============================================================================= 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 -4.285 2.957 4.155 -99.200 -91.000 PHE 33 1.000 1.055 -15.715 -0.448 -99.200 -91.000 PHE 43 1.000 11.007 -1.139 1.957 -99.200 -91.000 PHE 44 1.000 8.369 2.219 2.701 -99.200 -91.000 HIS 47 0.900 17.392 6.974 7.612 -99.200 -91.000 PHE 59 1.000 0.697 -5.775 3.503 -99.200 -91.000 TYR 62 0.840 -6.425 -11.386 -8.025 -99.200 -91.000 PHE 72 1.000 -3.175 1.259 -2.456 -99.200 -91.000 PHE 75 1.000 5.280 6.566 3.887 -99.200 -91.000 TYR 80 0.840 8.748 11.166 8.581 -99.200 -91.000 HIS 88 0.900 11.337 2.796 -8.851 -99.200 -91.000 TYR 96 0.840 15.744 -6.796 -7.946 -99.200 -91.000 PHE 100 1.000 5.512 2.420 -9.294 -99.200 -91.000 PHE 114 1.000 -5.495 -5.470 -8.255 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dhaA18 GLY 143 HA2 -0.02 -0.05 0.14 -0.51 4.01 3.57 2dhaA18 GLY 143 HA3 -0.03 -0.03 0.15 -0.51 4.01 3.59 2dhaA18 SER 144 H -0.06 0.10 0.10 -0.55 8.46 8.05 2dhaA18 SER 144 HA -0.14 0.08 0.31 -0.75 4.49 3.99 2dhaA18 SER 144 HB2 -0.14 -0.08 -0.14 -0.04 3.95 3.55 2dhaA18 SER 144 HB3 -0.08 0.26 0.21 -0.04 3.93 4.28 2dhaA18 SER 145 H -0.04 0.02 -0.06 -0.55 8.46 7.83 2dhaA18 SER 145 HA -0.03 0.13 0.78 -0.75 4.49 4.62 2dhaA18 SER 145 HB2 -0.02 -0.03 -0.03 -0.04 3.95 3.83 2dhaA18 SER 145 HB3 -0.02 0.04 -0.10 -0.04 3.93 3.80 2dhaA18 GLY 146 H -0.02 0.17 0.13 -0.55 8.43 8.16 2dhaA18 GLY 146 HA2 -0.01 -0.06 0.35 -0.51 4.01 3.77 2dhaA18 GLY 146 HA3 -0.02 0.31 0.42 -0.51 4.01 4.22 2dhaA18 SER 147 H -0.01 0.08 0.10 -0.55 8.46 8.09 2dhaA18 SER 147 HA -0.01 0.10 0.78 -0.75 4.49 4.62 2dhaA18 SER 147 HB2 -0.00 -0.01 0.11 -0.04 3.95 4.01 2dhaA18 SER 147 HB3 -0.00 -0.03 0.09 -0.04 3.93 3.95 2dhaA18 SER 148 H -0.00 0.08 0.16 -0.55 8.46 8.15 2dhaA18 SER 148 HA 0.01 0.03 0.27 -0.75 4.49 4.04 2dhaA18 SER 148 HB2 0.00 -0.06 0.06 -0.04 3.95 3.92 2dhaA18 SER 148 HB3 0.00 0.05 0.13 -0.04 3.93 4.07 2dhaA18 GLY 149 H 0.01 -0.00 0.08 -0.55 8.43 7.97 2dhaA18 GLY 149 HA2 0.00 -0.05 0.34 -0.51 4.01 3.80 2dhaA18 GLY 149 HA3 0.00 0.25 0.95 -0.51 4.01 4.70 2dhaA18 GLY 150 H 0.01 0.02 0.11 -0.55 8.43 8.02 2dhaA18 GLY 150 HA2 0.01 0.29 0.91 -0.51 4.01 4.71 2dhaA18 GLY 150 HA3 0.01 -0.04 0.40 -0.51 4.01 3.88 2dhaA18 GLY 151 H 0.01 0.16 0.15 -0.55 8.43 8.20 2dhaA18 GLY 151 HA2 0.01 0.21 0.75 -0.51 4.01 4.47 2dhaA18 GLY 151 HA3 0.01 0.04 0.29 -0.51 4.01 3.84 2dhaA18 THR 152 H 0.01 0.24 0.12 -0.55 8.28 8.10 2dhaA18 THR 152 HA 0.00 0.14 0.92 -0.75 4.39 4.71 2dhaA18 THR 152 HB 0.01 0.02 0.06 -0.04 4.32 4.37 2dhaA18 THR 152 HG23 0.02 0.02 -0.19 -0.04 1.22 1.02 2dhaA18 SER 153 H 0.01 0.17 0.12 -0.55 8.46 8.21 2dhaA18 SER 153 HA 0.01 0.21 0.68 -0.75 4.49 4.64 2dhaA18 SER 153 HB2 0.02 -0.00 0.09 -0.04 3.95 4.01 2dhaA18 SER 153 HB3 0.01 0.13 0.06 -0.04 3.93 4.10 2dhaA18 ASN 154 H 0.02 0.24 0.18 -0.55 8.53 8.42 2dhaA18 ASN 154 HA 0.02 0.08 0.35 -0.75 4.76 4.46 2dhaA18 ASN 154 HB2 0.02 0.05 0.18 -0.04 2.88 3.09 2dhaA18 ASN 154 HB3 0.02 0.01 0.07 -0.04 2.79 2.85 2dhaA18 ASN 154 HD21 0.02 0.00 -0.07 -0.04 7.03 6.94 2dhaA18 ASN 154 HD22 0.02 0.03 -0.03 -0.04 7.74 7.72 2dhaA18 GLU 155 H 0.03 0.07 -0.27 -0.55 8.60 7.89 2dhaA18 GLU 155 HA 0.05 0.09 0.35 -0.75 4.29 4.02 2dhaA18 GLU 155 HB2 0.03 -0.02 0.08 -0.04 2.09 2.14 2dhaA18 GLU 155 HB3 0.02 -0.00 -0.02 -0.04 1.99 1.95 2dhaA18 GLU 155 HG2 0.05 0.05 -0.01 -0.04 2.34 2.39 2dhaA18 GLU 155 HG3 0.05 0.01 0.08 -0.04 2.34 2.43 2dhaA18 VAL 156 H 0.03 0.21 -0.29 -0.55 8.24 7.63 2dhaA18 VAL 156 HA 0.04 0.11 0.50 -0.75 4.13 4.03 2dhaA18 VAL 156 HB 0.01 -0.04 0.13 -0.04 2.12 2.19 2dhaA18 VAL 156 HG13 -0.02 0.01 -0.15 -0.04 0.97 0.77 2dhaA18 VAL 156 HG23 -0.04 -0.03 -0.01 -0.04 0.95 0.83 2dhaA18 ALA 157 H 0.04 0.60 -0.10 -0.55 8.40 8.39 2dhaA18 ALA 157 HA 0.04 -0.00 0.25 -0.75 4.34 3.87 2dhaA18 ALA 157 HB3 0.03 0.04 -0.01 -0.04 1.41 1.42 2dhaA18 GLN 158 H 0.06 0.44 -0.27 -0.55 8.47 8.15 2dhaA18 GLN 158 HA 0.03 0.01 0.41 -0.75 4.36 4.05 2dhaA18 GLN 158 HB2 0.06 0.12 0.08 -0.04 2.15 2.37 2dhaA18 GLN 158 HB3 0.04 0.02 -0.04 -0.04 2.02 2.00 2dhaA18 GLN 158 HG2 0.03 -0.03 0.02 -0.04 2.40 2.37 2dhaA18 GLN 158 HG3 0.03 -0.00 -0.00 -0.04 2.39 2.37 2dhaA18 GLN 158 HE21 0.02 -0.02 -0.04 -0.04 6.97 6.88 2dhaA18 GLN 158 HE22 0.01 0.00 -0.03 -0.04 7.69 7.63 2dhaA18 PHE 159 H 0.19 0.26 -0.18 -0.55 8.34 8.05 2dhaA18 PHE 159 HA -0.01 0.05 0.35 -0.75 4.62 4.25 2dhaA18 PHE 159 HB2 0.01 0.10 0.12 -0.04 3.15 3.34 2dhaA18 PHE 159 HB3 -0.01 0.01 0.18 -0.04 3.06 3.20 2dhaA18 PHE 159 HD2 -0.02 0.07 -0.41 -0.04 7.28 