============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TYR 19 0.840 -9.484 9.827 -4.092 -99.200 -91.000 TRP 21 1.040 0.453 12.225 -1.321 -99.200 -91.000 TRP6 21 1.020 1.431 10.070 -1.274 -99.200 -91.000 PHE 27 1.000 1.103 5.609 8.301 -99.200 -91.000 PHE 31 1.000 5.949 5.992 11.789 -99.200 -91.000 TYR 49 0.840 7.098 1.053 -3.498 -99.200 -91.000 PHE 57 1.000 11.738 12.746 5.476 -99.200 -91.000 TYR 62 0.840 13.531 17.665 6.702 -99.200 -91.000 TYR 78 0.840 7.359 11.397 -10.518 -99.200 -91.000 PHE 86 1.000 9.513 -8.067 -3.043 -99.200 -91.000 TYR 91 0.840 18.098 4.151 -3.461 -99.200 -91.000 TYR 95 0.840 22.615 2.777 -3.343 -99.200 -91.000 TYR 97 0.840 17.979 1.008 6.795 -99.200 -91.000 HIS 120 0.900 3.187 -4.427 -11.627 -99.200 -91.000 HIS 134 0.900 24.596 -11.316 5.768 -99.200 -91.000 PHE 140 1.000 7.359 -2.657 12.837 -99.200 -91.000 TYR 147 0.840 -6.864 -0.366 -7.940 -99.200 -91.000 TYR 173 0.840 8.310 -7.248 13.712 -99.200 -91.000 PHE 174 1.000 -0.356 -8.275 7.005 -99.200 -91.000 PHE 175 1.000 0.944 -2.723 12.504 -99.200 -91.000 PHE 195 1.000 8.255 5.217 21.636 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aoxA1 SER 139 HA 0.00 -0.16 0.19 -0.75 4.49 3.76 1aoxA1 SER 139 HB2 0.01 -0.07 -0.19 -0.04 3.95 3.66 1aoxA1 SER 139 HB3 0.00 0.01 0.05 -0.04 3.93 3.95 1aoxA1 CYS 140 H 0.01 0.07 -0.03 -0.55 8.50 8.00 1aoxA1 CYS 140 HA 0.01 0.22 0.98 -0.75 4.58 5.03 1aoxA1 CYS 140 HB2 0.01 0.10 0.02 -0.04 2.97 3.06 1aoxA1 CYS 140 HB3 0.00 0.05 0.01 -0.04 2.97 2.99 1aoxA1 PRO 141 HA 0.00 0.01 0.32 -0.51 4.44 4.26 1aoxA1 PRO 141 HB2 -0.01 0.03 0.04 -0.04 2.28 2.30 1aoxA1 PRO 141 HB3 -0.00 0.02 0.13 -0.04 2.02 2.13 1aoxA1 PRO 141 HG2 -0.01 0.04 0.14 -0.04 2.03 2.16 1aoxA1 PRO 141 HG3 -0.00 0.01 0.11 -0.04 2.03 2.11 1aoxA1 PRO 141 HD2 0.00 0.09 0.23 -0.04 3.68 3.95 1aoxA1 PRO 141 HD3 0.00 0.14 0.24 -0.04 3.65 3.99 1aoxA1 SER 142 H -0.00 0.14 0.13 -0.55 8.46 8.18 1aoxA1 SER 142 HA -0.03 -0.03 0.35 -0.75 4.49 4.03 1aoxA1 SER 142 HB2 -0.02 0.37 0.13 -0.04 3.95 4.38 1aoxA1 SER 142 HB3 -0.03 -0.03 0.16 -0.04 3.93 3.99 1aoxA1 LEU 143 H 0.02 0.38 -0.40 -0.55 8.37 7.81 1aoxA1 LEU 143 HA 0.03 0.39 0.97 -0.75 4.35 4.98 1aoxA1 LEU 143 HB2 0.02 -0.01 0.13 -0.04 1.64 1.74 1aoxA1 LEU 143 HB3 0.03 -0.06 0.15 -0.04 1.64 1.72 1aoxA1 LEU 143 HG 0.02 0.17 -0.04 -0.04 1.64 1.75 1aoxA1 LEU 143 HD13 0.01 -0.06 -0.09 -0.04 0.93 0.74 1aoxA1 LEU 143 HD23 0.02 -0.03 0.02 -0.04 0.89 0.86 1aoxA1 ILE 144 H 0.05 0.48 0.07 -0.55 8.25 8.30 1aoxA1 ILE 144 HA 0.08 0.12 1.04 -0.75 4.18 4.67 1aoxA1 ILE 144 HB 0.08 -0.06 0.06 -0.04 1.89 1.93 1aoxA1 ILE 144 HG12 0.06 -0.05 -0.48 -0.04 1.49 0.98 1aoxA1 ILE 144 HG13 0.11 0.01 -0.16 -0.04 1.21 1.13 1aoxA1 ILE 144 HG23 0.12 -0.01 -0.19 -0.04 0.93 0.81 1aoxA1 ILE 144 HD13 0.09 0.03 -0.14 -0.04 0.88 0.82 1aoxA1 ASP 145 H 0.11 0.75 0.27 -0.55 8.40 8.98 1aoxA1 ASP 145 HA 0.13 0.15 0.92 -0.75 4.63 5.07 1aoxA1 ASP 145 HB2 0.15 0.03 0.17 -0.04 2.71 3.03 1aoxA1 ASP 145 HB3 0.29 -0.03 0.04 -0.04 2.70 2.96 1aoxA1 VAL 146 H 0.14 0.79 0.27 -0.55 8.24 8.89 1aoxA1 VAL 146 HA 0.22 0.30 1.10 -0.75 4.13 5.00 1aoxA1 VAL 146 HB 0.15 -0.01 0.12 -0.04 2.12 2.34 1aoxA1 VAL 146 HG13 0.21 -0.03 -0.28 -0.04 0.97 0.83 1aoxA1 VAL 146 HG23 0.12 0.02 -0.21 -0.04 0.95 0.83 1aoxA1 VAL 147 H 0.22 0.80 0.32 -0.55 8.24 9.03 1aoxA1 VAL 147 HA 0.03 0.14 1.00 -0.75 4.13 4.55 1aoxA1 VAL 147 HB -0.05 0.04 0.10 -0.04 2.12 2.17 1aoxA1 VAL 147 HG13 -0.09 -0.04 -0.21 -0.04 0.97 0.59 1aoxA1 VAL 147 HG23 -0.42 -0.01 -0.23 -0.04 0.95 0.24 1aoxA1 VAL 148 H 0.04 0.74 0.30 -0.55 8.24 8.77 1aoxA1 VAL 148 HA 0.05 0.16 0.93 -0.75 4.13 4.52 1aoxA1 VAL 148 HB 0.01 -0.02 0.28 -0.04 2.12 2.35 1aoxA1 VAL 148 HG13 0.02 -0.02 -0.13 -0.04 0.97 0.80 1aoxA1 VAL 148 HG23 0.10 0.01 -0.08 -0.04 0.95 0.94 1aoxA1 VAL 149 H 0.06 0.72 0.25 -0.55 8.24 8.72 1aoxA1 VAL 149 HA 0.08 0.32 0.98 -0.75 4.13 4.75 1aoxA1 VAL 149 HB 0.02 -0.01 -0.03 -0.04 2.12 2.06 1aoxA1 VAL 149 HG13 0.03 0.02 -0.18 -0.04 0.97 0.80 1aoxA1 VAL 149 HG23 -0.11 -0.05 -0.14 -0.04 0.95 0.61 1aoxA1 CYS 150 H 0.14 0.81 0.29 -0.55 8.50 9.20 1aoxA1 CYS 150 HA 0.14 0.12 1.10 -0.75 4.58 5.18 1aoxA1 CYS 150 HB2 0.09 0.01 -0.05 -0.04 2.97 2.98 1aoxA1 CYS 150 HB3 0.15 0.00 0.11 -0.04 2.97 3.19 1aoxA1 ASP 151 H 0.04 0.69 0.35 -0.55 8.40 8.94 1aoxA1 ASP 151 HA -0.90 0.16 0.53 -0.75 4.63 3.66 1aoxA1 ASP 151 HB2 -0.11 0.15 0.43 -0.04 2.71 3.14 1aoxA1 ASP 151 HB3 -0.05 -0.02 0.20 -0.04 2.70 2.78 1aoxA1 GLU 152 H -0.29 0.67 0.35 -0.55 8.60 8.78 1aoxA1 GLU 152 HA 0.05 0.23 0.80 -0.75 4.29 4.61 1aoxA1 GLU 152 HB2 -0.48 -0.18 0.29 -0.04 2.09 1.69 1aoxA1 GLU 152 HB3 -0.16 0.15 0.07 -0.04 1.99 2.01 1aoxA1 GLU 152 HG2 -0.12 0.02 -0.08 -0.04 2.34 2.12 1aoxA1 GLU 152 HG3 -0.11 0.03 -0.15 -0.04 2.34 2.07 1aoxA1 SER 153 H -0.15 0.02 -0.00 -0.55 8.46 7.79 1aoxA1 SER 153 HA -0.10 0.09 0.29 -0.75 4.49 4.01 1aoxA1 SER 153 HB2 -0.10 0.12 0.05 -0.04 3.95 3.98 1aoxA1 SER 153 HB3 -0.12 0.02 0.03 -0.04 3.93 3.83 1aoxA1 ASN 154 H -0.09 0.47 0.28 -0.55 8.53 8.64 1aoxA1 ASN 154 HA -0.06 0.12 0.37 -0.75 4.76 4.44 1aoxA1 ASN 154 HB2 -0.09 -0.00 0.08 -0.04 2.88 2.82 1aoxA1 ASN 154 HB3 -0.06 0.07 0.04 -0.04 2.79 2.80 1aoxA1 ASN 154 HD21 -0.08 -0.05 -0.10 -0.04 7.03 6.77 1aoxA1 ASN 154 HD22 -0.07 0.05 -0.06 -0.04 7.74 7.63 1aoxA1 SER 155 H -0.15 -0.02 -0.40 -0.55 8.46 7.34 1aoxA1 SER 155 HA -0.11 0.12 0.37 -0.75 4.49 4.12 1aoxA1 SER 155 HB2 -0.43 -0.04 -0.01 -0.04 3.95 3.44 1aoxA1 SER 155 HB3 -0.67 0.02 0.02 -0.04 3.93 3.26 1aoxA1 ILE 156 H 0.02 0.35 -0.33 -0.55 8.25 7.74 1aoxA1 ILE 156 HA 0.11 -0.10 0.37 -0.75 4.18 3.81 1aoxA1 ILE 156 HB 0.21 0.12 -0.05 -0.04 1.89 2.14 1aoxA1 ILE 156 HG12 0.05 -0.10 -0.09 -0.04 1.49 1.30 1aoxA1 ILE 156 HG13 0.20 0.15 -0.15 -0.04 1.21 1.37 1aoxA1 ILE 156 HG23 0.25 -0.03 -0.31 -0.04 0.93 0.80 1aoxA1 ILE 156 HD13 0.04 -0.04 -0.09 -0.04 0.88 0.75 1aoxA1 TYR 157 H 0.16 0.15 0.12 -0.55 8.29 8.17 1aoxA1 TYR 157 HA 0.10 0.00 0.58 -0.75 4.56 4.49 1aoxA1 TYR 157 HB2 0.06 0.19 -0.18 -0.04 3.06 3.09 1aoxA1 TYR 157 HB3 0.07 0.00 0.02 -0.04 2.98 3.02 1aoxA1 TYR 157 HD2 0.05 0.00 -0.04 -0.04 7.15 7.12 1aoxA1 TYR 157 HE2 0.03 0.00 -0.01 -0.04 6.85 6.83 1aoxA1 PRO 158 HA -0.46 0.16 0.38 -0.51 4.44 4.01 1aoxA1 PRO 158 HB2 -0.25 -0.05 0.07 -0.04 2.28 2.01 1aoxA1 PRO 158 HB3 -0.79 0.15 0.11 -0.04 2.02 1.45 1aoxA1 PRO 158 HG2 -0.22 -0.17 0.12 -0.04 2.03 1.72 1aoxA1 PRO 158 HG3 -0.27 0.13 0.08 -0.04 2.03 1.93 1aoxA1 PRO 158 HD2 -0.20 0.01 0.63 -0.04 3.68 4.09 1aoxA1 PRO 158 HD3 -0.53 0.18 -0.18 -0.04 3.65 3.07 1aoxA1 TRP 159 H 0.19 0.26 0.11 -0.55 7.97 7.99 1aoxA1 TRP 159 HA -0.04 0.09 0.38 -0.75 4.62 4.29 1aoxA1 TRP 159 HB2 -0.01 0.08 0.11 -0.04 3.23 3.36 1aoxA1 TRP 159 HB3 -0.02 0.04 0.09 -0.04 3.23 3.29 1aoxA1 TRP 159 HD1 -0.00 0.10 -0.09 -0.04 7.22 7.19 1aoxA1 TRP 159 HE1 0.01 0.27 -0.51 -0.04 10.20 9.93 1aoxA1 TRP 159 HE3 -0.03 -0.02 -0.05 -0.04 7.59 7.46 1aoxA1 TRP 159 HZ2 0.00 0.06 -0.20 -0.04 7.44 7.26 1aoxA1 TRP 159 HZ3 -0.04 0.13 0.07 -0.04 7.13 7.25 1aoxA1 TRP 159 HH2 -0.02 0.06 -0.10 -0.04 7.19 7.08 1aoxA1 ASP 160 H 0.00 0.06 -0.25 -0.55 8.40 7.67 1aoxA1 ASP 160 HA -0.11 0.16 0.28 -0.75 4.63 4.20 1aoxA1 ASP 160 HB2 -0.08 -0.08 0.04 -0.04 2.71 2.54 1aoxA1 ASP 160 HB3 -0.07 0.06 -0.09 -0.04 2.70 2.56 1aoxA1 ALA 161 H -0.17 0.23 -0.36 -0.55 8.40 7.56 1aoxA1 ALA 161 HA -0.11 0.06 0.39 -0.75 4.34 3.92 1aoxA1 ALA 