============================================================================= 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 -4.193 2.917 4.188 -99.200 -91.000 PHE 33 1.000 0.679 -15.475 -0.293 -99.200 -91.000 PHE 43 1.000 10.834 -1.051 1.638 -99.200 -91.000 PHE 44 1.000 8.145 2.113 2.818 -99.200 -91.000 HIS 47 0.900 16.157 9.617 7.365 -99.200 -91.000 PHE 59 1.000 0.721 -6.015 3.486 -99.200 -91.000 TYR 62 0.840 -6.146 -10.842 -8.180 -99.200 -91.000 PHE 72 1.000 -3.184 1.332 -2.345 -99.200 -91.000 PHE 75 1.000 5.344 6.330 3.897 -99.200 -91.000 TYR 80 0.840 8.751 11.272 8.730 -99.200 -91.000 HIS 88 0.900 11.020 2.825 -8.691 -99.200 -91.000 TYR 96 0.840 15.799 -6.753 -7.885 -99.200 -91.000 PHE 100 1.000 5.458 2.453 -9.296 -99.200 -91.000 PHE 114 1.000 -5.980 -5.794 -8.216 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dhaA19 GLY 143 HA2 0.00 -0.02 0.13 -0.51 4.01 3.61 2dhaA19 GLY 143 HA3 0.00 -0.05 0.13 -0.51 4.01 3.59 2dhaA19 SER 144 H 0.00 0.19 0.07 -0.55 8.46 8.18 2dhaA19 SER 144 HA 0.01 0.11 0.64 -0.75 4.49 4.48 2dhaA19 SER 144 HB2 0.00 -0.02 -0.06 -0.04 3.95 3.83 2dhaA19 SER 144 HB3 0.00 -0.10 -0.03 -0.04 3.93 3.77 2dhaA19 SER 145 H 0.01 0.24 0.03 -0.55 8.46 8.18 2dhaA19 SER 145 HA 0.00 0.20 0.80 -0.75 4.49 4.75 2dhaA19 SER 145 HB2 0.00 0.02 0.10 -0.04 3.95 4.03 2dhaA19 SER 145 HB3 0.00 -0.00 -0.16 -0.04 3.93 3.73 2dhaA19 GLY 146 H 0.00 0.07 -0.10 -0.55 8.43 7.85 2dhaA19 GLY 146 HA2 0.00 0.03 0.28 -0.51 4.01 3.82 2dhaA19 GLY 146 HA3 0.00 0.07 0.36 -0.51 4.01 3.94 2dhaA19 SER 147 H 0.01 0.18 0.15 -0.55 8.46 8.25 2dhaA19 SER 147 HA 0.01 0.11 0.92 -0.75 4.49 4.78 2dhaA19 SER 147 HB2 0.01 -0.00 0.11 -0.04 3.95 4.02 2dhaA19 SER 147 HB3 0.01 0.05 -0.04 -0.04 3.93 3.91 2dhaA19 SER 148 H 0.01 0.07 0.07 -0.55 8.46 8.05 2dhaA19 SER 148 HA 0.01 0.23 0.94 -0.75 4.49 4.91 2dhaA19 SER 148 HB2 0.01 -0.07 0.09 -0.04 3.95 3.93 2dhaA19 SER 148 HB3 0.01 0.01 -0.02 -0.04 3.93 3.89 2dhaA19 GLY 149 H 0.01 0.01 0.02 -0.55 8.43 7.93 2dhaA19 GLY 149 HA2 0.01 0.19 0.60 -0.51 4.01 4.29 2dhaA19 GLY 149 HA3 0.01 -0.00 0.39 -0.51 4.01 3.89 2dhaA19 GLY 150 H 0.01 0.18 0.18 -0.55 8.43 8.25 2dhaA19 GLY 150 HA2 0.01 0.21 0.98 -0.51 4.01 4.71 2dhaA19 GLY 150 HA3 0.01 0.06 0.33 -0.51 4.01 3.90 2dhaA19 GLY 151 H 0.01 0.27 0.22 -0.55 8.43 8.39 2dhaA19 GLY 151 HA2 0.02 0.13 0.37 -0.51 4.01 4.01 2dhaA19 GLY 151 HA3 0.01 0.10 0.51 -0.51 4.01 4.13 2dhaA19 THR 152 H 0.01 0.25 0.19 -0.55 8.28 8.18 2dhaA19 THR 152 HA 0.01 0.16 0.67 -0.75 4.39 4.48 2dhaA19 THR 152 HB 0.00 0.04 0.01 -0.04 4.32 4.33 2dhaA19 THR 152 HG23 -0.00 0.00 0.03 -0.04 1.22 1.21 2dhaA19 SER 153 H 0.01 0.12 -0.05 -0.55 8.46 7.99 2dhaA19 SER 153 HA 0.01 0.07 0.27 -0.75 4.49 4.09 2dhaA19 SER 153 HB2 0.01 0.00 -0.07 -0.04 3.95 3.85 2dhaA19 SER 153 HB3 0.01 0.11 0.01 -0.04 3.93 4.01 2dhaA19 ASN 154 H 0.01 0.04 -1.06 -0.55 8.53 6.98 2dhaA19 ASN 154 HA 0.02 0.12 0.49 -0.75 4.76 4.63 2dhaA19 ASN 154 HB2 0.01 0.02 0.03 -0.04 2.88 2.90 2dhaA19 ASN 154 HB3 0.01 0.10 0.11 -0.04 2.79 2.98 2dhaA19 ASN 154 HD21 0.01 -0.00 0.00 -0.04 7.03 7.00 2dhaA19 ASN 154 HD22 0.01 0.00 -0.05 -0.04 7.74 7.67 2dhaA19 GLU 155 H 0.02 0.17 0.12 -0.55 8.60 8.36 2dhaA19 GLU 155 HA 0.03 0.07 0.48 -0.75 4.29 4.13 2dhaA19 GLU 155 HB2 0.03 -0.00 0.15 -0.04 2.09 2.22 2dhaA19 GLU 155 HB3 0.02 -0.00 0.20 -0.04 1.99 2.16 2dhaA19 GLU 155 HG2 0.03 -0.01 0.00 -0.04 2.34 2.32 2dhaA19 GLU 155 HG3 0.04 0.02 -0.23 -0.04 2.34 2.13 2dhaA19 VAL 156 H 0.01 0.61 -0.15 -0.55 8.24 8.16 2dhaA19 VAL 156 HA 0.01 0.06 0.34 -0.75 4.13 3.79 2dhaA19 VAL 156 HB -0.00 -0.01 -0.11 -0.04 2.12 1.95 2dhaA19 VAL 156 HG13 -0.02 0.00 -0.22 -0.04 0.97 0.70 2dhaA19 VAL 156 HG23 -0.06 -0.03 -0.15 -0.04 0.95 0.66 2dhaA19 ALA 157 H 0.03 0.33 -0.39 -0.55 8.40 7.83 2dhaA19 ALA 157 HA 0.03 0.03 0.30 -0.75 4.34 3.95 2dhaA19 ALA 157 HB3 0.02 0.05 0.16 -0.04 1.41 1.60 2dhaA19 GLN 158 H 0.05 0.27 -0.16 -0.55 8.47 8.08 2dhaA19 GLN 158 HA 0.02 0.01 0.36 -0.75 4.36 4.00 2dhaA19 GLN 158 HB2 0.03 0.01 -0.02 -0.04 2.15 2.13 2dhaA19 GLN 158 HB3 0.03 -0.01 0.10 -0.04 2.02 2.10 2dhaA19 GLN 158 HG2 0.07 0.12 0.03 -0.04 2.40 2.58 2dhaA19 GLN 158 HG3 0.09 0.04 0.10 -0.04 2.39 2.58 2dhaA19 GLN 158 HE21 0.04 0.25 0.16 -0.04 6.97 7.37 2dhaA19 GLN 158 HE22 0.03 -0.09 0.03 -0.04 7.69 7.62 2dhaA19 PHE 159 H 0.17 0.27 -0.13 -0.55 8.34 8.11 2dhaA19 PHE 159 HA -0.02 0.02 0.31 -0.75 4.62 4.18 2dhaA19 PHE 159 HB2 -0.00 0.07 0.09 -0.04 3.15 3.26 2dhaA19 PHE 159 HB3 -0.02 0.10 0.09 -0.04 3.06 3.19 2dhaA19 PHE 159 HD2 -0.04 0.12 -0.39 -0.04 7.28 6.93 2dhaA19 PHE 159 HE2 -0.07 -0.03 -0.41 -0.04 7.38 6.83 2dhaA19 PHE 159 HZ 0.03 -0.09 -0.51 -0.04 7.32 6.71 2dhaA19 LEU 160 H 0.17 0.64 -0.45 -0.55 8.37 8.18 2dhaA19 LEU 160 HA 0.05 0.02 0.66 -0.75 4.35 4.33 2dhaA19 LEU 160 HB2 0.06 0.17 0.02 -0.04 1.64 1.85 2dhaA19 LEU 160 HB3 0.04 -0.10 0.02 -0.04 1.64 1.56 2dhaA19 LEU 160 HG 0.19 0.03 -0.14 -0.04 1.64 1.68 2dhaA19 LEU 160 HD13 -0.00 -0.03 -0.10 -0.04 0.93 0.75 2dhaA19 LEU 160 HD23 0.09 -0.01 -0.02 -0.04 0.89 0.91 2dhaA19 SER 161 H 0.03 0.50 0.11 -0.55 8.46 8.54 2dhaA19 SER 161 HA -0.00 -0.05 0.35 -0.75 4.49 4.03 2dhaA19 SER 161 HB2 0.01 -0.01 -0.03 -0.04 3.95 3.88 2dhaA19 SER 161 HB3 -0.01 0.02 0.08 -0.04 3.93 3.98 2dhaA19 LYS 162 H -0.07 0.30 -0.65 -0.55 8.42 7.45 2dhaA19 LYS 162 HA -0.05 -0.05 0.44 -0.75 4.32 3.90 2dhaA19 LYS 162 HB2 -0.17 0.02 0.03 -0.04 1.87 1.71 2dhaA19 LYS 162 HB3 -0.11 -0.04 -0.06 -0.04 1.79 1.55 2dhaA19 LYS 162 HG2 -0.11 0.23 -0.08 -0.04 1.46 1.45 2dhaA19 LYS 162 HG3 -0.21 -0.03 -0.05 -0.04 1.46 1.13 2dhaA19 LYS 162 HD2 -0.06 -0.02 -0.11 -0.04 1.69 1.46 2dhaA19 LYS 162 HD3 -0.06 -0.04 -0.14 -0.04 1.68 1.40 2dhaA19 LYS 162 HE2 -0.10 0.02 -0.13 -0.04 2.99 2.73 2dhaA19 LYS 162 HE3 -0.08 0.02 -0.09 -0.04 2.99 2.80 2dhaA19 GLU 163 H -0.03 0.10 0.22 -0.55 8.60 8.35 2dhaA19 GLU 163 HA -0.03 0.14 0.79 -0.75 4.29 4.44 2dhaA19 GLU 163 HB2 -0.02 -0.01 0.12 -0.04 2.09 2.14 2dhaA19 GLU 163 HB3 -0.02 -0.08 0.10 -0.04 1.99 1.96 2dhaA19 GLU 163 HG2 -0.02 0.24 -0.01 -0.04 2.34 2.51 2dhaA19 GLU 163 HG3 -0.01 -0.05 0.04 -0.04 2.34 2.28 2dhaA19 ASN 164 H -0.02 0.11 0.21 -0.55 8.53 8.28 2dhaA19 ASN 164 HA -0.01 -0.03 0.41 -0.75 4.76 4.38 2dhaA19 ASN 164 HB2 -0.01 0.25 0.10 -0.04 2.88 3.18 2dhaA19 ASN 164 HB3 -0.00 -0.03 0.27 -0.04 2.79 2.99 2dhaA19 ASN 164 HD21 -0.01 0.08 -0.13 -0.04 7.03 6.93 2dhaA19 ASN 164 HD22 -0.01 -0.01 -0.04 -0.04 7.74 7.64 2dhaA19 GLN 165 H -0.02 0.02 -0.03 -0.55 8.47 7.90 2dhaA19 GLN 165 HA 0.01 0.52 0.99 -0.75 4.36 5.13 2dhaA19 GLN 165 HB2 -0.08 0.03 -0.11 -0.04 2.15 1.95 2dhaA19 GLN 165 HB3 -0.07 -0.15 0.07 -0.04 2.02 1.82 2dhaA19 GLN 165 HG2 -0.05 0.14 -0.83 -0.04 2.40 1.62 2dhaA19 GLN 165 HG3 -0.11 -0.02 -0.27 -0.04 2.39 1.95 2dhaA19 GLN 165 HE21 -0.01 0.32 -0.10 -0.04 6.97 7.14 2dhaA19 GLN 165 HE22 -0.00 -0.22 0.00 -0.04 7.69 7.43 2dhaA19 VAL 166 H 0.06 0.48 0.20 -0.55 8.24 8.43 2dhaA19 VAL 166 HA 0.04 0.15 0.99 -0.75 4.13 4.55 2dhaA19 VAL 166 HB 0.13 -0.08 -0.03 -0.04 2.12 2.09 2dhaA19 VAL 166 HG13 0.02 0.01 -0.11 -0.04 0.97 0.84 2dhaA19 VAL 166 HG23 0.02 0.01 -0.32 -0.04 0.95 0.62 2dhaA19 ILE 167 H 0.05 0.11 0.13 -0.55 8.25 7.99 2dhaA19 ILE 167 HA 0.13 0.43 0.71 -0.75 4.18 4.70 2dhaA19 ILE 167 HB 0.05 -0.08 -0.33 -0.04 1.89 1.49 2dhaA19 ILE 167 HG12 0.03 0.13 -0.12 -0.04 1.49 1.49 2dhaA19 ILE 167 HG13 0.00 -0.06 -0.05 -0.04 1.21 1.07 2dhaA19 ILE 167 HG23 0.15 0.01 -0.24 -0.04 0.93 0.81 2dhaA19 ILE 167 HD13 0.07 -0.02 -0.23 -0.04 0.88 0.66 2dhaA19 VAL 168 H 0.25 0.36 0.32 -0.55 8.24 8.62 2dhaA19 VAL 168 HA 0.16 0.06 0.97 -0.75 4.13 4.57 2dhaA19 VAL 168 HB 0.28 -0.03 0.03 -0.04 2.12 2.36 2dhaA19 VAL 168 HG13 0.10 0.02 -0.29 -0.04 0.97 0.76 2dhaA19 VAL 168 HG23 0.04 0.03 -0.24 -0.04 0.95 0.74 2dhaA19 ARG 169 H 0.21 0.61 0.14 -0.55 8.46 8.86 2dhaA19 ARG 169 HA 0.18 0.23 0.83 -0.75 4.34 4.82 2dhaA19 ARG 169 HB2 0.37 -0.11 -0.02 -0.04 1.90 2.11 2dhaA19 ARG 169 HB3 0.28 0.17 0.15 -0.04 1.80 2.36 2dhaA19 ARG 169 HG2 0.19 -0.06 -0.26 -0.04 1.67 1.51 2dhaA19 ARG 169 HG3 0.03 0.05 -0.06 -0.04 1.67 1.65 2dhaA19 ARG 169 HD2 0.12 0.00 -0.07 -0.04 3.22 3.22 2dhaA19 ARG 169 HD3 0.22 -0.04 -0.06 -0.04 3.22 3.30 2dhaA19 MET 170 H -0.12 0.51 0.16 -0.55 8.47 8.47 2dhaA19 MET 170 HA 0.03 0.17 0.74 -0.75 4.52 4.71 2dhaA19 MET 170 HB2 -0.12 -0.07 -0.05 -0.04 2.15 1.86 2dhaA19 MET 170 HB3 -0.06 0.07 -0.13 -0.04 2.03 1.87 2dhaA19 MET 170 HG2 0.13 0.09 -0.15 -0.04 2.63 2.67 2dhaA19 MET 170 HG3 0.08 -0.05 -0.31 -0.04 2.56 2.24 2dhaA19 MET 170 HE3 -0.27 0.02 -0.16 -0.04 2.10 1.65 2dhaA19 ARG 171 H 0.07 0.34 0.05 -0.55 8.46 8.37 2dhaA19 ARG 171 HA 0.01 0.15 0.86 -0.75 4.34 4.60 2dhaA19 ARG 171 HB2 0.12 0.03 -0.11 -0.04 1.90 1.90 2dhaA19 ARG 171 HB3 0.36 -0.01 -0.04 -0.04 1.80 2.06 2dhaA19 ARG 171 HG2 0.18 -0.02 -0.26 -0.04 1.67 1.53 2dhaA19 ARG 171 HG3 0.09 -0.04 -0.09 -0.04 1.67 1.60 2dhaA19 ARG 171 HD2 0.11 -0.01 -0.07 -0.04 3.22 3.21 2dhaA19 ARG 171 HD3 0.10 0.01 -0.06 -0.04 3.22 3.23 2dhaA19 GLY 172 H 0.04 0.16 -0.04 -0.55 8.43 8.05 2dhaA19 GLY 172 HA2 0.06 0.02 0.27 -0.51 4.01 3.85 2dhaA19 GLY 172 HA3 0.07 0.15 0.73 -0.51 4.01 4.45 2dhaA19 LEU 173 H 0.02 