============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 48 rings ring int. center anis. iso. HIS 3 0.900 -22.221 15.070 54.611 -99.200 -91.000 TRP 14 1.040 -8.903 -3.928 52.795 -99.200 -91.000 TRP6 14 1.020 -6.809 -3.679 53.828 -99.200 -91.000 PHE 19 1.000 -9.176 8.158 46.430 -99.200 -91.000 TYR 24 0.840 -17.271 14.579 53.218 -99.200 -91.000 HIS 26 0.900 -12.153 22.842 54.432 -99.200 -91.000 TYR 34 0.840 -6.551 14.500 67.212 -99.200 -91.000 PHE 37 1.000 -0.147 7.993 66.870 -99.200 -91.000 PHE 46 1.000 3.915 4.652 73.564 -99.200 -91.000 PHE 53 1.000 -0.414 12.594 66.333 -99.200 -91.000 TYR 56 0.840 6.185 14.566 62.998 -99.200 -91.000 HIS 63 0.900 8.421 19.245 55.169 -99.200 -91.000 TYR 64 0.840 3.796 12.129 52.574 -99.200 -91.000 HIS 65 0.900 7.428 17.081 46.619 -99.200 -91.000 TYR 70 0.840 0.139 5.614 44.366 -99.200 -91.000 HIS 71 0.900 4.790 7.357 44.925 -99.200 -91.000 HIS 75 0.900 0.782 5.552 48.659 -99.200 -91.000 HIS 84 0.900 -6.362 1.602 63.240 -99.200 -91.000 PHE 96 1.000 3.099 -7.262 65.745 -99.200 -91.000 PHE 106 1.000 7.213 8.662 63.035 -99.200 -91.000 HIS 111 0.900 4.712 4.740 52.816 -99.200 -91.000 HIS 115 0.900 8.065 9.187 45.536 -99.200 -91.000 PHE 122 1.000 13.910 10.831 35.934 -99.200 -91.000 TYR 134 0.840 20.071 9.359 51.436 -99.200 -91.000 HIS 143 0.900 14.683 13.176 50.804 -99.200 -91.000 HIS 144 0.900 10.344 8.599 50.705 -99.200 -91.000 PHE 149 1.000 13.277 8.561 62.809 -99.200 -91.000 HIS 156 0.900 7.804 24.060 67.146 -99.200 -91.000 PHE 160 1.000 7.872 9.070 68.012 -99.200 -91.000 HIS 187 0.900 7.308 -8.264 45.882 -99.200 -91.000 TYR 214 0.840 13.557 -6.109 66.689 -99.200 -91.000 HIS 226 0.900 6.434 -5.063 50.021 -99.200 -91.000 TYR 240 0.840 -6.884 -1.988 41.319 -99.200 -91.000 TRP 243 1.040 -6.142 3.975 46.029 -99.200 -91.000 TRP6 243 1.020 -5.164 5.911 46.932 -99.200 -91.000 PHE 251 1.000 4.416 3.809 38.061 -99.200 -91.000 PHE 252 1.000 0.718 6.358 31.051 -99.200 -91.000 HIS 272 0.900 3.351 9.291 22.841 -99.200 -91.000 PHE 283 1.000 1.466 -3.546 41.097 -99.200 -91.000 TYR 286 0.840 4.793 -12.909 36.004 -99.200 -91.000 HIS 289 0.900 -3.341 -14.264 43.963 -99.200 -91.000 TRP 292 1.040 -1.972 -7.916 49.507 -99.200 -91.000 TRP6 292 1.020 -2.807 -7.423 51.650 -99.200 -91.000 TRP 295 1.040 -1.325 -10.198 55.594 -99.200 -91.000 TRP6 295 1.020 0.281 -9.609 57.213 -99.200 -91.000 TRP 316 1.040 -14.162 -4.154 35.851 -99.200 -91.000 TRP6 316 1.020 -12.962 -2.164 35.459 -99.200 -91.000 TYR 317 0.840 -7.859 -2.161 36.123 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xotA1 GLU 163 HA -0.03 0.03 0.15 -0.75 4.29 3.69 1xotA1 GLU 163 HB2 -0.04 -0.07 0.15 -0.04 2.09 2.09 1xotA1 GLU 163 HB3 -0.01 0.12 0.09 -0.04 1.99 2.15 1xotA1 GLU 163 HG2 -0.03 0.15 0.03 -0.04 2.34 2.45 1xotA1 GLU 163 HG3 -0.12 -0.34 -0.11 -0.04 2.34 1.72 1xotA1 ASP 164 H -0.12 0.15 0.11 -0.55 8.40 7.99 1xotA1 ASP 164 HA -0.11 0.12 0.48 -0.75 4.63 4.36 1xotA1 ASP 164 HB2 -0.35 -0.05 0.18 -0.04 2.71 2.44 1xotA1 ASP 164 HB3 -0.29 0.04 -0.02 -0.04 2.70 2.39 1xotA1 HIS 165 H -0.41 0.13 -0.01 -0.55 8.41 7.58 1xotA1 HIS 165 HA -0.25 0.06 0.34 -0.75 4.63 4.03 1xotA1 HIS 165 HB2 -1.08 0.03 0.03 -0.04 3.26 2.20 1xotA1 HIS 165 HB3 -1.31 0.04 -0.02 -0.04 3.20 1.87 1xotA1 HIS 165 HD2 -0.20 0.03 0.04 -0.04 6.97 6.79 1xotA1 HIS 165 HE1 -0.05 0.03 -0.00 -0.04 7.75 7.67 1xotA1 LEU 166 H -0.16 0.15 -0.45 -0.55 8.37 7.37 1xotA1 LEU 166 HA 0.11 0.02 0.41 -0.75 4.35 4.13 1xotA1 LEU 166 HB2 0.08 0.01 0.00 -0.04 1.64 1.68 1xotA1 LEU 166 HB3 0.01 0.28 0.03 -0.04 1.64 1.91 1xotA1 LEU 166 HG 0.06 -0.03 -0.23 -0.04 1.64 1.40 1xotA1 LEU 166 HD13 0.11 -0.02 -0.05 -0.04 0.93 0.93 1xotA1 LEU 166 HD23 0.05 0.04 -0.11 -0.04 0.89 0.84 1xotA1 ALA 167 H -0.04 0.50 -0.10 -0.55 8.40 8.21 1xotA1 ALA 167 HA 0.01 0.04 0.43 -0.75 4.34 4.07 1xotA1 ALA 167 HB3 -0.02 0.03 0.10 -0.04 1.41 1.47 1xotA1 LYS 168 H -0.04 0.54 -0.09 -0.55 8.42 8.27 1xotA1 LYS 168 HA -0.00 0.03 0.43 -0.75 4.32 4.03 1xotA1 LYS 168 HB2 -0.04 -0.01 0.07 -0.04 1.87 1.85 1xotA1 LYS 168 HB3 -0.01 0.10 0.10 -0.04 1.79 1.94 1xotA1 LYS 168 HG2 0.03 -0.00 -0.14 -0.04 1.46 1.30 1xotA1 LYS 168 HG3 0.01 -0.01 0.03 -0.04 1.46 1.45 1xotA1 LYS 168 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.62 1xotA1 LYS 168 HD3 0.04 -0.01 -0.02 -0.04 1.68 1.65 1xotA1 LYS 168 HE2 0.03 0.00 -0.04 -0.04 2.99 2.94 1xotA1 LYS 168 HE3 0.03 -0.00 -0.02 -0.04 2.99 2.95 