============================================================================= 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 -4.062 2.929 4.167 -99.200 -91.000 PHE 33 1.000 3.052 -14.255 -4.726 -99.200 -91.000 PHE 43 1.000 10.665 -1.144 1.704 -99.200 -91.000 PHE 44 1.000 8.008 2.156 2.752 -99.200 -91.000 HIS 47 0.900 15.948 9.693 7.108 -99.200 -91.000 PHE 59 1.000 0.643 -5.873 3.615 -99.200 -91.000 TYR 62 0.840 -6.872 -11.317 -7.061 -99.200 -91.000 PHE 72 1.000 -3.215 1.269 -2.500 -99.200 -91.000 PHE 75 1.000 5.153 6.552 3.936 -99.200 -91.000 TYR 80 0.840 8.132 11.550 8.697 -99.200 -91.000 HIS 88 0.900 11.312 2.758 -8.766 -99.200 -91.000 TYR 96 0.840 15.909 -6.933 -7.826 -99.200 -91.000 PHE 100 1.000 5.670 2.651 -9.561 -99.200 -91.000 PHE 114 1.000 -5.976 -5.769 -8.038 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dhaA11 GLY 143 HA2 0.01 -0.03 0.12 -0.51 4.01 3.59 2dhaA11 GLY 143 HA3 0.01 -0.04 0.14 -0.51 4.01 3.60 2dhaA11 SER 144 H 0.01 0.04 0.07 -0.55 8.46 8.04 2dhaA11 SER 144 HA 0.01 0.20 0.77 -0.75 4.49 4.72 2dhaA11 SER 144 HB2 0.01 -0.06 0.17 -0.04 3.95 4.03 2dhaA11 SER 144 HB3 0.01 0.01 -0.00 -0.04 3.93 3.91 2dhaA11 SER 145 H 0.01 0.04 0.13 -0.55 8.46 8.09 2dhaA11 SER 145 HA 0.01 0.13 0.76 -0.75 4.49 4.63 2dhaA11 SER 145 HB2 0.01 -0.03 0.09 -0.04 3.95 3.97 2dhaA11 SER 145 HB3 0.01 -0.01 0.11 -0.04 3.93 4.00 2dhaA11 GLY 146 H 0.01 0.21 0.19 -0.55 8.43 8.29 2dhaA11 GLY 146 HA2 0.01 0.20 0.73 -0.51 4.01 4.44 2dhaA11 GLY 146 HA3 0.01 -0.00 0.21 -0.51 4.01 3.72 2dhaA11 SER 147 H 0.01 0.20 0.10 -0.55 8.46 8.23 2dhaA11 SER 147 HA 0.02 0.18 0.93 -0.75 4.49 4.87 2dhaA11 SER 147 HB2 0.02 -0.00 -0.13 -0.04 3.95 3.79 2dhaA11 SER 147 HB3 0.02 -0.01 0.02 -0.04 3.93 3.92 2dhaA11 SER 148 H 0.02 0.19 0.09 -0.55 8.46 8.22 2dhaA11 SER 148 HA 0.02 -0.09 0.31 -0.75 4.49 3.97 2dhaA11 SER 148 HB2 0.02 -0.06 0.15 -0.04 3.95 4.02 2dhaA11 SER 148 HB3 0.03 0.06 0.23 -0.04 3.93 4.20 2dhaA11 GLY 149 H 0.01 -0.00 0.19 -0.55 8.43 8.08 2dhaA11 GLY 149 HA2 0.01 0.18 0.75 -0.51 4.01 4.44 2dhaA11 GLY 149 HA3 0.01 -0.07 0.45 -0.51 4.01 3.89 2dhaA11 GLY 150 H 0.01 0.13 0.10 -0.55 8.43 8.12 2dhaA11 GLY 150 HA2 0.01 0.14 0.78 -0.51 4.01 4.44 2dhaA11 GLY 150 HA3 0.01 0.00 0.37 -0.51 4.01 3.88 2dhaA11 GLY 151 H 0.01 0.24 0.02 -0.55 8.43 8.15 2dhaA11 GLY 151 HA2 0.01 -0.04 0.29 -0.51 4.01 3.76 2dhaA11 GLY 151 HA3 0.01 0.25 0.84 -0.51 4.01 4.59 2dhaA11 THR 152 H 0.00 0.08 0.06 -0.55 8.28 7.88 2dhaA11 THR 152 HA 0.00 -0.02 0.31 -0.75 4.39 3.92 2dhaA11 THR 152 HB 0.01 0.06 -0.05 -0.04 4.32 4.30 2dhaA11 THR 152 HG23 -0.01 0.00 -0.06 -0.04 1.22 1.11 2dhaA11 SER 153 H -0.00 0.05 0.12 -0.55 8.46 8.08 2dhaA11 SER 153 HA 0.01 0.10 0.32 -0.75 4.49 4.16 2dhaA11 SER 153 HB2 -0.00 0.11 0.15 -0.04 3.95 4.16 2dhaA11 SER 153 HB3 -0.00 -0.26 0.05 -0.04 3.93 3.68 2dhaA11 ASN 154 H 0.01 0.15 0.10 -0.55 8.53 8.25 2dhaA11 ASN 154 HA 0.02 0.15 0.38 -0.75 4.76 4.55 2dhaA11 ASN 154 HB2 0.02 0.12 -0.03 -0.04 2.88 2.95 2dhaA11 ASN 154 HB3 0.01 0.05 0.07 -0.04 2.79 2.88 2dhaA11 ASN 154 HD21 0.02 0.17 -0.17 -0.04 7.03 7.01 2dhaA11 ASN 154 HD22 0.02 -0.02 -0.16 -0.04 7.74 7.54 2dhaA11 GLU 155 H 0.02 -0.00 -0.25 -0.55 8.60 7.82 2dhaA11 GLU 155 HA 0.04 0.20 0.51 -0.75 4.29 4.29 2dhaA11 GLU 155 HB2 0.04 0.05 -0.06 -0.04 2.09 2.08 2dhaA11 GLU 155 HB3 0.03 0.13 0.07 -0.04 1.99 2.19 2dhaA11 GLU 155 HG2 0.02 0.02 0.05 -0.04 2.34 2.39 2dhaA11 GLU 155 HG3 0.01 -0.28 0.04 -0.04 2.34 2.07 2dhaA11 VAL 156 H 0.01 0.02 -0.20 -0.55 8.24 7.52 2dhaA11 VAL 156 HA 0.01 0.07 0.24 -0.75 4.13 3.70 2dhaA11 VAL 156 HB -0.01 0.07 -0.02 -0.04 2.12 2.12 2dhaA11 VAL 156 HG13 -0.02 0.01 -0.18 -0.04 0.97 0.73 2dhaA11 VAL 156 HG23 -0.09 -0.01 -0.02 -0.04 0.95 0.79 2dhaA11 ALA 157 H 0.03 0.35 -0.72 -0.55 8.40 7.52 2dhaA11 ALA 157 HA 0.03 -0.00 0.26 -0.75 4.34 3.88 2dhaA11 ALA 157 HB3 0.02 0.07 0.03 -0.04 1.41 1.49 2dhaA11 GLN 158 H 0.05 0.35 -0.06 -0.55 8.47 8.26 2dhaA11 GLN 158 HA 0.02 0.01 0.37 -0.75 4.36 4.00 2dhaA11 GLN 158 HB2 0.06 0.12 0.06 -0.04 2.15 2.35 2dhaA11 GLN 158 HB3 0.02 -0.03 0.05 -0.04 2.02 2.03 2dhaA11 GLN 158 HG2 0.03 0.03 0.13 -0.04 2.40 2.55 2dhaA11 GLN 158 HG3 0.03 0.03 0.06 -0.04 2.39 2.47 2dhaA11 GLN 158 HE21 0.01 0.03 0.01 -0.04 6.97 6.99 2dhaA11 GLN 158 HE22 0.01 -0.02 -0.00 -0.04 7.69 7.63 2dhaA11 PHE 159 H 0.17 0.27 -0.65 -0.55 8.34 7.59 2dhaA11 PHE 159 HA -0.02 0.07 0.36 -0.75 4.62 4.28 2dhaA11 PHE 159 HB2 -0.00 0.03 -0.07 -0.04 3.15 3.07 2dhaA11 PHE 159 HB3 -0.02 0.10 0.06 -0.04 3.06 3.16 2dhaA11 PHE 159 HD2 -0.03 0.08 -0.36 -0.04 7.28 6.93 2dhaA11 