161 HB3 -0.12 0.06 -0.12 -0.04 1.41 1.19 1aoxA1 VAL 162 H -0.40 0.34 -0.24 -0.55 8.24 7.39 1aoxA1 VAL 162 HA -0.24 0.03 0.51 -0.75 4.13 3.68 1aoxA1 VAL 162 HB -1.43 0.15 0.10 -0.04 2.12 0.90 1aoxA1 VAL 162 HG13 -0.45 0.01 -0.09 -0.04 0.97 0.40 1aoxA1 VAL 162 HG23 -0.26 -0.01 -0.04 -0.04 0.95 0.61 1aoxA1 LYS 163 H -0.61 0.46 -0.10 -0.55 8.42 7.61 1aoxA1 LYS 163 HA -0.25 0.06 0.32 -0.75 4.32 3.70 1aoxA1 LYS 163 HB2 -0.22 0.02 0.10 -0.04 1.87 1.73 1aoxA1 LYS 163 HB3 -0.10 0.03 -0.04 -0.04 1.79 1.64 1aoxA1 LYS 163 HG2 -0.12 0.01 -0.02 -0.04 1.46 1.28 1aoxA1 LYS 163 HG3 -0.72 -0.07 -0.10 -0.04 1.46 0.53 1aoxA1 LYS 163 HD2 0.07 0.12 -0.02 -0.04 1.69 1.83 1aoxA1 LYS 163 HD3 0.30 0.33 -0.04 -0.04 1.68 2.22 1aoxA1 LYS 163 HE2 0.08 -0.21 -0.09 -0.04 2.99 2.73 1aoxA1 LYS 163 HE3 -0.02 -0.06 0.00 -0.04 2.99 2.87 1aoxA1 ASN 164 H -0.15 0.45 -0.25 -0.55 8.53 8.03 1aoxA1 ASN 164 HA -0.06 0.06 0.49 -0.75 4.76 4.49 1aoxA1 ASN 164 HB2 -0.07 0.06 0.15 -0.04 2.88 2.98 1aoxA1 ASN 164 HB3 -0.04 -0.04 -0.01 -0.04 2.79 2.66 1aoxA1 ASN 164 HD21 -0.05 -0.02 -0.03 -0.04 7.03 6.89 1aoxA1 ASN 164 HD22 -0.07 0.03 -0.11 -0.04 7.74 7.54 1aoxA1 PHE 165 H 0.03 0.41 -0.23 -0.55 8.34 7.99 1aoxA1 PHE 165 HA -0.08 -0.01 0.39 -0.75 4.62 4.17 1aoxA1 PHE 165 HB2 -0.13 -0.14 -0.08 -0.04 3.15 2.77 1aoxA1 PHE 165 HB3 -0.18 0.14 0.16 -0.04 3.06 3.14 1aoxA1 PHE 165 HD2 -0.16 0.05 -0.19 -0.04 7.28 6.94 1aoxA1 PHE 165 HE2 -0.29 0.02 -0.23 -0.04 7.38 6.85 1aoxA1 PHE 165 HZ -0.54 0.04 -0.17 -0.04 7.32 6.61 1aoxA1 LEU 166 H -0.03 0.55 -0.21 -0.55 8.37 8.12 1aoxA1 LEU 166 HA -0.34 0.01 0.36 -0.75 4.35 3.63 1aoxA1 LEU 166 HB2 -0.07 0.14 0.14 -0.04 1.64 1.81 1aoxA1 LEU 166 HB3 -0.01 0.01 -0.06 -0.04 1.64 1.53 1aoxA1 LEU 166 HG 0.03 -0.01 -0.03 -0.04 1.64 1.58 1aoxA1 LEU 166 HD13 0.07 -0.01 -0.08 -0.04 0.93 0.87 1aoxA1 LEU 166 HD23 -0.02 0.01 -0.11 -0.04 0.89 0.74 1aoxA1 GLU 167 H -0.08 0.50 -0.19 -0.55 8.60 8.29 1aoxA1 GLU 167 HA -0.06 0.01 0.42 -0.75 4.29 3.91 1aoxA1 GLU 167 HB2 -0.05 0.02 0.07 -0.04 2.09 2.09 1aoxA1 GLU 167 HB3 -0.06 0.10 0.18 -0.04 1.99 2.17 1aoxA1 GLU 167 HG2 -0.06 0.02 -0.22 -0.04 2.34 2.04 1aoxA1 GLU 167 HG3 -0.06 -0.05 -0.18 -0.04 2.34 2.00 1aoxA1 LYS 168 H -0.09 0.54 -0.08 -0.55 8.42 8.23 1aoxA1 LYS 168 HA -0.08 0.03 0.41 -0.75 4.32 3.93 1aoxA1 PHE 169 H -0.18 0.43 -0.38 -0.55 8.34 7.66 1aoxA1 PHE 169 HA -0.30 0.09 0.38 -0.75 4.62 4.03 1aoxA1 PHE 169 HB2 -0.93 -0.03 0.06 -0.04 3.15 2.21 1aoxA1 PHE 169 HB3 -0.52 0.10 0.13 -0.04 3.06 2.73 1aoxA1 PHE 169 HD2 -0.26 0.07 -0.04 -0.04 7.28 7.00 1aoxA1 PHE 169 HE2 -0.17 -0.01 -0.23 -0.04 7.38 6.92 1aoxA1 PHE 169 HZ -0.15 0.02 -0.18 -0.04 7.32 6.97 1aoxA1 VAL 170 H -0.09 0.56 -0.08 -0.55 8.24 8.08 1aoxA1 VAL 170 HA -0.38 0.03 0.44 -0.75 4.13 3.45 1aoxA1 VAL 170 HB -0.07 0.14 0.17 -0.04 2.12 2.31 1aoxA1 VAL 170 HG13 -0.10 -0.03 -0.15 -0.04 0.97 0.65 1aoxA1 VAL 170 HG23 0.04 -0.01 -0.04 -0.04 0.95 0.90 1aoxA1 GLN 171 H -0.14 0.51 -0.21 -0.55 8.47 8.09 1aoxA1 GLN 171 HA -0.11 0.13 0.67 -0.75 4.36 4.29 1aoxA1 GLN 171 HB2 -0.07 -0.05 0.19 -0.04 2.15 2.18 1aoxA1 GLN 171 HB3 -0.08 -0.06 0.07 -0.04 2.02 1.91 1aoxA1 GLN 171 HG2 -0.09 0.19 0.08 -0.04 2.40 2.54 1aoxA1 GLN 171 HG3 -0.07 0.01 -0.04 -0.04 2.39 2.25 1aoxA1 GLN 171 HE21 -0.05 -0.05 -0.06 -0.04 6.97 6.77 1aoxA1 GLN 171 HE22 -0.06 -0.01 -0.17 -0.04 7.69 7.40 1aoxA1 GLY 172 H -0.26 0.37 -0.74 -0.55 8.43 7.25 1aoxA1 GLY 172 HA2 -0.13 0.11 0.82 -0.51 4.01 4.29 1aoxA1 GLY 172 HA3 -0.22 -0.00 0.31 -0.51 4.01 3.59 1aoxA1 LEU 173 H -0.20 0.36 -0.03 -0.55 8.37 7.95 1aoxA1 LEU 173 HA -0.10 0.15 0.90 -0.75 4.35 4.55 1aoxA1 LEU 173 HB2 -0.22 0.11 0.10 -0.04 1.64 1.60 1aoxA1 LEU 173 HB3 -0.11 -0.01 -0.08 -0.04 1.64 1.40 1aoxA1 LEU 173 HG -0.69 0.17 -0.07 -0.04 1.64 1.01 1aoxA1 LEU 173 HD13 -0.61 -0.03 -0.12 -0.04 0.93 0.14 1aoxA1 LEU 173 HD23 -0.36 0.01 -0.07 -0.04 0.89 0.43 1aoxA1 ASP 174 H 0.20 0.19 0.10 -0.55 8.40 8.34 1aoxA1 ASP 174 HA 0.03 0.07 0.62 -0.75 4.63 4.59 1aoxA1 ASP 174 HB2 0.09 0.02 0.13 -0.04 2.71 2.90 1aoxA1 ASP 174 HB3 0.04 0.01 0.27 -0.04 2.70 2.98 1aoxA1 ILE 175 H -0.01 0.23 0.19 -0.55 8.25 8.10 1aoxA1 ILE 175 HA -0.00 0.35 0.72 -0.75 4.18 4.50 1aoxA1 ILE 175 HB -0.03 -0.20 0.10 -0.04 1.89 1.72 1aoxA1 ILE 175 HG12 -0.06 0.17 -0.12 -0.04 1.49 1.43 1aoxA1 ILE 175 HG13 -0.07 -0.09 -0.01 -0.04 1.21 1.00 1aoxA1 ILE 175 HG23 -0.02 0.02 -0.31 -0.04 0.93 0.58 1aoxA1 ILE 175 HD13 -0.05 0.03 -0.15 -0.04 0.88 0.67 1aoxA1 GLY 176 H 0.01 0.62 0.24 -0.55 8.43 8.75 1aoxA1 GLY 176 HA2 0.00 0.16 0.42 -0.51 4.01 4.09 1aoxA1 GLY 176 HA3 0.00 0.06 0.56 -0.51 4.01 4.12 1aoxA1 PRO 177 HA 0.02 0.16 0.32 -0.51 4.44 4.43 1aoxA1 PRO 177 HB2 0.01 0.05 0.04 -0.04 2.28 2.33 1aoxA1 PRO 177 HB3 0.01 0.06 0.12 -0.04 2.02 2.17 1aoxA1 PRO 177 HG2 0.00 0.01 0.04 -0.04 2.03 2.04 1aoxA1 PRO 177 HG3 0.00 0.02 0.09 -0.04 2.03 2.10 1aoxA1 PRO 177 HD2 0.00 0.11 0.30 -0.04 3.68 4.05 1aoxA1 PRO 177 HD3 0.01 0.12 0.27 -0.04 3.65 4.01 1aoxA1 THR 178 H 0.01 -0.05 -0.52 -0.55 8.28 7.17 1aoxA1 THR 178 HA 0.01 0.21 0.77 -0.75 4.39 4.62 1aoxA1 THR 178 HB 0.00 0.02 0.05 -0.04 4.32 4.35 1aoxA1 THR 178 HG23 0.00 -0.02 -0.08 -0.04 1.22 1.08 1aoxA1 LYS 179 H 0.01 0.16 -0.28 -0.55 8.42 7.76 1aoxA1 LYS 179 HA 0.00 0.30 0.92 -0.75 4.32 4.79 1aoxA1 LYS 179 HB2 0.01 -0.02 0.09 -0.04 1.87 1.91 1aoxA1 LYS 179 HB3 0.00 0.05 0.22 -0.04 1.79 2.02 1aoxA1 LYS 179 HG2 -0.01 -0.01 -0.06 -0.04 1.46 1.33 1aoxA1 LYS 179 HG3 -0.00 -0.10 -0.36 -0.04 1.46 0.96 1aoxA1 LYS 179 HD2 -0.00 -0.09 -0.21 -0.04 1.69 1.35 1aoxA1 LYS 179 HD3 -0.00 0.03 -0.34 -0.04 1.68 1.32 1aoxA1 LYS 179 HE2 -0.01 -0.03 -0.07 -0.04 2.99 2.85 1aoxA1 LYS 179 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1aoxA1 THR 180 H 0.02 0.49 0.40 -0.55 8.28 8.64 1aoxA1 THR 180 HA 0.05 0.23 1.08 -0.75 4.39 5.00 1aoxA1 THR 180 HB 0.02 -0.07 -0.05 -0.04 4.32 4.18 1aoxA1 THR 180 HG23 0.03 -0.01 -0.14 -0.04 1.22 1.06 1aoxA1 GLN 181 H 0.07 0.64 0.44 -0.55 8.47 9.07 1aoxA1 GLN 181 HA 0.05 0.11 0.96 -0.75 4.36 4.74 1aoxA1 GLN 181 HB2 0.08 -0.06 0.13 -0.04 2.15 2.26 1aoxA1 GLN 181 HB3 0.08 0.07 0.10 -0.04 2.02 2.22 1aoxA1 GLN 181 HG2 0.04 -0.03 -0.12 -0.04 2.40 2.25 1aoxA1 GLN 181 HG3 0.04 0.05 -0.28 -0.04 2.39 2.17 1aoxA1 GLN 181 HE21 0.05 0.31 -0.01 -0.04 6.97 7.28 1aoxA1 GLN 181 HE22 0.07 -0.14 -0.05 -0.04 7.69 7.53 1aoxA1 VAL 182 H 0.11 0.29 0.19 -0.55 8.24 8.28 1aoxA1 VAL 182 HA 0.15 0.40 1.06 -0.75 4.13 4.99 1aoxA1 VAL 182 HB 0.19 -0.06 0.00 -0.04 2.12 2.20 1aoxA1 VAL 182 HG13 0.26 -0.02 -0.17 -0.04 0.97 0.99 1aoxA1 VAL 182 HG23 0.03 -0.00 -0.27 -0.04 0.95 0.66 1aoxA1 GLY 183 H 0.14 0.67 0.43 -0.55 8.43 9.12 1aoxA1 GLY 183 HA2 0.35 0.20 0.58 -0.51 4.01 4.63 1aoxA1 GLY 183 HA3 0.08 -0.04 0.27 -0.51 4.01 3.81 1aoxA1 LEU 184 H -0.51 0.49 0.29 -0.55 8.37 8.09 1aoxA1 LEU 184 HA -0.19 0.26 1.16 -0.75 4.35 4.82 1aoxA1 LEU 184 HB2 -0.79 0.05 -0.07 -0.04 1.64 0.79 1aoxA1 LEU 184 HB3 -1.29 -0.11 0.16 -0.04 1.64 0.36 1aoxA1 LEU 184 HG -0.16 -0.06 -0.29 -0.04 1.64 1.09 1aoxA1 LEU 184 HD13 -0.03 0.05 0.01 -0.04 0.93 0.92 1aoxA1 LEU 184 HD23 -0.07 -0.00 -0.07 -0.04 0.89 0.71 1aoxA1 ILE 185 H -0.05 0.91 0.42 -0.55 8.25 8.97 1aoxA1 ILE 185 HA -0.05 0.15 1.04 -0.75 4.18 4.56 1aoxA1 ILE 185 HB 0.02 0.02 0.12 -0.04 1.89 2.01 1aoxA1 ILE 185 HG12 0.02 -0.01 -0.08 -0.04 1.49 1.38 1aoxA1 ILE 185 HG13 -0.01 -0.01 -0.33 -0.04 1.21 0.82 1aoxA1 ILE 185 HG23 