpA1 ILE 338 HB 0.03 0.03 0.07 -0.04 1.89 1.97 3dkpA1 ILE 338 HG12 0.01 -0.03 -0.10 -0.04 1.49 1.34 3dkpA1 ILE 338 HG13 0.00 0.04 -0.03 -0.04 1.21 1.18 3dkpA1 ILE 338 HG23 0.06 -0.01 -0.22 -0.04 0.93 0.73 3dkpA1 ILE 338 HD13 -0.02 -0.03 -0.18 -0.04 0.88 0.61 3dkpA1 PHE 339 H 0.21 0.63 -0.16 -0.55 8.34 8.46 3dkpA1 PHE 339 HA 0.03 -0.01 0.24 -0.75 4.62 4.13 3dkpA1 PHE 339 HB2 0.08 0.00 0.08 -0.04 3.15 3.26 3dkpA1 PHE 339 HB3 0.05 0.00 0.10 -0.04 3.06 3.18 3dkpA1 PHE 339 HD2 0.03 -0.05 -0.06 -0.04 7.28 7.16 3dkpA1 PHE 339 HE2 -0.01 0.01 -0.09 -0.04 7.38 7.25 3dkpA1 PHE 339 HZ -0.02 0.04 -0.04 -0.04 7.32 7.25 3dkpA1 LEU 340 H 0.06 0.46 -0.36 -0.55 8.37 7.99 3dkpA1 LEU 340 HA -0.19 0.04 0.28 -0.75 4.35 3.73 3dkpA1 LEU 340 HB2 0.01 0.02 0.09 -0.04 1.64 1.72 3dkpA1 LEU 340 HB3 -0.00 0.07 0.13 -0.04 1.64 1.79 3dkpA1 LEU 340 HG -0.04 0.01 -0.11 -0.04 1.64 1.46 3dkpA1 LEU 340 HD13 -0.04 -0.01 0.01 -0.04 0.93 0.85 3dkpA1 LEU 340 HD23 -0.01 -0.03 -0.03 -0.04 0.89 0.79 3dkpA1 ALA 341 H -0.02 0.44 -0.39 -0.55 8.40 7.88 3dkpA1 ALA 341 HA -0.03 0.03 0.45 -0.75 4.34 4.03 3dkpA1 ALA 341 HB3 0.00 -0.02 0.09 -0.04 1.41 1.45 3dkpA1 CYS 342 H -0.10 0.38 -0.36 -0.55 8.50 7.88 3dkpA1 CYS 342 HA -0.02 0.10 0.55 -0.75 4.58 4.46 3dkpA1 CYS 342 HB2 -0.08 0.13 0.20 -0.04 2.97 3.18 3dkpA1 CYS 342 HB3 -0.00 0.03 0.04 -0.04 2.97 3.00 3dkpA1 THR 343 H -0.04 0.15 0.07 -0.55 8.28 7.91 3dkpA1 THR 343 HA -0.13 0.18 0.19 -0.75 4.39 3.88 3dkpA1 THR 343 HB -0.03 -0.06 0.11 -0.04 4.32 4.30 3dkpA1 THR 343 HG23 -0.06 0.01 -0.06 -0.04 1.22 1.07 3dkpA1 SER 344 H -0.04 0.09 -0.22 -0.55 8.46 7.75 3dkpA1 SER 344 HA 0.02 0.01 0.53 -0.75 4.49 4.30 3dkpA1 SER 344 HB2 -0.02 0.21 0.04 -0.04 3.95 4.13 3dkpA1 SER 344 HB3 -0.06 0.19 0.01 -0.04 3.93 4.02 3dkpA1 HIS 345 H 0.19 0.12 0.24 -0.55 8.41 8.41 3dkpA1 HIS 345 HA -0.03 0.11 0.48 -0.75 4.63 4.44 3dkpA1 HIS 345 HB2 -0.02 0.00 0.15 -0.04 3.26 3.35 3dkpA1 HIS 345 HB3 -0.02 -0.01 0.18 -0.04 3.20 3.31 3dkpA1 