PHE 159 HE2 -0.05 -0.05 -0.35 -0.04 7.38 6.89 2dhaA11 PHE 159 HZ 0.04 -0.06 -0.61 -0.04 7.32 6.65 2dhaA11 LEU 160 H 0.13 0.61 -0.08 -0.55 8.37 8.49 2dhaA11 LEU 160 HA 0.02 0.07 0.67 -0.75 4.35 4.35 2dhaA11 LEU 160 HB2 0.05 0.10 0.07 -0.04 1.64 1.81 2dhaA11 LEU 160 HB3 0.03 -0.07 0.03 -0.04 1.64 1.58 2dhaA11 LEU 160 HG 0.18 0.04 -0.09 -0.04 1.64 1.73 2dhaA11 LEU 160 HD13 0.00 -0.03 -0.07 -0.04 0.93 0.79 2dhaA11 LEU 160 HD23 0.06 -0.02 -0.01 -0.04 0.89 0.89 2dhaA11 SER 161 H 0.02 0.46 -0.11 -0.55 8.46 8.28 2dhaA11 SER 161 HA -0.01 -0.04 0.29 -0.75 4.49 3.99 2dhaA11 SER 161 HB2 0.01 0.05 0.01 -0.04 3.95 3.98 2dhaA11 SER 161 HB3 -0.01 0.06 0.01 -0.04 3.93 3.95 2dhaA11 LYS 162 H -0.07 0.20 -0.53 -0.55 8.42 7.47 2dhaA11 LYS 162 HA -0.05 -0.07 0.31 -0.75 4.32 3.76 2dhaA11 LYS 162 HB2 -0.15 0.04 -0.05 -0.04 1.87 1.67 2dhaA11 LYS 162 HB3 -0.09 -0.03 -0.10 -0.04 1.79 1.52 2dhaA11 LYS 162 HG2 -0.11 0.17 0.01 -0.04 1.46 1.48 2dhaA11 LYS 162 HG3 -0.21 -0.01 -0.02 -0.04 1.46 1.18 2dhaA11 LYS 162 HD2 -0.08 -0.05 -0.05 -0.04 1.69 1.47 2dhaA11 LYS 162 HD3 -0.06 -0.03 -0.05 -0.04 1.68 1.50 2dhaA11 LYS 162 HE2 -0.07 0.08 -0.08 -0.04 2.99 2.87 2dhaA11 LYS 162 HE3 -0.11 0.03 -0.10 -0.04 2.99 2.77 2dhaA11 GLU 163 H -0.03 0.09 0.19 -0.55 8.60 8.30 2dhaA11 GLU 163 HA -0.02 0.15 0.91 -0.75 4.29 4.57 2dhaA11 GLU 163 HB2 -0.01 -0.05 0.04 -0.04 2.09 2.03 2dhaA11 GLU 163 HB3 -0.01 0.09 0.09 -0.04 1.99 2.11 2dhaA11 GLU 163 HG2 -0.02 0.05 0.13 -0.04 2.34 2.47 2dhaA11 GLU 163 HG3 -0.01 -0.02 0.14 -0.04 2.34 2.41 2dhaA11 ASN 164 H -0.01 0.13 0.21 -0.55 8.53 8.31 2dhaA11 ASN 164 HA -0.00 -0.04 0.39 -0.75 4.76 4.35 2dhaA11 ASN 164 HB2 -0.00 0.21 0.40 -0.04 2.88 3.45 2dhaA11 ASN 164 HB3 -0.00 -0.07 0.23 -0.04 2.79 2.91 2dhaA11 ASN 164 HD21 -0.01 -0.00 0.07 -0.04 7.03 7.05 2dhaA11 ASN 164 HD22 -0.01 0.01 -0.02 -0.04 7.74 7.69 2dhaA11 GLN 165 H -0.02 0.07 0.01 -0.55 8.47 7.99 2dhaA11 GLN 165 HA 0.02 0.51 0.99 -0.75 4.36 5.12 2dhaA11 GLN 165 HB2 -0.07 0.03 -0.21 -0.04 2.15 1.86 2dhaA11 GLN 165 HB3 -0.07 -0.10 -0.07 -0.04 2.02 1.74 2dhaA11 GLN 165 HG2 -0.09 -0.08 -0.18 -0.04 2.40 2.01 2dhaA11 GLN 165 HG3 -0.02 0.06 -0.20 -0.04 2.39 2.19 2dhaA11 GLN 165 HE21 0.02 0.10 0.18 -0.04 6.97 7.22 2dhaA11 GLN 165 HE22 -0.00 0.01 0.00 -0.04 7.69 7.65 2dhaA11 VAL 166 H 0.09 0.66 0.21 -0.55 8.24 8.66 2dhaA11 VAL 166 HA 0.04 0.14 0.95 -0.75 4.13 4.50 2dhaA11 VAL 166 HB 0.10 -0.06 -0.06 -0.04 2.12 2.07 2dhaA11 VAL 166 HG13 0.00 0.03 -0.07 -0.04 0.97 0.89 2dhaA11 VAL 166 HG23 0.02 -0.00 -0.27 -0.04 0.95 0.66 2dhaA11 ILE 167 H 0.07 0.18 0.20 -0.55 8.25 8.16 2dhaA11 ILE 167 HA 0.18 0.51 1.03 -0.75 4.18 5.15 2dhaA11 ILE 167 HB 0.09 -0.13 -0.26 -0.04 1.89 1.55 2dhaA11 ILE 167 HG12 0.09 0.14 -0.17 -0.04 1.49 1.50 2dhaA11 ILE 167 HG13 0.02 -0.06 -0.32 -0.04 1.21 0.81 2dhaA11 ILE 167 HG23 0.25 -0.01 -0.17 -0.04 0.93 0.97 2dhaA11 ILE 167 HD13 0.06 -0.03 -0.17 -0.04 0.88 0.70 2dhaA11 VAL 168 H 0.27 0.39 0.27 -0.55 8.24 8.63 2dhaA11 VAL 168 HA 0.15 0.09 1.02 -0.75 4.13 4.63 2dhaA11 VAL 168 HB 0.17 -0.03 -0.04 -0.04 2.12 2.18 2dhaA11 VAL 168 HG13 0.06 0.04 -0.16 -0.04 0.97 0.86 2dhaA11 VAL 168 HG23 0.04 0.04 -0.31 -0.04 0.95 0.68 2dhaA11 ARG 169 H 0.17 0.61 0.19 -0.55 8.46 8.88 2dhaA11 ARG 169 HA -0.09 0.19 0.87 -0.75 4.34 4.56 2dhaA11 ARG 169 HB2 0.29 -0.09 -0.01 -0.04 1.90 2.05 2dhaA11 ARG 169 HB3 0.21 0.02 0.12 -0.04 1.80 2.11 2dhaA11 ARG 169 HG2 0.03 -0.01 -0.26 -0.04 1.67 1.39 2dhaA11 ARG 169 HG3 -0.24 0.04 -0.02 -0.04 1.67 1.41 2dhaA11 ARG 169 HD2 0.23 -0.04 -0.08 -0.04 3.22 3.29 2dhaA11 ARG 169 HD3 0.13 0.00 -0.07 -0.04 3.22 3.25 2dhaA11 MET 170 H -0.28 0.74 0.35 -0.55 8.47 8.73 2dhaA11 MET 170 HA -0.04 0.20 0.78 -0.75 4.52 4.71 2dhaA11 MET 170 HB2 -0.22 -0.06 -0.05 -0.04 2.15 1.78 2dhaA11 MET 170 HB3 -0.15 0.04 -0.13 -0.04 2.03 1.75 2dhaA11 MET 170 HG2 0.06 0.09 -0.13 -0.04 2.63 2.62 2dhaA11 MET 170 HG3 0.03 -0.04 -0.26 -0.04 2.56 2.25 2dhaA11 MET 170 HE3 -0.35 0.01 -0.16 -0.04 2.10 1.56 2dhaA11 ARG 171 H -0.02 0.44 0.17 -0.55 8.46 8.50 2dhaA11 ARG 171 HA -0.06 0.11 0.85 -0.75 4.34 4.49 2dhaA11 ARG 171 HB2 0.06 0.03 -0.10 -0.04 1.90 1.85 2dhaA11 ARG 171 HB3 0.20 0.00 -0.05 -0.04 1.80 1.92 2dhaA11 ARG 171 HG2 0.12 -0.01 -0.29 -0.04 1.67 1.44 2dhaA11 ARG 171 HG3 0.05 -0.03 -0.08 -0.04 1.67 1.56 2dhaA11 ARG 171 HD2 0.18 -0.01 -0.08 -0.04 3.22 3.27 2dhaA11 ARG 171 HD3 0.10 0.01 -0.07 -0.04 3.22 3.23 2dhaA11 GLY 172 H -0.04 0.16 0.02 -0.55 8.43 8.03 2dhaA11 GLY 172 HA2 -0.06 0.03 0.28 -0.51 4.01 3.75 2dhaA11 GLY 172 HA3 -0.02 0.16 0.72 -0.51 4.01 4.36 2dhaA11 LEU 