============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 17 1.000 -4.104 2.902 4.316 -99.200 -91.000 PHE 33 1.000 3.380 -14.571 -4.751 -99.200 -91.000 PHE 43 1.000 10.843 -1.028 1.698 -99.200 -91.000 PHE 44 1.000 8.057 2.082 2.847 -99.200 -91.000 HIS 47 0.900 14.600 6.964 4.938 -99.200 -91.000 PHE 59 1.000 0.810 -5.795 3.721 -99.200 -91.000 TYR 62 0.840 -6.985 -11.389 -6.964 -99.200 -91.000 PHE 72 1.000 -3.313 1.115 -2.320 -99.200 -91.000 PHE 75 1.000 5.410 6.559 3.845 -99.200 -91.000 TYR 80 0.840 8.130 11.440 8.748 -99.200 -91.000 HIS 88 0.900 11.071 3.314 -8.969 -99.200 -91.000 TYR 96 0.840 15.712 -6.577 -8.156 -99.200 -91.000 PHE 100 1.000 5.821 2.976 -8.939 -99.200 -91.000 PHE 114 1.000 -6.024 -6.101 -7.723 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dhaA12 GLY 143 HA2 0.01 -0.02 0.13 -0.51 4.01 3.62 2dhaA12 GLY 143 HA3 0.01 -0.04 0.15 -0.51 4.01 3.62 2dhaA12 SER 144 H 0.01 0.13 0.05 -0.55 8.46 8.10 2dhaA12 SER 144 HA 0.01 0.18 0.94 -0.75 4.49 4.86 2dhaA12 SER 144 HB2 0.01 -0.00 0.02 -0.04 3.95 3.93 2dhaA12 SER 144 HB3 0.01 0.02 0.00 -0.04 3.93 3.92 2dhaA12 SER 145 H 0.01 0.32 0.12 -0.55 8.46 8.37 2dhaA12 SER 145 HA 0.01 0.13 0.73 -0.75 4.49 4.61 2dhaA12 SER 145 HB2 0.01 -0.01 -0.00 -0.04 3.95 3.91 2dhaA12 SER 145 HB3 0.01 0.08 -0.23 -0.04 3.93 3.75 2dhaA12 GLY 146 H 0.01 0.21 0.05 -0.55 8.43 8.16 2dhaA12 GLY 146 HA2 0.01 0.10 0.62 -0.51 4.01 4.23 2dhaA12 GLY 146 HA3 0.01 0.05 0.39 -0.51 4.01 3.95 2dhaA12 SER 147 H 0.01 0.43 -0.51 -0.55 8.46 7.85 2dhaA12 SER 147 HA 0.01 0.17 0.88 -0.75 4.49 4.79 2dhaA12 SER 147 HB2 0.01 0.07 -0.07 -0.04 3.95 3.92 2dhaA12 SER 147 HB3 0.01 -0.01 -0.20 -0.04 3.93 3.69 2dhaA12 SER 148 H 0.01 0.22 0.06 -0.55 8.46 8.21 2dhaA12 SER 148 HA 0.01 0.08 0.78 -0.75 4.49 4.61 2dhaA12 SER 148 HB2 0.02 0.07 -0.11 -0.04 3.95 3.89 2dhaA12 SER 148 HB3 0.02 -0.15 0.02 -0.04 3.93 3.77 2dhaA12 GLY 149 H 0.02 0.09 0.07 -0.55 8.43 8.05 2dhaA12 GLY 149 HA2 0.01 0.24 0.90 -0.51 4.01 4.66 2dhaA12 GLY 149 HA3 0.01 0.00 0.27 -0.51 4.01 3.79 2dhaA12 GLY 150 H 0.02 -0.00 0.11 -0.55 8.43 8.01 2dhaA12 GLY 150 HA2 0.03 0.33 0.85 -0.51 4.01 4.71 2dhaA12 GLY 150 HA3 0.02 -0.02 0.40 -0.51 4.01 3.91 2dhaA12 GLY 151 H 0.03 0.08 0.16 -0.55 8.43 8.14 2dhaA12 GLY 151 HA2 0.04 0.19 0.76 -0.51 4.01 4.49 2dhaA12 GLY 151 HA3 0.03 0.04 0.30 -0.51 4.01 3.88 2dhaA12 THR 152 H 0.03 0.26 0.13 -0.55 8.28 8.15 2dhaA12 THR 152 HA 0.02 -0.05 0.47 -0.75 4.39 4.07 2dhaA12 THR 152 HB 0.01 0.05 0.11 -0.04 4.32 4.45 2dhaA12 THR 152 HG23 0.01 -0.05 -0.12 -0.04 1.22 1.03 2dhaA12 SER 153 H 0.02 -0.01 0.26 -0.55 8.46 8.18 2dhaA12 SER 153 HA 0.03 0.24 0.88 -0.75 4.49 4.89 2dhaA12 SER 153 HB2 0.02 0.04 0.01 -0.04 3.95 3.98 2dhaA12 SER 153 HB3 0.02 0.10 -0.10 -0.04 3.93 3.91 2dhaA12 ASN 154 H 0.02 0.09 0.20 -0.55 8.53 8.29 2dhaA12 ASN 154 HA 0.03 0.17 0.50 -0.75 4.76 4.69 2dhaA12 ASN 154 HB2 0.02 0.13 0.16 -0.04 2.88 3.15 2dhaA12 ASN 154 HB3 0.02 -0.06 0.09 -0.04 2.79 2.80 2dhaA12 ASN 154 HD21 0.03 -0.00 -0.42 -0.04 7.03 6.59 2dhaA12 ASN 154 HD22 0.02 0.04 -0.09 -0.04 7.74 7.67 2dhaA12 GLU 155 H 0.03 0.05 -0.02 -0.55 8.60 8.11 2dhaA12 GLU 155 HA 0.04 0.12 0.32 -0.75 4.29 4.02 2dhaA12 GLU 155 HB2 0.02 -0.02 0.09 -0.04 2.09 2.14 2dhaA12 GLU 155 HB3 0.02 -0.01 -0.04 -0.04 1.99 1.93 2dhaA12 GLU 155 HG2 0.04 0.06 -0.07 -0.04 2.34 2.34 2dhaA12 GLU 155 HG3 0.03 0.01 0.04 -0.04 2.34 2.39 2dhaA12 VAL 156 H 0.03 -0.02 -0.56 -0.55 8.24 7.14 2dhaA12 VAL 156 HA 0.07 0.10 0.35 -0.75 4.13 3.89 2dhaA12 VAL 156 HB 0.03 0.09 -0.11 -0.04 2.12 2.09 2dhaA12 VAL 156 HG13 0.03 0.00 -0.20 -0.04 0.97 0.76 2dhaA12 VAL 156 HG23 -0.01 0.02 -0.15 -0.04 0.95 0.77 2dhaA12 ALA 157 H 0.05 0.40 -0.27 -0.55 8.40 8.03 2dhaA12 ALA 157 HA 0.05 -0.01 0.30 -0.75 4.34 3.93 2dhaA12 ALA 157 HB3 0.03 0.01 0.15 -0.04 1.41 1.56 2dhaA12 GLN 158 H 0.06 0.40 -0.23 -0.55 8.47 8.15 2dhaA12 GLN 158 HA 0.03 0.01 0.37 -0.75 4.36 4.02 2dhaA12 GLN 158 HB2 0.07 0.11 0.08 -0.04 2.15 2.37 2dhaA12 GLN 158 HB3 0.03 -0.02 -0.00 -0.04 2.02 1.99 2dhaA12 GLN 158 HG2 0.04 0.10 0.06 -0.04 2.40 2.55 2dhaA12 GLN 158 HG3 0.03 -0.01 0.00 -0.04 2.39 2.37 2dhaA12 GLN 158 HE21 0.02 0.01 -0.02 -0.04 6.97 6.93 2dhaA12 GLN 158 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.63 2dhaA12 PHE 159 H 0.19 0.28 -0.18 -0.55 8.34 8.09 2dhaA12 PHE 159 HA -0.00 0.03 0.31 -0.75 4.62 4.21 2dhaA12 PHE 159 HB2 0.02 0.06 0.09 -0.04 3.15 3.27 2dhaA12 PHE 159 HB3 0.01 0.08 0.10 -0.04 3.06 3.21 2dhaA12 PHE 159 HD2 -0.01 0.10 -0.30 -0.04 7.28 7.03 2dhaA12 PHE 159 HE2 -0.04 -0.04 -0.46 -0.04 