============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 24 0.840 3.557 42.294 25.687 -99.200 -91.000 HIS 27 0.900 10.162 44.157 37.354 -99.200 -91.000 PHE 41 1.000 21.962 17.733 34.143 -99.200 -91.000 HIS 54 0.900 2.582 27.036 27.301 -99.200 -91.000 HIS 65 0.900 18.754 15.559 36.564 -99.200 -91.000 PHE 106 1.000 11.587 18.118 27.460 -99.200 -91.000 TYR 115 0.840 19.723 14.303 14.808 -99.200 -91.000 TYR 118 0.840 7.094 12.603 20.763 -99.200 -91.000 PHE 124 1.000 10.933 22.737 18.864 -99.200 -91.000 PHE 126 1.000 15.134 18.465 15.662 -99.200 -91.000 HIS 129 0.900 26.130 22.526 9.860 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gacB1 CYS 152 HA 0.02 0.17 0.39 -0.75 4.58 4.40 2gacB1 CYS 152 HB2 0.01 -0.15 0.07 -0.04 2.97 2.86 2gacB1 CYS 152 HB3 0.01 -0.03 0.14 -0.04 2.97 3.05 2gacB1 ILE 153 H 0.03 0.52 0.37 -0.55 8.25 8.62 2gacB1 ILE 153 HA 0.06 0.16 0.64 -0.75 4.18 4.30 2gacB1 ILE 153 HB 0.03 0.04 0.09 -0.04 1.89 2.01 2gacB1 ILE 153 HG12 0.05 0.07 -0.17 -0.04 1.49 1.40 2gacB1 ILE 153 HG13 0.06 0.02 0.14 -0.04 1.21 1.38 2gacB1 ILE 153 HG23 0.03 -0.01 0.02 -0.04 0.93 0.92 2gacB1 ILE 153 HD13 0.03 -0.02 -0.04 -0.04 0.88 0.82 2gacB1 GLY 154 H 0.08 0.23 0.16 -0.55 8.43 8.36 2gacB1 GLY 154 HA2 0.05 0.27 1.10 -0.51 4.01 4.91 2gacB1 GLY 154 HA3 0.06 0.01 0.41 -0.51 4.01 3.99 2gacB1 MET 155 H 0.04 0.66 0.35 -0.55 8.47 8.97 2gacB1 MET 155 HA 0.05 0.15 0.86 -0.75 4.52 4.83 2gacB1 MET 155 HB2 0.03 0.03 -0.18 -0.04 2.15 1.99 2gacB1 MET 155 HB3 0.03 -0.05 0.03 -0.04 2.03 1.99 2gacB1 MET 155 HG2 0.02 -0.01 -0.32 -0.04 2.63 2.28 2gacB1 MET 155 HG3 0.03 0.05 0.02 -0.04 2.56 2.62 2gacB1 MET 155 HE3 0.02 0.01 -0.05 -0.04 2.10 2.04 2gacB1 ILE 156 H 0.04 0.29 0.19 -0.55 8.25 8.22 2gacB1 ILE 156 HA 0.01 0.25 1.05 -0.75 4.18 4.74 2gacB1 ILE 156 HB 0.02 0.02 -0.07 -0.04 1.89 1.82 2gacB1 ILE 156 HG12 0.05 -0.05 -0.07 -0.04 1.49 1.38 2gacB1 ILE 156 HG13 0.04 0.04 -0.09 -0.04 1.21 1.16 2gacB1 ILE 156 HG23 0.03 -0.03 -0.32 -0.04 0.93 0.57 2gacB1 ILE 156 HD13 0.05 -0.02 -0.31 -0.04 0.88 0.55 2gacB1 ALA 157 H 0.00 0.58 0.35 -0.55 8.40 8.79 2gacB1 ALA 157 HA 0.00 0.17 0.86 -0.75 4.34 4.62 2gacB1 ALA 157 HB3 -0.01 0.01 -0.12 -0.04 1.41 1.25 2gacB1 LEU 158 H 0.00 0.25 0.15 -0.55 8.37 8.23 2gacB1 LEU 158 HA -0.00 0.25 0.70 -0.75 4.35 4.54 2gacB1 LEU 158 HB2 0.02 -0.02 -0.05 -0.04 1.64 1.55 2gacB1 LEU 158 HB3 0.01 -0.03 0.13 -0.04 1.64 1.71 2gacB1 LEU 158 HG 0.01 0.09 -0.19 -0.04 1.64 1.51 2gacB1 LEU 158 HD13 0.00 0.01 -0.28 -0.04 0.93 0.62 2gacB1 LEU 158 HD23 0.02 0.04 -0.11 -0.04 0.89 0.80 2gacB1 ASP 159 H -0.01 0.53 0.18 -0.55 8.40 8.56 2gacB1 ASP 159 HA -0.01 0.22 0.75 -0.75 4.63 4.83 2gacB1 ASP 159 HB2 -0.01 -0.08 0.19 -0.04 2.71 2.76 2gacB1 ASP 159 HB3 -0.01 0.08 0.02 -0.04 2.70 2.75 2gacB1 ALA 160 H -0.01 0.16 0.16 -0.55 8.40 8.16 2gacB1 ALA 160 HA -0.00 0.18 0.49 -0.75 4.34 4.25 2gacB1 ALA 160 HB3 -0.01 0.02 0.12 -0.04 1.41 1.50 2gacB1 GLN 161 H -0.01 -0.01 -0.22 -0.55 8.47 7.69 2gacB1 GLN 161 HA -0.00 0.15 0.48 -0.75 4.36 4.23 2gacB1 GLN 161 HB2 -0.01 -0.09 -0.03 -0.04 2.15 1.99 2gacB1 GLN 161 HB3 -0.00 0.06 0.06 -0.04 2.02 2.10 2gacB1 GLN 161 HG2 -0.00 0.06 -0.00 -0.04 2.40 2.41 2gacB1 GLN 161 HG3 -0.01 -0.10 -0.00 -0.04 2.39 2.24 2gacB1 GLN 161 HE21 -0.01 0.03 -0.01 -0.04 6.97 6.94 2gacB1 GLN 161 HE22 -0.01 -0.08 0.00 -0.04 7.69 7.57 2gacB1 GLY 162 H -0.00 0.33 -0.50 -0.55 8.43 7.72 2gacB1 GLY 162 HA2 0.00 0.10 0.22 -0.51 4.01 3.82 2gacB1 GLY 162 HA3 -0.00 0.16 0.67 -0.51 4.01 4.34 2gacB1 ASN 163 H -0.01 -0.09 -0.02 -0.55 8.53 7.87 2gacB1 ASN 163 HA -0.01 0.27 0.94 -0.75 4.76 5.20 2gacB1 ASN 163 HB2 -0.01 -0.12 0.01 -0.04 2.88 2.72 2gacB1 ASN 163 HB3 -0.02 0.10 0.02 -0.04 2.79 2.86 2gacB1 ASN 163 HD21 -0.01 0.04 -0.07 -0.04 7.03 6.95 2gacB1 ASN 163 HD22 -0.01 -0.05 -0.06 -0.04 7.74 7.58 2gacB1 LEU 164 H -0.02 0.12 0.17 -0.55 8.37 8.10 2gacB1 LEU 164 HA -0.01 0.45 1.03 -0.75 4.35 5.07 2gacB1 LEU 164 HB2 -0.04 -0.10 -0.05 -0.04 1.64 1.42 2gacB1 LEU 164 HB3 -0.03 -0.01 -0.04 -0.04 1.64 1.52 2gacB1 LEU 164 HG -0.01 0.03 -0.24 -0.04 1.64 1.37 2gacB1 LEU 164 HD13 -0.02 -0.03 -0.28 -0.04 0.93 0.57 2gacB1 LEU 164 HD23 0.00 0.04 -0.26 -0.04 0.89 0.62 2gacB1 SER 165 H -0.02 0.54 0.37 -0.55 8.46 8.81 2gacB1 SER 165 HA -0.04 0.05 0.30 -0.75 4.49 4.05 2gacB1 SER 165 HB2 -0.01 -0.04 -0.08 -0.04 3.95 3.78 2gacB1 SER 165 HB3 -0.02 0.01 0.10 -0.04 3.93 3.98 2gacB1 GLY 166 H -0.02 0.30 0.21 -0.55 8.43 8.38 2gacB1 GLY 166 HA2 0.01 0.27 0.90 -0.51 4.01 4.67 2gacB1 GLY 166 HA3 0.00 -0.02 0.32 -0.51 4.01 3.80 2gacB1 ALA 167 H 0.02 0.67 0.42 -0.55 8.40 8.96 2gacB1 ALA 167 HA 0.01 0.14 0.83 -0.75 4.34 4.58 2gacB1 ALA 167 HB3 0.01 0.01 -0.05 -0.04 1.41 1.34 2gacB1 CYS 168 H 0.02 0.34 0.20 -0.55 8.50 8.51 2gacB1 CYS 168 HA 0.03 0.32 1.00 -0.75 4.58 5.18 2gacB1 CYS 168 HB2 0.04 -0.04 -0.25 -0.04 2.97 2.68 2gacB1 CYS 168 HB3 0.03 0.15 0.12 -0.04 2.97 3.24 2gacB1 THR 169 H 0.02 0.56 0.37 -0.55 8.28 8.69 2gacB1 THR 169 HA 0.01 0.09 0.68 -0.75 4.39 4.42 2gacB1 THR 169 HB 0.01 0.07 -0.14 -0.04 4.32 4.22 2gacB1 THR 169 HG23 0.02 -0.00 -0.05 -0.04 1.22 