173 H -0.10 0.16 -0.09 -0.55 8.37 7.79 2dhaA11 LEU 173 HA -0.11 0.11 0.43 -0.75 4.35 4.02 2dhaA11 LEU 173 HB2 -0.06 0.34 0.05 -0.04 1.64 1.93 2dhaA11 LEU 173 HB3 0.01 0.04 -0.19 -0.04 1.64 1.46 2dhaA11 LEU 173 HG -0.14 -0.07 -0.30 -0.04 1.64 1.08 2dhaA11 LEU 173 HD13 -0.20 -0.01 -0.25 -0.04 0.93 0.43 2dhaA11 LEU 173 HD23 -0.18 -0.01 -0.16 -0.04 0.89 0.50 2dhaA11 PRO 174 HA -0.27 0.04 0.35 -0.51 4.44 4.04 2dhaA11 PRO 174 HB2 -0.04 -0.33 0.14 -0.04 2.28 2.01 2dhaA11 PRO 174 HB3 -0.06 0.08 0.10 -0.04 2.02 2.10 2dhaA11 PRO 174 HG2 -0.06 0.04 0.07 -0.04 2.03 2.04 2dhaA11 PRO 174 HG3 -0.08 0.12 0.07 -0.04 2.03 2.10 2dhaA11 PRO 174 HD2 -0.09 -0.01 0.14 -0.04 3.68 3.68 2dhaA11 PRO 174 HD3 -0.10 0.39 0.24 -0.04 3.65 4.13 2dhaA11 PHE 175 H -0.63 0.14 0.17 -0.55 8.34 7.47 2dhaA11 PHE 175 HA 0.02 0.09 0.32 -0.75 4.62 4.30 2dhaA11 PHE 175 HB2 0.01 -0.06 0.05 -0.04 3.15 3.11 2dhaA11 PHE 175 HB3 0.01 0.02 0.08 -0.04 3.06 3.13 2dhaA11 PHE 175 HD2 0.03 0.00 0.06 -0.04 7.28 7.33 2dhaA11 PHE 175 HE2 0.04 0.04 0.01 -0.04 7.38 7.43 2dhaA11 PHE 175 HZ 0.04 -0.01 0.01 -0.04 7.32 7.32 2dhaA11 THR 176 H 0.09 -0.11 -0.68 -0.55 8.28 7.02 2dhaA11 THR 176 HA 0.03 0.08 0.50 -0.75 4.39 4.25 2dhaA11 THR 176 HB 0.01 -0.02 -0.05 -0.04 4.32 4.21 2dhaA11 THR 176 HG23 0.06 -0.01 -0.03 -0.04 1.22 1.20 2dhaA11 ALA 177 H -0.00 -0.04 -0.07 -0.55 8.40 7.74 2dhaA11 ALA 177 HA -0.00 -0.14 0.31 -0.75 4.34 3.75 2dhaA11 ALA 177 HB3 0.01 -0.02 -0.01 -0.04 1.41 1.35 2dhaA11 THR 178 H -0.00 -0.01 0.18 -0.55 8.28 7.89 2dhaA11 THR 178 HA -0.68 0.32 0.83 -0.75 4.39 4.11 2dhaA11 THR 178 HB -0.25 -0.19 0.18 -0.04 4.32 4.03 2dhaA11 THR 178 HG23 -0.22 0.14 -0.02 -0.04 1.22 1.08 2dhaA11 ALA 179 H -0.37 0.28 0.14 -0.55 8.40 7.90 2dhaA11 ALA 179 HA 0.50 0.09 0.33 -0.75 4.34 4.51 2dhaA11 ALA 179 HB3 0.19 0.05 0.11 -0.04 1.41 1.73 2dhaA11 GLU 180 H 0.02 0.15 -0.18 -0.55 8.60 8.04 2dhaA11 GLU 180 HA 0.05 0.05 0.35 -0.75 4.29 3.98 2dhaA11 GLU 180 HB2 0.01 0.03 0.08 -0.04 2.09 2.16 2dhaA11 GLU 180 HB3 0.00 0.00 -0.01 -0.04 1.99 1.95 2dhaA11 GLU 180 HG2 0.01 0.04 -0.02 -0.04 2.34 2.32 2dhaA11 GLU 180 HG3 0.02 0.03 -0.18 -0.04 2.34 2.17 2dhaA11 GLU 181 H 0.06 0.23 -0.56 -0.55 8.60 7.78 2dhaA11 GLU 181 HA 0.04 0.10 0.50 -0.75 4.29 4.18 2dhaA11 GLU 181 HB2 0.03 -0.20 0.14 -0.04 2.09 2.01 2dhaA11 GLU 181 HB3 0.05 0.11 0.04 -0.04 1.99 2.15 2dhaA11 GLU 181 HG2 0.02 0.03 -0.07 -0.04 2.34 2.28 2dhaA11 GLU 181 HG3 0.03 0.01 0.03 -0.04 2.34 2.37 2dhaA11 VAL 182 H 0.14 0.42 -0.03 -0.55 8.24 8.22 2dhaA11 VAL 182 HA 0.06 0.05 0.39 -0.75 4.13 3.87 2dhaA11 VAL 182 HB 0.16 0.07 0.08 -0.04 2.12 2.39 2dhaA11 VAL 182 HG13 0.31 -0.02 -0.17 -0.04 0.97 1.05 2dhaA11 VAL 182 HG23 0.03 0.02 -0.14 -0.04 0.95 0.81 2dhaA11 VAL 183 H 0.11 0.63 -0.14 -0.55 8.24 8.29 2dhaA11 VAL 183 HA 0.09 -0.03 0.26 -0.75 4.13 3.70 2dhaA11 VAL 183 HB 0.06 0.18 0.03 -0.04 2.12 2.35 2dhaA11 VAL 183 HG13 0.03 -0.01 -0.11 -0.04 0.97 0.85 2dhaA11 VAL 183 HG23 0.06 -0.04 -0.07 -0.04 0.95 0.86 2dhaA11 ALA 184 H 0.08 0.26 -0.54 -0.55 8.40 7.65 2dhaA11 ALA 184 HA 0.04 0.07 0.53 -0.75 4.34 4.24 2dhaA11 ALA 184 HB3 0.03 0.03 0.03 -0.04 1.41 1.46 2dhaA11 PHE 185 H 0.14 0.32 -0.03 -0.55 8.34 8.21 2dhaA11 PHE 185 HA -0.16 0.00 0.35 -0.75 4.62 4.06 2dhaA11 PHE 185 HB2 -0.19 0.02 0.11 -0.04 3.15 3.05 2dhaA11 PHE 185 HB3 -0.41 0.01 0.19 -0.04 3.06 2.81 2dhaA11 PHE 185 HD2 -1.71 -0.02 -0.13 -0.04 7.28 5.37 2dhaA11 PHE 185 HE2 -0.34 -0.02 -0.15 -0.04 7.38 6.83 2dhaA11 PHE 185 HZ -0.13 0.05 -0.10 -0.04 7.32 7.10 2dhaA11 PHE 186 H 0.20 0.43 -0.16 -0.55 8.34 8.26 2dhaA11 PHE 186 HA 0.05 0.11 0.75 -0.75 4.62 4.77 2dhaA11 PHE 186 HB2 0.17 -0.03 0.01 -0.04 3.15 3.26 2dhaA11 PHE 186 HB3 0.33 0.11 0.10 -0.04 3.06 3.56 2dhaA11 PHE 186 HD2 0.22 0.01 -0.05 -0.04 7.28 7.41 2dhaA11 PHE 186 HE2 0.22 0.05 -0.10 -0.04 7.38 7.51 2dhaA11 PHE 186 HZ 0.19 -0.01 -0.15 -0.04 7.32 7.31 2dhaA11 GLY 187 H 0.15 0.17 -0.37 -0.55 8.43 7.83 2dhaA11 GLY 187 HA2 0.07 -0.13 0.18 -0.51 4.01 3.62 2dhaA11 GLY 187 HA3 0.06 0.09 0.38 -0.51 4.01 4.03 2dhaA11 GLN 188 H 0.04 0.18 -1.06 -0.55 8.47 7.08 2dhaA11 GLN 188 HA 0.03 0.01 0.33 -0.75 4.36 3.98 2dhaA11 GLN 188 HB2 0.01 -0.08 0.13 -0.04 2.15 2.17 2dhaA11 GLN 188 HB3 0.01 -0.03 0.01 -0.04 2.02 1.97 2dhaA11 GLN 188 HG2 -0.06 0.25 0.00 -0.04 2.40 2.56 2dhaA11 GLN 188 HG3 -0.12 0.01 0.06 -0.04 2.39 2.30 2dhaA11 GLN 188 HE21 -0.00 0.02 -0.09 -0.04 6.97 6.85 2dhaA11 GLN 188 HE22 -0.01 -0.06 -0.03 -0.04 7.69 7.55 2dhaA11 HIS 189 H 0.16 0.12 0.04 -0.55 8.41 8.19 2dhaA11 HIS 189 HA 0.06 0.21 0.88 -0.75 4.63 5.03 2dhaA11 