0.30 -0.04 -0.55 8.37 8.11 2dhaA19 LEU 173 HA 0.00 0.11 0.47 -0.75 4.35 4.18 2dhaA19 LEU 173 HB2 0.05 0.30 0.07 -0.04 1.64 2.01 2dhaA19 LEU 173 HB3 0.12 0.04 -0.11 -0.04 1.64 1.64 2dhaA19 LEU 173 HG -0.06 -0.05 -0.30 -0.04 1.64 1.18 2dhaA19 LEU 173 HD13 -0.14 0.00 -0.21 -0.04 0.93 0.54 2dhaA19 LEU 173 HD23 -0.11 -0.01 -0.15 -0.04 0.89 0.58 2dhaA19 PRO 174 HA 0.08 0.06 0.34 -0.51 4.44 4.41 2dhaA19 PRO 174 HB2 0.03 -0.20 0.04 -0.04 2.28 2.10 2dhaA19 PRO 174 HB3 0.04 0.07 0.10 -0.04 2.02 2.19 2dhaA19 PRO 174 HG2 0.01 0.07 0.05 -0.04 2.03 2.11 2dhaA19 PRO 174 HG3 0.03 0.12 0.06 -0.04 2.03 2.19 2dhaA19 PRO 174 HD2 0.01 0.00 0.15 -0.04 3.68 3.80 2dhaA19 PRO 174 HD3 0.01 0.40 0.24 -0.04 3.65 4.26 2dhaA19 PHE 175 H 0.20 0.17 0.18 -0.55 8.34 8.33 2dhaA19 PHE 175 HA -0.00 0.12 0.39 -0.75 4.62 4.38 2dhaA19 PHE 175 HB2 0.01 0.04 0.17 -0.04 3.15 3.32 2dhaA19 PHE 175 HB3 -0.00 -0.03 0.08 -0.04 3.06 3.06 2dhaA19 PHE 175 HD2 -0.01 0.00 0.08 -0.04 7.28 7.31 2dhaA19 PHE 175 HE2 -0.01 -0.01 0.02 -0.04 7.38 7.34 2dhaA19 PHE 175 HZ -0.01 0.02 0.03 -0.04 7.32 7.32 2dhaA19 THR 176 H 0.02 -0.01 -0.49 -0.55 8.28 7.25 2dhaA19 THR 176 HA -0.30 0.16 0.57 -0.75 4.39 4.06 2dhaA19 THR 176 HB -0.11 -0.01 0.06 -0.04 4.32 4.21 2dhaA19 THR 176 HG23 -0.05 -0.02 -0.04 -0.04 1.22 1.07 2dhaA19 ALA 177 H -0.02 0.33 -0.44 -0.55 8.40 7.73 2dhaA19 ALA 177 HA -0.01 -0.08 0.39 -0.75 4.34 3.88 2dhaA19 ALA 177 HB3 0.08 0.01 -0.01 -0.04 1.41 1.46 2dhaA19 THR 178 H -0.05 0.08 0.26 -0.55 8.28 8.02 2dhaA19 THR 178 HA -0.86 0.31 0.85 -0.75 4.39 3.93 2dhaA19 THR 178 HB -0.17 -0.15 0.09 -0.04 4.32 4.05 2dhaA19 THR 178 HG23 -0.37 0.06 -0.11 -0.04 1.22 0.76 2dhaA19 ALA 179 H 0.01 0.27 0.10 -0.55 8.40 8.23 2dhaA19 ALA 179 HA 0.34 0.09 0.27 -0.75 4.34 4.29 2dhaA19 ALA 179 HB3 0.17 0.03 0.08 -0.04 1.41 1.66 2dhaA19 GLU 180 H 0.03 0.08 -0.46 -0.55 8.60 7.70 2dhaA19 GLU 180 HA 0.04 0.05 0.37 -0.75 4.29 3.99 2dhaA19 GLU 180 HB2 -0.01 -0.03 0.06 -0.04 2.09 2.07 2dhaA19 GLU 180 HB3 0.01 0.07 -0.05 -0.04 1.99 1.97 2dhaA19 GLU 180 HG2 0.01 -0.00 0.03 -0.04 2.34 2.34 2dhaA19 GLU 180 HG3 -0.00 -0.02 0.02 -0.04 2.34 2.30 2dhaA19 GLU 181 H 0.04 0.23 -0.06 -0.55 8.60 8.26 2dhaA19 GLU 181 HA 0.04 0.05 0.38 -0.75 4.29 4.01 2dhaA19 GLU 181 HB2 0.05 -0.00 0.18 -0.04 2.09 2.27 2dhaA19 GLU 181 HB3 0.04 0.04 -0.07 -0.04 1.99 1.95 2dhaA19 GLU 181 HG2 -0.00 0.04 -0.03 -0.04 2.34 2.31 2dhaA19 GLU 181 HG3 0.01 0.02 0.01 -0.04 2.34 2.34 2dhaA19 VAL 182 H 0.13 0.36 -0.39 -0.55 8.24 7.80 2dhaA19 VAL 182 HA 0.08 0.06 0.39 -0.75 4.13 3.90 2dhaA19 VAL 182 HB 0.15 0.08 0.04 -0.04 2.12 2.35 2dhaA19 VAL 182 HG13 0.30 -0.02 -0.19 -0.04 0.97 1.02 2dhaA19 VAL 182 HG23 0.08 0.01 -0.23 -0.04 0.95 0.77 2dhaA19 VAL 183 H 0.11 0.75 0.02 -0.55 8.24 8.57 2dhaA19 VAL 183 HA 0.10 -0.04 0.30 -0.75 4.13 3.73 2dhaA19 VAL 183 HB 0.06 0.18 0.15 -0.04 2.12 2.46 2dhaA19 VAL 183 HG13 0.03 -0.01 -0.14 -0.04 0.97 0.82 2dhaA19 VAL 183 HG23 0.05 -0.01 -0.02 -0.04 0.95 0.93 2dhaA19 ALA 184 H 0.08 0.32 -0.46 -0.55 8.40 7.79 2dhaA19 ALA 184 HA 0.04 0.05 0.45 -0.75 4.34 4.13 2dhaA19 ALA 184 HB3 0.03 0.02 0.02 -0.04 1.41 1.44 2dhaA19 PHE 185 H 0.14 0.34 -0.04 -0.55 8.34 8.23 2dhaA19 PHE 185 HA -0.16 -0.02 0.36 -0.75 4.62 4.04 2dhaA19 PHE 185 HB2 -0.18 0.09 0.18 -0.04 3.15 3.19 2dhaA19 PHE 185 HB3 -0.42 -0.02 0.19 -0.04 3.06 2.77 2dhaA19 PHE 185 HD2 -1.80 -0.02 -0.13 -0.04 7.28 5.30 2dhaA19 PHE 185 HE2 -0.31 -0.03 -0.14 -0.04 7.38 6.86 2dhaA19 PHE 185 HZ -0.11 0.07 -0.08 -0.04 7.32 7.15 2dhaA19 PHE 186 H 0.22 0.40 -0.15 -0.55 8.34 8.25 2dhaA19 PHE 186 HA 0.07 0.08 0.73 -0.75 4.62 4.75 2dhaA19 PHE 186 HB2 0.20 -0.01 -0.02 -0.04 3.15 3.28 2dhaA19 PHE 186 HB3 0.36 0.07 0.11 -0.04 3.06 3.55 2dhaA19 PHE 186 HD2 0.24 0.01 -0.07 -0.04 7.28 7.42 2dhaA19 PHE 186 HE2 0.22 0.01 -0.13 -0.04 7.38 7.44 2dhaA19 PHE 186 HZ 0.14 -0.00 -0.16 -0.04 7.32 7.25 2dhaA19 GLY 187 H 0.16 0.21 -0.35 -0.55 8.43 7.91 2dhaA19 GLY 187 HA2 0.07 -0.15 0.20 -0.51 4.01 3.61 2dhaA19 GLY 187 HA3 0.06 0.07 0.38 -0.51 4.01 4.02 2dhaA19 GLN 188 H 0.04 0.21 -1.00 -0.55 8.47 7.18 2dhaA19 GLN 188 HA 0.03 -0.00 0.34 -0.75 4.36 3.97 2dhaA19 GLN 188 HB2 -0.05 0.09 0.08 -0.04 2.15 2.23 2dhaA19 GLN 188 HB3 0.00 -0.09 0.15 -0.04 2.02 2.05 2dhaA19 GLN 188 HG2 -0.05 -0.01 0.01 -0.04 2.40 2.31 2dhaA19 GLN 188 HG3 0.02 -0.01 -0.15 -0.04 2.39 2.21 2dhaA19 GLN 188 HE21 -0.03 0.03 0.00 -0.04 6.97 6.93 2dhaA19 GLN 188 HE22 -0.02 -0.05 -0.00 -0.04 7.69 7.58 2dhaA19 HIS 189 H 0.15 0.11 0.06 -0.55 8.41 8.19 2dhaA19 HIS 189 HA 0.06 0.20 0.89 -0.75 4.63 5.03 2dhaA19 HIS 189 HB2 