1.14 2gacB1 THR 170 H 0.01 0.33 0.23 -0.55 8.28 8.29 2gacB1 THR 170 HA 0.01 0.22 0.72 -0.75 4.39 4.58 2gacB1 THR 170 HB 0.01 0.01 -0.34 -0.04 4.32 3.95 2gacB1 THR 170 HG23 0.00 -0.02 -0.13 -0.04 1.22 1.04 2gacB1 SER 171 H -0.01 0.27 0.18 -0.55 8.46 8.36 2gacB1 SER 171 HA -0.00 0.20 0.88 -0.75 4.49 4.81 2gacB1 SER 171 HB2 -0.02 0.01 0.15 -0.04 3.95 4.05 2gacB1 SER 171 HB3 -0.01 0.01 0.09 -0.04 3.93 3.98 2gacB1 GLY 172 H -0.01 -0.04 -0.02 -0.55 8.43 7.82 2gacB1 GLY 172 HA2 -0.01 -0.08 0.30 -0.51 4.01 3.71 2gacB1 GLY 172 HA3 -0.01 0.13 0.38 -0.51 4.01 4.00 2gacB1 MET 173 H -0.02 0.05 0.14 -0.55 8.47 8.09 2gacB1 MET 173 HA -0.03 0.04 0.44 -0.75 4.52 4.22 2gacB1 MET 173 HB2 -0.01 -0.10 0.14 -0.04 2.15 2.14 2gacB1 MET 173 HB3 -0.02 -0.03 0.11 -0.04 2.03 2.06 2gacB1 MET 173 HG2 -0.03 0.28 -0.19 -0.04 2.63 2.65 2gacB1 MET 173 HG3 -0.01 -0.04 0.05 -0.04 2.56 2.53 2gacB1 MET 173 HE3 -0.04 -0.02 0.04 -0.04 2.10 2.04 2gacB1 ALA 174 H -0.11 0.10 0.20 -0.55 8.40 8.04 2gacB1 ALA 174 HA -0.35 0.08 0.42 -0.75 4.34 3.74 2gacB1 ALA 174 HB3 -0.57 0.02 0.11 -0.04 1.41 0.93 2gacB1 TYR 175 H -0.44 0.14 0.20 -0.55 8.29 7.65 2gacB1 TYR 175 HA 0.01 0.04 0.32 -0.75 4.56 4.18 2gacB1 TYR 175 HB2 0.01 0.12 0.03 -0.04 3.06 3.18 2gacB1 TYR 175 HB3 0.01 -0.00 0.15 -0.04 2.98 3.09 2gacB1 TYR 175 HD2 0.01 0.05 -0.05 -0.04 7.15 7.12 2gacB1 TYR 175 HE2 0.01 0.01 -0.01 -0.04 6.85 6.82 2gacB1 LYS 176 H -0.01 0.24 -0.35 -0.55 8.42 7.73 2gacB1 LYS 176 HA 0.03 -0.00 0.32 -0.75 4.32 3.91 2gacB1 LYS 176 HB2 0.01 -0.09 0.09 -0.04 1.87 1.84 2gacB1 LYS 176 HB3 -0.01 0.01 0.05 -0.04 1.79 1.80 2gacB1 LYS 176 HG2 0.01 -0.11 0.00 -0.04 1.46 1.32 2gacB1 LYS 176 HG3 0.02 0.18 -0.17 -0.04 1.46 1.45 2gacB1 LYS 176 HD2 -0.01 -0.03 -0.00 -0.04 1.69 1.61 2gacB1 LYS 176 HD3 -0.02 0.05 0.05 -0.04 1.68 1.72 2gacB1 LYS 176 HE2 0.00 -0.04 0.01 -0.04 2.99 2.92 2gacB1 LYS 176 HE3 0.02 -0.09 0.01 -0.04 2.99 2.89 2gacB1 MET 177 H 0.03 0.04 0.13 -0.55 8.47 8.12 2gacB1 MET 177 HA 0.06 0.10 0.65 -0.75 4.52 4.57 2gacB1 MET 177 HB2 0.02 -0.06 0.02 -0.04 2.15 2.09 2gacB1 MET 177 HB3 0.04 0.08 0.04 -0.04 2.03 2.15 2gacB1 MET 177 HG2 0.03 0.04 0.08 -0.04 2.63 2.74 2gacB1 MET 177 HG3 0.02 -0.04 0.10 -0.04 2.56 2.60 2gacB1 MET 177 HE3 0.00 -0.00 -0.01 -0.04 2.10 2.05 2gacB1 HIS 178 H 0.14 0.11 0.14 -0.55 8.41 8.26 2gacB1 HIS 178 HA 0.01 0.04 0.47 -0.75 4.63 4.40 2gacB1 HIS 178 HB2 0.02 0.03 0.14 -0.04 3.26 3.41 2gacB1 HIS 178 HB3 0.01 -0.00 0.14 -0.04 3.20 3.30 2gacB1 HIS 178 HD2 0.01 -0.00 -0.04 -0.04 6.97 6.89 2gacB1 HIS 178 HE1 0.01 0.01 0.00 -0.04 7.75 7.72 2gacB1 GLY 179 H -0.21 0.14 0.18 -0.55 8.43 7.99 2gacB1 GLY 179 HA2 -0.22 -0.00 0.30 -0.51 4.01 3.58 2gacB1 GLY 179 HA3 -0.23 0.12 0.61 -0.51 4.01 4.00 2gacB1 ARG 180 H -0.03 0.39 -0.13 -0.55 8.46 8.13 2gacB1 ARG 180 HA -0.02 0.06 0.53 -0.75 4.34 4.15 2gacB1 ARG 180 HB2 -0.00 0.00 0.01 -0.04 1.90 1.87 2gacB1 ARG 180 HB3 -0.00 0.04 0.08 -0.04 1.80 1.88 2gacB1 ARG 180 HG2 -0.01 0.05 -0.01 -0.04 1.67 1.66 2gacB1 ARG 180 HG3 -0.00 -0.06 0.00 -0.04 1.67 1.57 2gacB1 ARG 180 HD2 -0.01 0.00 -0.10 -0.04 3.22 3.07 2gacB1 ARG 180 HD3 -0.01 -0.00 -0.78 -0.04 3.22 2.39 2gacB1 VAL 181 H -0.01 0.24 0.21 -0.55 8.24 8.12 2gacB1 VAL 181 HA -0.01 0.08 0.81 -0.75 4.13 4.26 2gacB1 VAL 181 HB -0.01 0.01 0.11 -0.04 2.12 2.19 2gacB1 VAL 181 HG13 -0.00 0.03 -0.03 -0.04 0.97 0.93 2gacB1 VAL 181 HG23 -0.02 0.05 -0.24 -0.04 0.95 0.70 2gacB1 GLY 182 H 0.00 0.11 0.07 -0.55 8.43 8.06 2gacB1 GLY 182 HA2 0.01 0.21 0.81 -0.51 4.01 4.53 2gacB1 GLY 182 HA3 0.01 -0.10 0.41 -0.51 4.01 3.82 2gacB1 ASP 183 H 0.01 0.06 0.17 -0.55 8.40 8.10 2gacB1 ASP 183 HA 0.02 0.17 0.37 -0.75 4.63 4.45 2gacB1 ASP 183 HB2 0.04 -0.05 -0.16 -0.04 2.71 2.51 2gacB1 ASP 183 HB3 0.03 0.11 0.08 -0.04 2.70 2.88 2gacB1 SER 184 H 0.02 0.00 -0.13 -0.55 8.46 7.80 2gacB1 SER 184 HA 0.03 0.05 0.26 -0.75 4.49 4.08 2gacB1 SER 184 HB2 0.01 0.03 -0.06 -0.04 3.95 3.89 2gacB1 SER 184 HB3 0.02 0.06 -0.20 -0.04 3.93 3.77 2gacB1 PRO 185 HA 0.02 0.19 0.79 -0.51 4.44 4.93 2gacB1 PRO 185 HB2 0.01 0.03 0.13 -0.04 2.28 2.42 2gacB1 PRO 185 HB3 0.01 0.02 0.03 -0.04 2.02 2.04 2gacB1 PRO 185 HG2 0.01 0.08 -0.14 -0.04 2.03 1.94 2gacB1 PRO 185 HG3 0.01 0.01 -0.01 -0.04 2.03 1.99 2gacB1 PRO 185 HD2 0.01 0.29 -0.29 -0.04 3.68 3.66 2gacB1 PRO 185 HD3 0.01 -0.04 -0.08 -0.04 3.65 3.50 2gacB1 ILE 186 H 0.03 0.42 -0.21 -0.55 8.25 7.94 2gacB1 ILE 186 HA 0.03 0.18 0.95 -0.75 4.18 4.58 2gacB1 ILE 186 HB 0.03 -0.05 0.19 -0.04 1.89 2.01 2gacB1 ILE 186 HG12 0.01 0.06 -0.08 -0.04 1.49 1.44 2gacB1 ILE 186 HG13 0.01 -0.01 -0.17 -0.04 1.21 1.00 2gacB1 ILE 186 HG23 0.01 -0.02 -0.14 -0.04 0.93 0.75 2gacB1 ILE 186 HD13 0.01 -0.00 -0.07 -0.04 0.88 0.77 2gacB1 ILE 187 H 0.05 0.21 0.17 -0.55 8.25 8.13 2gacB1 ILE 187 HA 0.13 0.18 0.53 -0.75 4.18 4.28 2gacB1 ILE 187 HB 0.08 0.00 0.19 -0.04 1.89 2.12 2gacB1 ILE 187 HG12 0.05 0.04 0.06 -0.04 1.49 1.60 2gacB1 ILE 187 HG13 0.06 0.01 0.06 -0.04 1.21 1.30 2gacB1 ILE 187 HG23 0.27 -0.00 -0.00 -0.04 0.93 1.15 2gacB1 ILE 187 HD13 0.06 0.00 -0.04 -0.04 0.88 0.86 2gacB1 GLY 188 H 0.23 0.62 0.22 -0.55 8.43 8.96 