HIS 189 HB2 0.03 -0.04 -0.03 -0.04 3.26 3.19 2dhaA11 HIS 189 HB3 0.07 0.03 -0.02 -0.04 3.20 3.23 2dhaA11 HIS 189 HD2 0.04 0.08 0.08 -0.04 6.97 7.13 2dhaA11 HIS 189 HE1 0.02 -0.04 0.03 -0.04 7.75 7.73 2dhaA11 CYS 190 H 0.18 0.45 -0.03 -0.55 8.50 8.56 2dhaA11 CYS 190 HA 0.18 0.13 0.86 -0.75 4.58 5.00 2dhaA11 CYS 190 HB2 0.41 -0.03 0.13 -0.04 2.97 3.44 2dhaA11 CYS 190 HB3 0.37 -0.10 -0.07 -0.04 2.97 3.14 2dhaA11 PRO 191 HA -0.02 0.04 0.35 -0.51 4.44 4.29 2dhaA11 PRO 191 HB2 -0.19 -0.01 -0.07 -0.04 2.28 1.96 2dhaA11 PRO 191 HB3 -0.10 0.11 0.03 -0.04 2.02 2.02 2dhaA11 PRO 191 HG2 -0.82 -0.10 0.06 -0.04 2.03 1.13 2dhaA11 PRO 191 HG3 -0.27 0.07 -0.01 -0.04 2.03 1.78 2dhaA11 PRO 191 HD2 -0.44 0.05 0.08 -0.04 3.68 3.33 2dhaA11 PRO 191 HD3 -0.09 0.23 -0.34 -0.04 3.65 3.41 2dhaA11 ILE 192 H -0.06 0.13 0.15 -0.55 8.25 7.91 2dhaA11 ILE 192 HA -0.41 0.22 0.64 -0.75 4.18 3.88 2dhaA11 ILE 192 HB -0.10 -0.16 0.07 -0.04 1.89 1.66 2dhaA11 ILE 192 HG12 -0.63 0.12 0.01 -0.04 1.49 0.95 2dhaA11 ILE 192 HG13 -0.09 0.06 -0.02 -0.04 1.21 1.12 2dhaA11 ILE 192 HG23 -0.25 -0.03 0.03 -0.04 0.93 0.64 2dhaA11 ILE 192 HD13 0.10 -0.00 -0.18 -0.04 0.88 0.76 2dhaA11 THR 193 H -0.25 0.27 -0.02 -0.55 8.28 7.73 2dhaA11 THR 193 HA -0.10 0.07 0.43 -0.75 4.39 4.03 2dhaA11 THR 193 HB -0.15 0.02 0.06 -0.04 4.32 4.20 2dhaA11 THR 193 HG23 -0.07 0.03 -0.13 -0.04 1.22 1.01 2dhaA11 GLY 194 H -0.07 0.28 0.24 -0.55 8.43 8.34 2dhaA11 GLY 194 HA2 -0.03 0.04 0.32 -0.51 4.01 3.83 2dhaA11 GLY 194 HA3 -0.04 0.19 0.62 -0.51 4.01 4.26 2dhaA11 GLY 195 H -0.07 0.26 -0.73 -0.55 8.43 7.35 2dhaA11 GLY 195 HA2 -0.02 0.08 0.23 -0.51 4.01 3.79 2dhaA11 GLY 195 HA3 -0.00 0.07 0.47 -0.51 4.01 4.03 2dhaA11 LYS 196 H 0.02 0.21 0.16 -0.55 8.42 8.26 2dhaA11 LYS 196 HA 0.08 0.01 0.22 -0.75 4.32 3.88 2dhaA11 LYS 196 HB2 0.05 0.00 0.01 -0.04 1.87 1.89 2dhaA11 LYS 196 HB3 0.04 -0.02 0.05 -0.04 1.79 1.81 2dhaA11 LYS 196 HG2 0.02 0.01 0.10 -0.04 1.46 1.55 2dhaA11 LYS 196 HG3 0.03 0.08 -0.12 -0.04 1.46 1.40 2dhaA11 LYS 196 HD2 0.02 -0.03 -0.00 -0.04 1.69 1.63 2dhaA11 LYS 196 HD3 0.01 0.04 -0.01 -0.04 1.68 1.68 2dhaA11 LYS 196 HE2 0.03 -0.01 -0.10 -0.04 2.99 2.87 2dhaA11 LYS 196 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 2dhaA11 GLU 197 H 0.02 0.22 -0.82 -0.55 8.60 7.47 2dhaA11 GLU 197 HA 0.06 0.11 0.49 -0.75 4.29 4.19 2dhaA11 GLU 197 HB2 0.00 0.08 -0.03 -0.04 2.09 2.10 2dhaA11 GLU 197 HB3 0.01 0.04 -0.09 -0.04 1.99 1.91 2dhaA11 GLU 197 HG2 0.02 -0.06 -0.06 -0.04 2.34 2.20 2dhaA11 GLU 197 HG3 0.01 0.00 -0.00 -0.04 2.34 2.31 2dhaA11 GLY 198 H -0.01 0.24 -0.56 -0.55 8.43 7.55 2dhaA11 GLY 198 HA2 -0.10 0.15 0.55 -0.51 4.01 4.10 2dhaA11 GLY 198 HA3 -0.12 -0.01 0.27 -0.51 4.01 3.64 2dhaA11 ILE 199 H 0.17 0.40 -0.85 -0.55 8.25 7.42 2dhaA11 ILE 199 HA 0.23 0.16 0.88 -0.75 4.18 4.70 2dhaA11 ILE 199 HB 0.19 0.07 -0.03 -0.04 1.89 2.08 2dhaA11 ILE 199 HG12 0.03 0.00 -0.10 -0.04 1.49 1.39 2dhaA11 ILE 199 HG13 0.05 0.07 -0.82 -0.04 1.21 0.46 2dhaA11 ILE 199 HG23 -0.08 -0.02 -0.16 -0.04 0.93 0.63 2dhaA11 ILE 199 HD13 0.13 -0.07 -0.19 -0.04 0.88 0.71 2dhaA11 LEU 200 H -0.03 0.77 0.24 -0.55 8.37 8.81 2dhaA11 LEU 200 HA 0.02 0.16 0.90 -0.75 4.35 4.68 2dhaA11 LEU 200 HB2 -0.76 0.07 -0.22 -0.04 1.64 0.69 2dhaA11 LEU 200 HB3 -0.76 -0.05 0.06 -0.04 1.64 0.85 2dhaA11 LEU 200 HG -0.14 0.04 -0.34 -0.04 1.64 1.16 2dhaA11 LEU 200 HD13 -0.07 -0.00 -0.11 -0.04 0.93 0.70 2dhaA11 LEU 200 HD23 -0.39 -0.02 -0.13 -0.04 0.89 0.31 2dhaA11 PHE 201 H 0.26 0.20 0.08 -0.55 8.34 8.33 2dhaA11 PHE 201 HA -0.10 0.09 0.85 -0.75 4.62 4.72 2dhaA11 PHE 201 HB2 -0.03 -0.03 0.12 -0.04 3.15 3.17 2dhaA11 PHE 201 HB3 -0.05 0.12 -0.06 -0.04 3.06 3.03 2dhaA11 PHE 201 HD2 -0.03 0.08 -0.10 -0.04 7.28 7.18 2dhaA11 PHE 201 HE2 -0.02 0.04 -0.21 -0.04 7.38 7.14 2dhaA11 PHE 201 HZ -0.02 -0.01 -0.85 -0.04 7.32 6.40 2dhaA11 VAL 202 H -0.14 0.31 0.18 -0.55 8.24 8.03 2dhaA11 VAL 202 HA -0.09 0.02 0.47 -0.75 4.13 3.78 2dhaA11 VAL 202 HB -0.36 0.02 -0.01 -0.04 2.12 1.73 2dhaA11 VAL 202 HG13 -0.54 0.00 -0.16 -0.04 0.97 0.23 2dhaA11 VAL 202 HG23 -0.14 -0.01 -0.15 -0.04 0.95 0.61 2dhaA11 THR 203 H -0.05 0.20 0.25 -0.55 8.28 8.13 2dhaA11 THR 203 HA -0.01 0.04 1.14 -0.75 4.39 4.80 2dhaA11 THR 203 HB 0.06 -0.02 -0.01 -0.04 4.32 4.31 2dhaA11 THR 203 HG23 0.05 -0.02 -0.23 -0.04 1.22 0.98 2dhaA11 TYR 204 H 0.18 0.55 0.34 -0.55 8.29 8.81 2dhaA11 TYR 204 HA 0.13 0.15 0.37 -0.75 4.56 4.47 2dhaA11 TYR 204 HB2 0.06 -0.11 0.20 -0.04 3.06 3.17 2dhaA11 TYR 204 HB3 0.07 -0.01 0.12 -0.04 2.98 3.13 2dhaA11 TYR 204 HD2 0.11 0.06 -0.04 -0.04 7.15 7.24 2dhaA11 