============================================================================= 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 -4.147 2.943 4.291 -99.200 -91.000 PHE 33 1.000 2.020 -14.608 -4.179 -99.200 -91.000 PHE 43 1.000 10.476 -0.936 1.805 -99.200 -91.000 PHE 44 1.000 7.939 2.273 2.856 -99.200 -91.000 HIS 47 0.900 17.541 7.268 7.399 -99.200 -91.000 PHE 59 1.000 0.628 -5.737 3.594 -99.200 -91.000 TYR 62 0.840 -7.103 -11.521 -6.712 -99.200 -91.000 PHE 72 1.000 -3.118 1.373 -2.225 -99.200 -91.000 PHE 75 1.000 5.179 6.456 4.049 -99.200 -91.000 TYR 80 0.840 8.349 11.323 8.596 -99.200 -91.000 HIS 88 0.900 11.433 2.701 -8.787 -99.200 -91.000 TYR 96 0.840 16.237 -6.837 -7.805 -99.200 -91.000 PHE 100 1.000 5.850 2.883 -9.192 -99.200 -91.000 PHE 114 1.000 -5.878 -6.535 -7.678 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dhaA16 GLY 143 HA2 -0.00 -0.08 0.22 -0.51 4.01 3.64 2dhaA16 GLY 143 HA3 -0.00 0.01 0.18 -0.51 4.01 3.69 2dhaA16 SER 144 H -0.00 0.10 0.04 -0.55 8.46 8.05 2dhaA16 SER 144 HA -0.00 0.19 0.67 -0.75 4.49 4.59 2dhaA16 SER 144 HB2 -0.01 0.01 0.21 -0.04 3.95 4.12 2dhaA16 SER 144 HB3 -0.00 0.00 0.09 -0.04 3.93 3.97 2dhaA16 SER 145 H -0.00 0.42 -0.70 -0.55 8.46 7.62 2dhaA16 SER 145 HA -0.00 0.07 0.42 -0.75 4.49 4.22 2dhaA16 SER 145 HB2 -0.00 0.15 -0.29 -0.04 3.95 3.77 2dhaA16 SER 145 HB3 -0.00 -0.06 -0.15 -0.04 3.93 3.68 2dhaA16 GLY 146 H -0.00 0.25 0.12 -0.55 8.43 8.25 2dhaA16 GLY 146 HA2 0.00 0.04 0.65 -0.51 4.01 4.20 2dhaA16 GLY 146 HA3 0.00 0.11 0.25 -0.51 4.01 3.87 2dhaA16 SER 147 H 0.01 0.04 0.13 -0.55 8.46 8.09 2dhaA16 SER 147 HA 0.01 0.26 0.95 -0.75 4.49 4.95 2dhaA16 SER 147 HB2 0.00 0.00 -0.07 -0.04 3.95 3.84 2dhaA16 SER 147 HB3 0.01 -0.06 0.10 -0.04 3.93 3.93 2dhaA16 SER 148 H 0.01 -0.03 0.15 -0.55 8.46 8.05 2dhaA16 SER 148 HA 0.01 0.07 0.46 -0.75 4.49 4.28 2dhaA16 SER 148 HB2 0.01 0.00 0.12 -0.04 3.95 4.04 2dhaA16 SER 148 HB3 0.01 -0.03 0.21 -0.04 3.93 4.08 2dhaA16 GLY 149 H 0.02 0.18 0.25 -0.55 8.43 8.34 2dhaA16 GLY 149 HA2 0.03 0.12 0.91 -0.51 4.01 4.56 2dhaA16 GLY 149 HA3 0.03 0.07 0.36 -0.51 4.01 3.96 2dhaA16 GLY 150 H 0.02 0.14 0.12 -0.55 8.43 8.17 2dhaA16 GLY 150 HA2 0.03 0.07 0.50 -0.51 4.01 4.09 2dhaA16 GLY 150 HA3 0.02 -0.06 0.38 -0.51 4.01 3.84 2dhaA16 GLY 151 H 0.02 0.01 0.09 -0.55 8.43 8.00 2dhaA16 GLY 151 HA2 0.04 0.31 0.88 -0.51 4.01 4.73 2dhaA16 GLY 151 HA3 0.03 -0.03 0.35 -0.51 4.01 3.85 2dhaA16 THR 152 H 0.03 0.25 0.12 -0.55 8.28 8.13 2dhaA16 THR 152 HA 0.02 0.09 0.90 -0.75 4.39 4.64 2dhaA16 THR 152 HB 0.02 0.03 0.06 -0.04 4.32 4.39 2dhaA16 THR 152 HG23 0.02 -0.04 -0.10 -0.04 1.22 1.06 2dhaA16 SER 153 H 0.02 0.03 0.16 -0.55 8.46 8.13 2dhaA16 SER 153 HA 0.02 0.28 0.91 -0.75 4.49 4.95 2dhaA16 SER 153 HB2 0.02 -0.04 0.09 -0.04 3.95 3.98 2dhaA16 SER 153 HB3 0.02 0.07 0.02 -0.04 3.93 4.00 2dhaA16 ASN 154 H 0.02 0.11 0.20 -0.55 8.53 8.32 2dhaA16 ASN 154 HA 0.02 0.15 0.50 -0.75 4.76 4.69 2dhaA16 ASN 154 HB2 0.02 0.09 0.03 -0.04 2.88 2.99 2dhaA16 ASN 154 HB3 0.02 0.08 0.14 -0.04 2.79 2.98 2dhaA16 ASN 154 HD21 0.02 0.06 0.03 -0.04 7.03 7.09 2dhaA16 ASN 154 HD22 0.02 0.07 0.06 -0.04 7.74 7.85 2dhaA16 GLU 155 H 0.03 0.08 0.03 -0.55 8.60 8.19 2dhaA16 GLU 155 HA 0.04 0.11 0.34 -0.75 4.29 4.03 2dhaA16 GLU 155 HB2 0.02 0.00 0.13 -0.04 2.09 2.20 2dhaA16 GLU 155 HB3 0.02 0.00 -0.04 -0.04 1.99 1.93 2dhaA16 GLU 155 HG2 0.03 0.04 -0.02 -0.04 2.34 2.35 2dhaA16 GLU 155 HG3 0.03 0.01 0.08 -0.04 2.34 2.42 2dhaA16 VAL 156 H 0.04 -0.05 -0.75 -0.55 8.24 6.92 2dhaA16 VAL 156 HA 0.08 0.13 0.50 -0.75 4.13 4.08 2dhaA16 VAL 156 HB 0.04 0.08 -0.10 -0.04 2.12 2.10 2dhaA16 VAL 156 HG13 0.05 -0.00 -0.18 -0.04 0.97 0.80 2dhaA16 VAL 156 HG23 0.00 0.01 -0.18 -0.04 0.95 0.75 2dhaA16 ALA 157 H 0.05 0.42 -0.08 -0.55 8.40 8.24 2dhaA16 ALA 157 HA 0.04 -0.00 0.35 -0.75 4.34 3.97 2dhaA16 ALA 157 HB3 0.03 -0.01 0.17 -0.04 1.41 1.55 2dhaA16 GLN 158 H 0.06 0.39 -0.23 -0.55 8.47 8.14 2dhaA16 GLN 158 HA 0.03 0.03 0.39 -0.75 4.36 4.05 2dhaA16 GLN 158 HB2 0.05 0.06 -0.07 -0.04 2.15 2.15 2dhaA16 GLN 158 HB3 0.03 -0.03 0.05 -0.04 2.02 2.04 2dhaA16 GLN 158 HG2 0.05 0.06 0.03 -0.04 2.40 2.50 2dhaA16 GLN 158 HG3 0.09 0.08 0.03 -0.04 2.39 2.55 2dhaA16 GLN 158 HE21 0.04 -0.08 -0.05 -0.04 6.97 6.84 2dhaA16 GLN 158 HE22 0.04 -0.02 0.02 -0.04 7.69 7.68 2dhaA16 PHE 159 H 0.19 0.23 -0.17 -0.55 8.34 8.03 2dhaA16 PHE 159 HA -0.01 0.06 0.30 -0.75 4.62 4.22 2dhaA16 PHE 159 HB2 0.02 0.09 0.10 -0.04 3.15 3.31 2dhaA16 PHE 159 HB3 0.00 0.07 0.08 -0.04 3.06 3.18 2dhaA16 PHE 159 HD2 -0.02 0.11 -0.27 -0.04 7.28 7.06 2dhaA16 PHE 159 