HIS 345 HD2 -0.01 -0.01 0.12 -0.04 6.97 7.02 3dkpA1 HIS 345 HE1 -0.00 0.00 -0.03 -0.04 7.75 7.68 3dkpA1 LYS 346 H -0.38 -0.04 -0.51 -0.55 8.42 6.93 3dkpA1 LYS 346 HA -0.27 0.17 0.54 -0.75 4.32 4.01 3dkpA1 LYS 346 HB2 -0.28 0.01 -0.05 -0.04 1.87 1.52 3dkpA1 LYS 346 HB3 -0.25 0.04 0.09 -0.04 1.79 1.63 3dkpA1 LYS 346 HG2 -0.50 0.01 -0.06 -0.04 1.46 0.86 3dkpA1 LYS 346 HG3 -0.78 -0.08 -0.02 -0.04 1.46 0.54 3dkpA1 LYS 346 HD2 -0.11 0.02 -0.01 -0.04 1.69 1.56 3dkpA1 LYS 346 HD3 -0.11 0.04 0.01 -0.04 1.68 1.58 3dkpA1 LYS 346 HE2 0.02 0.02 0.00 -0.04 2.99 2.99 3dkpA1 LYS 346 HE3 0.03 -0.05 -0.01 -0.04 2.99 2.92 3dkpA1 VAL 347 H -0.12 0.38 -0.28 -0.55 8.24 7.66 3dkpA1 VAL 347 HA -0.19 0.07 0.23 -0.75 4.13 3.49 3dkpA1 VAL 347 HB -0.04 0.04 0.04 -0.04 2.12 2.11 3dkpA1 VAL 347 HG13 0.04 0.06 -0.01 -0.04 0.97 1.02 3dkpA1 VAL 347 HG23 0.10 -0.06 -0.24 -0.04 0.95 0.70 3dkpA1 ARG 348 H -0.50 0.60 0.36 -0.55 8.46 8.37 3dkpA1 ARG 348 HA -0.22 0.13 0.70 -0.75 4.34 4.19 3dkpA1 ARG 348 HB2 -2.36 -0.04 0.06 -0.04 1.90 -0.49 3dkpA1 ARG 348 HB3 -0.67 -0.09 -0.05 -0.04 1.80 0.96 3dkpA1 ARG 348 HG2 -0.53 0.28 -0.24 -0.04 1.67 1.14 3dkpA1 ARG 348 HG3 -0.51 -0.05 -0.06 -0.04 1.67 1.02 3dkpA1 ARG 348 HD2 -0.15 -0.16 0.06 -0.04 3.22 2.93 3dkpA1 ARG 348 HD3 -0.17 0.23 0.19 -0.04 3.22 3.43 3dkpA1 ARG 349 H 0.00 0.18 0.19 -0.55 8.46 8.28 3dkpA1 ARG 349 HA 0.27 0.31 1.08 -0.75 4.34 5.25 3dkpA1 ARG 349 HB2 0.02 -0.04 0.09 -0.04 1.90 1.92 3dkpA1 ARG 349 HB3 0.13 -0.07 -0.03 -0.04 1.80 1.79 3dkpA1 ARG 349 HG2 0.05 -0.02 -0.05 -0.04 1.67 1.60 3dkpA1 ARG 349 HG3 -0.01 0.04 -0.34 -0.04 1.67 1.32 3dkpA1 ARG 349 HD2 -0.24 -0.08 -0.09 -0.04 3.22 2.77 3dkpA1 ARG 349 HD3 -1.14 0.02 -0.09 -0.04 3.22 1.97 3dkpA1 ALA 350 H 0.32 0.61 0.42 -0.55 8.40 9.20 3dkpA1 ALA 350 HA 0.22 0.21 1.08 -0.75 4.34 5.09 3dkpA1 ALA 350 HB3 0.25 0.01 0.00 -0.04 1.41 1.62 3dkpA1 MET 351 H 0.08 0.87 0.42 -0.55 8.47 9.29 3dkpA1 MET 351 HA 0.15 0.14 1.22 -0.75 4.52 5.28 