7.38 6.80 2dhaA12 PHE 159 HZ 0.05 -0.09 -0.67 -0.04 7.32 6.56 2dhaA12 LEU 160 H 0.17 0.60 -0.34 -0.55 8.37 8.26 2dhaA12 LEU 160 HA -0.02 0.04 0.57 -0.75 4.35 4.19 2dhaA12 LEU 160 HB2 0.07 0.12 -0.01 -0.04 1.64 1.78 2dhaA12 LEU 160 HB3 0.03 -0.09 0.01 -0.04 1.64 1.55 2dhaA12 LEU 160 HG 0.25 0.02 -0.15 -0.04 1.64 1.72 2dhaA12 LEU 160 HD13 0.03 -0.03 -0.12 -0.04 0.93 0.77 2dhaA12 LEU 160 HD23 0.05 -0.03 -0.05 -0.04 0.89 0.83 2dhaA12 SER 161 H 0.02 0.31 -0.24 -0.55 8.46 8.00 2dhaA12 SER 161 HA -0.01 -0.04 0.39 -0.75 4.49 4.07 2dhaA12 SER 161 HB2 0.01 0.05 0.06 -0.04 3.95 4.03 2dhaA12 SER 161 HB3 -0.01 0.04 0.09 -0.04 3.93 4.02 2dhaA12 LYS 162 H -0.08 0.34 -0.37 -0.55 8.42 7.76 2dhaA12 LYS 162 HA -0.05 -0.08 0.33 -0.75 4.32 3.76 2dhaA12 LYS 162 HB2 -0.18 0.01 -0.03 -0.04 1.87 1.63 2dhaA12 LYS 162 HB3 -0.10 -0.03 -0.07 -0.04 1.79 1.54 2dhaA12 LYS 162 HG2 -0.16 0.25 0.03 -0.04 1.46 1.54 2dhaA12 LYS 162 HG3 -0.19 -0.06 -0.04 -0.04 1.46 1.13 2dhaA12 LYS 162 HD2 -0.05 -0.04 -0.08 -0.04 1.69 1.47 2dhaA12 LYS 162 HD3 -0.05 -0.02 -0.11 -0.04 1.68 1.46 2dhaA12 LYS 162 HE2 -0.04 -0.05 -0.09 -0.04 2.99 2.77 2dhaA12 LYS 162 HE3 -0.08 -0.01 -0.10 -0.04 2.99 2.76 2dhaA12 GLU 163 H -0.04 0.07 0.19 -0.55 8.60 8.28 2dhaA12 GLU 163 HA -0.03 0.16 0.87 -0.75 4.29 4.53 2dhaA12 GLU 163 HB2 -0.02 -0.05 0.06 -0.04 2.09 2.04 2dhaA12 GLU 163 HB3 -0.02 0.08 0.09 -0.04 1.99 2.10 2dhaA12 GLU 163 HG2 -0.02 0.06 0.12 -0.04 2.34 2.46 2dhaA12 GLU 163 HG3 -0.02 -0.02 0.08 -0.04 2.34 2.35 2dhaA12 ASN 164 H -0.02 0.11 0.19 -0.55 8.53 8.27 2dhaA12 ASN 164 HA -0.02 -0.03 0.41 -0.75 4.76 4.37 2dhaA12 ASN 164 HB2 -0.01 0.22 -0.03 -0.04 2.88 3.02 2dhaA12 ASN 164 HB3 -0.01 -0.00 0.30 -0.04 2.79 3.04 2dhaA12 ASN 164 HD21 -0.01 0.05 -0.18 -0.04 7.03 6.84 2dhaA12 ASN 164 HD22 -0.01 -0.01 -0.02 -0.04 7.74 7.66 2dhaA12 GLN 165 H -0.03 0.05 0.01 -0.55 8.47 7.95 2dhaA12 GLN 165 HA 0.01 0.57 0.93 -0.75 4.36 5.11 2dhaA12 GLN 165 HB2 -0.09 0.01 -0.17 -0.04 2.15 1.86 2dhaA12 GLN 165 HB3 -0.06 -0.18 -0.00 -0.04 2.02 1.74 2dhaA12 GLN 165 HG2 -0.05 0.08 -1.04 -0.04 2.40 1.35 2dhaA12 GLN 165 HG3 -0.11 -0.03 -0.36 -0.04 2.39 1.85 2dhaA12 GLN 165 HE21 -0.01 0.39 -0.07 -0.04 6.97 7.24 2dhaA12 GLN 165 HE22 0.00 -0.24 -0.01 -0.04 7.69 7.41 2dhaA12 VAL 166 H 0.08 0.34 0.18 -0.55 8.24 8.29 2dhaA12 VAL 166 HA 0.02 0.16 0.99 -0.75 4.13 4.54 2dhaA12 VAL 166 HB 0.09 -0.08 0.02 -0.04 2.12 2.11 2dhaA12 VAL 166 HG13 -0.02 0.01 -0.12 -0.04 0.97 0.80 2dhaA12 VAL 166 HG23 0.00 0.01 -0.36 -0.04 0.95 0.56 2dhaA12 ILE 167 H 0.02 0.14 0.13 -0.55 8.25 7.99 2dhaA12 ILE 167 HA 0.12 0.41 0.70 -0.75 4.18 4.66 2dhaA12 ILE 167 HB 0.00 0.02 -0.24 -0.04 1.89 1.63 2dhaA12 ILE 167 HG12 0.01 0.10 -0.14 -0.04 1.49 1.42 2dhaA12 ILE 167 HG13 -0.04 -0.06 -0.12 -0.04 1.21 0.95 2dhaA12 ILE 167 HG23 0.04 -0.04 -0.18 -0.04 0.93 0.71 2dhaA12 ILE 167 HD13 0.00 0.02 -0.22 -0.04 0.88 0.63 2dhaA12 VAL 168 H 0.23 0.32 0.32 -0.55 8.24 8.57 2dhaA12 VAL 168 HA 0.13 -0.01 1.08 -0.75 4.13 4.59 2dhaA12 VAL 168 HB 0.19 -0.05 0.04 -0.04 2.12 2.26 2dhaA12 VAL 168 HG13 0.07 0.03 -0.32 -0.04 0.97 0.70 2dhaA12 VAL 168 HG23 0.06 0.05 -0.26 -0.04 0.95 0.76 2dhaA12 ARG 169 H 0.21 0.74 0.30 -0.55 8.46 9.16 2dhaA12 ARG 169 HA 0.36 0.23 0.83 -0.75 4.34 5.01 2dhaA12 ARG 169 HB2 0.34 -0.08 0.05 -0.04 1.90 2.17 2dhaA12 ARG 169 HB3 0.30 0.03 0.17 -0.04 1.80 2.26 2dhaA12 ARG 169 HG2 0.19 -0.02 -0.26 -0.04 1.67 1.54 2dhaA12 ARG 169 HG3 0.22 0.06 -0.02 -0.04 1.67 1.88 2dhaA12 ARG 169 HD2 0.17 0.02 -0.07 -0.04 3.22 3.29 2dhaA12 ARG 169 HD3 0.25 -0.06 -0.06 -0.04 3.22 3.31 2dhaA12 MET 170 H -0.07 0.58 0.27 -0.55 8.47 8.70 2dhaA12 MET 170 HA 0.01 0.18 0.71 -0.75 4.52 4.66 2dhaA12 MET 170 HB2 -0.18 -0.08 -0.01 -0.04 2.15 1.83 2dhaA12 MET 170 HB3 -0.12 0.07 -0.12 -0.04 2.03 1.83 2dhaA12 MET 170 HG2 0.06 0.11 -0.12 -0.04 2.63 2.63 2dhaA12 MET 170 HG3 0.04 -0.02 -0.26 -0.04 2.56 2.28 2dhaA12 MET 170 HE3 -0.31 0.02 -0.14 -0.04 2.10 1.63 2dhaA12 ARG 171 H 0.03 0.30 0.10 -0.55 8.46 8.33 2dhaA12 ARG 171 HA -0.03 0.17 0.87 -0.75 4.34 4.60 2dhaA12 ARG 171 HB2 0.24 -0.02 -0.03 -0.04 1.90 2.05 2dhaA12 ARG 171 HB3 0.10 0.04 -0.06 -0.04 1.80 1.83 2dhaA12 ARG 171 HG2 0.03 0.01 -0.04 -0.04 1.67 1.63 2dhaA12 ARG 171 HG3 0.09 -0.01 -0.39 -0.04 1.67 1.31 2dhaA12 ARG 171 HD2 0.11 -0.00 -0.11 -0.04 3.22 3.17 2dhaA12 ARG 171 HD3 0.10 0.01 -0.07 -0.04 3.22 3.22 2dhaA12 GLY 172 H -0.02 0.16 0.06 -0.55 8.43 8.08 2dhaA12 GLY 172 HA2 -0.04 0.03 0.30 -0.51 4.01 3.79 2dhaA12 GLY 172 HA3 -0.01 0.12 0.64 -0.51 4.01 4.26 2dhaA12 LEU 173 H -0.08 0.28 0.03 -0.55 