0.01 -0.02 -0.20 -0.04 0.93 0.68 1aoxA1 ILE 185 HD13 0.14 -0.00 -0.11 -0.04 0.88 0.87 1aoxA1 GLN 186 H -0.01 0.72 0.38 -0.55 8.47 9.01 1aoxA1 GLN 186 HA 0.12 0.32 1.03 -0.75 4.36 5.08 1aoxA1 GLN 186 HB2 -0.01 0.03 0.15 -0.04 2.15 2.28 1aoxA1 GLN 186 HB3 0.01 -0.06 0.11 -0.04 2.02 2.04 1aoxA1 GLN 186 HG2 0.21 0.06 0.01 -0.04 2.40 2.64 1aoxA1 GLN 186 HG3 0.07 -0.08 -0.24 -0.04 2.39 2.10 1aoxA1 GLN 186 HE21 -0.04 0.47 0.13 -0.04 6.97 7.49 1aoxA1 GLN 186 HE22 -0.08 -0.15 0.08 -0.04 7.69 7.50 1aoxA1 TYR 187 H -0.03 0.52 0.24 -0.55 8.29 8.47 1aoxA1 TYR 187 HA -0.05 0.33 0.68 -0.75 4.56 4.77 1aoxA1 TYR 187 HB2 -0.03 0.01 -0.25 -0.04 3.06 2.75 1aoxA1 TYR 187 HB3 -0.03 0.01 -0.45 -0.04 2.98 2.47 1aoxA1 TYR 187 HD2 -0.00 0.09 -0.49 -0.04 7.15 6.71 1aoxA1 TYR 187 HE2 -0.01 -0.01 -0.37 -0.04 6.85 6.42 1aoxA1 ALA 188 H 0.11 0.36 -0.18 -0.55 8.40 8.15 1aoxA1 ALA 188 HA -0.14 -0.00 0.55 -0.75 4.34 3.99 1aoxA1 ALA 188 HB3 -0.07 0.01 -0.07 -0.04 1.41 1.24 1aoxA1 ASN 189 H 0.02 0.21 0.19 -0.55 8.53 8.40 1aoxA1 ASN 189 HA 0.03 -0.03 0.35 -0.75 4.76 4.36 1aoxA1 ASN 189 HB2 0.03 0.08 0.14 -0.04 2.88 3.09 1aoxA1 ASN 189 HB3 0.01 0.09 0.04 -0.04 2.79 2.89 1aoxA1 ASN 189 HD21 -0.04 -0.04 0.06 -0.04 7.03 6.97 1aoxA1 ASN 189 HD22 -0.02 0.12 0.04 -0.04 7.74 7.85 1aoxA1 ASN 190 H 0.03 0.10 -0.05 -0.55 8.53 8.06 1aoxA1 ASN 190 HA 0.01 0.18 0.70 -0.75 4.76 4.90 1aoxA1 ASN 190 HB2 -0.05 -0.05 -0.03 -0.04 2.88 2.70 1aoxA1 ASN 190 HB3 -0.07 0.22 0.04 -0.04 2.79 2.93 1aoxA1 ASN 190 HD21 -0.00 0.02 -0.10 -0.04 7.03 6.91 1aoxA1 ASN 190 HD22 -0.01 -0.03 -0.10 -0.04 7.74 7.56 1aoxA1 PRO 191 HA 0.01 0.08 0.53 -0.51 4.44 4.56 1aoxA1 PRO 191 HB2 -0.46 0.04 -0.07 -0.04 2.28 1.75 1aoxA1 PRO 191 HB3 -0.13 0.03 0.02 -0.04 2.02 1.90 1aoxA1 PRO 191 HG2 -0.04 0.11 -0.04 -0.04 2.03 2.02 1aoxA1 PRO 191 HG3 -0.02 -0.05 -0.25 -0.04 2.03 1.66 1aoxA1 PRO 191 HD2 -0.10 0.15 0.17 -0.04 3.68 3.85 1aoxA1 PRO 191 HD3 -0.01 0.09 0.12 -0.04 3.65 3.80 1aoxA1 ARG 192 H -0.08 0.48 0.24 -0.55 8.46 8.55 1aoxA1 ARG 192 HA -0.20 0.12 0.81 -0.75 4.34 4.31 1aoxA1 ARG 192 HB2 -0.19 -0.01 -0.24 -0.04 1.90 1.41 1aoxA1 ARG 192 HB3 -0.12 -0.03 0.13 -0.04 1.80 1.74 1aoxA1 ARG 192 HG2 -0.14 0.07 -0.21 -0.04 1.67 1.35 1aoxA1 ARG 192 HG3 -0.22 0.02 0.01 -0.04 1.67 1.44 1aoxA1 ARG 192 HD2 -0.35 0.03 -0.04 -0.04 3.22 2.82 1aoxA1 ARG 192 HD3 -0.53 -0.04 -0.06 -0.04 3.22 2.55 1aoxA1 VAL 193 H -0.17 0.16 0.08 -0.55 8.24 7.75 1aoxA1 VAL 193 HA -0.06 0.06 0.71 -0.75 4.13 4.09 1aoxA1 VAL 193 HB -0.05 0.01 0.11 -0.04 2.12 2.15 1aoxA1 VAL 193 HG13 0.03 0.03 -0.24 -0.04 0.97 0.74 1aoxA1 VAL 193 HG23 -0.00 -0.00 -0.04 -0.04 0.95 0.86 1aoxA1 VAL 194 H -0.10 0.64 0.49 -0.55 8.24 8.73 1aoxA1 VAL 194 HA 0.01 0.10 0.76 -0.75 4.13 4.24 1aoxA1 VAL 194 HB -0.27 -0.01 0.16 -0.04 2.12 1.95 1aoxA1 VAL 194 HG13 0.13 -0.01 -0.10 -0.04 0.97 0.96 1aoxA1 VAL 194 HG23 -0.02 -0.01 -0.04 -0.04 0.95 0.84 1aoxA1 PHE 195 H -0.26 0.35 0.37 -0.55 8.34 8.25 1aoxA1 PHE 195 HA 0.04 0.12 0.50 -0.75 4.62 4.53 1aoxA1 PHE 195 HB2 0.12 0.01 0.19 -0.04 3.15 3.44 1aoxA1 PHE 195 HB3 0.24 0.12 0.05 -0.04 3.06 3.42 1aoxA1 PHE 195 HD2 0.16 0.13 -0.19 -0.04 7.28 7.34 1aoxA1 PHE 195 HE2 0.06 0.08 -0.31 -0.04 7.38 7.17 1aoxA1 PHE 195 HZ 0.05 0.00 -0.15 -0.04 7.32 7.17 1aoxA1 ASN 196 H 0.17 0.10 0.20 -0.55 8.53 8.45 1aoxA1 ASN 196 HA 0.11 0.17 0.96 -0.75 4.76 5.24 1aoxA1 ASN 196 HB2 0.05 -0.10 0.17 -0.04 2.88 2.96 1aoxA1 ASN 196 HB3 0.06 0.26 0.27 -0.04 2.79 3.33 1aoxA1 ASN 196 HD21 0.04 0.00 -0.02 -0.04 7.03 7.00 1aoxA1 ASN 196 HD22 0.03 0.02 0.04 -0.04 7.74 7.79 1aoxA1 LEU 197 H 0.07 0.24 0.16 -0.55 8.37 8.29 1aoxA1 LEU 197 HA 0.13 0.06 0.04 -0.75 4.35 3.82 1aoxA1 LEU 197 HB2 0.06 0.17 -0.05 -0.04 1.64 1.78 1aoxA1 LEU 197 HB3 0.07 0.06 -0.15 -0.04 1.64 1.59 1aoxA1 LEU 197 HG 0.02 -0.06 -0.07 -0.04 1.64 1.49 1aoxA1 LEU 197 HD13 0.08 0.01 -0.20 -0.04 0.93 0.78 1aoxA1 LEU 197 HD23 0.11 -0.03 -0.31 -0.04 0.89 0.62 1aoxA1 ASN 198 H 0.05 0.27 -0.18 -0.55 8.53 8.12 1aoxA1 ASN 198 HA 0.01 0.10 0.37 -0.75 4.76 4.48 1aoxA1 ASN 198 HB2 0.01 -0.10 -0.01 -0.04 2.88 2.74 1aoxA1 ASN 198 HB3 -0.02 -0.02 -0.27 -0.04 2.79 2.44 1aoxA1 ASN 198 HD21 0.01 0.06 -0.20 -0.04 7.03 6.86 1aoxA1 ASN 198 HD22 0.01 -0.04 -0.08 -0.04 7.74 7.58 1aoxA1 THR 199 H -0.02 -0.03 -0.10 -0.55 8.28 7.57 1aoxA1 THR 199 HA -0.22 -0.01 0.39 -0.75 4.39 3.79 1aoxA1 THR 199 HB -0.25 0.09 0.13 -0.04 4.32 4.25 1aoxA1 THR 199 HG23 -0.71 0.00 0.01 -0.04 1.22 0.48 1aoxA1 TYR 200 H -0.07 0.29 -0.12 -0.55 8.29 7.84 1aoxA1 TYR 200 HA -0.08 0.13 1.00 -0.75 4.56 4.85 1aoxA1 TYR 200 HB2 -0.27 0.06 0.04 -0.04 3.06 2.85 1aoxA1 TYR 200 HB3 -0.15 -0.13 -0.04 -0.04 2.98 2.61 1aoxA1 TYR 200 HD2 -0.48 0.00 -0.04 -0.04 7.15 6.59 1aoxA1 TYR 200 HE2 -0.19 -0.01 -0.01 -0.04 6.85 6.60 1aoxA1 LYS 201 H 0.04 0.10 0.14 -0.55 8.42 8.16 1aoxA1 LYS 201 HA 0.02 0.28 0.89 -0.75 4.32 4.75 1aoxA1 LYS 201 HB2 0.00 -0.04 0.25 -0.04 1.87 2.05 1aoxA1 LYS 201 HB3 0.00 0.15 0.01 -0.04 1.79 1.92 1aoxA1 LYS 201 HG2 0.01 -0.09 0.03 -0.04 1.46 1.37 1aoxA1 LYS 201 HG3 0.00 -0.03 0.03 -0.04 1.46 1.42 1aoxA1 LYS 201 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.65 1aoxA1 LYS 201 HD3 -0.01 0.12 -0.02 -0.04 1.68 1.73 1aoxA1 LYS 201 HE2 -0.00 -0.06 0.02 -0.04 2.99 2.91 1aoxA1 LYS 201 HE3 -0.02 0.02 0.01 -0.04 2.99 2.96 1aoxA1 THR 202 H 0.03 0.16 -0.10 -0.55 8.28 7.82 1aoxA1 THR 202 HA -0.01 0.30 0.89 -0.75 4.39 4.82 1aoxA1 THR 202 HB -0.01 -0.30 0.06 -0.04 4.32 4.03 1aoxA1 THR 202 HG23 -0.02 0.00 0.08 -0.04 1.22 1.25 1aoxA1 LYS 203 H -0.03 0.31 0.13 -0.55 8.42 8.27 1aoxA1 LYS 203 HA -0.08 0.12 0.38 -0.75 4.32 4.00 1aoxA1 LYS 203 HB2 -0.05 0.12 0.18 -0.04 1.87 2.07 1aoxA1 LYS 203 HB3 -0.04 -0.04 0.18 -0.04 1.79 1.84 1aoxA1 LYS 203 HG2 -0.07 -0.09 -0.27 -0.04 1.46 0.99 1aoxA1 LYS 203 HG3 -0.08 0.13 -0.05 -0.04 1.46 1.43 1aoxA1 LYS 203 HD2 -0.04 -0.07 -0.01 -0.04 1.69 1.52 1aoxA1 LYS 203 HD3 -0.06 0.05 0.03 -0.04 1.68 1.66 1aoxA1 LYS 203 HE2 -0.03 -0.08 0.11 -0.04 2.99 2.95 1aoxA1 LYS 203 HE3 -0.03 -0.00 0.05 -0.04 2.99 2.96 1aoxA1 GLU 204 H -0.05 0.11 -0.13 -0.55 8.60 7.98 1aoxA1 GLU 204 HA -0.06 0.13 0.43 -0.75 4.29 4.03 1aoxA1 GLU 205 H -0.06 0.12 -0.20 -0.55 8.60 7.91 1aoxA1 GLU 205 HA -0.11 0.12 0.54 -0.75 4.29 4.09 1aoxA1 GLU 205 HB2 0.02 0.05 0.11 -0.04 2.09 2.23 1aoxA1 GLU 205 HB3 -0.00 0.00 0.07 -0.04 1.99 2.02 1aoxA1 GLU 205 HG2 0.01 -0.08 0.11 -0.04 2.34 2.33 1aoxA1 GLU 205 HG3 0.05 0.08 -0.09 -0.04 2.34 2.34 1aoxA1 MET 206 H -0.20 0.37 -0.28 -0.55 8.47 7.81 1aoxA1 MET 206 HA -0.98 0.09 0.60 -0.75 4.52 3.48 1aoxA1 MET 206 HB2 -0.22 0.04 0.01 -0.04 2.15 1.94 1aoxA1 MET 206 HB3 -0.18 0.09 0.09 -0.04 2.03 1.99 1aoxA1 MET 206 HG2 -0.19 -0.06 -0.14 -0.04 2.63 2.20 1aoxA1 MET 206 HG3 -0.66 -0.01 0.02 -0.04 2.56 1.87 1aoxA1 MET 206 HE3 -0.04 -0.01 0.03 -0.04 2.10 2.03 1aoxA1 ILE 207 H -0.16 0.54 -0.05 -0.55 8.25 8.03 1aoxA1 ILE 207 HA -0.09 0.03 0.38 -0.75 4.18 3.74 1aoxA1 ILE 207 HB -0.09 0.12 0.18 -0.04 1.89 2.06 1aoxA1 ILE 207 HG12 -0.08 -0.01 0.07 -0.04 1.49 1.44 1aoxA1 ILE 207 HG13 -0.09 0.08 0.06 -0.04 1.21 1.21 1aoxA1 ILE 207 HG23 -0.06 -0.02 -0.11 -0.04 0.93 0.70 1aoxA1 ILE 207 HD13 -0.07 -0.02 -0.04 -0.04 0.88 0.70 1aoxA1 VAL 208 H -0.17 0.22 -0.44 -0.55 8.24 7.31 1aoxA1 VAL 208 HA -0.06 0.06 0.42 -0.75 4.13 3.80 1aoxA1 VAL 208 HB -0.12 0.08 0.08 -0.04 2.12 2.12 1aoxA1 VAL 208 HG13 -0.03 -0.01 -0.08 -0.04 0.97 0.81 1aoxA1 VAL 208 HG23 -0.06 0.08 0.04 -0.04 0.95 0.97 1aoxA1 ALA 209 H -0.36 0.29 -0.33 -0.55 8.40 7.45 1aoxA1 ALA 209 HA -0.06 0.02 0.34 -0.75 4.34 3.89 1aoxA1 ALA 209 HB3 -0.58 0.06 0.13 -0.04 1.41 0.98 1aoxA1 THR 210 H -0.05 0.62 -0.15 -0.55 8.28 8.16 1aoxA1 THR 210 HA 0.17 -0.00 0.26 -0.75 4.39 4.07 1aoxA1 THR 210 HB 0.07 -0.08 0.01 -0.04 4.32 4.28 1aoxA1 THR 210 HG23 0.21 0.08 -0.06 -0.04 1.22 1.41 1aoxA1 SER 211 H -0.01 0.41 -0.39 -0.55 8.46 7.92 1aoxA1 SER 211 HA 0.01 -0.04 0.35 -0.75 4.49 4.05 1aoxA1 SER 211 HB2 -0.00 -0.11 0.09 -0.04 3.95 3.89 1aoxA1 SER 211 HB3 -0.02 0.09 0.13 -0.04 3.93 4.09 1aoxA1 GLN 212 H 0.06 0.44 -0.49 -0.55 8.47 7.93 1aoxA1 GLN 212 HA 0.07 0.10 0.76 -0.75 4.36 4.54 1aoxA1 GLN 212 HB2 0.06 0.16 0.10 -0.04 2.15 2.44 1aoxA1 GLN 212 HB3 0.07 -0.10 0.11 -0.04 2.02 2.06 1aoxA1 GLN 212 HG2 0.04 -0.06 0.00 -0.04 2.40 2.34 1aoxA1 GLN 212 HG3 0.03 -0.01 -0.13 -0.04 2.39 2.24 1aoxA1 GLN 212 HE21 0.02 -0.04 -0.04 -0.04 6.97 6.87 1aoxA1 GLN 212 HE22 0.02 -0.03 -0.04 -0.04 7.69 7.60 1aoxA1 THR 213 H 0.15 0.41 -0.25 -0.55 8.28 8.04 1aoxA1 THR 213 HA 0.16 0.02 0.42 -0.75 4.39 4.24 1aoxA1 THR 213 HB 0.20 0.03 0.09 -0.04 4.32 4.60 1aoxA1 THR 213 HG23 0.38 0.07 -0.04 -0.04 1.22 1.60 1aoxA1 SER 214 H 0.09 0.13 0.18 -0.55 8.46 8.31 1aoxA1 SER 214 HA -0.06 0.18 0.93 -0.75 4.49 4.79 1aoxA1 SER 214 HB2 -0.03 -0.02 0.01 -0.04 3.95 3.88 1aoxA1 SER 214 HB3 -0.13 0.02 -0.12 -0.04 3.93 3.66 1aoxA1 GLN 215 H -0.67 0.18 0.12 -0.55 8.47 7.55 1aoxA1 GLN 215 HA -1.32 0.09 0.74 -0.75 4.36 3.12 1aoxA1 GLN 215 HB2 -1.67 -0.04 0.08 -0.04 2.15 0.48 1aoxA1 GLN 215 HB3 -0.54 0.01 0.19 -0.04 2.02 1.64 1aoxA1 GLN 215 HG2 -0.36 -0.04 -0.17 -0.04 2.40 1.79 1aoxA1 GLN 215 HG3 -0.68 -0.00 0.06 -0.04 2.39 1.73 1aoxA1 GLN 215 HE21 0.08 0.33 -0.02 -0.04 6.97 7.32 1aoxA1 GLN 215 HE22 -0.06 0.17 -0.30 -0.04 7.69 7.45 1aoxA1 TYR 216 H -0.25 0.17 0.17 -0.55 8.29 7.83 1aoxA1 TYR 216 HA -0.19 0.12 0.57 -0.75 4.56 4.31 1aoxA1 TYR 216 HB2 -0.17 0.02 0.05 -0.04 3.06 2.93 1aoxA1 TYR 216 HB3 -0.16 0.02 0.03 -0.04 2.98 2.83 1aoxA1 TYR 216 HD2 -0.10 0.03 -0.07 -0.04 7.15 6.97 1aoxA1 TYR 216 HE2 -0.06 -0.03 -0.02 -0.04 6.85 6.71 1aoxA1 GLY 217 H -0.21 0.16 -0.04 -0.55 8.43 7.79 1aoxA1 GLY 217 HA2 -0.14 0.08 0.29 -0.51 4.01 3.72 1aoxA1 GLY 217 HA3 -0.18 0.11 0.55 -0.51 4.01 3.99 1aoxA1 GLY 218 H -0.10 0.13 0.16 -0.55 8.43 8.08 1aoxA1 GLY 218 HA2 -0.05 0.08 0.42 -0.51 4.01 3.96 1aoxA1 GLY 218 HA3 -0.03 0.04 0.65 -0.51 4.01 4.16 1aoxA1 ASP 219 H -0.06 0.17 0.19 -0.55 8.40 8.16 1aoxA1 ASP 219 HA -0.07 0.16 0.88 -0.75 4.63 4.84 1aoxA1 ASP 219 HB2 -0.07 0.06 0.12 -0.04 2.71 2.78 1aoxA1 ASP 219 HB3 -0.06 0.03 0.06 -0.04 2.70 2.69 1aoxA1 LEU 220 H -0.06 -0.00 0.01 -0.55 8.37 7.76 1aoxA1 LEU 220 HA -0.36 0.27 0.85 -0.75 4.35 4.35 1aoxA1 LEU 220 HB2 -0.04 -0.03 -0.05 -0.04 1.64 1.48 1aoxA1 LEU 220 HB3 -0.14 -0.01 -0.02 -0.04 1.64 1.43 1aoxA1 LEU 220 HG -0.13 -0.11 -0.13 -0.04 1.64 1.22 1aoxA1 LEU 220 HD13 -0.06 0.03 -0.00 -0.04 0.93 0.85 1aoxA1 LEU 220 HD23 -0.45 0.07 -0.05 -0.04 0.89 0.42 1aoxA1 THR 221 H 0.67 0.22 -0.05 -0.55 8.28 8.57 1aoxA1 THR 221 HA 0.14 0.19 0.74 -0.75 4.39 4.70 1aoxA1 THR 221 HB 0.18 0.11 0.06 -0.04 4.32 4.63 1aoxA1 THR 221 HG23 0.13 -0.01 -0.12 -0.04 1.22 1.18 1aoxA1 ASN 222 H 0.23 0.84 -0.14 -0.55 8.53 8.91 1aoxA1 ASN 222 HA 0.16 -0.10 0.75 -0.75 4.76 4.82 1aoxA1 ASN 222 HB2 0.13 0.30 0.06 -0.04 2.88 3.32 1aoxA1 ASN 222 HB3 0.09 -0.10 0.10 -0.04 2.79 2.85 1aoxA1 ASN 222 HD21 0.04 -0.03 0.01 -0.04 7.03 7.01 1aoxA1 ASN 222 HD22 0.06 0.58 0.17 -0.04 7.74 8.51 1aoxA1 THR 223 H 0.09 0.33 -0.27 -0.55 8.28 7.88 1aoxA1 THR 223 HA -0.69 0.14 0.25 -0.75 4.39 3.33 1aoxA1 THR 223 HB -0.50 -0.08 0.05 -0.04 4.32 3.75 1aoxA1 THR 223 HG23 -0.43 0.05 -0.17 -0.04 1.22 0.62 1aoxA1 PHE 224 H -0.11 0.04 -0.13 -0.55 8.34 7.59 1aoxA1 PHE 224 HA -0.03 0.15 0.40 -0.75 4.62 4.39 1aoxA1 PHE 224 HB2 0.01 0.02 -0.01 -0.04 3.15 3.14 1aoxA1 PHE 224 HB3 0.01 0.11 -0.04 -0.04 3.06 3.09 1aoxA1 PHE 224 HD2 0.01 -0.04 -0.19 -0.04 7.28 7.02 1aoxA1 PHE 224 HE2 0.01 0.06 -0.04 -0.04 7.38 7.37 1aoxA1 PHE 224 HZ 0.02 0.14 -0.05 -0.04 7.32 7.38 1aoxA1 GLY 225 H 0.05 0.04 -0.44 -0.55 8.43 7.54 1aoxA1 GLY 225 HA2 0.09 0.11 0.37 -0.51 4.01 4.06 1aoxA1 GLY 225 HA3 0.06 0.09 0.22 -0.51 4.01 3.87 1aoxA1 ALA 226 H -0.18 0.32 -0.31 -0.55 8.40 7.69 1aoxA1 ALA 226 HA -0.04 0.05 0.41 -0.75 4.34 4.00 1aoxA1 ALA 226 HB3 -0.53 0.03 -0.07 -0.04 1.41 0.80 1aoxA1 ILE 227 H -0.18 0.52 -0.08 -0.55 8.25 7.97 1aoxA1 ILE 227 HA -0.01 0.06 0.38 -0.75 4.18 3.87 1aoxA1 ILE 227 HB -0.02 -0.03 0.08 -0.04 1.89 1.87 1aoxA1 ILE 227 HG12 -0.08 0.03 -0.07 -0.04 1.49 1.33 1aoxA1 ILE 227 HG13 -0.27 0.08 -0.03 -0.04 1.21 0.94 1aoxA1 ILE 227 HG23 0.07 0.02 -0.17 -0.04 0.93 0.81 1aoxA1 ILE 227 HD13 -0.24 -0.02 -0.15 -0.04 0.88 0.43 1aoxA1 GLN 228 H 0.06 0.58 -0.20 -0.55 8.47 8.36 1aoxA1 GLN 228 HA 0.06 0.04 0.31 -0.75 4.36 4.02 1aoxA1 GLN 228 HB2 0.09 0.05 0.12 -0.04 2.15 2.37 1aoxA1 GLN 228 HB3 0.10 0.07 0.10 -0.04 2.02 2.25 1aoxA1 GLN 228 HG2 0.06 -0.03 -0.04 -0.04 2.40 2.35 1aoxA1 GLN 228 HG3 0.04 -0.00 -0.12 -0.04 2.39 2.27 1aoxA1 GLN 228 HE21 0.02 0.01 -0.06 -0.04 6.97 6.89 1aoxA1 GLN 228 HE22 0.03 -0.02 -0.04 -0.04 7.69 7.62 1aoxA1 TYR 229 H 0.19 0.44 -0.29 -0.55 8.29 8.07 1aoxA1 TYR 229 HA 0.20 0.04 0.44 -0.75 4.56 4.48 1aoxA1 TYR 229 HB2 0.07 0.05 0.10 -0.04 3.06 3.23 1aoxA1 TYR 229 HB3 0.03 0.07 0.06 -0.04 2.98 3.11 1aoxA1 TYR 229 HD2 0.06 0.02 -0.19 -0.04 7.15 7.00 1aoxA1 TYR 229 HE2 -0.23 0.01 -0.09 -0.04 6.85 6.51 1aoxA1 ALA 230 H 0.16 0.53 -0.18 -0.55 8.40 8.36 1aoxA1 ALA 230 HA 0.05 -0.06 0.42 -0.75 4.34 4.01 1aoxA1 ALA 230 HB3 0.05 0.04 0.03 -0.04 1.41 1.49 1aoxA1 ARG 231 H 0.09 0.61 -0.17 -0.55 8.46 8.43 1aoxA1 ARG 231 HA 0.26 0.05 0.26 -0.75 4.34 4.16 1aoxA1 ARG 231 HB2 0.10 -0.02 0.00 -0.04 1.90 1.94 1aoxA1 ARG 231 HB3 0.05 0.04 0.12 -0.04 1.80 1.96 1aoxA1 ARG 231 HG2 -0.00 0.04 -0.42 -0.04 1.67 1.25 1aoxA1 ARG 231 HG3 0.04 0.02 -0.12 -0.04 1.67 1.57 1aoxA1 ARG 231 HD2 0.03 0.05 -0.33 -0.04 3.22 2.92 1aoxA1 ARG 231 HD3 0.04 -0.02 -0.11 -0.04 3.22 3.09 1aoxA1 LYS 232 H -0.09 0.50 -0.16 -0.55 8.42 8.12 1aoxA1 LYS 232 HA -0.21 0.07 0.41 -0.75 4.32 3.83 1aoxA1 LYS 232 HB2 -0.33 0.11 0.19 -0.04 1.87 1.80 1aoxA1 LYS 232 HB3 -1.16 -0.05 -0.04 -0.04 1.79 0.50 1aoxA1 LYS 232 HG2 -0.20 -0.00 0.02 -0.04 1.46 1.23 1aoxA1 LYS 232 HG3 -0.13 0.03 0.03 -0.04 1.46 1.34 1aoxA1 LYS 232 HD2 -0.50 -0.00 -0.02 -0.04 1.69 1.13 1aoxA1 LYS 232 HD3 -0.16 -0.02 -0.01 -0.04 1.68 1.44 1aoxA1 LYS 232 HE2 -0.02 0.02 -0.07 -0.04 2.99 2.88 1aoxA1 LYS 232 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 1aoxA1 TYR 233 H -0.20 0.47 -0.09 -0.55 8.29 7.92 1aoxA1 TYR 233 HA -0.11 0.24 1.20 -0.75 4.56 5.14 1aoxA1 TYR 233 HB2 -0.68 0.04 -0.01 -0.04 3.06 2.37 1aoxA1 TYR 233 HB3 -0.20 -0.06 0.00 -0.04 2.98 2.69 1aoxA1 TYR 233 HD2 -0.68 0.08 0.02 -0.04 7.15 6.53 1aoxA1 TYR 233 HE2 -0.06 -0.02 -0.03 -0.04 6.85 6.70 1aoxA1 ALA 234 H -0.09 0.39 0.16 -0.55 8.40 8.33 1aoxA1 ALA 234 HA -0.03 0.04 0.45 -0.75 4.34 4.05 1aoxA1 ALA 234 HB3 -0.21 0.03 0.09 -0.04 1.41 1.28 1aoxA1 TYR 235 H 0.06 0.24 -0.30 -0.55 8.29 7.75 1aoxA1 TYR 235 HA 0.04 0.15 0.72 -0.75 4.56 4.72 1aoxA1 TYR 235 HB2 0.00 0.10 -0.05 -0.04 3.06 3.08 1aoxA1 TYR 235 HB3 0.02 -0.03 0.07 -0.04 2.98 3.00 1aoxA1 TYR 235 HD2 0.03 0.07 -0.06 -0.04 7.15 7.14 1aoxA1 TYR 235 HE2 0.05 0.04 -0.19 -0.04 6.85 6.71 1aoxA1 SER 236 H 0.06 0.26 -0.36 -0.55 8.46 7.88 1aoxA1 SER 236 HA 0.06 0.16 0.45 -0.75 4.49 4.40 1aoxA1 SER 236 HB2 0.04 -0.06 0.13 -0.04 3.95 4.02 1aoxA1 SER 236 HB3 0.03 0.15 0.11 -0.04 3.93 4.18 1aoxA1 ALA 237 H 0.04 0.16 0.16 -0.55 8.40 8.21 1aoxA1 ALA 237 HA 0.04 0.44 0.37 -0.75 4.34 4.43 1aoxA1 ALA 237 HB3 0.02 0.01 0.11 -0.04 1.41 1.51 1aoxA1 ALA 238 H 0.03 0.05 -0.20 -0.55 8.40 7.74 1aoxA1 ALA 238 HA 0.02 0.10 0.31 -0.75 4.34 4.02 1aoxA1 ALA 238 HB3 0.03 0.00 0.03 -0.04 1.41 1.43 1aoxA1 SER 239 H 0.04 0.25 -0.39 -0.55 8.46 7.82 1aoxA1 SER 239 HA 0.03 0.12 0.78 -0.75 4.49 4.66 1aoxA1 SER 239 HB2 0.03 -0.15 0.19 -0.04 3.95 3.98 1aoxA1 SER 239 HB3 0.04 -0.04 0.03 -0.04 3.93 3.92 1aoxA1 GLY 240 H 0.04 0.38 -0.42 -0.55 8.43 7.88 1aoxA1 GLY 240 HA2 0.03 0.09 0.20 -0.51 4.01 3.82 1aoxA1 GLY 240 HA3 0.04 0.01 0.71 -0.51 4.01 4.26 1aoxA1 GLY 241 H 0.06 0.43 -0.30 -0.55 8.43 8.08 1aoxA1 GLY 241 HA2 0.11 -0.02 0.40 -0.51 4.01 3.99 1aoxA1 GLY 241 HA3 0.11 0.39 0.07 -0.51 4.01 4.08 1aoxA1 ARG 242 H 0.07 0.04 0.07 -0.55 8.46 8.09 1aoxA1 ARG 242 HA 0.04 0.30 1.37 -0.75 4.34 5.29 1aoxA1 ARG 242 HB2 0.03 0.12 -0.08 -0.04 1.90 1.92 1aoxA1 ARG 242 HB3 0.03 -0.00 -0.05 -0.04 1.80 1.74 1aoxA1 ARG 242 HG2 0.05 -0.17 -0.01 -0.04 1.67 1.50 1aoxA1 ARG 242 HG3 0.03 0.11 -0.14 -0.04 1.67 1.63 1aoxA1 ARG 242 HD2 0.03 -0.04 -0.07 -0.04 3.22 3.10 1aoxA1 ARG 242 HD3 0.05 0.09 -0.03 -0.04 3.22 3.29 1aoxA1 ARG 243 H 0.03 0.01 -0.07 -0.55 8.46 7.88 1aoxA1 ARG 243 HA 0.01 -0.01 0.38 -0.75 4.34 3.96 1aoxA1 SER 244 H 0.00 0.12 0.17 -0.55 8.46 8.21 1aoxA1 SER 244 HA 0.01 -0.02 0.32 -0.75 4.49 4.04 1aoxA1 SER 244 HB2 0.01 -0.05 0.00 -0.04 3.95 3.87 1aoxA1 SER 244 HB3 0.01 0.34 0.48 -0.04 3.93 4.72 1aoxA1 ALA 245 H 0.01 0.12 0.13 -0.55 8.40 8.12 1aoxA1 ALA 245 HA 0.04 0.37 0.38 -0.75 4.34 4.38 1aoxA1 ALA 245 HB3 0.05 -0.02 -0.06 -0.04 1.41 1.34 1aoxA1 THR 246 H 0.05 0.68 0.29 -0.55 8.28 8.75 1aoxA1 THR 246 HA 0.02 0.11 0.74 -0.75 4.39 4.50 1aoxA1 THR 246 HB 0.08 -0.05 0.15 -0.04 4.32 4.46 1aoxA1 THR 246 HG23 0.08 0.02 -0.08 -0.04 1.22 1.20 1aoxA1 LYS 247 H -0.04 0.27 0.13 -0.55 8.42 8.23 1aoxA1 LYS 247 HA -0.00 0.15 0.87 -0.75 4.32 4.58 1aoxA1 LYS 247 HB2 -0.24 0.15 0.14 -0.04 1.87 1.88 1aoxA1 LYS 247 HB3 -0.74 -0.05 0.02 -0.04 1.79 0.98 1aoxA1 LYS 247 HG2 -0.14 -0.06 0.01 -0.04 1.46 1.23 1aoxA1 LYS 247 HG3 -0.13 0.07 0.04 -0.04 1.46 1.40 1aoxA1 LYS 247 HD2 -0.81 -0.05 -0.02 -0.04 1.69 0.76 1aoxA1 LYS 247 HD3 -0.15 -0.06 0.01 -0.04 1.68 1.43 1aoxA1 LYS 247 HE2 -0.12 -0.06 0.06 -0.04 2.99 2.83 1aoxA1 LYS 247 HE3 -0.22 0.16 0.00 -0.04 2.99 2.89 1aoxA1 VAL 248 H 0.20 0.86 0.37 -0.55 8.24 9.12 1aoxA1 VAL 248 HA 0.17 0.27 1.01 -0.75 4.13 4.83 1aoxA1 VAL 248 HB 0.20 -0.05 0.00 -0.04 2.12 2.22 1aoxA1 VAL 248 HG13 0.31 -0.02 -0.17 -0.04 0.97 1.05 1aoxA1 VAL 248 HG23 0.19 0.01 -0.26 -0.04 0.95 0.85 1aoxA1 MET 249 H 0.24 0.81 0.35 -0.55 8.47 9.33 1aoxA1 MET 249 HA 0.22 0.29 1.02 -0.75 4.52 5.30 1aoxA1 MET 249 HB2 0.28 0.00 -0.17 -0.04 2.15 2.21 1aoxA1 MET 249 HB3 0.16 -0.01 0.01 -0.04 2.03 2.15 1aoxA1 MET 249 HG2 0.12 -0.06 -0.24 -0.04 2.63 2.41 1aoxA1 MET 249 HG3 0.14 0.09 0.01 -0.04 2.56 2.76 1aoxA1 MET 249 HE3 0.06 -0.01 -0.13 -0.04 2.10 1.98 1aoxA1 VAL 250 H 0.12 0.62 0.30 -0.55 8.24 8.73 1aoxA1 VAL 250 HA 0.18 0.20 0.96 -0.75 4.13 4.71 1aoxA1 VAL 250 HB -0.02 -0.08 0.12 -0.04 2.12 2.10 1aoxA1 VAL 250 HG13 -0.15 -0.01 -0.20 -0.04 0.97 0.57 1aoxA1 VAL 250 HG23 -0.07 0.02 -0.19 -0.04 0.95 0.67 1aoxA1 VAL 251 H 0.12 0.81 0.24 -0.55 8.24 8.86 1aoxA1 VAL 251 HA 0.07 0.31 1.01 -0.75 4.13 4.76 1aoxA1 VAL 251 HB 0.08 0.03 0.20 -0.04 2.12 2.39 1aoxA1 VAL 251 HG13 0.01 -0.04 -0.14 -0.04 0.97 0.76 1aoxA1 VAL 251 HG23 0.03 0.01 -0.15 -0.04 0.95 0.80 1aoxA1 VAL 252 H 0.08 0.61 0.33 -0.55 8.24 8.71 1aoxA1 VAL 252 HA -0.03 0.26 0.98 -0.75 4.13 4.59 1aoxA1 VAL 252 HB -0.01 -0.10 0.22 -0.04 2.12 2.20 1aoxA1 VAL 252 HG13 -0.21 -0.02 -0.10 -0.04 0.97 0.61 1aoxA1 VAL 252 HG23 -0.09 0.04 -0.19 -0.04 0.95 0.67 1aoxA1 THR 253 H 0.02 0.69 0.34 -0.55 8.28 8.79 1aoxA1 THR 253 HA 0.02 0.07 0.86 -0.75 4.39 4.58 1aoxA1 THR 253 HB 0.19 0.07 -0.16 -0.04 4.32 4.37 1aoxA1 THR 253 HG23 0.08 0.02 -0.09 -0.04 1.22 1.19 1aoxA1 ASP 254 H 0.00 0.12 0.14 -0.55 8.40 8.11 1aoxA1 ASP 254 HA 0.05 0.31 0.99 -0.75 4.63 5.22 1aoxA1 ASP 254 HB2 0.06 0.04 0.18 -0.04 2.71 2.94 1aoxA1 ASP 254 HB3 0.02 -0.02 -0.07 -0.04 2.70 2.59 1aoxA1 GLY 255 H 0.05 0.24 0.01 -0.55 8.43 8.18 1aoxA1 GLY 255 HA2 0.07 0.10 0.49 -0.51 4.01 4.16 1aoxA1 GLY 255 HA3 0.03 0.07 0.29 -0.51 4.01 3.90 1aoxA1 GLU 256 H 0.03 0.14 0.10 -0.55 8.60 8.34 1aoxA1 GLU 256 HA 0.04 0.04 0.51 -0.75 4.29 4.13 1aoxA1 GLU 256 HB2 -0.04 0.02 0.07 -0.04 2.09 2.11 1aoxA1 GLU 256 HB3 -0.01 0.09 -0.01 -0.04 1.99 2.02 1aoxA1 GLU 256 HG2 0.03 0.09 -0.24 -0.04 2.34 2.19 1aoxA1 GLU 256 HG3 0.04 -0.08 -0.02 -0.04 2.34 2.23 1aoxA1 SER 257 H 0.07 0.08 0.18 -0.55 8.46 8.25 1aoxA1 SER 257 HA 0.07 0.24 0.44 -0.75 4.49 4.48 1aoxA1 SER 257 HB2 0.17 -0.24 0.23 -0.04 3.95 4.06 1aoxA1 SER 257 HB3 0.07 0.08 0.15 -0.04 3.93 4.20 1aoxA1 HIS 258 H 0.19 0.43 0.30 -0.55 8.41 8.78 1aoxA1 HIS 258 HA 0.07 0.27 0.85 -0.75 4.63 5.06 1aoxA1 HIS 258 HB2 0.06 -0.08 -0.03 -0.04 3.26 3.17 1aoxA1 HIS 258 HB3 0.05 0.08 0.13 -0.04 3.20 3.41 1aoxA1 HIS 258 HD2 0.03 0.04 0.05 -0.04 6.97 7.04 1aoxA1 HIS 258 HE1 0.01 0.07 0.01 -0.04 7.75 7.79 1aoxA1 ASP 259 H 0.20 -0.01 0.03 -0.55 8.40 8.07 1aoxA1 ASP 259 HA 0.11 0.31 0.81 -0.75 4.63 5.10 1aoxA1 ASP 259 HB2 0.13 0.07 0.17 -0.04 2.71 3.04 1aoxA1 ASP 259 HB3 0.13 0.16 -0.02 -0.04 2.70 2.92 1aoxA1 GLY 260 H 0.11 0.29 -0.26 -0.55 8.43 8.02 1aoxA1 GLY 260 HA2 -0.02 0.04 0.27 -0.51 4.01 3.79 1aoxA1 GLY 260 HA3 0.06 0.15 0.27 -0.51 4.01 3.97 1aoxA1 SER 261 H -0.01 0.11 -0.48 -0.55 8.46 7.54 1aoxA1 SER 261 HA -0.07 0.14 0.49 -0.75 4.49 4.29 1aoxA1 SER 261 HB2 -0.03 0.06 0.07 -0.04 3.95 4.00 1aoxA1 SER 261 HB3 -0.02 0.03 0.05 -0.04 3.93 3.95 1aoxA1 MET 262 H -0.15 0.32 -0.33 -0.55 8.47 7.76 1aoxA1 MET 262 HA -0.11 0.19 0.78 -0.75 4.52 4.63 1aoxA1 MET 262 HB2 -0.03 -0.01 0.14 -0.04 2.15 2.21 1aoxA1 MET 262 HB3 -0.02 0.04 -0.00 -0.04 2.03 2.01 1aoxA1 MET 262 HG2 0.02 0.34 0.12 -0.04 2.63 3.07 1aoxA1 MET 262 HG3 0.08 -0.07 -0.08 -0.04 2.56 2.45 1aoxA1 MET 262 HE3 0.08 0.02 -0.11 -0.04 2.10 2.05 1aoxA1 LEU 263 H -0.44 0.39 -0.40 -0.55 8.37 7.37 1aoxA1 LEU 263 HA -1.24 0.01 0.30 -0.75 4.35 2.67 1aoxA1 LEU 263 HB2 -0.92 -0.05 0.14 -0.04 1.64 0.76 1aoxA1 LEU 263 HB3 -0.34 0.05 0.15 -0.04 1.64 1.45 1aoxA1 LEU 263 HG -0.13 -0.01 0.01 -0.04 1.64 1.48 1aoxA1 LEU 263 HD13 -0.09 0.01 -0.25 -0.04 0.93 0.56 1aoxA1 LEU 263 HD23 0.12 0.00 -0.08 -0.04 0.89 0.90 1aoxA1 LYS 264 H -0.17 0.14 -0.15 -0.55 8.42 7.69 1aoxA1 LYS 264 HA -0.07 0.15 0.36 -0.75 4.32 4.00 1aoxA1 LYS 264 HB2 -0.08 -0.00 0.10 -0.04 1.87 1.84 1aoxA1 LYS 264 HB3 -0.06 0.03 -0.03 -0.04 1.79 1.70 1aoxA1 LYS 264 HG2 -0.04 0.04 0.03 -0.04 1.46 1.45 1aoxA1 LYS 264 HG3 -0.05 0.01 0.01 -0.04 1.46 1.40 1aoxA1 LYS 264 HD2 -0.03 0.00 -0.04 -0.04 1.69 1.58 1aoxA1 LYS 264 HD3 -0.03 -0.01 -0.09 -0.04 1.68 1.50 1aoxA1 LYS 264 HE2 -0.02 0.03 -0.01 -0.04 2.99 2.94 1aoxA1 LYS 264 HE3 -0.03 -0.00 -0.01 -0.04 2.99 2.91 1aoxA1 ALA 265 H -0.08 0.09 -0.16 -0.55 8.40 7.70 1aoxA1 ALA 265 HA -0.03 0.09 0.43 -0.75 4.34 4.07 