2gacB1 GLY 188 HA2 -0.04 -0.05 0.25 -0.51 4.01 3.66 2gacB1 GLY 188 HA3 -0.09 0.22 0.67 -0.51 4.01 4.31 2gacB1 ALA 189 H 0.06 0.44 -0.48 -0.55 8.40 7.87 2gacB1 ALA 189 HA 0.07 0.03 0.72 -0.75 4.34 4.40 2gacB1 ALA 189 HB3 0.04 0.02 -0.02 -0.04 1.41 1.41 2gacB1 GLY 190 H 0.06 0.57 0.23 -0.55 8.43 8.74 2gacB1 GLY 190 HA2 0.08 -0.04 0.32 -0.51 4.01 3.85 2gacB1 GLY 190 HA3 0.06 0.08 0.08 -0.51 4.01 3.71 2gacB1 LEU 191 H 0.11 0.26 -0.08 -0.55 8.37 8.10 2gacB1 LEU 191 HA 0.11 0.31 0.91 -0.75 4.35 4.92 2gacB1 LEU 191 HB2 0.06 0.06 -0.28 -0.04 1.64 1.44 2gacB1 LEU 191 HB3 0.07 -0.01 -0.09 -0.04 1.64 1.57 2gacB1 LEU 191 HG 0.03 -0.07 -0.33 -0.04 1.64 1.24 2gacB1 LEU 191 HD13 0.03 0.03 -0.09 -0.04 0.93 0.86 2gacB1 LEU 191 HD23 0.02 0.02 -0.29 -0.04 0.89 0.60 2gacB1 PHE 192 H 0.14 0.61 0.22 -0.55 8.34 8.77 2gacB1 PHE 192 HA 0.04 0.08 0.37 -0.75 4.62 4.35 2gacB1 PHE 192 HB2 0.06 -0.10 -0.22 -0.04 3.15 2.85 2gacB1 PHE 192 HB3 0.02 0.08 -0.17 -0.04 3.06 2.94 2gacB1 PHE 192 HD2 0.02 -0.03 -0.05 -0.04 7.28 7.18 2gacB1 PHE 192 HE2 0.04 0.01 -0.07 -0.04 7.38 7.32 2gacB1 PHE 192 HZ 0.11 0.01 -0.03 -0.04 7.32 7.37 2gacB1 VAL 193 H -0.80 0.26 0.10 -0.55 8.24 7.24 2gacB1 VAL 193 HA -0.18 0.21 0.97 -0.75 4.13 4.38 2gacB1 VAL 193 HB -0.20 0.01 0.05 -0.04 2.12 1.94 2gacB1 VAL 193 HG13 -0.09 0.00 -0.34 -0.04 0.97 0.50 2gacB1 VAL 193 HG23 -0.07 -0.03 -0.26 -0.04 0.95 0.55 2gacB1 ASP 194 H -0.13 0.83 0.28 -0.55 8.40 8.82 2gacB1 ASP 194 HA -0.16 0.20 0.91 -0.75 4.63 4.83 2gacB1 ASP 194 HB2 0.02 0.07 0.01 -0.04 2.71 2.78 2gacB1 ASP 194 HB3 0.00 -0.07 0.24 -0.04 2.70 2.83 2gacB1 ASN 195 H -0.06 0.24 0.07 -0.55 8.53 8.23 2gacB1 ASN 195 HA -0.03 0.07 0.26 -0.75 4.76 4.29 2gacB1 ASN 195 HB2 -0.04 0.00 0.13 -0.04 2.88 2.94 2gacB1 ASN 195 HB3 -0.02 0.05 -0.02 -0.04 2.79 2.76 2gacB1 ASN 195 HD21 -0.01 0.03 0.05 -0.04 7.03 7.06 2gacB1 ASN 195 HD22 -0.02 0.01 0.02 -0.04 7.74 7.71 2gacB1 GLU 196 H -0.01 -0.01 -0.40 -0.55 8.60 7.63 2gacB1 GLU 196 HA -0.01 0.23 0.87 -0.75 4.29 4.63 2gacB1 GLU 196 HB2 0.00 -0.08 0.05 -0.04 2.09 2.03 2gacB1 GLU 196 HB3 0.00 0.06 0.06 -0.04 1.99 2.07 2gacB1 GLU 196 HG2 -0.00 0.06 0.01 -0.04 2.34 2.36 2gacB1 GLU 196 HG3 -0.00 -0.05 -0.01 -0.04 2.34 2.24 2gacB1 ILE 197 H -0.01 0.36 -0.08 -0.55 8.25 7.97 2gacB1 ILE 197 HA -0.00 0.22 0.91 -0.75 4.18 4.55 2gacB1 ILE 197 HB 0.01 -0.07 0.16 -0.04 1.89 1.95 2gacB1 ILE 197 HG12 -0.00 0.08 -0.08 -0.04 1.49 1.45 2gacB1 ILE 197 HG13 0.01 -0.06 -0.54 -0.04 1.21 0.57 2gacB1 ILE 197 HG23 -0.00 0.04 -0.17 -0.04 0.93 0.75 2gacB1 ILE 197 HD13 0.03 -0.01 -0.05 -0.04 0.88 0.80 2gacB1 GLY 198 H -0.01 0.44 0.40 -0.55 8.43 8.70 2gacB1 GLY 198 HA2 -0.00 -0.02 0.37 -0.51 4.01 3.86 2gacB1 GLY 198 HA3 0.00 0.18 0.54 -0.51 4.01 4.22 2gacB1 ALA 199 H 0.01 0.68 0.42 -0.55 8.40 8.96 2gacB1 ALA 199 HA -0.00 0.24 1.03 -0.75 4.34 4.86 2gacB1 ALA 199 HB3 -0.01 -0.02 -0.06 -0.04 1.41 1.28 2gacB1 ALA 200 H 0.06 0.54 0.37 -0.55 8.40 8.82 2gacB1 ALA 200 HA 0.06 0.23 0.79 -0.75 4.34 4.66 2gacB1 ALA 200 HB3 0.04 0.01 0.01 -0.04 1.41 1.42 2gacB1 THR 201 H 0.10 0.44 0.35 -0.55 8.28 8.63 2gacB1 THR 201 HA 0.11 0.29 0.96 -0.75 4.39 4.99 2gacB1 THR 201 HB 0.08 0.07 -0.08 -0.04 4.32 4.35 2gacB1 THR 201 HG23 0.06 0.03 0.16 -0.04 1.22 1.43 2gacB1 ALA 202 H 0.10 0.43 0.29 -0.55 8.40 8.67 2gacB1 ALA 202 HA -0.02 0.28 1.09 -0.75 4.34 4.93 2gacB1 ALA 202 HB3 0.09 -0.03 0.04 -0.04 1.41 1.47 2gacB1 THR 203 H -0.41 0.70 0.42 -0.55 8.28 8.45 2gacB1 THR 203 HA -0.14 0.14 0.66 -0.75 4.39 4.29 2gacB1 THR 203 HB -0.35 0.05 -0.14 -0.04 4.32 3.84 2gacB1 THR 203 HG23 -1.21 -0.02 -0.14 -0.04 1.22 -0.19 2gacB1 GLY 204 H -0.14 0.22 0.13 -0.55 8.43 8.09 2gacB1 GLY 204 HA2 -0.24 0.04 0.17 -0.51 4.01 3.47 2gacB1 GLY 204 HA3 -0.25 0.26 0.86 -0.51 4.01 4.37 2gacB1 HIS 205 H -0.22 0.75 0.36 -0.55 8.41 8.75 2gacB1 HIS 205 HA -0.03 0.05 0.52 -0.75 4.63 4.42 2gacB1 HIS 205 HB2 -0.03 0.01 0.31 -0.04 3.26 3.50 2gacB1 HIS 205 HB3 -0.02 -0.06 0.16 -0.04 3.20 3.23 2gacB1 HIS 205 HD2 -0.02 -0.03 0.03 -0.04 6.97 6.89 2gacB1 HIS 205 HE1 -0.01 0.32 -0.09 -0.04 7.75 7.92 2gacB1 GLY 206 H 0.05 0.25 0.32 -0.55 8.43 8.50 2gacB1 GLY 206 HA2 0.01 0.02 0.40 -0.51 4.01 3.93 2gacB1 GLY 206 HA3 0.02 0.01 0.45 -0.51 4.01 3.99 2gacB1 GLU 207 H 0.03 0.12 -0.16 -0.55 8.60 8.04 2gacB1 GLU 207 HA 0.01 0.10 0.32 -0.75 4.29 3.96 2gacB1 GLU 207 HB2 0.01 -0.03 0.08 -0.04 2.09 2.10 2gacB1 GLU 207 HB3 0.00 0.10 0.01 -0.04 1.99 2.06 2gacB1 GLU 207 HG2 -0.02 0.08 0.04 -0.04 2.34 2.40 2gacB1 GLU 207 HG3 -0.00 0.07 0.06 -0.04 2.34 2.42 2gacB1 GLU 208 H 0.06 0.23 -0.23 -0.55 8.60 8.11 2gacB1 GLU 208 HA 0.03 0.10 0.34 -0.75 4.29 4.02 2gacB1 GLU 208 HB2 0.05 0.14 0.10 -0.04 2.09 2.33 2gacB1 GLU 208 HB3 0.04 0.03 -0.00 -0.04 1.99 2.01 2gacB1 GLU 208 HG2 0.10 -0.11 0.07 -0.04 2.34 2.35 2gacB1 GLU 208 HG3 0.12 0.01 0.03 -0.04 2.34 2.46 2gacB1 VAL 209 H 0.03 0.33 -0.19 -0.55 8.24 7.86 2gacB1 VAL 209 HA 0.09 0.09 0.49 -0.75 4.13 4.05 2gacB1 VAL 209 HB 0.03 0.00 0.01 -0.04 2.12 2.12 2gacB1 VAL 209 HG13 0.14 -0.04 -0.18 -0.04 0.97 0.85 2gacB1 VAL 209 HG23 -0.07 0.03 -0.18 -0.04 0.95 0.70 2gacB1 