8.37 8.04 2dhaA12 LEU 173 HA -0.10 0.15 0.57 -0.75 4.35 4.21 2dhaA12 LEU 173 HB2 -0.07 0.23 0.05 -0.04 1.64 1.81 2dhaA12 LEU 173 HB3 -0.01 0.02 -0.13 -0.04 1.64 1.47 2dhaA12 LEU 173 HG -0.13 -0.05 -0.34 -0.04 1.64 1.09 2dhaA12 LEU 173 HD13 -0.22 -0.01 -0.25 -0.04 0.93 0.41 2dhaA12 LEU 173 HD23 -0.16 -0.01 -0.14 -0.04 0.89 0.54 2dhaA12 PRO 174 HA -0.31 0.06 0.35 -0.51 4.44 4.03 2dhaA12 PRO 174 HB2 -0.05 -0.23 0.06 -0.04 2.28 2.03 2dhaA12 PRO 174 HB3 -0.08 0.09 0.10 -0.04 2.02 2.08 2dhaA12 PRO 174 HG2 -0.06 0.06 0.05 -0.04 2.03 2.04 2dhaA12 PRO 174 HG3 -0.09 0.13 0.06 -0.04 2.03 2.09 2dhaA12 PRO 174 HD2 -0.07 -0.01 0.16 -0.04 3.68 3.72 2dhaA12 PRO 174 HD3 -0.10 0.42 0.24 -0.04 3.65 4.17 2dhaA12 PHE 175 H -0.51 0.17 0.18 -0.55 8.34 7.63 2dhaA12 PHE 175 HA 0.01 0.13 0.37 -0.75 4.62 4.38 2dhaA12 PHE 175 HB2 0.01 -0.04 0.06 -0.04 3.15 3.14 2dhaA12 PHE 175 HB3 0.01 0.03 0.12 -0.04 3.06 3.17 2dhaA12 PHE 175 HD2 0.02 0.01 0.05 -0.04 7.28 7.31 2dhaA12 PHE 175 HE2 0.03 0.04 0.00 -0.04 7.38 7.42 2dhaA12 PHE 175 HZ 0.04 -0.00 0.01 -0.04 7.32 7.32 2dhaA12 THR 176 H 0.05 -0.07 -0.66 -0.55 8.28 7.05 2dhaA12 THR 176 HA 0.04 0.17 0.65 -0.75 4.39 4.49 2dhaA12 THR 176 HB 0.01 -0.02 0.02 -0.04 4.32 4.29 2dhaA12 THR 176 HG23 0.06 0.01 -0.09 -0.04 1.22 1.15 2dhaA12 ALA 177 H 0.01 0.24 -0.28 -0.55 8.40 7.82 2dhaA12 ALA 177 HA 0.02 -0.09 0.34 -0.75 4.34 3.85 2dhaA12 ALA 177 HB3 0.04 0.04 -0.02 -0.04 1.41 1.42 2dhaA12 THR 178 H 0.01 0.06 0.21 -0.55 8.28 8.01 2dhaA12 THR 178 HA -0.74 0.28 0.78 -0.75 4.39 3.96 2dhaA12 THR 178 HB -0.24 -0.18 0.10 -0.04 4.32 3.96 2dhaA12 THR 178 HG23 -0.23 0.11 -0.10 -0.04 1.22 0.95 2dhaA12 ALA 179 H -0.58 0.27 0.11 -0.55 8.40 7.65 2dhaA12 ALA 179 HA 0.49 0.08 0.32 -0.75 4.34 4.48 2dhaA12 ALA 179 HB3 0.08 0.06 0.11 -0.04 1.41 1.62 2dhaA12 GLU 180 H -0.01 0.15 -0.15 -0.55 8.60 8.05 2dhaA12 GLU 180 HA 0.04 0.04 0.32 -0.75 4.29 3.93 2dhaA12 GLU 180 HB2 -0.01 -0.00 0.00 -0.04 2.09 2.04 2dhaA12 GLU 180 HB3 0.01 0.07 -0.02 -0.04 1.99 2.01 2dhaA12 GLU 180 HG2 0.01 0.01 0.04 -0.04 2.34 2.36 2dhaA12 GLU 180 HG3 -0.01 -0.05 0.06 -0.04 2.34 2.29 2dhaA12 GLU 181 H 0.04 0.21 -0.57 -0.55 8.60 7.73 2dhaA12 GLU 181 HA 0.04 0.08 0.46 -0.75 4.29 4.12 2dhaA12 GLU 181 HB2 0.03 -0.14 0.15 -0.04 2.09 2.09 2dhaA12 GLU 181 HB3 0.07 0.08 0.06 -0.04 1.99 2.16 2dhaA12 GLU 181 HG2 0.02 0.02 -0.04 -0.04 2.34 2.29 2dhaA12 GLU 181 HG3 0.04 -0.00 0.00 -0.04 2.34 2.34 2dhaA12 VAL 182 H 0.16 0.44 -0.01 -0.55 8.24 8.28 2dhaA12 VAL 182 HA 0.08 0.05 0.41 -0.75 4.13 3.91 2dhaA12 VAL 182 HB 0.20 0.05 0.10 -0.04 2.12 2.43 2dhaA12 VAL 182 HG13 0.30 -0.02 -0.19 -0.04 0.97 1.02 2dhaA12 VAL 182 HG23 0.05 0.01 -0.15 -0.04 0.95 0.83 2dhaA12 VAL 183 H 0.13 0.71 -0.05 -0.55 8.24 8.48 2dhaA12 VAL 183 HA 0.11 -0.03 0.24 -0.75 4.13 3.70 2dhaA12 VAL 183 HB 0.06 0.17 0.02 -0.04 2.12 2.33 2dhaA12 VAL 183 HG13 0.04 -0.01 -0.13 -0.04 0.97 0.84 2dhaA12 VAL 183 HG23 0.07 0.00 -0.18 -0.04 0.95 0.80 2dhaA12 ALA 184 H 0.08 0.26 -0.66 -0.55 8.40 7.53 2dhaA12 ALA 184 HA 0.04 0.07 0.54 -0.75 4.34 4.23 2dhaA12 ALA 184 HB3 0.03 0.03 0.03 -0.04 1.41 1.46 2dhaA12 PHE 185 H 0.14 0.34 0.03 -0.55 8.34 8.30 2dhaA12 PHE 185 HA -0.16 -0.00 0.37 -0.75 4.62 4.07 2dhaA12 PHE 185 HB2 -0.20 0.03 0.14 -0.04 3.15 3.09 2dhaA12 PHE 185 HB3 -0.44 -0.01 0.20 -0.04 3.06 2.77 2dhaA12 PHE 185 HD2 -1.70 -0.02 -0.14 -0.04 7.28 5.37 2dhaA12 PHE 185 HE2 -0.30 -0.02 -0.13 -0.04 7.38 6.89 2dhaA12 PHE 185 HZ -0.12 0.06 -0.06 -0.04 7.32 7.16 2dhaA12 PHE 186 H 0.22 0.39 -0.14 -0.55 8.34 8.26 2dhaA12 PHE 186 HA 0.16 0.11 0.71 -0.75 4.62 4.85 2dhaA12 PHE 186 HB2 0.16 -0.00 -0.04 -0.04 3.15 3.23 2dhaA12 PHE 186 HB3 0.36 0.03 0.04 -0.04 3.06 3.45 2dhaA12 PHE 186 HD2 0.28 0.02 -0.08 -0.04 7.28 7.46 2dhaA12 PHE 186 HE2 0.22 0.02 -0.12 -0.04 7.38 7.46 2dhaA12 PHE 186 HZ 0.06 0.00 -0.14 -0.04 7.32 7.20 2dhaA12 GLY 187 H 0.17 0.15 -0.38 -0.55 8.43 7.82 2dhaA12 GLY 187 HA2 0.07 -0.12 0.19 -0.51 4.01 3.65 2dhaA12 GLY 187 HA3 0.07 0.13 0.39 -0.51 4.01 4.08 2dhaA12 GLN 188 H 0.06 0.25 -0.88 -0.55 8.47 7.35 2dhaA12 GLN 188 HA 0.02 -0.01 0.32 -0.75 4.36 3.93 2dhaA12 GLN 188 HB2 -0.02 0.06 0.11 -0.04 2.15 2.26 2dhaA12 GLN 188 HB3 -0.05 -0.03 0.02 -0.04 2.02 1.91 2dhaA12 GLN 188 HG2 -0.06 0.14 0.03 -0.04 2.40 2.47 2dhaA12 GLN 188 HG3 -0.15 0.00 0.05 -0.04 2.39 2.26 2dhaA12 GLN 188 HE21 -0.09 0.01 0.01 -0.04 6.97 6.86 2dhaA12 GLN 188 HE22 -0.05 -0.05 -0.00 -0.04 7.69 7.55 2dhaA12 HIS 189 H 0.34 0.14 0.02 -0.55 8.41 8.37 2dhaA12 HIS 189 HA 0.04 0.20 0.88 -0.75 4.63 5.00 2dhaA12 HIS 189 HB2 0.05 -0.04 