TYR 204 HE2 0.12 0.06 0.00 -0.04 6.85 7.00 2dhaA11 PRO 205 HA 0.08 0.08 0.50 -0.51 4.44 4.59 2dhaA11 PRO 205 HB2 0.08 0.04 0.18 -0.04 2.28 2.54 2dhaA11 PRO 205 HB3 0.08 0.02 0.26 -0.04 2.02 2.34 2dhaA11 PRO 205 HG2 0.14 -0.02 0.07 -0.04 2.03 2.18 2dhaA11 PRO 205 HG3 0.13 0.29 0.26 -0.04 2.03 2.66 2dhaA11 PRO 205 HD2 0.45 0.03 0.25 -0.04 3.68 4.37 2dhaA11 PRO 205 HD3 0.20 0.21 0.13 -0.04 3.65 4.15 2dhaA11 ASP 206 H 0.16 -0.13 -0.79 -0.55 8.40 7.10 2dhaA11 ASP 206 HA 0.04 0.24 0.87 -0.75 4.63 5.03 2dhaA11 ASP 206 HB2 0.03 -0.03 -0.11 -0.04 2.71 2.56 2dhaA11 ASP 206 HB3 0.01 0.03 0.03 -0.04 2.70 2.74 2dhaA11 GLY 207 H 0.11 0.03 -0.12 -0.55 8.43 7.91 2dhaA11 GLY 207 HA2 0.05 0.05 0.25 -0.51 4.01 3.86 2dhaA11 GLY 207 HA3 0.03 0.22 0.92 -0.51 4.01 4.68 2dhaA11 ARG 208 H 0.16 0.08 0.17 -0.55 8.46 8.32 2dhaA11 ARG 208 HA 0.06 0.27 0.82 -0.75 4.34 4.74 2dhaA11 ARG 208 HB2 0.07 -0.14 -0.03 -0.04 1.90 1.76 2dhaA11 ARG 208 HB3 0.09 0.10 -0.08 -0.04 1.80 1.87 2dhaA11 ARG 208 HG2 -0.06 -0.01 -0.05 -0.04 1.67 1.51 2dhaA11 ARG 208 HG3 -0.01 0.12 0.06 -0.04 1.67 1.81 2dhaA11 ARG 208 HD2 0.02 -0.12 -0.92 -0.04 3.22 2.16 2dhaA11 ARG 208 HD3 -0.05 -0.06 -0.22 -0.04 3.22 2.85 2dhaA11 PRO 209 HA 0.11 0.07 0.54 -0.51 4.44 4.65 2dhaA11 PRO 209 HB2 0.29 0.03 0.09 -0.04 2.28 2.66 2dhaA11 PRO 209 HB3 0.12 0.11 0.13 -0.04 2.02 2.34 2dhaA11 PRO 209 HG2 0.11 0.01 0.18 -0.04 2.03 2.29 2dhaA11 PRO 209 HG3 0.09 0.09 0.13 -0.04 2.03 2.30 2dhaA11 PRO 209 HD2 0.04 0.09 0.23 -0.04 3.68 4.00 2dhaA11 PRO 209 HD3 0.05 0.18 0.18 -0.04 3.65 4.01 2dhaA11 THR 210 H 0.03 0.38 0.48 -0.55 8.28 8.62 2dhaA11 THR 210 HA 0.30 0.08 0.50 -0.75 4.39 4.52 2dhaA11 THR 210 HB -0.34 -0.02 0.09 -0.04 4.32 4.00 2dhaA11 THR 210 HG23 -0.78 -0.03 -0.01 -0.04 1.22 0.36 2dhaA11 GLY 211 H 0.03 0.18 -0.10 -0.55 8.43 7.99 2dhaA11 GLY 211 HA2 -0.01 0.15 0.29 -0.51 4.01 3.94 2dhaA11 GLY 211 HA3 0.01 0.17 0.90 -0.51 4.01 4.57 2dhaA11 ASP 212 H -0.17 0.09 -0.23 -0.55 8.40 7.54 2dhaA11 ASP 212 HA -0.18 0.21 0.70 -0.75 4.63 4.60 2dhaA11 ASP 212 HB2 -0.39 0.01 0.14 -0.04 2.71 2.42 2dhaA11 ASP 212 HB3 -0.16 -0.02 0.12 -0.04 2.70 2.60 2dhaA11 ALA 213 H -0.48 0.56 0.42 -0.55 8.40 8.36 2dhaA11 ALA 213 HA -0.42 -0.07 0.64 -0.75 4.34 3.73 2dhaA11 ALA 213 HB3 -0.52 0.05 -0.10 -0.04 1.41 0.80 2dhaA11 PHE 214 H -0.28 0.74 0.38 -0.55 8.34 8.63 2dhaA11 PHE 214 HA -0.04 0.38 1.10 -0.75 4.62 5.31 2dhaA11 PHE 214 HB2 -0.45 -0.01 0.06 -0.04 3.15 2.71 2dhaA11 PHE 214 HB3 0.03 0.01 0.00 -0.04 3.06 3.07 2dhaA11 PHE 214 HD2 -0.12 0.05 -0.17 -0.04 7.28 7.00 2dhaA11 PHE 214 HE2 -0.06 -0.02 -0.14 -0.04 7.38 7.12 2dhaA11 PHE 214 HZ -0.03 0.03 -0.09 -0.04 7.32 7.20 2dhaA11 VAL 215 H 0.26 0.31 0.33 -0.55 8.24 8.59 2dhaA11 VAL 215 HA 0.13 0.24 1.06 -0.75 4.13 4.81 2dhaA11 VAL 215 HB -0.06 -0.04 -0.03 -0.04 2.12 1.95 2dhaA11 VAL 215 HG13 -0.37 0.06 0.06 -0.04 0.97 0.68 2dhaA11 VAL 215 HG23 0.07 -0.01 -0.23 -0.04 0.95 0.74 2dhaA11 LEU 216 H -0.25 0.53 0.32 -0.55 8.37 8.42 2dhaA11 LEU 216 HA -0.18 0.25 0.96 -0.75 4.35 4.62 2dhaA11 LEU 216 HB2 -0.34 0.06 0.20 -0.04 1.64 1.52 2dhaA11 LEU 216 HB3 -0.31 -0.06 0.02 -0.04 1.64 1.26 2dhaA11 LEU 216 HG -1.58 -0.08 -0.26 -0.04 1.64 -0.32 2dhaA11 LEU 216 HD13 -0.58 0.08 0.02 -0.04 0.93 0.41 2dhaA11 LEU 216 HD23 -0.55 0.06 -0.08 -0.04 0.89 0.27 2dhaA11 PHE 217 H -0.01 0.31 0.24 -0.55 8.34 8.33 2dhaA11 PHE 217 HA -0.06 0.12 0.84 -0.75 4.62 4.76 2dhaA11 PHE 217 HB2 -0.03 0.01 0.02 -0.04 3.15 3.12 2dhaA11 PHE 217 HB3 0.06 -0.08 -0.01 -0.04 3.06 2.98 2dhaA11 PHE 217 HD2 -0.06 0.07 -0.31 -0.04 7.28 6.95 2dhaA11 PHE 217 HE2 -0.25 0.04 -0.24 -0.04 7.38 6.90 2dhaA11 PHE 217 HZ -1.49 0.00 -0.15 -0.04 7.32 5.65 2dhaA11 ALA 218 H 0.12 0.25 0.17 -0.55 8.40 8.39 2dhaA11 ALA 218 HA 0.06 0.11 0.44 -0.75 4.34 4.19 2dhaA11 ALA 218 HB3 0.19 0.02 0.14 -0.04 1.41 1.72 2dhaA11 CYS 219 H 0.35 0.08 0.04 -0.55 8.50 8.43 2dhaA11 CYS 219 HA 0.04 0.33 0.72 -0.75 4.58 4.91 2dhaA11 CYS 219 HB2 -0.06 -0.17 0.13 -0.04 2.97 2.82 2dhaA11 CYS 219 HB3 0.00 0.24 0.06 -0.04 2.97 3.23 2dhaA11 GLU 220 H -0.03 0.29 0.13 -0.55 8.60 8.45 2dhaA11 GLU 220 HA -0.07 0.04 0.39 -0.75 4.29 3.89 2dhaA11 GLU 220 HB2 -0.06 0.03 0.06 -0.04 2.09 2.08 2dhaA11 GLU 220 HB3 -0.04 0.07 0.12 -0.04 1.99 2.10 2dhaA11 GLU 220 HG2 -0.04 0.03 0.10 -0.04 2.34 2.39 2dhaA11 GLU 220 HG3 -0.08 -0.03 -0.03 -0.04 2.34 2.16 2dhaA11 GLU 221 H -0.15 0.06 -0.41 -0.55 8.60 7.55 2dhaA11 GLU 221 HA -0.17 0.09 0.32 -0.75 4.29 3.77 2dhaA11 GLU 221 HB2 -0.25 -0.02 0.07 -0.04 2.09 1.84 2dhaA11 GLU 221 HB3 -0.69 0.00 -0.02 -0.04 1.99 1.24 