ILE 210 H 0.03 0.52 -0.04 -0.55 8.25 8.21 2gacB1 ILE 210 HA 0.02 -0.03 0.43 -0.75 4.18 3.86 2gacB1 ILE 210 HB 0.01 0.11 0.12 -0.04 1.89 2.10 2gacB1 ILE 210 HG12 0.02 -0.02 -0.09 -0.04 1.49 1.35 2gacB1 ILE 210 HG13 0.02 0.02 -0.04 -0.04 1.21 1.17 2gacB1 ILE 210 HG23 0.00 0.01 -0.13 -0.04 0.93 0.78 2gacB1 ILE 210 HD13 0.01 -0.02 -0.25 -0.04 0.88 0.57 2gacB1 ARG 211 H 0.02 0.54 -0.09 -0.55 8.46 8.39 2gacB1 ARG 211 HA 0.01 0.02 0.26 -0.75 4.34 3.87 2gacB1 ARG 211 HB2 0.01 -0.04 0.08 -0.04 1.90 1.91 2gacB1 ARG 211 HB3 0.02 0.11 0.19 -0.04 1.80 2.08 2gacB1 ARG 211 HG2 0.02 0.05 -0.15 -0.04 1.67 1.55 2gacB1 ARG 211 HG3 0.01 -0.01 -0.06 -0.04 1.67 1.57 2gacB1 ARG 211 HD2 0.02 -0.09 -0.08 -0.04 3.22 3.03 2gacB1 ARG 211 HD3 0.02 0.01 -0.08 -0.04 3.22 3.12 2gacB1 THR 212 H 0.04 0.19 -0.59 -0.55 8.28 7.38 2gacB1 THR 212 HA 0.02 0.21 0.84 -0.75 4.39 4.70 2gacB1 THR 212 HB 0.05 -0.04 0.04 -0.04 4.32 4.33 2gacB1 THR 212 HG23 0.04 -0.02 -0.12 -0.04 1.22 1.08 2gacB1 VAL 213 H 0.03 0.46 -0.10 -0.55 8.24 8.08 2gacB1 VAL 213 HA 0.01 -0.03 0.25 -0.75 4.13 3.60 2gacB1 VAL 213 HB -0.02 0.07 -0.01 -0.04 2.12 2.11 2gacB1 VAL 213 HG13 -0.08 -0.04 0.01 -0.04 0.97 0.82 2gacB1 VAL 213 HG23 -0.03 0.02 -0.18 -0.04 0.95 0.72 2gacB1 GLY 214 H 0.09 0.29 -0.02 -0.55 8.43 8.24 2gacB1 GLY 214 HA2 -0.02 0.10 0.10 -0.51 4.01 3.68 2gacB1 GLY 214 HA3 0.27 0.01 0.23 -0.51 4.01 4.01 2gacB1 THR 215 H 0.08 0.35 -0.08 -0.55 8.28 8.08 2gacB1 THR 215 HA -0.14 -0.04 0.35 -0.75 4.39 3.81 2gacB1 THR 215 HB 0.14 0.50 -0.16 -0.04 4.32 4.76 2gacB1 THR 215 HG23 0.16 -0.06 -0.76 -0.04 1.22 0.53 2gacB1 HIS 216 H -0.00 0.63 -0.16 -0.55 8.41 8.34 2gacB1 HIS 216 HA -0.37 -0.05 0.39 -0.75 4.63 3.84 2gacB1 HIS 216 HB2 -0.43 -0.11 0.14 -0.04 3.26 2.83 2gacB1 HIS 216 HB3 -0.24 0.23 0.09 -0.04 3.20 3.24 2gacB1 HIS 216 HD2 -0.19 0.07 -0.14 -0.04 6.97 6.67 2gacB1 HIS 216 HE1 -0.26 -0.01 -0.03 -0.04 7.75 7.41 2gacB1 LEU 217 H -0.10 0.55 -0.20 -0.55 8.37 8.06 2gacB1 LEU 217 HA -0.14 0.00 0.45 -0.75 4.35 3.91 2gacB1 LEU 217 HB2 -0.08 0.11 0.06 -0.04 1.64 1.69 2gacB1 LEU 217 HB3 -0.18 0.18 0.12 -0.04 1.64 1.72 2gacB1 LEU 217 HG -0.15 -0.06 -0.24 -0.04 1.64 1.15 2gacB1 LEU 217 HD13 -0.07 -0.02 -0.03 -0.04 0.93 0.76 2gacB1 LEU 217 HD23 -0.06 0.01 -0.02 -0.04 0.89 0.78 2gacB1 VAL 218 H -0.31 0.54 -0.10 -0.55 8.24 7.82 2gacB1 VAL 218 HA -0.19 0.04 0.20 -0.75 4.13 3.42 2gacB1 VAL 218 HB -0.21 0.09 0.03 -0.04 2.12 1.98 2gacB1 VAL 218 HG13 -0.09 -0.03 -0.34 -0.04 0.97 0.46 2gacB1 VAL 218 HG23 -0.71 0.08 -0.12 -0.04 0.95 0.16 2gacB1 VAL 219 H -0.10 0.54 -0.27 -0.55 8.24 7.86 2gacB1 VAL 219 HA -0.03 -0.01 0.24 -0.75 4.13 3.58 2gacB1 VAL 219 HB 0.05 0.12 0.03 -0.04 2.12 2.28 2gacB1 VAL 219 HG13 0.13 -0.03 -0.16 -0.04 0.97 0.87 2gacB1 VAL 219 HG23 0.13 0.01 -0.21 -0.04 0.95 0.84 2gacB1 GLU 220 H -0.24 0.61 -0.18 -0.55 8.60 8.23 2gacB1 GLU 220 HA -0.12 -0.01 0.43 -0.75 4.29 3.84 2gacB1 GLU 220 HB2 -0.36 0.05 0.10 -0.04 2.09 1.84 2gacB1 GLU 220 HB3 -0.17 0.10 0.10 -0.04 1.99 1.99 2gacB1 GLU 220 HG2 -0.08 0.00 -0.01 -0.04 2.34 2.21 2gacB1 GLU 220 HG3 -0.08 -0.01 -0.06 -0.04 2.34 2.15 2gacB1 LEU 221 H -0.11 0.56 -0.30 -0.55 8.37 7.97 2gacB1 LEU 221 HA -0.06 0.02 0.38 -0.75 4.35 3.94 2gacB1 LEU 221 HB2 -0.10 0.16 0.14 -0.04 1.64 1.81 2gacB1 LEU 221 HB3 -0.07 -0.12 -0.01 -0.04 1.64 1.40 2gacB1 LEU 221 HG -0.10 0.17 -0.04 -0.04 1.64 1.63 2gacB1 LEU 221 HD13 -0.10 -0.02 -0.13 -0.04 0.93 0.64 2gacB1 LEU 221 HD23 -0.06 -0.02 -0.08 -0.04 0.89 0.70 2gacB1 MET 222 H -0.06 0.50 -0.13 -0.55 8.47 8.23 2gacB1 MET 222 HA -0.03 0.23 0.51 -0.75 4.52 4.47 2gacB1 MET 222 HB2 -0.02 0.06 0.02 -0.04 2.15 2.17 2gacB1 MET 222 HB3 -0.02 -0.01 -0.05 -0.04 2.03 1.91 2gacB1 MET 222 HG2 -0.03 0.08 -0.36 -0.04 2.63 2.28 2gacB1 MET 222 HG3 -0.04 0.11 -0.15 -0.04 2.56 2.44 2gacB1 MET 222 HE3 -0.00 0.01 -0.24 -0.04 2.10 1.82 2gacB1 ASN 223 H -0.04 0.53 -0.20 -0.55 8.53 8.27 2gacB1 ASN 223 HA -0.02 0.00 0.38 -0.75 4.76 4.38 2gacB1 ASN 223 HB2 -0.03 -0.02 0.10 -0.04 2.88 2.89 2gacB1 ASN 223 HB3 -0.04 0.15 0.18 -0.04 2.79 3.04 2gacB1 ASN 223 HD21 -0.00 -0.04 -0.04 -0.04 7.03 6.90 2gacB1 ASN 223 HD22 -0.02 0.01 -0.03 -0.04 7.74 7.66 2gacB1 GLN 224 H -0.04 0.53 -0.20 -0.55 8.47 8.22 2gacB1 GLN 224 HA -0.02 0.02 0.46 -0.75 4.36 4.05 2gacB1 GLN 224 HB2 -0.04 0.06 0.10 -0.04 2.15 2.24 2gacB1 GLN 224 HB3 -0.03 -0.08 0.10 -0.04 2.02 1.97 2gacB1 GLN 224 HG2 -0.03 -0.05 0.01 -0.04 2.40 2.29 2gacB1 GLN 224 HG3 -0.04 0.18 0.02 -0.04 2.39 2.51 2gacB1 GLN 224 HE21 -0.04 -0.03 -0.08 -0.04 6.97 6.78 2gacB1 GLN 224 HE22 -0.04 -0.01 -0.07 -0.04 7.69 7.52 2gacB1 GLY 225 H -0.03 0.38 -0.67 -0.55 8.43 7.57 2gacB1 GLY 225 HA2 -0.02 0.01 0.20 -0.51 4.01 3.69 2gacB1 GLY 225 HA3 -0.02 0.14 0.91 -0.51 4.01 4.54 2gacB1 ARG 226 H -0.03 0.58 0.14 -0.55 8.46 8.60 2gacB1 ARG 226 HA -0.03 0.08 0.59 -0.75 4.34 4.24 2gacB1 ARG 226 HB2 -0.04 -0.03 -0.37 -0.04 1.90 1.41 2gacB1 ARG 226 HB3 -0.04 -0.17 -0.19 -0.04 1.80 1.36 2gacB1 ARG 226 HG2 -0.05 0.15 -0.12 -0.04 1.67 1.61 2gacB1 ARG 226 HG3 -0.05 -0.04 -0.28 -0.04 1.67 1.26 2gacB1 ARG 226 HD2 -0.04 -0.07 -0.12 -0.04 3.22 2.95 2gacB1 ARG 226 HD3 -0.03 0.05 -0.30 -0.04 3.22 2.90 2gacB1 THR 227 H -0.03 0.08 0.12 -0.55 8.28 7.90 2gacB1 THR 227 HA -0.02 0.17 0.47 -0.75 4.39 4.26 2gacB1 THR 227 HB -0.03 -0.02 0.16 -0.04 4.32 4.39 2gacB1 THR 227 HG23 -0.03 -0.10 -0.07 -0.04 1.22 0.98 2gacB1 PRO 228 HA -0.01 0.10 0.23 -0.51 4.44 4.25 2gacB1 PRO 228 HB2 0.01 0.02 -0.53 -0.04 2.28 1.74 2gacB1 PRO 228 HB3 0.03 0.03 -0.47 -0.04 2.02 1.56 2gacB1 PRO 228 HG2 0.03 0.16 -0.34 -0.04 2.03 1.84 2gacB1 PRO 228 HG3 0.01 0.09 -0.24 -0.04 2.03 1.85 2gacB1 PRO 228 HD2 -0.02 0.08 0.03 -0.04 3.68 3.74 2gacB1 PRO 228 HD3 -0.01 0.19 0.11 -0.04 3.65 3.91 2gacB1 GLN 229 H -0.03 0.19 -0.30 -0.55 8.47 7.78 2gacB1 GLN 229 HA 0.02 -0.01 0.38 -0.75 4.36 3.99 2gacB1 GLN 229 HB2 -0.02 0.11 0.16 -0.04 2.15 2.35 2gacB1 GLN 229 HB3 -0.02 -0.05 0.08 -0.04 2.02 1.98 2gacB1 GLN 229 HG2 0.02 0.05 0.02 -0.04 2.40 2.45 2gacB1 GLN 229 HG3 -0.00 0.01 -0.21 -0.04 2.39 2.15 2gacB1 GLN 229 HE21 0.38 0.23 0.16 -0.04 6.97 7.69 2gacB1 GLN 229 HE22 0.08 -0.04 -0.02 -0.04 7.69 7.67 2gacB1 GLN 230 H -0.04 0.08 -0.23 -0.55 8.47 7.74 2gacB1 GLN 230 HA -0.09 0.06 0.34 -0.75 4.36 3.91 2gacB1 GLN 230 HB2 -0.04 0.02 0.03 -0.04 2.15 2.12 2gacB1 GLN 230 HB3 -0.05 0.06 -0.05 -0.04 2.02 1.94 2gacB1 GLN 230 HG2 -0.04 0.05 0.02 -0.04 2.40 2.39 2gacB1 GLN 230 HG3 -0.03 -0.08 0.04 -0.04 2.39 2.27 2gacB1 GLN 230 HE21 -0.02 0.07 0.03 -0.04 6.97 7.01 2gacB1 GLN 230 HE22 -0.02 0.00 0.02 -0.04 7.69 7.65 2gacB1 ALA 231 H -0.05 0.58 -0.39 -0.55 8.40 7.99 2gacB1 ALA 231 HA -0.07 0.05 0.39 -0.75 4.34 3.95 2gacB1 ALA 231 HB3 -0.06 0.06 -0.12 -0.04 1.41 1.25 2gacB1 CYS 232 H -0.03 0.51 -0.30 -0.55 8.50 8.13 2gacB1 CYS 232 HA 0.00 0.02 0.28 -0.75 4.58 4.13 2gacB1 CYS 232 HB2 0.06 0.14 -0.05 -0.04 2.97 3.08 2gacB1 CYS 232 HB3 0.20 -0.06 -0.21 -0.04 2.97 2.85 2gacB1 LYS 233 H -0.14 0.52 -0.19 -0.55 8.42 8.06 2gacB1 LYS 233 HA -0.79 0.02 0.40 -0.75 4.32 3.19 2gacB1 LYS 233 HB2 -0.57 0.06 0.08 -0.04 1.87 1.40 2gacB1 LYS 233 HB3 -0.30 0.05 0.12 -0.04 1.79 1.62 2gacB1 LYS 233 HG2 -0.42 -0.01 -0.14 -0.04 1.46 0.85 2gacB1 LYS 233 HG3 -1.63 -0.01 0.03 -0.04 1.46 -0.19 2gacB1 LYS 233 HD2 -0.27 -0.01 -0.02 -0.04 1.69 1.36 2gacB1 LYS 233 HD3 -0.19 -0.00 -0.03 -0.04 1.68 1.41 2gacB1 LYS 233 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 2gacB1 LYS 233 HE3 -0.03 -0.00 -0.02 -0.04 2.99 2.91 2gacB1 GLU 234 H -0.13 0.63 -0.14 -0.55 8.60 8.42 2gacB1 GLU 234 HA -0.08 -0.01 0.24 -0.75 4.29 3.68 2gacB1 GLU 234 HB2 -0.08 0.20 0.14 -0.04 2.09 2.31 2gacB1 GLU 234 HB3 -0.07 0.04 0.00 -0.04 1.99 1.92 2gacB1 GLU 234 HG2 -0.05 -0.07 0.05 -0.04 2.34 2.23 2gacB1 GLU 234 HG3 -0.06 -0.01 -0.00 -0.04 2.34 2.23 2gacB1 ALA 235 H -0.08 0.60 -0.30 -0.55 8.40 8.07 2gacB1 ALA 235 HA -0.06 0.02 0.33 -0.75 4.34 3.88 2gacB1 ALA 235 HB3 -0.22 0.02 -0.01 -0.04 1.41 1.16 2gacB1 VAL 236 H 0.11 0.54 -0.25 -0.55 8.24 8.08 2gacB1 VAL 236 HA 0.20 -0.03 0.34 -0.75 4.13 3.89 2gacB1 VAL 236 HB 0.19 0.16 0.11 -0.04 2.12 2.54 2gacB1 VAL 236 HG13 0.21 0.01 -0.29 -0.04 0.97 0.86 2gacB1 VAL 236 HG23 0.30 -0.00 -0.22 -0.04 0.95 0.98 2gacB1 GLU 237 H -0.00 0.65 -0.13 -0.55 8.60 8.57 2gacB1 GLU 237 HA 0.04 -0.03 0.34 -0.75 4.29 3.88 2gacB1 GLU 237 HB2 -0.03 0.11 0.10 -0.04 2.09 2.22 2gacB1 GLU 237 HB3 -0.01 -0.05 -0.01 -0.04 1.99 1.89 2gacB1 GLU 237 HG2 0.02 -0.05 0.00 -0.04 2.34 2.27 2gacB1 GLU 237 HG3 -0.06 0.20 0.01 -0.04 2.34 2.45 2gacB1 ARG 238 H 0.01 0.60 -0.20 -0.55 8.46 8.32 2gacB1 ARG 238 HA 0.01 0.01 0.52 -0.75 4.34 4.12 2gacB1 ARG 238 HB2 0.00 0.17 0.15 -0.04 1.90 2.18 2gacB1 ARG 238 HB3 0.00 -0.04 0.01 -0.04 1.80 1.72 2gacB1 ARG 238 HG2 -0.01 -0.06 0.01 -0.04 1.67 1.56 2gacB1 ARG 238 HG3 -0.02 0.18 0.01 -0.04 1.67 1.79 2gacB1 ARG 238 HD2 -0.03 0.02 -0.04 -0.04 3.22 3.12 2gacB1 ARG 238 HD3 -0.02 -0.02 -0.03 -0.04 3.22 3.11 2gacB1 ILE 239 H 0.06 0.51 -0.15 -0.55 8.25 8.11 2gacB1 ILE 239 HA 0.04 0.00 0.33 -0.75 4.18 3.80 2gacB1 ILE 239 HB 0.09 0.12 0.14 -0.04 1.89 2.20 2gacB1 ILE 239 HG12 0.09 -0.03 -0.02 -0.04 1.49 1.49 2gacB1 ILE 239 HG13 0.09 0.27 0.10 -0.04 1.21 1.63 2gacB1 ILE 239 HG23 0.05 -0.03 -0.09 -0.04 0.93 0.81 2gacB1 ILE 239 HD13 0.29 -0.04 -0.14 -0.04 0.88 0.95 2gacB1 VAL 240 H 0.05 0.57 -0.14 -0.55 8.24 8.17 2gacB1 VAL 240 HA 0.03 -0.03 0.43 -0.75 4.13 3.81 2gacB1 VAL 240 HB 0.04 0.16 0.16 -0.04 2.12 2.43 2gacB1 VAL 240 HG13 0.03 -0.02 -0.05 -0.04 0.97 0.89 2gacB1 VAL 240 HG23 0.06 0.04 0.01 -0.04 0.95 1.01 2gacB1 LYS 241 H 0.02 0.50 -0.18 -0.55 8.42 8.21 2gacB1 LYS 241 HA 0.01 -0.02 0.35 -0.75 4.32 3.91 2gacB1 LYS 241 HB2 0.01 0.23 0.19 -0.04 1.87 2.26 2gacB1 LYS 241 HB3 0.01 -0.06 0.02 -0.04 1.79 1.72 2gacB1 LYS 241 HG2 0.01 -0.07 0.05 -0.04 1.46 1.41 2gacB1 LYS 241 HG3 0.01 0.07 0.10 -0.04 1.46 1.60 2gacB1 LYS 241 HD2 0.00 0.03 0.05 -0.04 1.69 1.73 2gacB1 LYS 241 HD3 0.00 -0.04 0.01 -0.04 1.68 1.61 2gacB1 LYS 241 HE2 -0.00 -0.04 -0.02 -0.04 2.99 2.89 2gacB1 LYS 241 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.92 2gacB1 ILE 242 H 0.02 0.41 -0.27 -0.55 8.25 7.87 2gacB1 ILE 242 HA 0.01 0.02 0.52 -0.75 4.18 3.98 2gacB1 ILE 