3dkpA1 MET 351 HB2 0.09 -0.05 0.21 -0.04 2.15 2.36 3dkpA1 MET 351 HB3 0.13 -0.09 0.06 -0.04 2.03 2.08 3dkpA1 MET 351 HG2 0.21 0.08 -0.07 -0.04 2.63 2.81 3dkpA1 MET 351 HG3 0.25 -0.01 -0.02 -0.04 2.56 2.74 3dkpA1 MET 351 HE3 -0.13 -0.02 -0.04 -0.04 2.10 1.86 3dkpA1 PHE 352 H 0.27 0.91 0.45 -0.55 8.34 9.42 3dkpA1 PHE 352 HA 0.06 0.42 1.08 -0.75 4.62 5.42 3dkpA1 PHE 352 HB2 0.01 0.04 0.22 -0.04 3.15 3.37 3dkpA1 PHE 352 HB3 0.09 -0.14 0.07 -0.04 3.06 3.04 3dkpA1 PHE 352 HD2 0.03 -0.05 -0.19 -0.04 7.28 7.03 3dkpA1 PHE 352 HE2 0.00 0.02 -0.17 -0.04 7.38 7.20 3dkpA1 PHE 352 HZ 0.02 0.15 -0.30 -0.04 7.32 7.16 3dkpA1 SER 353 H 0.10 0.77 0.46 -0.55 8.46 9.25 3dkpA1 SER 353 HA 0.10 0.00 0.86 -0.75 4.49 4.69 3dkpA1 SER 353 HB2 0.07 0.00 0.17 -0.04 3.95 4.15 3dkpA1 SER 353 HB3 0.09 0.00 -0.17 -0.04 3.93 3.80 3dkpA1 ALA 354 H 0.06 0.04 0.22 -0.55 8.40 8.18 3dkpA1 ALA 354 HA 0.06 0.46 0.63 -0.75 4.34 4.73 3dkpA1 ALA 354 HB3 0.04 -0.02 0.12 -0.04 1.41 1.51 3dkpA1 THR 355 H 0.06 -0.01 -0.03 -0.55 8.28 7.75 3dkpA1 THR 355 HA 0.08 0.32 0.92 -0.75 4.39 4.95 3dkpA1 THR 355 HB 0.05 0.12 -0.14 -0.04 4.32 4.31 3dkpA1 THR 355 HG23 0.03 0.01 -0.17 -0.04 1.22 1.04 3dkpA1 PHE 356 H 0.19 0.25 0.02 -0.55 8.34 8.25 3dkpA1 PHE 356 HA -0.01 0.05 0.51 -0.75 4.62 4.41 3dkpA1 PHE 356 HB2 -0.01 0.03 0.02 -0.04 3.15 3.15 3dkpA1 PHE 356 HB3 -0.01 0.03 0.15 -0.04 3.06 3.19 3dkpA1 PHE 356 HD2 -0.02 -0.03 -0.07 -0.04 7.28 7.12 3dkpA1 PHE 356 HE2 -0.02 0.02 -0.10 -0.04 7.38 7.23 3dkpA1 PHE 356 HZ -0.01 0.04 -0.11 -0.04 7.32 7.19 3dkpA1 ALA 357 H -0.05 0.18 0.19 -0.55 8.40 8.18 3dkpA1 ALA 357 HA -0.09 0.25 0.63 -0.75 4.34 4.38 3dkpA1 ALA 357 HB3 -0.02 -0.02 -0.06 -0.04 1.41 1.27 3dkpA1 TYR 358 H 0.04 0.20 0.14 -0.55 8.29 8.12 3dkpA1 TYR 358 HA -0.20 0.14 0.01 -0.75 4.56 3.76 3dkpA1 TYR 358 HB2 -0.10 0.06 0.12 -0.04 3.06 3.10 3dkpA1 TYR 358 HB3 -0.07 -0.01 0.15 -0.04 2.98 3.00 3dkpA1 TYR 358 HD2 -0.08 -0.00 -0.05 -0.04 7.15 6.97 3dkpA1 TYR 358 