HE2 -0.06 -0.03 -0.43 -0.04 7.38 6.81 2dhaA16 PHE 159 HZ 0.05 -0.07 -0.46 -0.04 7.32 6.79 2dhaA16 LEU 160 H 0.12 0.50 -0.46 -0.55 8.37 7.99 2dhaA16 LEU 160 HA -0.10 0.06 0.62 -0.75 4.35 4.18 2dhaA16 LEU 160 HB2 0.04 0.12 0.03 -0.04 1.64 1.79 2dhaA16 LEU 160 HB3 0.00 -0.08 0.00 -0.04 1.64 1.52 2dhaA16 LEU 160 HG 0.21 0.04 -0.11 -0.04 1.64 1.73 2dhaA16 LEU 160 HD13 0.03 -0.02 -0.08 -0.04 0.93 0.82 2dhaA16 LEU 160 HD23 0.05 -0.02 -0.02 -0.04 0.89 0.86 2dhaA16 SER 161 H 0.00 0.42 -0.03 -0.55 8.46 8.30 2dhaA16 SER 161 HA -0.01 -0.07 0.32 -0.75 4.49 3.96 2dhaA16 SER 161 HB2 0.00 -0.04 0.07 -0.04 3.95 3.95 2dhaA16 SER 161 HB3 -0.01 0.16 0.19 -0.04 3.93 4.24 2dhaA16 LYS 162 H -0.09 0.23 -0.84 -0.55 8.42 7.16 2dhaA16 LYS 162 HA -0.06 -0.05 0.44 -0.75 4.32 3.90 2dhaA16 LYS 162 HB2 -0.19 0.04 0.02 -0.04 1.87 1.70 2dhaA16 LYS 162 HB3 -0.10 -0.03 -0.07 -0.04 1.79 1.54 2dhaA16 LYS 162 HG2 -0.10 0.15 -0.08 -0.04 1.46 1.39 2dhaA16 LYS 162 HG3 -0.18 -0.01 -0.06 -0.04 1.46 1.17 2dhaA16 LYS 162 HD2 -0.07 -0.02 -0.07 -0.04 1.69 1.49 2dhaA16 LYS 162 HD3 -0.05 -0.03 -0.12 -0.04 1.68 1.44 2dhaA16 LYS 162 HE2 -0.04 0.02 -0.15 -0.04 2.99 2.78 2dhaA16 LYS 162 HE3 -0.07 0.02 -0.15 -0.04 2.99 2.75 2dhaA16 GLU 163 H -0.04 0.10 0.23 -0.55 8.60 8.34 2dhaA16 GLU 163 HA -0.04 0.12 0.73 -0.75 4.29 4.35 2dhaA16 GLU 163 HB2 -0.02 -0.07 0.13 -0.04 2.09 2.09 2dhaA16 GLU 163 HB3 -0.02 0.10 0.13 -0.04 1.99 2.15 2dhaA16 GLU 163 HG2 -0.02 -0.01 0.05 -0.04 2.34 2.31 2dhaA16 GLU 163 HG3 -0.02 -0.01 -0.25 -0.04 2.34 2.03 2dhaA16 ASN 164 H -0.02 0.10 0.20 -0.55 8.53 8.26 2dhaA16 ASN 164 HA -0.01 -0.04 0.40 -0.75 4.76 4.36 2dhaA16 ASN 164 HB2 -0.01 0.23 0.15 -0.04 2.88 3.22 2dhaA16 ASN 164 HB3 -0.00 -0.03 0.25 -0.04 2.79 2.97 2dhaA16 ASN 164 HD21 -0.01 0.00 0.03 -0.04 7.03 7.01 2dhaA16 ASN 164 HD22 -0.01 -0.00 0.11 -0.04 7.74 7.80 2dhaA16 GLN 165 H -0.03 0.06 0.03 -0.55 8.47 7.98 2dhaA16 GLN 165 HA 0.01 0.50 0.96 -0.75 4.36 5.08 2dhaA16 GLN 165 HB2 -0.11 0.01 -0.09 -0.04 2.15 1.92 2dhaA16 GLN 165 HB3 -0.08 -0.16 -0.03 -0.04 2.02 1.71 2dhaA16 GLN 165 HG2 -0.06 -0.02 -1.11 -0.04 2.40 1.18 2dhaA16 GLN 165 HG3 -0.12 0.03 -0.33 -0.04 2.39 1.93 2dhaA16 GLN 165 HE21 -0.00 0.60 0.09 -0.04 6.97 7.62 2dhaA16 GLN 165 HE22 -0.00 -0.24 -0.02 -0.04 7.69 7.39 2dhaA16 VAL 166 H 0.09 0.57 0.21 -0.55 8.24 8.56 2dhaA16 VAL 166 HA 0.02 0.13 0.99 -0.75 4.13 4.52 2dhaA16 VAL 166 HB 0.09 -0.04 0.04 -0.04 2.12 2.17 2dhaA16 VAL 166 HG13 -0.02 0.00 -0.07 -0.04 0.97 0.84 2dhaA16 VAL 166 HG23 0.02 0.01 -0.28 -0.04 0.95 0.65 2dhaA16 ILE 167 H 0.03 0.14 0.17 -0.55 8.25 8.04 2dhaA16 ILE 167 HA 0.16 0.46 0.71 -0.75 4.18 4.76 2dhaA16 ILE 167 HB 0.01 -0.09 -0.36 -0.04 1.89 1.41 2dhaA16 ILE 167 HG12 -0.04 0.12 -0.13 -0.04 1.49 1.39 2dhaA16 ILE 167 HG13 -0.04 -0.02 -0.07 -0.04 1.21 1.04 2dhaA16 ILE 167 HG23 0.10 -0.04 -0.12 -0.04 0.93 0.83 2dhaA16 ILE 167 HD13 -0.04 -0.02 -0.22 -0.04 0.88 0.55 2dhaA16 VAL 168 H 0.27 0.25 0.30 -0.55 8.24 8.50 2dhaA16 VAL 168 HA 0.12 0.10 0.98 -0.75 4.13 4.58 2dhaA16 VAL 168 HB 0.17 -0.04 0.01 -0.04 2.12 2.22 2dhaA16 VAL 168 HG13 0.05 0.04 -0.24 -0.04 0.97 0.77 2dhaA16 VAL 168 HG23 -0.12 0.05 -0.27 -0.04 0.95 0.57 2dhaA16 ARG 169 H 0.20 0.68 0.16 -0.55 8.46 8.94 2dhaA16 ARG 169 HA 0.24 0.17 0.79 -0.75 4.34 4.79 2dhaA16 ARG 169 HB2 0.34 -0.09 -0.02 -0.04 1.90 2.08 2dhaA16 ARG 169 HB3 0.29 0.06 0.12 -0.04 1.80 2.22 2dhaA16 ARG 169 HG2 0.18 -0.03 -0.24 -0.04 1.67 1.54 2dhaA16 ARG 169 HG3 0.09 0.05 -0.06 -0.04 1.67 1.70 2dhaA16 ARG 169 HD2 0.27 -0.04 -0.07 -0.04 3.22 3.34 2dhaA16 ARG 169 HD3 0.16 0.01 -0.05 -0.04 3.22 3.30 2dhaA16 MET 170 H -0.13 0.59 0.30 -0.55 8.47 8.69 2dhaA16 MET 170 HA 0.01 0.21 0.82 -0.75 4.52 4.81 2dhaA16 MET 170 HB2 -0.18 -0.06 0.03 -0.04 2.15 1.90 2dhaA16 MET 170 HB3 -0.12 0.04 -0.08 -0.04 2.03 1.83 2dhaA16 MET 170 HG2 0.05 0.07 -0.15 -0.04 2.63 2.56 2dhaA16 MET 170 HG3 0.03 0.00 -0.27 -0.04 2.56 2.28 2dhaA16 MET 170 HE3 -0.41 0.01 -0.15 -0.04 2.10 1.51 2dhaA16 ARG 171 H 0.05 0.36 0.13 -0.55 8.46 8.46 2dhaA16 ARG 171 HA -0.01 0.14 0.93 -0.75 4.34 4.64 2dhaA16 ARG 171 HB2 0.25 -0.01 0.00 -0.04 1.90 2.10 2dhaA16 ARG 171 HB3 0.09 0.04 -0.05 -0.04 1.80 1.84 2dhaA16 ARG 171 HG2 0.05 0.01 -0.08 -0.04 1.67 1.61 2dhaA16 ARG 171 HG3 0.08 -0.03 -0.58 -0.04 1.67 1.10 2dhaA16 ARG 171 HD2 0.06 -0.01 -0.13 -0.04 3.22 3.10 2dhaA16 ARG 171 HD3 0.23 0.00 -0.14 -0.04 3.22 3.28 2dhaA16 GLY 172 H -0.02 0.20 0.06 -0.55 8.43 8.12 2dhaA16 GLY 172 HA2 -0.03 0.04 0.26 -0.51 4.01 3.77 2dhaA16 GLY 172 HA3 0.00 0.18 0.78 -0.51 4.01 4.47 2dhaA16 LEU 173 H -0.06 0.14 -0.06 -0.55 8.37 7.84 2dhaA16 LEU 173 HA -0.04 0.08 0.38 -0.75 4.35 4.02 2dhaA16 LEU 173 HB2 -0.04 0.32 0.08 -0.04 1.64 1.97 2dhaA16 LEU 173 HB3 0.05 0.05 -0.16 -0.04 1.64 1.54 2dhaA16 LEU 173 HG -0.10 -0.07 -0.25 -0.04 1.64 1.18 2dhaA16 LEU 173 HD13 -0.19 -0.01 -0.18 -0.04 0.93 0.50 2dhaA16 LEU 173 HD23 -0.10 -0.00 -0.16 -0.04 0.89 0.59 2dhaA16 PRO 174 HA -0.13 0.02 0.31 -0.51 4.44 4.13 2dhaA16 PRO 174 HB2 0.01 -0.19 0.01 -0.04 2.28 2.07 2dhaA16 PRO 174 HB3 -0.01 0.05 0.06 -0.04 2.02 2.08 2dhaA16 PRO 174 HG2 -0.00 0.07 0.04 -0.04 2.03 2.10 2dhaA16 PRO 174 HG3 -0.02 0.10 0.05 -0.04 2.03 2.12 2dhaA16 PRO 174 HD2 -0.01 -0.02 0.14 -0.04 3.68 3.75 2dhaA16 PRO 174 HD3 -0.03 0.42 0.27 -0.04 3.65 4.27 2dhaA16 PHE 175 H -0.25 0.12 0.14 -0.55 8.34 7.79 2dhaA16 PHE 175 HA 0.01 0.10 0.34 -0.75 4.62 4.31 2dhaA16 PHE 175 HB2 0.00 -0.12 0.17 -0.04 3.15 3.16 2dhaA16 PHE 175 HB3 -0.01 0.04 0.02 -0.04 3.06 3.07 2dhaA16 PHE 175 HD2 0.01 -0.02 0.07 -0.04 7.28 7.29 2dhaA16 PHE 175 HE2 0.03 0.12 0.03 -0.04 7.38 7.53 2dhaA16 PHE 175 HZ 0.04 -0.00 0.01 -0.04 7.32 7.33 2dhaA16 THR 176 H 0.17 0.03 -0.12 -0.55 8.28 7.81 2dhaA16 THR 176 HA 0.03 0.02 0.29 -0.75 4.39 3.97 2dhaA16 THR 176 HB 0.04 -0.00 0.06 -0.04 4.32 4.37 2dhaA16 THR 176 HG23 0.05 -0.02 -0.06 -0.04 1.22 1.16 2dhaA16 ALA 177 H 0.04 0.00 -0.59 -0.55 8.40 7.31 2dhaA16 ALA 177 HA 0.03 -0.18 0.27 -0.75 4.34 3.71 2dhaA16 ALA 177 HB3 0.07 -0.04 -0.06 -0.04 1.41 1.33 2dhaA16 THR 178 H 0.01 -0.00 0.19 -0.55 8.28 7.93 2dhaA16 THR 178 HA -0.89 0.28 0.74 -0.75 4.39 3.76 2dhaA16 THR 178 HB -0.27 -0.23 0.18 -0.04 4.32 3.96 2dhaA16 THR 178 HG23 -0.30 0.12 -0.07 -0.04 1.22 0.93 2dhaA16 ALA 179 H -0.35 0.27 0.14 -0.55 8.40 7.91 2dhaA16 ALA 179 HA 0.45 0.09 0.35 -0.75 4.34 4.48 2dhaA16 ALA 179 HB3 0.15 0.06 0.10 -0.04 1.41 1.68 2dhaA16 GLU 180 H 0.01 0.15 -0.20 -0.55 8.60 8.02 2dhaA16 GLU 180 HA 0.05 0.05 0.34 -0.75 4.29 3.97 2dhaA16 GLU 180 HB2 0.01 0.02 0.08 -0.04 2.09 2.15 2dhaA16 GLU 180 HB3 0.00 0.02 -0.02 -0.04 1.99 1.95 2dhaA16 GLU 180 HG2 0.02 0.01 -0.06 -0.04 2.34 2.28 2dhaA16 GLU 180 HG3 0.01 0.00 0.03 -0.04 2.34 2.34 2dhaA16 GLU 181 H 0.07 0.25 -0.47 -0.55 8.60 7.90 2dhaA16 GLU 181 HA 0.06 0.10 0.48 -0.75 4.29 4.18 2dhaA16 GLU 181 HB2 0.08 0.02 0.19 -0.04 2.09 2.35 2dhaA16 GLU 181 HB3 0.08 0.04 -0.05 -0.04 1.99 2.02 2dhaA16 GLU 181 HG2 0.03 -0.03 -0.07 -0.04 2.34 2.23 2dhaA16 GLU 181 HG3 0.03 -0.01 -0.02 -0.04 2.34 2.30 2dhaA16 VAL 182 H 0.16 0.36 -0.11 -0.55 8.24 8.10 2dhaA16 VAL 182 HA 0.10 0.08 0.48 -0.75 4.13 4.04 2dhaA16 VAL 182 HB 0.17 0.03 0.12 -0.04 2.12 2.41 2dhaA16 VAL 182 HG13 0.28 -0.02 -0.16 -0.04 0.97 1.03 2dhaA16 VAL 182 HG23 0.08 0.03 -0.16 -0.04 0.95 0.86 2dhaA16 VAL 183 H 0.13 0.75 0.05 -0.55 8.24 8.61 2dhaA16 VAL 183 HA 0.10 -0.03 0.28 -0.75 4.13 3.73 2dhaA16 VAL 183 HB 0.07 0.11 0.05 -0.04 2.12 2.31 2dhaA16 VAL 183 HG13 0.04 -0.00 -0.12 -0.04 0.97 0.85 2dhaA16 VAL 183 HG23 0.07 0.00 -0.11 -0.04 0.95 0.87 2dhaA16 ALA 184 H 0.09 0.24 -0.51 -0.55 8.40 7.67 2dhaA16 ALA 184 HA 0.05 0.07 0.49 -0.75 4.34 4.20 2dhaA16 ALA 184 HB3 0.03 0.02 0.02 -0.04 1.41 1.45 2dhaA16 PHE 185 H 0.16 0.20 -0.20 -0.55 8.34 7.95 2dhaA16 PHE 185 HA -0.14 -0.00 0.38 -0.75 4.62 4.10 2dhaA16 PHE 185 HB2 -0.15 0.13 0.21 -0.04 3.15 3.30 2dhaA16 PHE 185 HB3 -0.28 -0.02 0.26 -0.04 3.06 2.97 2dhaA16 PHE 185 HD2 -1.30 0.00 -0.22 -0.04 7.28 5.72 2dhaA16 PHE 185 HE2 -0.48 -0.00 -0.13 -0.04 7.38 6.73 2dhaA16 PHE 185 HZ -0.18 0.04 -0.14 -0.04 7.32 7.00 2dhaA16 PHE 186 H 0.32 0.41 -0.08 -0.55 8.34 8.44 2dhaA16 PHE 186 HA 0.22 0.09 0.68 -0.75 4.62 4.85 2dhaA16 PHE 186 HB2 0.20 -0.03 0.00 -0.04 3.15 3.28 2dhaA16 PHE 186 HB3 0.39 0.10 0.10 -0.04 3.06 3.61 2dhaA16 PHE 186 HD2 0.27 0.00 -0.05 -0.04 7.28 7.46 2dhaA16 PHE 186 HE2 0.09 0.02 -0.11 -0.04 7.38 7.34 2dhaA16 PHE 186 HZ -0.08 -0.01 -0.15 -0.04 7.32 7.04 2dhaA16 GLY 187 H 0.19 0.20 -0.38 -0.55 8.43 7.90 2dhaA16 GLY 187 HA2 0.08 -0.13 0.17 -0.51 4.01 3.62 2dhaA16 GLY 187 HA3 0.07 0.08 0.34 -0.51 4.01 3.99 2dhaA16 GLN 188 H 0.08 0.21 -0.97 -0.55 8.47 7.25 2dhaA16 GLN 188 HA 0.08 0.00 0.32 -0.75 4.36 4.01 2dhaA16 GLN 188 HB2 0.05 0.04 0.12 -0.04 2.15 2.32 2dhaA16 GLN 188 HB3 0.19 -0.03 0.02 -0.04 2.02 2.15 2dhaA16 GLN 188 HG2 0.02 -0.07 0.02 -0.04 2.40 2.34 2dhaA16 GLN 188 HG3 -0.06 0.23 0.06 -0.04 2.39 2.58 2dhaA16 GLN 188 HE21 -0.01 -0.03 0.00 -0.04 6.97 6.89 2dhaA16 GLN 188 HE22 -0.06 -0.03 0.01 -0.04 7.69 7.57 2dhaA16 HIS 189 H 0.24 0.12 0.03 -0.55 8.41 8.26 2dhaA16 HIS 189 HA 0.08 0.21 0.89 -0.75 4.63 5.04 2dhaA16 HIS 189 HB2 