0.03 -0.04 -0.02 -0.04 3.26 3.19 2dhaA19 HIS 189 HB3 0.07 0.03 -0.01 -0.04 3.20 3.24 2dhaA19 HIS 189 HD2 0.06 0.08 0.12 -0.04 6.97 7.19 2dhaA19 HIS 189 HE1 0.03 -0.03 0.03 -0.04 7.75 7.73 2dhaA19 CYS 190 H 0.17 0.41 0.01 -0.55 8.50 8.55 2dhaA19 CYS 190 HA 0.07 0.13 0.92 -0.75 4.58 4.94 2dhaA19 CYS 190 HB2 0.41 -0.04 0.17 -0.04 2.97 3.47 2dhaA19 CYS 190 HB3 0.28 -0.09 -0.05 -0.04 2.97 3.07 2dhaA19 PRO 191 HA -0.04 0.06 0.33 -0.51 4.44 4.28 2dhaA19 PRO 191 HB2 -0.20 -0.01 -0.09 -0.04 2.28 1.95 2dhaA19 PRO 191 HB3 -0.12 0.10 0.03 -0.04 2.02 1.99 2dhaA19 PRO 191 HG2 -0.97 -0.10 0.04 -0.04 2.03 0.96 2dhaA19 PRO 191 HG3 -0.37 0.06 -0.01 -0.04 2.03 1.68 2dhaA19 PRO 191 HD2 -1.06 0.04 0.13 -0.04 3.68 2.75 2dhaA19 PRO 191 HD3 -0.20 0.23 -0.34 -0.04 3.65 3.30 2dhaA19 ILE 192 H -0.07 0.12 0.15 -0.55 8.25 7.90 2dhaA19 ILE 192 HA -0.34 0.25 0.80 -0.75 4.18 4.13 2dhaA19 ILE 192 HB -0.10 -0.15 0.09 -0.04 1.89 1.69 2dhaA19 ILE 192 HG12 -0.62 0.08 -0.05 -0.04 1.49 0.86 2dhaA19 ILE 192 HG13 -0.09 0.06 -0.10 -0.04 1.21 1.04 2dhaA19 ILE 192 HG23 -0.24 0.00 0.08 -0.04 0.93 0.73 2dhaA19 ILE 192 HD13 0.07 -0.01 -0.17 -0.04 0.88 0.74 2dhaA19 THR 193 H -0.22 0.42 0.09 -0.55 8.28 8.02 2dhaA19 THR 193 HA -0.08 0.06 0.47 -0.75 4.39 4.09 2dhaA19 THR 193 HB -0.14 0.01 0.03 -0.04 4.32 4.18 2dhaA19 THR 193 HG23 -0.06 0.02 -0.11 -0.04 1.22 1.02 2dhaA19 GLY 194 H -0.06 0.26 0.20 -0.55 8.43 8.29 2dhaA19 GLY 194 HA2 -0.03 0.04 0.33 -0.51 4.01 3.85 2dhaA19 GLY 194 HA3 -0.05 0.17 0.56 -0.51 4.01 4.19 2dhaA19 GLY 195 H -0.07 0.19 -0.92 -0.55 8.43 7.09 2dhaA19 GLY 195 HA2 -0.03 0.09 0.21 -0.51 4.01 3.77 2dhaA19 GLY 195 HA3 -0.01 0.07 0.48 -0.51 4.01 4.04 2dhaA19 LYS 196 H 0.02 0.22 0.18 -0.55 8.42 8.28 2dhaA19 LYS 196 HA 0.07 -0.00 0.28 -0.75 4.32 3.92 2dhaA19 LYS 196 HB2 0.03 0.06 0.05 -0.04 1.87 1.97 2dhaA19 LYS 196 HB3 0.05 0.00 0.05 -0.04 1.79 1.86 2dhaA19 LYS 196 HG2 0.04 -0.05 -0.04 -0.04 1.46 1.37 2dhaA19 LYS 196 HG3 0.02 0.04 0.09 -0.04 1.46 1.57 2dhaA19 LYS 196 HD2 0.02 -0.01 0.00 -0.04 1.69 1.67 2dhaA19 LYS 196 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.62 2dhaA19 LYS 196 HE2 0.01 0.03 0.01 -0.04 2.99 3.00 2dhaA19 LYS 196 HE3 0.01 0.01 0.00 -0.04 2.99 2.97 2dhaA19 GLU 197 H 0.01 0.22 -0.74 -0.55 8.60 7.55 2dhaA19 GLU 197 HA 0.05 0.11 0.51 -0.75 4.29 4.21 2dhaA19 GLU 197 HB2 -0.00 0.04 -0.03 -0.04 2.09 2.06 2dhaA19 GLU 197 HB3 -0.00 0.03 -0.07 -0.04 1.99 1.91 2dhaA19 GLU 197 HG2 0.01 0.00 -0.00 -0.04 2.34 2.31 2dhaA19 GLU 197 HG3 0.03 0.02 0.01 -0.04 2.34 2.35 2dhaA19 GLY 198 H -0.02 0.23 -0.55 -0.55 8.43 7.55 2dhaA19 GLY 198 HA2 -0.15 0.15 0.65 -0.51 4.01 4.15 2dhaA19 GLY 198 HA3 -0.14 0.03 0.36 -0.51 4.01 3.75 2dhaA19 ILE 199 H 0.17 0.38 -0.70 -0.55 8.25 7.55 2dhaA19 ILE 199 HA 0.19 0.21 0.89 -0.75 4.18 4.72 2dhaA19 ILE 199 HB 0.13 0.03 -0.03 -0.04 1.89 1.98 2dhaA19 ILE 199 HG12 -0.01 0.03 -0.10 -0.04 1.49 1.37 2dhaA19 ILE 199 HG13 0.02 0.11 -0.79 -0.04 1.21 0.51 2dhaA19 ILE 199 HG23 -0.20 -0.02 -0.08 -0.04 0.93 0.58 2dhaA19 ILE 199 HD13 0.09 -0.08 -0.15 -0.04 0.88 0.71 2dhaA19 LEU 200 H -0.12 0.62 0.26 -0.55 8.37 8.58 2dhaA19 LEU 200 HA -0.00 0.11 0.73 -0.75 4.35 4.44 2dhaA19 LEU 200 HB2 -0.60 0.10 -0.28 -0.04 1.64 0.81 2dhaA19 LEU 200 HB3 -0.49 -0.07 0.01 -0.04 1.64 1.05 2dhaA19 LEU 200 HG -0.11 0.03 -0.32 -0.04 1.64 1.19 2dhaA19 LEU 200 HD13 -0.07 0.00 -0.07 -0.04 0.93 0.75 2dhaA19 LEU 200 HD23 -0.30 -0.02 -0.18 -0.04 0.89 0.35 2dhaA19 PHE 201 H 0.21 0.18 0.09 -0.55 8.34 8.27 2dhaA19 PHE 201 HA -0.11 0.13 0.93 -0.75 4.62 4.82 2dhaA19 PHE 201 HB2 -0.03 -0.05 0.13 -0.04 3.15 3.16 2dhaA19 PHE 201 HB3 -0.04 0.13 -0.03 -0.04 3.06 3.07 2dhaA19 PHE 201 HD2 -0.03 0.05 -0.06 -0.04 7.28 7.20 2dhaA19 PHE 201 HE2 -0.02 -0.01 -0.15 -0.04 7.38 7.17 2dhaA19 PHE 201 HZ -0.01 -0.12 -0.68 -0.04 7.32 6.47 2dhaA19 VAL 202 H -0.17 0.36 0.22 -0.55 8.24 8.11 2dhaA19 VAL 202 HA -0.12 0.01 0.46 -0.75 4.13 3.73 2dhaA19 VAL 202 HB -0.40 0.04 -0.03 -0.04 2.12 1.69 2dhaA19 VAL 202 HG13 -0.59 0.01 -0.13 -0.04 0.97 0.22 2dhaA19 VAL 202 HG23 -0.27 -0.02 -0.22 -0.04 0.95 0.39 2dhaA19 THR 203 H -0.11 0.20 0.20 -0.55 8.28 8.02 2dhaA19 THR 203 HA -0.06 -0.01 1.04 -0.75 4.39 4.60 2dhaA19 THR 203 HB 0.06 0.00 -0.06 -0.04 4.32 4.28 2dhaA19 THR 203 HG23 0.07 -0.02 -0.19 -0.04 1.22 1.05 2dhaA19 TYR 204 H 0.15 0.59 0.31 -0.55 8.29 8.80 2dhaA19 TYR 204 HA 0.17 0.17 0.38 -0.75 4.56 4.52 2dhaA19 TYR 204 HB2 0.04 -0.16 0.22 -0.04 3.06 3.12 2dhaA19 TYR 204 HB3 0.07 0.00 0.13 -0.04 2.98 3.15 2dhaA19 TYR 204 HD2 0.09 0.06 -0.08 -0.04 7.15 7.18 2dhaA19 TYR 204 HE2 