HE2 -0.04 0.04 -0.05 -0.04 6.85 6.76 3dkpA1 ASP 359 H -0.03 0.14 0.06 -0.55 8.40 8.03 3dkpA1 ASP 359 HA -0.27 0.14 0.53 -0.75 4.63 4.27 3dkpA1 ASP 359 HB2 -0.07 0.04 0.01 -0.04 2.71 2.66 3dkpA1 ASP 359 HB3 -0.06 0.08 0.11 -0.04 2.70 2.80 3dkpA1 VAL 360 H -0.22 0.07 -0.38 -0.55 8.24 7.17 3dkpA1 VAL 360 HA -0.68 0.18 0.69 -0.75 4.13 3.57 3dkpA1 VAL 360 HB -0.13 0.05 0.03 -0.04 2.12 2.02 3dkpA1 VAL 360 HG13 -0.04 0.00 -0.20 -0.04 0.97 0.69 3dkpA1 VAL 360 HG23 -0.26 -0.02 -0.17 -0.04 0.95 0.46 3dkpA1 GLU 361 H -0.21 0.53 0.02 -0.55 8.60 8.40 3dkpA1 GLU 361 HA -0.03 0.03 0.37 -0.75 4.29 3.91 3dkpA1 GLU 361 HB2 -0.38 0.04 0.03 -0.04 2.09 1.74 3dkpA1 GLU 361 HB3 -0.30 0.13 0.09 -0.04 1.99 1.87 3dkpA1 GLN 362 H -0.31 0.46 -0.06 -0.55 8.47 8.01 3dkpA1 GLN 362 HA -0.17 0.08 0.25 -0.75 4.36 3.77 3dkpA1 GLN 362 HB2 -0.28 -0.03 0.00 -0.04 2.15 1.80 3dkpA1 GLN 362 HB3 -0.22 0.03 -0.00 -0.04 2.02 1.80 3dkpA1 GLN 362 HG2 -1.18 0.28 0.03 -0.04 2.40 1.48 3dkpA1 GLN 362 HG3 -0.79 -0.02 -0.04 -0.04 2.39 1.49 3dkpA1 GLN 362 HE21 -0.16 0.01 -0.08 -0.04 6.97 6.69 3dkpA1 GLN 362 HE22 -0.68 0.05 0.03 -0.04 7.69 7.04 3dkpA1 TRP 363 H -0.00 0.16 -0.49 -0.55 7.97 7.09 3dkpA1 TRP 363 HA -0.12 0.08 0.49 -0.75 4.62 4.31 3dkpA1 TRP 363 HB2 -0.30 0.20 0.21 -0.04 3.23 3.29 3dkpA1 TRP 363 HB3 -0.35 -0.00 0.13 -0.04 3.23 2.96 3dkpA1 TRP 363 HD1 0.03 -0.01 0.02 -0.04 7.22 7.23 3dkpA1 TRP 363 HE1 0.07 0.03 -0.02 -0.04 10.20 10.23 3dkpA1 TRP 363 HE3 -0.04 0.05 -0.36 -0.04 7.59 7.19 3dkpA1 TRP 363 HZ2 -0.03 0.04 -0.11 -0.04 7.44 7.30 3dkpA1 TRP 363 HZ3 0.00 0.00 -0.13 -0.04 7.13 6.97 3dkpA1 TRP 363 HH2 -0.08 0.05 -0.12 -0.04 7.19 6.99 3dkpA1 CYS 364 H 0.18 0.53 -0.25 -0.55 8.50 8.40 3dkpA1 CYS 364 HA 0.06 0.02 0.47 -0.75 4.58 4.36 3dkpA1 CYS 364 HB2 0.09 0.14 0.12 -0.04 2.97 3.28 3dkpA1 CYS 364 HB3 0.10 -0.02 -0.10 -0.04 2.97 2.90 3dkpA1 LYS 365 H -0.05 0.51 -0.04 -0.55 8.42 8.29 3dkpA1 LYS 365 HA -0.05 0.02 0.34 -0.75 4.32 3.88 3dkpA1 LYS 