0.07 0.01 0.03 -0.04 3.26 3.33 2dhaA16 HIS 189 HB3 0.10 -0.03 0.10 -0.04 3.20 3.31 2dhaA16 HIS 189 HD2 0.01 -0.09 -0.43 -0.04 6.97 6.42 2dhaA16 HIS 189 HE1 0.02 -0.03 -0.01 -0.04 7.75 7.68 2dhaA16 CYS 190 H 0.24 0.45 -0.03 -0.55 8.50 8.62 2dhaA16 CYS 190 HA 0.26 0.12 0.89 -0.75 4.58 5.10 2dhaA16 CYS 190 HB2 0.54 -0.04 0.16 -0.04 2.97 3.59 2dhaA16 CYS 190 HB3 0.50 -0.09 -0.05 -0.04 2.97 3.29 2dhaA16 PRO 191 HA -0.04 0.05 0.34 -0.51 4.44 4.28 2dhaA16 PRO 191 HB2 -0.20 -0.01 -0.08 -0.04 2.28 1.94 2dhaA16 PRO 191 HB3 -0.11 0.10 0.03 -0.04 2.02 2.00 2dhaA16 PRO 191 HG2 -0.93 -0.10 0.06 -0.04 2.03 1.02 2dhaA16 PRO 191 HG3 -0.27 0.06 -0.00 -0.04 2.03 1.78 2dhaA16 PRO 191 HD2 -0.61 0.04 0.12 -0.04 3.68 3.19 2dhaA16 PRO 191 HD3 -0.07 0.23 -0.32 -0.04 3.65 3.45 2dhaA16 ILE 192 H -0.08 0.13 0.14 -0.55 8.25 7.89 2dhaA16 ILE 192 HA -0.45 0.23 0.68 -0.75 4.18 3.88 2dhaA16 ILE 192 HB -0.10 -0.16 0.08 -0.04 1.89 1.67 2dhaA16 ILE 192 HG12 -0.60 0.08 -0.02 -0.04 1.49 0.91 2dhaA16 ILE 192 HG13 -0.10 0.07 -0.03 -0.04 1.21 1.10 2dhaA16 ILE 192 HG23 -0.22 0.01 0.07 -0.04 0.93 0.74 2dhaA16 ILE 192 HD13 0.09 -0.01 -0.17 -0.04 0.88 0.75 2dhaA16 THR 193 H -0.24 0.37 0.10 -0.55 8.28 7.96 2dhaA16 THR 193 HA -0.08 0.06 0.44 -0.75 4.39 4.05 2dhaA16 THR 193 HB -0.12 0.01 0.06 -0.04 4.32 4.23 2dhaA16 THR 193 HG23 -0.05 0.02 -0.11 -0.04 1.22 1.04 2dhaA16 GLY 194 H -0.05 0.25 0.22 -0.55 8.43 8.30 2dhaA16 GLY 194 HA2 -0.02 0.04 0.35 -0.51 4.01 3.87 2dhaA16 GLY 194 HA3 -0.03 0.15 0.53 -0.51 4.01 4.15 2dhaA16 GLY 195 H -0.06 0.19 -1.07 -0.55 8.43 6.94 2dhaA16 GLY 195 HA2 -0.02 0.08 0.19 -0.51 4.01 3.75 2dhaA16 GLY 195 HA3 -0.00 0.09 0.53 -0.51 4.01 4.12 2dhaA16 LYS 196 H 0.03 0.21 0.15 -0.55 8.42 8.26 2dhaA16 LYS 196 HA 0.08 -0.01 0.26 -0.75 4.32 3.89 2dhaA16 LYS 196 HB2 0.03 0.05 0.05 -0.04 1.87 1.96 2dhaA16 LYS 196 HB3 0.05 0.01 0.03 -0.04 1.79 1.84 2dhaA16 LYS 196 HG2 0.05 -0.05 -0.01 -0.04 1.46 1.40 2dhaA16 LYS 196 HG3 0.03 0.04 0.09 -0.04 1.46 1.58 2dhaA16 LYS 196 HD2 0.02 -0.00 0.00 -0.04 1.69 1.67 2dhaA16 LYS 196 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.64 2dhaA16 LYS 196 HE2 0.02 0.02 0.02 -0.04 2.99 3.01 2dhaA16 LYS 196 HE3 0.02 0.02 0.00 -0.04 2.99 2.99 2dhaA16 GLU 197 H 0.03 0.15 -0.77 -0.55 8.60 7.46 2dhaA16 GLU 197 HA 0.07 0.10 0.48 -0.75 4.29 4.18 2dhaA16 GLU 197 HB2 0.02 -0.01 -0.00 -0.04 2.09 2.06 2dhaA16 GLU 197 HB3 0.01 0.04 -0.11 -0.04 1.99 1.89 2dhaA16 GLU 197 HG2 0.04 -0.00 0.04 -0.04 2.34 2.38 2dhaA16 GLU 197 HG3 0.02 -0.02 -0.02 -0.04 2.34 2.28 2dhaA16 GLY 198 H 0.01 0.16 -0.43 -0.55 8.43 7.62 2dhaA16 GLY 198 HA2 -0.01 0.10 0.52 -0.51 4.01 4.11 2dhaA16 GLY 198 HA3 -0.06 0.02 0.37 -0.51 4.01 3.83 2dhaA16 ILE 199 H 0.19 0.43 -0.92 -0.55 8.25 7.40 2dhaA16 ILE 199 HA 0.20 0.14 0.88 -0.75 4.18 4.64 2dhaA16 ILE 199 HB 0.15 0.11 -0.03 -0.04 1.89 2.09 2dhaA16 ILE 199 HG12 0.03 0.01 -0.07 -0.04 1.49 1.43 2dhaA16 ILE 199 HG13 0.05 0.07 -0.79 -0.04 1.21 0.51 2dhaA16 ILE 199 HG23 -0.01 -0.01 -0.05 -0.04 0.93 0.82 2dhaA16 ILE 199 HD13 0.13 -0.06 -0.15 -0.04 0.88 0.75 2dhaA16 LEU 200 H -0.21 0.62 0.18 -0.55 8.37 8.41 2dhaA16 LEU 200 HA -0.10 0.13 0.74 -0.75 4.35 4.36 2dhaA16 LEU 200 HB2 -1.34 0.10 -0.28 -0.04 1.64 0.07 2dhaA16 LEU 200 HB3 -0.96 -0.09 0.01 -0.04 1.64 0.56 2dhaA16 LEU 200 HG -0.18 0.04 -0.32 -0.04 1.64 1.14 2dhaA16 LEU 200 HD13 -0.10 -0.01 -0.09 -0.04 0.93 0.69 2dhaA16 LEU 200 HD23 -0.32 -0.02 -0.15 -0.04 0.89 0.35 2dhaA16 PHE 201 H 0.18 0.18 0.09 -0.55 8.34 8.24 2dhaA16 PHE 201 HA -0.14 0.08 0.87 -0.75 4.62 4.67 2dhaA16 PHE 201 HB2 -0.06 -0.03 0.11 -0.04 3.15 3.13 2dhaA16 PHE 201 HB3 -0.08 0.12 -0.08 -0.04 3.06 2.99 2dhaA16 PHE 201 HD2 -0.05 0.06 -0.09 -0.04 7.28 7.16 2dhaA16 PHE 201 HE2 -0.03 0.03 -0.21 -0.04 7.38 7.14 2dhaA16 PHE 201 HZ -0.02 0.02 -0.77 -0.04 7.32 6.51 2dhaA16 VAL 202 H -0.17 0.43 0.34 -0.55 8.24 8.28 2dhaA16 VAL 202 HA -0.10 0.03 0.54 -0.75 4.13 3.86 2dhaA16 VAL 202 HB -0.34 0.10 0.12 -0.04 2.12 1.96 2dhaA16 VAL 202 HG13 -0.38 -0.01 -0.18 -0.04 0.97 0.36 2dhaA16 VAL 202 HG23 -0.21 -0.03 -0.18 -0.04 0.95 0.49 2dhaA16 THR 203 H -0.07 0.22 0.22 -0.55 8.28 8.09 2dhaA16 THR 203 HA -0.06 0.08 1.16 -0.75 4.39 4.80 2dhaA16 THR 203 HB 0.03 -0.06 -0.03 -0.04 4.32 4.23 2dhaA16 THR 203 HG23 0.03 -0.01 -0.39 -0.04 1.22 0.81 2dhaA16 TYR 204 H 0.17 0.52 0.31 -0.55 8.29 8.73 2dhaA16 TYR 204 HA 0.06 0.12 0.31 -0.75 4.56 4.30 2dhaA16 TYR 204 HB2 0.02 -0.11 0.14 -0.04 3.06 3.07 2dhaA16 TYR 204 HB3 0.06 0.02 0.06 -0.04 2.98 3.08 2dhaA16 TYR 204 HD2 0.08 0.06 -0.07 -0.04 7.15 7.18 2dhaA16 TYR 204 HE2 