1xotA1 GLU 169 H 0.03 0.38 -0.38 -0.55 8.60 8.08 1xotA1 GLU 169 HA 0.07 0.00 0.36 -0.75 4.29 3.97 1xotA1 GLU 169 HB2 0.16 0.16 0.11 -0.04 2.09 2.48 1xotA1 GLU 169 HB3 0.13 0.11 0.07 -0.04 1.99 2.26 1xotA1 GLU 169 HG2 0.18 -0.08 -0.12 -0.04 2.34 2.28 1xotA1 GLU 169 HG3 0.09 -0.03 -0.03 -0.04 2.34 2.32 1xotA1 LEU 170 H 0.04 0.39 -0.33 -0.55 8.37 7.93 1xotA1 LEU 170 HA 0.05 0.04 0.46 -0.75 4.35 4.15 1xotA1 LEU 170 HB2 0.03 0.10 0.12 -0.04 1.64 1.85 1xotA1 LEU 170 HB3 0.03 -0.06 0.07 -0.04 1.64 1.64 1xotA1 LEU 170 HG 0.06 0.10 -0.02 -0.04 1.64 1.74 1xotA1 LEU 170 HD13 0.05 -0.02 -0.09 -0.04 0.93 0.84 1xotA1 LEU 170 HD23 0.04 -0.01 -0.04 -0.04 0.89 0.84 1xotA1 GLU 171 H 0.03 0.35 -0.42 -0.55 8.60 8.02 1xotA1 GLU 171 HA 0.03 0.04 0.51 -0.75 4.29 4.11 1xotA1 GLU 171 HB2 0.03 0.22 0.12 -0.04 2.09 2.42 1xotA1 GLU 171 HB3 0.03 -0.06 0.02 -0.04 1.99 1.93 1xotA1 GLU 171 HG2 0.02 -0.04 0.05 -0.04 2.34 2.32 1xotA1 GLU 171 HG3 0.01 0.16 0.09 -0.04 2.34 2.57 1xotA1 ASP 172 H 0.05 0.30 -0.38 -0.55 8.40 7.82 1xotA1 ASP 172 HA 0.06 0.12 0.55 -0.75 4.63 4.61 1xotA1 ASP 172 HB2 0.05 0.10 0.06 -0.04 2.71 2.88 1xotA1 ASP 172 HB3 0.06 -0.11 0.03 -0.04 2.70 2.64 1xotA1 LEU 173 H 0.06 0.46 -0.59 -0.55 8.37 7.75 1xotA1 LEU 173 HA 0.08 0.02 0.35 -0.75 4.35 4.04 1xotA1 LEU 173 HB2 0.05 0.17 0.13 -0.04 1.64 1.95 1xotA1 LEU 173 HB3 0.09 -0.02 0.04 -0.04 1.64 1.71 1xotA1 LEU 173 HG 0.11 0.02 -0.26 -0.04 1.64 1.47 1xotA1 LEU 173 HD13 0.01 -0.01 0.02 -0.04 0.93 0.92 1xotA1 LEU 173 HD23 -0.01 -0.02 -0.17 -0.04 0.89 0.64 1xotA1 ASN 174 H 0.11 0.13 -0.21 -0.55 8.53 8.02 1xotA1 ASN 174 HA 0.12 0.18 0.56 -0.75 4.76 4.88 1xotA1 ASN 174 HB2 0.07 -0.02 0.04 -0.04 2.88 2.93 1xotA1 ASN 174 HB3 0.04 0.04 0.15 -0.04 2.79 2.97 1xotA1 ASN 174 HD21 0.09 0.00 -0.01 -0.04 7.03 7.07 1xotA1 ASN 174 HD22 0.06 -0.00 0.01 -0.04 7.74 7.77 1xotA1 LYS 175 H 0.12 0.47 -0.63 -0.55 8.42 7.82 1xotA1 LYS 175 HA 0.15 0.20 0.90 -0.75 4.32 4.82 1xotA1 LYS 175 HB2 0.09 0.12 0.03 -0.04 1.87 2.07 1xotA1 LYS 175 HB3 0.11 -0.20 -0.03 -0.04 1.79 1.63 1xotA1 LYS 175 HG2 0.08 0.03 -0.06 -0.04 1.46 1.48 1xotA1 LYS 175 HG3 0.07 0.00 -0.29 -0.04 1.46 1.21 1xotA1 LYS 175 HD2 0.06 -0.03 -0.06 -0.04 1.69 1.62 1xotA1 LYS 175 HD3 0.06 -0.03 -0.04 -0.04 1.68 1.63 1xotA1 LYS 175 HE2 0.05 0.08 -0.06 -0.04 2.99 3.02 1xotA1 LYS 175 HE3 0.04 -0.02 -0.06 -0.04 2.99 2.91 1xotA1 TRP 176 H 0.34 0.17 0.16 -0.55 7.97 8.09 1xotA1 TRP 176 HA 0.03 0.15 0.44 -0.75 4.62 4.48 1xotA1 TRP 176 HB2 0.01 0.03 0.15 -0.04 3.23 3.38 1xotA1 TRP 176 HB3 -0.00 -0.04 0.02 -0.04 3.23 3.16 1xotA1 TRP 176 HD1 -0.06 -0.03 -0.04 -0.04 7.22 7.05 1xotA1 TRP 176 HE1 -0.23 0.12 -0.20 -0.04 10.20 9.85 1xotA1 TRP 176 HE3 0.03 -0.01 -0.03 -0.04 7.59 7.54 1xotA1 TRP 176 HZ2 -0.31 0.01 -0.02 -0.04 7.44 7.08 1xotA1 TRP 176 HZ3 0.07 0.18 0.06 -0.04 7.13 7.39 1xotA1 TRP 176 HH2 0.19 0.02 -0.05 -0.04 7.19 7.31 1xotA1 GLY 177 H 0.18 0.02 -0.22 -0.55 8.43 7.86 1xotA1 GLY 177 HA2 0.05 0.03 0.46 -0.51 4.01 4.04 1xotA1 GLY 177 HA3 0.08 -0.04 0.27 -0.51 4.01 3.81 1xotA1 LEU 178 H 0.03 0.43 -0.47 -0.55 8.37 7.81 1xotA1 LEU 178 HA 0.03 -0.02 0.39 -0.75 4.35 4.00 1xotA1 LEU 178 HB2 0.04 0.37 0.08 -0.04 1.64 2.10 1xotA1 LEU 178 HB3 -0.01 0.02 0.02 -0.04 1.64 1.63 1xotA1 LEU 178 HG 0.03 -0.14 -0.05 -0.04 1.64 1.43 1xotA1 LEU 178 HD13 0.04 -0.00 -0.22 -0.04 0.93 0.71 1xotA1 LEU 178 HD23 -0.01 -0.06 -0.32 -0.04 0.89 0.47 1xotA1 ASN 179 H 0.03 0.19 0.14 -0.55 8.53 8.35 1xotA1 ASN 179 HA 0.04 0.19 0.96 -0.75 4.76 5.20 1xotA1 ASN 179 HB2 0.03 0.16 0.09 -0.04 2.88 3.12 1xotA1 ASN 179 HB3 0.04 -0.01 0.26 -0.04 2.79 3.03 1xotA1 ASN 179 HD21 -0.04 0.02 -0.01 -0.04 7.03 6.95 1xotA1 ASN 179 HD22 -0.00 0.08 0.02 -0.04 7.74 7.80 1xotA1 ILE 180 H -0.02 0.36 -0.00 -0.55 8.25 8.04 1xotA1 ILE 180 HA -0.06 0.07 0.30 -0.75 4.18 3.74 1xotA1 ILE 180 HB -0.05 0.12 0.01 -0.04 1.89 1.93 1xotA1 ILE 180 HG12 -0.09 0.07 -0.17 -0.04 1.49 1.27 1xotA1 ILE 180 HG13 -0.15 -0.10 0.00 -0.04 1.21 0.92 1xotA1 ILE 180 HG23 -0.22 0.01 -0.08 -0.04 0.93 0.59 1xotA1 ILE 180 HD13 -0.05 0.04 -0.06 -0.04 0.88 0.76 1xotA1 PHE 181 H -0.04 0.10 -0.24 -0.55 8.34 7.60 1xotA1 PHE 181 HA -0.19 0.11 0.48 -0.75 4.62 4.26 1xotA1 PHE 181 HB2 -0.21 -0.02 0.02 -0.04 3.15 2.90 1xotA1 PHE 181 HB3 -0.22 0.06 -0.01 -0.04 3.06 2.85 1xotA1 PHE 181 HD2 -0.32 -0.02 0.02 -0.04 7.28 6.93 1xotA1 PHE 181 HE2 -0.94 0.05 -0.01 -0.04 7.38 6.43 1xotA1 PHE 181 HZ -2.10 0.02 -0.12 -0.04 7.32 5.08 1xotA1 ASN 182 H 0.01 0.25 -0.22 -0.55 8.53 8.03 1xotA1 ASN 182 HA -0.23 0.09 0.53 -0.75 4.76 4.39 1xotA1 ASN 182 HB2 0.04 0.16 0.16 -0.04 2.88 3.20 1xotA1 ASN 182 HB3 0.06 -0.00 0.02 -0.04 2.79 2.82 1xotA1 ASN 182 HD21 0.00 0.00 0.01 -0.04 7.03 7.01 1xotA1 ASN 182 HD22 0.04 0.04 0.06 -0.04 7.74 7.85 1xotA1 VAL 183 H -0.03 0.31 -0.07 -0.55 8.24 7.90 1xotA1 VAL 183 HA 0.09 0.06 0.48 -0.75 4.13 4.01 1xotA1 VAL 183 HB 0.05 0.03 0.02 -0.04 2.12 2.19 1xotA1 VAL 183 HG13 0.02 -0.00 -0.06 -0.04 0.97 0.88 1xotA1 VAL 183 HG23 -0.01 0.02 -0.16 -0.04 0.95 0.75 1xotA1 ALA 184 H -0.10 0.52 -0.22 -0.55 8.40 8.05 1xotA1 ALA 184 HA -0.07 -0.05 0.43 -0.75 4.34 3.90 1xotA1 ALA 184 HB3 -0.12 0.07 0.08 -0.04 1.41 1.40 1xotA1 GLY 185 H -0.22 0.32 -0.35 -0.55 8.43 7.63 1xotA1 GLY 185 HA2 -0.15 0.07 0.58 -0.51 4.01 3.99 1xotA1 GLY 185 HA3 -0.34 0.06 0.30 -0.51 4.01 3.52 1xotA1 TYR 186 H -0.22 0.39 -0.13 -0.55 8.29 7.77 1xotA1 TYR 186 HA -0.12 0.12 0.66 -0.75 4.56 4.47 1xotA1 TYR 186 HB2 -0.02 0.07 0.04 -0.04 3.06 3.11 1xotA1 TYR 186 HB3 -0.01 -0.08 0.08 -0.04 2.98 2.92 1xotA1 TYR 186 HD2 -0.02 0.03 -0.16 -0.04 7.15 6.96 1xotA1 TYR 186 HE2 -0.09 -0.01 -0.07 -0.04 6.85 6.64 1xotA1 SER 187 H -0.05 0.18 -0.47 -0.55 8.46 7.58 1xotA1 SER 187 HA -0.02 0.22 0.74 -0.75 4.49 4.68 1xotA1 SER 187 HB2 0.02 0.01 0.03 -0.04 3.95 3.97 1xotA1 SER 187 HB3 0.03 0.04 -0.08 -0.04 3.93 3.88 1xotA1 HIS 188 H -0.21 0.22 -0.37 -0.55 8.41 7.50 1xotA1 HIS 188 HA -0.00 0.05 0.25 -0.75 4.63 4.17 1xotA1 HIS 188 HB2 0.01 0.10 -0.18 -0.04 3.26 3.15 1xotA1 HIS 188 HB3 -0.00 -0.00 0.15 -0.04 3.20 3.30 1xotA1 HIS 188 HD2 0.02 0.01 -0.09 -0.04 6.97 6.86 1xotA1 HIS 188 HE1 0.02 -0.02 0.00 -0.04 7.75 7.71 1xotA1 ASN 189 H -0.01 0.32 -0.07 -0.55 8.53 8.22 1xotA1 ASN 189 HA -0.03 0.01 0.36 -0.75 4.76 4.35 1xotA1 ASN 189 HB2 0.01 -0.04 -0.12 -0.04 2.88 2.69 1xotA1 ASN 189 HB3 0.01 0.13 0.12 -0.04 2.79 3.01 1xotA1 ASN 189 HD21 -0.01 -0.05 0.05 -0.04 7.03 6.99 1xotA1 ASN 189 HD22 -0.00 0.05 0.10 -0.04 7.74 7.85 1xotA1 ARG 190 H -0.01 0.09 -0.34 -0.55 8.46 7.65 1xotA1 ARG 190 HA -0.03 0.10 0.63 -0.75 4.34 4.29 1xotA1 ARG 190 HB2 0.01 0.29 0.03 -0.04 1.90 2.19 1xotA1 ARG 190 HB3 -0.01 -0.18 0.17 -0.04 1.80 1.74 1xotA1 ARG 190 HG2 -0.01 0.10 0.07 -0.04 1.67 1.79 1xotA1 ARG 190 HG3 0.02 0.17 -0.18 -0.04 1.67 1.64 1xotA1 ARG 190 HD2 -0.01 -0.01 0.01 -0.04 3.22 3.18 1xotA1 ARG 190 HD3 -0.03 -0.12 0.05 -0.04 3.22 3.08 1xotA1 PRO 191 HA -0.04 0.13 0.20 -0.51 4.44 4.22 1xotA1 PRO 191 HB2 -0.10 0.06 -0.07 -0.04 2.28 2.13 1xotA1 PRO 191 HB3 -0.09 -0.01 0.03 -0.04 2.02 1.91 1xotA1 PRO 191 HG2 -0.11 -0.01 -0.19 -0.04 2.03 1.68 1xotA1 PRO 191 HG3 -0.11 0.01 -0.06 -0.04 2.03 1.84 1xotA1 PRO 191 HD2 -0.06 0.25 -0.30 -0.04 3.68 3.53 1xotA1 PRO 191 HD3 -0.06 0.04 -0.08 -0.04 3.65 3.50 1xotA1 LEU 192 H -0.09 0.05 -0.23 -0.55 8.37 7.55 1xotA1 LEU 192 HA -0.07 0.08 0.48 -0.75 4.35 4.08 1xotA1 LEU 192 HB2 -0.20 0.01 0.09 -0.04 1.64 1.50 1xotA1 LEU 192 HB3 -0.11 -0.02 0.07 -0.04 1.64 1.53 1xotA1 LEU 192 HG -0.08 0.01 -0.20 -0.04 1.64 1.33 1xotA1 LEU 192 HD13 -0.09 -0.02 -0.12 -0.04 0.93 0.66 1xotA1 LEU 192 HD23 -0.21 0.02 -0.04 -0.04 0.89 0.61 1xotA1 THR 193 H -0.05 0.07 -0.20 -0.55 8.28 7.55 1xotA1 THR 193 HA -0.07 0.02 0.23 -0.75 4.39 3.81 1xotA1 THR 193 HB -0.03 0.15 0.08 -0.04 4.32 4.47 1xotA1 THR 193 HG23 -0.09 -0.01 0.04 -0.04 1.22 1.12 1xotA1 ILE 195 HA 0.05 -0.12 0.32 -0.75 4.18 3.69 1xotA1 ILE 195 HB -0.00 0.11 0.15 -0.04 1.89 2.10 1xotA1 ILE 195 HG12 -0.00 0.03 0.01 -0.04 1.49 1.49 1xotA1 ILE 195 HG13 0.01 -0.04 0.02 -0.04 1.21 1.16 1xotA1 ILE 195 HG23 0.00 0.03 -0.06 -0.04 0.93 0.86 1xotA1 ILE 195 HD13 0.02 -0.02 0.03 -0.04 0.88 0.87 1xotA1 MET 196 H 0.10 0.65 -0.86 -0.55 8.47 7.82 1xotA1 MET 196 HA 0.23 -0.01 0.34 -0.75 4.52 4.33 1xotA1 MET 196 HB2 0.09 0.15 0.13 -0.04 2.15 2.48 1xotA1 MET 196 HB3 0.30 -0.11 0.00 -0.04 2.03 2.18 1xotA1 MET 196 HG2 0.06 0.09 0.01 -0.04 2.63 2.75 1xotA1 MET 196 HG3 0.03 -0.04 -0.05 -0.04 2.56 2.47 1xotA1 MET 196 HE3 0.41 -0.03 -0.10 -0.04 2.10 2.34 1xotA1 TYR 197 H 0.31 0.59 0.29 -0.55 8.29 8.93 1xotA1 TYR 197 HA 0.33 0.01 0.45 -0.75 4.56 4.59 1xotA1 TYR 197 HB2 0.18 0.14 0.11 -0.04 3.06 3.45 1xotA1 TYR 197 HB3 0.11 0.02 -0.02 -0.04 2.98 3.05 1xotA1 TYR 197 HD2 0.18 0.02 -0.05 -0.04 7.15 7.26 1xotA1 TYR 197 HE2 0.06 -0.02 -0.02 -0.04 6.85 6.83 1xotA1 ALA 198 H 0.15 0.20 -0.33 -0.55 8.40 7.86 