0.14 -0.04 3.26 3.38 2dhaA12 HIS 189 HB3 0.02 -0.03 -0.04 -0.04 3.20 3.11 2dhaA12 HIS 189 HD2 0.04 -0.05 0.00 -0.04 6.97 6.92 2dhaA12 HIS 189 HE1 0.09 0.08 -0.15 -0.04 7.75 7.74 2dhaA12 CYS 190 H 0.26 0.50 -0.09 -0.55 8.50 8.62 2dhaA12 CYS 190 HA -0.00 0.12 0.88 -0.75 4.58 4.83 2dhaA12 CYS 190 HB2 0.44 -0.01 0.13 -0.04 2.97 3.50 2dhaA12 CYS 190 HB3 0.39 -0.10 -0.09 -0.04 2.97 3.13 2dhaA12 PRO 191 HA -0.07 0.06 0.38 -0.51 4.44 4.31 2dhaA12 PRO 191 HB2 -0.22 -0.02 -0.07 -0.04 2.28 1.92 2dhaA12 PRO 191 HB3 -0.13 0.10 0.04 -0.04 2.02 1.98 2dhaA12 PRO 191 HG2 -1.07 -0.10 0.07 -0.04 2.03 0.89 2dhaA12 PRO 191 HG3 -0.32 0.06 0.01 -0.04 2.03 1.74 2dhaA12 PRO 191 HD2 -0.64 0.04 0.14 -0.04 3.68 3.19 2dhaA12 PRO 191 HD3 -0.14 0.24 -0.24 -0.04 3.65 3.46 2dhaA12 ILE 192 H -0.08 0.13 0.16 -0.55 8.25 7.91 2dhaA12 ILE 192 HA -0.34 0.23 0.80 -0.75 4.18 4.12 2dhaA12 ILE 192 HB -0.08 -0.14 0.09 -0.04 1.89 1.71 2dhaA12 ILE 192 HG12 -0.61 0.10 -0.03 -0.04 1.49 0.91 2dhaA12 ILE 192 HG13 -0.12 0.09 -0.12 -0.04 1.21 1.01 2dhaA12 ILE 192 HG23 -0.19 -0.01 0.05 -0.04 0.93 0.74 2dhaA12 ILE 192 HD13 0.09 -0.00 -0.16 -0.04 0.88 0.76 2dhaA12 THR 193 H -0.19 0.35 0.07 -0.55 8.28 7.96 2dhaA12 THR 193 HA -0.07 0.06 0.43 -0.75 4.39 4.06 2dhaA12 THR 193 HB -0.12 0.01 0.05 -0.04 4.32 4.23 2dhaA12 THR 193 HG23 -0.05 0.03 -0.13 -0.04 1.22 1.02 2dhaA12 GLY 194 H -0.04 0.26 0.23 -0.55 8.43 8.33 2dhaA12 GLY 194 HA2 -0.02 0.05 0.34 -0.51 4.01 3.87 2dhaA12 GLY 194 HA3 -0.02 0.16 0.53 -0.51 4.01 4.16 2dhaA12 GLY 195 H -0.05 0.21 -0.98 -0.55 8.43 7.07 2dhaA12 GLY 195 HA2 -0.01 0.09 0.22 -0.51 4.01 3.79 2dhaA12 GLY 195 HA3 0.00 0.09 0.50 -0.51 4.01 4.09 2dhaA12 LYS 196 H 0.03 0.24 0.18 -0.55 8.42 8.32 2dhaA12 LYS 196 HA 0.08 0.00 0.26 -0.75 4.32 3.91 2dhaA12 LYS 196 HB2 0.04 0.01 0.05 -0.04 1.87 1.93 2dhaA12 LYS 196 HB3 0.04 -0.02 0.08 -0.04 1.79 1.84 2dhaA12 LYS 196 HG2 0.02 0.02 0.10 -0.04 1.46 1.56 2dhaA12 LYS 196 HG3 0.03 0.05 -0.07 -0.04 1.46 1.42 2dhaA12 LYS 196 HD2 0.02 0.03 -0.03 -0.04 1.69 1.67 2dhaA12 LYS 196 HD3 0.02 -0.01 -0.05 -0.04 1.68 1.60 2dhaA12 LYS 196 HE2 0.01 0.01 0.02 -0.04 2.99 3.00 2dhaA12 LYS 196 HE3 0.01 0.02 0.00 -0.04 2.99 2.98 2dhaA12 GLU 197 H 0.03 0.16 -0.96 -0.55 8.60 7.29 2dhaA12 GLU 197 HA 0.07 0.14 0.61 -0.75 4.29 4.36 2dhaA12 GLU 197 HB2 0.03 -0.00 -0.01 -0.04 2.09 2.06 2dhaA12 GLU 197 HB3 0.02 0.03 -0.11 -0.04 1.99 1.89 2dhaA12 GLU 197 HG2 0.02 -0.01 -0.03 -0.04 2.34 2.28 2dhaA12 GLU 197 HG3 0.06 0.03 0.06 -0.04 2.34 2.44 2dhaA12 GLY 198 H 0.03 0.22 -0.47 -0.55 8.43 7.66 2dhaA12 GLY 198 HA2 -0.02 0.13 0.59 -0.51 4.01 4.20 2dhaA12 GLY 198 HA3 -0.06 -0.00 0.35 -0.51 4.01 3.78 2dhaA12 ILE 199 H 0.20 0.32 -0.88 -0.55 8.25 7.35 2dhaA12 ILE 199 HA 0.23 0.20 0.93 -0.75 4.18 4.78 2dhaA12 ILE 199 HB 0.20 0.02 -0.08 -0.04 1.89 1.99 2dhaA12 ILE 199 HG12 0.05 0.01 -0.15 -0.04 1.49 1.35 2dhaA12 ILE 199 HG13 0.07 0.05 -0.76 -0.04 1.21 0.53 2dhaA12 ILE 199 HG23 -0.08 -0.03 -0.09 -0.04 0.93 0.69 2dhaA12 ILE 199 HD13 0.14 -0.05 -0.18 -0.04 0.88 0.75 2dhaA12 LEU 200 H -0.17 0.63 0.25 -0.55 8.37 8.54 2dhaA12 LEU 200 HA -0.06 0.11 0.73 -0.75 4.35 4.38 2dhaA12 LEU 200 HB2 -1.17 0.09 -0.28 -0.04 1.64 0.24 2dhaA12 LEU 200 HB3 -0.69 -0.06 0.05 -0.04 1.64 0.89 2dhaA12 LEU 200 HG -0.17 0.03 -0.32 -0.04 1.64 1.14 2dhaA12 LEU 200 HD13 -0.13 0.00 -0.10 -0.04 0.93 0.67 2dhaA12 LEU 200 HD23 -0.27 -0.02 -0.16 -0.04 0.89 0.40 2dhaA12 PHE 201 H 0.23 0.18 0.07 -0.55 8.34 8.27 2dhaA12 PHE 201 HA -0.19 0.10 0.87 -0.75 4.62 4.65 2dhaA12 PHE 201 HB2 -0.08 -0.03 0.12 -0.04 3.15 3.11 2dhaA12 PHE 201 HB3 -0.10 0.13 -0.05 -0.04 3.06 3.00 2dhaA12 PHE 201 HD2 -0.07 0.07 -0.10 -0.04 7.28 7.14 2dhaA12 PHE 201 HE2 -0.04 0.04 -0.27 -0.04 7.38 7.08 2dhaA12 PHE 201 HZ -0.02 0.00 -0.80 -0.04 7.32 6.46 2dhaA12 VAL 202 H -0.28 0.37 0.27 -0.55 8.24 8.05 2dhaA12 VAL 202 HA -0.17 0.03 0.49 -0.75 4.13 3.72 2dhaA12 VAL 202 HB -0.50 0.01 0.06 -0.04 2.12 1.65 2dhaA12 VAL 202 HG13 -0.63 0.02 -0.13 -0.04 0.97 0.18 2dhaA12 VAL 202 HG23 -0.46 -0.02 -0.22 -0.04 0.95 0.21 2dhaA12 THR 203 H -0.11 0.21 0.23 -0.55 8.28 8.06 2dhaA12 THR 203 HA -0.13 0.08 1.09 -0.75 4.39 4.68 2dhaA12 THR 203 HB 0.02 -0.02 -0.01 -0.04 4.32 4.27 2dhaA12 THR 203 HG23 -0.00 -0.02 -0.22 -0.04 1.22 0.94 2dhaA12 TYR 204 H -0.01 0.53 0.32 -0.55 8.29 8.58 2dhaA12 TYR 204 HA 0.13 0.17 0.37 -0.75 4.56 4.48 2dhaA12 TYR 204 HB2 0.05 -0.11 0.18 -0.04 3.06 3.14 2dhaA12 TYR 204 HB3 0.07 0.00 0.12 -0.04 2.98 3.13 2dhaA12 TYR 204 HD2 0.13 0.07 0.00 -0.04 7.15 7.30 2dhaA12 TYR 204 HE2 0.10 0.06 -0.00 -0.04 