0.07 0.06 -0.02 -0.04 6.85 6.91 2dhaA19 PRO 205 HA 0.08 0.08 0.45 -0.51 4.44 4.55 2dhaA19 PRO 205 HB2 0.08 0.02 0.17 -0.04 2.28 2.51 2dhaA19 PRO 205 HB3 0.09 -0.00 0.23 -0.04 2.02 2.30 2dhaA19 PRO 205 HG2 0.14 -0.02 0.07 -0.04 2.03 2.19 2dhaA19 PRO 205 HG3 0.13 0.23 0.24 -0.04 2.03 2.59 2dhaA19 PRO 205 HD2 0.46 0.01 0.27 -0.04 3.68 4.38 2dhaA19 PRO 205 HD3 0.23 0.26 0.12 -0.04 3.65 4.22 2dhaA19 ASP 206 H 0.16 -0.13 -0.79 -0.55 8.40 7.09 2dhaA19 ASP 206 HA 0.05 0.24 0.87 -0.75 4.63 5.03 2dhaA19 ASP 206 HB2 0.03 0.04 -0.04 -0.04 2.71 2.71 2dhaA19 ASP 206 HB3 0.03 -0.07 -0.03 -0.04 2.70 2.59 2dhaA19 GLY 207 H 0.11 0.05 -0.11 -0.55 8.43 7.93 2dhaA19 GLY 207 HA2 0.07 0.05 0.22 -0.51 4.01 3.84 2dhaA19 GLY 207 HA3 0.05 0.22 0.91 -0.51 4.01 4.67 2dhaA19 ARG 208 H 0.15 -0.02 0.15 -0.55 8.46 8.18 2dhaA19 ARG 208 HA -0.01 0.30 0.96 -0.75 4.34 4.84 2dhaA19 ARG 208 HB2 0.07 -0.11 0.03 -0.04 1.90 1.85 2dhaA19 ARG 208 HB3 -0.05 0.11 0.02 -0.04 1.80 1.84 2dhaA19 ARG 208 HG2 -0.08 0.08 -0.11 -0.04 1.67 1.52 2dhaA19 ARG 208 HG3 -0.02 -0.10 -0.52 -0.04 1.67 0.99 2dhaA19 ARG 208 HD2 -0.20 -0.08 -0.07 -0.04 3.22 2.83 2dhaA19 ARG 208 HD3 -0.25 0.04 -0.05 -0.04 3.22 2.92 2dhaA19 PRO 209 HA 0.09 0.12 0.56 -0.51 4.44 4.70 2dhaA19 PRO 209 HB2 0.07 0.02 0.10 -0.04 2.28 2.43 2dhaA19 PRO 209 HB3 0.30 0.11 0.15 -0.04 2.02 2.53 2dhaA19 PRO 209 HG2 -0.33 0.02 0.19 -0.04 2.03 1.87 2dhaA19 PRO 209 HG3 -1.58 0.05 0.14 -0.04 2.03 0.61 2dhaA19 PRO 209 HD2 -0.25 0.09 0.24 -0.04 3.68 3.72 2dhaA19 PRO 209 HD3 -0.28 0.21 0.21 -0.04 3.65 3.75 2dhaA19 THR 210 H -0.05 0.47 0.43 -0.55 8.28 8.58 2dhaA19 THR 210 HA 0.10 0.11 0.50 -0.75 4.39 4.35 2dhaA19 THR 210 HB -0.81 -0.01 0.11 -0.04 4.32 3.57 2dhaA19 THR 210 HG23 -0.76 -0.03 -0.13 -0.04 1.22 0.26 2dhaA19 GLY 211 H 0.02 0.07 -0.39 -0.55 8.43 7.59 2dhaA19 GLY 211 HA2 0.06 0.21 0.32 -0.51 4.01 4.09 2dhaA19 GLY 211 HA3 0.04 0.06 0.51 -0.51 4.01 4.11 2dhaA19 ASP 212 H -0.14 0.25 -0.86 -0.55 8.40 7.10 2dhaA19 ASP 212 HA -0.13 0.23 0.77 -0.75 4.63 4.75 2dhaA19 ASP 212 HB2 -0.36 0.02 0.05 -0.04 2.71 2.39 2dhaA19 ASP 212 HB3 -0.11 -0.03 0.09 -0.04 2.70 2.61 2dhaA19 ALA 213 H -0.41 0.61 0.41 -0.55 8.40 8.46 2dhaA19 ALA 213 HA -0.48 -0.04 0.72 -0.75 4.34 3.78 2dhaA19 ALA 213 HB3 -0.47 0.03 -0.07 -0.04 1.41 0.86 2dhaA19 PHE 214 H -0.31 0.60 0.38 -0.55 8.34 8.46 2dhaA19 PHE 214 HA -0.02 0.41 0.97 -0.75 4.62 5.23 2dhaA19 PHE 214 HB2 -0.43 -0.02 -0.01 -0.04 3.15 2.64 2dhaA19 PHE 214 HB3 0.06 -0.02 -0.04 -0.04 3.06 3.02 2dhaA19 PHE 214 HD2 -0.12 0.05 -0.17 -0.04 7.28 7.00 2dhaA19 PHE 214 HE2 -0.05 -0.02 -0.15 -0.04 7.38 7.12 2dhaA19 PHE 214 HZ -0.02 0.01 -0.09 -0.04 7.32 7.18 2dhaA19 VAL 215 H 0.27 0.25 0.33 -0.55 8.24 8.54 2dhaA19 VAL 215 HA 0.11 0.30 1.02 -0.75 4.13 4.81 2dhaA19 VAL 215 HB -0.21 -0.04 -0.04 -0.04 2.12 1.79 2dhaA19 VAL 215 HG13 -0.41 0.04 0.05 -0.04 0.97 0.61 2dhaA19 VAL 215 HG23 0.01 -0.00 -0.25 -0.04 0.95 0.67 2dhaA19 LEU 216 H -0.27 0.66 0.31 -0.55 8.37 8.52 2dhaA19 LEU 216 HA -0.21 0.13 0.84 -0.75 4.35 4.35 2dhaA19 LEU 216 HB2 -0.34 0.03 0.23 -0.04 1.64 1.52 2dhaA19 LEU 216 HB3 -0.29 -0.02 -0.01 -0.04 1.64 1.29 2dhaA19 LEU 216 HG -1.38 -0.06 -0.23 -0.04 1.64 -0.07 2dhaA19 LEU 216 HD13 -0.54 0.10 0.04 -0.04 0.93 0.49 2dhaA19 LEU 216 HD23 -0.49 0.05 -0.08 -0.04 0.89 0.33 2dhaA19 PHE 217 H 0.02 0.18 0.17 -0.55 8.34 8.15 2dhaA19 PHE 217 HA -0.06 0.20 0.98 -0.75 4.62 4.99 2dhaA19 PHE 217 HB2 -0.04 0.13 0.08 -0.04 3.15 3.28 2dhaA19 PHE 217 HB3 0.03 -0.12 -0.02 -0.04 3.06 2.91 2dhaA19 PHE 217 HD2 -0.08 0.16 -0.17 -0.04 7.28 7.15 2dhaA19 PHE 217 HE2 -0.28 0.05 -0.20 -0.04 7.38 6.91 2dhaA19 PHE 217 HZ -1.79 0.00 -0.15 -0.04 7.32 5.33 2dhaA19 ALA 218 H 0.22 0.26 0.16 -0.55 8.40 8.49 2dhaA19 ALA 218 HA 0.07 0.14 0.46 -0.75 4.34 4.25 2dhaA19 ALA 218 HB3 0.26 0.01 0.14 -0.04 1.41 1.78 2dhaA19 CYS 219 H 0.23 0.10 0.10 -0.55 8.50 8.37 2dhaA19 CYS 219 HA 0.03 0.28 0.52 -0.75 4.58 4.65 2dhaA19 CYS 219 HB2 0.00 0.16 -0.25 -0.04 2.97 2.84 2dhaA19 CYS 219 HB3 -0.07 -0.14 -0.00 -0.04 2.97 2.71 2dhaA19 GLU 220 H -0.03 0.29 0.12 -0.55 8.60 8.43 2dhaA19 GLU 220 HA -0.06 0.02 0.36 -0.75 4.29 3.86 2dhaA19 GLU 220 HB2 -0.05 0.03 0.08 -0.04 2.09 2.11 2dhaA19 GLU 220 HB3 -0.05 0.04 0.05 -0.04 1.99 1.99 2dhaA19 GLU 220 HG2 -0.03 0.01 0.07 -0.04 2.34 2.36 2dhaA19 GLU 220 HG3 -0.03 0.02 0.11 -0.04 2.34 2.40 2dhaA19 GLU 221 H -0.12 0.05 -0.44 -0.55 8.60 7.54 2dhaA19 GLU 221 HA -0.15 0.07 0.31 -0.75 4.29 3.77 2dhaA19 GLU 221 HB2 -0.22 0.01 0.07 -0.04 2.09 1.91 2dhaA19 GLU 221 HB3 -0.43 -0.07 0.03 -0.04 1.99 1.47 2dhaA19 