============================================================================= 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 -4.052 2.822 4.093 -99.200 -91.000 PHE 33 1.000 3.256 -14.015 -4.991 -99.200 -91.000 PHE 43 1.000 10.813 -1.164 1.951 -99.200 -91.000 PHE 44 1.000 8.041 2.073 2.782 -99.200 -91.000 HIS 47 0.900 16.993 5.877 6.485 -99.200 -91.000 PHE 59 1.000 0.738 -5.763 3.695 -99.200 -91.000 TYR 62 0.840 -6.804 -11.442 -7.082 -99.200 -91.000 PHE 72 1.000 -3.215 1.350 -2.511 -99.200 -91.000 PHE 75 1.000 5.467 6.348 3.942 -99.200 -91.000 TYR 80 0.840 8.433 11.642 8.591 -99.200 -91.000 HIS 88 0.900 11.405 2.774 -8.717 -99.200 -91.000 TYR 96 0.840 15.999 -6.792 -7.813 -99.200 -91.000 PHE 100 1.000 5.761 2.656 -9.520 -99.200 -91.000 PHE 114 1.000 -5.822 -5.001 -7.942 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dhaA6 GLY 143 HA2 0.02 0.03 0.18 -0.51 4.01 3.73 2dhaA6 GLY 143 HA3 0.02 -0.04 0.18 -0.51 4.01 3.66 2dhaA6 SER 144 H 0.02 0.20 0.16 -0.55 8.46 8.29 2dhaA6 SER 144 HA 0.01 0.15 0.98 -0.75 4.49 4.88 2dhaA6 SER 144 HB2 0.01 0.01 0.02 -0.04 3.95 3.95 2dhaA6 SER 144 HB3 0.01 0.01 -0.05 -0.04 3.93 3.86 2dhaA6 SER 145 H 0.02 0.14 0.17 -0.55 8.46 8.24 2dhaA6 SER 145 HA 0.02 0.25 0.88 -0.75 4.49 4.89 2dhaA6 SER 145 HB2 0.02 0.03 -0.03 -0.04 3.95 3.94 2dhaA6 SER 145 HB3 0.02 -0.02 0.11 -0.04 3.93 3.99 2dhaA6 GLY 146 H 0.02 0.34 0.24 -0.55 8.43 8.48 2dhaA6 GLY 146 HA2 0.01 -0.05 0.31 -0.51 4.01 3.78 2dhaA6 GLY 146 HA3 0.01 0.12 0.96 -0.51 4.01 4.59 2dhaA6 SER 147 H 0.01 0.09 0.17 -0.55 8.46 8.18 2dhaA6 SER 147 HA 0.01 0.06 0.52 -0.75 4.49 4.33 2dhaA6 SER 147 HB2 0.01 -0.03 0.16 -0.04 3.95 4.05 2dhaA6 SER 147 HB3 0.01 0.02 0.01 -0.04 3.93 3.93 2dhaA6 SER 148 H 0.01 -0.01 -0.05 -0.55 8.46 7.87 2dhaA6 SER 148 HA 0.01 0.14 0.66 -0.75 4.49 4.54 2dhaA6 SER 148 HB2 0.01 0.02 0.02 -0.04 3.95 3.97 2dhaA6 SER 148 HB3 0.01 -0.04 0.03 -0.04 3.93 3.88 2dhaA6 GLY 149 H 0.01 0.10 0.08 -0.55 8.43 8.08 2dhaA6 GLY 149 HA2 0.02 -0.00 0.33 -0.51 4.01 3.84 2dhaA6 GLY 149 HA3 0.02 0.13 0.74 -0.51 4.01 4.38 2dhaA6 GLY 150 H 0.02 0.42 0.13 -0.55 8.43 8.45 2dhaA6 GLY 150 HA2 0.03 0.10 0.61 -0.51 4.01 4.24 2dhaA6 GLY 150 HA3 0.04 0.02 0.29 -0.51 4.01 3.86 2dhaA6 GLY 151 H 0.05 0.11 0.13 -0.55 8.43 8.16 2dhaA6 GLY 151 HA2 0.04 -0.02 0.42 -0.51 4.01 3.94 2dhaA6 GLY 151 HA3 0.03 0.07 0.46 -0.51 4.01 4.06 2dhaA6 THR 152 H 0.02 0.16 0.09 -0.55 8.28 8.01 2dhaA6 THR 152 HA 0.02 0.12 0.72 -0.75 4.39 4.49 2dhaA6 THR 152 HB -0.00 0.01 0.16 -0.04 4.32 4.44 2dhaA6 THR 152 HG23 0.00 -0.04 -0.03 -0.04 1.22 1.12 2dhaA6 SER 153 H 0.02 0.14 0.24 -0.55 8.46 8.31 2dhaA6 SER 153 HA 0.01 0.23 0.88 -0.75 4.49 4.86 2dhaA6 SER 153 HB2 0.02 0.03 0.01 -0.04 3.95 3.96 2dhaA6 SER 153 HB3 0.02 0.07 -0.18 -0.04 3.93 3.80 2dhaA6 ASN 154 H 0.02 0.08 0.20 -0.55 8.53 8.28 2dhaA6 ASN 154 HA 0.02 0.17 0.52 -0.75 4.76 4.72 2dhaA6 ASN 154 HB2 0.02 0.07 -0.00 -0.04 2.88 2.92 2dhaA6 ASN 154 HB3 0.02 0.06 0.10 -0.04 2.79 2.93 2dhaA6 ASN 154 HD21 0.02 -0.01 0.07 -0.04 7.03 7.07 2dhaA6 ASN 154 HD22 0.02 0.26 0.10 -0.04 7.74 8.07 2dhaA6 GLU 155 H 0.02 0.08 0.02 -0.55 8.60 8.18 2dhaA6 GLU 155 HA 0.04 0.14 0.41 -0.75 4.29 4.12 2dhaA6 GLU 155 HB2 0.03 0.06 0.09 -0.04 2.09 2.23 2dhaA6 GLU 155 HB3 0.02 -0.07 0.07 -0.04 1.99 1.97 2dhaA6 GLU 155 HG2 0.03 0.02 -0.04 -0.04 2.34 2.31 2dhaA6 GLU 155 HG3 0.05 0.01 -0.36 -0.04 2.34 2.00 2dhaA6 VAL 156 H 0.02 0.01 -0.43 -0.55 8.24 7.29 2dhaA6 VAL 156 HA 0.05 0.08 0.25 -0.75 4.13 3.76 2dhaA6 VAL 156 HB 0.02 0.08 -0.12 -0.04 2.12 2.05 2dhaA6 VAL 156 HG13 0.00 -0.00 -0.16 -0.04 0.97 0.77 2dhaA6 VAL 156 HG23 -0.03 -0.04 -0.16 -0.04 0.95 0.69 2dhaA6 ALA 157 H 0.04 0.29 -0.54 -0.55 8.40 7.64 2dhaA6 ALA 157 HA 0.04 0.01 0.29 -0.75 4.34 3.92 2dhaA6 ALA 157 HB3 0.02 0.08 0.11 -0.04 1.41 1.58 2dhaA6 GLN 158 H 0.05 0.34 -0.29 -0.55 8.47 8.02 2dhaA6 GLN 158 HA 0.02 0.01 0.42 -0.75 4.36 4.06 2dhaA6 GLN 158 HB2 0.06 0.17 0.12 -0.04 2.15 2.46 2dhaA6 GLN 158 HB3 0.03 -0.02 0.01 -0.04 2.02 2.00 2dhaA6 GLN 158 HG2 0.03 0.04 0.07 -0.04 2.40 2.50 2dhaA6 GLN 158 HG3 0.03 -0.02 0.03 -0.04 2.39 2.39 2dhaA6 GLN 158 HE21 0.01 0.00 -0.01 -0.04 6.97 6.94 2dhaA6 GLN 158 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.63 2dhaA6 PHE 159 H 0.18 0.32 -0.22 -0.55 8.34 8.06 2dhaA6 PHE 159 HA -0.02 0.08 0.35 -0.75 4.62 4.28 2dhaA6 PHE 159 HB2 -0.00 0.02 0.00 -0.04 3.15 3.13 2dhaA6 PHE 159 HB3 -0.02 0.06 0.09 -0.04 3.06 3.15 2dhaA6 PHE 159 HD2 -0.04 0.09 -0.35 -0.04 7.28 