6.85 6.97 2dhaA12 PRO 205 HA 0.09 0.16 0.48 -0.51 4.44 4.65 2dhaA12 PRO 205 HB2 0.07 -0.01 0.12 -0.04 2.28 2.42 2dhaA12 PRO 205 HB3 0.09 -0.06 0.18 -0.04 2.02 2.19 2dhaA12 PRO 205 HG2 0.11 -0.04 0.09 -0.04 2.03 2.15 2dhaA12 PRO 205 HG3 0.14 0.46 0.33 -0.04 2.03 2.91 2dhaA12 PRO 205 HD2 0.42 0.02 0.28 -0.04 3.68 4.37 2dhaA12 PRO 205 HD3 0.29 0.25 0.17 -0.04 3.65 4.32 2dhaA12 ASP 206 H 0.15 -0.10 -0.80 -0.55 8.40 7.10 2dhaA12 ASP 206 HA 0.04 0.24 0.88 -0.75 4.63 5.03 2dhaA12 ASP 206 HB2 0.02 -0.05 -0.06 -0.04 2.71 2.58 2dhaA12 ASP 206 HB3 0.01 0.02 0.04 -0.04 2.70 2.73 2dhaA12 GLY 207 H 0.10 0.21 -0.16 -0.55 8.43 8.03 2dhaA12 GLY 207 HA2 0.05 0.04 0.26 -0.51 4.01 3.85 2dhaA12 GLY 207 HA3 0.03 0.19 0.81 -0.51 4.01 4.53 2dhaA12 ARG 208 H 0.14 0.13 0.14 -0.55 8.46 8.32 2dhaA12 ARG 208 HA 0.07 0.26 0.80 -0.75 4.34 4.71 2dhaA12 ARG 208 HB2 0.28 -0.14 -0.03 -0.04 1.90 1.97 2dhaA12 ARG 208 HB3 0.24 0.10 -0.07 -0.04 1.80 2.03 2dhaA12 ARG 208 HG2 0.04 0.25 -0.37 -0.04 1.67 1.55 2dhaA12 ARG 208 HG3 0.01 -0.04 -0.15 -0.04 1.67 1.45 2dhaA12 ARG 208 HD2 0.01 0.05 0.11 -0.04 3.22 3.34 2dhaA12 ARG 208 HD3 -0.02 -0.01 0.00 -0.04 3.22 3.15 2dhaA12 PRO 209 HA 0.04 0.07 0.54 -0.51 4.44 4.58 2dhaA12 PRO 209 HB2 0.24 0.04 0.07 -0.04 2.28 2.58 2dhaA12 PRO 209 HB3 0.10 0.09 0.12 -0.04 2.02 2.30 2dhaA12 PRO 209 HG2 0.08 0.02 0.18 -0.04 2.03 2.27 2dhaA12 PRO 209 HG3 0.07 0.09 0.14 -0.04 2.03 2.28 2dhaA12 PRO 209 HD2 0.05 0.10 0.23 -0.04 3.68 4.02 2dhaA12 PRO 209 HD3 0.04 0.17 0.17 -0.04 3.65 3.99 2dhaA12 THR 210 H -0.13 0.42 0.46 -0.55 8.28 8.48 2dhaA12 THR 210 HA -0.07 0.10 0.52 -0.75 4.39 4.18 2dhaA12 THR 210 HB -0.63 0.00 0.07 -0.04 4.32 3.72 2dhaA12 THR 210 HG23 -0.75 0.01 -0.15 -0.04 1.22 0.29 2dhaA12 GLY 211 H -0.07 0.18 -0.03 -0.55 8.43 7.97 2dhaA12 GLY 211 HA2 -0.02 0.16 0.30 -0.51 4.01 3.95 2dhaA12 GLY 211 HA3 -0.01 0.18 0.89 -0.51 4.01 4.56 2dhaA12 ASP 212 H -0.24 0.07 -0.20 -0.55 8.40 7.48 2dhaA12 ASP 212 HA -0.20 0.34 0.87 -0.75 4.63 4.89 2dhaA12 ASP 212 HB2 -0.41 0.02 0.10 -0.04 2.71 2.37 2dhaA12 ASP 212 HB3 -0.15 -0.01 0.07 -0.04 2.70 2.57 2dhaA12 ALA 213 H -0.47 0.52 0.40 -0.55 8.40 8.31 2dhaA12 ALA 213 HA -0.63 -0.01 0.71 -0.75 4.34 3.65 2dhaA12 ALA 213 HB3 -0.59 0.02 -0.06 -0.04 1.41 0.74 2dhaA12 PHE 214 H -0.39 0.66 0.36 -0.55 8.34 8.43 2dhaA12 PHE 214 HA -0.03 0.42 1.02 -0.75 4.62 5.28 2dhaA12 PHE 214 HB2 -0.40 -0.02 0.02 -0.04 3.15 2.71 2dhaA12 PHE 214 HB3 0.11 -0.01 -0.02 -0.04 3.06 3.11 2dhaA12 PHE 214 HD2 -0.11 0.06 -0.10 -0.04 7.28 7.09 2dhaA12 PHE 214 HE2 -0.04 -0.02 -0.11 -0.04 7.38 7.17 2dhaA12 PHE 214 HZ -0.01 0.01 -0.09 -0.04 7.32 7.19 2dhaA12 VAL 215 H 0.25 0.26 0.33 -0.55 8.24 8.52 2dhaA12 VAL 215 HA 0.14 0.25 1.09 -0.75 4.13 4.86 2dhaA12 VAL 215 HB -0.10 -0.03 -0.02 -0.04 2.12 1.93 2dhaA12 VAL 215 HG13 -0.40 0.06 0.02 -0.04 0.97 0.61 2dhaA12 VAL 215 HG23 0.02 -0.03 -0.22 -0.04 0.95 0.67 2dhaA12 LEU 216 H -0.17 0.66 0.34 -0.55 8.37 8.65 2dhaA12 LEU 216 HA -0.14 0.15 0.86 -0.75 4.35 4.47 2dhaA12 LEU 216 HB2 -0.24 0.05 0.22 -0.04 1.64 1.63 2dhaA12 LEU 216 HB3 -0.24 -0.05 -0.03 -0.04 1.64 1.28 2dhaA12 LEU 216 HG -1.25 -0.05 -0.30 -0.04 1.64 0.00 2dhaA12 LEU 216 HD13 -0.53 0.09 0.01 -0.04 0.93 0.45 2dhaA12 LEU 216 HD23 -0.49 0.05 -0.12 -0.04 0.89 0.28 2dhaA12 PHE 217 H 0.05 0.15 0.14 -0.55 8.34 8.13 2dhaA12 PHE 217 HA -0.03 0.18 0.97 -0.75 4.62 4.99 2dhaA12 PHE 217 HB2 -0.03 0.07 0.07 -0.04 3.15 3.22 2dhaA12 PHE 217 HB3 0.07 -0.11 -0.06 -0.04 3.06 2.91 2dhaA12 PHE 217 HD2 -0.05 0.17 -0.19 -0.04 7.28 7.17 2dhaA12 PHE 217 HE2 -0.25 0.02 -0.22 -0.04 7.38 6.89 2dhaA12 PHE 217 HZ -1.54 0.01 -0.16 -0.04 7.32 5.59 2dhaA12 ALA 218 H 0.20 0.25 0.15 -0.55 8.40 8.46 2dhaA12 ALA 218 HA 0.08 0.11 0.42 -0.75 4.34 4.20 2dhaA12 ALA 218 HB3 0.30 0.02 0.14 -0.04 1.41 1.82 2dhaA12 CYS 219 H 0.23 0.08 0.04 -0.55 8.50 8.31 2dhaA12 CYS 219 HA 0.01 0.31 0.68 -0.75 4.58 4.83 2dhaA12 CYS 219 HB2 -0.09 -0.11 0.07 -0.04 2.97 2.79 2dhaA12 CYS 219 HB3 -0.03 0.22 0.02 -0.04 2.97 3.13 2dhaA12 GLU 220 H -0.05 0.28 0.09 -0.55 8.60 8.37 2dhaA12 GLU 220 HA -0.08 0.04 0.30 -0.75 4.29 3.79 2dhaA12 GLU 220 HB2 -0.05 0.06 0.13 -0.04 2.09 2.18 2dhaA12 GLU 220 HB3 -0.07 0.06 -0.03 -0.04 1.99 1.91 2dhaA12 GLU 220 HG2 -0.07 0.00 -0.00 -0.04 2.34 2.23 2dhaA12 GLU 220 HG3 -0.06 -0.01 0.06 -0.04 2.34 2.28 2dhaA12 GLU 221 H -0.17 -0.00 -0.72 -0.55 8.60 7.16 2dhaA12 GLU 221 HA -0.16 0.06 0.32 -0.75 4.29 3.75 2dhaA12 GLU 221 HB2 -0.26 -0.02 0.05 -0.04 2.09 1.82 2dhaA12 GLU 221 HB3 -0.68 -0.03 0.04 -0.04 1.99 1.28 2dhaA12 GLU 221 HG2 -0.34 