6.88 2dhaA18 PHE 159 HE2 -0.06 -0.03 -0.36 -0.04 7.38 6.89 2dhaA18 PHE 159 HZ 0.03 -0.05 -0.48 -0.04 7.32 6.77 2dhaA18 LEU 160 H 0.19 0.65 -0.27 -0.55 8.37 8.39 2dhaA18 LEU 160 HA 0.06 0.04 0.51 -0.75 4.35 4.21 2dhaA18 LEU 160 HB2 0.07 0.08 -0.02 -0.04 1.64 1.73 2dhaA18 LEU 160 HB3 0.04 -0.06 -0.04 -0.04 1.64 1.54 2dhaA18 LEU 160 HG 0.18 0.01 -0.12 -0.04 1.64 1.66 2dhaA18 LEU 160 HD13 0.01 -0.03 -0.10 -0.04 0.93 0.77 2dhaA18 LEU 160 HD23 0.11 -0.01 -0.05 -0.04 0.89 0.91 2dhaA18 SER 161 H 0.03 0.42 -0.14 -0.55 8.46 8.22 2dhaA18 SER 161 HA -0.00 -0.08 0.31 -0.75 4.49 3.97 2dhaA18 SER 161 HB2 0.01 0.03 0.11 -0.04 3.95 4.05 2dhaA18 SER 161 HB3 -0.01 0.13 0.16 -0.04 3.93 4.17 2dhaA18 LYS 162 H -0.07 0.33 -0.41 -0.55 8.42 7.71 2dhaA18 LYS 162 HA -0.05 -0.11 0.30 -0.75 4.32 3.70 2dhaA18 LYS 162 HB2 -0.16 0.02 -0.05 -0.04 1.87 1.63 2dhaA18 LYS 162 HB3 -0.11 -0.06 -0.05 -0.04 1.79 1.53 2dhaA18 LYS 162 HG2 -0.19 0.29 0.02 -0.04 1.46 1.54 2dhaA18 LYS 162 HG3 -0.22 -0.08 -0.01 -0.04 1.46 1.10 2dhaA18 LYS 162 HD2 -0.06 -0.08 -0.02 -0.04 1.69 1.49 2dhaA18 LYS 162 HD3 -0.07 0.02 -0.07 -0.04 1.68 1.52 2dhaA18 LYS 162 HE2 -0.05 -0.05 -0.08 -0.04 2.99 2.76 2dhaA18 LYS 162 HE3 -0.09 -0.00 -0.08 -0.04 2.99 2.77 2dhaA18 GLU 163 H -0.03 0.06 0.19 -0.55 8.60 8.27 2dhaA18 GLU 163 HA -0.02 0.18 0.97 -0.75 4.29 4.66 2dhaA18 GLU 163 HB2 -0.01 -0.04 0.11 -0.04 2.09 2.11 2dhaA18 GLU 163 HB3 -0.01 -0.06 0.10 -0.04 1.99 1.98 2dhaA18 GLU 163 HG2 -0.01 0.04 0.03 -0.04 2.34 2.36 2dhaA18 GLU 163 HG3 -0.02 0.13 0.02 -0.04 2.34 2.43 2dhaA18 ASN 164 H -0.01 0.14 0.21 -0.55 8.53 8.32 2dhaA18 ASN 164 HA -0.01 -0.03 0.38 -0.75 4.76 4.35 2dhaA18 ASN 164 HB2 -0.01 0.26 0.09 -0.04 2.88 3.18 2dhaA18 ASN 164 HB3 -0.00 -0.02 0.30 -0.04 2.79 3.02 2dhaA18 ASN 164 HD21 -0.01 0.04 -0.37 -0.04 7.03 6.65 2dhaA18 ASN 164 HD22 -0.01 0.00 -0.04 -0.04 7.74 7.65 2dhaA18 GLN 165 H -0.02 0.08 -0.14 -0.55 8.47 7.84 2dhaA18 GLN 165 HA 0.02 0.45 0.93 -0.75 4.36 5.00 2dhaA18 GLN 165 HB2 -0.07 0.03 -0.27 -0.04 2.15 1.80 2dhaA18 GLN 165 HB3 -0.08 -0.08 -0.12 -0.04 2.02 1.71 2dhaA18 GLN 165 HG2 -0.09 -0.07 -0.18 -0.04 2.40 2.02 2dhaA18 GLN 165 HG3 -0.02 0.04 -0.26 -0.04 2.39 2.11 2dhaA18 GLN 165 HE21 0.01 0.32 0.08 -0.04 6.97 7.34 2dhaA18 GLN 165 HE22 -0.00 -0.01 0.02 -0.04 7.69 7.65 2dhaA18 VAL 166 H 0.09 0.67 0.23 -0.55 8.24 8.67 2dhaA18 VAL 166 HA 0.04 0.14 0.94 -0.75 4.13 4.50 2dhaA18 VAL 166 HB 0.13 -0.04 -0.05 -0.04 2.12 2.12 2dhaA18 VAL 166 HG13 0.02 -0.00 -0.07 -0.04 0.97 0.88 2dhaA18 VAL 166 HG23 0.02 -0.00 -0.26 -0.04 0.95 0.67 2dhaA18 ILE 167 H 0.06 0.18 0.21 -0.55 8.25 8.15 2dhaA18 ILE 167 HA 0.15 0.50 1.00 -0.75 4.18 5.08 2dhaA18 ILE 167 HB 0.04 -0.11 -0.29 -0.04 1.89 1.49 2dhaA18 ILE 167 HG12 0.15 0.11 -0.19 -0.04 1.49 1.52 2dhaA18 ILE 167 HG13 0.01 -0.04 -0.33 -0.04 1.21 0.82 2dhaA18 ILE 167 HG23 0.10 0.01 -0.27 -0.04 0.93 0.73 2dhaA18 ILE 167 HD13 0.02 -0.02 -0.21 -0.04 0.88 0.63 2dhaA18 VAL 168 H 0.25 0.41 0.27 -0.55 8.24 8.62 2dhaA18 VAL 168 HA 0.15 0.08 1.00 -0.75 4.13 4.61 2dhaA18 VAL 168 HB 0.24 -0.04 0.02 -0.04 2.12 2.29 2dhaA18 VAL 168 HG13 0.09 0.04 -0.25 -0.04 0.97 0.81 2dhaA18 VAL 168 HG23 0.07 0.03 -0.25 -0.04 0.95 0.76 2dhaA18 ARG 169 H 0.21 0.62 0.19 -0.55 8.46 8.93 2dhaA18 ARG 169 HA 0.31 0.19 0.80 -0.75 4.34 4.89 2dhaA18 ARG 169 HB2 0.36 -0.11 -0.00 -0.04 1.90 2.12 2dhaA18 ARG 169 HB3 0.29 0.16 0.13 -0.04 1.80 2.34 2dhaA18 ARG 169 HG2 0.24 -0.04 -0.29 -0.04 1.67 1.54 2dhaA18 ARG 169 HG3 0.12 0.05 -0.07 -0.04 1.67 1.73 2dhaA18 ARG 169 HD2 0.12 0.01 -0.08 -0.04 3.22 3.23 2dhaA18 ARG 169 HD3 0.20 -0.04 -0.05 -0.04 3.22 3.28 2dhaA18 MET 170 H -0.10 0.55 0.23 -0.55 8.47 8.61 2dhaA18 MET 170 HA 0.05 0.20 0.79 -0.75 4.52 4.80 2dhaA18 MET 170 HB2 -0.13 -0.06 -0.08 -0.04 2.15 1.84 2dhaA18 MET 170 HB3 -0.06 0.05 -0.13 -0.04 2.03 1.84 2dhaA18 MET 170 HG2 0.09 0.12 -0.11 -0.04 2.63 2.69 2dhaA18 MET 170 HG3 0.08 -0.06 -0.28 -0.04 2.56 2.25 2dhaA18 MET 170 HE3 -0.23 0.01 -0.16 -0.04 2.10 1.69 2dhaA18 ARG 171 H 0.08 0.38 0.12 -0.55 8.46 8.48 2dhaA18 ARG 171 HA 0.01 0.13 0.79 -0.75 4.34 4.52 2dhaA18 ARG 171 HB2 0.10 0.04 -0.09 -0.04 1.90 1.91 2dhaA18 ARG 171 HB3 0.33 -0.01 -0.07 -0.04 1.80 2.01 2dhaA18 ARG 171 HG2 0.18 -0.02 -0.29 -0.04 1.67 1.50 2dhaA18 ARG 171 HG3 0.10 -0.02 -0.10 -0.04 1.67 1.61 2dhaA18 ARG 171 HD2 0.08 0.00 -0.06 -0.04 3.22 3.21 2dhaA18 ARG 171 HD3 0.12 -0.01 -0.08 -0.04 3.22 3.21 2dhaA18 GLY 172 H 0.05 0.18 -0.05 -0.55 8.43 8.07 2dhaA18 GLY 172 HA2 0.07 0.03 0.27 -0.51 4.01 3.87 2dhaA18 GLY 172 HA3 0.08 0.16 0.75 -0.51 4.01 