2dhaA11 GLU 221 HG2 -0.34 0.03 -0.01 -0.04 2.34 1.98 2dhaA11 GLU 221 HG3 -0.35 0.07 -0.04 -0.04 2.34 1.99 2dhaA11 TYR 222 H -0.18 0.26 -0.35 -0.55 8.29 7.47 2dhaA11 TYR 222 HA -0.07 0.26 0.71 -0.75 4.56 4.71 2dhaA11 TYR 222 HB2 0.12 -0.08 0.11 -0.04 3.06 3.16 2dhaA11 TYR 222 HB3 0.16 0.06 -0.02 -0.04 2.98 3.14 2dhaA11 TYR 222 HD2 0.00 -0.06 0.12 -0.04 7.15 7.17 2dhaA11 TYR 222 HE2 -0.04 0.03 0.02 -0.04 6.85 6.82 2dhaA11 ALA 223 H -0.13 0.29 0.02 -0.55 8.40 8.03 2dhaA11 ALA 223 HA -1.36 0.10 0.25 -0.75 4.34 2.57 2dhaA11 ALA 223 HB3 -0.27 0.02 -0.05 -0.04 1.41 1.07 2dhaA11 GLN 224 H -0.15 0.54 -0.02 -0.55 8.47 8.29 2dhaA11 GLN 224 HA -0.09 -0.00 0.34 -0.75 4.36 3.86 2dhaA11 GLN 224 HB2 -0.08 0.11 0.04 -0.04 2.15 2.18 2dhaA11 GLN 224 HB3 -0.05 -0.00 -0.02 -0.04 2.02 1.91 2dhaA11 GLN 224 HG2 -0.06 -0.05 0.04 -0.04 2.40 2.29 2dhaA11 GLN 224 HG3 -0.08 0.04 0.09 -0.04 2.39 2.40 2dhaA11 GLN 224 HE21 -0.04 -0.06 -0.01 -0.04 6.97 6.82 2dhaA11 GLN 224 HE22 -0.03 0.02 -0.03 -0.04 7.69 7.61 2dhaA11 ASN 225 H -0.08 0.25 -0.45 -0.55 8.53 7.70 2dhaA11 ASN 225 HA 0.02 0.00 0.39 -0.75 4.76 4.41 2dhaA11 ASN 225 HB2 0.02 0.16 0.15 -0.04 2.88 3.16 2dhaA11 ASN 225 HB3 0.12 -0.03 -0.01 -0.04 2.79 2.83 2dhaA11 ASN 225 HD21 0.08 0.07 0.06 -0.04 7.03 7.19 2dhaA11 ASN 225 HD22 0.08 -0.08 0.05 -0.04 7.74 7.76 2dhaA11 ALA 226 H -0.15 0.40 -0.54 -0.55 8.40 7.56 2dhaA11 ALA 226 HA 0.19 0.06 0.48 -0.75 4.34 4.32 2dhaA11 ALA 226 HB3 -0.29 -0.00 0.01 -0.04 1.41 1.08 2dhaA11 LEU 227 H -0.05 0.45 -0.27 -0.55 8.37 7.95 2dhaA11 LEU 227 HA 0.02 0.01 0.39 -0.75 4.35 4.03 2dhaA11 LEU 227 HB2 -0.02 0.17 0.10 -0.04 1.64 1.85 2dhaA11 LEU 227 HB3 -0.03 -0.06 0.03 -0.04 1.64 1.54 2dhaA11 LEU 227 HG -0.10 0.25 -0.01 -0.04 1.64 1.74 2dhaA11 LEU 227 HD13 -0.04 -0.02 -0.00 -0.04 0.93 0.82 2dhaA11 LEU 227 HD23 -0.04 -0.04 -0.17 -0.04 0.89 0.60 2dhaA11 ARG 228 H 0.03 0.31 -0.30 -0.55 8.46 7.95 2dhaA11 ARG 228 HA 0.05 0.02 0.35 -0.75 4.34 4.00 2dhaA11 ARG 228 HB2 0.04 0.23 0.06 -0.04 1.90 2.19 2dhaA11 ARG 228 HB3 0.03 -0.02 0.08 -0.04 1.80 1.85 2dhaA11 ARG 228 HG2 0.02 -0.04 0.04 -0.04 1.67 1.65 2dhaA11 ARG 228 HG3 0.02 0.04 0.06 -0.04 1.67 1.74 2dhaA11 ARG 228 HD2 0.02 -0.05 0.00 -0.04 3.22 3.15 2dhaA11 ARG 228 HD3 0.03 0.06 0.05 -0.04 3.22 3.32 2dhaA11 LYS 229 H 0.10 0.20 -1.07 -0.55 8.42 7.09 2dhaA11 LYS 229 HA 0.03 0.10 0.50 -0.75 4.32 4.19 2dhaA11 LYS 229 HB2 0.24 0.26 0.02 -0.04 1.87 2.34 2dhaA11 LYS 229 HB3 0.04 -0.12 0.06 -0.04 1.79 1.73 2dhaA11 LYS 229 HG2 -0.14 -0.04 0.00 -0.04 1.46 1.24 2dhaA11 LYS 229 HG3 0.04 0.01 -0.06 -0.04 1.46 1.41 2dhaA11 LYS 229 HD2 0.30 -0.02 0.06 -0.04 1.69 1.98 2dhaA11 LYS 229 HD3 -0.35 -0.06 -0.04 -0.04 1.68 1.19 2dhaA11 LYS 229 HE2 -0.41 0.20 0.09 -0.04 2.99 2.84 2dhaA11 LYS 229 HE3 -0.36 -0.03 0.05 -0.04 2.99 2.60 2dhaA11 HIS 230 H 0.15 0.51 -0.37 -0.55 8.41 8.15 2dhaA11 HIS 230 HA -0.04 -0.15 0.39 -0.75 4.63 4.07 2dhaA11 HIS 230 HB2 -0.04 0.14 0.19 -0.04 3.26 3.51 2dhaA11 HIS 230 HB3 -0.00 0.01 0.03 -0.04 3.20 3.19 2dhaA11 HIS 230 HD2 0.02 -0.01 -0.02 -0.04 6.97 6.91 2dhaA11 HIS 230 HE1 -0.05 -0.04 0.09 -0.04 7.75 7.70 2dhaA11 LYS 231 H -0.09 -0.05 0.38 -0.55 8.42 8.11 2dhaA11 LYS 231 HA -0.09 -0.02 0.31 -0.75 4.32 3.76 2dhaA11 LYS 231 HB2 -0.17 0.21 0.12 -0.04 1.87 1.99 2dhaA11 LYS 231 HB3 -0.10 -0.07 0.18 -0.04 1.79 1.76 2dhaA11 LYS 231 HG2 -1.79 -0.14 -0.28 -0.04 1.46 -0.78 2dhaA11 LYS 231 HG3 -0.43 -0.01 -0.09 -0.04 1.46 0.89 2dhaA11 LYS 231 HD2 -0.23 0.04 -0.01 -0.04 1.69 1.45 2dhaA11 LYS 231 HD3 -0.39 -0.05 -0.00 -0.04 1.68 1.19 2dhaA11 LYS 231 HE2 -0.07 -0.03 -0.01 -0.04 2.99 2.83 2dhaA11 LYS 231 HE3 -0.15 0.00 -0.01 -0.04 2.99 2.79 2dhaA11 ASP 232 H 0.08 0.13 0.01 -0.55 8.40 8.08 2dhaA11 ASP 232 HA 0.04 0.08 0.40 -0.75 4.63 4.39 2dhaA11 ASP 232 HB2 0.27 0.24 0.10 -0.04 2.71 3.28 2dhaA11 ASP 232 HB3 0.40 -0.13 -0.04 -0.04 2.70 2.89 2dhaA11 LEU 233 H 0.02 0.18 0.11 -0.55 8.37 8.14 2dhaA11 LEU 233 HA -0.12 0.33 0.80 -0.75 4.35 4.60 2dhaA11 LEU 233 HB2 -0.09 0.02 0.13 -0.04 1.64 1.65 2dhaA11 LEU 233 HB3 -0.17 -0.15 -0.02 -0.04 1.64 1.25 2dhaA11 LEU 233 HG -0.15 0.23 -0.32 -0.04 1.64 1.35 2dhaA11 LEU 233 HD13 -0.12 -0.01 -0.04 -0.04 0.93 0.72 2dhaA11 LEU 233 HD23 -1.18 -0.02 -0.21 -0.04 0.89 -0.55 2dhaA11 LEU 234 H -0.04 0.69 0.13 -0.55 8.37 8.60 2dhaA11 LEU 234 HA 0.03 0.15 0.99 -0.75 4.35 4.76 2dhaA11 LEU 234 HB2 0.12 0.02 -0.07 -0.04 1.64 1.67 2dhaA11 LEU 234 HB3 -0.04 0.06 0.11 -0.04 1.64 1.73 2dhaA11 LEU 234 HG 0.09 0.02 0.01 -0.04 1.64 1.72 2dhaA11 LEU 234 HD13 -0.04 0.00 -0.11 -0.04 0.93 0.74 2dhaA11 LEU 