0.07 -0.12 -0.04 2.34 1.91 2dhaA12 GLU 221 HG3 -0.17 0.00 0.05 -0.04 2.34 2.17 2dhaA12 TYR 222 H -0.30 0.35 -0.07 -0.55 8.29 7.72 2dhaA12 TYR 222 HA -0.11 0.18 0.55 -0.75 4.56 4.43 2dhaA12 TYR 222 HB2 0.16 -0.12 0.10 -0.04 3.06 3.17 2dhaA12 TYR 222 HB3 0.18 0.08 -0.02 -0.04 2.98 3.18 2dhaA12 TYR 222 HD2 0.02 -0.07 0.11 -0.04 7.15 7.17 2dhaA12 TYR 222 HE2 0.01 0.02 0.04 -0.04 6.85 6.87 2dhaA12 ALA 223 H -0.12 0.21 -0.12 -0.55 8.40 7.82 2dhaA12 ALA 223 HA -1.35 0.06 0.23 -0.75 4.34 2.53 2dhaA12 ALA 223 HB3 -0.28 0.01 -0.05 -0.04 1.41 1.06 2dhaA12 GLN 224 H -0.16 0.66 -0.12 -0.55 8.47 8.31 2dhaA12 GLN 224 HA -0.09 -0.02 0.36 -0.75 4.36 3.86 2dhaA12 GLN 224 HB2 -0.09 0.20 0.11 -0.04 2.15 2.33 2dhaA12 GLN 224 HB3 -0.05 0.01 -0.03 -0.04 2.02 1.91 2dhaA12 GLN 224 HG2 -0.07 -0.08 0.05 -0.04 2.40 2.26 2dhaA12 GLN 224 HG3 -0.06 -0.02 -0.03 -0.04 2.39 2.24 2dhaA12 GLN 224 HE21 -0.04 -0.02 -0.02 -0.04 6.97 6.86 2dhaA12 GLN 224 HE22 -0.02 0.01 -0.01 -0.04 7.69 7.63 2dhaA12 ASN 225 H -0.09 0.36 -0.14 -0.55 8.53 8.11 2dhaA12 ASN 225 HA 0.05 -0.02 0.35 -0.75 4.76 4.38 2dhaA12 ASN 225 HB2 -0.17 0.16 0.19 -0.04 2.88 3.02 2dhaA12 ASN 225 HB3 -0.41 -0.02 0.00 -0.04 2.79 2.32 2dhaA12 ASN 225 HD21 -0.13 0.07 0.06 -0.04 7.03 6.99 2dhaA12 ASN 225 HD22 -0.01 -0.07 0.05 -0.04 7.74 7.67 2dhaA12 ALA 226 H -0.12 0.36 -0.87 -0.55 8.40 7.22 2dhaA12 ALA 226 HA 0.32 0.07 0.57 -0.75 4.34 4.55 2dhaA12 ALA 226 HB3 -0.15 -0.01 -0.02 -0.04 1.41 1.19 2dhaA12 LEU 227 H -0.05 0.57 0.11 -0.55 8.37 8.46 2dhaA12 LEU 227 HA 0.01 -0.03 0.33 -0.75 4.35 3.91 2dhaA12 LEU 227 HB2 -0.02 0.15 0.14 -0.04 1.64 1.86 2dhaA12 LEU 227 HB3 -0.03 -0.05 0.06 -0.04 1.64 1.58 2dhaA12 LEU 227 HG -0.11 0.25 -0.04 -0.04 1.64 1.69 2dhaA12 LEU 227 HD13 -0.05 -0.02 -0.01 -0.04 0.93 0.80 2dhaA12 LEU 227 HD23 -0.05 -0.04 -0.07 -0.04 0.89 0.69 2dhaA12 ARG 228 H 0.07 0.33 -0.47 -0.55 8.46 7.84 2dhaA12 ARG 228 HA 0.07 0.02 0.36 -0.75 4.34 4.03 2dhaA12 ARG 228 HB2 0.05 -0.05 0.09 -0.04 1.90 1.95 2dhaA12 ARG 228 HB3 0.07 -0.00 0.05 -0.04 1.80 1.88 2dhaA12 ARG 228 HG2 0.11 0.10 -0.13 -0.04 1.67 1.71 2dhaA12 ARG 228 HG3 0.04 -0.06 -0.24 -0.04 1.67 1.37 2dhaA12 ARG 228 HD2 0.15 -0.08 0.08 -0.04 3.22 3.34 2dhaA12 ARG 228 HD3 0.19 0.04 0.06 -0.04 3.22 3.46 2dhaA12 LYS 229 H 0.14 0.42 -0.71 -0.55 8.42 7.72 2dhaA12 LYS 229 HA 0.05 0.08 0.46 -0.75 4.32 4.16 2dhaA12 LYS 229 HB2 0.29 0.31 0.08 -0.04 1.87 2.51 2dhaA12 LYS 229 HB3 0.21 -0.13 0.07 -0.04 1.79 1.90 2dhaA12 LYS 229 HG2 -0.17 -0.06 0.04 -0.04 1.46 1.23 2dhaA12 LYS 229 HG3 0.03 0.01 -0.01 -0.04 1.46 1.45 2dhaA12 LYS 229 HD2 0.23 0.00 0.05 -0.04 1.69 1.93 2dhaA12 LYS 229 HD3 -0.22 -0.07 -0.03 -0.04 1.68 1.32 2dhaA12 LYS 229 HE2 -0.34 -0.05 0.04 -0.04 2.99 2.60 2dhaA12 LYS 229 HE3 -0.29 0.04 0.09 -0.04 2.99 2.79 2dhaA12 HIS 230 H 0.16 0.42 -0.56 -0.55 8.41 7.88 2dhaA12 HIS 230 HA -0.08 -0.17 0.37 -0.75 4.63 4.00 2dhaA12 HIS 230 HB2 -0.03 0.18 0.20 -0.04 3.26 3.57 2dhaA12 HIS 230 HB3 0.01 0.00 0.05 -0.04 3.20 3.22 2dhaA12 HIS 230 HD2 -0.35 -0.34 0.30 -0.04 6.97 6.54 2dhaA12 HIS 230 HE1 0.17 -0.03 0.01 -0.04 7.75 7.85 2dhaA12 LYS 231 H -0.05 -0.10 0.37 -0.55 8.42 8.09 2dhaA12 LYS 231 HA -0.05 -0.07 0.13 -0.75 4.32 3.57 2dhaA12 LYS 231 HB2 -0.26 0.22 -0.18 -0.04 1.87 1.61 2dhaA12 LYS 231 HB3 -0.05 -0.05 0.25 -0.04 1.79 1.90 2dhaA12 LYS 231 HG2 -0.17 -0.02 -0.02 -0.04 1.46 1.20 2dhaA12 LYS 231 HG3 -0.84 -0.10 -0.07 -0.04 1.46 0.41 2dhaA12 LYS 231 HD2 -0.16 -0.01 -0.00 -0.04 1.69 1.48 2dhaA12 LYS 231 HD3 -0.17 -0.05 -0.03 -0.04 1.68 1.40 2dhaA12 LYS 231 HE2 -0.51 -0.02 -0.11 -0.04 2.99 2.31 2dhaA12 LYS 231 HE3 -0.17 0.10 -0.05 -0.04 2.99 2.83 2dhaA12 ASP 232 H 0.09 0.19 0.10 -0.55 8.40 8.23 2dhaA12 ASP 232 HA 0.05 0.06 0.37 -0.75 4.63 4.36 2dhaA12 ASP 232 HB2 0.31 0.23 0.14 -0.04 2.71 3.35 2dhaA12 ASP 232 HB3 0.40 -0.12 -0.00 -0.04 2.70 2.94 2dhaA12 LEU 233 H 0.02 0.17 0.10 -0.55 8.37 8.11 2dhaA12 LEU 233 HA -0.12 0.30 0.72 -0.75 4.35 4.50 2dhaA12 LEU 233 HB2 -0.10 0.01 0.11 -0.04 1.64 1.62 2dhaA12 LEU 233 HB3 -0.18 -0.15 -0.03 -0.04 1.64 1.24 2dhaA12 LEU 233 HG -0.19 0.24 -0.35 -0.04 1.64 1.31 2dhaA12 LEU 233 HD13 -0.16 -0.01 -0.04 -0.04 0.93 0.67 2dhaA12 LEU 233 HD23 -1.25 -0.01 -0.21 -0.04 0.89 -0.61 2dhaA12 LEU 234 H -0.03 0.67 0.11 -0.55 8.37 8.57 2dhaA12 LEU 234 HA 0.02 0.15 0.99 -0.75 4.35 4.76 2dhaA12 LEU 234 HB2 0.19 0.02 -0.05 -0.04 1.64 1.76 2dhaA12 LEU 234 HB3 -0.01 0.06 0.11 -0.04 1.64 1.77 2dhaA12 LEU 234 HG 0.09 0.01 0.01 -0.04 1.64 1.70 2dhaA12 LEU 234 HD13 0.07 -0.01 -0.09 -0.04 0.93 0.86 2dhaA12 LEU 234 HD23 