4.49 2dhaA18 LEU 173 H 0.03 0.15 -0.14 -0.55 8.37 7.86 2dhaA18 LEU 173 HA 0.01 0.08 0.39 -0.75 4.35 4.07 2dhaA18 LEU 173 HB2 0.06 0.32 0.06 -0.04 1.64 2.04 2dhaA18 LEU 173 HB3 0.10 0.07 -0.11 -0.04 1.64 1.66 2dhaA18 LEU 173 HG -0.05 -0.09 -0.27 -0.04 1.64 1.20 2dhaA18 LEU 173 HD13 -0.10 0.00 -0.21 -0.04 0.93 0.57 2dhaA18 LEU 173 HD23 -0.11 -0.01 -0.14 -0.04 0.89 0.58 2dhaA18 PRO 174 HA 0.08 0.05 0.34 -0.51 4.44 4.40 2dhaA18 PRO 174 HB2 0.02 -0.34 0.05 -0.04 2.28 1.97 2dhaA18 PRO 174 HB3 0.04 0.06 0.11 -0.04 2.02 2.19 2dhaA18 PRO 174 HG2 0.00 0.02 0.05 -0.04 2.03 2.07 2dhaA18 PRO 174 HG3 0.02 0.13 0.07 -0.04 2.03 2.20 2dhaA18 PRO 174 HD2 0.00 0.00 0.14 -0.04 3.68 3.78 2dhaA18 PRO 174 HD3 0.01 0.33 0.19 -0.04 3.65 4.14 2dhaA18 PHE 175 H 0.20 0.13 0.16 -0.55 8.34 8.28 2dhaA18 PHE 175 HA 0.01 0.12 0.37 -0.75 4.62 4.36 2dhaA18 PHE 175 HB2 0.01 0.04 0.16 -0.04 3.15 3.32 2dhaA18 PHE 175 HB3 -0.01 -0.08 0.11 -0.04 3.06 3.05 2dhaA18 PHE 175 HD2 -0.01 0.01 0.07 -0.04 7.28 7.31 2dhaA18 PHE 175 HE2 -0.01 -0.01 0.01 -0.04 7.38 7.33 2dhaA18 PHE 175 HZ -0.02 0.01 0.01 -0.04 7.32 7.29 2dhaA18 THR 176 H 0.00 -0.02 -0.28 -0.55 8.28 7.44 2dhaA18 THR 176 HA -0.36 0.11 0.45 -0.75 4.39 3.83 2dhaA18 THR 176 HB -0.14 -0.01 -0.01 -0.04 4.32 4.12 2dhaA18 THR 176 HG23 -0.09 -0.01 -0.00 -0.04 1.22 1.08 2dhaA18 ALA 177 H -0.03 -0.05 -0.27 -0.55 8.40 7.50 2dhaA18 ALA 177 HA -0.02 -0.14 0.27 -0.75 4.34 3.70 2dhaA18 ALA 177 HB3 0.04 0.04 -0.01 -0.04 1.41 1.44 2dhaA18 THR 178 H -0.07 -0.06 0.18 -0.55 8.28 7.78 2dhaA18 THR 178 HA -0.87 0.33 0.87 -0.75 4.39 3.96 2dhaA18 THR 178 HB -0.24 -0.21 0.16 -0.04 4.32 3.99 2dhaA18 THR 178 HG23 -0.36 0.09 -0.00 -0.04 1.22 0.91 2dhaA18 ALA 179 H -0.25 0.25 0.12 -0.55 8.40 7.98 2dhaA18 ALA 179 HA 0.49 0.10 0.31 -0.75 4.34 4.49 2dhaA18 ALA 179 HB3 0.21 0.05 0.11 -0.04 1.41 1.74 2dhaA18 GLU 180 H 0.03 0.14 -0.17 -0.55 8.60 8.04 2dhaA18 GLU 180 HA 0.04 0.03 0.33 -0.75 4.29 3.94 2dhaA18 GLU 180 HB2 0.00 0.02 0.08 -0.04 2.09 2.16 2dhaA18 GLU 180 HB3 -0.01 -0.01 0.01 -0.04 1.99 1.94 2dhaA18 GLU 180 HG2 -0.00 0.04 -0.04 -0.04 2.34 2.29 2dhaA18 GLU 180 HG3 0.01 0.04 -0.28 -0.04 2.34 2.07 2dhaA18 GLU 181 H 0.04 0.17 -0.47 -0.55 8.60 7.80 2dhaA18 GLU 181 HA 0.04 0.05 0.37 -0.75 4.29 4.00 2dhaA18 GLU 181 HB2 0.01 -0.19 0.11 -0.04 2.09 1.98 2dhaA18 GLU 181 HB3 0.06 0.14 -0.03 -0.04 1.99 2.12 2dhaA18 GLU 181 HG2 0.02 0.02 -0.06 -0.04 2.34 2.27 2dhaA18 GLU 181 HG3 0.05 0.01 -0.03 -0.04 2.34 2.33 2dhaA18 VAL 182 H 0.14 0.41 -0.17 -0.55 8.24 8.07 2dhaA18 VAL 182 HA 0.09 0.05 0.38 -0.75 4.13 3.89 2dhaA18 VAL 182 HB 0.15 0.07 0.10 -0.04 2.12 2.40 2dhaA18 VAL 182 HG13 0.31 -0.02 -0.18 -0.04 0.97 1.04 2dhaA18 VAL 182 HG23 0.09 0.02 -0.16 -0.04 0.95 0.86 2dhaA18 VAL 183 H 0.12 0.60 -0.06 -0.55 8.24 8.35 2dhaA18 VAL 183 HA 0.09 -0.03 0.28 -0.75 4.13 3.73 2dhaA18 VAL 183 HB 0.06 0.18 0.10 -0.04 2.12 2.42 2dhaA18 VAL 183 HG13 0.03 -0.00 -0.12 -0.04 0.97 0.84 2dhaA18 VAL 183 HG23 0.05 -0.03 -0.08 -0.04 0.95 0.85 2dhaA18 ALA 184 H 0.08 0.33 -0.36 -0.55 8.40 7.90 2dhaA18 ALA 184 HA 0.04 0.04 0.43 -0.75 4.34 4.09 2dhaA18 ALA 184 HB3 0.03 0.02 0.03 -0.04 1.41 1.46 2dhaA18 PHE 185 H 0.16 0.31 -0.18 -0.55 8.34 8.07 2dhaA18 PHE 185 HA -0.14 -0.01 0.38 -0.75 4.62 4.09 2dhaA18 PHE 185 HB2 -0.15 0.07 0.14 -0.04 3.15 3.17 2dhaA18 PHE 185 HB3 -0.28 -0.01 0.24 -0.04 3.06 2.98 2dhaA18 PHE 185 HD2 -1.53 -0.02 -0.14 -0.04 7.28 5.54 2dhaA18 PHE 185 HE2 -0.51 -0.02 -0.15 -0.04 7.38 6.67 2dhaA18 PHE 185 HZ -0.16 0.04 -0.08 -0.04 7.32 7.08 2dhaA18 PHE 186 H 0.28 0.46 -0.05 -0.55 8.34 8.48 2dhaA18 PHE 186 HA 0.07 0.08 0.68 -0.75 4.62 4.69 2dhaA18 PHE 186 HB2 0.18 -0.02 -0.01 -0.04 3.15 3.26 2dhaA18 PHE 186 HB3 0.32 0.10 0.09 -0.04 3.06 3.53 2dhaA18 PHE 186 HD2 0.24 -0.00 -0.06 -0.04 7.28 7.41 2dhaA18 PHE 186 HE2 0.18 0.03 -0.11 -0.04 7.38 7.44 2dhaA18 PHE 186 HZ 0.15 0.01 -0.16 -0.04 7.32 7.28 2dhaA18 GLY 187 H 0.15 0.31 -0.31 -0.55 8.43 8.05 2dhaA18 GLY 187 HA2 0.05 -0.14 0.16 -0.51 4.01 3.57 2dhaA18 GLY 187 HA3 0.05 0.06 0.32 -0.51 4.01 3.93 2dhaA18 GLN 188 H 0.05 0.17 -1.06 -0.55 8.47 7.08 2dhaA18 GLN 188 HA 0.08 0.01 0.33 -0.75 4.36 4.03 2dhaA18 GLN 188 HB2 0.00 0.03 0.13 -0.04 2.15 2.27 2dhaA18 GLN 188 HB3 0.16 -0.03 0.02 -0.04 2.02 2.13 2dhaA18 GLN 188 HG2 -0.04 0.17 0.04 -0.04 2.40 2.53 2dhaA18 GLN 188 HG3 -0.11 -0.00 0.06 -0.04 2.39 2.30 2dhaA18 GLN 188 HE21 -0.04 0.03 0.00 -0.04 6.97 6.93 2dhaA18 GLN 188 HE22 -0.00 -0.06 -0.00 -0.04 7.69 7.59 2dhaA18 HIS 189 H 0.21 0.13 0.04 -0.55 8.41 8.25 2dhaA18 HIS 189 HA 0.04 0.21 0.88 -0.75 