0.16 0.07 -0.02 -0.04 6.85 7.02 2dhaA16 PRO 205 HA 0.07 0.06 0.44 -0.51 4.44 4.50 2dhaA16 PRO 205 HB2 0.08 0.13 0.09 -0.04 2.28 2.54 2dhaA16 PRO 205 HB3 0.08 -0.08 0.19 -0.04 2.02 2.17 2dhaA16 PRO 205 HG2 0.15 -0.01 0.00 -0.04 2.03 2.13 2dhaA16 PRO 205 HG3 0.13 0.37 0.13 -0.04 2.03 2.62 2dhaA16 PRO 205 HD2 0.43 0.04 0.16 -0.04 3.68 4.26 2dhaA16 PRO 205 HD3 0.14 0.09 -0.06 -0.04 3.65 3.79 2dhaA16 ASP 206 H 0.15 -0.15 -0.85 -0.55 8.40 7.00 2dhaA16 ASP 206 HA 0.04 0.23 0.83 -0.75 4.63 4.98 2dhaA16 ASP 206 HB2 0.05 0.03 -0.11 -0.04 2.71 2.64 2dhaA16 ASP 206 HB3 0.03 -0.04 -0.15 -0.04 2.70 2.49 2dhaA16 GLY 207 H 0.10 0.05 -0.21 -0.55 8.43 7.82 2dhaA16 GLY 207 HA2 0.04 0.03 0.21 -0.51 4.01 3.77 2dhaA16 GLY 207 HA3 0.02 0.22 0.87 -0.51 4.01 4.61 2dhaA16 ARG 208 H 0.12 0.13 0.12 -0.55 8.46 8.28 2dhaA16 ARG 208 HA 0.02 0.25 0.72 -0.75 4.34 4.57 2dhaA16 ARG 208 HB2 0.02 -0.14 -0.06 -0.04 1.90 1.68 2dhaA16 ARG 208 HB3 0.01 0.09 -0.08 -0.04 1.80 1.78 2dhaA16 ARG 208 HG2 -0.04 0.28 -0.38 -0.04 1.67 1.50 2dhaA16 ARG 208 HG3 -0.12 -0.03 -0.17 -0.04 1.67 1.32 2dhaA16 ARG 208 HD2 -0.12 -0.01 -0.01 -0.04 3.22 3.04 2dhaA16 ARG 208 HD3 -0.08 0.03 0.09 -0.04 3.22 3.22 2dhaA16 PRO 209 HA 0.09 0.07 0.50 -0.51 4.44 4.60 2dhaA16 PRO 209 HB2 0.40 0.05 0.08 -0.04 2.28 2.77 2dhaA16 PRO 209 HB3 0.14 0.11 0.09 -0.04 2.02 2.32 2dhaA16 PRO 209 HG2 0.10 0.03 0.15 -0.04 2.03 2.27 2dhaA16 PRO 209 HG3 0.01 0.05 0.07 -0.04 2.03 2.12 2dhaA16 PRO 209 HD2 -0.02 0.11 0.20 -0.04 3.68 3.92 2dhaA16 PRO 209 HD3 -0.00 0.16 0.13 -0.04 3.65 3.91 2dhaA16 THR 210 H -0.04 0.41 0.50 -0.55 8.28 8.60 2dhaA16 THR 210 HA 0.21 0.08 0.46 -0.75 4.39 4.38 2dhaA16 THR 210 HB -1.39 -0.02 0.08 -0.04 4.32 2.95 2dhaA16 THR 210 HG23 -0.79 -0.02 -0.15 -0.04 1.22 0.22 2dhaA16 GLY 211 H -0.03 0.17 -0.11 -0.55 8.43 7.91 2dhaA16 GLY 211 HA2 -0.06 0.18 0.26 -0.51 4.01 3.88 2dhaA16 GLY 211 HA3 -0.05 0.18 0.86 -0.51 4.01 4.49 2dhaA16 ASP 212 H -0.19 0.09 -0.21 -0.55 8.40 7.55 2dhaA16 ASP 212 HA -0.16 0.27 0.85 -0.75 4.63 4.83 2dhaA16 ASP 212 HB2 -0.30 0.03 0.06 -0.04 2.71 2.45 2dhaA16 ASP 212 HB3 -0.07 -0.01 0.08 -0.04 2.70 2.65 2dhaA16 ALA 213 H -0.41 0.57 0.41 -0.55 8.40 8.43 2dhaA16 ALA 213 HA -0.51 -0.01 0.80 -0.75 4.34 3.86 2dhaA16 ALA 213 HB3 -0.62 0.02 -0.06 -0.04 1.41 0.70 2dhaA16 PHE 214 H -0.38 0.66 0.38 -0.55 8.34 8.44 2dhaA16 PHE 214 HA -0.04 0.41 1.03 -0.75 4.62 5.27 2dhaA16 PHE 214 HB2 -0.44 0.01 0.02 -0.04 3.15 2.70 2dhaA16 PHE 214 HB3 0.11 -0.04 0.04 -0.04 3.06 3.13 2dhaA16 PHE 214 HD2 -0.09 0.11 -0.14 -0.04 7.28 7.11 2dhaA16 PHE 214 HE2 -0.00 -0.02 -0.13 -0.04 7.38 7.19 2dhaA16 PHE 214 HZ 0.02 0.01 -0.08 -0.04 7.32 7.22 2dhaA16 VAL 215 H 0.33 0.17 0.32 -0.55 8.24 8.51 2dhaA16 VAL 215 HA 0.18 0.23 0.93 -0.75 4.13 4.72 2dhaA16 VAL 215 HB 0.05 -0.04 -0.05 -0.04 2.12 2.05 2dhaA16 VAL 215 HG13 -0.39 0.08 0.05 -0.04 0.97 0.67 2dhaA16 VAL 215 HG23 0.03 -0.02 -0.33 -0.04 0.95 0.59 2dhaA16 LEU 216 H -0.14 0.65 0.32 -0.55 8.37 8.65 2dhaA16 LEU 216 HA -0.10 0.15 0.83 -0.75 4.35 4.48 2dhaA16 LEU 216 HB2 -0.21 0.04 0.21 -0.04 1.64 1.65 2dhaA16 LEU 216 HB3 -0.22 -0.04 -0.02 -0.04 1.64 1.32 2dhaA16 LEU 216 HG -1.04 -0.07 -0.28 -0.04 1.64 0.21 2dhaA16 LEU 216 HD13 -0.43 0.09 0.01 -0.04 0.93 0.56 2dhaA16 LEU 216 HD23 -0.51 0.04 -0.10 -0.04 0.89 0.28 2dhaA16 PHE 217 H 0.07 0.17 0.14 -0.55 8.34 8.17 2dhaA16 PHE 217 HA -0.03 0.14 0.94 -0.75 4.62 4.92 2dhaA16 PHE 217 HB2 -0.01 0.07 0.09 -0.04 3.15 3.26 2dhaA16 PHE 217 HB3 0.09 -0.07 -0.00 -0.04 3.06 3.03 2dhaA16 PHE 217 HD2 -0.03 0.16 -0.23 -0.04 7.28 7.13 2dhaA16 PHE 217 HE2 -0.26 0.03 -0.22 -0.04 7.38 6.88 2dhaA16 PHE 217 HZ -1.85 -0.00 -0.15 -0.04 7.32 5.27 2dhaA16 ALA 218 H 0.16 0.23 0.17 -0.55 8.40 8.40 2dhaA16 ALA 218 HA 0.08 0.13 0.44 -0.75 4.34 4.23 2dhaA16 ALA 218 HB3 0.28 0.01 0.14 -0.04 1.41 1.80 2dhaA16 CYS 219 H 0.29 0.05 0.06 -0.55 8.50 8.34 2dhaA16 CYS 219 HA 0.04 0.36 0.83 -0.75 4.58 5.05 2dhaA16 CYS 219 HB2 -0.05 0.01 0.06 -0.04 2.97 2.94 2dhaA16 CYS 219 HB3 -0.05 -0.14 0.15 -0.04 2.97 2.89 2dhaA16 GLU 220 H -0.02 0.28 0.14 -0.55 8.60 8.45 2dhaA16 GLU 220 HA -0.04 0.07 0.43 -0.75 4.29 3.99 2dhaA16 GLU 220 HB2 -0.04 0.02 0.13 -0.04 2.09 2.16 2dhaA16 GLU 220 HB3 -0.03 0.07 0.12 -0.04 1.99 2.11 2dhaA16 GLU 220 HG2 -0.03 0.02 0.10 -0.04 2.34 2.39 2dhaA16 GLU 220 HG3 -0.05 0.00 -0.07 -0.04 2.34 2.18 2dhaA16 GLU 221 H -0.13 -0.01 -0.68 -0.55 8.60 7.24 2dhaA16 GLU 221 HA -0.12 0.13 0.42 -0.75 4.29 3.96 2dhaA16 GLU 221 HB2 -0.21 -0.01 0.05 -0.04 2.09 1.88 2dhaA16 GLU 221 HB3 -0.58 -0.01 0.01 -0.04 1.99 1.37 2dhaA16 