GLU 221 HG2 -0.31 0.03 -0.00 -0.04 2.34 2.02 2dhaA19 GLU 221 HG3 -0.35 0.01 -0.01 -0.04 2.34 1.95 2dhaA19 TYR 222 H -0.15 0.29 -0.20 -0.55 8.29 7.69 2dhaA19 TYR 222 HA -0.09 0.24 0.70 -0.75 4.56 4.65 2dhaA19 TYR 222 HB2 0.06 -0.14 0.16 -0.04 3.06 3.10 2dhaA19 TYR 222 HB3 0.10 0.07 0.00 -0.04 2.98 3.11 2dhaA19 TYR 222 HD2 -0.02 -0.04 0.15 -0.04 7.15 7.20 2dhaA19 TYR 222 HE2 -0.05 0.04 0.03 -0.04 6.85 6.83 2dhaA19 ALA 223 H -0.08 0.35 0.00 -0.55 8.40 8.12 2dhaA19 ALA 223 HA -1.00 0.08 0.29 -0.75 4.34 2.96 2dhaA19 ALA 223 HB3 -0.19 0.00 -0.05 -0.04 1.41 1.14 2dhaA19 GLN 224 H -0.12 0.50 0.03 -0.55 8.47 8.34 2dhaA19 GLN 224 HA -0.07 -0.02 0.35 -0.75 4.36 3.87 2dhaA19 GLN 224 HB2 -0.06 0.15 0.04 -0.04 2.15 2.23 2dhaA19 GLN 224 HB3 -0.04 -0.00 -0.03 -0.04 2.02 1.91 2dhaA19 GLN 224 HG2 -0.06 -0.11 0.12 -0.04 2.40 2.31 2dhaA19 GLN 224 HG3 -0.05 -0.03 -0.04 -0.04 2.39 2.23 2dhaA19 GLN 224 HE21 -0.03 -0.05 0.01 -0.04 6.97 6.86 2dhaA19 GLN 224 HE22 -0.02 0.02 0.00 -0.04 7.69 7.65 2dhaA19 ASN 225 H -0.06 0.28 -0.41 -0.55 8.53 7.79 2dhaA19 ASN 225 HA 0.01 -0.01 0.36 -0.75 4.76 4.38 2dhaA19 ASN 225 HB2 0.01 0.17 0.16 -0.04 2.88 3.18 2dhaA19 ASN 225 HB3 0.08 -0.04 0.00 -0.04 2.79 2.79 2dhaA19 ASN 225 HD21 -0.05 0.06 0.05 -0.04 7.03 7.04 2dhaA19 ASN 225 HD22 0.02 -0.08 0.05 -0.04 7.74 7.69 2dhaA19 ALA 226 H -0.12 0.41 -0.55 -0.55 8.40 7.59 2dhaA19 ALA 226 HA 0.17 0.06 0.51 -0.75 4.34 4.33 2dhaA19 ALA 226 HB3 -0.26 -0.01 0.04 -0.04 1.41 1.13 2dhaA19 LEU 227 H -0.06 0.50 -0.02 -0.55 8.37 8.24 2dhaA19 LEU 227 HA 0.02 -0.03 0.28 -0.75 4.35 3.87 2dhaA19 LEU 227 HB2 -0.02 0.16 0.08 -0.04 1.64 1.82 2dhaA19 LEU 227 HB3 -0.03 -0.05 0.04 -0.04 1.64 1.56 2dhaA19 LEU 227 HG -0.08 0.20 -0.02 -0.04 1.64 1.70 2dhaA19 LEU 227 HD13 -0.03 -0.02 -0.00 -0.04 0.93 0.83 2dhaA19 LEU 227 HD23 -0.04 -0.04 -0.11 -0.04 0.89 0.67 2dhaA19 ARG 228 H 0.03 0.29 -0.59 -0.55 8.46 7.64 2dhaA19 ARG 228 HA 0.05 0.01 0.35 -0.75 4.34 4.00 2dhaA19 ARG 228 HB2 0.04 0.31 0.06 -0.04 1.90 2.27 2dhaA19 ARG 228 HB3 0.04 -0.02 -0.00 -0.04 1.80 1.77 2dhaA19 ARG 228 HG2 0.03 -0.04 0.04 -0.04 1.67 1.66 2dhaA19 ARG 228 HG3 0.02 -0.01 0.01 -0.04 1.67 1.65 2dhaA19 ARG 228 HD2 0.02 -0.06 -0.01 -0.04 3.22 3.12 2dhaA19 ARG 228 HD3 0.04 0.09 0.06 -0.04 3.22 3.36 2dhaA19 LYS 229 H 0.11 0.53 -0.50 -0.55 8.42 8.00 2dhaA19 LYS 229 HA 0.03 0.06 0.44 -0.75 4.32 4.09 2dhaA19 LYS 229 HB2 0.25 0.07 -0.00 -0.04 1.87 2.14 2dhaA19 LYS 229 HB3 -0.03 -0.12 0.10 -0.04 1.79 1.70 2dhaA19 LYS 229 HG2 -0.09 -0.05 0.03 -0.04 1.46 1.30 2dhaA19 LYS 229 HG3 0.08 0.07 0.10 -0.04 1.46 1.66 2dhaA19 LYS 229 HD2 0.17 -0.04 0.05 -0.04 1.69 1.83 2dhaA19 LYS 229 HD3 0.36 -0.02 0.02 -0.04 1.68 2.00 2dhaA19 LYS 229 HE2 -0.88 -0.02 -0.20 -0.04 2.99 1.84 2dhaA19 LYS 229 HE3 -1.23 -0.08 -0.02 -0.04 2.99 1.62 2dhaA19 HIS 230 H 0.16 0.43 -0.66 -0.55 8.41 7.79 2dhaA19 HIS 230 HA -0.03 -0.17 0.31 -0.75 4.63 4.00 2dhaA19 HIS 230 HB2 -0.04 0.13 0.18 -0.04 3.26 3.50 2dhaA19 HIS 230 HB3 0.00 0.01 0.05 -0.04 3.20 3.22 2dhaA19 HIS 230 HD2 0.02 -0.01 -0.03 -0.04 6.97 6.91 2dhaA19 HIS 230 HE1 -0.03 -0.05 0.09 -0.04 7.75 7.72 2dhaA19 LYS 231 H -0.05 -0.09 0.35 -0.55 8.42 8.08 2dhaA19 LYS 231 HA -0.06 -0.03 0.15 -0.75 4.32 3.62 2dhaA19 LYS 231 HB2 -0.29 0.23 -0.09 -0.04 1.87 1.68 2dhaA19 LYS 231 HB3 -0.06 -0.06 0.21 -0.04 1.79 1.84 2dhaA19 LYS 231 HG2 -0.28 -0.03 -0.01 -0.04 1.46 1.09 2dhaA19 LYS 231 HG3 -1.57 -0.07 -0.13 -0.04 1.46 -0.35 2dhaA19 LYS 231 HD2 -0.12 0.00 0.00 -0.04 1.69 1.53 2dhaA19 LYS 231 HD3 -0.10 -0.04 -0.02 -0.04 1.68 1.48 2dhaA19 LYS 231 HE2 -0.22 -0.02 -0.06 -0.04 2.99 2.66 2dhaA19 LYS 231 HE3 -0.13 0.07 -0.04 -0.04 2.99 2.85 2dhaA19 ASP 232 H 0.11 0.18 0.08 -0.55 8.40 8.22 2dhaA19 ASP 232 HA 0.04 0.09 0.42 -0.75 4.63 4.42 2dhaA19 ASP 232 HB2 0.30 0.26 0.12 -0.04 2.71 3.35 2dhaA19 ASP 232 HB3 0.44 -0.12 -0.01 -0.04 2.70 2.97 2dhaA19 LEU 233 H 0.01 0.18 0.10 -0.55 8.37 8.12 2dhaA19 LEU 233 HA -0.13 0.30 0.77 -0.75 4.35 4.53 2dhaA19 LEU 233 HB2 -0.12 0.02 0.12 -0.04 1.64 1.62 2dhaA19 LEU 233 HB3 -0.19 -0.14 -0.02 -0.04 1.64 1.25 2dhaA19 LEU 233 HG -0.29 0.21 -0.34 -0.04 1.64 1.18 2dhaA19 LEU 233 HD13 -0.21 -0.01 -0.04 -0.04 0.93 0.63 2dhaA19 LEU 233 HD23 -1.42 -0.00 -0.21 -0.04 0.89 -0.79 2dhaA19 LEU 234 H -0.01 0.63 0.11 -0.55 8.37 8.56 2dhaA19 LEU 234 HA 0.03 0.15 1.00 -0.75 4.35 4.78 2dhaA19 LEU 234 HB2 0.22 0.03 -0.06 -0.04 1.64 1.78 2dhaA19 LEU 234 HB3 0.02 0.06 0.11 -0.04 1.64 1.78 2dhaA19 LEU 234 HG 0.08 0.00 0.01 -0.04 1.64 1.69 2dhaA19 LEU 234 HD13 0.05 0.01 -0.09 -0.04 0.93 0.86 2dhaA19 LEU 