4.63 5.00 2dhaA18 HIS 189 HB2 0.05 0.02 0.02 -0.04 3.26 3.32 2dhaA18 HIS 189 HB3 0.08 -0.04 0.11 -0.04 3.20 3.31 2dhaA18 HIS 189 HD2 0.03 -0.03 0.01 -0.04 6.97 6.93 2dhaA18 HIS 189 HE1 -0.00 -0.01 -0.07 -0.04 7.75 7.62 2dhaA18 CYS 190 H 0.17 0.48 -0.04 -0.55 8.50 8.57 2dhaA18 CYS 190 HA -0.01 0.12 0.88 -0.75 4.58 4.81 2dhaA18 CYS 190 HB2 0.44 -0.03 0.13 -0.04 2.97 3.48 2dhaA18 CYS 190 HB3 0.35 -0.08 -0.08 -0.04 2.97 3.12 2dhaA18 PRO 191 HA -0.06 0.06 0.34 -0.51 4.44 4.27 2dhaA18 PRO 191 HB2 -0.18 -0.02 -0.09 -0.04 2.28 1.96 2dhaA18 PRO 191 HB3 -0.14 0.11 0.03 -0.04 2.02 1.97 2dhaA18 PRO 191 HG2 -0.99 -0.10 0.03 -0.04 2.03 0.93 2dhaA18 PRO 191 HG3 -0.41 0.07 -0.01 -0.04 2.03 1.63 2dhaA18 PRO 191 HD2 -1.61 0.04 0.11 -0.04 3.68 2.18 2dhaA18 PRO 191 HD3 -0.34 0.23 -0.32 -0.04 3.65 3.18 2dhaA18 ILE 192 H -0.07 0.12 0.15 -0.55 8.25 7.90 2dhaA18 ILE 192 HA -0.32 0.28 0.90 -0.75 4.18 4.29 2dhaA18 ILE 192 HB -0.09 -0.15 0.10 -0.04 1.89 1.71 2dhaA18 ILE 192 HG12 -0.65 0.11 -0.01 -0.04 1.49 0.89 2dhaA18 ILE 192 HG13 -0.15 0.06 -0.16 -0.04 1.21 0.92 2dhaA18 ILE 192 HG23 -0.20 -0.01 0.03 -0.04 0.93 0.70 2dhaA18 ILE 192 HD13 0.05 -0.03 -0.16 -0.04 0.88 0.71 2dhaA18 THR 193 H -0.18 0.37 0.04 -0.55 8.28 7.96 2dhaA18 THR 193 HA -0.05 0.05 0.42 -0.75 4.39 4.05 2dhaA18 THR 193 HB -0.13 0.03 0.04 -0.04 4.32 4.23 2dhaA18 THR 193 HG23 -0.05 0.02 -0.11 -0.04 1.22 1.04 2dhaA18 GLY 194 H -0.04 0.26 0.24 -0.55 8.43 8.35 2dhaA18 GLY 194 HA2 -0.02 0.04 0.34 -0.51 4.01 3.86 2dhaA18 GLY 194 HA3 -0.03 0.16 0.53 -0.51 4.01 4.17 2dhaA18 GLY 195 H -0.06 0.20 -0.97 -0.55 8.43 7.07 2dhaA18 GLY 195 HA2 -0.02 0.07 0.21 -0.51 4.01 3.76 2dhaA18 GLY 195 HA3 -0.00 0.07 0.48 -0.51 4.01 4.05 2dhaA18 LYS 196 H 0.02 0.22 0.18 -0.55 8.42 8.30 2dhaA18 LYS 196 HA 0.08 0.00 0.27 -0.75 4.32 3.92 2dhaA18 LYS 196 HB2 0.03 0.06 0.07 -0.04 1.87 1.99 2dhaA18 LYS 196 HB3 0.05 0.01 0.04 -0.04 1.79 1.85 2dhaA18 LYS 196 HG2 0.05 -0.06 -0.06 -0.04 1.46 1.34 2dhaA18 LYS 196 HG3 0.03 0.04 0.10 -0.04 1.46 1.58 2dhaA18 LYS 196 HD2 0.02 0.00 0.01 -0.04 1.69 1.69 2dhaA18 LYS 196 HD3 0.02 -0.03 0.02 -0.04 1.68 1.64 2dhaA18 LYS 196 HE2 0.01 0.02 0.03 -0.04 2.99 3.01 2dhaA18 LYS 196 HE3 0.01 0.03 0.02 -0.04 2.99 3.01 2dhaA18 GLU 197 H 0.02 0.24 -0.59 -0.55 8.60 7.72 2dhaA18 GLU 197 HA 0.06 0.10 0.47 -0.75 4.29 4.17 2dhaA18 GLU 197 HB2 0.01 -0.01 0.03 -0.04 2.09 2.08 2dhaA18 GLU 197 HB3 -0.00 0.04 -0.11 -0.04 1.99 1.88 2dhaA18 GLU 197 HG2 0.01 -0.02 -0.01 -0.04 2.34 2.28 2dhaA18 GLU 197 HG3 0.02 0.03 -0.00 -0.04 2.34 2.34 2dhaA18 GLY 198 H -0.00 0.25 -0.69 -0.55 8.43 7.45 2dhaA18 GLY 198 HA2 -0.11 0.17 0.69 -0.51 4.01 4.24 2dhaA18 GLY 198 HA3 -0.11 0.02 0.31 -0.51 4.01 3.72 2dhaA18 ILE 199 H 0.15 0.33 -0.63 -0.55 8.25 7.55 2dhaA18 ILE 199 HA 0.17 0.18 0.96 -0.75 4.18 4.74 2dhaA18 ILE 199 HB 0.16 0.04 0.04 -0.04 1.89 2.08 2dhaA18 ILE 199 HG12 0.00 -0.01 -0.06 -0.04 1.49 1.38 2dhaA18 ILE 199 HG13 0.02 0.10 -0.71 -0.04 1.21 0.57 2dhaA18 ILE 199 HG23 -0.13 -0.03 -0.15 -0.04 0.93 0.58 2dhaA18 ILE 199 HD13 0.11 -0.09 -0.21 -0.04 0.88 0.65 2dhaA18 LEU 200 H -0.05 0.80 0.31 -0.55 8.37 8.88 2dhaA18 LEU 200 HA 0.01 0.14 0.91 -0.75 4.35 4.66 2dhaA18 LEU 200 HB2 -0.78 0.05 -0.21 -0.04 1.64 0.67 2dhaA18 LEU 200 HB3 -0.52 -0.06 0.04 -0.04 1.64 1.06 2dhaA18 LEU 200 HG -0.13 0.05 -0.27 -0.04 1.64 1.25 2dhaA18 LEU 200 HD13 -0.08 0.02 -0.10 -0.04 0.93 0.73 2dhaA18 LEU 200 HD23 -0.34 -0.02 -0.16 -0.04 0.89 0.33 2dhaA18 PHE 201 H 0.19 0.19 0.10 -0.55 8.34 8.27 2dhaA18 PHE 201 HA -0.12 0.14 0.98 -0.75 4.62 4.87 2dhaA18 PHE 201 HB2 -0.03 -0.06 0.11 -0.04 3.15 3.13 2dhaA18 PHE 201 HB3 -0.04 0.15 -0.04 -0.04 3.06 3.09 2dhaA18 PHE 201 HD2 -0.03 0.08 -0.08 -0.04 7.28 7.20 2dhaA18 PHE 201 HE2 -0.02 0.04 -0.14 -0.04 7.38 7.23 2dhaA18 PHE 201 HZ -0.01 -0.02 -0.89 -0.04 7.32 6.36 2dhaA18 VAL 202 H -0.16 0.37 0.16 -0.55 8.24 8.06 2dhaA18 VAL 202 HA -0.10 0.04 0.52 -0.75 4.13 3.84 2dhaA18 VAL 202 HB -0.40 0.05 -0.09 -0.04 2.12 1.64 2dhaA18 VAL 202 HG13 -0.55 0.01 -0.16 -0.04 0.97 0.22 2dhaA18 VAL 202 HG23 -0.34 -0.03 -0.23 -0.04 0.95 0.31 2dhaA18 THR 203 H -0.05 0.22 0.18 -0.55 8.28 8.08 2dhaA18 THR 203 HA 0.08 0.00 1.01 -0.75 4.39 4.72 2dhaA18 THR 203 HB 0.10 -0.04 -0.07 -0.04 4.32 4.27 2dhaA18 THR 203 HG23 0.10 -0.00 -0.19 -0.04 1.22 1.09 2dhaA18 TYR 204 H 0.35 0.60 0.34 -0.55 8.29 9.03 2dhaA18 TYR 204 HA 0.15 0.18 0.33 -0.75 4.56 4.46 2dhaA18 TYR 204 HB2 0.05 -0.23 0.26 -0.04 3.06 3.09 2dhaA18 TYR 204 HB3 0.06 -0.01 0.12 -0.04 2.98 3.11 2dhaA18 TYR 204 HD2 0.07 0.03 -0.03 -0.04 7.15 7.19 2dhaA18 