6.93 2dhaA6 PHE 159 HE2 -0.08 -0.01 -0.40 -0.04 7.38 6.85 2dhaA6 PHE 159 HZ 0.02 -0.09 -0.61 -0.04 7.32 6.61 2dhaA6 LEU 160 H 0.14 0.57 -0.20 -0.55 8.37 8.33 2dhaA6 LEU 160 HA -0.04 0.09 0.62 -0.75 4.35 4.26 2dhaA6 LEU 160 HB2 0.05 0.08 -0.01 -0.04 1.64 1.72 2dhaA6 LEU 160 HB3 0.01 -0.07 0.02 -0.04 1.64 1.57 2dhaA6 LEU 160 HG 0.21 0.00 -0.13 -0.04 1.64 1.68 2dhaA6 LEU 160 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.80 2dhaA6 LEU 160 HD23 0.03 -0.01 -0.02 -0.04 0.89 0.84 2dhaA6 SER 161 H 0.01 0.26 -0.31 -0.55 8.46 7.87 2dhaA6 SER 161 HA -0.01 -0.04 0.37 -0.75 4.49 4.05 2dhaA6 SER 161 HB2 0.01 0.08 0.05 -0.04 3.95 4.05 2dhaA6 SER 161 HB3 -0.01 0.09 0.17 -0.04 3.93 4.13 2dhaA6 LYS 162 H -0.08 0.31 -0.38 -0.55 8.42 7.72 2dhaA6 LYS 162 HA -0.05 -0.07 0.37 -0.75 4.32 3.81 2dhaA6 LYS 162 HB2 -0.16 -0.01 -0.02 -0.04 1.87 1.64 2dhaA6 LYS 162 HB3 -0.09 -0.04 -0.03 -0.04 1.79 1.59 2dhaA6 LYS 162 HG2 -0.07 -0.04 0.03 -0.04 1.46 1.33 2dhaA6 LYS 162 HG3 -0.18 0.21 0.06 -0.04 1.46 1.51 2dhaA6 LYS 162 HD2 -0.18 -0.02 -0.05 -0.04 1.69 1.40 2dhaA6 LYS 162 HD3 -0.09 -0.08 -0.08 -0.04 1.68 1.38 2dhaA6 LYS 162 HE2 -0.05 -0.08 -0.18 -0.04 2.99 2.63 2dhaA6 LYS 162 HE3 -0.04 -0.05 -0.10 -0.04 2.99 2.76 2dhaA6 GLU 163 H -0.03 0.07 0.22 -0.55 8.60 8.31 2dhaA6 GLU 163 HA -0.03 0.14 0.76 -0.75 4.29 4.40 2dhaA6 GLU 163 HB2 -0.02 -0.02 0.09 -0.04 2.09 2.10 2dhaA6 GLU 163 HB3 -0.02 -0.09 0.12 -0.04 1.99 1.97 2dhaA6 GLU 163 HG2 -0.01 -0.07 0.05 -0.04 2.34 2.27 2dhaA6 GLU 163 HG3 -0.02 0.13 -0.04 -0.04 2.34 2.37 2dhaA6 ASN 164 H -0.02 0.10 0.20 -0.55 8.53 8.26 2dhaA6 ASN 164 HA -0.01 -0.04 0.41 -0.75 4.76 4.36 2dhaA6 ASN 164 HB2 -0.01 0.18 -0.24 -0.04 2.88 2.77 2dhaA6 ASN 164 HB3 0.00 0.01 0.33 -0.04 2.79 3.10 2dhaA6 ASN 164 HD21 -0.01 -0.04 -0.16 -0.04 7.03 6.79 2dhaA6 ASN 164 HD22 -0.01 -0.00 0.01 -0.04 7.74 7.70 2dhaA6 GLN 165 H -0.03 0.05 0.04 -0.55 8.47 8.00 2dhaA6 GLN 165 HA 0.01 0.54 0.96 -0.75 4.36 5.12 2dhaA6 GLN 165 HB2 -0.10 -0.01 -0.12 -0.04 2.15 1.88 2dhaA6 GLN 165 HB3 -0.08 -0.08 0.04 -0.04 2.02 1.87 2dhaA6 GLN 165 HG2 -0.06 -0.06 -0.94 -0.04 2.40 1.30 2dhaA6 GLN 165 HG3 -0.11 -0.04 -0.26 -0.04 2.39 1.93 2dhaA6 GLN 165 HE21 -0.01 -0.15 -0.00 -0.04 6.97 6.76 2dhaA6 GLN 165 HE22 -0.04 0.18 -0.12 -0.04 7.69 7.67 2dhaA6 VAL 166 H 0.07 0.55 0.18 -0.55 8.24 8.48 2dhaA6 VAL 166 HA 0.03 0.15 1.00 -0.75 4.13 4.55 2dhaA6 VAL 166 HB 0.14 -0.06 -0.03 -0.04 2.12 2.13 2dhaA6 VAL 166 HG13 0.01 0.01 -0.14 -0.04 0.97 0.81 2dhaA6 VAL 166 HG23 0.03 -0.01 -0.40 -0.04 0.95 0.53 2dhaA6 ILE 167 H 0.03 0.13 0.16 -0.55 8.25 8.02 2dhaA6 ILE 167 HA 0.11 0.45 0.80 -0.75 4.18 4.78 2dhaA6 ILE 167 HB 0.03 -0.05 -0.21 -0.04 1.89 1.61 2dhaA6 ILE 167 HG12 -0.06 0.13 -0.13 -0.04 1.49 1.39 2dhaA6 ILE 167 HG13 -0.05 -0.07 -0.12 -0.04 1.21 0.93 2dhaA6 ILE 167 HG23 0.15 -0.03 -0.15 -0.04 0.93 0.86 2dhaA6 ILE 167 HD13 -0.02 -0.02 -0.18 -0.04 0.88 0.61 2dhaA6 VAL 168 H 0.23 0.40 0.32 -0.55 8.24 8.64 2dhaA6 VAL 168 HA 0.14 0.08 0.95 -0.75 4.13 4.56 2dhaA6 VAL 168 HB 0.17 -0.05 -0.03 -0.04 2.12 2.16 2dhaA6 VAL 168 HG13 0.06 0.02 -0.17 -0.04 0.97 0.84 2dhaA6 VAL 168 HG23 0.07 0.03 -0.31 -0.04 0.95 0.69 2dhaA6 ARG 169 H 0.19 0.59 0.15 -0.55 8.46 8.84 2dhaA6 ARG 169 HA 0.13 0.19 0.87 -0.75 4.34 4.78 2dhaA6 ARG 169 HB2 0.32 -0.08 0.01 -0.04 1.90 2.11 2dhaA6 ARG 169 HB3 0.26 0.11 0.17 -0.04 1.80 2.29 2dhaA6 ARG 169 HG2 0.12 -0.03 -0.31 -0.04 1.67 1.40 2dhaA6 ARG 169 HG3 -0.03 0.02 -0.01 -0.04 1.67 1.60 2dhaA6 ARG 169 HD2 0.10 -0.01 -0.07 -0.04 3.22 3.20 2dhaA6 ARG 169 HD3 0.19 -0.02 -0.04 -0.04 3.22 3.30 2dhaA6 MET 170 H -0.23 0.75 0.33 -0.55 8.47 8.77 2dhaA6 MET 170 HA -0.02 0.22 0.87 -0.75 4.52 4.84 2dhaA6 MET 170 HB2 -0.21 -0.07 -0.07 -0.04 2.15 1.76 2dhaA6 MET 170 HB3 -0.14 0.04 -0.14 -0.04 2.03 1.75 2dhaA6 MET 170 HG2 0.03 0.12 -0.13 -0.04 2.63 2.61 2dhaA6 MET 170 HG3 0.02 -0.05 -0.31 -0.04 2.56 2.18 2dhaA6 MET 170 HE3 -0.33 0.01 -0.15 -0.04 2.10 1.58 2dhaA6 ARG 171 H 0.01 0.39 0.12 -0.55 8.46 8.43 2dhaA6 ARG 171 HA -0.05 0.15 0.86 -0.75 4.34 4.55 2dhaA6 ARG 171 HB2 0.06 0.02 -0.09 -0.04 1.90 1.85 2dhaA6 ARG 171 HB3 0.23 -0.01 -0.07 -0.04 1.80 1.92 2dhaA6 ARG 171 HG2 0.10 0.01 -0.40 -0.04 1.67 1.34 2dhaA6 ARG 171 HG3 0.05 -0.02 -0.08 -0.04 1.67 1.59 2dhaA6 ARG 171 HD2 0.17 -0.02 -0.09 -0.04 3.22 3.25 2dhaA6 ARG 171 HD3 0.10 0.01 -0.08 -0.04 3.22 3.22 2dhaA6 GLY 172 H -0.04 0.18 0.04 -0.55 8.43 8.06 2dhaA6 GLY 172 HA2 -0.06 0.03 0.29 -0.51 4.01 3.76 2dhaA6 GLY 172 HA3 -0.02 0.16 0.73 -0.51 4.01 4.37 2dhaA6 LEU 173 H -0.09 0.20 -0.06 -0.55 8.37 7.87 2dhaA6 LEU 173 HA -0.10 0.10 0.41 -0.75 4.35 4.01 2dhaA6 LEU 173 HB2 -0.06 0.25 0.03 -0.04 1.64 1.83 2dhaA6 LEU 173 HB3 0.00 0.02 -0.16 -0.04 1.64 1.45 2dhaA6 LEU 173 HG -0.12 -0.07 -0.29 -0.04 1.64 1.12 2dhaA6 LEU 173 HD13 -0.16 -0.00 -0.25 -0.04 0.93 0.48 2dhaA6 LEU 173 HD23 -0.15 -0.01 -0.16 -0.04 0.89 0.53 2dhaA6 PRO 174 HA -0.24 0.06 0.36 -0.51 4.44 4.11 2dhaA6 PRO 174 HB2 -0.04 -0.29 0.12 -0.04 2.28 2.04 2dhaA6 PRO 174 HB3 -0.05 0.10 0.10 -0.04 2.02 2.14 2dhaA6 PRO 174 HG2 -0.05 0.05 0.07 -0.04 2.03 2.07 2dhaA6 PRO 174 HG3 -0.07 0.13 0.07 -0.04 2.03 2.12 2dhaA6 PRO 174 HD2 -0.07 -0.01 0.14 -0.04 3.68 3.70 2dhaA6 PRO 174 HD3 -0.09 0.34 0.20 -0.04 3.65 4.07 2dhaA6 PHE 175 H -0.41 0.16 0.18 -0.55 8.34 7.72 2dhaA6 PHE 175 HA 0.01 0.11 0.34 -0.75 4.62 4.33 2dhaA6 PHE 175 HB2 0.01 -0.05 0.07 -0.04 3.15 3.14 2dhaA6 PHE 175 HB3 0.01 0.02 0.10 -0.04 3.06 3.16 2dhaA6 PHE 175 HD2 0.02 -0.00 0.05 -0.04 7.28 7.31 2dhaA6 PHE 175 HE2 0.04 0.04 -0.01 -0.04 7.38 7.42 2dhaA6 PHE 175 HZ 0.04 -0.01 0.01 -0.04 7.32 7.32 2dhaA6 THR 176 H 0.06 -0.11 -0.73 -0.55 8.28 6.96 2dhaA6 THR 176 HA 0.03 0.15 0.64 -0.75 4.39 4.45 2dhaA6 THR 176 HB 0.01 -0.02 -0.03 -0.04 4.32 4.24 2dhaA6 THR 176 HG23 0.05 0.01 -0.07 -0.04 1.22 1.17 2dhaA6 ALA 177 H -0.00 0.08 -0.16 -0.55 8.40 7.77 2dhaA6 ALA 177 HA -0.01 -0.10 0.32 -0.75 4.34 3.79 2dhaA6 ALA 177 HB3 0.02 -0.02 -0.01 -0.04 1.41 1.36 2dhaA6 THR 178 H -0.02 0.05 0.19 -0.55 8.28 7.95 2dhaA6 THR 178 HA -0.75 0.29 0.74 -0.75 4.39 3.91 2dhaA6 THR 178 HB -0.21 -0.21 0.11 -0.04 4.32 3.97 2dhaA6 THR 178 HG23 -0.25 0.11 -0.03 -0.04 1.22 1.01 2dhaA6 ALA 179 H -0.48 0.29 0.12 -0.55 8.40 7.78 2dhaA6 ALA 179 HA 0.53 0.09 0.33 -0.75 4.34 4.55 2dhaA6 ALA 179 HB3 0.18 0.05 0.10 -0.04 1.41 1.70 2dhaA6 GLU 180 H -0.00 0.16 -0.19 -0.55 8.60 8.02 2dhaA6 GLU 180 HA 0.04 0.05 0.36 -0.75 4.29 3.98 2dhaA6 GLU 180 HB2 0.01 0.06 0.05 -0.04 2.09 2.16 2dhaA6 GLU 180 HB3 -0.00 0.02 0.08 -0.04 1.99 2.05 2dhaA6 GLU 180 HG2 -0.02 0.07 -0.04 -0.04 2.34 2.31 2dhaA6 GLU 180 HG3 -0.03 -0.16 -0.07 -0.04 2.34 2.04 2dhaA6 GLU 181 H 0.04 0.29 -0.56 -0.55 8.60 7.83 2dhaA6 GLU 181 HA 0.03 0.12 0.54 -0.75 4.29 4.23 2dhaA6 GLU 181 HB2 0.01 -0.14 0.14 -0.04 2.09 2.06 2dhaA6 GLU 181 HB3 0.05 0.09 0.04 -0.04 1.99 2.13 2dhaA6 GLU 181 HG2 0.04 0.02 -0.04 -0.04 2.34 2.32 2dhaA6 GLU 181 HG3 0.02 0.02 0.03 -0.04 2.34 2.37 2dhaA6 VAL 182 H 0.14 0.39 -0.05 -0.55 8.24 8.16 2dhaA6 VAL 182 HA 0.04 0.08 0.48 -0.75 4.13 3.98 2dhaA6 VAL 182 HB 0.16 0.06 0.09 -0.04 2.12 2.38 2dhaA6 VAL 182 HG13 0.25 -0.02 -0.15 -0.04 0.97 1.00 2dhaA6 VAL 182 HG23 0.04 0.02 -0.15 -0.04 0.95 0.81 2dhaA6 VAL 183 H 0.10 0.67 -0.03 -0.55 8.24 8.43 2dhaA6 VAL 183 HA 0.08 -0.02 0.28 -0.75 4.13 3.72 2dhaA6 VAL 183 HB 0.05 0.14 0.06 -0.04 2.12 2.32 2dhaA6 VAL 183 HG13 0.02 0.00 -0.12 -0.04 0.97 0.83 2dhaA6 VAL 183 HG23 0.05 -0.02 -0.08 -0.04 0.95 0.87 2dhaA6 ALA 184 H 0.06 0.23 -0.53 -0.55 8.40 7.61 2dhaA6 ALA 184 HA 0.01 0.09 0.51 -0.75 4.34 4.20 2dhaA6 ALA 184 HB3 0.00 0.03 0.02 -0.04 1.41 1.42 2dhaA6 PHE 185 H 0.11 0.20 -0.21 -0.55 8.34 7.89 2dhaA6 PHE 185 HA -0.19 0.02 0.37 -0.75 4.62 4.07 2dhaA6 PHE 185 HB2 -0.21 0.09 0.17 -0.04 3.15 3.17 2dhaA6 PHE 185 HB3 -0.40 0.01 0.23 -0.04 3.06 2.86 2dhaA6 PHE 185 HD2 -1.42 -0.01 -0.18 -0.04 7.28 5.63 2dhaA6 PHE 185 HE2 -0.37 -0.01 -0.13 -0.04 7.38 6.82 2dhaA6 PHE 185 HZ -0.15 0.06 -0.08 -0.04 7.32 7.10 2dhaA6 PHE 186 H 0.22 0.45 -0.08 -0.55 8.34 8.37 2dhaA6 PHE 186 HA 0.12 0.09 0.69 -0.75 4.62 4.77 2dhaA6 PHE 186 HB2 0.18 -0.02 0.01 -0.04 3.15 3.28 2dhaA6 PHE 186 HB3 0.43 0.10 0.08 -0.04 3.06 3.64 2dhaA6 PHE 186 HD2 0.23 0.00 -0.05 -0.04 7.28 7.43 2dhaA6 PHE 186 HE2 0.15 0.03 -0.11 -0.04 7.38 7.41 2dhaA6 PHE 186 HZ -0.01 0.01 -0.15 -0.04 7.32 7.13 2dhaA6 GLY 187 H 0.14 0.18 -0.37 -0.55 8.43 7.83 2dhaA6 GLY 187 HA2 0.05 -0.13 0.16 -0.51 4.01 3.58 2dhaA6 GLY 187 HA3 0.03 0.12 0.34 -0.51 4.01 3.98 2dhaA6 GLN 188 H -0.07 0.20 -0.97 -0.55 8.47 7.08 2dhaA6 GLN 188 HA -0.14 0.00 0.32 -0.75 4.36 3.78 2dhaA6 GLN 188 HB2 -0.29 0.17 0.08 -0.04 2.15 2.06 2dhaA6 GLN 188 HB3 -0.55 -0.15 0.12 -0.04 2.02 1.40 2dhaA6 GLN 188 HG2 -0.70 -0.02 -0.01 -0.04 2.40 1.63 2dhaA6 GLN 188 HG3 -0.70 -0.01 -0.12 -0.04 2.39 1.53 2dhaA6 GLN 188 HE21 -0.06 -0.00 -0.00 -0.04 6.97 6.86 2dhaA6 GLN 188 HE22 -0.06 -0.04 -0.00 -0.04 7.69 7.55 2dhaA6 HIS 189 H -0.15 0.10 0.02 -0.55 8.41 7.83 2dhaA6 HIS 