234 HD23 0.01 -0.01 -0.28 -0.04 0.89 0.57 2dhaA19 GLY 235 H -0.01 0.21 0.10 -0.55 8.43 8.18 2dhaA19 GLY 235 HA2 -0.02 0.03 0.30 -0.51 4.01 3.81 2dhaA19 GLY 235 HA3 -0.01 0.07 0.37 -0.51 4.01 3.94 2dhaA19 LYS 236 H -0.06 0.03 -0.29 -0.55 8.42 7.55 2dhaA19 LYS 236 HA -0.10 -0.00 0.20 -0.75 4.32 3.66 2dhaA19 LYS 236 HB2 -0.02 0.27 0.23 -0.04 1.87 2.31 2dhaA19 LYS 236 HB3 -0.02 -0.02 0.15 -0.04 1.79 1.86 2dhaA19 LYS 236 HG2 -0.03 -0.15 -0.31 -0.04 1.46 0.93 2dhaA19 LYS 236 HG3 -0.01 0.03 -0.14 -0.04 1.46 1.29 2dhaA19 LYS 236 HD2 -0.04 0.00 -0.01 -0.04 1.69 1.60 2dhaA19 LYS 236 HD3 -0.02 -0.01 -0.04 -0.04 1.68 1.57 2dhaA19 LYS 236 HE2 -0.00 0.02 0.01 -0.04 2.99 2.98 2dhaA19 LYS 236 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.94 2dhaA19 ARG 237 H -0.12 -0.03 -0.29 -0.55 8.46 7.46 2dhaA19 ARG 237 HA 0.01 0.06 0.60 -0.75 4.34 4.26 2dhaA19 ARG 237 HB2 -0.01 0.17 -0.03 -0.04 1.90 1.99 2dhaA19 ARG 237 HB3 0.03 0.08 -0.04 -0.04 1.80 1.83 2dhaA19 ARG 237 HG2 0.01 0.21 -0.55 -0.04 1.67 1.29 2dhaA19 ARG 237 HG3 0.03 -0.16 -0.04 -0.04 1.67 1.46 2dhaA19 ARG 237 HD2 0.06 -0.03 0.10 -0.04 3.22 3.30 2dhaA19 ARG 237 HD3 0.04 0.21 0.30 -0.04 3.22 3.73 2dhaA19 TYR 238 H 0.17 0.10 0.09 -0.55 8.29 8.10 2dhaA19 TYR 238 HA 0.01 0.40 0.61 -0.75 4.56 4.82 2dhaA19 TYR 238 HB2 0.01 -0.07 0.17 -0.04 3.06 3.14 2dhaA19 TYR 238 HB3 -0.01 0.04 -0.00 -0.04 2.98 2.97 2dhaA19 TYR 238 HD2 -0.01 0.11 0.03 -0.04 7.15 7.24 2dhaA19 TYR 238 HE2 -0.00 0.00 -0.02 -0.04 6.85 6.79 2dhaA19 ILE 239 H 0.07 0.63 0.16 -0.55 8.25 8.56 2dhaA19 ILE 239 HA 0.05 0.23 0.96 -0.75 4.18 4.67 2dhaA19 ILE 239 HB -0.03 -0.10 -0.00 -0.04 1.89 1.72 2dhaA19 ILE 239 HG12 -0.01 0.31 -0.27 -0.04 1.49 1.48 2dhaA19 ILE 239 HG13 -0.01 0.12 -0.18 -0.04 1.21 1.10 2dhaA19 ILE 239 HG23 -0.11 0.04 -0.25 -0.04 0.93 0.57 2dhaA19 ILE 239 HD13 -0.17 -0.05 -0.09 -0.04 0.88 0.52 2dhaA19 GLU 240 H 0.06 0.50 0.28 -0.55 8.60 8.89 2dhaA19 GLU 240 HA 0.01 -0.10 0.82 -0.75 4.29 4.27 2dhaA19 GLU 240 HB2 0.20 0.10 0.13 -0.04 2.09 2.47 2dhaA19 GLU 240 HB3 -0.15 -0.01 0.12 -0.04 1.99 1.91 2dhaA19 GLU 240 HG2 0.42 0.00 0.03 -0.04 2.34 2.75 2dhaA19 GLU 240 HG3 0.09 -0.01 0.07 -0.04 2.34 2.45 2dhaA19 LEU 241 H -0.48 0.23 0.25 -0.55 8.37 7.83 2dhaA19 LEU 241 HA -0.19 0.17 0.69 -0.75 4.35 4.27 2dhaA19 LEU 241 HB2 -0.05 0.02 -0.01 -0.04 1.64 1.55 2dhaA19 LEU 241 HB3 0.01 -0.05 -0.09 -0.04 1.64 1.47 2dhaA19 LEU 241 HG 0.11 -0.13 -0.78 -0.04 1.64 0.80 2dhaA19 LEU 241 HD13 0.32 0.01 -0.34 -0.04 0.93 0.88 2dhaA19 LEU 241 HD23 0.20 -0.01 -0.11 -0.04 0.89 0.92 2dhaA19 PHE 242 H 0.00 0.35 0.11 -0.55 8.34 8.24 2dhaA19 PHE 242 HA -0.01 0.05 0.68 -0.75 4.62 4.58 2dhaA19 PHE 242 HB2 0.05 0.01 0.04 -0.04 3.15 3.21 2dhaA19 PHE 242 HB3 0.01 0.01 0.09 -0.04 3.06 3.12 2dhaA19 PHE 242 HD2 -0.01 0.04 -0.02 -0.04 7.28 7.24 2dhaA19 PHE 242 HE2 0.02 -0.02 -0.04 -0.04 7.38 7.31 2dhaA19 PHE 242 HZ 0.14 -0.00 -0.01 -0.04 7.32 7.42 2dhaA19 ARG 243 H 0.11 0.13 0.13 -0.55 8.46 8.28 2dhaA19 ARG 243 HA 0.07 0.02 0.44 -0.75 4.34 4.12 2dhaA19 ARG 243 HB2 0.06 -0.01 0.15 -0.04 1.90 2.05 2dhaA19 ARG 243 HB3 0.04 0.04 -0.02 -0.04 1.80 1.83 2dhaA19 ARG 243 HG2 0.00 0.02 0.04 -0.04 1.67 1.69 2dhaA19 ARG 243 HG3 0.01 -0.01 0.05 -0.04 1.67 1.68 2dhaA19 ARG 243 HD2 0.01 -0.00 0.01 -0.04 3.22 3.19 2dhaA19 ARG 243 HD3 -0.01 -0.01 0.00 -0.04 3.22 3.16 2dhaA19 SER 244 H 0.10 0.48 0.40 -0.55 8.46 8.89 2dhaA19 SER 244 HA 0.10 0.15 0.82 -0.75 4.49 4.79 2dhaA19 SER 244 HB2 0.26 -0.01 -0.22 -0.04 3.95 3.94 2dhaA19 SER 244 HB3 0.16 -0.06 -0.52 -0.04 3.93 3.48 2dhaA19 THR 245 H 0.01 0.16 0.14 -0.55 8.28 8.04 2dhaA19 THR 245 HA 0.01 0.24 0.94 -0.75 4.39 4.82 2dhaA19 THR 245 HB -0.01 -0.02 0.12 -0.04 4.32 4.37 2dhaA19 THR 245 HG23 0.01 0.04 -0.21 -0.04 1.22 1.02 2dhaA19 ALA 246 H -0.01 0.24 0.16 -0.55 8.40 8.24 2dhaA19 ALA 246 HA -0.03 0.11 0.34 -0.75 4.34 4.00 2dhaA19 ALA 246 HB3 -0.01 0.05 0.14 -0.04 1.41 1.55 2dhaA19 ALA 247 H -0.02 0.09 -0.13 -0.55 8.40 7.79 2dhaA19 ALA 247 HA -0.03 0.11 0.36 -0.75 4.34 4.03 2dhaA19 ALA 247 HB3 -0.01 0.02 0.04 -0.04 1.41 1.41 2dhaA19 GLU 248 H -0.03 0.01 -0.20 -0.55 8.60 7.84 2dhaA19 GLU 248 HA -0.00 0.05 0.32 -0.75 4.29 3.90 2dhaA19 GLU 248 HB2 0.01 -0.01 0.12 -0.04 2.09 2.17 2dhaA19 GLU 248 HB3 -0.02 -0.07 0.17 -0.04 1.99 2.03 2dhaA19 GLU 248 HG2 0.08 0.02 0.00 -0.04 2.34 2.41 2dhaA19 GLU 248 HG3 0.06 0.01 -0.14 -0.04 2.34 2.24 2dhaA19 VAL 249 H -0.18 0.60 -0.30 -0.55 8.24 7.81 2dhaA19 VAL 249 HA -0.60 0.01 0.31 -0.75 4.13 3.10 2dhaA19 VAL 249 HB -0.28 0.24 0.16 -0.04 2.12 2.20 2dhaA19 VAL 249 HG13 -0.60 -0.01 -0.19 -0.04 0.97 0.12 2dhaA19 VAL 249 HG23 -0.77 0.04 -0.16 -0.04 0.95 0.02 2dhaA19 GLN 250 H -0.11 0.50 0.02 -0.55 8.47 8.33 2dhaA19 GLN 250 HA -0.04 -0.04 0.35 -0.75 4.36 3.88 2dhaA19 GLN 250 HB2 -0.02 0.12 0.09 -0.04 2.15 2.30 2dhaA19 GLN 250 HB3 -0.01 -0.04 0.06 -0.04 2.02 1.98 2dhaA19 GLN 250 HG2 -0.04 -0.06 0.02 -0.04 2.40 2.28 2dhaA19 GLN 250 HG3 -0.05 0.18 0.08 -0.04 2.39 2.56 2dhaA19 GLN 250 HE21 -0.02 -0.06 -0.14 -0.04 6.97 6.71 2dhaA19 GLN 250 HE22 -0.01 0.08 -0.04 -0.04 7.69 7.68 2dhaA19 GLN 251 H -0.02 0.45 -0.57 -0.55 8.47 7.79 2dhaA19 GLN 251 HA 0.02 0.01 0.55 -0.75 4.36 4.19 2dhaA19 GLN 251 HB2 0.02 0.17 0.09 -0.04 2.15 2.39 2dhaA19 GLN 251 HB3 0.02 -0.05 0.07 -0.04 2.02 2.02 2dhaA19 GLN 251 HG2 -0.01 0.22 -0.03 -0.04 2.40 2.54 2dhaA19 GLN 251 HG3 0.00 -0.09 -0.12 -0.04 2.39 2.14 2dhaA19 GLN 251 HE21 -0.00 -0.04 -0.08 -0.04 6.97 6.81 2dhaA19 GLN 251 HE22 0.00 0.00 -0.05 -0.04 7.69 7.61 2dhaA19 VAL 252 H 0.05 0.59 -0.02 -0.55 8.24 8.31 2dhaA19 VAL 252 HA 0.17 0.07 0.57 -0.75 4.13 4.18 2dhaA19 VAL 252 HB 0.36 0.08 0.13 -0.04 2.12 2.66 2dhaA19 VAL 252 HG13 0.21 -0.02 -0.07 -0.04 0.97 1.04 2dhaA19 VAL 252 HG23 0.22 0.03 -0.06 -0.04 0.95 1.10 2dhaA19 LEU 253 H 0.08 0.40 -0.23 -0.55 8.37 8.07 2dhaA19 LEU 253 HA 0.06 0.12 0.58 -0.75 4.35 4.35 2dhaA19 LEU 253 HB2 0.02 0.07 0.06 -0.04 1.64 1.75 2dhaA19 LEU 253 HB3 0.02 -0.06 -0.01 -0.04 1.64 1.55 2dhaA19 LEU 253 HG 0.04 0.26 -0.15 -0.04 1.64 1.76 2dhaA19 LEU 253 HD13 -0.06 -0.03 -0.21 -0.04 0.93 0.59 2dhaA19 LEU 253 HD23 0.08 -0.01 -0.16 -0.04 0.89 0.76 2dhaA19 ASN 254 H 0.06 0.48 -0.02 -0.55 8.53 8.50 2dhaA19 ASN 254 HA 0.05 0.02 0.46 -0.75 4.76 4.54 2dhaA19 ASN 254 HB2 0.03 -0.02 0.07 -0.04 2.88 2.92 2dhaA19 ASN 254 HB3 0.03 0.19 0.20 -0.04 2.79 3.16 2dhaA19 ASN 254 HD21 0.01 0.02 -0.07 -0.04 7.03 6.95 2dhaA19 ASN 254 HD22 0.02 -0.03 -0.13 -0.04 7.74 7.55 2dhaA19 ARG 255 H 0.08 0.36 -0.23 -0.55 8.46 8.12 2dhaA19 ARG 255 HA -0.01 0.05 0.29 -0.75 4.34 3.92 2dhaA19 ARG 255 HB2 -0.05 -0.03 0.06 -0.04 1.90 1.84 2dhaA19 ARG 255 HB3 0.04 0.24 0.17 -0.04 1.80 2.21 2dhaA19 ARG 255 HG2 0.29 0.12 -0.15 -0.04 1.67 1.89 2dhaA19 ARG 255 HG3 -0.19 -0.01 -0.39 -0.04 1.67 1.04 2dhaA19 ARG 255 HD2 0.08 0.02 0.02 -0.04 3.22 3.29 2dhaA19 ARG 255 HD3 0.26 0.00 0.05 -0.04 3.22 3.49 2dhaA19 PHE 256 H 0.23 0.14 -0.90 -0.55 8.34 7.25 2dhaA19 PHE 256 HA -0.05 0.11 0.59 -0.75 4.62 4.52 2dhaA19 PHE 256 HB2 -0.08 0.14 0.06 -0.04 3.15 3.22 2dhaA19 PHE 256 HB3 -0.17 -0.07 -0.07 -0.04 3.06 2.71 2dhaA19 PHE 256 HD2 -0.55 0.11 -0.00 -0.04 7.28 6.80 2dhaA19 PHE 256 HE2 -0.41 -0.02 0.00 -0.04 7.38 6.92 2dhaA19 PHE 256 HZ -0.12 0.01 0.02 -0.04 7.32 7.19 2dhaA19 SER 257 H 0.12 0.28 -0.02 -0.55 8.46 8.30 2dhaA19 SER 257 HA 0.09 0.02 0.56 -0.75 4.49 4.40 2dhaA19 SER 257 HB2 0.06 -0.00 0.14 -0.04 3.95 4.11 2dhaA19 SER 257 HB3 0.05 0.02 0.18 -0.04 3.93 4.14 2dhaA19 SER 258 H 0.04 0.67 -0.21 -0.55 8.46 8.42 2dhaA19 SER 258 HA 0.02 0.13 0.72 -0.75 4.49 4.61 2dhaA19 SER 258 HB2 0.01 0.07 0.04 -0.04 3.95 4.03 2dhaA19 SER 258 HB3 0.00 -0.02 0.19 -0.04 3.93 4.07 2dhaA19 ALA 259 H 0.04 0.30 -0.64 -0.55 8.40 7.56 2dhaA19 ALA 259 HA -0.02 0.17 0.74 -0.75 4.34 4.48 2dhaA19 ALA 259 HB3 0.05 0.00 0.12 -0.04 1.41 1.54 2dhaA19 SER 260 H -0.00 0.45 0.09 -0.55 8.46 8.46 2dhaA19 SER 260 HA 0.00 0.10 0.77 -0.75 4.49 4.61 2dhaA19 SER 260 HB2 0.01 0.02 -0.29 -0.04 3.95 3.65 2dhaA19 SER 260 HB3 0.00 0.02 -0.07 -0.04 3.93 3.84 2dhaA19 GLY 261 H -0.00 0.18 -0.01 -0.55 8.43 8.05 2dhaA19 GLY 261 HA2 -0.01 0.05 0.30 -0.51 4.01 3.84 2dhaA19 GLY 261 HA3 -0.01 0.23 0.56 -0.51 4.01 4.29 2dhaA19 PRO 262 HA -0.01 0.02 -0.56 -0.51 4.44 3.38 2dhaA19 PRO 262 HB2 -0.02 0.03 -0.09 -0.04 2.28 2.16 2dhaA19 PRO 262 HB3 -0.01 0.06 -0.05 -0.04 2.02 1.98 2dhaA19 PRO 262 HG2 -0.02 -0.04 0.02 -0.04 2.03 1.95 2dhaA19 PRO 262 HG3 -0.02 0.07 0.04 -0.04 2.03 2.08 2dhaA19 PRO 262 HD2 -0.01 0.11 0.31 -0.04 3.68 4.05 2dhaA19 PRO 262 HD3 -0.01 0.11 0.17 -0.04 3.65 3.87 2dhaA19 SER 263 H -0.01 0.15 -0.23 -0.55 8.46 7.82 2dhaA19 SER 263 HA -0.01 0.01 0.23 -0.75 4.49 3.97 2dhaA19 SER 263 HB2 -0.01 -0.09 -0.01 -0.04 3.95 3.79 2dhaA19 SER 263 HB3 -0.01 0.15 0.14 -0.04 3.93 4.17 2dhaA19 SER 264 H -0.02 -0.05 -0.47 -0.55 8.46 7.38 2dhaA19 SER 264 HA -0.03 0.13 0.47 -0.75 4.49 4.31 2dhaA19 SER 264 HB2 -0.03 0.01 0.00 -0.04 3.95 3.89 2dhaA19 SER 264 HB3 -0.02 -0.06 0.13 -0.04 3.93 3.94 2dhaA19 GLY 265 H -0.02 0.34 0.25 -0.55 8.43 8.46 2dhaA19 GLY 265 HA2 -0.01 0.01 0.17 -0.51 4.01 3.67 2dhaA19 GLY 265 HA3 -0.01 0.21 0.72 -0.51 4.01 4.42