TYR 204 HE2 0.07 0.05 -0.03 -0.04 6.85 6.89 2dhaA18 PRO 205 HA 0.07 0.10 0.45 -0.51 4.44 4.56 2dhaA18 PRO 205 HB2 0.07 0.01 0.16 -0.04 2.28 2.47 2dhaA18 PRO 205 HB3 0.06 0.03 0.24 -0.04 2.02 2.31 2dhaA18 PRO 205 HG2 0.13 -0.03 0.02 -0.04 2.03 2.12 2dhaA18 PRO 205 HG3 0.08 0.25 0.16 -0.04 2.03 2.48 2dhaA18 PRO 205 HD2 0.36 0.02 0.21 -0.04 3.68 4.23 2dhaA18 PRO 205 HD3 0.07 0.27 0.05 -0.04 3.65 4.00 2dhaA18 ASP 206 H 0.17 -0.19 -0.81 -0.55 8.40 7.02 2dhaA18 ASP 206 HA 0.05 0.24 0.90 -0.75 4.63 5.07 2dhaA18 ASP 206 HB2 0.05 -0.06 -0.07 -0.04 2.71 2.58 2dhaA18 ASP 206 HB3 0.03 0.03 0.01 -0.04 2.70 2.72 2dhaA18 GLY 207 H 0.13 -0.17 -0.10 -0.55 8.43 7.75 2dhaA18 GLY 207 HA2 0.08 0.07 0.20 -0.51 4.01 3.84 2dhaA18 GLY 207 HA3 0.05 0.23 0.91 -0.51 4.01 4.68 2dhaA18 ARG 208 H 0.18 -0.03 0.16 -0.55 8.46 8.21 2dhaA18 ARG 208 HA -0.00 0.32 0.97 -0.75 4.34 4.88 2dhaA18 ARG 208 HB2 -0.15 -0.06 -0.03 -0.04 1.90 1.62 2dhaA18 ARG 208 HB3 -0.11 -0.06 -0.01 -0.04 1.80 1.57 2dhaA18 ARG 208 HG2 -0.20 0.07 -0.04 -0.04 1.67 1.46 2dhaA18 ARG 208 HG3 -0.17 0.06 0.06 -0.04 1.67 1.58 2dhaA18 ARG 208 HD2 -0.67 -0.01 -0.04 -0.04 3.22 2.46 2dhaA18 ARG 208 HD3 -0.27 0.02 -0.02 -0.04 3.22 2.92 2dhaA18 PRO 209 HA 0.16 0.15 0.53 -0.51 4.44 4.76 2dhaA18 PRO 209 HB2 0.15 0.04 0.18 -0.04 2.28 2.61 2dhaA18 PRO 209 HB3 0.43 0.12 0.15 -0.04 2.02 2.68 2dhaA18 PRO 209 HG2 -0.27 0.02 0.17 -0.04 2.03 1.91 2dhaA18 PRO 209 HG3 -1.19 0.05 0.13 -0.04 2.03 0.98 2dhaA18 PRO 209 HD2 -0.18 0.08 0.22 -0.04 3.68 3.75 2dhaA18 PRO 209 HD3 -0.05 0.21 0.21 -0.04 3.65 3.97 2dhaA18 THR 210 H 0.12 0.37 0.44 -0.55 8.28 8.66 2dhaA18 THR 210 HA 0.34 0.06 0.34 -0.75 4.39 4.38 2dhaA18 THR 210 HB -0.37 -0.01 0.08 -0.04 4.32 3.98 2dhaA18 THR 210 HG23 -0.16 -0.02 -0.07 -0.04 1.22 0.93 2dhaA18 GLY 211 H 0.08 0.03 -0.79 -0.55 8.43 7.20 2dhaA18 GLY 211 HA2 0.09 0.20 0.29 -0.51 4.01 4.07 2dhaA18 GLY 211 HA3 0.07 0.05 0.51 -0.51 4.01 4.13 2dhaA18 ASP 212 H -0.10 0.32 -0.76 -0.55 8.40 7.31 2dhaA18 ASP 212 HA -0.13 0.16 0.70 -0.75 4.63 4.61 2dhaA18 ASP 212 HB2 -0.41 0.01 0.10 -0.04 2.71 2.36 2dhaA18 ASP 212 HB3 -0.13 -0.03 0.12 -0.04 2.70 2.63 2dhaA18 ALA 213 H -0.44 0.64 0.43 -0.55 8.40 8.48 2dhaA18 ALA 213 HA -0.53 -0.07 0.62 -0.75 4.34 3.61 2dhaA18 ALA 213 HB3 -0.48 0.05 -0.05 -0.04 1.41 0.89 2dhaA18 PHE 214 H -0.34 0.73 0.39 -0.55 8.34 8.57 2dhaA18 PHE 214 HA -0.03 0.37 0.98 -0.75 4.62 5.19 2dhaA18 PHE 214 HB2 -0.40 -0.04 0.02 -0.04 3.15 2.69 2dhaA18 PHE 214 HB3 0.04 -0.01 -0.02 -0.04 3.06 3.03 2dhaA18 PHE 214 HD2 -0.14 0.05 -0.12 -0.04 7.28 7.03 2dhaA18 PHE 214 HE2 -0.07 -0.02 -0.12 -0.04 7.38 7.14 2dhaA18 PHE 214 HZ -0.05 0.01 -0.08 -0.04 7.32 7.16 2dhaA18 VAL 215 H 0.23 0.30 0.33 -0.55 8.24 8.55 2dhaA18 VAL 215 HA 0.07 0.26 1.10 -0.75 4.13 4.80 2dhaA18 VAL 215 HB -0.11 -0.05 -0.02 -0.04 2.12 1.90 2dhaA18 VAL 215 HG13 -0.44 0.06 0.02 -0.04 0.97 0.57 2dhaA18 VAL 215 HG23 0.01 -0.03 -0.21 -0.04 0.95 0.68 2dhaA18 LEU 216 H -0.25 0.51 0.34 -0.55 8.37 8.42 2dhaA18 LEU 216 HA -0.16 0.27 1.00 -0.75 4.35 4.71 2dhaA18 LEU 216 HB2 -0.30 0.06 0.24 -0.04 1.64 1.60 2dhaA18 LEU 216 HB3 -0.27 -0.05 0.00 -0.04 1.64 1.27 2dhaA18 LEU 216 HG -1.22 -0.07 -0.29 -0.04 1.64 0.01 2dhaA18 LEU 216 HD13 -0.65 0.07 0.02 -0.04 0.93 0.33 2dhaA18 LEU 216 HD23 -0.52 0.04 -0.13 -0.04 0.89 0.25 2dhaA18 PHE 217 H 0.04 0.46 0.29 -0.55 8.34 8.58 2dhaA18 PHE 217 HA -0.02 0.18 1.03 -0.75 4.62 5.05 2dhaA18 PHE 217 HB2 -0.01 -0.02 0.06 -0.04 3.15 3.14 2dhaA18 PHE 217 HB3 0.08 -0.04 0.05 -0.04 3.06 3.10 2dhaA18 PHE 217 HD2 -0.04 0.10 -0.23 -0.04 7.28 7.06 2dhaA18 PHE 217 HE2 -0.24 0.04 -0.23 -0.04 7.38 6.92 2dhaA18 PHE 217 HZ -1.36 0.01 -0.16 -0.04 7.32 5.76 2dhaA18 ALA 218 H 0.21 0.26 0.18 -0.55 8.40 8.50 2dhaA18 ALA 218 HA 0.07 0.11 0.43 -0.75 4.34 4.18 2dhaA18 ALA 218 HB3 0.19 0.01 0.10 -0.04 1.41 1.68 2dhaA18 CYS 219 H 0.24 0.09 -0.07 -0.55 8.50 8.22 2dhaA18 CYS 219 HA 0.03 0.29 0.57 -0.75 4.58 4.72 2dhaA18 CYS 219 HB2 -0.06 -0.03 -0.06 -0.04 2.97 2.78 2dhaA18 CYS 219 HB3 -0.05 -0.18 0.12 -0.04 2.97 2.82 2dhaA18 GLU 220 H -0.02 0.26 0.12 -0.55 8.60 8.41 2dhaA18 GLU 220 HA -0.05 0.07 0.39 -0.75 4.29 3.95 2dhaA18 GLU 220 HB2 -0.03 0.06 0.14 -0.04 2.09 2.22 2dhaA18 GLU 220 HB3 -0.05 0.04 0.04 -0.04 1.99 1.98 2dhaA18 GLU 220 HG2 -0.03 0.07 0.01 -0.04 2.34 2.34 2dhaA18 GLU 220 HG3 -0.05 -0.03 -0.03 -0.04 2.34 2.19 2dhaA18 GLU 221 H -0.10 0.09 -0.17 -0.55 8.60 7.87 2dhaA18 GLU 221 HA -0.10 0.07 0.31 -0.75 4.29 3.81 2dhaA18 GLU 221 HB2 -0.18 -0.00 0.08 -0.04 2.09 1.95 2dhaA18 GLU 221 HB3 -0.45 -0.02 -0.00 -0.04 