1aoxA1 ALA 265 HB3 -0.03 0.02 0.08 -0.04 1.41 1.44 1aoxA1 VAL 266 H -0.04 0.47 -0.17 -0.55 8.24 7.95 1aoxA1 VAL 266 HA 0.04 0.06 0.39 -0.75 4.13 3.87 1aoxA1 VAL 266 HB 0.16 0.06 0.09 -0.04 2.12 2.39 1aoxA1 VAL 266 HG13 0.17 -0.01 -0.13 -0.04 0.97 0.96 1aoxA1 VAL 266 HG23 0.09 0.00 0.02 -0.04 0.95 1.02 1aoxA1 ILE 267 H 0.02 0.57 -0.02 -0.55 8.25 8.27 1aoxA1 ILE 267 HA 0.06 0.05 0.46 -0.75 4.18 4.01 1aoxA1 ILE 267 HB 0.01 0.07 0.15 -0.04 1.89 2.08 1aoxA1 ILE 267 HG12 0.18 -0.06 0.05 -0.04 1.49 1.61 1aoxA1 ILE 267 HG13 0.11 0.22 0.09 -0.04 1.21 1.59 1aoxA1 ILE 267 HG23 0.02 0.04 -0.03 -0.04 0.93 0.92 1aoxA1 ILE 267 HD13 0.16 -0.05 -0.12 -0.04 0.88 0.83 1aoxA1 ASP 268 H -0.00 0.44 -0.29 -0.55 8.40 8.00 1aoxA1 ASP 268 HA 0.00 0.05 0.45 -0.75 4.63 4.38 1aoxA1 ASP 268 HB2 -0.02 0.09 0.22 -0.04 2.71 2.96 1aoxA1 ASP 268 HB3 -0.02 -0.04 0.01 -0.04 2.70 2.61 1aoxA1 GLN 269 H 0.01 0.47 -0.12 -0.55 8.47 8.27 1aoxA1 GLN 269 HA 0.01 0.02 0.38 -0.75 4.36 4.02 1aoxA1 GLN 269 HB2 0.02 0.09 0.14 -0.04 2.15 2.37 1aoxA1 GLN 269 HB3 0.01 -0.02 0.01 -0.04 2.02 1.98 1aoxA1 GLN 269 HG2 -0.04 -0.05 0.03 -0.04 2.40 2.30 1aoxA1 GLN 269 HG3 -0.02 0.15 0.14 -0.04 2.39 2.61 1aoxA1 GLN 269 HE21 -0.01 -0.06 -0.05 -0.04 6.97 6.80 1aoxA1 GLN 269 HE22 -0.03 0.00 -0.02 -0.04 7.69 7.59 1aoxA1 CYS 270 H 0.03 0.47 -0.18 -0.55 8.50 8.28 1aoxA1 CYS 270 HA 0.02 0.02 0.37 -0.75 4.58 4.23 1aoxA1 CYS 270 HB2 0.03 0.10 0.09 -0.04 2.97 3.15 1aoxA1 CYS 270 HB3 0.02 0.03 -0.03 -0.04 2.97 2.95 1aoxA1 ASN 271 H 0.02 0.40 -0.33 -0.55 8.53 8.08 1aoxA1 ASN 271 HA -0.02 0.08 0.52 -0.75 4.76 4.59 1aoxA1 ASN 271 HB2 0.02 0.13 0.24 -0.04 2.88 3.22 1aoxA1 ASN 271 HB3 0.01 -0.06 0.04 -0.04 2.79 2.73 1aoxA1 ASN 271 HD21 -0.01 -0.04 0.00 -0.04 7.03 6.94 1aoxA1 ASN 271 HD22 -0.00 -0.07 0.01 -0.04 7.74 7.64 1aoxA1 HIS 272 H 0.11 0.49 -0.04 -0.55 8.41 8.43 1aoxA1 HIS 272 HA -0.02 0.00 0.41 -0.75 4.63 4.26 1aoxA1 HIS 272 HB2 -0.02 -0.02 0.13 -0.04 3.26 3.31 1aoxA1 HIS 272 HB3 -0.02 0.12 0.16 -0.04 3.20 3.41 1aoxA1 HIS 272 HD2 -0.02 0.02 -0.13 -0.04 6.97 6.80 1aoxA1 HIS 272 HE1 -0.01 -0.04 0.02 -0.04 7.75 7.67 1aoxA1 ASP 273 H 0.03 0.32 -0.45 -0.55 8.40 7.75 1aoxA1 ASP 273 HA -0.09 0.14 0.76 -0.75 4.63 4.68 1aoxA1 ASP 273 HB2 -0.03 0.02 0.05 -0.04 2.71 2.71 1aoxA1 ASP 273 HB3 -0.07 -0.04 0.13 -0.04 2.70 2.68 1aoxA1 ASN 274 H -0.06 0.43 -0.47 -0.55 8.53 7.89 1aoxA1 ASN 274 HA -0.06 0.05 0.31 -0.75 4.76 4.31 1aoxA1 ASN 274 HB2 -0.08 0.13 0.07 -0.04 2.88 2.96 1aoxA1 ASN 274 HB3 -0.06 -0.07 0.23 -0.04 2.79 2.85 1aoxA1 ASN 274 HD21 -0.09 -0.04 -0.02 -0.04 7.03 6.83 1aoxA1 ASN 274 HD22 -0.08 0.00 -0.08 -0.04 7.74 7.54 1aoxA1 ILE 275 H -0.07 0.51 -0.06 -0.55 8.25 8.08 1aoxA1 ILE 275 HA -0.12 0.22 0.74 -0.75 4.18 4.27 1aoxA1 ILE 275 HB -0.05 -0.04 0.05 -0.04 1.89 1.81 1aoxA1 ILE 275 HG12 -0.51 -0.02 -0.13 -0.04 1.49 0.78 1aoxA1 ILE 275 HG13 -0.19 0.12 -0.28 -0.04 1.21 0.82 1aoxA1 ILE 275 HG23 -0.00 -0.03 -0.34 -0.04 0.93 0.52 1aoxA1 ILE 275 HD13 -0.07 -0.03 -0.07 -0.04 0.88 0.66 1aoxA1 LEU 276 H -0.01 0.72 0.36 -0.55 8.37 8.89 1aoxA1 LEU 276 HA -0.17 0.05 0.71 -0.75 4.35 4.18 1aoxA1 LEU 276 HB2 0.12 0.08 0.23 -0.04 1.64 2.03 1aoxA1 LEU 276 HB3 0.06 -0.03 -0.04 -0.04 1.64 1.59 1aoxA1 LEU 276 HG 0.09 -0.02 -0.02 -0.04 1.64 1.66 1aoxA1 LEU 276 HD13 -0.15 -0.01 -0.06 -0.04 0.93 0.67 1aoxA1 LEU 276 HD23 0.04 0.03 0.01 -0.04 0.89 0.93 1aoxA1 ARG 277 H -0.28 0.15 0.13 -0.55 8.46 7.91 1aoxA1 ARG 277 HA 0.15 0.30 1.13 -0.75 4.34 5.17 1aoxA1 ARG 277 HB2 -0.03 0.04 0.05 -0.04 1.90 1.93 1aoxA1 ARG 277 HB3 0.07 -0.04 -0.15 -0.04 1.80 1.63 1aoxA1 ARG 277 HG2 0.05 -0.06 -0.31 -0.04 1.67 1.31 1aoxA1 ARG 277 HG3 -0.03 0.12 -0.29 -0.04 1.67 1.43 1aoxA1 ARG 277 HD2 0.05 -0.07 -0.09 -0.04 3.22 3.07 1aoxA1 ARG 277 HD3 0.03 -0.10 -0.10 -0.04 3.22 3.01 1aoxA1 PHE 278 H 0.44 0.71 0.41 -0.55 8.34 9.34 1aoxA1 PHE 278 HA 0.34 0.26 0.93 -0.75 4.62 5.40 1aoxA1 PHE 278 HB2 0.09 -0.09 0.23 -0.04 3.15 3.34 1aoxA1 PHE 278 HB3 0.10 0.01 0.03 -0.04 3.06 3.16 1aoxA1 PHE 278 HD2 0.30 0.04 -0.06 -0.04 7.28 7.51 1aoxA1 PHE 278 HE2 0.21 0.04 -0.11 -0.04 7.38 7.48 1aoxA1 PHE 278 HZ 0.19 0.12 -0.24 -0.04 7.32 7.35 1aoxA1 GLY 279 H 0.32 0.59 0.32 -0.55 8.43 9.12 1aoxA1 GLY 279 HA2 0.16 0.14 1.00 -0.51 4.01 4.81 1aoxA1 GLY 279 HA3 0.25 0.04 0.38 -0.51 4.01 4.18 1aoxA1 ILE 280 H 0.06 0.79 0.31 -0.55 8.25 8.86 1aoxA1 ILE 280 HA -0.07 0.24 0.97 -0.75 4.18 4.57 1aoxA1 ILE 280 HB -0.12 -0.07 0.14 -0.04 1.89 1.81 1aoxA1 ILE 280 HG12 -0.15 0.07 -0.20 -0.04 1.49 1.17 1aoxA1 ILE 280 HG13 -0.06 0.02 -0.37 -0.04 1.21 0.76 1aoxA1 ILE 280 HG23 -0.22 -0.03 -0.28 -0.04 0.93 0.37 1aoxA1 ILE 280 HD13 -0.33 -0.01 -0.17 -0.04 0.88 0.33 1aoxA1 ALA 281 H -0.12 0.60 0.20 -0.55 8.40 8.52 1aoxA1 ALA 281 HA 0.06 0.18 0.83 -0.75 4.34 4.66 1aoxA1 ALA 281 HB3 0.19 -0.01 0.02 -0.04 1.41 1.57 1aoxA1 VAL 282 H 0.01 0.76 0.32 -0.55 8.24 8.78 1aoxA1 VAL 282 HA -0.04 0.15 0.79 -0.75 4.13 4.28 1aoxA1 VAL 282 HB -0.02 -0.04 -0.00 -0.04 2.12 2.02 1aoxA1 VAL 282 HG13 -0.04 -0.06 -0.25 -0.04 0.97 0.58 1aoxA1 VAL 282 HG23 -0.14 0.05 -0.20 -0.04 0.95 0.62 1aoxA1 LEU 283 H 0.01 0.77 0.06 -0.55 8.37 8.66 1aoxA1 LEU 283 HA 0.06 0.08 0.64 -0.75 4.35 4.37 1aoxA1 LEU 283 HB2 0.02 0.16 0.14 -0.04 1.64 1.92 1aoxA1 LEU 283 HB3 0.04 -0.08 0.15 -0.04 1.64 1.70 1aoxA1 LEU 283 HG 0.03 0.21 -0.09 -0.04 1.64 1.76 1aoxA1 LEU 283 HD13 0.05 -0.01 -0.11 -0.04 0.93 0.82 1aoxA1 LEU 283 HD23 0.08 -0.02 -0.23 -0.04 0.89 0.67 1aoxA1 GLY 284 H 0.04 0.01 -0.47 -0.55 8.43 7.47 1aoxA1 GLY 284 HA2 0.04 0.17 0.50 -0.51 4.01 4.21 1aoxA1 GLY 284 HA3 0.07 -0.07 0.39 -0.51 4.01 3.88 1aoxA1 TYR 285 H 0.20 0.12 -0.02 -0.55 8.29 8.03 1aoxA1 TYR 285 HA 0.03 0.12 0.43 -0.75 4.56 4.39 1aoxA1 TYR 285 HB2 0.04 0.12 0.08 -0.04 3.06 3.26 1aoxA1 TYR 285 HB3 0.03 0.03 0.10 -0.04 2.98 3.10 1aoxA1 TYR 285 HD2 0.02 0.04 -0.03 -0.04 7.15 7.15 1aoxA1 TYR 285 HE2 0.02 0.01 -0.03 -0.04 6.85 6.80 1aoxA1 LEU 286 H 0.11 0.09 -0.28 -0.55 8.37 7.74 1aoxA1 LEU 286 HA -0.17 0.05 0.33 -0.75 4.35 3.81 1aoxA1 LEU 286 HB2 0.04 0.05 0.03 -0.04 1.64 1.72 1aoxA1 LEU 286 HB3 0.01 0.09 -0.17 -0.04 1.64 1.52 1aoxA1 LEU 286 HG 0.16 0.01 0.00 -0.04 1.64 1.77 1aoxA1 LEU 286 HD13 0.07 -0.01 -0.07 -0.04 0.93 0.89 1aoxA1 LEU 286 HD23 0.09 0.00 -0.07 -0.04 0.89 0.87 1aoxA1 ASN 287 H -0.00 0.61 -0.03 -0.55 8.53 8.56 1aoxA1 ASN 287 HA -0.02 0.04 0.54 -0.75 4.76 4.55 1aoxA1 ASN 287 HB2 0.00 0.13 0.23 -0.04 2.88 3.20 1aoxA1 ASN 287 HB3 -0.00 -0.04 0.06 -0.04 2.79 2.76 1aoxA1 ASN 287 HD21 0.01 -0.11 0.05 -0.04 7.03 6.95 1aoxA1 ASN 287 HD22 0.01 0.05 0.07 -0.04 7.74 7.82 1aoxA1 ARG 288 H -0.04 0.55 -0.02 -0.55 8.46 8.40 1aoxA1 ARG 288 HA -0.03 0.02 0.38 -0.75 4.34 3.96 1aoxA1 ARG 288 HB2 -0.05 0.07 0.14 -0.04 1.90 2.01 1aoxA1 ARG 288 HB3 -0.04 -0.03 0.06 -0.04 1.80 1.76 1aoxA1 ARG 288 HG2 0.01 -0.03 0.07 -0.04 1.67 1.68 1aoxA1 ARG 288 HG3 0.03 0.10 0.12 -0.04 1.67 1.88 1aoxA1 ARG 288 HD2 0.03 0.01 0.02 -0.04 3.22 3.23 1aoxA1 ARG 288 HD3 0.09 -0.07 0.02 -0.04 3.22 3.22 1aoxA1 ASN 289 H -0.20 0.27 -0.47 -0.55 8.53 7.59 1aoxA1 ASN 289 HA -0.13 0.15 0.83 -0.75 4.76 4.87 1aoxA1 ASN 289 HB2 -0.45 0.04 0.08 -0.04 2.88 2.51 1aoxA1 ASN 289 HB3 -0.22 -0.06 0.12 -0.04 2.79 2.60 1aoxA1 ASN 289 HD21 -0.29 -0.07 -0.04 -0.04 7.03 6.59 1aoxA1 ASN 289 HD22 -0.53 0.33 0.03 -0.04 7.74 7.53 1aoxA1 ALA 290 H -0.08 0.42 -0.29 -0.55 8.40 7.91 1aoxA1 ALA 290 