1xotA1 ALA 198 HA -0.07 0.01 0.32 -0.75 4.34 3.86 1xotA1 ALA 198 HB3 0.03 0.05 0.05 -0.04 1.41 1.50 1xotA1 ILE 199 H 0.03 0.58 -0.11 -0.55 8.25 8.20 1xotA1 ILE 199 HA -0.30 0.04 0.35 -0.75 4.18 3.52 1xotA1 ILE 199 HB 0.11 0.05 0.13 -0.04 1.89 2.14 1xotA1 ILE 199 HG12 -0.63 -0.00 -0.01 -0.04 1.49 0.80 1xotA1 ILE 199 HG13 -0.11 0.10 0.07 -0.04 1.21 1.23 1xotA1 ILE 199 HG23 -0.19 -0.01 -0.16 -0.04 0.93 0.53 1xotA1 ILE 199 HD13 0.01 -0.01 -0.16 -0.04 0.88 0.68 1xotA1 PHE 200 H 0.30 0.66 -0.12 -0.55 8.34 8.63 1xotA1 PHE 200 HA -0.07 -0.02 0.31 -0.75 4.62 4.09 1xotA1 PHE 200 HB2 -0.25 0.28 0.17 -0.04 3.15 3.32 1xotA1 PHE 200 HB3 -0.38 -0.15 -0.01 -0.04 3.06 2.48 1xotA1 PHE 200 HD2 -0.07 0.01 -0.06 -0.04 7.28 7.11 1xotA1 PHE 200 HE2 0.16 0.01 -0.10 -0.04 7.38 7.41 1xotA1 PHE 200 HZ 0.27 0.02 -0.03 -0.04 7.32 7.54 1xotA1 GLN 201 H -0.10 0.54 -0.29 -0.55 8.47 8.07 1xotA1 GLN 201 HA -0.11 -0.11 0.45 -0.75 4.36 3.85 1xotA1 GLN 201 HB2 -0.19 0.15 0.15 -0.04 2.15 2.22 1xotA1 GLN 201 HB3 -0.14 -0.03 -0.05 -0.04 2.02 1.76 1xotA1 GLN 201 HG2 -0.29 -0.12 0.02 -0.04 2.40 1.97 1xotA1 GLN 201 HG3 -0.65 0.22 0.07 -0.04 2.39 1.99 1xotA1 GLN 201 HE21 -0.18 -0.03 -0.06 -0.04 6.97 6.66 1xotA1 GLN 201 HE22 -0.32 0.08 -0.08 -0.04 7.69 7.32 1xotA1 GLU 202 H -0.07 0.64 0.05 -0.55 8.60 8.68 1xotA1 GLU 202 HA -0.02 0.01 0.51 -0.75 4.29 4.04 1xotA1 GLU 202 HB2 -0.01 -0.02 0.11 -0.04 2.09 2.14 1xotA1 GLU 202 HB3 -0.05 0.12 0.15 -0.04 1.99 2.17 1xotA1 GLU 202 HG2 0.15 -0.00 -0.09 -0.04 2.34 2.36 1xotA1 GLU 202 HG3 0.08 0.02 -0.33 -0.04 2.34 2.07 1xotA1 ARG 203 H -0.05 0.41 -0.34 -0.55 8.46 7.92 1xotA1 ARG 203 HA 0.01 0.16 0.72 -0.75 4.34 4.48 1xotA1 ARG 203 HB2 -0.11 0.12 0.03 -0.04 1.90 1.90 1xotA1 ARG 203 HB3 -0.06 -0.10 0.05 -0.04 1.80 1.65 1xotA1 ARG 203 HG2 0.07 0.01 -0.01 -0.04 1.67 1.70 1xotA1 ARG 203 HG3 0.12 0.03 -0.10 -0.04 1.67 1.67 1xotA1 ARG 203 HD2 -0.01 -0.02 -0.10 -0.04 3.22 3.05 1xotA1 ARG 203 HD3 0.03 -0.08 -0.06 -0.04 3.22 3.06 1xotA1 ASP 204 H -0.05 0.36 -0.35 -0.55 8.40 7.81 1xotA1 ASP 204 HA -0.04 -0.01 0.40 -0.75 4.63 4.22 1xotA1 ASP 204 HB2 -0.04 0.12 -0.37 -0.04 2.71 2.39 1xotA1 ASP 204 HB3 -0.05 -0.13 0.26 -0.04 2.70 2.74 1xotA1 LEU 205 H -0.09 0.51 -0.11 -0.55 8.37 8.14 1xotA1 LEU 205 HA 0.03 0.08 0.46 -0.75 4.35 4.16 1xotA1 LEU 205 HB2 -0.37 0.02 0.09 -0.04 1.64 1.34 1xotA1 LEU 205 HB3 -0.07 -0.02 -0.02 -0.04 1.64 1.49 1xotA1 LEU 205 HG -0.21 0.09 -0.13 -0.04 1.64 1.35 1xotA1 LEU 205 HD13 -0.88 -0.00 -0.11 -0.04 0.93 -0.10 1xotA1 LEU 205 HD23 0.10 -0.01 -0.03 -0.04 0.89 0.90 1xotA1 LEU 206 H 0.03 0.19 -0.17 -0.55 8.37 7.87 1xotA1 LEU 206 HA 0.09 0.08 0.39 -0.75 4.35 4.17 1xotA1 LEU 206 HB2 -0.01 -0.05 0.01 -0.04 1.64 1.54 1xotA1 LEU 206 HB3 0.01 0.17 -0.04 -0.04 1.64 1.73 1xotA1 LEU 206 HG -0.07 -0.04 -0.11 -0.04 1.64 1.37 1xotA1 LEU 206 HD13 -0.02 0.00 -0.05 -0.04 0.93 0.81 1xotA1 LEU 206 HD23 -0.48 0.02 -0.15 -0.04 0.89 0.25 1xotA1 LYS 207 H -0.01 0.08 -0.20 -0.55 8.42 7.74 1xotA1 LYS 207 HA -0.00 0.06 0.46 -0.75 4.32 4.08 1xotA1 LYS 207 HB2 -0.03 0.02 0.13 -0.04 1.87 1.95 1xotA1 LYS 207 HB3 -0.04 0.05 -0.02 -0.04 1.79 1.75 1xotA1 LYS 207 HG2 -0.01 0.01 0.03 -0.04 1.46 1.45 1xotA1 LYS 207 HG3 -0.01 -0.06 0.00 -0.04 1.46 1.36 1xotA1 LYS 207 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.65 1xotA1 LYS 207 HD3 -0.02 0.04 0.03 -0.04 1.68 1.69 1xotA1 LYS 207 HE2 -0.02 0.01 0.00 -0.04 2.99 2.95 1xotA1 LYS 207 HE3 -0.01 -0.02 0.00 -0.04 2.99 2.92 1xotA1 THR 208 H -0.09 0.57 -0.06 -0.55 8.28 8.16 1xotA1 THR 208 HA -0.21 0.00 0.34 -0.75 4.39 3.77 1xotA1 THR 208 HB -0.26 0.05 0.21 -0.04 4.32 4.27 1xotA1 THR 208 HG23 -1.13 -0.03 -0.14 -0.04 1.22 -0.12 1xotA1 PHE 209 H 0.04 0.49 -0.24 -0.55 8.34 8.07 1xotA1 PHE 209 HA 0.03 0.18 0.81 -0.75 4.62 4.90 1xotA1 PHE 209 HB2 0.10 0.12 0.05 -0.04 3.15 3.38 1xotA1 PHE 209 HB3 0.09 -0.05 0.08 -0.04 3.06 3.15 1xotA1 PHE 209 HD2 0.03 0.09 -0.01 -0.04 7.28 7.35 1xotA1 PHE 209 HE2 -0.01 -0.02 -0.09 -0.04 7.38 7.22 1xotA1 PHE 209 HZ -0.01 -0.23 -0.34 -0.04 7.32 6.70 1xotA1 ARG 210 H 0.04 0.38 -0.43 -0.55 8.46 7.89 1xotA1 ARG 210 HA 0.05 0.03 0.29 -0.75 4.34 3.95 1xotA1 ARG 210 HB2 0.07 0.07 -0.18 -0.04 1.90 1.81 1xotA1 ARG 210 HB3 0.05 -0.09 0.16 -0.04 1.80 1.88 1xotA1 ARG 210 HG2 0.02 -0.04 0.04 -0.04 1.67 1.65 1xotA1 ARG 210 HG3 0.01 0.14 -0.05 -0.04 1.67 1.73 1xotA1 ARG 210 HD2 0.02 -0.06 0.00 -0.04 3.22 3.15 1xotA1 ARG 210 HD3 0.01 -0.02 -0.00 -0.04 3.22 3.17 1xotA1 ILE 211 H 0.10 0.52 -0.05 -0.55 8.25 8.27 1xotA1 ILE 211 HA 0.07 0.13 0.77 -0.75 4.18 4.40 1xotA1 ILE 211 HB 0.06 -0.13 0.07 -0.04 1.89 1.85 1xotA1 ILE 211 HG12 0.14 0.27 -0.03 -0.04 1.49 1.83 1xotA1 ILE 211 HG13 0.23 -0.07 -0.25 -0.04 1.21 1.08 1xotA1 ILE 211 HG23 0.06 0.01 -0.13 -0.04 0.93 0.83 1xotA1 ILE 211 HD13 0.25 -0.05 -0.10 -0.04 0.88 0.94 1xotA1 SER 212 H 0.06 0.19 0.09 -0.55 8.46 8.26 1xotA1 SER 212 HA 0.06 0.09 0.42 -0.75 4.49 4.31 1xotA1 SER 212 HB2 0.05 0.14 0.08 -0.04 3.95 4.18 1xotA1 SER 212 HB3 0.06 0.01 0.14 -0.04 3.93 4.10 1xotA1 SER 213 H 0.09 0.20 0.16 -0.55 8.46 8.36 1xotA1 SER 213 HA 0.22 0.11 0.39 -0.75 4.49 4.46 1xotA1 SER 213 HB2 0.11 -0.01 0.16 -0.04 3.95 4.17 1xotA1 SER 213 HB3 0.10 0.04 -0.03 -0.04 3.93 4.00 1xotA1 ASP 214 H 0.07 0.07 -0.16 -0.55 8.40 7.83 1xotA1 ASP 214 HA 0.03 0.09 0.30 -0.75 4.63 4.30 1xotA1 ASP 214 HB2 0.05 -0.07 0.08 -0.04 2.71 2.73 1xotA1 ASP 214 HB3 0.04 0.08 -0.03 -0.04 2.70 2.75 1xotA1 THR 215 H 0.07 0.03 -0.17 -0.55 8.28 7.66 1xotA1 THR 215 HA 0.06 0.21 0.35 -0.75 4.39 4.26 1xotA1 THR 215 HB 0.07 0.07 -0.02 -0.04 4.32 4.40 1xotA1 THR 215 HG23 -0.01 0.06 -0.50 -0.04 1.22 0.73 1xotA1 PHE 216 H 0.20 0.50 -0.38 -0.55 8.34 8.11 1xotA1 PHE 216 HA -0.07 0.03 0.32 -0.75 4.62 4.15 1xotA1 PHE 216 HB2 -0.04 0.03 -0.05 -0.04 3.15 3.05 1xotA1 PHE 216 HB3 0.02 0.10 0.08 -0.04 3.06 3.22 1xotA1 PHE 216 HD2 -0.08 0.01 -0.09 -0.04 7.28 7.07 1xotA1 PHE 216 HE2 -0.44 -0.01 -0.19 -0.04 7.38 6.69 1xotA1 PHE 216 HZ -0.63 0.03 -0.14 -0.04 7.32 6.53 1xotA1 ILE 217 H 0.06 0.55 -0.03 -0.55 8.25 8.29 1xotA1 ILE 217 HA -0.19 0.01 0.47 -0.75 4.18 3.72 1xotA1 ILE 217 HB -0.05 0.06 0.16 -0.04 1.89 2.01 1xotA1 ILE 217 HG12 -0.07 0.34 0.09 -0.04 1.49 1.81 1xotA1 ILE 217 HG13 -0.25 -0.05 -0.00 -0.04 1.21 0.87 1xotA1 ILE 217 HG23 -0.11 -0.01 -0.07 -0.04 0.93 0.70 1xotA1 ILE 217 HD13 -0.41 -0.03 -0.02 -0.04 0.88 0.37 1xotA1 THR 218 H -0.01 0.60 -0.02 -0.55 8.28 8.29 1xotA1 THR 218 HA -0.02 -0.03 0.40 -0.75 4.39 3.99 1xotA1 THR 218 HB 0.04 0.22 0.25 -0.04 4.32 4.79 1xotA1 THR 218 HG23 0.11 -0.02 -0.04 -0.04 1.22 1.22 1xotA1 TYR 219 H 0.02 0.61 -0.15 -0.55 8.29 8.21 1xotA1 TYR 219 HA -0.12 0.03 0.40 -0.75 4.56 4.12 1xotA1 TYR 219 HB2 -0.16 0.15 0.22 -0.04 3.06 3.22 1xotA1 TYR 219 HB3 -0.27 0.04 0.19 -0.04 2.98 2.90 1xotA1 TYR 219 HD2 -0.20 0.10 -0.12 -0.04 7.15 6.89 1xotA1 TYR 219 HE2 -0.04 -0.03 -0.21 -0.04 6.85 6.52 1xotA1 MET 220 H -0.23 0.58 -0.04 -0.55 8.47 8.24 1xotA1 MET 220 HA -0.19 0.02 0.38 -0.75 4.52 3.99 1xotA1 MET 220 HB2 -0.35 0.08 0.17 -0.04 2.15 2.01 1xotA1 MET 220 HB3 -0.19 -0.12 -0.05 -0.04 2.03 1.63 1xotA1 MET 220 HG2 -1.15 0.12 0.04 -0.04 2.63 1.60 1xotA1 MET 220 HG3 -0.45 -0.02 -0.02 -0.04 2.56 2.02 1xotA1 MET 220 HE3 -0.17 0.00 -0.05 -0.04 2.10 1.84 1xotA1 MET 221 H -0.14 0.73 -0.15 -0.55 8.47 8.37 1xotA1 MET 221 HA -0.07 -0.03 0.54 -0.75 4.52 4.21 1xotA1 MET 221 HB2 -0.07 0.21 0.19 -0.04 2.15 2.44 1xotA1 MET 221 HB3 -0.05 -0.03 -0.00 -0.04 2.03 1.91 1xotA1 MET 221 HG2 -0.04 -0.02 0.05 -0.04 2.63 2.58 1xotA1 MET 221 HG3 -0.07 -0.05 0.04 -0.04 2.56 2.44 1xotA1 MET 221 HE3 -0.02 -0.00 -0.02 -0.04 2.10 2.02 1xotA1 THR 222 H -0.13 0.60 -0.04 -0.55 8.28 8.16 1xotA1 THR 222 HA -0.00 -0.01 0.42 -0.75 4.39 4.05 1xotA1 THR 222 HB -0.26 0.16 0.20 -0.04 4.32 4.38 1xotA1 THR 222 HG23 -0.01 -0.02 -0.04 -0.04 1.22 1.10 1xotA1 LEU 223 H -0.35 0.71 -0.05 -0.55 8.37 8.14 1xotA1 LEU 223 HA -0.16 0.03 0.42 -0.75 4.35 3.88 1xotA1 LEU 223 HB2 -0.57 0.08 0.08 -0.04 1.64 1.18 1xotA1 LEU 223 HB3 -0.19 0.04 0.12 -0.04 1.64 1.57 1xotA1 LEU 223 HG 0.12 -0.05 -0.24 -0.04 1.64 1.43 1xotA1 LEU 223 HD13 -0.12 -0.00 -0.01 -0.04 0.93 0.75 1xotA1 LEU 223 HD23 0.01 0.01 -0.17 -0.04 0.89 0.70 1xotA1 GLU 224 H -0.06 0.65 -0.15 -0.55 8.60 8.50 1xotA1 GLU 224 HA 0.08 -0.08 0.50 -0.75 4.29 4.04 1xotA1 GLU 224 HB2 -0.06 -0.04 0.18 -0.04 2.09 2.13 1xotA1 GLU 224 HB3 -0.04 0.18 0.27 -0.04 1.99 2.36 1xotA1 GLU 224 HG2 -0.02 0.11 0.00 -0.04 2.34 2.39 1xotA1 GLU 224 HG3 -0.03 -0.08 0.11 -0.04 2.34 2.30 1xotA1 ASP 225 H 0.01 0.56 -0.16 -0.55 8.40 8.26 1xotA1 ASP 225 HA 0.01 0.01 0.53 -0.75 4.63 4.43 1xotA1 ASP 225 HB2 -0.01 0.14 0.12 -0.04 2.71 2.92 1xotA1 ASP 225 HB3 -0.08 -0.09 0.13 -0.04 2.70 2.62 1xotA1 HIS 226 H 0.15 0.48 -0.45 -0.55 8.41 8.04 1xotA1 HIS 226 HA 0.03 0.08 0.76 -0.75 4.63 4.76 1xotA1 HIS 226 HB2 -0.10 0.15 0.16 -0.04 3.26 