1.99 1.48 2dhaA18 GLU 221 HG2 -0.26 0.08 -0.14 -0.04 2.34 1.97 2dhaA18 GLU 221 HG3 -0.13 -0.00 0.04 -0.04 2.34 2.22 2dhaA18 TYR 222 H -0.15 0.10 -0.41 -0.55 8.29 7.27 2dhaA18 TYR 222 HA -0.01 0.17 0.53 -0.75 4.56 4.49 2dhaA18 TYR 222 HB2 0.09 -0.05 0.13 -0.04 3.06 3.19 2dhaA18 TYR 222 HB3 0.15 0.05 -0.02 -0.04 2.98 3.12 2dhaA18 TYR 222 HD2 0.09 -0.03 0.11 -0.04 7.15 7.28 2dhaA18 TYR 222 HE2 0.04 0.03 0.02 -0.04 6.85 6.89 2dhaA18 ALA 223 H -0.15 0.25 -0.00 -0.55 8.40 7.95 2dhaA18 ALA 223 HA -1.17 0.03 0.26 -0.75 4.34 2.71 2dhaA18 ALA 223 HB3 -0.26 -0.00 0.03 -0.04 1.41 1.13 2dhaA18 GLN 224 H -0.12 0.68 -0.16 -0.55 8.47 8.32 2dhaA18 GLN 224 HA -0.07 -0.02 0.34 -0.75 4.36 3.86 2dhaA18 GLN 224 HB2 -0.05 0.12 0.08 -0.04 2.15 2.26 2dhaA18 GLN 224 HB3 -0.03 0.00 -0.02 -0.04 2.02 1.93 2dhaA18 GLN 224 HG2 -0.05 -0.06 0.00 -0.04 2.40 2.25 2dhaA18 GLN 224 HG3 -0.06 0.08 -0.15 -0.04 2.39 2.22 2dhaA18 GLN 224 HE21 -0.02 -0.01 -0.02 -0.04 6.97 6.88 2dhaA18 GLN 224 HE22 -0.02 0.01 -0.02 -0.04 7.69 7.61 2dhaA18 ASN 225 H -0.02 0.36 -0.10 -0.55 8.53 8.22 2dhaA18 ASN 225 HA 0.02 -0.02 0.34 -0.75 4.76 4.35 2dhaA18 ASN 225 HB2 0.09 0.16 0.17 -0.04 2.88 3.26 2dhaA18 ASN 225 HB3 0.10 -0.03 -0.03 -0.04 2.79 2.79 2dhaA18 ASN 225 HD21 0.16 0.09 0.04 -0.04 7.03 7.28 2dhaA18 ASN 225 HD22 0.08 -0.06 0.04 -0.04 7.74 7.75 2dhaA18 ALA 226 H -0.08 0.41 -0.68 -0.55 8.40 7.50 2dhaA18 ALA 226 HA 0.25 0.03 0.44 -0.75 4.34 4.30 2dhaA18 ALA 226 HB3 -0.21 -0.01 0.01 -0.04 1.41 1.16 2dhaA18 LEU 227 H -0.04 0.58 0.07 -0.55 8.37 8.43 2dhaA18 LEU 227 HA 0.03 -0.05 0.31 -0.75 4.35 3.89 2dhaA18 LEU 227 HB2 -0.01 0.12 0.08 -0.04 1.64 1.79 2dhaA18 LEU 227 HB3 -0.03 -0.06 0.05 -0.04 1.64 1.56 2dhaA18 LEU 227 HG -0.08 0.28 0.03 -0.04 1.64 1.83 2dhaA18 LEU 227 HD13 -0.04 -0.03 -0.02 -0.04 0.93 0.80 2dhaA18 LEU 227 HD23 -0.04 -0.05 -0.12 -0.04 0.89 0.65 2dhaA18 ARG 228 H 0.04 0.34 -0.58 -0.55 8.46 7.71 2dhaA18 ARG 228 HA 0.05 0.00 0.35 -0.75 4.34 3.99 2dhaA18 ARG 228 HB2 0.03 0.36 0.09 -0.04 1.90 2.33 2dhaA18 ARG 228 HB3 0.02 -0.04 0.04 -0.04 1.80 1.77 2dhaA18 ARG 228 HG2 0.02 -0.05 0.02 -0.04 1.67 1.62 2dhaA18 ARG 228 HG3 0.02 0.00 -0.02 -0.04 1.67 1.62 2dhaA18 ARG 228 HD2 0.01 -0.08 -0.03 -0.04 3.22 3.09 2dhaA18 ARG 228 HD3 0.02 0.09 0.08 -0.04 3.22 3.37 2dhaA18 LYS 229 H 0.12 0.57 -0.53 -0.55 8.42 8.03 2dhaA18 LYS 229 HA 0.04 0.07 0.46 -0.75 4.32 4.13 2dhaA18 LYS 229 HB2 0.27 0.28 0.09 -0.04 1.87 2.47 2dhaA18 LYS 229 HB3 0.18 -0.14 0.06 -0.04 1.79 1.85 2dhaA18 LYS 229 HG2 -0.17 -0.05 0.03 -0.04 1.46 1.23 2dhaA18 LYS 229 HG3 -0.01 0.02 -0.00 -0.04 1.46 1.43 2dhaA18 LYS 229 HD2 0.12 -0.01 0.03 -0.04 1.69 1.79 2dhaA18 LYS 229 HD3 -0.34 -0.07 -0.04 -0.04 1.68 1.19 2dhaA18 LYS 229 HE2 -0.33 -0.04 0.03 -0.04 2.99 2.61 2dhaA18 LYS 229 HE3 -0.39 0.03 0.07 -0.04 2.99 2.66 2dhaA18 HIS 230 H 0.15 0.49 -0.53 -0.55 8.41 7.98 2dhaA18 HIS 230 HA -0.04 -0.18 0.36 -0.75 4.63 4.02 2dhaA18 HIS 230 HB2 -0.05 0.10 0.21 -0.04 3.26 3.48 2dhaA18 HIS 230 HB3 -0.00 0.01 0.08 -0.04 3.20 3.25 2dhaA18 HIS 230 HD2 0.02 -0.01 -0.03 -0.04 6.97 6.90 2dhaA18 HIS 230 HE1 0.03 -0.04 0.06 -0.04 7.75 7.76 2dhaA18 LYS 231 H -0.07 -0.03 0.43 -0.55 8.42 8.20 2dhaA18 LYS 231 HA -0.07 -0.04 0.25 -0.75 4.32 3.70 2dhaA18 LYS 231 HB2 -0.19 0.24 0.26 -0.04 1.87 2.13 2dhaA18 LYS 231 HB3 -0.11 -0.09 0.18 -0.04 1.79 1.73 2dhaA18 LYS 231 HG2 -2.13 -0.18 -0.42 -0.04 1.46 -1.30 2dhaA18 LYS 231 HG3 -0.59 -0.00 -0.12 -0.04 1.46 0.71 2dhaA18 LYS 231 HD2 -0.17 0.03 -0.04 -0.04 1.69 1.46 2dhaA18 LYS 231 HD3 -0.24 -0.05 -0.02 -0.04 1.68 1.32 2dhaA18 LYS 231 HE2 -0.03 -0.03 -0.02 -0.04 2.99 2.87 2dhaA18 LYS 231 HE3 -0.12 0.00 -0.02 -0.04 2.99 2.81 2dhaA18 ASP 232 H 0.08 0.15 0.11 -0.55 8.40 8.19 2dhaA18 ASP 232 HA 0.05 0.06 0.39 -0.75 4.63 4.38 2dhaA18 ASP 232 HB2 0.27 0.24 0.13 -0.04 2.71 3.31 2dhaA18 ASP 232 HB3 0.36 -0.12 -0.03 -0.04 2.70 2.87 2dhaA18 LEU 233 H 0.03 0.18 0.12 -0.55 8.37 8.14 2dhaA18 LEU 233 HA -0.12 0.33 0.79 -0.75 4.35 4.60 2dhaA18 LEU 233 HB2 -0.10 0.01 0.12 -0.04 1.64 1.63 2dhaA18 LEU 233 HB3 -0.18 -0.15 -0.04 -0.04 1.64 1.23 2dhaA18 LEU 233 HG -0.22 0.23 -0.33 -0.04 1.64 1.28 2dhaA18 LEU 233 HD13 -0.17 -0.01 -0.04 -0.04 0.93 0.67 2dhaA18 LEU 233 HD23 -1.35 -0.01 -0.23 -0.04 0.89 -0.74 2dhaA18 LEU 234 H -0.02 0.68 0.13 -0.55 8.37 8.61 2dhaA18 LEU 234 HA 0.04 0.15 1.00 -0.75 4.35 4.78 2dhaA18 LEU 234 HB2 0.15 0.02 -0.08 -0.04 1.64 1.69 2dhaA18 LEU 234 HB3 0.00 0.05 0.10 -0.04 1.64 1.76 2dhaA18 LEU 234 HG 0.10 0.02 0.01 -0.04 1.64 1.73 2dhaA18 LEU 234 HD13 0.03 0.01 -0.11 -0.04 0.93 