234 HD23 -0.00 -0.00 -0.27 -0.04 0.89 0.58 2dhaA11 GLY 235 H -0.02 0.21 0.10 -0.55 8.43 8.18 2dhaA11 GLY 235 HA2 -0.03 0.03 0.30 -0.51 4.01 3.81 2dhaA11 GLY 235 HA3 -0.02 0.07 0.37 -0.51 4.01 3.91 2dhaA11 LYS 236 H -0.08 0.03 -0.32 -0.55 8.42 7.50 2dhaA11 LYS 236 HA -0.14 -0.01 0.20 -0.75 4.32 3.62 2dhaA11 LYS 236 HB2 -0.04 0.26 0.31 -0.04 1.87 2.36 2dhaA11 LYS 236 HB3 -0.05 -0.02 0.15 -0.04 1.79 1.82 2dhaA11 LYS 236 HG2 -0.05 -0.03 -0.10 -0.04 1.46 1.24 2dhaA11 LYS 236 HG3 -0.03 -0.03 -0.47 -0.04 1.46 0.89 2dhaA11 LYS 236 HD2 -0.02 0.03 -0.02 -0.04 1.69 1.64 2dhaA11 LYS 236 HD3 -0.03 -0.00 -0.01 -0.04 1.68 1.60 2dhaA11 LYS 236 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.88 2dhaA11 LYS 236 HE3 -0.02 -0.01 -0.06 -0.04 2.99 2.86 2dhaA11 ARG 237 H -0.17 -0.04 -0.27 -0.55 8.46 7.43 2dhaA11 ARG 237 HA -0.09 0.06 0.62 -0.75 4.34 4.18 2dhaA11 ARG 237 HB2 -0.07 0.17 -0.01 -0.04 1.90 1.96 2dhaA11 ARG 237 HB3 -0.06 0.09 -0.02 -0.04 1.80 1.76 2dhaA11 ARG 237 HG2 -0.05 0.20 -0.55 -0.04 1.67 1.23 2dhaA11 ARG 237 HG3 -0.05 -0.15 -0.03 -0.04 1.67 1.40 2dhaA11 ARG 237 HD2 -0.03 -0.03 0.11 -0.04 3.22 3.23 2dhaA11 ARG 237 HD3 -0.02 0.21 0.31 -0.04 3.22 3.68 2dhaA11 TYR 238 H 0.04 0.10 0.11 -0.55 8.29 7.99 2dhaA11 TYR 238 HA -0.02 0.41 0.62 -0.75 4.56 4.82 2dhaA11 TYR 238 HB2 -0.02 -0.06 0.15 -0.04 3.06 3.09 2dhaA11 TYR 238 HB3 -0.04 0.04 0.01 -0.04 2.98 2.95 2dhaA11 TYR 238 HD2 -0.03 0.12 0.04 -0.04 7.15 7.24 2dhaA11 TYR 238 HE2 -0.01 0.01 -0.01 -0.04 6.85 6.79 2dhaA11 ILE 239 H 0.06 0.68 0.17 -0.55 8.25 8.62 2dhaA11 ILE 239 HA -0.00 0.24 0.98 -0.75 4.18 4.65 2dhaA11 ILE 239 HB -0.04 -0.09 -0.04 -0.04 1.89 1.68 2dhaA11 ILE 239 HG12 -0.10 0.20 -0.29 -0.04 1.49 1.27 2dhaA11 ILE 239 HG13 -0.05 0.12 -0.41 -0.04 1.21 0.83 2dhaA11 ILE 239 HG23 -0.14 0.01 -0.16 -0.04 0.93 0.60 2dhaA11 ILE 239 HD13 -0.22 -0.05 -0.11 -0.04 0.88 0.46 2dhaA11 GLU 240 H 0.00 0.51 0.28 -0.55 8.60 8.85 2dhaA11 GLU 240 HA 0.01 -0.07 0.92 -0.75 4.29 4.40 2dhaA11 GLU 240 HB2 0.11 0.05 0.10 -0.04 2.09 2.31 2dhaA11 GLU 240 HB3 -0.23 -0.00 0.09 -0.04 1.99 1.80 2dhaA11 GLU 240 HG2 0.26 0.00 -0.01 -0.04 2.34 2.56 2dhaA11 GLU 240 HG3 0.12 -0.00 0.03 -0.04 2.34 2.44 2dhaA11 LEU 241 H -0.36 0.19 0.25 -0.55 8.37 7.90 2dhaA11 LEU 241 HA -0.19 0.22 0.81 -0.75 4.35 4.43 2dhaA11 LEU 241 HB2 -0.05 0.01 0.06 -0.04 1.64 1.62 2dhaA11 LEU 241 HB3 0.01 -0.02 -0.07 -0.04 1.64 1.51 2dhaA11 LEU 241 HG 0.10 -0.11 -0.70 -0.04 1.64 0.89 2dhaA11 LEU 241 HD13 0.33 0.02 -0.28 -0.04 0.93 0.96 2dhaA11 LEU 241 HD23 0.23 0.00 -0.13 -0.04 0.89 0.95 2dhaA11 PHE 242 H -0.03 0.37 0.17 -0.55 8.34 8.30 2dhaA11 PHE 242 HA -0.03 0.11 0.77 -0.75 4.62 4.71 2dhaA11 PHE 242 HB2 0.02 0.00 0.01 -0.04 3.15 3.15 2dhaA11 PHE 242 HB3 -0.00 0.02 0.07 -0.04 3.06 3.11 2dhaA11 PHE 242 HD2 -0.04 0.02 -0.02 -0.04 7.28 7.20 2dhaA11 PHE 242 HE2 -0.02 -0.01 -0.05 -0.04 7.38 7.27 2dhaA11 PHE 242 HZ 0.11 0.00 -0.02 -0.04 7.32 7.36 2dhaA11 ARG 243 H 0.12 0.14 0.14 -0.55 8.46 8.31 2dhaA11 ARG 243 HA 0.05 0.03 0.48 -0.75 4.34 4.15 2dhaA11 ARG 243 HB2 0.05 -0.01 0.17 -0.04 1.90 2.08 2dhaA11 ARG 243 HB3 0.04 0.04 -0.01 -0.04 1.80 1.82 2dhaA11 ARG 243 HG2 -0.01 0.01 0.03 -0.04 1.67 1.67 2dhaA11 ARG 243 HG3 0.00 -0.00 0.04 -0.04 1.67 1.67 2dhaA11 ARG 243 HD2 0.01 -0.00 0.01 -0.04 3.22 3.19 2dhaA11 ARG 243 HD3 -0.01 -0.01 0.00 -0.04 3.22 3.16 2dhaA11 SER 244 H 0.09 0.42 0.46 -0.55 8.46 8.88 2dhaA11 SER 244 HA 0.11 0.16 0.88 -0.75 4.49 4.88 2dhaA11 SER 244 HB2 0.24 -0.01 -0.15 -0.04 3.95 3.99 2dhaA11 SER 244 HB3 0.22 -0.01 -0.53 -0.04 3.93 3.56 2dhaA11 THR 245 H 0.05 0.14 0.17 -0.55 8.28 8.09 2dhaA11 THR 245 HA 0.03 0.26 0.94 -0.75 4.39 4.86 2dhaA11 THR 245 HB 0.01 -0.02 0.15 -0.04 4.32 4.41 2dhaA11 THR 245 HG23 0.02 0.07 -0.25 -0.04 1.22 1.02 2dhaA11 ALA 246 H 0.00 0.26 0.18 -0.55 8.40 8.30 2dhaA11 ALA 246 HA -0.02 0.11 0.35 -0.75 4.34 4.03 2dhaA11 ALA 246 HB3 -0.01 0.06 0.13 -0.04 1.41 1.55 2dhaA11 ALA 247 H -0.01 0.09 -0.18 -0.55 8.40 7.74 2dhaA11 ALA 247 HA -0.02 0.10 0.38 -0.75 4.34 4.05 2dhaA11 ALA 247 HB3 -0.01 0.03 0.02 -0.04 1.41 1.42 2dhaA11 GLU 248 H -0.02 0.01 -0.27 -0.55 8.60 7.78 2dhaA11 GLU 248 HA 0.01 0.08 0.34 -0.75 4.29 3.96 2dhaA11 GLU 248 HB2 0.03 -0.06 0.16 -0.04 2.09 2.17 2dhaA11 GLU 248 HB3 0.02 0.00 0.15 -0.04 1.99 2.12 2dhaA11 GLU 248 HG2 0.13 0.04 -0.10 -0.04 2.34 2.37 2dhaA11 GLU 248 HG3 0.06 0.03 0.03 -0.04 2.34 2.41 2dhaA11 VAL 249 H -0.18 0.53 -0.14 -0.55 8.24 7.91 2dhaA11 VAL 249 HA -0.82 0.03 0.28 -0.75 4.13 2.87 2dhaA11 VAL 249 HB -0.30 0.15 0.12 -0.04 2.12 2.05 2dhaA11 VAL 