0.00 -0.00 -0.30 -0.04 0.89 0.55 2dhaA12 GLY 235 H -0.02 0.21 0.11 -0.55 8.43 8.18 2dhaA12 GLY 235 HA2 -0.03 0.03 0.30 -0.51 4.01 3.80 2dhaA12 GLY 235 HA3 -0.02 0.07 0.36 -0.51 4.01 3.91 2dhaA12 LYS 236 H -0.08 0.03 -0.34 -0.55 8.42 7.48 2dhaA12 LYS 236 HA -0.14 -0.01 0.19 -0.75 4.32 3.62 2dhaA12 LYS 236 HB2 -0.04 0.26 0.30 -0.04 1.87 2.35 2dhaA12 LYS 236 HB3 -0.06 -0.02 0.15 -0.04 1.79 1.81 2dhaA12 LYS 236 HG2 -0.06 -0.02 -0.09 -0.04 1.46 1.26 2dhaA12 LYS 236 HG3 -0.04 -0.06 -0.51 -0.04 1.46 0.81 2dhaA12 LYS 236 HD2 -0.02 0.02 -0.06 -0.04 1.69 1.59 2dhaA12 LYS 236 HD3 -0.03 0.01 -0.01 -0.04 1.68 1.61 2dhaA12 LYS 236 HE2 -0.03 0.00 -0.03 -0.04 2.99 2.90 2dhaA12 LYS 236 HE3 -0.03 -0.02 -0.05 -0.04 2.99 2.85 2dhaA12 ARG 237 H -0.15 -0.04 -0.29 -0.55 8.46 7.42 2dhaA12 ARG 237 HA -0.09 0.06 0.62 -0.75 4.34 4.17 2dhaA12 ARG 237 HB2 -0.07 0.17 -0.02 -0.04 1.90 1.94 2dhaA12 ARG 237 HB3 -0.06 0.09 -0.02 -0.04 1.80 1.77 2dhaA12 ARG 237 HG2 -0.05 0.20 -0.55 -0.04 1.67 1.22 2dhaA12 ARG 237 HG3 -0.07 -0.16 -0.03 -0.04 1.67 1.37 2dhaA12 ARG 237 HD2 -0.04 -0.03 0.10 -0.04 3.22 3.21 2dhaA12 ARG 237 HD3 -0.03 0.22 0.30 -0.04 3.22 3.67 2dhaA12 TYR 238 H 0.03 0.08 0.10 -0.55 8.29 7.95 2dhaA12 TYR 238 HA -0.02 0.39 0.59 -0.75 4.56 4.77 2dhaA12 TYR 238 HB2 -0.02 -0.07 0.16 -0.04 3.06 3.08 2dhaA12 TYR 238 HB3 -0.03 0.04 0.01 -0.04 2.98 2.95 2dhaA12 TYR 238 HD2 -0.03 0.14 0.06 -0.04 7.15 7.29 2dhaA12 TYR 238 HE2 -0.02 0.00 -0.00 -0.04 6.85 6.79 2dhaA12 ILE 239 H 0.07 0.68 0.10 -0.55 8.25 8.55 2dhaA12 ILE 239 HA -0.00 0.26 1.00 -0.75 4.18 4.68 2dhaA12 ILE 239 HB -0.05 -0.12 -0.01 -0.04 1.89 1.66 2dhaA12 ILE 239 HG12 -0.09 0.26 -0.17 -0.04 1.49 1.45 2dhaA12 ILE 239 HG13 -0.05 0.15 -0.42 -0.04 1.21 0.85 2dhaA12 ILE 239 HG23 -0.16 -0.00 -0.13 -0.04 0.93 0.60 2dhaA12 ILE 239 HD13 -0.18 -0.05 -0.07 -0.04 0.88 0.53 2dhaA12 GLU 240 H 0.01 0.48 0.25 -0.55 8.60 8.80 2dhaA12 GLU 240 HA -0.04 -0.10 0.78 -0.75 4.29 4.18 2dhaA12 GLU 240 HB2 0.17 0.07 0.13 -0.04 2.09 2.42 2dhaA12 GLU 240 HB3 -0.06 -0.01 0.10 -0.04 1.99 1.98 2dhaA12 GLU 240 HG2 0.48 0.01 0.02 -0.04 2.34 2.81 2dhaA12 GLU 240 HG3 0.08 0.00 0.07 -0.04 2.34 2.45 2dhaA12 LEU 241 H -0.65 0.22 0.24 -0.55 8.37 7.63 2dhaA12 LEU 241 HA -0.23 0.14 0.61 -0.75 4.35 4.12 2dhaA12 LEU 241 HB2 -0.06 0.02 -0.01 -0.04 1.64 1.54 2dhaA12 LEU 241 HB3 0.01 -0.04 -0.10 -0.04 1.64 1.47 2dhaA12 LEU 241 HG 0.05 -0.11 -0.93 -0.04 1.64 0.61 2dhaA12 LEU 241 HD13 0.33 0.07 -0.38 -0.04 0.93 0.91 2dhaA12 LEU 241 HD23 0.17 -0.02 -0.08 -0.04 0.89 0.92 2dhaA12 PHE 242 H -0.04 0.26 0.03 -0.55 8.34 8.04 2dhaA12 PHE 242 HA -0.03 0.08 0.64 -0.75 4.62 4.57 2dhaA12 PHE 242 HB2 0.04 -0.03 0.03 -0.04 3.15 3.15 2dhaA12 PHE 242 HB3 -0.01 0.03 0.05 -0.04 3.06 3.09 2dhaA12 PHE 242 HD2 -0.04 0.06 0.01 -0.04 7.28 7.27 2dhaA12 PHE 242 HE2 -0.01 -0.01 -0.02 -0.04 7.38 7.30 2dhaA12 PHE 242 HZ 0.23 0.01 0.01 -0.04 7.32 7.52 2dhaA12 ARG 243 H 0.07 0.16 0.11 -0.55 8.46 8.25 2dhaA12 ARG 243 HA 0.04 0.04 0.54 -0.75 4.34 4.21 2dhaA12 ARG 243 HB2 -0.01 0.04 0.04 -0.04 1.90 1.93 2dhaA12 ARG 243 HB3 -0.01 -0.02 0.12 -0.04 1.80 1.85 2dhaA12 ARG 243 HG2 0.03 -0.04 0.16 -0.04 1.67 1.78 2dhaA12 ARG 243 HG3 0.01 0.03 -0.14 -0.04 1.67 1.53 2dhaA12 ARG 243 HD2 -0.02 -0.02 -0.01 -0.04 3.22 3.13 2dhaA12 ARG 243 HD3 -0.01 0.01 0.03 -0.04 3.22 3.20 2dhaA12 SER 244 H 0.09 0.47 0.57 -0.55 8.46 9.04 2dhaA12 SER 244 HA 0.05 0.15 0.90 -0.75 4.49 4.84 2dhaA12 SER 244 HB2 0.16 -0.00 0.00 -0.04 3.95 4.07 2dhaA12 SER 244 HB3 0.04 -0.00 -0.21 -0.04 3.93 3.72 2dhaA12 THR 245 H -0.01 0.08 0.14 -0.55 8.28 7.95 2dhaA12 THR 245 HA -0.02 0.27 0.93 -0.75 4.39 4.82 2dhaA12 THR 245 HB -0.02 -0.11 0.16 -0.04 4.32 4.31 2dhaA12 THR 245 HG23 -0.01 0.05 -0.04 -0.04 1.22 1.18 2dhaA12 ALA 246 H -0.03 0.20 0.17 -0.55 8.40 8.19 2dhaA12 ALA 246 HA -0.06 0.14 0.41 -0.75 4.34 4.08 2dhaA12 ALA 246 HB3 -0.03 0.07 0.14 -0.04 1.41 1.55 2dhaA12 ALA 247 H -0.03 0.13 0.03 -0.55 8.40 7.98 2dhaA12 ALA 247 HA -0.02 0.10 0.31 -0.75 4.34 3.97 2dhaA12 ALA 247 HB3 -0.01 0.03 0.03 -0.04 1.41 1.42 2dhaA12 GLU 248 H -0.04 -0.01 -0.46 -0.55 8.60 7.55 2dhaA12 GLU 248 HA -0.01 0.07 0.29 -0.75 4.29 3.88 2dhaA12 GLU 248 HB2 -0.01 -0.02 0.07 -0.04 2.09 2.08 2dhaA12 GLU 248 HB3 -0.06 0.13 0.09 -0.04 1.99 2.10 2dhaA12 GLU 248 HG2 0.03 0.01 -0.01 -0.04 2.34 2.33 2dhaA12 GLU 248 HG3 0.02 0.04 -0.23 -0.04 2.34 2.13 2dhaA12 VAL 249 H -0.20 0.44 -0.15 -0.55 8.24 7.78 2dhaA12 VAL 249 HA -0.49 0.01 0.31 -0.75 4.13 3.20 2dhaA12 VAL 249 HB -0.24 0.13 0.15 -0.04 2.12 2.12 2dhaA12 VAL 249 HG13 -0.43 -0.02 -0.18 -0.04 0.97 0.29 2dhaA12 VAL 249 HG23 -0.88 0.08 -0.02 -0.04 0.95 0.10 2dhaA12 GLN 250 H -0.08 0.43 -0.11 -0.55 8.47 8.16 2dhaA12 GLN 250 HA 0.01 -0.01 0.33 -0.75 4.36 3.93 2dhaA12 GLN 250 HB2 -0.01 0.15 0.06 -0.04 2.15 2.31 2dhaA12 GLN 250 HB3 0.01 -0.03 0.06 -0.04 2.02 2.01 2dhaA12 GLN 250 HG2 0.00 -0.02 -0.01 -0.04 2.40 2.33 2dhaA12 GLN 250 HG3 -0.02 0.11 -0.02 -0.04 2.39 2.42 2dhaA12 GLN 250 HE21 0.01 -0.01 -0.04 -0.04 6.97 6.90 2dhaA12 GLN 250 HE22 0.01 0.00 -0.04 -0.04 7.69 7.62 2dhaA12 GLN 251 H -0.00 0.47 -0.61 -0.55 8.47 7.79 2dhaA12 GLN 251 HA 0.04 0.02 0.63 -0.75 4.36 4.29 2dhaA12 GLN 251 HB2 0.02 0.19 0.16 -0.04 2.15 2.48 2dhaA12 GLN 251 HB3 0.03 -0.07 0.07 -0.04 2.02 2.01 2dhaA12 GLN 251 HG2 0.01 -0.04 -0.03 -0.04 2.40 2.30 2dhaA12 GLN 251 HG3 0.00 0.27 -0.05 -0.04 2.39 2.58 2dhaA12 GLN 251 HE21 -0.00 -0.03 -0.24 -0.04 6.97 6.66 2dhaA12 GLN 251 HE22 0.00 -0.02 -0.10 -0.04 7.69 7.53 2dhaA12 VAL 252 H 0.07 0.60 0.08 -0.55 8.24 8.45 2dhaA12 VAL 252 HA 0.18 0.07 0.56 -0.75 4.13 4.19 2dhaA12 VAL 252 HB 0.37 0.07 0.09 -0.04 2.12 2.61 2dhaA12 VAL 252 HG13 0.25 -0.02 -0.05 -0.04 0.97 1.12 2dhaA12 VAL 252 HG23 0.20 0.02 -0.09 -0.04 0.95 1.04 2dhaA12 LEU 253 H 0.11 0.35 -0.32 -0.55 8.37 7.97 2dhaA12 LEU 253 HA 0.12 0.12 0.60 -0.75 4.35 4.44 2dhaA12 LEU 253 HB2 0.07 0.09 0.07 -0.04 1.64 1.82 2dhaA12 LEU 253 HB3 0.06 -0.02 0.00 -0.04 1.64 1.65 2dhaA12 LEU 253 HG 0.12 0.23 -0.16 -0.04 1.64 1.79 2dhaA12 LEU 253 HD13 0.02 -0.02 -0.18 -0.04 0.93 0.71 2dhaA12 LEU 253 HD23 0.12 -0.01 -0.13 -0.04 0.89 0.83 2dhaA12 ASN 254 H 0.08 0.37 -0.07 -0.55 8.53 8.37 2dhaA12 ASN 254 HA 0.07 0.00 0.43 -0.75 4.76 4.51 2dhaA12 ASN 254 HB2 0.04 -0.02 0.08 -0.04 2.88 2.94 2dhaA12 ASN 254 HB3 0.05 0.16 0.20 -0.04 2.79 3.16 2dhaA12 ASN 254 HD21 0.04 0.04 0.18 -0.04 7.03 7.25 2dhaA12 ASN 254 HD22 0.03 0.00 0.10 -0.04 7.74 7.83 2dhaA12 ARG 255 H 0.10 0.31 -0.30 -0.55 8.46 8.01 2dhaA12 ARG 255 HA 0.01 0.04 0.22 -0.75 4.34 3.86 2dhaA12 ARG 255 HB2 -0.04 -0.02 0.02 -0.04 1.90 1.81 2dhaA12 ARG 255 HB3 0.05 0.12 0.10 -0.04 1.80 2.03 2dhaA12 ARG 255 HG2 0.28 0.11 -0.16 -0.04 1.67 1.86 2dhaA12 ARG 255 HG3 -0.16 0.02 -0.40 -0.04 1.67 1.09 2dhaA12 ARG 255 HD2 0.09 -0.00 0.00 -0.04 3.22 3.27 2dhaA12 ARG 255 HD3 0.28 -0.00 0.02 -0.04 3.22 3.47 2dhaA12 PHE 256 H 0.26 0.12 -0.82 -0.55 8.34 7.34 2dhaA12 PHE 256 HA 0.07 0.11 0.61 -0.75 4.62 4.66 2dhaA12 PHE 256 HB2 -0.02 0.10 0.07 -0.04 3.15 3.26 2dhaA12 PHE 256 HB3 -0.08 -0.06 -0.10 -0.04 3.06 2.78 2dhaA12 PHE 256 HD2 -0.36 0.14 -0.00 -0.04 7.28 7.02 2dhaA12 PHE 256 HE2 -0.19 -0.00 -0.01 -0.04 7.38 7.14 2dhaA12 PHE 256 HZ -0.06 0.00 -0.02 -0.04 7.32 7.20 2dhaA12 SER 257 H 0.17 0.49 0.00 -0.55 8.46 8.57 2dhaA12 SER 257 HA 0.13 0.01 0.48 -0.75 4.49 4.36 2dhaA12 SER 257 HB2 0.09 0.03 0.10 -0.04 3.95 4.12 2dhaA12 SER 257 HB3 0.08 -0.10 0.25 -0.04 3.93 4.11 2dhaA12 SER 258 H 0.06 0.28 0.05 -0.55 8.46 8.30 2dhaA12 SER 258 HA 0.04 0.15 0.66 -0.75 4.49 4.59 2dhaA12 SER 258 HB2 0.03 -0.00 0.16 -0.04 3.95 4.10 2dhaA12 SER 258 HB3 0.02 -0.01 0.09 -0.04 3.93 3.99 2dhaA12 ALA 259 H 0.06 0.43 -0.43 -0.55 8.40 7.92 2dhaA12 ALA 259 HA -0.01 0.04 0.44 -0.75 4.34 4.06 2dhaA12 ALA 259 HB3 0.01 0.03 0.04 -0.04 1.41 1.46 2dhaA12 SER 260 H -0.01 0.08 0.20 -0.55 8.46 8.18 2dhaA12 SER 260 HA -0.00 0.21 0.90 -0.75 4.49 4.84 2dhaA12 SER 260 HB2 0.00 0.05 -0.02 -0.04 3.95 3.94 2dhaA12 SER 260 HB3 -0.00 -0.10 0.15 -0.04 3.93 3.94 2dhaA12 GLY 261 H -0.01 0.06 0.03 -0.55 8.43 7.96 2dhaA12 GLY 261 HA2 -0.02 0.04 0.21 -0.51 4.01 3.74 2dhaA12 GLY 261 HA3 -0.01 0.14 0.14 -0.51 4.01 3.77 2dhaA12 PRO 262 HA -0.01 -0.01 0.13 -0.51 4.44 4.05 2dhaA12 PRO 262 HB2 -0.00 0.05 -0.07 -0.04 2.28 2.21 2dhaA12 PRO 262 HB3 -0.00 0.02 0.07 -0.04 2.02 2.07 2dhaA12 PRO 262 HG2 -0.00 0.02 0.10 -0.04 2.03 2.10 2dhaA12 PRO 262 HG3 -0.00 0.04 0.09 -0.04 2.03 2.11 2dhaA12 PRO 262 HD2 -0.01 0.19 0.32 -0.04 3.68 4.15 2dhaA12 PRO 262 HD3 -0.01 0.08 0.22 -0.04 3.65 3.90 2dhaA12 SER 263 H -0.01 0.33 -0.04 -0.55 8.46 8.20 2dhaA12 SER 263 HA -0.01 0.16 0.68 -0.75 4.49 4.58 2dhaA12 SER 263 HB2 -0.00 0.06 -0.23 -0.04 3.95 3.74 2dhaA12 SER 263 HB3 -0.00 0.02 -0.07 -0.04 3.93 3.83 2dhaA12 SER 264 H -0.01 0.16 0.11 -0.55 8.46 8.17 2dhaA12 SER 264 HA -0.01 0.01 0.31 -0.75 4.49 4.05 2dhaA12 SER 264 HB2 -0.00 -0.05 -0.05 -0.04 3.95 3.80 2dhaA12 SER 264 HB3 -0.00 0.16 0.03 -0.04 3.93 4.07 2dhaA12 GLY 265 H -0.01 0.01 -0.35 -0.55 8.43 7.54 2dhaA12 GLY 265 HA2 -0.01 0.22 0.31 -0.51 4.01 4.02 2dhaA12 GLY 265 HA3 -0.01 0.06 0.05 -0.51 4.01 3.59