0.83 2dhaA18 LEU 234 HD23 0.01 -0.01 -0.25 -0.04 0.89 0.60 2dhaA18 GLY 235 H -0.01 0.21 0.10 -0.55 8.43 8.18 2dhaA18 GLY 235 HA2 -0.02 0.03 0.30 -0.51 4.01 3.81 2dhaA18 GLY 235 HA3 -0.01 0.06 0.37 -0.51 4.01 3.92 2dhaA18 LYS 236 H -0.06 0.02 -0.34 -0.55 8.42 7.48 2dhaA18 LYS 236 HA -0.12 -0.01 0.20 -0.75 4.32 3.64 2dhaA18 LYS 236 HB2 -0.03 0.25 0.34 -0.04 1.87 2.40 2dhaA18 LYS 236 HB3 -0.04 -0.02 0.15 -0.04 1.79 1.84 2dhaA18 LYS 236 HG2 -0.04 -0.19 -0.47 -0.04 1.46 0.72 2dhaA18 LYS 236 HG3 -0.02 0.03 -0.15 -0.04 1.46 1.28 2dhaA18 LYS 236 HD2 -0.02 -0.00 -0.04 -0.04 1.69 1.58 2dhaA18 LYS 236 HD3 -0.03 0.02 -0.01 -0.04 1.68 1.62 2dhaA18 LYS 236 HE2 -0.08 -0.01 -0.02 -0.04 2.99 2.84 2dhaA18 LYS 236 HE3 -0.04 -0.02 -0.04 -0.04 2.99 2.84 2dhaA18 ARG 237 H -0.13 -0.05 -0.25 -0.55 8.46 7.47 2dhaA18 ARG 237 HA -0.03 0.07 0.63 -0.75 4.34 4.26 2dhaA18 ARG 237 HB2 -0.01 0.15 0.01 -0.04 1.90 2.00 2dhaA18 ARG 237 HB3 0.02 0.11 -0.02 -0.04 1.80 1.87 2dhaA18 ARG 237 HG2 -0.01 0.17 -0.61 -0.04 1.67 1.19 2dhaA18 ARG 237 HG3 0.02 -0.16 -0.03 -0.04 1.67 1.46 2dhaA18 ARG 237 HD2 0.05 -0.01 0.10 -0.04 3.22 3.31 2dhaA18 ARG 237 HD3 0.02 0.21 0.30 -0.04 3.22 3.72 2dhaA18 TYR 238 H 0.10 0.10 0.10 -0.55 8.29 8.04 2dhaA18 TYR 238 HA 0.00 0.38 0.61 -0.75 4.56 4.80 2dhaA18 TYR 238 HB2 0.01 -0.06 0.16 -0.04 3.06 3.12 2dhaA18 TYR 238 HB3 -0.01 0.04 -0.01 -0.04 2.98 2.96 2dhaA18 TYR 238 HD2 -0.01 0.14 0.04 -0.04 7.15 7.28 2dhaA18 TYR 238 HE2 -0.01 0.00 -0.01 -0.04 6.85 6.80 2dhaA18 ILE 239 H 0.08 0.74 0.16 -0.55 8.25 8.68 2dhaA18 ILE 239 HA 0.05 0.23 0.94 -0.75 4.18 4.65 2dhaA18 ILE 239 HB -0.02 -0.10 -0.04 -0.04 1.89 1.69 2dhaA18 ILE 239 HG12 -0.01 0.19 -0.35 -0.04 1.49 1.28 2dhaA18 ILE 239 HG13 -0.01 0.16 -0.33 -0.04 1.21 0.99 2dhaA18 ILE 239 HG23 -0.08 0.04 -0.21 -0.04 0.93 0.63 2dhaA18 ILE 239 HD13 -0.17 -0.05 -0.11 -0.04 0.88 0.51 2dhaA18 GLU 240 H 0.06 0.50 0.27 -0.55 8.60 8.89 2dhaA18 GLU 240 HA 0.01 -0.08 0.90 -0.75 4.29 4.37 2dhaA18 GLU 240 HB2 0.23 0.07 0.11 -0.04 2.09 2.45 2dhaA18 GLU 240 HB3 -0.17 -0.02 0.12 -0.04 1.99 1.89 2dhaA18 GLU 240 HG2 0.36 0.00 0.00 -0.04 2.34 2.66 2dhaA18 GLU 240 HG3 0.07 0.01 -0.02 -0.04 2.34 2.36 2dhaA18 LEU 241 H -0.43 0.22 0.24 -0.55 8.37 7.85 2dhaA18 LEU 241 HA -0.20 0.19 0.76 -0.75 4.35 4.36 2dhaA18 LEU 241 HB2 -0.04 0.02 0.04 -0.04 1.64 1.62 2dhaA18 LEU 241 HB3 -0.01 -0.04 -0.09 -0.04 1.64 1.45 2dhaA18 LEU 241 HG 0.09 -0.08 -0.74 -0.04 1.64 0.87 2dhaA18 LEU 241 HD13 0.31 -0.01 -0.31 -0.04 0.93 0.87 2dhaA18 LEU 241 HD23 0.23 -0.01 -0.12 -0.04 0.89 0.95 2dhaA18 PHE 242 H 0.00 0.37 0.13 -0.55 8.34 8.29 2dhaA18 PHE 242 HA -0.00 0.07 0.74 -0.75 4.62 4.67 2dhaA18 PHE 242 HB2 0.05 0.01 0.04 -0.04 3.15 3.21 2dhaA18 PHE 242 HB3 0.02 0.01 0.09 -0.04 3.06 3.13 2dhaA18 PHE 242 HD2 0.00 0.06 -0.03 -0.04 7.28 7.27 2dhaA18 PHE 242 HE2 0.03 -0.01 -0.06 -0.04 7.38 7.31 2dhaA18 PHE 242 HZ 0.13 0.01 -0.03 -0.04 7.32 7.39 2dhaA18 ARG 243 H 0.11 0.14 0.14 -0.55 8.46 8.30 2dhaA18 ARG 243 HA 0.06 0.02 0.48 -0.75 4.34 4.14 2dhaA18 ARG 243 HB2 0.05 -0.00 0.17 -0.04 1.90 2.08 2dhaA18 ARG 243 HB3 0.04 0.04 -0.00 -0.04 1.80 1.83 2dhaA18 ARG 243 HG2 -0.00 0.01 0.05 -0.04 1.67 1.69 2dhaA18 ARG 243 HG3 0.00 -0.00 0.05 -0.04 1.67 1.68 2dhaA18 ARG 243 HD2 0.00 -0.00 0.01 -0.04 3.22 3.19 2dhaA18 ARG 243 HD3 -0.01 -0.01 0.00 -0.04 3.22 3.16 2dhaA18 SER 244 H 0.08 0.46 0.46 -0.55 8.46 8.92 2dhaA18 SER 244 HA 0.07 0.15 0.83 -0.75 4.49 4.78 2dhaA18 SER 244 HB2 0.22 -0.00 -0.16 -0.04 3.95 3.97 2dhaA18 SER 244 HB3 0.12 -0.04 -0.44 -0.04 3.93 3.54 2dhaA18 THR 245 H -0.01 0.14 0.17 -0.55 8.28 8.03 2dhaA18 THR 245 HA 0.00 0.25 0.92 -0.75 4.39 4.80 2dhaA18 THR 245 HB -0.01 -0.04 0.16 -0.04 4.32 4.40 2dhaA18 THR 245 HG23 0.01 0.05 -0.26 -0.04 1.22 0.99 2dhaA18 ALA 246 H -0.01 0.25 0.17 -0.55 8.40 8.26 2dhaA18 ALA 246 HA -0.03 0.12 0.35 -0.75 4.34 4.02 2dhaA18 ALA 246 HB3 -0.01 0.06 0.11 -0.04 1.41 1.52 2dhaA18 ALA 247 H -0.02 0.10 -0.11 -0.55 8.40 7.82 2dhaA18 ALA 247 HA -0.03 0.10 0.34 -0.75 4.34 4.00 2dhaA18 ALA 247 HB3 -0.01 0.03 0.04 -0.04 1.41 1.42 2dhaA18 GLU 248 H -0.04 0.01 -0.27 -0.55 8.60 7.75 2dhaA18 GLU 248 HA -0.01 0.07 0.32 -0.75 4.29 3.92 2dhaA18 GLU 248 HB2 -0.01 -0.02 0.13 -0.04 2.09 2.15 2dhaA18 GLU 248 HB3 -0.05 -0.01 0.16 -0.04 1.99 2.05 2dhaA18 GLU 248 HG2 0.06 0.05 0.02 -0.04 2.34 2.43 2dhaA18 GLU 248 HG3 0.05 0.02 -0.15 -0.04 2.34 2.23 2dhaA18 VAL 249 H -0.22 0.56 -0.19 -0.55 8.24 7.84 2dhaA18 VAL 249 HA -0.66 0.03 0.31 -0.75 4.13 3.06 2dhaA18 VAL 249 HB -0.28 0.16 0.14 -0.04 2.12 2.11 2dhaA18 VAL 249 