GLU 221 HG2 -0.30 0.08 -0.10 -0.04 2.34 1.98 2dhaA16 GLU 221 HG3 -0.14 0.01 0.06 -0.04 2.34 2.22 2dhaA16 TYR 222 H -0.13 0.19 -0.14 -0.55 8.29 7.67 2dhaA16 TYR 222 HA 0.05 0.25 0.62 -0.75 4.56 4.73 2dhaA16 TYR 222 HB2 0.23 -0.05 0.08 -0.04 3.06 3.29 2dhaA16 TYR 222 HB3 0.29 0.07 -0.01 -0.04 2.98 3.28 2dhaA16 TYR 222 HD2 0.11 -0.02 0.12 -0.04 7.15 7.32 2dhaA16 TYR 222 HE2 0.05 0.03 0.04 -0.04 6.85 6.92 2dhaA16 ALA 223 H -0.08 0.19 -0.09 -0.55 8.40 7.88 2dhaA16 ALA 223 HA -0.96 0.12 0.29 -0.75 4.34 3.04 2dhaA16 ALA 223 HB3 -0.25 0.01 0.01 -0.04 1.41 1.13 2dhaA16 GLN 224 H -0.11 0.40 -0.07 -0.55 8.47 8.15 2dhaA16 GLN 224 HA -0.06 0.00 0.34 -0.75 4.36 3.89 2dhaA16 GLN 224 HB2 -0.05 0.10 0.12 -0.04 2.15 2.29 2dhaA16 GLN 224 HB3 -0.03 0.00 -0.01 -0.04 2.02 1.94 2dhaA16 GLN 224 HG2 -0.04 -0.05 0.07 -0.04 2.40 2.34 2dhaA16 GLN 224 HG3 -0.06 0.06 0.18 -0.04 2.39 2.53 2dhaA16 GLN 224 HE21 -0.03 -0.05 0.02 -0.04 6.97 6.87 2dhaA16 GLN 224 HE22 -0.03 -0.00 -0.01 -0.04 7.69 7.61 2dhaA16 ASN 225 H -0.02 0.26 -0.41 -0.55 8.53 7.81 2dhaA16 ASN 225 HA 0.02 0.01 0.36 -0.75 4.76 4.39 2dhaA16 ASN 225 HB2 0.08 0.14 0.08 -0.04 2.88 3.15 2dhaA16 ASN 225 HB3 0.09 -0.01 -0.02 -0.04 2.79 2.82 2dhaA16 ASN 225 HD21 0.11 0.07 0.05 -0.04 7.03 7.22 2dhaA16 ASN 225 HD22 0.04 -0.08 0.05 -0.04 7.74 7.71 2dhaA16 ALA 226 H -0.04 0.35 -0.63 -0.55 8.40 7.53 2dhaA16 ALA 226 HA 0.23 0.05 0.47 -0.75 4.34 4.34 2dhaA16 ALA 226 HB3 -0.02 -0.00 0.05 -0.04 1.41 1.40 2dhaA16 LEU 227 H -0.01 0.52 -0.22 -0.55 8.37 8.11 2dhaA16 LEU 227 HA 0.02 0.00 0.38 -0.75 4.35 4.00 2dhaA16 LEU 227 HB2 -0.02 0.18 0.13 -0.04 1.64 1.89 2dhaA16 LEU 227 HB3 -0.03 -0.05 0.03 -0.04 1.64 1.55 2dhaA16 LEU 227 HG -0.07 0.19 -0.06 -0.04 1.64 1.66 2dhaA16 LEU 227 HD13 -0.03 -0.03 -0.00 -0.04 0.93 0.83 2dhaA16 LEU 227 HD23 -0.04 -0.03 -0.15 -0.04 0.89 0.63 2dhaA16 ARG 228 H 0.03 0.31 -0.30 -0.55 8.46 7.95 2dhaA16 ARG 228 HA 0.03 0.02 0.36 -0.75 4.34 4.00 2dhaA16 ARG 228 HB2 0.02 0.25 0.09 -0.04 1.90 2.21 2dhaA16 ARG 228 HB3 0.00 -0.01 0.04 -0.04 1.80 1.80 2dhaA16 ARG 228 HG2 0.01 -0.02 0.05 -0.04 1.67 1.66 2dhaA16 ARG 228 HG3 0.01 -0.04 0.02 -0.04 1.67 1.62 2dhaA16 ARG 228 HD2 0.00 -0.06 -0.00 -0.04 3.22 3.12 2dhaA16 ARG 228 HD3 0.01 0.04 0.05 -0.04 3.22 3.28 2dhaA16 LYS 229 H 0.09 0.23 -0.94 -0.55 8.42 7.24 2dhaA16 LYS 229 HA 0.00 0.09 0.48 -0.75 4.32 4.14 2dhaA16 LYS 229 HB2 0.21 0.11 -0.02 -0.04 1.87 2.13 2dhaA16 LYS 229 HB3 -0.03 -0.11 0.08 -0.04 1.79 1.69 2dhaA16 LYS 229 HG2 -0.05 -0.04 -0.02 -0.04 1.46 1.31 2dhaA16 LYS 229 HG3 0.10 0.04 0.02 -0.04 1.46 1.58 2dhaA16 LYS 229 HD2 0.22 -0.05 0.03 -0.04 1.69 1.85 2dhaA16 LYS 229 HD3 0.35 -0.01 0.00 -0.04 1.68 1.98 2dhaA16 LYS 229 HE2 -0.65 0.11 -0.06 -0.04 2.99 2.35 2dhaA16 LYS 229 HE3 -0.80 -0.07 -0.01 -0.04 2.99 2.08 2dhaA16 HIS 230 H 0.13 0.47 -0.44 -0.55 8.41 8.02 2dhaA16 HIS 230 HA -0.06 -0.14 0.34 -0.75 4.63 4.03 2dhaA16 HIS 230 HB2 -0.06 0.16 0.19 -0.04 3.26 3.52 2dhaA16 HIS 230 HB3 -0.01 0.01 0.00 -0.04 3.20 3.16 2dhaA16 HIS 230 HD2 0.02 0.00 -0.06 -0.04 6.97 6.89 2dhaA16 HIS 230 HE1 0.06 -0.03 0.11 -0.04 7.75 7.84 2dhaA16 LYS 231 H -0.56 -0.01 0.35 -0.55 8.42 7.65 2dhaA16 LYS 231 HA -0.17 0.11 0.44 -0.75 4.32 3.94 2dhaA16 LYS 231 HB2 -0.11 0.17 -0.10 -0.04 1.87 1.80 2dhaA16 LYS 231 HB3 -0.02 -0.06 0.23 -0.04 1.79 1.89 2dhaA16 LYS 231 HG2 -1.30 -0.10 -0.02 -0.04 1.46 -0.00 2dhaA16 LYS 231 HG3 -0.15 -0.02 -0.06 -0.04 1.46 1.19 2dhaA16 LYS 231 HD2 -0.07 -0.05 0.00 -0.04 1.69 1.53 2dhaA16 LYS 231 HD3 -0.09 -0.00 0.03 -0.04 1.68 1.58 2dhaA16 LYS 231 HE2 -0.07 0.07 -0.06 -0.04 2.99 2.89 2dhaA16 LYS 231 HE3 -0.35 -0.04 0.01 -0.04 2.99 2.57 2dhaA16 ASP 232 H -0.01 0.02 -0.31 -0.55 8.40 7.55 2dhaA16 ASP 232 HA -0.04 0.06 0.35 -0.75 4.63 4.26 2dhaA16 ASP 232 HB2 -0.02 -0.20 0.06 -0.04 2.71 2.51 2dhaA16 ASP 232 HB3 -0.02 0.13 0.15 -0.04 2.70 2.91 2dhaA16 LEU 233 H -0.10 0.17 0.09 -0.55 8.37 7.98 2dhaA16 LEU 233 HA -0.20 0.28 0.72 -0.75 4.35 4.39 2dhaA16 LEU 233 HB2 -0.17 0.01 0.11 -0.04 1.64 1.55 2dhaA16 LEU 233 HB3 -0.23 -0.15 -0.01 -0.04 1.64 1.20 2dhaA16 LEU 233 HG -0.34 0.26 -0.32 -0.04 1.64 1.20 2dhaA16 LEU 233 HD13 -0.22 -0.01 -0.04 -0.04 0.93 0.62 2dhaA16 LEU 233 HD23 -1.48 -0.01 -0.17 -0.04 0.89 -0.81 2dhaA16 LEU 234 H -0.04 0.62 0.10 -0.55 8.37 8.50 2dhaA16 LEU 234 HA -0.02 0.16 1.00 -0.75 4.35 4.73 2dhaA16 LEU 234 HB2 0.20 0.02 -0.06 -0.04 1.64 1.76 2dhaA16 LEU 234 HB3 0.06 0.07 0.11 -0.04 1.64 1.84 2dhaA16 LEU 234 HG 0.07 0.01 0.01 -0.04 1.64 1.68 2dhaA16 LEU 234 HD13 0.21 0.01 -0.08 -0.04 0.93 1.02 2dhaA16 LEU 234 