189 HA 0.07 0.20 0.90 -0.75 4.63 5.05 2dhaA6 HIS 189 HB2 0.08 0.02 -0.03 -0.04 3.26 3.29 2dhaA6 HIS 189 HB3 0.07 -0.03 0.10 -0.04 3.20 3.29 2dhaA6 HIS 189 HD2 0.02 0.12 -0.20 -0.04 6.97 6.87 2dhaA6 HIS 189 HE1 -0.02 0.00 -0.02 -0.04 7.75 7.66 2dhaA6 CYS 190 H 0.17 0.36 0.04 -0.55 8.50 8.52 2dhaA6 CYS 190 HA 0.25 0.12 0.91 -0.75 4.58 5.11 2dhaA6 CYS 190 HB2 0.49 -0.04 0.14 -0.04 2.97 3.53 2dhaA6 CYS 190 HB3 0.36 -0.09 -0.10 -0.04 2.97 3.09 2dhaA6 PRO 191 HA -0.01 0.04 0.34 -0.51 4.44 4.30 2dhaA6 PRO 191 HB2 -0.18 -0.01 -0.08 -0.04 2.28 1.97 2dhaA6 PRO 191 HB3 -0.09 0.12 0.03 -0.04 2.02 2.03 2dhaA6 PRO 191 HG2 -0.86 -0.12 0.08 -0.04 2.03 1.09 2dhaA6 PRO 191 HG3 -0.30 0.07 0.01 -0.04 2.03 1.77 2dhaA6 PRO 191 HD2 -0.48 0.01 0.16 -0.04 3.68 3.33 2dhaA6 PRO 191 HD3 -0.04 0.27 -0.34 -0.04 3.65 3.50 2dhaA6 ILE 192 H -0.06 0.12 0.14 -0.55 8.25 7.91 2dhaA6 ILE 192 HA -0.39 0.27 0.72 -0.75 4.18 4.03 2dhaA6 ILE 192 HB -0.10 -0.16 0.07 -0.04 1.89 1.66 2dhaA6 ILE 192 HG12 -0.66 0.09 -0.03 -0.04 1.49 0.85 2dhaA6 ILE 192 HG13 -0.12 0.06 -0.04 -0.04 1.21 1.07 2dhaA6 ILE 192 HG23 -0.22 -0.03 -0.01 -0.04 0.93 0.63 2dhaA6 ILE 192 HD13 0.07 -0.01 -0.18 -0.04 0.88 0.71 2dhaA6 THR 193 H -0.21 0.35 -0.05 -0.55 8.28 7.82 2dhaA6 THR 193 HA -0.08 0.05 0.39 -0.75 4.39 3.99 2dhaA6 THR 193 HB -0.14 0.01 0.03 -0.04 4.32 4.18 2dhaA6 THR 193 HG23 -0.06 0.03 -0.14 -0.04 1.22 1.01 2dhaA6 GLY 194 H -0.05 0.26 0.23 -0.55 8.43 8.31 2dhaA6 GLY 194 HA2 -0.03 0.04 0.34 -0.51 4.01 3.86 2dhaA6 GLY 194 HA3 -0.03 0.16 0.54 -0.51 4.01 4.16 2dhaA6 GLY 195 H -0.06 0.20 -1.03 -0.55 8.43 6.99 2dhaA6 GLY 195 HA2 -0.02 0.07 0.20 -0.51 4.01 3.75 2dhaA6 GLY 195 HA3 -0.00 0.09 0.53 -0.51 4.01 4.12 2dhaA6 LYS 196 H 0.02 0.22 0.15 -0.55 8.42 8.26 2dhaA6 LYS 196 HA 0.08 -0.00 0.26 -0.75 4.32 3.91 2dhaA6 LYS 196 HB2 0.05 0.02 0.02 -0.04 1.87 1.92 2dhaA6 LYS 196 HB3 0.04 -0.03 0.07 -0.04 1.79 1.83 2dhaA6 LYS 196 HG2 0.02 0.02 0.10 -0.04 1.46 1.57 2dhaA6 LYS 196 HG3 0.03 0.06 -0.10 -0.04 1.46 1.41 2dhaA6 LYS 196 HD2 0.02 -0.02 0.00 -0.04 1.69 1.65 2dhaA6 LYS 196 HD3 0.02 0.04 -0.01 -0.04 1.68 1.68 2dhaA6 LYS 196 HE2 0.03 0.04 -0.12 -0.04 2.99 2.90 2dhaA6 LYS 196 HE3 0.03 -0.05 -0.03 -0.04 2.99 2.89 2dhaA6 GLU 197 H 0.02 0.15 -0.84 -0.55 8.60 7.39 2dhaA6 GLU 197 HA 0.06 0.10 0.46 -0.75 4.29 4.15 2dhaA6 GLU 197 HB2 0.02 -0.01 -0.01 -0.04 2.09 2.05 2dhaA6 GLU 197 HB3 0.00 0.05 -0.12 -0.04 1.99 1.88 2dhaA6 GLU 197 HG2 0.04 0.03 0.00 -0.04 2.34 2.37 2dhaA6 GLU 197 HG3 0.03 -0.03 -0.01 -0.04 2.34 2.28 2dhaA6 GLY 198 H 0.00 0.21 -0.40 -0.55 8.43 7.69 2dhaA6 GLY 198 HA2 -0.09 0.13 0.53 -0.51 4.01 4.07 2dhaA6 GLY 198 HA3 -0.11 0.02 0.33 -0.51 4.01 3.74 2dhaA6 ILE 199 H 0.15 0.28 -0.94 -0.55 8.25 7.19 2dhaA6 ILE 199 HA 0.19 0.19 1.01 -0.75 4.18 4.83 2dhaA6 ILE 199 HB 0.15 0.07 -0.00 -0.04 1.89 2.07 2dhaA6 ILE 199 HG12 0.00 0.00 -0.15 -0.04 1.49 1.30 2dhaA6 ILE 199 HG13 0.03 0.14 -0.52 -0.04 1.21 0.82 2dhaA6 ILE 199 HG23 -0.13 -0.03 -0.14 -0.04 0.93 0.59 2dhaA6 ILE 199 HD13 0.11 -0.06 -0.20 -0.04 0.88 0.69 2dhaA6 LEU 200 H -0.19 0.63 0.27 -0.55 8.37 8.53 2dhaA6 LEU 200 HA -0.07 0.12 0.79 -0.75 4.35 4.44 2dhaA6 LEU 200 HB2 -1.12 0.09 -0.28 -0.04 1.64 0.29 2dhaA6 LEU 200 HB3 -0.76 -0.06 0.05 -0.04 1.64 0.83 2dhaA6 LEU 200 HG -0.19 -0.00 -0.28 -0.04 1.64 1.13 2dhaA6 LEU 200 HD13 -0.10 -0.00 -0.08 -0.04 0.93 0.71 2dhaA6 LEU 200 HD23 -0.38 -0.01 -0.13 -0.04 0.89 0.33 2dhaA6 PHE 201 H 0.17 0.20 0.07 -0.55 8.34 8.23 2dhaA6 PHE 201 HA -0.15 0.14 0.98 -0.75 4.62 4.84 2dhaA6 PHE 201 HB2 -0.06 -0.03 0.12 -0.04 3.15 3.15 2dhaA6 PHE 201 HB3 -0.07 0.13 -0.04 -0.04 3.06 3.03 2dhaA6 PHE 201 HD2 -0.06 0.08 -0.12 -0.04 7.28 7.15 2dhaA6 PHE 201 HE2 -0.04 0.01 -0.23 -0.04 7.38 7.09 2dhaA6 PHE 201 HZ -0.03 -0.01 -0.80 -0.04 7.32 6.44 2dhaA6 VAL 202 H -0.22 0.24 0.13 -0.55 8.24 7.85 2dhaA6 VAL 202 HA -0.12 0.01 0.42 -0.75 4.13 3.69 2dhaA6 VAL 202 HB -0.42 0.00 -0.01 -0.04 2.12 1.65 2dhaA6 VAL 202 HG13 -0.53 0.01 -0.15 -0.04 0.97 0.25 2dhaA6 VAL 202 HG23 -0.35 -0.02 -0.17 -0.04 0.95 0.37 2dhaA6 THR 203 H -0.05 0.18 0.26 -0.55 8.28 8.12 2dhaA6 THR 203 HA -0.04 0.08 1.10 -0.75 4.39 4.77 2dhaA6 THR 203 HB 0.05 -0.05 0.02 -0.04 4.32 4.30 2dhaA6 THR 203 HG23 0.04 -0.02 -0.22 -0.04 1.22 0.98 2dhaA6 TYR 204 H 0.04 0.53 0.32 -0.55 8.29 8.63 2dhaA6 TYR 204 HA 0.12 0.17 0.35 -0.75 4.56 4.45 2dhaA6 TYR 204 HB2 0.05 -0.09 0.17 -0.04 3.06 3.15 2dhaA6 TYR 204 HB3 0.05 0.01 0.10 -0.04 2.98 3.10 2dhaA6 TYR 204 HD2 0.08 0.04 -0.03 -0.04 7.15 7.20 2dhaA6 TYR 204 HE2 0.04 0.07 -0.00 -0.04 6.85 6.92 2dhaA6 PRO 205 HA 0.09 -0.12 0.53 -0.51 4.44 4.43 2dhaA6 PRO 205 HB2 0.07 0.05 0.13 -0.04 2.28 2.48 2dhaA6 PRO 205 HB3 0.09 -0.00 0.22 -0.04 2.02 2.29 2dhaA6 PRO 205 HG2 0.10 0.02 0.05 -0.04 2.03 2.15 2dhaA6 PRO 205 HG3 0.12 0.34 0.21 -0.04 2.03 2.66 2dhaA6 PRO 205 HD2 0.40 0.06 0.23 -0.04 3.68 4.32 2dhaA6 PRO 205 HD3 0.26 0.20 0.13 -0.04 3.65 4.20 2dhaA6 ASP 206 H 0.15 -0.12 -0.81 -0.55 8.40 7.07 2dhaA6 ASP 206 HA 0.04 0.24 0.83 -0.75 4.63 4.98 2dhaA6 ASP 206 HB2 0.01 0.02 -0.08 -0.04 2.71 2.62 2dhaA6 ASP 206 HB3 0.02 -0.04 -0.12 -0.04 2.70 2.51 2dhaA6 GLY 207 H 0.12 0.07 -0.17 -0.55 8.43 7.90 2dhaA6 GLY 207 HA2 0.06 0.03 0.27 -0.51 4.01 3.86 2dhaA6 GLY 207 HA3 0.04 0.23 0.88 -0.51 4.01 4.65 2dhaA6 ARG 208 H 0.15 0.12 0.16 -0.55 8.46 8.34 2dhaA6 ARG 208 HA 0.08 0.25 0.73 -0.75 4.34 4.64 2dhaA6 ARG 208 HB2 0.25 -0.15 -0.07 -0.04 1.90 1.89 2dhaA6 ARG 208 HB3 0.23 0.09 -0.08 -0.04 1.80 2.00 2dhaA6 ARG 208 HG2 0.03 0.10 0.10 -0.04 1.67 1.87 2dhaA6 ARG 208 HG3 0.03 0.00 -0.36 -0.04 1.67 1.31 2dhaA6 ARG 208 HD2 -0.02 -0.05 -0.07 -0.04 3.22 3.04 2dhaA6 ARG 208 HD3 -0.01 0.02 -0.01 -0.04 3.22 3.18 2dhaA6 PRO 209 HA 0.08 0.07 0.54 -0.51 4.44 4.62 2dhaA6 PRO 209 HB2 0.29 0.03 0.08 -0.04 2.28 2.64 2dhaA6 PRO 209 HB3 0.12 0.10 0.13 -0.04 2.02 2.32 2dhaA6 PRO 209 HG2 0.11 0.01 0.18 -0.04 2.03 2.29 2dhaA6 PRO 209 HG3 0.09 0.11 0.14 -0.04 2.03 2.33 2dhaA6 PRO 209 HD2 0.06 0.10 0.23 -0.04 3.68 4.03 2dhaA6 PRO 209 HD3 0.05 0.17 0.17 -0.04 3.65 4.00 2dhaA6 THR 210 H -0.02 0.38 0.45 -0.55 8.28 8.53 2dhaA6 THR 210 HA 0.01 0.10 0.53 -0.75 4.39 4.27 2dhaA6 THR 210 HB 0.04 0.00 0.08 -0.04 4.32 4.40 2dhaA6 THR 210 HG23 -0.74 -0.02 0.00 -0.04 1.22 0.43 2dhaA6 GLY 211 H 0.02 0.17 -0.06 -0.55 8.43 8.01 2dhaA6 GLY 211 HA2 -0.02 0.15 0.29 -0.51 4.01 3.91 2dhaA6 GLY 211 HA3 0.00 0.18 0.89 -0.51 4.01 4.58 2dhaA6 ASP 212 H -0.13 0.08 -0.22 -0.55 8.40 7.58 2dhaA6 ASP 212 HA -0.19 0.29 0.78 -0.75 4.63 4.76 2dhaA6 ASP 212 HB2 -0.48 -0.01 0.13 -0.04 2.71 2.32 2dhaA6 ASP 212 HB3 -0.18 -0.01 0.10 -0.04 2.70 2.58 2dhaA6 ALA 213 H -0.52 0.47 0.43 -0.55 8.40 8.23 2dhaA6 ALA 213 HA -0.53 -0.11 0.62 -0.75 4.34 3.56 2dhaA6 ALA 213 HB3 -0.50 0.07 -0.04 -0.04 1.41 0.90 2dhaA6 PHE 214 H -0.37 0.79 0.41 -0.55 8.34 8.62 2dhaA6 PHE 214 HA -0.05 0.40 1.08 -0.75 4.62 5.29 2dhaA6 PHE 214 HB2 -0.47 -0.04 0.04 -0.04 3.15 2.65 2dhaA6 PHE 214 HB3 0.10 0.02 -0.00 -0.04 3.06 3.13 2dhaA6 PHE 214 HD2 -0.14 0.08 -0.13 -0.04 7.28 7.04 2dhaA6 PHE 214 HE2 -0.09 -0.01 -0.10 -0.04 7.38 7.13 2dhaA6 PHE 214 HZ -0.07 0.02 -0.06 -0.04 7.32 7.16 2dhaA6 VAL 215 H 0.21 0.34 0.32 -0.55 8.24 8.56 2dhaA6 VAL 215 HA 0.08 0.23 1.08 -0.75 4.13 4.77 2dhaA6 VAL 215 HB -0.10 -0.03 -0.04 -0.04 2.12 1.92 2dhaA6 VAL 215 HG13 -0.50 0.04 -0.03 -0.04 0.97 0.44 2dhaA6 VAL 215 HG23 0.01 -0.04 -0.25 -0.04 0.95 0.63 2dhaA6 LEU 216 H -0.25 0.33 0.29 -0.55 8.37 8.18 2dhaA6 LEU 216 HA -0.17 0.18 0.93 -0.75 4.35 4.55 2dhaA6 LEU 216 HB2 -0.27 0.03 0.28 -0.04 1.64 1.63 2dhaA6 LEU 216 HB3 -0.27 -0.05 0.03 -0.04 1.64 1.31 2dhaA6 LEU 216 HG -1.08 0.00 -0.27 -0.04 1.64 0.25 2dhaA6 LEU 216 HD13 -0.64 0.05 0.03 -0.04 0.93 0.32 2dhaA6 LEU 216 HD23 -0.62 0.02 -0.11 -0.04 0.89 0.14 2dhaA6 PHE 217 H 0.03 0.24 0.21 -0.55 8.34 8.27 2dhaA6 PHE 217 HA -0.06 0.19 0.96 -0.75 4.62 4.96 2dhaA6 PHE 217 HB2 -0.02 0.04 0.04 -0.04 3.15 3.18 2dhaA6 PHE 217 HB3 0.07 -0.11 0.02 -0.04 3.06 3.00 2dhaA6 PHE 217 HD2 -0.07 0.17 -0.25 -0.04 7.28 7.09 2dhaA6 PHE 217 HE2 -0.26 0.06 -0.22 -0.04 7.38 6.92 2dhaA6 PHE 217 HZ -1.85 0.00 -0.15 -0.04 7.32 5.27 2dhaA6 ALA 218 H 0.16 0.29 0.18 -0.55 8.40 8.48 2dhaA6 ALA 218 HA 0.07 0.13 0.45 -0.75 4.34 4.24 2dhaA6 ALA 218 HB3 0.24 0.02 0.15 -0.04 1.41 1.78 2dhaA6 CYS 219 H 0.37 0.04 0.09 -0.55 8.50 8.45 2dhaA6 CYS 219 HA 0.06 0.34 0.68 -0.75 4.58 4.90 2dhaA6 CYS 219 HB2 0.04 0.13 -0.14 -0.04 2.97 2.96 2dhaA6 CYS 219 HB3 -0.05 -0.19 0.05 -0.04 2.97 2.74 2dhaA6 GLU 220 H -0.01 0.28 0.12 -0.55 8.60 8.43 2dhaA6 GLU 220 HA -0.04 0.07 0.36 -0.75 4.29 3.93 2dhaA6 GLU 220 HB2 -0.02 0.06 0.11 -0.04 2.09 2.19 2dhaA6 GLU 220 HB3 -0.04 0.03 0.10 -0.04 1.99 2.04 2dhaA6 GLU 220 HG2 -0.05 -0.07 0.12 -0.04 2.34 2.29 2dhaA6 GLU 220 HG3 -0.03 0.05 0.02 -0.04 2.34 2.34 2dhaA6 GLU 221 H -0.11 -0.00 -0.58 -0.55 8.60 7.36 2dhaA6 GLU 221 HA -0.14 0.12 0.39 -0.75 4.29 3.91 2dhaA6 GLU 221 HB2 -0.21 -0.01 0.06 -0.04 2.09 1.89 2dhaA6 GLU 221 HB3 -0.58 -0.03 0.03 -0.04 