HG13 -0.61 -0.01 -0.20 -0.04 0.97 0.11 2dhaA18 VAL 249 HG23 -0.79 0.04 -0.11 -0.04 0.95 0.05 2dhaA18 GLN 250 H -0.11 0.48 -0.06 -0.55 8.47 8.23 2dhaA18 GLN 250 HA -0.04 -0.00 0.37 -0.75 4.36 3.94 2dhaA18 GLN 250 HB2 -0.02 0.12 0.06 -0.04 2.15 2.26 2dhaA18 GLN 250 HB3 -0.01 -0.04 0.04 -0.04 2.02 1.96 2dhaA18 GLN 250 HG2 -0.04 -0.06 0.02 -0.04 2.40 2.28 2dhaA18 GLN 250 HG3 -0.04 0.24 0.07 -0.04 2.39 2.61 2dhaA18 GLN 250 HE21 -0.01 -0.00 -0.17 -0.04 6.97 6.75 2dhaA18 GLN 250 HE22 -0.00 0.00 -0.09 -0.04 7.69 7.56 2dhaA18 GLN 251 H -0.02 0.45 -0.55 -0.55 8.47 7.80 2dhaA18 GLN 251 HA 0.02 -0.04 0.56 -0.75 4.36 4.14 2dhaA18 GLN 251 HB2 0.01 0.21 0.18 -0.04 2.15 2.51 2dhaA18 GLN 251 HB3 0.02 -0.03 0.06 -0.04 2.02 2.03 2dhaA18 GLN 251 HG2 0.01 -0.05 0.02 -0.04 2.40 2.33 2dhaA18 GLN 251 HG3 -0.00 0.00 -0.03 -0.04 2.39 2.32 2dhaA18 GLN 251 HE21 -0.00 -0.01 -0.08 -0.04 6.97 6.84 2dhaA18 GLN 251 HE22 -0.00 -0.04 -0.11 -0.04 7.69 7.50 2dhaA18 VAL 252 H 0.05 0.59 -0.01 -0.55 8.24 8.32 2dhaA18 VAL 252 HA 0.18 0.09 0.57 -0.75 4.13 4.21 2dhaA18 VAL 252 HB 0.36 0.07 0.10 -0.04 2.12 2.62 2dhaA18 VAL 252 HG13 0.13 -0.01 -0.05 -0.04 0.97 0.99 2dhaA18 VAL 252 HG23 0.21 -0.03 -0.11 -0.04 0.95 0.97 2dhaA18 LEU 253 H 0.07 0.38 -0.21 -0.55 8.37 8.06 2dhaA18 LEU 253 HA 0.05 0.11 0.58 -0.75 4.35 4.33 2dhaA18 LEU 253 HB2 0.02 0.09 0.11 -0.04 1.64 1.81 2dhaA18 LEU 253 HB3 0.02 -0.03 0.02 -0.04 1.64 1.61 2dhaA18 LEU 253 HG 0.04 0.25 -0.11 -0.04 1.64 1.78 2dhaA18 LEU 253 HD13 -0.04 -0.02 -0.12 -0.04 0.93 0.70 2dhaA18 LEU 253 HD23 0.06 -0.01 -0.13 -0.04 0.89 0.77 2dhaA18 ASN 254 H 0.05 0.43 -0.02 -0.55 8.53 8.44 2dhaA18 ASN 254 HA 0.04 0.03 0.40 -0.75 4.76 4.48 2dhaA18 ASN 254 HB2 0.02 0.02 -0.05 -0.04 2.88 2.83 2dhaA18 ASN 254 HB3 0.02 0.12 0.20 -0.04 2.79 3.09 2dhaA18 ASN 254 HD21 0.02 0.06 0.13 -0.04 7.03 7.20 2dhaA18 ASN 254 HD22 0.02 0.04 0.10 -0.04 7.74 7.86 2dhaA18 ARG 255 H 0.08 0.27 -0.34 -0.55 8.46 7.92 2dhaA18 ARG 255 HA -0.01 0.12 0.21 -0.75 4.34 3.90 2dhaA18 ARG 255 HB2 -0.03 0.04 -0.02 -0.04 1.90 1.84 2dhaA18 ARG 255 HB3 0.05 0.14 0.11 -0.04 1.80 2.06 2dhaA18 ARG 255 HG2 0.28 0.02 -0.03 -0.04 1.67 1.89 2dhaA18 ARG 255 HG3 0.06 0.04 -0.31 -0.04 1.67 1.42 2dhaA18 ARG 255 HD2 0.12 -0.01 0.01 -0.04 3.22 3.30 2dhaA18 ARG 255 HD3 0.32 -0.04 0.01 -0.04 3.22 3.47 2dhaA18 PHE 256 H 0.25 0.15 -0.56 -0.55 8.34 7.63 2dhaA18 PHE 256 HA -0.15 0.09 0.39 -0.75 4.62 4.19 2dhaA18 PHE 256 HB2 -0.09 0.11 0.11 -0.04 3.15 3.24 2dhaA18 PHE 256 HB3 -0.22 -0.07 -0.13 -0.04 3.06 2.60 2dhaA18 PHE 256 HD2 -0.35 0.07 0.00 -0.04 7.28 6.96 2dhaA18 PHE 256 HE2 -0.12 -0.01 0.02 -0.04 7.38 7.22 2dhaA18 PHE 256 HZ -0.06 0.01 0.02 -0.04 7.32 7.25 2dhaA18 SER 257 H 0.10 0.59 -0.09 -0.55 8.46 8.52 2dhaA18 SER 257 HA 0.05 -0.04 0.40 -0.75 4.49 4.15 2dhaA18 SER 257 HB2 0.04 0.02 0.12 -0.04 3.95 4.09 2dhaA18 SER 257 HB3 0.03 -0.07 0.05 -0.04 3.93 3.90 2dhaA18 SER 258 H 0.02 0.54 -0.50 -0.55 8.46 7.97 2dhaA18 SER 258 HA 0.01 0.04 0.81 -0.75 4.49 4.59 2dhaA18 SER 258 HB2 0.01 -0.08 0.00 -0.04 3.95 3.84 2dhaA18 SER 258 HB3 -0.00 0.13 0.09 -0.04 3.93 4.11 2dhaA18 ALA 259 H 0.01 0.24 -0.15 -0.55 8.40 7.96 2dhaA18 ALA 259 HA -0.04 0.29 0.90 -0.75 4.34 4.74 2dhaA18 ALA 259 HB3 -0.03 -0.00 0.12 -0.04 1.41 1.46 2dhaA18 SER 260 H 0.00 0.15 -0.10 -0.55 8.46 7.97 2dhaA18 SER 260 HA 0.01 0.20 0.92 -0.75 4.49 4.87 2dhaA18 SER 260 HB2 0.01 -0.01 0.13 -0.04 3.95 4.05 2dhaA18 SER 260 HB3 0.02 0.00 -0.06 -0.04 3.93 3.86 2dhaA18 GLY 261 H 0.01 0.27 0.17 -0.55 8.43 8.34 2dhaA18 GLY 261 HA2 0.00 0.07 0.08 -0.51 4.01 3.65 2dhaA18 GLY 261 HA3 -0.00 0.04 0.31 -0.51 4.01 3.84 2dhaA18 PRO 262 HA -0.00 0.06 0.36 -0.51 4.44 4.35 2dhaA18 PRO 262 HB2 -0.00 0.05 -0.07 -0.04 2.28 2.21 2dhaA18 PRO 262 HB3 -0.00 0.04 0.07 -0.04 2.02 2.09 2dhaA18 PRO 262 HG2 0.00 0.01 0.12 -0.04 2.03 2.12 2dhaA18 PRO 262 HG3 -0.00 0.03 0.09 -0.04 2.03 2.11 2dhaA18 PRO 262 HD2 0.00 0.11 0.32 -0.04 3.68 4.07 2dhaA18 PRO 262 HD3 -0.00 0.08 0.21 -0.04 3.65 3.90 2dhaA18 SER 263 H -0.00 0.21 0.16 -0.55 8.46 8.28 2dhaA18 SER 263 HA 0.00 0.15 0.91 -0.75 4.49 4.79 2dhaA18 SER 263 HB2 -0.00 0.20 0.03 -0.04 3.95 4.14 2dhaA18 SER 263 HB3 -0.00 -0.02 0.04 -0.04 3.93 3.91 2dhaA18 SER 264 H 0.00 0.16 0.12 -0.55 8.46 8.20 2dhaA18 SER 264 HA -0.00 0.07 0.39 -0.75 4.49 4.20 2dhaA18 SER 264 HB2 0.00 0.01 0.11 -0.04 3.95 4.03 2dhaA18 SER 264 HB3 0.00 -0.01 0.12 -0.04 3.93 4.00 2dhaA18 GLY 265 H 0.00 0.16 -0.11 -0.55 8.43 7.94 2dhaA18 GLY 265 HA2 -0.00 0.18 0.37 -0.51 4.01 4.05 2dhaA18 GLY 265 HA3 -0.00 0.07 0.14 -0.51 4.01 3.70