249 HG13 -0.66 -0.01 -0.15 -0.04 0.97 0.10 2dhaA11 VAL 249 HG23 -0.76 0.04 -0.12 -0.04 0.95 0.07 2dhaA11 GLN 250 H -0.13 0.45 -0.09 -0.55 8.47 8.16 2dhaA11 GLN 250 HA -0.06 -0.03 0.38 -0.75 4.36 3.90 2dhaA11 GLN 250 HB2 -0.03 0.13 0.10 -0.04 2.15 2.31 2dhaA11 GLN 250 HB3 -0.02 -0.04 0.06 -0.04 2.02 1.98 2dhaA11 GLN 250 HG2 -0.06 -0.07 0.06 -0.04 2.40 2.29 2dhaA11 GLN 250 HG3 -0.05 0.29 0.12 -0.04 2.39 2.71 2dhaA11 GLN 250 HE21 -0.02 -0.03 -0.09 -0.04 6.97 6.80 2dhaA11 GLN 250 HE22 -0.01 0.00 -0.04 -0.04 7.69 7.60 2dhaA11 GLN 251 H -0.02 0.52 -0.28 -0.55 8.47 8.15 2dhaA11 GLN 251 HA 0.02 -0.00 0.44 -0.75 4.36 4.07 2dhaA11 GLN 251 HB2 0.01 0.13 0.17 -0.04 2.15 2.42 2dhaA11 GLN 251 HB3 0.03 -0.03 0.04 -0.04 2.02 2.02 2dhaA11 GLN 251 HG2 0.01 -0.02 0.04 -0.04 2.40 2.39 2dhaA11 GLN 251 HG3 0.00 0.03 0.02 -0.04 2.39 2.40 2dhaA11 GLN 251 HE21 0.00 -0.01 -0.19 -0.04 6.97 6.73 2dhaA11 GLN 251 HE22 0.01 -0.02 -0.07 -0.04 7.69 7.57 2dhaA11 VAL 252 H 0.03 0.53 -0.38 -0.55 8.24 7.88 2dhaA11 VAL 252 HA 0.18 0.09 0.66 -0.75 4.13 4.30 2dhaA11 VAL 252 HB 0.30 0.12 0.13 -0.04 2.12 2.63 2dhaA11 VAL 252 HG13 0.24 -0.03 -0.07 -0.04 0.97 1.07 2dhaA11 VAL 252 HG23 0.24 -0.05 -0.14 -0.04 0.95 0.97 2dhaA11 LEU 253 H 0.05 0.42 -0.05 -0.55 8.37 8.24 2dhaA11 LEU 253 HA 0.08 0.10 0.63 -0.75 4.35 4.40 2dhaA11 LEU 253 HB2 0.00 0.06 0.12 -0.04 1.64 1.79 2dhaA11 LEU 253 HB3 0.01 -0.04 0.05 -0.04 1.64 1.62 2dhaA11 LEU 253 HG -0.04 0.28 -0.08 -0.04 1.64 1.75 2dhaA11 LEU 253 HD13 -0.10 -0.04 -0.14 -0.04 0.93 0.61 2dhaA11 LEU 253 HD23 0.02 -0.01 -0.10 -0.04 0.89 0.76 2dhaA11 ASN 254 H 0.05 0.61 0.07 -0.55 8.53 8.71 2dhaA11 ASN 254 HA 0.04 0.05 0.43 -0.75 4.76 4.52 2dhaA11 ASN 254 HB2 0.02 0.00 0.05 -0.04 2.88 2.91 2dhaA11 ASN 254 HB3 0.02 0.10 0.13 -0.04 2.79 3.00 2dhaA11 ASN 254 HD21 0.01 0.02 -0.11 -0.04 7.03 6.91 2dhaA11 ASN 254 HD22 0.02 -0.01 -0.16 -0.04 7.74 7.55 2dhaA11 ARG 255 H 0.08 0.22 -0.41 -0.55 8.46 7.80 2dhaA11 ARG 255 HA 0.00 0.11 0.29 -0.75 4.34 3.98 2dhaA11 ARG 255 HB2 -0.05 -0.02 -0.00 -0.04 1.90 1.79 2dhaA11 ARG 255 HB3 0.03 0.10 0.11 -0.04 1.80 2.00 2dhaA11 ARG 255 HG2 0.20 -0.09 -0.08 -0.04 1.67 1.66 2dhaA11 ARG 255 HG3 0.15 0.01 -0.15 -0.04 1.67 1.65 2dhaA11 ARG 255 HD2 0.03 -0.05 0.00 -0.04 3.22 3.16 2dhaA11 ARG 255 HD3 0.11 0.09 0.09 -0.04 3.22 3.47 2dhaA11 PHE 256 H 0.24 0.16 -0.51 -0.55 8.34 7.68 2dhaA11 PHE 256 HA -0.04 0.10 0.52 -0.75 4.62 4.44 2dhaA11 PHE 256 HB2 -0.06 0.11 0.15 -0.04 3.15 3.31 2dhaA11 PHE 256 HB3 -0.16 -0.05 -0.08 -0.04 3.06 2.73 2dhaA11 PHE 256 HD2 -0.37 0.14 0.04 -0.04 7.28 7.05 2dhaA11 PHE 256 HE2 -0.17 -0.00 0.01 -0.04 7.38 7.18 2dhaA11 PHE 256 HZ -0.06 -0.00 -0.00 -0.04 7.32 7.22 2dhaA11 SER 257 H 0.13 0.59 -0.06 -0.55 8.46 8.58 2dhaA11 SER 257 HA 0.10 -0.01 0.49 -0.75 4.49 4.31 2dhaA11 SER 257 HB2 0.06 -0.02 0.13 -0.04 3.95 4.08 2dhaA11 SER 257 HB3 0.05 0.00 0.16 -0.04 3.93 4.11 2dhaA11 SER 258 H 0.05 0.57 -0.24 -0.55 8.46 8.29 2dhaA11 SER 258 HA 0.03 0.16 0.77 -0.75 4.49 4.70 2dhaA11 SER 258 HB2 0.02 0.12 0.10 -0.04 3.95 4.14 2dhaA11 SER 258 HB3 0.01 -0.01 0.14 -0.04 3.93 4.03 2dhaA11 ALA 259 H 0.05 0.29 -0.73 -0.55 8.40 7.46 2dhaA11 ALA 259 HA -0.03 0.11 0.46 -0.75 4.34 4.12 2dhaA11 ALA 259 HB3 0.02 -0.03 0.12 -0.04 1.41 1.48 2dhaA11 SER 260 H 0.04 0.11 -0.12 -0.55 8.46 7.94 2dhaA11 SER 260 HA 0.01 0.12 0.79 -0.75 4.49 4.66 2dhaA11 SER 260 HB2 0.01 -0.06 0.05 -0.04 3.95 3.91 2dhaA11 SER 260 HB3 0.03 -0.02 0.00 -0.04 3.93 3.90 2dhaA11 GLY 261 H 0.01 0.05 0.04 -0.55 8.43 7.98 2dhaA11 GLY 261 HA2 0.01 0.14 0.52 -0.51 4.01 4.16 2dhaA11 GLY 261 HA3 0.01 0.08 -0.08 -0.51 4.01 3.50 2dhaA11 PRO 262 HA 0.00 -0.07 0.39 -0.51 4.44 4.25 2dhaA11 PRO 262 HB2 -0.00 0.05 -0.02 -0.04 2.28 2.26 2dhaA11 PRO 262 HB3 -0.00 0.02 0.12 -0.04 2.02 2.12 2dhaA11 PRO 262 HG2 0.00 0.03 0.04 -0.04 2.03 2.06 2dhaA11 PRO 262 HG3 0.00 0.03 0.09 -0.04 2.03 2.10 2dhaA11 PRO 262 HD2 0.00 0.13 0.34 -0.04 3.68 4.10 2dhaA11 PRO 262 HD3 0.00 0.07 0.23 -0.04 3.65 3.91 2dhaA11 SER 263 H -0.00 0.27 0.12 -0.55 8.46 8.30 2dhaA11 SER 263 HA -0.00 0.06 0.50 -0.75 4.49 4.30 2dhaA11 SER 263 HB2 -0.00 0.04 -0.09 -0.04 3.95 3.86 2dhaA11 SER 263 HB3 0.00 0.10 -0.04 -0.04 3.93 3.96 2dhaA11 SER 264 H -0.00 0.17 0.12 -0.55 8.46 8.20 2dhaA11 SER 264 HA -0.01 0.15 0.88 -0.75 4.49 4.76 2dhaA11 SER 264 HB2 -0.01 -0.01 0.04 -0.04 3.95 3.93 2dhaA11 SER 264 HB3 -0.00 0.00 0.02 -0.04 3.93 3.91 2dhaA11 GLY 265 H -0.01 0.16 0.08 -0.55 8.43 8.11 2dhaA11 GLY 265 HA2 -0.01 0.22 0.50 -0.51 4.01 4.21 2dhaA11 GLY 265 HA3 -0.02 0.08 0.18 -0.51 4.01 3.74