3.43 1xotA1 HIS 226 HB3 -0.11 -0.13 0.09 -0.04 3.20 3.00 1xotA1 HIS 226 HD2 0.00 -0.05 0.02 -0.04 6.97 6.89 1xotA1 HIS 226 HE1 -0.04 -0.06 -0.06 -0.04 7.75 7.55 1xotA1 TYR 227 H 0.21 0.48 -0.10 -0.55 8.29 8.33 1xotA1 TYR 227 HA -0.10 -0.07 0.79 -0.75 4.56 4.42 1xotA1 TYR 227 HB2 -0.03 0.27 0.26 -0.04 3.06 3.51 1xotA1 TYR 227 HB3 -0.04 -0.20 -0.01 -0.04 2.98 2.69 1xotA1 TYR 227 HD2 -0.06 0.17 -0.16 -0.04 7.15 7.05 1xotA1 TYR 227 HE2 -0.12 0.04 -0.18 -0.04 6.85 6.55 1xotA1 HIS 228 H -0.22 0.20 0.19 -0.55 8.41 8.03 1xotA1 HIS 228 HA 0.04 0.15 0.54 -0.75 4.63 4.61 1xotA1 HIS 228 HB2 0.07 -0.03 0.12 -0.04 3.26 3.38 1xotA1 HIS 228 HB3 0.04 -0.10 0.02 -0.04 3.20 3.11 1xotA1 HIS 228 HD2 0.01 0.08 -0.21 -0.04 6.97 6.80 1xotA1 HIS 228 HE1 0.05 -0.06 -0.18 -0.04 7.75 7.52 1xotA1 SER 229 H 0.10 0.23 0.23 -0.55 8.46 8.47 1xotA1 SER 229 HA 0.06 0.07 0.39 -0.75 4.49 4.26 1xotA1 SER 229 HB2 0.03 0.00 0.14 -0.04 3.95 4.08 1xotA1 SER 229 HB3 0.04 0.06 0.14 -0.04 3.93 4.12 1xotA1 ASP 230 H 0.09 0.02 -0.32 -0.55 8.40 7.64 1xotA1 ASP 230 HA 0.04 0.18 0.62 -0.75 4.63 4.72 1xotA1 ASP 230 HB2 0.03 0.01 0.11 -0.04 2.71 2.82 1xotA1 ASP 230 HB3 0.02 -0.01 0.03 -0.04 2.70 2.69 1xotA1 VAL 231 H 0.12 0.40 -0.43 -0.55 8.24 7.78 1xotA1 VAL 231 HA 0.09 0.05 0.64 -0.75 4.13 4.16 1xotA1 VAL 231 HB 0.13 0.23 0.02 -0.04 2.12 2.47 1xotA1 VAL 231 HG13 0.11 -0.07 -0.10 -0.04 0.97 0.86 1xotA1 VAL 231 HG23 0.21 0.02 -0.21 -0.04 0.95 0.93 1xotA1 ALA 232 H 0.07 0.10 0.11 -0.55 8.40 8.14 1xotA1 ALA 232 HA 0.05 0.17 0.28 -0.75 4.34 4.09 1xotA1 ALA 232 HB3 0.04 -0.00 0.10 -0.04 1.41 1.50 1xotA1 TYR 233 H 0.09 -0.05 -0.06 -0.55 8.29 7.72 1xotA1 TYR 233 HA -0.00 0.24 0.91 -0.75 4.56 4.95 1xotA1 TYR 233 HB2 -0.20 -0.02 -0.34 -0.04 3.06 2.46 1xotA1 TYR 233 HB3 -0.34 -0.04 0.06 -0.04 2.98 2.62 1xotA1 TYR 233 HD2 -0.80 -0.01 -0.03 -0.04 7.15 6.28 1xotA1 TYR 233 HE2 -0.58 0.02 0.01 -0.04 6.85 6.26 1xotA1 HIS 234 H 0.03 0.00 -0.05 -0.55 8.41 7.84 1xotA1 HIS 234 HA -0.32 0.14 0.52 -0.75 4.63 4.22 1xotA1 HIS 234 HB2 -0.35 -0.07 0.18 -0.04 3.26 2.98 1xotA1 HIS 234 HB3 -0.31 0.10 0.20 -0.04 3.20 3.16 1xotA1 HIS 234 HD2 -0.22 0.09 -0.01 -0.04 6.97 6.78 1xotA1 HIS 234 HE1 0.02 -0.02 -0.03 -0.04 7.75 7.67 1xotA1 ASN 235 H -0.07 0.33 -0.08 -0.55 8.53 8.16 1xotA1 ASN 235 HA 0.15 0.22 0.69 -0.75 4.76 5.06 1xotA1 ASN 235 HB2 0.01 -0.14 0.05 -0.04 2.88 2.76 1xotA1 ASN 235 HB3 0.06 0.35 -0.09 -0.04 2.79 3.07 1xotA1 ASN 235 HD21 0.03 0.18 -0.22 -0.04 7.03 6.99 1xotA1 ASN 235 HD22 0.04 0.80 -0.13 -0.04 7.74 8.41 1xotA1 SER 236 H -0.07 0.30 0.07 -0.55 8.46 8.21 1xotA1 SER 236 HA -0.91 0.11 0.40 -0.75 4.49 3.33 1xotA1 SER 236 HB2 -0.27 -0.08 0.14 -0.04 3.95 3.70 1xotA1 SER 236 HB3 -0.19 0.23 0.21 -0.04 3.93 4.14 1xotA1 LEU 237 H -0.11 0.14 -0.32 -0.55 8.37 7.54 1xotA1 LEU 237 HA -0.13 0.05 0.38 -0.75 4.35 3.90 1xotA1 LEU 237 HB2 -0.11 0.04 0.05 -0.04 1.64 1.58 1xotA1 LEU 237 HB3 -0.03 0.05 0.03 -0.04 1.64 1.64 1xotA1 LEU 237 HG -0.14 -0.01 -0.23 -0.04 1.64 1.22 1xotA1 LEU 237 HD13 -0.27 -0.03 -0.10 -0.04 0.93 0.49 1xotA1 LEU 237 HD23 -0.62 0.01 -0.05 -0.04 0.89 0.18 1xotA1 HIS 238 H -0.04 0.18 -0.14 -0.55 8.41 7.86 1xotA1 HIS 238 HA -0.37 0.03 0.50 -0.75 4.63 4.03 1xotA1 HIS 238 HB2 -0.69 0.13 0.21 -0.04 3.26 2.86 1xotA1 HIS 238 HB3 -0.35 0.08 0.21 -0.04 3.20 3.10 1xotA1 HIS 238 HD2 -0.07 0.00 -0.19 -0.04 6.97 6.67 1xotA1 HIS 238 HE1 -0.07 0.15 0.07 -0.04 7.75 7.85 1xotA1 ALA 239 H -0.30 0.31 -0.19 -0.55 8.40 7.69 1xotA1 ALA 239 HA -0.11 0.10 0.39 -0.75 4.34 3.97 1xotA1 ALA 239 HB3 -0.48 0.04 0.05 -0.04 1.41 0.98 1xotA1 ALA 240 H -0.22 0.57 -0.17 -0.55 8.40 8.02 1xotA1 ALA 240 HA -0.10 0.05 0.43 -0.75 4.34 3.96 1xotA1 ALA 240 HB3 -0.11 0.03 -0.09 -0.04 1.41 1.20 1xotA1 ASP 241 H -0.17 0.46 -0.22 -0.55 8.40 7.91 1xotA1 ASP 241 HA -0.09 0.00 0.45 -0.75 4.63 4.24 1xotA1 ASP 241 HB2 0.15 -0.06 0.08 -0.04 2.71 2.84 1xotA1 ASP 241 HB3 -0.36 0.12 0.17 -0.04 2.70 2.59 1xotA1 VAL 242 H -0.34 0.46 -0.25 -0.55 8.24 7.56 1xotA1 VAL 242 HA -0.24 0.09 0.30 -0.75 4.13 3.52 1xotA1 VAL 242 HB -0.28 0.14 0.11 -0.04 2.12 2.06 1xotA1 VAL 242 HG13 -0.42 -0.03 -0.18 -0.04 0.97 0.30 1xotA1 VAL 242 HG23 -0.53 0.05 -0.04 -0.04 0.95 0.39 1xotA1 ALA 243 H -0.12 0.55 -0.17 -0.55 8.40 8.11 1xotA1 ALA 243 HA -0.01 0.01 0.41 -0.75 4.34 4.00 1xotA1 ALA 243 HB3 -0.00 0.03 -0.00 -0.04 1.41 1.40 1xotA1 GLN 244 H -0.05 0.53 -0.22 -0.55 8.47 8.19 1xotA1 GLN 244 HA 0.09 