HD23 0.03 -0.01 -0.28 -0.04 0.89 0.59 2dhaA16 GLY 235 H -0.03 0.21 0.10 -0.55 8.43 8.16 2dhaA16 GLY 235 HA2 -0.02 0.03 0.29 -0.51 4.01 3.80 2dhaA16 GLY 235 HA3 -0.01 0.08 0.38 -0.51 4.01 3.95 2dhaA16 LYS 236 H -0.08 0.02 -0.35 -0.55 8.42 7.46 2dhaA16 LYS 236 HA -0.12 -0.00 0.20 -0.75 4.32 3.63 2dhaA16 LYS 236 HB2 -0.02 0.26 0.34 -0.04 1.87 2.40 2dhaA16 LYS 236 HB3 -0.03 -0.03 0.14 -0.04 1.79 1.84 2dhaA16 LYS 236 HG2 -0.04 -0.19 -0.51 -0.04 1.46 0.67 2dhaA16 LYS 236 HG3 -0.02 0.03 -0.15 -0.04 1.46 1.28 2dhaA16 LYS 236 HD2 -0.05 0.00 -0.03 -0.04 1.69 1.57 2dhaA16 LYS 236 HD3 -0.03 -0.01 -0.06 -0.04 1.68 1.54 2dhaA16 LYS 236 HE2 -0.01 0.03 0.00 -0.04 2.99 2.97 2dhaA16 LYS 236 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.92 2dhaA16 ARG 237 H -0.15 -0.04 -0.27 -0.55 8.46 7.45 2dhaA16 ARG 237 HA -0.01 0.07 0.62 -0.75 4.34 4.26 2dhaA16 ARG 237 HB2 -0.02 0.15 -0.03 -0.04 1.90 1.96 2dhaA16 ARG 237 HB3 -0.01 0.08 -0.05 -0.04 1.80 1.79 2dhaA16 ARG 237 HG2 -0.01 0.19 -0.58 -0.04 1.67 1.22 2dhaA16 ARG 237 HG3 -0.01 -0.13 -0.05 -0.04 1.67 1.44 2dhaA16 ARG 237 HD2 0.01 -0.02 0.08 -0.04 3.22 3.25 2dhaA16 ARG 237 HD3 0.02 0.16 0.27 -0.04 3.22 3.63 2dhaA16 TYR 238 H 0.18 0.11 0.09 -0.55 8.29 8.12 2dhaA16 TYR 238 HA -0.02 0.43 0.63 -0.75 4.56 4.84 2dhaA16 TYR 238 HB2 -0.02 -0.08 0.18 -0.04 3.06 3.10 2dhaA16 TYR 238 HB3 -0.05 0.06 0.05 -0.04 2.98 3.01 2dhaA16 TYR 238 HD2 -0.03 0.11 0.07 -0.04 7.15 7.27 2dhaA16 TYR 238 HE2 -0.02 -0.00 -0.01 -0.04 6.85 6.78 2dhaA16 ILE 239 H 0.03 0.41 0.12 -0.55 8.25 8.25 2dhaA16 ILE 239 HA 0.02 0.24 0.92 -0.75 4.18 4.60 2dhaA16 ILE 239 HB 0.03 -0.08 -0.09 -0.04 1.89 1.71 2dhaA16 ILE 239 HG12 -0.02 0.21 -0.31 -0.04 1.49 1.34 2dhaA16 ILE 239 HG13 0.01 0.15 -0.28 -0.04 1.21 1.05 2dhaA16 ILE 239 HG23 -0.06 0.08 -0.11 -0.04 0.93 0.79 2dhaA16 ILE 239 HD13 -0.00 -0.04 -0.11 -0.04 0.88 0.69 2dhaA16 GLU 240 H 0.01 0.53 0.30 -0.55 8.60 8.89 2dhaA16 GLU 240 HA -0.16 -0.01 1.04 -0.75 4.29 4.41 2dhaA16 GLU 240 HB2 0.20 0.07 0.12 -0.04 2.09 2.44 2dhaA16 GLU 240 HB3 -0.03 -0.01 0.11 -0.04 1.99 2.02 2dhaA16 GLU 240 HG2 0.20 -0.01 0.04 -0.04 2.34 2.53 2dhaA16 GLU 240 HG3 0.02 0.04 -0.26 -0.04 2.34 2.09 2dhaA16 LEU 241 H -0.49 0.21 0.25 -0.55 8.37 7.80 2dhaA16 LEU 241 HA -0.20 0.20 0.77 -0.75 4.35 4.38 2dhaA16 LEU 241 HB2 -0.06 0.01 0.02 -0.04 1.64 1.58 2dhaA16 LEU 241 HB3 -0.02 -0.03 -0.08 -0.04 1.64 1.47 2dhaA16 LEU 241 HG 0.04 -0.10 -0.78 -0.04 1.64 0.75 2dhaA16 LEU 241 HD13 0.27 0.02 -0.23 -0.04 0.93 0.95 2dhaA16 LEU 241 HD23 0.16 -0.01 -0.10 -0.04 0.89 0.90 2dhaA16 PHE 242 H 0.00 0.32 0.13 -0.55 8.34 8.24 2dhaA16 PHE 242 HA 0.01 0.06 0.64 -0.75 4.62 4.58 2dhaA16 PHE 242 HB2 0.05 0.00 0.01 -0.04 3.15 3.18 2dhaA16 PHE 242 HB3 0.02 -0.00 0.11 -0.04 3.06 3.15 2dhaA16 PHE 242 HD2 0.01 0.03 -0.02 -0.04 7.28 7.26 2dhaA16 PHE 242 HE2 0.03 -0.02 -0.03 -0.04 7.38 7.33 2dhaA16 PHE 242 HZ 0.18 0.00 0.00 -0.04 7.32 7.46 2dhaA16 ARG 243 H 0.12 0.13 0.14 -0.55 8.46 8.30 2dhaA16 ARG 243 HA 0.04 0.05 0.45 -0.75 4.34 4.13 2dhaA16 ARG 243 HB2 0.05 -0.01 0.14 -0.04 1.90 2.04 2dhaA16 ARG 243 HB3 0.03 0.04 -0.00 -0.04 1.80 1.83 2dhaA16 ARG 243 HG2 -0.02 0.01 0.03 -0.04 1.67 1.65 2dhaA16 ARG 243 HG3 0.00 -0.00 0.05 -0.04 1.67 1.68 2dhaA16 ARG 243 HD2 -0.02 -0.00 0.01 -0.04 3.22 3.17 2dhaA16 ARG 243 HD3 0.01 0.01 0.03 -0.04 3.22 3.22 2dhaA16 SER 244 H 0.06 0.54 0.42 -0.55 8.46 8.94 2dhaA16 SER 244 HA 0.07 0.12 0.81 -0.75 4.49 4.75 2dhaA16 SER 244 HB2 0.22 0.03 -0.24 -0.04 3.95 3.92 2dhaA16 SER 244 HB3 0.14 -0.06 -0.63 -0.04 3.93 3.34 2dhaA16 THR 245 H -0.00 0.14 0.16 -0.55 8.28 8.03 2dhaA16 THR 245 HA -0.01 0.26 0.99 -0.75 4.39 4.87 2dhaA16 THR 245 HB -0.01 -0.01 0.14 -0.04 4.32 4.39 2dhaA16 THR 245 HG23 0.00 0.07 -0.20 -0.04 1.22 1.05 2dhaA16 ALA 246 H -0.03 0.25 0.18 -0.55 8.40 8.25 2dhaA16 ALA 246 HA -0.06 0.11 0.34 -0.75 4.34 3.98 2dhaA16 ALA 246 HB3 -0.03 0.04 0.13 -0.04 1.41 1.52 2dhaA16 ALA 247 H -0.03 0.08 -0.18 -0.55 8.40 7.72 2dhaA16 ALA 247 HA -0.02 0.09 0.35 -0.75 4.34 4.01 2dhaA16 ALA 247 HB3 -0.01 0.03 0.03 -0.04 1.41 1.41 2dhaA16 GLU 248 H -0.03 0.01 -0.17 -0.55 8.60 7.87 2dhaA16 GLU 248 HA 0.00 0.05 0.34 -0.75 4.29 3.92 2dhaA16 GLU 248 HB2 0.01 -0.01 0.16 -0.04 2.09 2.21 2dhaA16 GLU 248 HB3 -0.04 0.01 0.20 -0.04 1.99 2.13 2dhaA16 GLU 248 HG2 0.10 0.03 0.02 -0.04 2.34 2.45 2dhaA16 GLU 248 HG3 0.10 0.02 -0.22 -0.04 2.34 2.19 2dhaA16 VAL 249 H -0.20 0.48 -0.28 -0.55 8.24 7.70 2dhaA16 VAL 249 HA -0.50 0.01 0.34 -0.75 4.13 3.23 2dhaA16 VAL 249 HB -0.25 0.17 0.13 -0.04 2.12 2.13 2dhaA16 VAL 249 HG13 -0.36 -0.01 -0.18 -0.04 0.97 0.38 2dhaA16 VAL 249 HG23 -1.00 0.02 -0.14 -0.04 0.95 -0.21 2dhaA16 GLN 250 H -0.08 0.50 0.04 -0.55 8.47 8.38 2dhaA16 GLN 250 HA 0.00 -0.02 0.33 -0.75 4.36 3.92 2dhaA16 GLN 250 HB2 -0.01 0.10 0.10 -0.04 2.15 2.30 2dhaA16 GLN 250 HB3 0.00 -0.04 0.06 -0.04 2.02 2.01 2dhaA16 GLN 250 HG2 -0.00 -0.04 0.03 -0.04 2.40 2.35 2dhaA16 GLN 250 HG3 -0.03 0.23 0.09 -0.04 2.39 2.64 2dhaA16 GLN 250 HE21 0.00 -0.00 -0.00 -0.04 6.97 6.93 2dhaA16 GLN 250 HE22 0.00 -0.01 -0.03 -0.04 7.69 7.61 2dhaA16 GLN 251 H -0.00 0.45 -0.68 -0.55 8.47 7.70 2dhaA16 GLN 251 HA 0.02 0.01 0.52 -0.75 4.36 4.16 2dhaA16 GLN 251 HB2 0.02 0.23 0.19 -0.04 2.15 2.55 2dhaA16 GLN 251 HB3 0.03 -0.05 -0.01 -0.04 2.02 1.95 2dhaA16 GLN 251 HG2 0.01 -0.03 -0.03 -0.04 2.40 2.30 2dhaA16 GLN 251 HG3 0.01 -0.03 -0.01 -0.04 2.39 2.32 2dhaA16 GLN 251 HE21 0.00 -0.02 -0.14 -0.04 6.97 6.77 2dhaA16 GLN 251 HE22 -0.00 -0.09 -0.04 -0.04 7.69 7.51 2dhaA16 VAL 252 H 0.10 0.63 0.20 -0.55 8.24 8.62 2dhaA16 VAL 252 HA 0.14 -0.00 0.40 -0.75 4.13 3.91 2dhaA16 VAL 252 HB 0.43 0.06 0.12 -0.04 2.12 2.68 2dhaA16 VAL 252 HG13 0.22 -0.02 -0.07 -0.04 0.97 1.05 2dhaA16 VAL 252 HG23 0.25 0.04 0.01 -0.04 0.95 1.21 2dhaA16 LEU 253 H 0.12 0.61 -0.30 -0.55 8.37 8.26 2dhaA16 LEU 253 HA 0.12 0.01 0.35 -0.75 4.35 4.07 2dhaA16 LEU 253 HB2 0.05 0.13 0.08 -0.04 1.64 1.86 2dhaA16 LEU 253 HB3 0.05 -0.03 0.01 -0.04 1.64 1.63 2dhaA16 LEU 253 HG 0.10 0.23 -0.17 -0.04 1.64 1.77 2dhaA16 LEU 253 HD13 0.01 -0.03 -0.15 -0.04 0.93 0.72 2dhaA16 LEU 253 HD23 0.09 -0.02 -0.12 -0.04 0.89 0.80 2dhaA16 ASN 254 H 0.06 0.43 -0.12 -0.55 8.53 8.36 2dhaA16 ASN 254 HA 0.05 -0.02 0.43 -0.75 4.76 4.46 2dhaA16 ASN 254 HB2 0.02 -0.06 0.10 -0.04 2.88 2.91 2dhaA16 ASN 254 HB3 0.03 0.14 0.21 -0.04 2.79 3.13 2dhaA16 ASN 254 HD21 0.02 0.02 0.18 -0.04 7.03 7.21 2dhaA16 ASN 254 HD22 0.01 -0.09 0.08 -0.04 7.74 7.70 2dhaA16 ARG 255 H 0.05 0.53 -0.24 -0.55 8.46 8.25 2dhaA16 ARG 255 HA -0.05 -0.06 0.32 -0.75 4.34 3.80 2dhaA16 ARG 255 HB2 -0.02 -0.00 0.11 -0.04 1.90 1.95 2dhaA16 ARG 255 HB3 0.02 0.23 0.16 -0.04 1.80 2.17 2dhaA16 ARG 255 HG2 -0.36 0.01 -0.24 -0.04 1.67 1.04 2dhaA16 ARG 255 HG3 -0.14 -0.05 0.01 -0.04 1.67 1.45 2dhaA16 ARG 255 HD2 -0.08 -0.04 0.01 -0.04 3.22 3.07 2dhaA16 ARG 255 HD3 -0.62 0.02 -0.05 -0.04 3.22 2.53 2dhaA16 PHE 256 H 0.21 0.36 -0.22 -0.55 8.34 8.13 2dhaA16 PHE 256 HA -0.11 0.07 0.50 -0.75 4.62 4.32 2dhaA16 PHE 256 HB2 -0.15 0.08 0.09 -0.04 3.15 3.12 2dhaA16 PHE 256 HB3 -0.37 -0.04 -0.06 -0.04 3.06 2.55 2dhaA16 PHE 256 HD2 -0.61 0.13 0.03 -0.04 7.28 6.79 2dhaA16 PHE 256 HE2 -0.12 0.01 0.00 -0.04 7.38 7.23 2dhaA16 PHE 256 HZ -0.07 0.02 -0.02 -0.04 7.32 7.21 2dhaA16 SER 257 H 0.12 0.49 0.01 -0.55 8.46 8.54 2dhaA16 SER 257 HA 0.08 0.01 0.37 -0.75 4.49 4.20 2dhaA16 SER 257 HB2 0.05 -0.06 0.22 -0.04 3.95 4.12 2dhaA16 SER 257 HB3 0.05 -0.03 0.02 -0.04 3.93 3.93 2dhaA16 SER 258 H 0.04 0.64 -0.04 -0.55 8.46 8.55 2dhaA16 SER 258 HA 0.03 0.03 0.40 -0.75 4.49 4.20 2dhaA16 SER 258 HB2 0.02 -0.06 0.09 -0.04 3.95 3.96 2dhaA16 SER 258 HB3 0.00 0.04 0.08 -0.04 3.93 4.02 2dhaA16 ALA 259 H 0.00 0.32 -0.28 -0.55 8.40 7.90 2dhaA16 ALA 259 HA -0.02 0.00 0.29 -0.75 4.34 3.87 2dhaA16 ALA 259 HB3 0.10 0.04 0.01 -0.04 1.41 1.53 2dhaA16 SER 260 H -0.01 -0.05 -0.32 -0.55 8.46 7.53 2dhaA16 SER 260 HA 0.01 0.23 0.79 -0.75 4.49 4.76 2dhaA16 SER 260 HB2 0.01 0.09 -0.04 -0.04 3.95 3.96 2dhaA16 SER 260 HB3 -0.00 -0.13 0.07 -0.04 3.93 3.83 2dhaA16 GLY 261 H -0.02 -0.01 -0.01 -0.55 8.43 7.84 2dhaA16 GLY 261 HA2 -0.02 0.23 0.56 -0.51 4.01 4.26 2dhaA16 GLY 261 HA3 -0.02 -0.04 -0.25 -0.51 4.01 3.20 2dhaA16 PRO 262 HA -0.02 -0.11 0.36 -0.51 4.44 4.16 2dhaA16 PRO 262 HB2 -0.02 0.06 -0.04 -0.04 2.28 2.23 2dhaA16 PRO 262 HB3 -0.03 0.04 0.09 -0.04 2.02 2.08 2dhaA16 PRO 262 HG2 -0.03 0.02 0.08 -0.04 2.03 2.06 2dhaA16 PRO 262 HG3 -0.04 0.05 0.08 -0.04 2.03 2.08 2dhaA16 PRO 262 HD2 -0.05 0.15 0.30 -0.04 3.68 4.04 2dhaA16 PRO 262 HD3 -0.08 0.12 0.20 -0.04 3.65 3.85 2dhaA16 SER 263 H -0.02 0.24 -0.13 -0.55 8.46 8.00 2dhaA16 SER 263 HA -0.01 0.13 0.81 -0.75 4.49 4.67 2dhaA16 SER 263 HB2 -0.01 0.09 0.04 -0.04 3.95 4.02 2dhaA16 SER 263 HB3 -0.01 -0.04 0.02 -0.04 3.93 3.86 2dhaA16 SER 264 H -0.01 0.17 0.04 -0.55 8.46 8.12 2dhaA16 SER 264 HA -0.01 0.03 0.27 -0.75 4.49 4.03 2dhaA16 SER 264 HB2 -0.00 -0.02 0.03 -0.04 3.95 3.91 2dhaA16 SER 264 HB3 -0.00 0.01 0.03 -0.04 3.93 3.92 2dhaA16 GLY 265 H -0.01 0.08 0.07 -0.55 8.43 8.04 2dhaA16 GLY 265 HA2 -0.01 0.11 0.32 -0.51 4.01 3.93 2dhaA16 GLY 265 HA3 -0.01 0.12 0.19 -0.51 4.01 3.81