242 HB 0.02 0.10 0.14 -0.04 1.89 2.11 2gacB1 ILE 242 HG12 0.01 -0.04 -0.02 -0.04 1.49 1.40 2gacB1 ILE 242 HG13 0.01 0.08 -0.01 -0.04 1.21 1.25 2gacB1 ILE 242 HG23 0.02 -0.01 -0.12 -0.04 0.93 0.77 2gacB1 ILE 242 HD13 0.01 -0.01 -0.11 -0.04 0.88 0.73 2gacB1 VAL 243 H 0.02 0.64 -0.03 -0.55 8.24 8.32 2gacB1 VAL 243 HA 0.02 -0.02 0.26 -0.75 4.13 3.64 2gacB1 VAL 243 HB 0.02 0.12 0.11 -0.04 2.12 2.33 2gacB1 VAL 243 HG13 0.02 0.00 -0.29 -0.04 0.97 0.66 2gacB1 VAL 243 HG23 0.03 0.07 -0.03 -0.04 0.95 0.98 2gacB1 ASN 244 H 0.02 0.48 -0.27 -0.55 8.53 8.21 2gacB1 ASN 244 HA 0.01 0.08 0.52 -0.75 4.76 4.63 2gacB1 ASN 244 HB2 0.01 -0.01 0.10 -0.04 2.88 2.94 2gacB1 ASN 244 HB3 0.01 0.09 0.14 -0.04 2.79 2.99 2gacB1 ASN 244 HD21 0.01 -0.03 0.03 -0.04 7.03 6.99 2gacB1 ASN 244 HD22 0.01 0.04 0.11 -0.04 7.74 7.86 2gacB1 ARG 245 H 0.01 0.62 0.03 -0.55 8.46 8.56 2gacB1 ARG 245 HA 0.01 -0.03 0.42 -0.75 4.34 3.98 2gacB1 ARG 245 HB2 0.01 0.10 0.21 -0.04 1.90 2.18 2gacB1 ARG 245 HB3 0.01 -0.06 0.02 -0.04 1.80 1.73 2gacB1 ARG 245 HG2 0.00 -0.06 0.07 -0.04 1.67 1.64 2gacB1 ARG 245 HG3 0.01 0.02 0.11 -0.04 1.67 1.77 2gacB1 ARG 245 HD2 0.00 -0.06 -0.01 -0.04 3.22 3.11 2gacB1 ARG 245 HD3 0.01 0.05 -0.12 -0.04 3.22 3.11 2gacB1 ARG 246 H 0.01 0.43 -0.46 -0.55 8.46 7.89 2gacB1 ARG 246 HA 0.01 0.10 0.67 -0.75 4.34 4.36 2gacB1 ARG 246 HB2 0.01 0.05 0.02 -0.04 1.90 1.93 2gacB1 ARG 246 HB3 0.01 -0.07 0.11 -0.04 1.80 1.81 2gacB1 ARG 246 HG2 0.01 -0.03 -0.03 -0.04 1.67 1.57 2gacB1 ARG 246 HG3 0.01 0.14 -0.05 -0.04 1.67 1.73 2gacB1 ARG 246 HD2 0.01 -0.03 -0.09 -0.04 3.22 3.08 2gacB1 ARG 246 HD3 0.01 -0.03 -0.08 -0.04 3.22 3.08 2gacB1 GLY 247 H 0.01 0.61 -0.44 -0.55 8.43 8.06 2gacB1 GLY 247 HA2 0.01 0.03 0.35 -0.51 4.01 3.89 2gacB1 GLY 247 HA3 0.01 -0.05 0.40 -0.51 4.01 3.85 2gacB1 LYS 248 H 0.01 0.57 0.00 -0.55 8.42 8.44 2gacB1 LYS 248 HA 0.01 0.13 0.85 -0.75 4.32 4.55 2gacB1 LYS 248 HB2 0.01 0.07 -0.01 -0.04 1.87 1.90 2gacB1 LYS 248 HB3 0.01 -0.09 -0.02 -0.04 1.79 1.65 2gacB1 LYS 248 HG2 0.01 0.22 -0.37 -0.04 1.46 1.27 2gacB1 LYS 248 HG3 0.01 -0.08 -0.08 -0.04 1.46 1.27 2gacB1 LYS 248 HD2 0.00 -0.10 0.02 -0.04 1.69 1.57 2gacB1 LYS 248 HD3 0.00 0.13 0.02 -0.04 1.68 1.80 2gacB1 LYS 248 HE2 0.00 0.12 -0.03 -0.04 2.99 3.04 2gacB1 LYS 248 HE3 -0.00 -0.08 -0.02 -0.04 2.99 2.84 2gacB1 ASN 249 H 0.01 0.16 0.10 -0.55 8.53 8.25 2gacB1 ASN 249 HA 0.01 0.17 0.70 -0.75 4.76 4.88 2gacB1 ASN 249 HB2 0.01 0.09 0.04 -0.04 2.88 2.98 2gacB1 ASN 249 HB3 0.01 -0.04 0.11 -0.04 2.79 2.83 2gacB1 ASN 249 HD21 0.01 0.01 -0.00 -0.04 7.03 7.00 2gacB1 ASN 249 HD22 0.01 0.06 -0.01 -0.04 7.74 7.76 2gacB1 LEU 250 H 0.02 0.22 0.14 -0.55 8.37 8.20 2gacB1 LEU 250 HA 0.02 0.07 0.23 -0.75 4.35 3.92 2gacB1 LEU 250 HB2 0.02 0.05 0.14 -0.04 1.64 1.81 2gacB1 LEU 250 HB3 0.02 -0.02 0.09 -0.04 1.64 1.69 2gacB1 LEU 250 HG 0.01 0.03 -0.03 -0.04 1.64 1.61 2gacB1 LEU 250 HD13 0.02 0.00 0.03 -0.04 0.93 0.94 2gacB1 LEU 250 HD23 0.02 0.01 0.02 -0.04 0.89 0.90 2gacB1 LYS 251 H 0.02 0.05 -0.17 -0.55 8.42 7.77 2gacB1 LYS 251 HA 0.01 0.08 0.42 -0.75 4.32 4.07 2gacB1 LYS 251 HB2 0.01 -0.04 0.09 -0.04 1.87 1.89 2gacB1 LYS 251 HB3 0.02 0.01 -0.04 -0.04 1.79 1.74 2gacB1 LYS 251 HG2 0.01 -0.00 -0.01 -0.04 1.46 1.42 2gacB1 LYS 251 HG3 0.02 0.03 0.03 -0.04 1.46 1.49 2gacB1 LYS 251 HD2 0.01 0.01 0.06 -0.04 1.69 1.73 2gacB1 LYS 251 HD3 0.01 -0.01 0.03 -0.04 1.68 1.66 2gacB1 LYS 251 HE2 0.01 -0.00 0.01 -0.04 2.99 2.97 2gacB1 LYS 251 HE3 0.01 0.01 0.03 -0.04 2.99 3.00 2gacB1 ASP 252 H 0.03 0.49 -0.38 -0.55 8.40 7.99 2gacB1 ASP 252 HA 0.07 0.10 0.57 -0.75 4.63 4.61 2gacB1 ASP 252 HB2 0.03 0.10 0.06 -0.04 2.71 2.86 2gacB1 ASP 252 HB3 0.02 -0.06 0.15 -0.04 2.70 2.77 2gacB1 ILE 253 H 0.06 0.73 -0.16 -0.55 8.25 8.32 2gacB1 ILE 253 HA 0.37 0.09 1.01 -0.75 4.18 4.90 2gacB1 ILE 253 HB 0.04 0.03 0.03 -0.04 1.89 1.95 2gacB1 ILE 253 HG12 0.05 0.04 -0.29 -0.04 1.49 1.25 2gacB1 ILE 253 HG13 0.05 -0.01 -0.15 -0.04 1.21 1.06 2gacB1 ILE 253 HG23 0.07 -0.03 -0.12 -0.04 0.93 0.80 2gacB1 ILE 253 HD13 0.07 0.05 -0.15 -0.04 0.88 0.80 2gacB1 GLN 254 H -0.45 0.17 0.21 -0.55 8.47 7.84 2gacB1 GLN 254 HA -0.17 0.16 0.93 -0.75 4.36 4.54 2gacB1 GLN 254 HB2 -0.41 0.05 -0.07 -0.04 2.15 1.68 2gacB1 GLN 254 HB3 -0.38 -0.10 -0.00 -0.04 2.02 1.49 2gacB1 GLN 254 HG2 -0.11 0.13 -0.00 -0.04 2.40 2.38 2gacB1 GLN 254 HG3 -0.13 0.04 -0.06 -0.04 2.39 2.20 2gacB1 GLN 254 HE21 -0.13 0.03 -0.05 -0.04 6.97 6.79 2gacB1 GLN 254 HE22 -0.08 0.04 -0.13 -0.04 7.69 7.48 2gacB1 VAL 255 H -0.20 0.24 0.23 -0.55 8.24 7.96 2gacB1 VAL 255 HA -0.32 0.28 0.81 -0.75 4.13 4.15 2gacB1 VAL 255 HB -0.15 -0.03 0.01 -0.04 2.12 1.91 2gacB1 VAL 255 HG13 -0.47 0.02 -0.12 -0.04 0.97 0.36 2gacB1 VAL 255 HG23 -0.08 -0.00 -0.22 -0.04 0.95 0.61 2gacB1 GLY 256 H -0.60 0.63 0.37 -0.55 8.43 8.29 2gacB1 GLY 256 HA2 -0.38 0.28 0.99 -0.51 4.01 4.39 2gacB1 GLY 256 HA3 -0.58 -0.01 0.36 -0.51 4.01 3.27 2gacB1 PHE 257 H -0.07 0.59 0.41 -0.55 8.34 8.71 2gacB1 PHE 257 HA -0.06 0.28 1.05 -0.75 4.62 5.14 2gacB1 PHE 257 HB2 -0.01 -0.08 -0.01 -0.04 3.15 3.02 2gacB1 PHE 257 HB3 -0.01 0.07 -0.01 -0.04 3.06 