0.03 0.45 -0.75 4.36 4.18 1xotA1 GLN 244 HB2 -0.01 0.05 0.11 -0.04 2.15 2.26 1xotA1 GLN 244 HB3 -0.05 0.05 0.06 -0.04 2.02 2.05 1xotA1 GLN 244 HG2 0.12 0.02 0.11 -0.04 2.40 2.61 1xotA1 GLN 244 HG3 0.03 -0.08 0.02 -0.04 2.39 2.32 1xotA1 GLN 244 HE21 0.06 0.25 -0.00 -0.04 6.97 7.24 1xotA1 GLN 244 HE22 0.13 0.52 0.15 -0.04 7.69 8.45 1xotA1 SER 245 H -0.09 0.44 -0.27 -0.55 8.46 8.00 1xotA1 SER 245 HA -0.06 0.05 0.48 -0.75 4.49 4.21 1xotA1 SER 245 HB2 -0.10 0.09 0.10 -0.04 3.95 4.00 1xotA1 SER 245 HB3 -0.08 -0.07 0.03 -0.04 3.93 3.76 1xotA1 THR 246 H 0.02 0.46 -0.30 -0.55 8.28 7.91 1xotA1 THR 246 HA 0.04 0.01 0.45 -0.75 4.39 4.13 1xotA1 THR 246 HB 0.02 0.15 0.17 -0.04 4.32 4.62 1xotA1 THR 246 HG23 -0.00 -0.00 -0.23 -0.04 1.22 0.95 1xotA1 HIS 247 H 0.17 0.52 -0.16 -0.55 8.41 8.39 1xotA1 HIS 247 HA 0.05 -0.04 0.30 -0.75 4.63 4.18 1xotA1 HIS 247 HB2 0.05 -0.03 0.08 -0.04 3.26 3.32 1xotA1 HIS 247 HB3 0.05 0.24 0.16 -0.04 3.20 3.61 1xotA1 HIS 247 HD2 0.06 0.27 -0.08 -0.04 6.97 7.17 1xotA1 HIS 247 HE1 0.02 -0.02 -0.09 -0.04 7.75 7.62 1xotA1 VAL 248 H 0.15 0.34 -0.44 -0.55 8.24 7.74 1xotA1 VAL 248 HA -0.09 0.07 0.39 -0.75 4.13 3.75 1xotA1 VAL 248 HB 0.48 0.09 0.05 -0.04 2.12 2.69 1xotA1 VAL 248 HG13 0.29 -0.02 -0.16 -0.04 0.97 1.05 1xotA1 VAL 248 HG23 0.19 0.06 -0.27 -0.04 0.95 0.90 1xotA1 LEU 249 H 0.22 0.50 -0.19 -0.55 8.37 8.35 1xotA1 LEU 249 HA 0.20 -0.02 0.33 -0.75 4.35 4.10 1xotA1 LEU 249 HB2 0.09 0.10 0.20 -0.04 1.64 1.99 1xotA1 LEU 249 HB3 0.11 -0.09 -0.00 -0.04 1.64 1.62 1xotA1 LEU 249 HG 0.38 0.11 0.07 -0.04 1.64 2.16 1xotA1 LEU 249 HD13 -0.09 -0.03 -0.04 -0.04 0.93 0.73 1xotA1 LEU 249 HD23 0.13 -0.03 -0.01 -0.04 0.89 0.93 1xotA1 LEU 250 H 0.08 0.54 -0.29 -0.55 8.37 8.14 1xotA1 LEU 250 HA 0.17 -0.01 0.41 -0.75 4.35 4.17 1xotA1 LEU 250 HB2 0.05 0.17 -0.01 -0.04 1.64 1.80 1xotA1 LEU 250 HB3 0.09 -0.09 -0.00 -0.04 1.64 1.60 1xotA1 LEU 250 HG 0.02 0.06 -0.05 -0.04 1.64 1.63 1xotA1 LEU 250 HD13 0.04 -0.03 -0.12 -0.04 0.93 0.78 1xotA1 LEU 250 HD23 -0.10 -0.03 -0.03 -0.04 0.89 0.68 1xotA1 SER 251 H 0.04 0.42 -0.60 -0.55 8.46 7.77 1xotA1 SER 251 HA 0.04 0.10 0.75 -0.75 4.49 4.63 1xotA1 SER 251 HB2 -0.04 0.20 0.11 -0.04 3.95 4.17 1xotA1 SER 251 HB3 -0.00 -0.10 0.14 -0.04 3.93 3.93 1xotA1 THR 252 H 0.12 0.38 -0.28 -0.55 8.28 7.95 1xotA1 THR 252 HA 0.05 0.06 0.48 -0.75 4.39 4.23 1xotA1 THR 252 HB 0.09 -0.11 0.05 -0.04 4.32 4.30 1xotA1 THR 252 HG23 -0.01 -0.09 0.04 -0.04 1.22 1.12 1xotA1 PRO 253 HA -0.00 0.09 0.48 -0.51 4.44 4.49 1xotA1 PRO 253 HB2 -0.02 0.08 0.03 -0.04 2.28 2.32 1xotA1 PRO 253 HB3 -0.01 0.02 0.14 -0.04 2.02 2.13 1xotA1 PRO 253 HG2 -0.01 -0.00 0.14 -0.04 2.03 2.12 1xotA1 PRO 253 HG3 -0.00 0.05 0.15 -0.04 2.03 2.18 1xotA1 PRO 253 HD2 -0.00 0.02 0.29 -0.04 3.68 3.95 1xotA1 PRO 253 HD3 0.01 0.24 0.30 -0.04 3.65 4.16 1xotA1 ALA 254 H -0.04 0.06 -0.23 -0.55 8.40 7.65 1xotA1 ALA 254 HA -0.06 0.30 0.61 -0.75 4.34 4.43 1xotA1 ALA 254 HB3 -0.12 0.03 0.07 -0.04 1.41 1.35 1xotA1 LEU 255 H -0.01 0.31 -0.38 -0.55 8.37 7.75 1xotA1 LEU 255 HA -0.11 0.16 0.86 -0.75 4.35 4.51 1xotA1 LEU 255 HB2 0.13 0.18 0.03 -0.04 1.64 1.93 1xotA1 LEU 255 HB3 0.01 -0.12 0.16 -0.04 1.64 1.64 1xotA1 LEU 255 HG -0.02 -0.09 -0.14 -0.04 1.64 1.35 1xotA1 LEU 255 HD13 0.35 0.02 -0.02 -0.04 0.93 1.24 1xotA1 LEU 255 HD23 -0.06 0.01 -0.11 -0.04 0.89 0.68 1xotA1 ASP 256 H -0.03 0.35 -0.41 -0.55 8.40 7.75 1xotA1 ASP 256 HA 0.01 0.02 0.45 -0.75 4.63 4.36 1xotA1 ASP 256 HB2 -0.00 0.06 0.10 -0.04 2.71 2.82 1xotA1 ASP 256 HB3 -0.02 0.10 0.13 -0.04 2.70 2.86 1xotA1 ALA 257 H 0.01 0.17 0.24 -0.55 8.40 8.27 1xotA1 ALA 257 HA 0.00 0.01 0.32 -0.75 4.34 3.92 1xotA1 ALA 257 HB3 -0.02 0.05 0.06 -0.04 1.41 1.46 1xotA1 VAL 258 H -0.12 0.30 -0.20 -0.55 8.24 7.67 1xotA1 VAL 258 HA -0.17 0.12 0.55 -0.75 4.13 3.88 1xotA1 VAL 258 HB -0.58 0.10 0.07 -0.04 2.12 1.67 1xotA1 VAL 258 HG13 -0.66 -0.04 -0.16 -0.04 0.97 0.07 1xotA1 VAL 258 HG23 -0.20 0.03 -0.21 -0.04 0.95 0.53 1xotA1 PHE 259 H -0.10 0.13 0.07 -0.55 8.34 7.89 1xotA1 PHE 259 HA 0.03 0.06 0.75 -0.75 4.62 4.71 1xotA1 PHE 259 HB2 0.03 0.06 0.06 -0.04 3.15 3.26 1xotA1 PHE 259 HB3 0.04 -0.07 0.01 -0.04 3.06 3.00 1xotA1 PHE 259 HD2 0.03 0.02 0.02 -0.04 7.28 7.31 1xotA1 PHE 259 HE2 0.04 0.03 -0.00 -0.04 7.38 7.40 1xotA1 PHE 259 HZ 0.05 -0.01 -0.04 -0.04 7.32 7.29 1xotA1 THR 260 H 0.21 0.05 0.16 -0.55 8.28 8.15 1xotA1 THR 260 HA 0.09 0.25 0.65 -0.75 4.39 4.64 1xotA1 THR 260 HB 