HA -0.04 0.02 0.39 -0.75 4.34 3.96 1aoxA1 ALA 290 HB3 -0.03 0.01 0.02 -0.04 1.41 1.37 1aoxA1 LEU 291 H -0.07 0.55 -0.06 -0.55 8.37 8.24 1aoxA1 LEU 291 HA -0.02 0.16 0.81 -0.75 4.35 4.54 1aoxA1 LEU 291 HB2 -0.05 -0.08 0.00 -0.04 1.64 1.47 1aoxA1 LEU 291 HB3 -0.00 -0.07 0.05 -0.04 1.64 1.58 1aoxA1 LEU 291 HG -0.12 0.15 -0.19 -0.04 1.64 1.44 1aoxA1 LEU 291 HD13 -0.06 -0.03 -0.03 -0.04 0.93 0.77 1aoxA1 LEU 291 HD23 -0.02 0.01 0.00 -0.04 0.89 0.84 1aoxA1 ASP 292 H 0.00 0.13 0.14 -0.55 8.40 8.13 1aoxA1 ASP 292 HA 0.01 0.10 0.44 -0.75 4.63 4.42 1aoxA1 ASP 292 HB2 0.01 0.11 0.14 -0.04 2.71 2.93 1aoxA1 ASP 292 HB3 0.01 -0.03 0.13 -0.04 2.70 2.78 1aoxA1 THR 293 H 0.02 0.20 0.20 -0.55 8.28 8.15 1aoxA1 THR 293 HA 0.04 0.17 0.71 -0.75 4.39 4.55 1aoxA1 THR 293 HB 0.05 -0.05 0.08 -0.04 4.32 4.36 1aoxA1 THR 293 HG23 0.03 0.06 -0.04 -0.04 1.22 1.23 1aoxA1 LYS 294 H 0.02 0.13 -0.06 -0.55 8.42 7.95 1aoxA1 LYS 294 HA 0.02 0.09 0.28 -0.75 4.32 3.96 1aoxA1 LYS 294 HB2 0.01 0.00 0.05 -0.04 1.87 1.89 1aoxA1 LYS 294 HB3 0.00 0.07 -0.00 -0.04 1.79 1.82 1aoxA1 LYS 294 HG2 0.01 0.03 0.03 -0.04 1.46 1.50 1aoxA1 LYS 294 HG3 0.01 -0.06 0.07 -0.04 1.46 1.44 1aoxA1 LYS 294 HD2 0.00 0.03 -0.00 -0.04 1.69 1.68 1aoxA1 LYS 294 HD3 0.01 0.05 0.01 -0.04 1.68 1.70 1aoxA1 LYS 294 HE2 0.00 0.06 0.00 -0.04 2.99 3.01 1aoxA1 LYS 294 HE3 0.01 -0.02 0.02 -0.04 2.99 2.95 1aoxA1 ASN 295 H 0.02 0.15 -0.31 -0.55 8.53 7.85 1aoxA1 ASN 295 HA 0.01 0.17 0.60 -0.75 4.76 4.79 1aoxA1 ASN 295 HB2 0.02 0.03 0.03 -0.04 2.88 2.92 1aoxA1 ASN 295 HB3 0.02 0.01 -0.03 -0.04 2.79 2.75 1aoxA1 ASN 295 HD21 0.01 0.05 -0.02 -0.04 7.03 7.03 1aoxA1 ASN 295 HD22 0.01 0.01 -0.01 -0.04 7.74 7.71 1aoxA1 LEU 296 H 0.05 0.28 -0.18 -0.55 8.37 7.98 1aoxA1 LEU 296 HA 0.06 0.04 0.46 -0.75 4.35 4.16 1aoxA1 LEU 296 HB2 0.07 -0.04 -0.03 -0.04 1.64 1.60 1aoxA1 LEU 296 HB3 0.08 0.12 0.07 -0.04 1.64 1.87 1aoxA1 LEU 296 HG 0.11 0.04 -0.36 -0.04 1.64 1.39 1aoxA1 LEU 296 HD13 0.08 -0.06 -0.32 -0.04 0.93 0.58 1aoxA1 LEU 296 HD23 0.08 0.02 -0.26 -0.04 0.89 0.69 1aoxA1 ILE 297 H 0.06 0.45 -0.05 -0.55 8.25 8.17 1aoxA1 ILE 297 HA 0.15 0.06 0.35 -0.75 4.18 3.98 1aoxA1 ILE 297 HB 0.03 0.05 0.04 -0.04 1.89 1.97 1aoxA1 ILE 297 HG12 0.33 0.04 -0.04 -0.04 1.49 1.78 1aoxA1 ILE 297 HG13 0.15 -0.08 -0.03 -0.04 1.21 1.21 1aoxA1 ILE 297 HG23 -0.10 0.02 -0.20 -0.04 0.93 0.62 1aoxA1 ILE 297 HD13 0.10 -0.01 -0.12 -0.04 0.88 0.81 1aoxA1 LYS 298 H -0.01 0.42 -0.23 -0.55 8.42 8.05 1aoxA1 LYS 298 HA -0.09 0.07 0.38 -0.75 4.32 3.93 1aoxA1 LYS 298 HB2 -0.03 0.01 0.10 -0.04 1.87 1.91 1aoxA1 LYS 298 HB3 -0.01 0.02 0.16 -0.04 1.79 1.92 1aoxA1 LYS 298 HG2 -0.00 0.00 -0.27 -0.04 1.46 1.15 1aoxA1 LYS 298 HG3 -0.03 0.00 0.00 -0.04 1.46 1.39 1aoxA1 LYS 298 HD2 -0.01 0.00 -0.04 -0.04 1.69 1.60 1aoxA1 LYS 298 HD3 -0.02 0.01 -0.02 -0.04 1.68 1.61 1aoxA1 LYS 298 HE2 0.00 0.00 -0.00 -0.04 2.99 2.95 1aoxA1 LYS 298 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1aoxA1 GLU 299 H 0.03 0.29 -0.43 -0.55 8.60 7.94 1aoxA1 GLU 299 HA 0.06 0.08 0.45 -0.75 4.29 4.13 1aoxA1 GLU 299 HB2 0.07 0.07 0.17 -0.04 2.09 2.36 1aoxA1 GLU 299 HB3 0.08 0.06 0.18 -0.04 1.99 2.27 1aoxA1 GLU 299 HG2 0.18 0.03 -0.17 -0.04 2.34 2.33 1aoxA1 GLU 299 HG3 0.21 0.02 0.06 -0.04 2.34 2.59 1aoxA1 ILE 300 H 0.08 0.58 -0.06 -0.55 8.25 8.29 1aoxA1 ILE 300 HA 0.13 0.03 0.44 -0.75 4.18 4.03 1aoxA1 ILE 300 HB 0.35 0.07 0.01 -0.04 1.89 2.28 1aoxA1 ILE 300 HG12 0.14 0.17 -0.03 -0.04 1.49 1.73 1aoxA1 ILE 300 HG13 0.15 -0.02 -0.14 -0.04 1.21 1.17 1aoxA1 ILE 300 HG23 0.32 0.01 -0.20 -0.04 0.93 1.02 1aoxA1 ILE 300 HD13 0.08 -0.04 -0.18 -0.04 0.88 0.70 1aoxA1 LYS 301 H -0.14 0.43 -0.30 -0.55 8.42 7.87 1aoxA1 LYS 301 HA -0.17 0.07 0.53 -0.75 4.32 4.00 1aoxA1 LYS 301 HB2 -0.27 0.10 0.12 -0.04 1.87 1.77 1aoxA1 LYS 301 HB3 -0.21 -0.02 -0.04 -0.04 1.79 1.48 1aoxA1 LYS 301 HG2 -0.82 -0.00 0.01 -0.04 1.46 0.60 1aoxA1 LYS 301 HG3 -1.61 0.01 -0.02 -0.04 1.46 -0.20 1aoxA1 LYS 301 HD2 -0.33 -0.02 -0.10 -0.04 1.69 1.21 1aoxA1 LYS 301 HD3 -0.26 -0.02 -0.05 -0.04 1.68 1.30 1aoxA1 LYS 301 HE2 -0.35 0.03 -0.08 -0.04 2.99 2.55 1aoxA1 LYS 301 HE3 -0.57 -0.04 -0.10 -0.04 2.99 2.24 1aoxA1 ALA 302 H -0.01 0.27 -0.30 -0.55 8.40 7.82 1aoxA1 ALA 302 HA 0.00 0.06 0.40 -0.75 4.34 4.05 1aoxA1 ALA 302 HB3 0.03 0.01 0.10 -0.04 1.41 1.51 1aoxA1 ILE 303 H 0.09 0.07 -0.71 -0.55 8.25 7.14 1aoxA1 ILE 303 HA 0.12 0.08 0.69 -0.75 4.18 4.31 1aoxA1 ILE 303 HB 0.11 0.06 0.07 -0.04 1.89 2.10 1aoxA1 ILE 303 HG12 0.28 -0.03 -0.07 -0.04 1.49 1.63 1aoxA1 ILE 303 HG13 0.23 0.13 -0.09 -0.04 1.21 1.44 1aoxA1 ILE 303 HG23 0.07 -0.02 -0.24 -0.04 0.93 0.70 1aoxA1 ILE 303 HD13 -0.15 -0.06 -0.11 -0.04 0.88 0.51 1aoxA1 ALA 304 H 0.11 0.22 -0.07 -0.55 8.40 8.11 1aoxA1 ALA 304 HA 0.07 0.12 0.28 -0.75 4.34 4.05 1aoxA1 ALA 304 HB3 0.21 -0.03 0.05 -0.04 1.41 1.60 1aoxA1 SER 305 H -0.24 0.42 0.25 -0.55 8.46 8.34 1aoxA1 SER 305 HA -0.15 0.13 0.60 -0.75 4.49 4.32 1aoxA1 SER 305 HB2 -1.50 0.01 0.04 -0.04 3.95 2.46 1aoxA1 SER 305 HB3 -0.47 0.08 0.05 -0.04 3.93 3.55 1aoxA1 ILE 306 H -0.08 0.18 0.13 -0.55 8.25 7.93 1aoxA1 ILE 306 HA 0.04 -0.12 0.53 -0.75 4.18 3.86 1aoxA1 ILE 306 HB -0.02 0.03 0.21 -0.04 1.89 2.07 1aoxA1 ILE 306 HG12 -0.00 -0.04 0.05 -0.04 1.49 1.46 1aoxA1 ILE 306 HG13 -0.00 0.04 0.02 -0.04 1.21 1.22 1aoxA1 ILE 306 HG23 0.01 -0.00 -0.09 -0.04 0.93 0.81 1aoxA1 ILE 306 HD13 -0.02 0.01 0.04 -0.04 0.88 0.87 1aoxA1 PRO 307 HA 0.06 -0.08 0.44 -0.51 4.44 4.35 1aoxA1 PRO 307 HB2 0.04 -0.09 0.03 -0.04 2.28 2.22 1aoxA1 PRO 307 HB3 0.05 0.05 0.10 -0.04 2.02 2.18 1aoxA1 PRO 307 HG2 0.07 0.00 0.11 -0.04 2.03 2.17 1aoxA1 PRO 307 HG3 0.08 0.08 0.12 -0.04 2.03 2.28 1aoxA1 PRO 307 HD2 0.59 0.10 -0.41 -0.04 3.68 3.92 1aoxA1 PRO 307 HD3 0.17 0.25 0.78 -0.04 3.65 4.80 1aoxA1 THR 308 H 0.06 0.11 0.20 -0.55 8.28 8.10 1aoxA1 THR 308 HA 0.14 0.25 0.31 -0.75 4.39 4.34 1aoxA1 THR 308 HB 0.02 -0.07 0.11 -0.04 4.32 4.34 1aoxA1 THR 308 HG23 -0.00 0.02 -0.01 -0.04 1.22 1.18 1aoxA1 GLU 309 H 0.03 0.03 -0.18 -0.55 8.60 7.93 1aoxA1 GLU 309 HA 0.01 0.07 0.37 -0.75 4.29 3.99 1aoxA1 GLU 309 HB2 -0.03 0.07 0.01 -0.04 2.09 2.10 1aoxA1 GLU 309 HB3 -0.00 -0.02 0.09 -0.04 1.99 2.01 1aoxA1 GLU 309 HG2 0.00 0.01 -0.06 -0.04 2.34 2.25 1aoxA1 GLU 309 HG3 -0.00 0.04 -0.01 -0.04 2.34 2.33 1aoxA1 ARG 310 H -0.03 0.46 -0.36 -0.55 8.46 7.97 1aoxA1 ARG 310 HA -0.18 0.12 0.72 -0.75 4.34 4.24 1aoxA1 ARG 310 HB2 -0.15 -0.10 0.02 -0.04 1.90 1.64 1aoxA1 ARG 310 HB3 -0.25 0.18 0.13 -0.04 1.80 1.83 1aoxA1 ARG 310 HG2 -0.78 0.00 -0.09 -0.04 1.67 0.77 1aoxA1 ARG 310 HG3 -0.80 0.02 -0.26 -0.04 1.67 0.59 1aoxA1 ARG 310 HD2 -0.12 0.06 -0.03 -0.04 3.22 3.08 1aoxA1 ARG 310 HD3 -0.11 -0.02 0.03 -0.04 3.22 3.08 1aoxA1 TYR 311 H 0.02 0.25 0.05 -0.55 8.29 8.06 1aoxA1 TYR 311 HA -0.07 0.18 0.88 -0.75 4.56 4.80 1aoxA1 TYR 311 HB2 -0.07 0.15 0.09 -0.04 3.06 3.20 1aoxA1 TYR 311 HB3 -0.21 0.04 0.32 -0.04 2.98 3.09 1aoxA1 TYR 311 HD2 -0.99 0.10 -0.25 -0.04 7.15 5.98 1aoxA1 TYR 311 HE2 -0.24 0.02 -0.17 -0.04 6.85 6.42 1aoxA1 PHE 312 H 0.16 0.69 0.14 -0.55 8.34 8.77 1aoxA1 PHE 312 HA 0.21 0.20 1.10 -0.75 4.62 5.38 1aoxA1 PHE 312 HB2 0.07 -0.05 0.10 -0.04 3.15 3.24 1aoxA1 PHE 312 HB3 0.01 0.07 0.12 -0.04 3.06 3.22 1aoxA1 PHE 312 HD2 0.04 0.03 -0.15 -0.04 7.28 7.16 1aoxA1 PHE 312 HE2 0.04 -0.11 -0.14 -0.04 7.38 7.12 1aoxA1 PHE 312 HZ 0.04 -0.15 -0.08 -0.04 7.32 7.09 1aoxA1 PHE 313 H -0.21 