3.07 2gacB1 PHE 257 HD2 -0.00 0.07 -0.18 -0.04 7.28 7.13 2gacB1 PHE 257 HE2 -0.01 -0.02 -0.24 -0.04 7.38 7.08 2gacB1 PHE 257 HZ -0.01 0.00 -0.14 -0.04 7.32 7.13 2gacB1 ILE 258 H 0.12 0.57 0.39 -0.55 8.25 8.79 2gacB1 ILE 258 HA -0.10 0.21 0.97 -0.75 4.18 4.50 2gacB1 ILE 258 HB -0.13 0.04 0.10 -0.04 1.89 1.86 2gacB1 ILE 258 HG12 0.09 0.07 0.08 -0.04 1.49 1.69 2gacB1 ILE 258 HG13 0.06 -0.10 -0.04 -0.04 1.21 1.09 2gacB1 ILE 258 HG23 -0.10 -0.02 -0.10 -0.04 0.93 0.67 2gacB1 ILE 258 HD13 0.11 0.01 -0.04 -0.04 0.88 0.92 2gacB1 ALA 259 H 0.01 0.56 0.35 -0.55 8.40 8.78 2gacB1 ALA 259 HA 0.04 0.25 1.10 -0.75 4.34 4.99 2gacB1 ALA 259 HB3 0.02 -0.02 -0.13 -0.04 1.41 1.24 2gacB1 LEU 260 H 0.04 0.62 0.39 -0.55 8.37 8.87 2gacB1 LEU 260 HA 0.10 0.30 0.97 -0.75 4.35 4.97 2gacB1 LEU 260 HB2 0.07 -0.02 -0.34 -0.04 1.64 1.30 2gacB1 LEU 260 HB3 0.04 -0.09 0.01 -0.04 1.64 1.55 2gacB1 LEU 260 HG 0.05 0.12 -0.08 -0.04 1.64 1.69 2gacB1 LEU 260 HD13 0.11 0.05 -0.09 -0.04 0.93 0.96 2gacB1 LEU 260 HD23 0.03 -0.02 -0.25 -0.04 0.89 0.60 2gacB1 ASN 261 H 0.05 0.45 0.30 -0.55 8.53 8.78 2gacB1 ASN 261 HA 0.01 0.26 1.18 -0.75 4.76 5.46 2gacB1 ASN 261 HB2 0.01 0.20 0.31 -0.04 2.88 3.36 2gacB1 ASN 261 HB3 0.01 0.01 0.06 -0.04 2.79 2.82 2gacB1 ASN 261 HD21 0.01 -0.02 0.04 -0.04 7.03 7.02 2gacB1 ASN 261 HD22 0.00 0.13 0.04 -0.04 7.74 7.87 2gacB1 LYS 262 H 0.01 0.46 0.15 -0.55 8.42 8.49 2gacB1 LYS 262 HA 0.01 0.10 0.50 -0.75 4.32 4.18 2gacB1 LYS 262 HB2 0.00 0.01 0.08 -0.04 1.87 1.92 2gacB1 LYS 262 HB3 0.00 0.04 0.03 -0.04 1.79 1.82 2gacB1 LYS 262 HG2 -0.00 -0.02 -0.42 -0.04 1.46 0.99 2gacB1 LYS 262 HG3 -0.00 0.11 -0.23 -0.04 1.46 1.30 2gacB1 LYS 262 HD2 -0.00 -0.12 -0.12 -0.04 1.69 1.41 2gacB1 LYS 262 HD3 -0.01 -0.04 -0.10 -0.04 1.68 1.49 2gacB1 LYS 262 HE2 0.00 -0.09 0.11 -0.04 2.99 2.97 2gacB1 LYS 262 HE3 -0.01 0.19 0.17 -0.04 2.99 3.30 2gacB1 LYS 263 H 0.02 0.04 -0.15 -0.55 8.42 7.77 2gacB1 LYS 263 HA 0.02 0.20 0.61 -0.75 4.32 4.39 2gacB1 LYS 263 HB2 0.02 -0.14 0.01 -0.04 1.87 1.72 2gacB1 LYS 263 HB3 0.02 0.04 0.10 -0.04 1.79 1.91 2gacB1 LYS 263 HG2 0.01 0.07 0.01 -0.04 1.46 1.51 2gacB1 LYS 263 HG3 0.01 -0.01 0.04 -0.04 1.46 1.45 2gacB1 LYS 263 HD2 0.01 -0.03 0.01 -0.04 1.69 1.64 2gacB1 LYS 263 HD3 0.01 0.03 0.02 -0.04 1.68 1.69 2gacB1 LYS 263 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 2gacB1 LYS 263 HE3 0.00 0.04 0.01 -0.04 2.99 3.00 2gacB1 GLY 264 H 0.04 0.38 -0.38 -0.55 8.43 7.92 2gacB1 GLY 264 HA2 0.07 0.04 0.29 -0.51 4.01 3.90 2gacB1 GLY 264 HA3 0.06 0.14 0.61 -0.51 4.01 4.32 2gacB1 GLU 265 H 0.05 -0.07 -0.20 -0.55 8.60 7.83 2gacB1 GLU 265 HA 0.06 0.15 0.70 -0.75 4.29 4.44 2gacB1 GLU 265 HB2 0.02 -0.10 0.08 -0.04 2.09 2.05 2gacB1 GLU 265 HB3 -0.03 0.03 0.09 -0.04 1.99 2.04 2gacB1 GLU 265 HG2 -0.00 0.06 0.03 -0.04 2.34 2.39 2gacB1 GLU 265 HG3 0.02 -0.01 -0.07 -0.04 2.34 2.24 2gacB1 TYR 266 H -0.21 0.20 0.21 -0.55 8.29 7.94 2gacB1 TYR 266 HA 0.02 0.28 1.01 -0.75 4.56 5.12 2gacB1 TYR 266 HB2 0.06 0.04 0.20 -0.04 3.06 3.32 2gacB1 TYR 266 HB3 0.06 0.03 -0.12 -0.04 2.98 2.91 2gacB1 TYR 266 HD2 0.15 0.07 -0.11 -0.04 7.15 7.22 2gacB1 TYR 266 HE2 0.19 0.00 -0.07 -0.04 6.85 6.93 2gacB1 GLY 267 H 0.14 0.52 0.35 -0.55 8.43 8.89 2gacB1 GLY 267 HA2 0.02 0.09 0.40 -0.51 4.01 4.00 2gacB1 GLY 267 HA3 0.00 -0.07 0.15 -0.51 4.01 3.58 2gacB1 ALA 268 H 0.06 0.32 0.23 -0.55 8.40 8.46 2gacB1 ALA 268 HA 0.00 0.24 0.67 -0.75 4.34 4.50 2gacB1 ALA 268 HB3 -0.39 0.01 -0.03 -0.04 1.41 0.97 2gacB1 TYR 269 H 0.15 0.57 0.36 -0.55 8.29 8.82 2gacB1 TYR 269 HA 0.08 0.02 0.51 -0.75 4.56 4.41 2gacB1 TYR 269 HB2 0.06 -0.01 -0.49 -0.04 3.06 2.57 2gacB1 TYR 269 HB3 0.08 0.09 -0.36 -0.04 2.98 2.76 2gacB1 TYR 269 HD2 0.05 0.04 0.03 -0.04 7.15 7.23 2gacB1 TYR 269 HE2 0.03 0.01 0.03 -0.04 6.85 6.88 2gacB1 CYS 270 H -0.42 0.33 0.20 -0.55 8.50 8.07 2gacB1 CYS 270 HA -0.10 0.23 1.11 -0.75 4.58 5.07 2gacB1 CYS 270 HB2 -0.09 0.09 -0.13 -0.04 2.97 2.80 2gacB1 CYS 270 HB3 -0.13 -0.09 0.09 -0.04 2.97 2.80 2gacB1 ILE 271 H -0.10 0.41 0.34 -0.55 8.25 8.35 2gacB1 ILE 271 HA 0.02 0.08 0.61 -0.75 4.18 4.14 2gacB1 ILE 271 HB -0.07 -0.14 0.26 -0.04 1.89 1.90 2gacB1 ILE 271 HG12 0.02 0.02 0.02 -0.04 1.49 1.51 2gacB1 ILE 271 HG13 -0.04 0.08 0.14 -0.04 1.21 1.35 2gacB1 ILE 271 HG23 -0.00 0.03 -0.08 -0.04 0.93 0.83 2gacB1 ILE 271 HD13 -0.03 -0.04 -0.19 -0.04 0.88 0.57 2gacB1 GLN 272 H -0.08 0.02 0.10 -0.55 8.47 7.96 2gacB1 GLN 272 HA -0.03 0.22 1.03 -0.75 4.36 4.82 2gacB1 GLN 272 HB2 -0.05 -0.07 0.03 -0.04 2.15 2.02 2gacB1 GLN 272 HB3 -0.02 0.09 0.03 -0.04 2.02 2.08 2gacB1 GLN 272 HG2 -0.02 0.03 -0.17 -0.04 2.40 2.20 2gacB1 GLN 272 HG3 -0.04 -0.00 -0.05 -0.04 2.39 2.25 2gacB1 GLN 272 HE21 0.01 0.32 -0.05 -0.04 6.97 7.20 2gacB1 GLN 272 HE22 -0.03 0.38 -0.06 -0.04 7.69 7.94 2gacB1 ASP 273 H -0.02 0.12 0.14 -0.55 8.40 8.09 2gacB1 ASP 273 HA -0.01 0.09 0.37 -0.75 4.63 4.32 2gacB1 ASP 273 HB2 -0.02 0.03 0.11 -0.04 2.71 2.79 2gacB1 ASP 273 HB3 -0.01 0.01 0.04 -0.04 2.70 2.70 2gacB1 GLY 274 H 0.02 0.16 0.14 -0.55 8.43 8.20 2gacB1 GLY 274 HA2 0.02 -0.00 0.29 -0.51 4.01 3.80 2gacB1 GLY 274 HA3 0.03 0.19 