365 HB2 -0.08 0.03 0.02 -0.04 1.87 1.80 3dkpA1 LYS 365 HB3 -0.05 -0.01 0.02 -0.04 1.79 1.71 3dkpA1 LYS 365 HG2 -0.03 0.22 0.03 -0.04 1.46 1.64 3dkpA1 LYS 365 HG3 -0.03 -0.06 -0.06 -0.04 1.46 1.27 3dkpA1 LYS 365 HD2 -0.00 0.02 -0.04 -0.04 1.69 1.62 3dkpA1 LYS 365 HD3 -0.00 -0.01 -0.11 -0.04 1.68 1.51 3dkpA1 LYS 365 HE2 0.06 -0.04 -0.08 -0.04 2.99 2.89 3dkpA1 LYS 365 HE3 0.05 -0.03 -0.08 -0.04 2.99 2.89 3dkpA1 LEU 366 H -0.21 0.07 -0.85 -0.55 8.37 6.84 3dkpA1 LEU 366 HA -0.15 0.09 0.58 -0.75 4.35 4.11 3dkpA1 LEU 366 HB2 -0.16 -0.01 0.05 -0.04 1.64 1.48 3dkpA1 LEU 366 HB3 -0.32 0.07 0.15 -0.04 1.64 1.49 3dkpA1 LEU 366 HG -0.24 0.03 -0.18 -0.04 1.64 1.20 3dkpA1 LEU 366 HD13 -0.11 -0.01 0.03 -0.04 0.93 0.80 3dkpA1 LEU 366 HD23 -0.13 -0.04 -0.04 -0.04 0.89 0.64 3dkpA1 ASN 367 H -0.55 0.31 0.08 -0.55 8.53 7.83 3dkpA1 ASN 367 HA -0.40 0.17 0.85 -0.75 4.76 4.62 3dkpA1 ASN 367 HB2 -1.98 -0.01 0.07 -0.04 2.88 0.92 3dkpA1 ASN 367 HB3 -0.92 -0.05 -0.03 -0.04 2.79 1.75 3dkpA1 ASN 367 HD21 -0.95 -0.11 -0.01 -0.04 7.03 5.92 3dkpA1 ASN 367 HD22 -1.71 0.59 0.21 -0.04 7.74 6.79 3dkpA1 LEU 368 H -0.29 0.44 0.16 -0.55 8.37 8.14 3dkpA1 LEU 368 HA -0.18 0.09 0.52 -0.75 4.35 4.03 3dkpA1 LEU 368 HB2 -0.04 0.05 -0.03 -0.04 1.64 1.59 3dkpA1 LEU 368 HB3 -0.01 -0.00 0.00 -0.04 1.64 1.59 3dkpA1 LEU 368 HG -0.00 -0.07 0.05 -0.04 1.64 1.58 3dkpA1 LEU 368 HD13 0.20 -0.03 -0.12 -0.04 0.93 0.94 3dkpA1 LEU 368 HD23 0.00 0.01 -0.16 -0.04 0.89 0.71 3dkpA1 ASP 369 H -0.05 0.13 0.14 -0.55 8.40 8.07 3dkpA1 ASP 369 HA -0.04 0.13 0.68 -0.75 4.63 4.64 3dkpA1 ASP 369 HB2 -0.02 0.05 0.07 -0.04 2.71 2.77 3dkpA1 ASP 369 HB3 -0.01 0.01 0.20 -0.04 2.70 2.85 3dkpA1 ASN 370 H -0.02 0.18 0.13 -0.55 8.53 8.28 3dkpA1 ASN 370 HA -0.00 -0.03 0.32 -0.75 4.76 4.29 3dkpA1 ASN 370 HB2 0.00 -0.06 -0.14 -0.04 2.88 2.64 3dkpA1 ASN 370 HB3 0.02 0.17 0.04 -0.04 2.79 2.98 3dkpA1 ASN 370 HD21 0.02 -0.04 0.00 -0.04 7.03 6.97 3dkpA1 ASN 370 HD22 0.02 0.05 0.02 -0.04 