1.99 1.37 2dhaA6 GLU 221 HG2 -0.29 0.03 -0.01 -0.04 2.34 2.03 2dhaA6 GLU 221 HG3 -0.30 0.06 -0.10 -0.04 2.34 1.97 2dhaA6 TYR 222 H -0.16 0.11 -0.10 -0.55 8.29 7.59 2dhaA6 TYR 222 HA -0.02 0.21 0.55 -0.75 4.56 4.55 2dhaA6 TYR 222 HB2 0.10 -0.08 0.13 -0.04 3.06 3.17 2dhaA6 TYR 222 HB3 0.15 0.07 0.02 -0.04 2.98 3.17 2dhaA6 TYR 222 HD2 0.08 -0.06 0.16 -0.04 7.15 7.28 2dhaA6 TYR 222 HE2 0.05 0.04 0.05 -0.04 6.85 6.94 2dhaA6 ALA 223 H -0.08 0.33 -0.06 -0.55 8.40 8.05 2dhaA6 ALA 223 HA -1.14 0.08 0.24 -0.75 4.34 2.77 2dhaA6 ALA 223 HB3 -0.18 0.01 -0.03 -0.04 1.41 1.17 2dhaA6 GLN 224 H -0.13 0.46 -0.29 -0.55 8.47 7.96 2dhaA6 GLN 224 HA -0.08 -0.00 0.37 -0.75 4.36 3.89 2dhaA6 GLN 224 HB2 -0.07 0.17 0.15 -0.04 2.15 2.36 2dhaA6 GLN 224 HB3 -0.05 -0.01 -0.02 -0.04 2.02 1.90 2dhaA6 GLN 224 HG2 -0.06 -0.09 0.08 -0.04 2.40 2.29 2dhaA6 GLN 224 HG3 -0.05 -0.01 0.03 -0.04 2.39 2.32 2dhaA6 GLN 224 HE21 -0.03 -0.04 0.01 -0.04 6.97 6.86 2dhaA6 GLN 224 HE22 -0.02 0.01 0.01 -0.04 7.69 7.64 2dhaA6 ASN 225 H -0.06 0.33 -0.23 -0.55 8.53 8.03 2dhaA6 ASN 225 HA 0.00 0.00 0.37 -0.75 4.76 4.38 2dhaA6 ASN 225 HB2 0.05 0.13 0.15 -0.04 2.88 3.17 2dhaA6 ASN 225 HB3 0.09 -0.03 -0.02 -0.04 2.79 2.79 2dhaA6 ASN 225 HD21 0.07 0.06 0.02 -0.04 7.03 7.14 2dhaA6 ASN 225 HD22 -0.01 -0.06 0.03 -0.04 7.74 7.66 2dhaA6 ALA 226 H -0.13 0.36 -0.66 -0.55 8.40 7.42 2dhaA6 ALA 226 HA 0.21 0.06 0.46 -0.75 4.34 4.31 2dhaA6 ALA 226 HB3 -0.30 -0.01 -0.01 -0.04 1.41 1.06 2dhaA6 LEU 227 H -0.05 0.48 -0.13 -0.55 8.37 8.12 2dhaA6 LEU 227 HA 0.03 -0.01 0.35 -0.75 4.35 3.96 2dhaA6 LEU 227 HB2 -0.02 0.17 0.14 -0.04 1.64 1.89 2dhaA6 LEU 227 HB3 -0.03 -0.06 0.03 -0.04 1.64 1.55 2dhaA6 LEU 227 HG -0.09 0.26 0.06 -0.04 1.64 1.83 2dhaA6 LEU 227 HD13 -0.03 -0.03 0.01 -0.04 0.93 0.83 2dhaA6 LEU 227 HD23 -0.03 -0.03 -0.11 -0.04 0.89 0.67 2dhaA6 ARG 228 H 0.03 0.32 -0.34 -0.55 8.46 7.92 2dhaA6 ARG 228 HA 0.04 0.02 0.35 -0.75 4.34 4.00 2dhaA6 ARG 228 HB2 0.05 0.24 0.06 -0.04 1.90 2.20 2dhaA6 ARG 228 HB3 0.04 -0.02 0.05 -0.04 1.80 1.83 2dhaA6 ARG 228 HG2 0.01 -0.04 0.03 -0.04 1.67 1.64 2dhaA6 ARG 228 HG3 0.01 0.03 0.04 -0.04 1.67 1.71 2dhaA6 ARG 228 HD2 -0.00 -0.06 -0.01 -0.04 3.22 3.11 2dhaA6 ARG 228 HD3 0.02 0.08 0.07 -0.04 3.22 3.35 2dhaA6 LYS 229 H 0.12 0.31 -0.79 -0.55 8.42 7.50 2dhaA6 LYS 229 HA 0.06 0.06 0.42 -0.75 4.32 4.11 2dhaA6 LYS 229 HB2 0.30 0.19 0.02 -0.04 1.87 2.35 2dhaA6 LYS 229 HB3 0.11 -0.12 0.09 -0.04 1.79 1.83 2dhaA6 LYS 229 HG2 -0.03 -0.04 0.01 -0.04 1.46 1.36 2dhaA6 LYS 229 HG3 0.13 0.05 0.04 -0.04 1.46 1.63 2dhaA6 LYS 229 HD2 0.23 -0.05 0.03 -0.04 1.69 1.87 2dhaA6 LYS 229 HD3 0.54 0.01 0.02 -0.04 1.68 2.20 2dhaA6 LYS 229 HE2 -0.81 -0.02 -0.18 -0.04 2.99 1.94 2dhaA6 LYS 229 HE3 -0.99 -0.07 -0.02 -0.04 2.99 1.87 2dhaA6 HIS 230 H 0.15 0.49 -0.55 -0.55 8.41 7.96 2dhaA6 HIS 230 HA -0.04 -0.16 0.36 -0.75 4.63 4.04 2dhaA6 HIS 230 HB2 -0.06 0.13 0.19 -0.04 3.26 3.48 2dhaA6 HIS 230 HB3 -0.01 0.01 0.05 -0.04 3.20 3.21 2dhaA6 HIS 230 HD2 0.01 0.01 -0.09 -0.04 6.97 6.85 2dhaA6 HIS 230 HE1 -0.05 -0.03 0.09 -0.04 7.75 7.72 2dhaA6 LYS 231 H -0.43 -0.05 0.42 -0.55 8.42 7.80 2dhaA6 LYS 231 HA -0.17 -0.04 0.27 -0.75 4.32 3.63 2dhaA6 LYS 231 HB2 -0.10 0.26 0.02 -0.04 1.87 2.02 2dhaA6 LYS 231 HB3 -0.04 -0.07 0.22 -0.04 1.79 1.86 2dhaA6 LYS 231 HG2 -1.43 -0.12 -0.11 -0.04 1.46 -0.24 2dhaA6 LYS 231 HG3 -0.16 -0.01 -0.08 -0.04 1.46 1.17 2dhaA6 LYS 231 HD2 -0.13 0.01 0.01 -0.04 1.69 1.54 2dhaA6 LYS 231 HD3 -0.22 -0.02 -0.04 -0.04 1.68 1.36 2dhaA6 LYS 231 HE2 0.11 -0.01 -0.01 -0.04 2.99 3.03 2dhaA6 LYS 231 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.91 2dhaA6 ASP 232 H 0.03 0.12 -0.01 -0.55 8.40 7.99 2dhaA6 ASP 232 HA 0.03 0.06 0.36 -0.75 4.63 4.33 2dhaA6 ASP 232 HB2 0.26 0.24 0.11 -0.04 2.71 3.28 2dhaA6 ASP 232 HB3 0.34 -0.13 -0.03 -0.04 2.70 2.84 2dhaA6 LEU 233 H -0.01 0.17 0.11 -0.55 8.37 8.09 2dhaA6 LEU 233 HA -0.14 0.34 0.78 -0.75 4.35 4.58 2dhaA6 LEU 233 HB2 -0.11 0.01 0.13 -0.04 1.64 1.63 2dhaA6 LEU 233 HB3 -0.19 -0.16 -0.01 -0.04 1.64 1.25 2dhaA6 LEU 233 HG -0.19 0.27 -0.31 -0.04 1.64 1.36 2dhaA6 LEU 233 HD13 -0.14 -0.01 -0.03 -0.04 0.93 0.71 2dhaA6 LEU 233 HD23 -1.21 -0.02 -0.20 -0.04 0.89 -0.58 2dhaA6 LEU 234 H -0.03 0.64 0.10 -0.55 8.37 8.53 2dhaA6 LEU 234 HA 0.01 0.15 0.98 -0.75 4.35 4.74 2dhaA6 LEU 234 HB2 0.20 0.01 -0.05 -0.04 1.64 1.76 2dhaA6 LEU 234 HB3 0.01 0.05 0.13 -0.04 1.64 1.78 2dhaA6 LEU 234 HG 0.09 0.02 0.01 -0.04 1.64 1.73 2dhaA6 LEU 234 HD13 0.07 0.01 -0.09 -0.04 0.93 0.88 2dhaA6 LEU 234 HD23 0.01 -0.00 -0.27 -0.04 0.89 0.59 2dhaA6 GLY 235 H -0.03 0.21 0.09 -0.55 8.43 8.15 2dhaA6 GLY 235 HA2 -0.03 0.03 0.30 -0.51 4.01 3.80 2dhaA6 GLY 235 HA3 -0.02 0.08 0.38 -0.51 4.01 3.93 2dhaA6 LYS 236 H -0.08 0.04 -0.24 -0.55 8.42 7.58 2dhaA6 LYS 236 HA -0.14 -0.00 0.22 -0.75 4.32 3.63 2dhaA6 LYS 236 HB2 -0.04 0.28 0.20 -0.04 1.87 2.27 2dhaA6 LYS 236 HB3 -0.05 -0.02 0.16 -0.04 1.79 1.84 2dhaA6 LYS 236 HG2 -0.05 -0.14 -0.29 -0.04 1.46 0.95 2dhaA6 LYS 236 HG3 -0.03 0.03 -0.11 -0.04 1.46 1.31 2dhaA6 LYS 236 HD2 -0.07 0.00 -0.00 -0.04 1.69 1.58 2dhaA6 LYS 236 HD3 -0.04 -0.01 -0.03 -0.04 1.68 1.56 2dhaA6 LYS 236 HE2 -0.02 0.02 0.01 -0.04 2.99 2.96 2dhaA6 LYS 236 HE3 -0.02 0.00 -0.01 -0.04 2.99 2.92 2dhaA6 ARG 237 H -0.17 -0.03 -0.28 -0.55 8.46 7.42 2dhaA6 ARG 237 HA -0.08 0.07 0.60 -0.75 4.34 4.18 2dhaA6 ARG 237 HB2 -0.06 0.16 -0.04 -0.04 1.90 1.92 2dhaA6 ARG 237 HB3 -0.06 0.09 -0.04 -0.04 1.80 1.75 2dhaA6 ARG 237 HG2 -0.04 0.22 -0.53 -0.04 1.67 1.27 2dhaA6 ARG 237 HG3 -0.05 -0.17 -0.02 -0.04 1.67 1.39 2dhaA6 ARG 237 HD2 -0.04 -0.03 0.09 -0.04 3.22 3.21 2dhaA6 ARG 237 HD3 -0.02 0.19 0.32 -0.04 3.22 3.67 2dhaA6 TYR 238 H 0.05 0.10 0.10 -0.55 8.29 7.99 2dhaA6 TYR 238 HA -0.03 0.42 0.63 -0.75 4.56 4.83 2dhaA6 TYR 238 HB2 -0.03 -0.07 0.17 -0.04 3.06 3.09 2dhaA6 TYR 238 HB3 -0.05 0.04 0.01 -0.04 2.98 2.95 2dhaA6 TYR 238 HD2 -0.02 0.14 0.06 -0.04 7.15 7.28 2dhaA6 TYR 238 HE2 -0.01 0.00 -0.01 -0.04 6.85 6.79 2dhaA6 ILE 239 H 0.04 0.67 0.13 -0.55 8.25 8.54 2dhaA6 ILE 239 HA -0.02 0.24 0.96 -0.75 4.18 4.60 2dhaA6 ILE 239 HB -0.03 -0.09 -0.05 -0.04 1.89 1.68 2dhaA6 ILE 239 HG12 -0.07 0.24 -0.32 -0.04 1.49 1.30 2dhaA6 ILE 239 HG13 -0.03 0.14 -0.20 -0.04 1.21 1.08 2dhaA6 ILE 239 HG23 -0.14 0.01 -0.16 -0.04 0.93 0.60 2dhaA6 ILE 239 HD13 -0.16 -0.05 -0.09 -0.04 0.88 0.53 2dhaA6 GLU 240 H -0.02 0.50 0.28 -0.55 8.60 8.80 2dhaA6 GLU 240 HA -0.27 -0.10 0.96 -0.75 4.29 4.12 2dhaA6 GLU 240 HB2 0.12 0.08 0.11 -0.04 2.09 2.36 2dhaA6 GLU 240 HB3 -0.19 -0.00 0.11 -0.04 1.99 1.86 2dhaA6 GLU 240 HG2 -0.26 -0.01 0.06 -0.04 2.34 2.09 2dhaA6 GLU 240 HG3 -0.00 0.04 -0.09 -0.04 2.34 2.25 2dhaA6 LEU 241 H -0.42 0.21 0.26 -0.55 8.37 7.88 2dhaA6 LEU 241 HA -0.16 0.25 0.80 -0.75 4.35 4.48 2dhaA6 LEU 241 HB2 -0.03 0.02 0.03 -0.04 1.64 1.62 2dhaA6 LEU 241 HB3 -0.01 -0.04 -0.05 -0.04 1.64 1.50 2dhaA6 LEU 241 HG 0.03 -0.11 -0.81 -0.04 1.64 0.71 2dhaA6 LEU 241 HD13 0.28 0.01 -0.25 -0.04 0.93 0.92 2dhaA6 LEU 241 HD23 0.16 0.00 -0.09 -0.04 0.89 0.93 2dhaA6 PHE 242 H 0.03 0.39 0.18 -0.55 8.34 8.39 2dhaA6 PHE 242 HA 0.04 0.06 0.70 -0.75 4.62 4.66 2dhaA6 PHE 242 HB2 0.06 -0.01 0.04 -0.04 3.15 3.20 2dhaA6 PHE 242 HB3 0.04 0.01 0.08 -0.04 3.06 3.15 2dhaA6 PHE 242 HD2 0.03 0.00 -0.05 -0.04 7.28 7.22 2dhaA6 PHE 242 HE2 0.06 -0.01 -0.04 -0.04 7.38 7.34 2dhaA6 PHE 242 HZ 0.16 -0.00 -0.01 -0.04 7.32 7.43 2dhaA6 ARG 243 H 0.12 0.13 0.14 -0.55 8.46 8.30 2dhaA6 ARG 243 HA 0.06 0.03 0.43 -0.75 4.34 4.11 2dhaA6 ARG 243 HB2 0.07 -0.01 0.14 -0.04 1.90 2.06 2dhaA6 ARG 243 HB3 0.05 0.02 -0.02 -0.04 1.80 1.81 2dhaA6 ARG 243 HG2 0.01 0.02 0.05 -0.04 1.67 1.70 2dhaA6 ARG 243 HG3 0.02 0.00 0.07 -0.04 1.67 1.72 2dhaA6 ARG 243 HD2 0.01 -0.01 0.00 -0.04 3.22 3.19 2dhaA6 ARG 243 HD3 -0.00 0.00 0.01 -0.04 3.22 3.19 2dhaA6 SER 244 H 0.08 0.43 0.38 -0.55 8.46 8.81 2dhaA6 SER 244 HA 0.09 0.11 0.80 -0.75 4.49 4.74 2dhaA6 SER 244 HB2 0.23 0.07 -0.20 -0.04 3.95 4.01 2dhaA6 SER 244 HB3 0.17 -0.04 -0.55 -0.04 3.93 3.48 2dhaA6 THR 245 H 0.01 0.12 0.15 -0.55 8.28 8.02 2dhaA6 THR 245 HA -0.00 0.29 1.01 -0.75 4.39 4.93 2dhaA6 THR 245 HB -0.01 -0.01 0.16 -0.04 4.32 4.43 2dhaA6 THR 245 HG23 0.01 0.07 -0.11 -0.04 1.22 1.14 2dhaA6 ALA 246 H -0.03 0.24 0.18 -0.55 8.40 8.25 2dhaA6 ALA 246 HA -0.06 0.12 0.35 -0.75 4.34 4.00 2dhaA6 ALA 246 HB3 -0.03 0.06 0.11 -0.04 1.41 1.51 2dhaA6 ALA 247 H -0.03 0.07 -0.16 -0.55 8.40 7.74 2dhaA6 ALA 247 HA -0.02 0.11 0.38 -0.75 4.34 4.05 2dhaA6 ALA 247 HB3 -0.01 0.02 0.05 -0.04 1.41 1.43 2dhaA6 GLU 248 H -0.03 0.00 -0.19 -0.55 8.60 7.84 2dhaA6 GLU 248 HA 0.00 0.07 0.33 -0.75 4.29 3.93 2dhaA6 GLU 248 HB2 0.01 -0.05 0.14 -0.04 2.09 2.15 2dhaA6 GLU 248 HB3 -0.02 0.01 0.14 -0.04 1.99 2.08 2dhaA6 GLU 248 HG2 0.07 0.05 0.03 -0.04 2.34 2.45 2dhaA6 GLU 248 HG3 0.08 0.03 -0.12 -0.04 2.34 2.29 2dhaA6 VAL 249 H -0.18 0.55 -0.23 -0.55 8.24 7.83 2dhaA6 VAL 249 HA -0.65 0.01 0.31 -0.75 4.13 3.04 2dhaA6 VAL 249 HB -0.29 0.15 0.12 -0.04 2.12 2.06 2dhaA6 VAL 249 