0.66 0.42 -0.55 8.34 8.67 1aoxA1 PHE 313 HA -0.30 0.20 0.84 -0.75 4.62 4.60 1aoxA1 PHE 313 HB2 -0.17 -0.04 0.01 -0.04 3.15 2.91 1aoxA1 PHE 313 HB3 -0.17 -0.09 -0.05 -0.04 3.06 2.71 1aoxA1 PHE 313 HD2 0.02 -0.02 -0.25 -0.04 7.28 7.00 1aoxA1 PHE 313 HE2 0.21 0.02 -0.13 -0.04 7.38 7.44 1aoxA1 PHE 313 HZ 0.11 0.08 -0.12 -0.04 7.32 7.34 1aoxA1 ASN 314 H -0.11 0.29 0.09 -0.55 8.53 8.25 1aoxA1 ASN 314 HA -0.18 0.15 0.96 -0.75 4.76 4.93 1aoxA1 ASN 314 HB2 -0.17 0.03 -0.25 -0.04 2.88 2.46 1aoxA1 ASN 314 HB3 -0.03 0.00 0.08 -0.04 2.79 2.80 1aoxA1 ASN 314 HD21 0.10 -0.05 -0.10 -0.04 7.03 6.93 1aoxA1 ASN 314 HD22 0.06 0.01 -0.10 -0.04 7.74 7.67 1aoxA1 VAL 315 H -0.06 0.66 0.27 -0.55 8.24 8.57 1aoxA1 VAL 315 HA -0.02 0.25 1.02 -0.75 4.13 4.62 1aoxA1 VAL 315 HB -0.06 -0.08 -0.08 -0.04 2.12 1.87 1aoxA1 VAL 315 HG13 -0.08 0.03 -0.23 -0.04 0.97 0.64 1aoxA1 VAL 315 HG23 -0.11 -0.01 -0.13 -0.04 0.95 0.66 1aoxA1 SER 316 H -0.01 0.21 0.12 -0.55 8.46 8.24 1aoxA1 SER 316 HA 0.01 0.10 0.39 -0.75 4.49 4.23 1aoxA1 SER 316 HB2 0.01 0.05 0.03 -0.04 3.95 4.00 1aoxA1 SER 316 HB3 0.00 0.07 0.10 -0.04 3.93 4.06 1aoxA1 ASP 317 H -0.02 0.16 -0.07 -0.55 8.40 7.93 1aoxA1 ASP 317 HA 0.01 0.01 0.35 -0.75 4.63 4.24 1aoxA1 ASP 317 HB2 0.03 0.01 0.23 -0.04 2.71 2.94 1aoxA1 ASP 317 HB3 0.01 0.23 -0.24 -0.04 2.70 2.67 1aoxA1 GLU 318 H -0.00 0.25 0.16 -0.55 8.60 8.46 1aoxA1 GLU 318 HA -0.09 0.09 0.38 -0.75 4.29 3.92 1aoxA1 GLU 318 HB2 -0.05 0.11 0.15 -0.04 2.09 2.26 1aoxA1 GLU 318 HB3 -0.09 0.03 -0.09 -0.04 1.99 1.79 1aoxA1 GLU 318 HG2 -0.00 0.01 -0.19 -0.04 2.34 2.11 1aoxA1 GLU 318 HG3 -0.03 -0.03 -0.02 -0.04 2.34 2.22 1aoxA1 ALA 319 H -0.04 0.12 -0.12 -0.55 8.40 7.81 1aoxA1 ALA 319 HA -0.06 0.13 0.53 -0.75 4.34 4.20 1aoxA1 ALA 319 HB3 -0.03 0.03 0.07 -0.04 1.41 1.44 1aoxA1 ALA 320 H -0.04 0.12 -0.39 -0.55 8.40 7.54 1aoxA1 ALA 320 HA -0.02 0.13 0.44 -0.75 4.34 4.14 1aoxA1 ALA 320 HB3 -0.02 0.02 0.10 -0.04 1.41 1.47 1aoxA1 LEU 321 H -0.09 0.31 -0.60 -0.55 8.37 7.45 1aoxA1 LEU 321 HA -0.18 0.06 0.39 -0.75 4.35 3.86 1aoxA1 LEU 321 HB2 -0.16 0.31 0.12 -0.04 1.64 1.88 1aoxA1 LEU 321 HB3 -0.29 0.00 -0.11 -0.04 1.64 1.20 1aoxA1 LEU 321 HG -0.26 -0.07 -0.05 -0.04 1.64 1.22 1aoxA1 LEU 321 HD13 -0.38 0.00 -0.06 -0.04 0.93 0.45 1aoxA1 LEU 321 HD23 -0.85 0.00 -0.10 -0.04 0.89 -0.10 1aoxA1 LEU 322 H 0.00 0.25 -0.13 -0.55 8.37 7.95 1aoxA1 LEU 322 HA 0.13 0.06 0.35 -0.75 4.35 4.13 1aoxA1 LEU 322 HB2 0.00 0.06 0.12 -0.04 1.64 1.78 1aoxA1 LEU 322 HB3 0.01 0.04 -0.06 -0.04 1.64 1.59 1aoxA1 LEU 322 HG 0.01 0.02 -0.00 -0.04 1.64 1.63 1aoxA1 LEU 322 HD13 -0.01 -0.00 -0.08 -0.04 0.93 0.80 1aoxA1 LEU 322 HD23 -0.01 0.01 -0.06 -0.04 0.89 0.79 1aoxA1 GLU 323 H 0.02 0.20 -0.42 -0.55 8.60 7.85 1aoxA1 GLU 323 HA 0.02 0.10 0.51 -0.75 4.29 4.17 1aoxA1 GLU 323 HB2 0.02 0.02 0.11 -0.04 2.09 2.19 1aoxA1 GLU 323 HB3 0.01 -0.01 0.07 -0.04 1.99 2.02 1aoxA1 GLU 323 HG2 0.00 -0.10 0.04 -0.04 2.34 2.24 1aoxA1 GLU 323 HG3 0.01 0.30 0.02 -0.04 2.34 2.63 1aoxA1 LYS 324 H 0.06 0.63 -0.36 -0.55 8.42 8.20 1aoxA1 LYS 324 HA 0.08 0.13 0.74 -0.75 4.32 4.51 1aoxA1 LYS 324 HB2 -0.01 0.05 0.08 -0.04 1.87 1.95 1aoxA1 LYS 324 HB3 -0.04 0.00 -0.06 -0.04 1.79 1.66 1aoxA1 LYS 324 HG2 0.09 -0.07 -0.08 -0.04 1.46 1.36 1aoxA1 LYS 324 HG3 0.16 0.02 0.01 -0.04 1.46 1.60 1aoxA1 LYS 324 HD2 0.12 0.06 -0.12 -0.04 1.69 1.71 1aoxA1 LYS 324 HD3 0.07 -0.02 -0.09 -0.04 1.68 1.60 1aoxA1 LYS 324 HE2 0.22 -0.08 -0.01 -0.04 2.99 3.08 1aoxA1 LYS 324 HE3 0.40 0.05 -0.01 -0.04 2.99 3.39 1aoxA1 ALA 325 H 0.11 0.32 -0.21 -0.55 8.40 8.08 1aoxA1 ALA 325 HA 0.03 0.06 0.34 -0.75 4.34 4.02 1aoxA1 ALA 325 HB3 -0.04 0.03 -0.03 -0.04 1.41 1.34 1aoxA1 GLY 326 H 0.01 0.16 -0.20 -0.55 8.43 7.86 1aoxA1 GLY 326 HA2 -0.07 0.17 0.48 -0.51 4.01 4.09 1aoxA1 GLY 326 HA3 -0.03 0.07 0.25 -0.51 4.01 3.80 1aoxA1 THR 327 H 0.03 0.15 -0.20 -0.55 8.28 7.72 1aoxA1 THR 327 HA 0.04 0.06 0.41 -0.75 4.39 4.15 1aoxA1 THR 327 HB 0.09 -0.01 0.07 -0.04 4.32 4.43 1aoxA1 THR 327 HG23 0.16 0.03 0.04 -0.04 1.22 1.41 1aoxA1 LEU 328 H -0.02 0.22 -0.61 -0.55 8.37 7.41 1aoxA1 LEU 328 HA -0.16 0.11 0.43 -0.75 4.35 3.98 1aoxA1 LEU 328 HB2 -0.29 0.13 0.04 -0.04 1.64 1.47 1aoxA1 LEU 328 HB3 -0.00 0.09 0.05 -0.04 1.64 1.74 1aoxA1 LEU 328 HG -0.24 0.00 -0.16 -0.04 1.64 1.20 1aoxA1 LEU 328 HD13 -0.73 -0.01 -0.04 -0.04 0.93 0.11 1aoxA1 LEU 328 HD23 -0.51 -0.03 -0.12 -0.04 0.89 0.19 1aoxA1 GLY 329 H -0.04 0.35 -0.12 -0.55 8.43 8.07 1aoxA1 GLY 329 HA2 -0.26 0.03 0.33 -0.51 4.01 3.59 1aoxA1 GLY 329 HA3 -0.34 0.15 0.34 -0.51 4.01 3.65 1aoxA1 GLU 330 H -0.17 0.52 -0.07 -0.55 8.60 8.33 1aoxA1 GLU 330 HA -0.25 0.03 0.36 -0.75 4.29 3.68 1aoxA1 GLU 330 HB2 0.05 -0.03 0.09 -0.04 2.09 2.16 1aoxA1 GLU 330 HB3 -0.08 0.02 0.09 -0.04 1.99 1.98 1aoxA1 GLU 330 HG2 -0.00 0.01 0.08 -0.04 2.34 2.39 1aoxA1 GLU 330 HG3 0.05 0.06 -0.20 -0.04 2.34 2.21 1aoxA1 GLN 331 H -0.00 0.31 -0.68 -0.55 8.47 7.55 1aoxA1 GLN 331 HA 0.13 0.04 0.59 -0.75 4.36 4.38 1aoxA1 GLN 331 HB2 0.16 0.09 0.17 -0.04 2.15 2.53 1aoxA1 GLN 331 HB3 0.42 -0.03 -0.00 -0.04 2.02 2.37 1aoxA1 GLN 331 HG2 0.22 0.16 0.07 -0.04 2.40 2.81 1aoxA1 GLN 331 HG3 0.36 0.05 0.04 -0.04 2.39 2.80 1aoxA1 GLN 331 HE21 0.04 -0.05 -0.01 -0.04 6.97 6.91 1aoxA1 GLN 331 HE22 0.07 -0.03 0.00 -0.04 7.69 7.69 1aoxA1 ILE 332 H -0.04 0.47 -0.16 -0.55 8.25 7.98 1aoxA1 ILE 332 HA 0.19 0.03 0.46 -0.75 4.18 4.10 1aoxA1 ILE 332 HB -0.07 0.20 0.20 -0.04 1.89 2.19 1aoxA1 ILE 332 HG12 -0.05 -0.05 -0.06 -0.04 1.49 1.29 1aoxA1 ILE 332 HG13 -0.38 0.07 -0.05 -0.04 1.21 0.80 1aoxA1 ILE 332 HG23 0.13 -0.02 -0.17 -0.04 0.93 0.82 1aoxA1 ILE 332 HD13 0.04 -0.03 -0.14 -0.04 0.88 0.71 1aoxA1 PHE 333 H 0.15 0.43 -0.05 -0.55 8.34 8.31 1aoxA1 PHE 333 HA 0.02 0.01 0.36 -0.75 4.62 4.25 1aoxA1 PHE 333 HB2 0.02 0.03 0.16 -0.04 3.15 3.32 1aoxA1 PHE 333 HB3 0.02 -0.02 -0.10 -0.04 3.06 2.92 1aoxA1 PHE 333 HD2 -0.01 -0.03 -0.02 -0.04 7.28 7.18 1aoxA1 PHE 333 HE2 -0.04 -0.10 0.03 -0.04 7.38 7.24 1aoxA1 PHE 333 HZ -0.05 -0.05 0.00 -0.04 7.32 7.19 1aoxA1 SER 334 H 0.21 0.48 -0.29 -0.55 8.46 8.32 1aoxA1 SER 334 HA 0.12 -0.04 0.38 -0.75 4.49 4.19 1aoxA1 SER 334 HB2 0.11 -0.02 0.14 -0.04 3.95 4.15 1aoxA1 SER 334 HB3 0.13 0.07 0.15 -0.04 3.93 4.24 1aoxA1 ILE 335 H 0.19 0.21 -0.93 -0.55 8.25 7.17 1aoxA1 ILE 335 HA 0.18 -0.09 0.27 -0.75 4.18 3.80 1aoxA1 ILE 335 HB 0.24 0.02 0.10 -0.04 1.89 2.21 1aoxA1 ILE 335 HG12 0.16 -0.05 -0.10 -0.04 1.49 1.46 1aoxA1 ILE 335 HG13 0.11 -0.07 -0.33 -0.04 1.21 0.87 1aoxA1 ILE 335 HG23 0.13 0.01 0.01 -0.04 0.93 1.03 1aoxA1 ILE 335 HD13 0.17 -0.04 -0.13 -0.04 0.88 0.84 1aoxA1 GLU 336 H 0.12 0.21 0.18 -0.55 8.60 8.56 1aoxA1 GLU 336 HA 0.06 0.09 0.76 -0.75 4.29 4.44 1aoxA1 GLU 336 HB2 0.06 0.26 0.01 -0.04 2.09 2.38 1aoxA1 GLU 336 HB3 0.06 -0.09 0.09 -0.04 1.99 2.01 1aoxA1 GLU 336 HG2 0.04 -0.04 0.05 -0.04 2.34 2.34 1aoxA1 GLU 336 HG3 0.04 0.06 0.09 -0.04 2.34 2.49 1aoxA1 GLY 337 H 0.04 0.22 0.04 -0.55 8.43 8.19 1aoxA1 GLY 337 HA2 0.04 0.04 0.33 -0.51 4.01 3.91 1aoxA1 GLY 337 HA3 0.05 0.07 0.58 -0.51 4.01 4.20 1aoxA1 GLY 338 H 0.02 0.17 0.06 -0.55 8.43 8.13 1aoxA1 GLY 338 HA2 0.01 0.07 0.43 -0.51 4.01 4.01 1aoxA1 GLY 338 HA3 0.00 0.03 0.41 -0.51 4.01 3.94 1aoxA1 THR 339 H 0.02 0.48 -0.49 -0.55 8.28 7.75 1aoxA1 THR 339 HA 0.01 0.56 0.80 -0.75 4.39 5.02 1aoxA1 THR 339 HB 0.03 -0.06 -0.36 -0.04 4.32 3.90 1aoxA1 THR 339 HG23 0.03 -0.04 -0.05 -0.04 1.22 1.11