7.74 7.79 3dkpA1 VAL 371 H -0.01 0.05 -0.34 -0.55 8.24 7.39 3dkpA1 VAL 371 HA 0.03 0.20 0.01 -0.75 4.13 3.61 3dkpA1 VAL 371 HB 0.00 0.04 -0.26 -0.04 2.12 1.86 3dkpA1 VAL 371 HG13 0.01 -0.04 -0.29 -0.04 0.97 0.61 3dkpA1 VAL 371 HG23 0.05 -0.01 -0.35 -0.04 0.95 0.59 3dkpA1 ILE 372 H 0.04 0.56 0.26 -0.55 8.25 8.55 3dkpA1 ILE 372 HA 0.01 0.24 1.02 -0.75 4.18 4.70 3dkpA1 ILE 372 HB 0.03 0.12 0.18 -0.04 1.89 2.18 3dkpA1 ILE 372 HG12 0.01 -0.10 0.01 -0.04 1.49 1.37 3dkpA1 ILE 372 HG13 0.03 0.13 -0.11 -0.04 1.21 1.21 3dkpA1 ILE 372 HG23 -0.01 -0.03 -0.19 -0.04 0.93 0.67 3dkpA1 ILE 372 HD13 0.02 0.03 -0.08 -0.04 0.88 0.81 3dkpA1 SER 373 H 0.00 0.59 0.25 -0.55 8.46 8.75 3dkpA1 SER 373 HA -0.02 0.00 1.13 -0.75 4.49 4.84 3dkpA1 SER 373 HB2 0.01 0.00 0.14 -0.04 3.95 4.05 3dkpA1 SER 373 HB3 -0.03 0.00 -0.03 -0.04 3.93 3.83 3dkpA1 VAL 374 H -0.11 0.76 0.43 -0.55 8.24 8.77 3dkpA1 VAL 374 HA -0.10 0.37 1.08 -0.75 4.13 4.73 3dkpA1 VAL 374 HB -0.11 -0.15 0.09 -0.04 2.12 1.91 3dkpA1 VAL 374 HG13 -0.06 -0.00 -0.15 -0.04 0.97 0.71 3dkpA1 VAL 374 HG23 -0.06 0.03 -0.26 -0.04 0.95 0.63 3dkpA1 SER 375 H -0.12 0.80 0.36 -0.55 8.46 8.95 3dkpA1 SER 375 HA -0.15 0.22 0.98 -0.75 4.49 4.79 3dkpA1 SER 375 HB2 -0.78 -0.07 -0.14 -0.04 3.95 2.92 3dkpA1 SER 375 HB3 -0.40 0.04 0.05 -0.04 3.93 3.57 3dkpA1 ILE 376 H -0.03 0.42 0.32 -0.55 8.25 8.42 3dkpA1 ILE 376 HA 0.01 0.37 1.07 -0.75 4.18 4.87 3dkpA1 ILE 376 HB 0.00 -0.13 0.25 -0.04 1.89 1.97 3dkpA1 ILE 376 HG12 -0.02 0.05 0.04 -0.04 1.49 1.52 3dkpA1 ILE 376 HG13 -0.01 -0.15 0.00 -0.04 1.21 1.00 3dkpA1 ILE 376 HG23 -0.00 0.11 0.03 -0.04 0.93 1.02 3dkpA1 ILE 376 HD13 -0.04 0.03 -0.31 -0.04 0.88 0.53 3dkpA1 GLY 377 H 0.12 0.61 0.37 -0.55 8.43 8.98 3dkpA1 GLY 377 HA2 0.07 -0.05 0.45 -0.51 4.01 3.97 3dkpA1 GLY 377 HA3 0.21 0.05 0.36 -0.51 4.01 4.12 3dkpA1 ALA 378 H 0.04 0.03 0.10 -0.55 8.40 8.01 3dkpA1 ALA 378 HA 0.02 0.16 0.24 -0.75 4.34 4.00 3dkpA1 ALA 378 HB3 0.02 0.00 0.10 -0.04 1.41 1.49