HG13 -0.69 -0.02 -0.16 -0.04 0.97 0.06 2dhaA6 VAL 249 HG23 -0.81 0.01 -0.13 -0.04 0.95 -0.01 2dhaA6 GLN 250 H -0.12 0.51 -0.04 -0.55 8.47 8.28 2dhaA6 GLN 250 HA -0.04 -0.02 0.35 -0.75 4.36 3.90 2dhaA6 GLN 250 HB2 -0.02 0.11 0.15 -0.04 2.15 2.34 2dhaA6 GLN 250 HB3 -0.01 -0.03 0.03 -0.04 2.02 1.97 2dhaA6 GLN 250 HG2 -0.02 -0.04 0.03 -0.04 2.40 2.33 2dhaA6 GLN 250 HG3 -0.05 0.23 0.14 -0.04 2.39 2.67 2dhaA6 GLN 250 HE21 -0.03 0.08 -0.38 -0.04 6.97 6.60 2dhaA6 GLN 250 HE22 -0.01 -0.04 -0.13 -0.04 7.69 7.47 2dhaA6 GLN 251 H -0.01 0.55 -0.23 -0.55 8.47 8.23 2dhaA6 GLN 251 HA 0.03 0.00 0.38 -0.75 4.36 4.02 2dhaA6 GLN 251 HB2 0.03 0.16 0.14 -0.04 2.15 2.43 2dhaA6 GLN 251 HB3 0.04 -0.03 0.00 -0.04 2.02 1.99 2dhaA6 GLN 251 HG2 0.02 -0.01 0.01 -0.04 2.40 2.37 2dhaA6 GLN 251 HG3 0.01 0.06 0.01 -0.04 2.39 2.43 2dhaA6 GLN 251 HE21 0.00 0.04 -0.47 -0.04 6.97 6.50 2dhaA6 GLN 251 HE22 0.01 -0.05 -0.13 -0.04 7.69 7.48 2dhaA6 VAL 252 H 0.05 0.58 -0.14 -0.55 8.24 8.18 2dhaA6 VAL 252 HA 0.21 0.02 0.47 -0.75 4.13 4.08 2dhaA6 VAL 252 HB 0.25 0.12 0.19 -0.04 2.12 2.63 2dhaA6 VAL 252 HG13 0.05 -0.03 -0.13 -0.04 0.97 0.82 2dhaA6 VAL 252 HG23 0.20 -0.03 -0.06 -0.04 0.95 1.02 2dhaA6 LEU 253 H 0.05 0.71 -0.00 -0.55 8.37 8.58 2dhaA6 LEU 253 HA 0.03 -0.01 0.44 -0.75 4.35 4.06 2dhaA6 LEU 253 HB2 0.01 0.09 0.10 -0.04 1.64 1.81 2dhaA6 LEU 253 HB3 0.01 -0.04 0.05 -0.04 1.64 1.62 2dhaA6 LEU 253 HG 0.00 0.25 -0.06 -0.04 1.64 1.79 2dhaA6 LEU 253 HD13 -0.07 -0.03 -0.16 -0.04 0.93 0.63 2dhaA6 LEU 253 HD23 0.06 -0.02 -0.08 -0.04 0.89 0.80 2dhaA6 ASN 254 H 0.06 0.74 -0.03 -0.55 8.53 8.75 2dhaA6 ASN 254 HA 0.06 0.01 0.41 -0.75 4.76 4.49 2dhaA6 ASN 254 HB2 0.04 0.06 0.04 -0.04 2.88 2.99 2dhaA6 ASN 254 HB3 0.04 -0.03 0.05 -0.04 2.79 2.80 2dhaA6 ASN 254 HD21 0.02 -0.04 -0.18 -0.04 7.03 6.79 2dhaA6 ASN 254 HD22 0.01 -0.11 -0.10 -0.04 7.74 7.50 2dhaA6 ARG 255 H 0.13 0.28 -0.52 -0.55 8.46 7.80 2dhaA6 ARG 255 HA 0.06 0.09 0.45 -0.75 4.34 4.20 2dhaA6 ARG 255 HB2 0.09 0.07 0.13 -0.04 1.90 2.15 2dhaA6 ARG 255 HB3 0.24 0.04 0.23 -0.04 1.80 2.26 2dhaA6 ARG 255 HG2 0.01 0.02 -0.04 -0.04 1.67 1.62 2dhaA6 ARG 255 HG3 0.04 -0.07 -0.02 -0.04 1.67 1.58 2dhaA6 ARG 255 HD2 -0.02 -0.06 -0.07 -0.04 3.22 3.03 2dhaA6 ARG 255 HD3 -0.05 0.10 -0.43 -0.04 3.22 2.79 2dhaA6 PHE 256 H 0.43 0.56 -0.02 -0.55 8.34 8.76 2dhaA6 PHE 256 HA 0.04 0.03 0.33 -0.75 4.62 4.26 2dhaA6 PHE 256 HB2 -0.01 0.08 0.14 -0.04 3.15 3.33 2dhaA6 PHE 256 HB3 -0.07 -0.06 -0.09 -0.04 3.06 2.80 2dhaA6 PHE 256 HD2 -0.17 0.10 0.05 -0.04 7.28 7.21 2dhaA6 PHE 256 HE2 -0.09 -0.01 -0.00 -0.04 7.38 7.24 2dhaA6 PHE 256 HZ -0.05 -0.02 -0.01 -0.04 7.32 7.20 2dhaA6 SER 257 H 0.18 0.44 -0.25 -0.55 8.46 8.28 2dhaA6 SER 257 HA 0.13 -0.06 0.41 -0.75 4.49 4.23 2dhaA6 SER 257 HB2 0.07 -0.08 0.05 -0.04 3.95 3.96 2dhaA6 SER 257 HB3 0.08 0.00 0.13 -0.04 3.93 4.11 2dhaA6 SER 258 H 0.08 0.31 -0.56 -0.55 8.46 7.74 2dhaA6 SER 258 HA 0.04 0.14 0.89 -0.75 4.49 4.80 2dhaA6 SER 258 HB2 0.04 -0.08 0.00 -0.04 3.95 3.87 2dhaA6 SER 258 HB3 0.04 0.07 0.24 -0.04 3.93 4.23 2dhaA6 ALA 259 H 0.05 0.23 -0.17 -0.55 8.40 7.96 2dhaA6 ALA 259 HA -0.01 0.12 0.86 -0.75 4.34 4.56 2dhaA6 ALA 259 HB3 -0.01 0.02 0.03 -0.04 1.41 1.40 2dhaA6 SER 260 H -0.02 0.09 0.12 -0.55 8.46 8.11 2dhaA6 SER 260 HA -0.00 0.03 0.43 -0.75 4.49 4.19 2dhaA6 SER 260 HB2 -0.01 -0.02 0.14 -0.04 3.95 4.02 2dhaA6 SER 260 HB3 -0.01 -0.01 0.09 -0.04 3.93 3.95 2dhaA6 GLY 261 H -0.01 0.19 0.24 -0.55 8.43 8.30 2dhaA6 GLY 261 HA2 -0.02 0.17 0.45 -0.51 4.01 4.09 2dhaA6 GLY 261 HA3 -0.02 -0.02 0.36 -0.51 4.01 3.83 2dhaA6 PRO 262 HA -0.03 0.06 0.38 -0.51 4.44 4.34 2dhaA6 PRO 262 HB2 -0.03 0.02 0.03 -0.04 2.28 2.25 2dhaA6 PRO 262 HB3 -0.03 0.04 0.11 -0.04 2.02 2.10 2dhaA6 PRO 262 HG2 -0.02 0.01 0.17 -0.04 2.03 2.15 2dhaA6 PRO 262 HG3 -0.02 0.02 0.12 -0.04 2.03 2.12 2dhaA6 PRO 262 HD2 -0.01 0.10 0.32 -0.04 3.68 4.04 2dhaA6 PRO 262 HD3 -0.01 0.08 0.23 -0.04 3.65 3.91 2dhaA6 SER 263 H -0.04 0.27 0.19 -0.55 8.46 8.33 2dhaA6 SER 263 HA -0.03 0.01 0.52 -0.75 4.49 4.23 2dhaA6 SER 263 HB2 -0.02 0.08 -0.30 -0.04 3.95 3.67 2dhaA6 SER 263 HB3 -0.02 0.17 -0.02 -0.04 3.93 4.02 2dhaA6 SER 264 H -0.03 0.11 0.16 -0.55 8.46 8.15 2dhaA6 SER 264 HA -0.04 0.22 0.86 -0.75 4.49 4.79 2dhaA6 SER 264 HB2 -0.00 -0.01 0.11 -0.04 3.95 4.01 2dhaA6 SER 264 HB3 -0.09 0.01 0.02 -0.04 3.93 3.82 2dhaA6 GLY 265 H 0.08 0.20 0.08 -0.55 8.43 8.25 2dhaA6 GLY 265 HA2 0.04 0.04 0.17 -0.51 4.01 3.76 2dhaA6 GLY 265 HA3 0.01 0.27 0.76 -0.51 4.01 4.54