0.81 -0.51 4.01 4.54 2gacB1 PHE 275 H 0.17 0.14 0.02 -0.55 8.34 8.12 2gacB1 PHE 275 HA -0.00 0.17 0.88 -0.75 4.62 4.91 2gacB1 PHE 275 HB2 -0.03 -0.01 -0.04 -0.04 3.15 3.03 2gacB1 PHE 275 HB3 -0.02 -0.01 0.04 -0.04 3.06 3.02 2gacB1 PHE 275 HD2 0.02 -0.04 -0.09 -0.04 7.28 7.13 2gacB1 PHE 275 HE2 0.02 -0.03 -0.12 -0.04 7.38 7.21 2gacB1 PHE 275 HZ 0.05 -0.04 -0.14 -0.04 7.32 7.14 2gacB1 ASN 276 H -0.50 0.21 0.19 -0.55 8.53 7.89 2gacB1 ASN 276 HA -0.25 0.24 0.97 -0.75 4.76 4.97 2gacB1 ASN 276 HB2 -0.23 -0.07 -0.05 -0.04 2.88 2.49 2gacB1 ASN 276 HB3 -0.26 0.10 0.10 -0.04 2.79 2.69 2gacB1 ASN 276 HD21 -0.08 -0.01 -0.14 -0.04 7.03 6.77 2gacB1 ASN 276 HD22 -0.11 -0.02 -0.09 -0.04 7.74 7.48 2gacB1 PHE 277 H -0.43 0.60 0.32 -0.55 8.34 8.28 2gacB1 PHE 277 HA -0.26 0.14 0.75 -0.75 4.62 4.50 2gacB1 PHE 277 HB2 -0.01 0.05 0.06 -0.04 3.15 3.21 2gacB1 PHE 277 HB3 -0.14 0.02 -0.16 -0.04 3.06 2.74 2gacB1 PHE 277 HD2 -0.05 0.07 -0.27 -0.04 7.28 6.99 2gacB1 PHE 277 HE2 0.10 -0.01 -0.32 -0.04 7.38 7.11 2gacB1 PHE 277 HZ 0.26 -0.01 -0.22 -0.04 7.32 7.30 2gacB1 ALA 278 H 0.04 0.18 0.19 -0.55 8.40 8.26 2gacB1 ALA 278 HA -0.20 0.34 1.11 -0.75 4.34 4.83 2gacB1 ALA 278 HB3 -0.04 -0.01 0.04 -0.04 1.41 1.36 2gacB1 VAL 279 H -0.16 0.67 0.37 -0.55 8.24 8.58 2gacB1 VAL 279 HA -0.08 0.18 0.90 -0.75 4.13 4.39 2gacB1 VAL 279 HB -0.19 -0.01 0.00 -0.04 2.12 1.88 2gacB1 VAL 279 HG13 -0.66 0.00 -0.10 -0.04 0.97 0.18 2gacB1 VAL 279 HG23 -0.16 0.02 -0.13 -0.04 0.95 0.64 2gacB1 HIS 280 H 0.02 0.26 0.11 -0.55 8.41 8.26 2gacB1 HIS 280 HA -0.06 0.40 1.04 -0.75 4.63 5.25 2gacB1 HIS 280 HB2 -0.04 -0.06 -0.11 -0.04 3.26 3.01 2gacB1 HIS 280 HB3 -0.03 -0.01 0.12 -0.04 3.20 3.23 2gacB1 HIS 280 HD2 -0.02 -0.01 -0.05 -0.04 6.97 6.84 2gacB1 HIS 280 HE1 -0.01 -0.01 -0.03 -0.04 7.75 7.66 2gacB1 ASP 281 H 0.12 0.41 0.04 -0.55 8.40 8.43 2gacB1 ASP 281 HA 0.04 0.22 0.71 -0.75 4.63 4.84 2gacB1 ASP 281 HB2 0.05 -0.05 0.22 -0.04 2.71 2.88 2gacB1 ASP 281 HB3 0.03 0.10 0.00 -0.04 2.70 2.79 2gacB1 GLN 282 H 0.05 0.20 0.13 -0.55 8.47 8.30 2gacB1 GLN 282 HA 0.06 0.14 0.47 -0.75 4.36 4.27 2gacB1 GLN 282 HB2 0.03 0.02 -0.03 -0.04 2.15 2.13 2gacB1 GLN 282 HB3 0.03 0.04 0.14 -0.04 2.02 2.19 2gacB1 GLN 282 HG2 0.03 -0.02 0.09 -0.04 2.40 2.45 2gacB1 GLN 282 HG3 0.02 0.04 0.04 -0.04 2.39 2.45 2gacB1 GLN 282 HE21 -0.00 -0.00 -0.01 -0.04 6.97 6.92 2gacB1 GLN 282 HE22 0.01 0.03 0.01 -0.04 7.69 7.70 2gacB1 LYS 283 H 0.05 0.05 -0.18 -0.55 8.42 7.79 2gacB1 LYS 283 HA 0.02 0.20 0.84 -0.75 4.32 4.62 2gacB1 LYS 283 HB2 0.03 -0.01 0.01 -0.04 1.87 1.86 2gacB1 LYS 283 HB3 0.01 0.02 0.13 -0.04 1.79 1.90 2gacB1 LYS 283 HG2 0.04 -0.07 -0.02 -0.04 1.46 1.37 2gacB1 LYS 283 HG3 0.04 0.00 0.02 -0.04 1.46 1.47 2gacB1 LYS 283 HD2 0.02 -0.01 0.03 -0.04 1.69 1.69 2gacB1 LYS 283 HD3 0.01 0.05 0.13 -0.04 1.68 1.82 2gacB1 LYS 283 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.92 2gacB1 LYS 283 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 2gacB1 GLY 284 H 0.07 0.21 -0.24 -0.55 8.43 7.93 2gacB1 GLY 284 HA2 -0.09 0.02 0.30 -0.51 4.01 3.72 2gacB1 GLY 284 HA3 -0.10 0.17 0.73 -0.51 4.01 4.30 2gacB1 ASN 285 H -0.40 0.13 0.18 -0.55 8.53 7.89 2gacB1 ASN 285 HA -0.35 0.24 0.83 -0.75 4.76 4.72 2gacB1 ASN 285 HB2 -0.76 -0.04 0.11 -0.04 2.88 2.14 2gacB1 ASN 285 HB3 -0.25 -0.00 0.08 -0.04 2.79 2.58 2gacB1 ASN 285 HD21 -0.02 -0.01 -0.08 -0.04 7.03 6.89 2gacB1 ASN 285 HD22 -0.07 -0.01 -0.05 -0.04 7.74 7.57 2gacB1 ARG 286 H -0.15 0.54 0.35 -0.55 8.46 8.65 2gacB1 ARG 286 HA -0.12 0.11 0.78 -0.75 4.34 4.36 2gacB1 ARG 286 HB2 -0.10 0.04 -0.02 -0.04 1.90 1.77 2gacB1 ARG 286 HB3 -0.09 0.09 -0.24 -0.04 1.80 1.52 2gacB1 ARG 286 HG2 -0.11 0.20 0.10 -0.04 1.67 1.82 2gacB1 ARG 286 HG3 -0.12 -0.07 -0.16 -0.04 1.67 1.28 2gacB1 ARG 286 HD2 -0.03 0.00 -0.12 -0.04 3.22 3.04 2gacB1 ARG 286 HD3 -0.04 0.08 -0.25 -0.04 3.22 2.96 2gacB1 LEU 287 H -0.13 0.21 0.17 -0.55 8.37 8.07 2gacB1 LEU 287 HA -0.25 0.19 0.85 -0.75 4.35 4.39 2gacB1 LEU 287 HB2 -0.12 -0.03 0.05 -0.04 1.64 1.49 2gacB1 LEU 287 HB3 -0.13 -0.00 0.14 -0.04 1.64 1.61 2gacB1 LEU 287 HG -0.19 0.06 -0.09 -0.04 1.64 1.38 2gacB1 LEU 287 HD13 -0.14 0.01 -0.17 -0.04 0.93 0.58 2gacB1 LEU 287 HD23 -0.09 -0.00 -0.06 -0.04 0.89 0.70 2gacB1 GLU 288 H -0.65 0.71 0.36 -0.55 8.60 8.47 2gacB1 GLU 288 HA -0.21 0.19 0.89 -0.75 4.29 4.40 2gacB1 GLU 288 HB2 -1.13 0.00 -0.05 -0.04 2.09 0.88 2gacB1 GLU 288 HB3 -0.20 -0.00 -0.01 -0.04 1.99 1.74 2gacB1 GLU 288 HG2 -0.12 0.08 -0.10 -0.04 2.34 2.16 2gacB1 GLU 288 HG3 -0.25 -0.06 -0.47 -0.04 2.34 1.52 2gacB1 THR 289 H -0.06 0.22 0.12 -0.55 8.28 8.01 2gacB1 THR 289 HA -0.01 0.24 0.93 -0.75 4.39 4.80 2gacB1 THR 289 HB -0.01 -0.04 0.15 -0.04 4.32 4.38 2gacB1 THR 289 HG23 0.01 0.05 -0.07 -0.04 1.22 1.17 2gacB1 PRO 290 HA 0.25 0.13 0.24 -0.51 4.44 4.54 2gacB1 PRO 290 HB2 0.08 -0.05 -0.19 -0.04 2.28 2.08 2gacB1 PRO 290 HB3 0.21 -0.04 -0.28 -0.04 2.02 1.87 2gacB1 PRO 290 HG2 0.21 0.03 -0.03 -0.04 2.03 2.19 2gacB1 PRO 290 HG3 0.55 0.02 -0.17 -0.04 2.03 2.38 2gacB1 PRO 290 HD2 0.13 0.40 0.29 -0.04 3.68 4.46 2gacB1 PRO 290 HD3 0.54 0.08 -0.08 -0.04 3.65 4.16