0.10 -0.01 0.16 -0.04 4.32 4.52 1xotA1 THR 260 HG23 0.09 0.06 0.05 -0.04 1.22 1.38 1xotA1 ASP 261 H 0.10 0.24 0.14 -0.55 8.40 8.34 1xotA1 ASP 261 HA 0.12 0.15 0.38 -0.75 4.63 4.52 1xotA1 ASP 261 HB2 0.19 -0.02 0.05 -0.04 2.71 2.89 1xotA1 ASP 261 HB3 0.18 0.06 0.05 -0.04 2.70 2.95 1xotA1 LEU 262 H 0.19 0.07 -0.26 -0.55 8.37 7.82 1xotA1 LEU 262 HA -0.08 0.14 0.48 -0.75 4.35 4.13 1xotA1 LEU 262 HB2 0.12 0.03 0.06 -0.04 1.64 1.81 1xotA1 LEU 262 HB3 0.07 -0.03 0.03 -0.04 1.64 1.67 1xotA1 LEU 262 HG -0.07 0.01 -0.14 -0.04 1.64 1.39 1xotA1 LEU 262 HD13 -0.31 0.03 0.03 -0.04 0.93 0.63 1xotA1 LEU 262 HD23 -0.03 0.01 0.01 -0.04 0.89 0.84 1xotA1 GLU 263 H 0.10 0.13 -0.25 -0.55 8.60 8.03 1xotA1 GLU 263 HA 0.01 0.06 0.41 -0.75 4.29 4.02 1xotA1 GLU 263 HB2 0.17 0.06 0.13 -0.04 2.09 2.41 1xotA1 GLU 263 HB3 -0.02 0.06 0.04 -0.04 1.99 2.03 1xotA1 GLU 263 HG2 0.13 0.04 -0.02 -0.04 2.34 2.45 1xotA1 GLU 263 HG3 0.13 -0.13 0.02 -0.04 2.34 2.32 1xotA1 ILE 264 H 0.06 0.35 -0.30 -0.55 8.25 7.81 1xotA1 ILE 264 HA -0.04 0.07 0.36 -0.75 4.18 3.82 1xotA1 ILE 264 HB 0.06 0.03 0.12 -0.04 1.89 2.06 1xotA1 ILE 264 HG12 0.08 0.04 -0.05 -0.04 1.49 1.52 1xotA1 ILE 264 HG13 0.12 -0.04 -0.12 -0.04 1.21 1.12 1xotA1 ILE 264 HG23 0.01 0.01 -0.12 -0.04 0.93 0.79 1xotA1 ILE 264 HD13 0.11 0.00 -0.13 -0.04 0.88 0.82 1xotA1 LEU 265 H 0.02 0.75 0.01 -0.55 8.37 8.61 1xotA1 LEU 265 HA -0.06 0.01 0.37 -0.75 4.35 3.92 1xotA1 LEU 265 HB2 -0.14 0.04 0.11 -0.04 1.64 1.61 1xotA1 LEU 265 HB3 -0.22 0.06 0.14 -0.04 1.64 1.58 1xotA1 LEU 265 HG -0.05 -0.02 -0.29 -0.04 1.64 1.24 1xotA1 LEU 265 HD13 0.29 -0.00 -0.02 -0.04 0.93 1.16 1xotA1 LEU 265 HD23 -0.67 -0.01 -0.07 -0.04 0.89 0.10 1xotA1 ALA 266 H -0.03 0.46 -0.42 -0.55 8.40 7.86 1xotA1 ALA 266 HA 0.07 0.02 0.34 -0.75 4.34 4.02 1xotA1 ALA 266 HB3 -0.00 0.01 0.04 -0.04 1.41 1.42 1xotA1 ALA 267 H -0.01 0.52 -0.14 -0.55 8.40 8.23 1xotA1 ALA 267 HA 0.01 0.02 0.37 -0.75 4.34 3.98 1xotA1 ALA 267 HB3 -0.08 0.01 0.07 -0.04 1.41 1.37 1xotA1 ILE 268 H 0.08 0.52 -0.20 -0.55 8.25 8.10 1xotA1 ILE 268 HA 0.09 0.07 0.43 -0.75 4.18 4.01 1xotA1 ILE 268 HB 0.13 0.06 0.05 -0.04 1.89 2.08 1xotA1 ILE 268 HG12 0.11 0.03 -0.06 -0.04 1.49 1.53 1xotA1 ILE 268 HG13 0.07 -0.06 -0.14 -0.04 1.21 1.03 1xotA1 ILE 268 HG23 0.26 -0.01 -0.15 -0.04 0.93 0.99 1xotA1 ILE 268 HD13 0.01 0.03 -0.12 -0.04 0.88 0.76 1xotA1 PHE 269 H 0.36 0.57 -0.05 -0.55 8.34 8.67 1xotA1 PHE 269 HA 0.21 -0.00 0.46 -0.75 4.62 4.53 1xotA1 PHE 269 HB2 0.33 0.01 0.09 -0.04 3.15 3.54 1xotA1 PHE 269 HB3 0.13 0.06 0.10 -0.04 3.06 3.31 1xotA1 PHE 269 HD2 0.07 0.00 -0.12 -0.04 7.28 7.19 1xotA1 PHE 269 HE2 -0.43 0.00 -0.11 -0.04 7.38 6.80 1xotA1 PHE 269 HZ -0.25 0.11 -0.14 -0.04 7.32 7.00 1xotA1 ALA 270 H 0.18 0.72 -0.23 -0.55 8.40 8.52 1xotA1 ALA 270 HA -0.02 -0.01 0.38 -0.75 4.34 3.94 1xotA1 ALA 270 HB3 0.08 0.01 0.02 -0.04 1.41 1.49 1xotA1 ALA 271 H 0.02 0.54 -0.16 -0.55 8.40 8.25 1xotA1 ALA 271 HA -0.12 -0.00 0.41 -0.75 4.34 3.87 1xotA1 ALA 271 HB3 -0.04 0.03 0.01 -0.04 1.41 1.37 1xotA1 ALA 272 H -0.01 0.51 -0.25 -0.55 8.40 8.11 1xotA1 ALA 272 HA 0.01 0.02 0.22 -0.75 4.34 3.84 1xotA1 ALA 272 HB3 -0.03 0.00 0.03 -0.04 1.41 1.37 1xotA1 ILE 273 H -0.15 0.41 -0.24 -0.55 8.25 7.72 1xotA1 ILE 273 HA -0.01 0.14 0.91 -0.75 4.18 4.47 1xotA1 ILE 273 HB -0.15 -0.03 0.09 -0.04 1.89 1.77 1xotA1 ILE 273 HG12 -0.25 0.14 0.05 -0.04 1.49 1.38 1xotA1 ILE 273 HG13 -0.03 0.00 -0.46 -0.04 1.21 0.68 1xotA1 ILE 273 HG23 -0.60 0.06 -0.06 -0.04 0.93 0.29 1xotA1 ILE 273 HD13 -0.09 -0.02 -0.13 -0.04 0.88 0.59 1xotA1 HIS 274 H 0.19 0.51 -0.20 -0.55 8.41 8.37 1xotA1 HIS 274 HA 0.05 -0.02 0.21 -0.75 4.63 4.12 1xotA1 HIS 274 HB2 0.06 -0.08 0.09 -0.04 3.26 3.29 1xotA1 HIS 274 HB3 0.01 0.36 0.13 -0.04 3.20 3.67 1xotA1 HIS 274 HD2 0.14 -0.04 -0.06 -0.04 6.97 6.96 1xotA1 HIS 274 HE1 -0.18 -0.05 -0.10 -0.04 7.75 7.38 1xotA1 ASP 275 H -0.32 0.11 -0.49 -0.55 8.40 7.16 1xotA1 ASP 275 HA -1.51 0.15 0.66 -0.75 4.63 3.18 1xotA1 ASP 275 HB2 -0.12 0.01 -0.08 -0.04 2.71 2.48 1xotA1 ASP 275 HB3 -0.06 -0.08 0.12 -0.04 2.70 2.64 1xotA1 VAL 276 H -0.46 0.56 0.02 -0.55 8.24 7.81 1xotA1 VAL 276 HA -1.63 -0.06 0.25 -0.75 4.13 1.94 1xotA1 VAL 276 HB -0.43 0.03 0.16 -0.04 2.12 1.84 1xotA1 VAL 276 HG13 -0.17 0.02 0.06 -0.04 0.97 0.84 1xotA1 VAL 276 HG23 -0.41 0.01 -0.10 -0.04 0.95 0.41 1xotA1 ASP 277 H -0.52 0.17 0.14 -0.55 8.40 7.65 1xotA1 ASP 277 HA -0.28 0.19 0.49 -0.75 4.63 4.27 1xotA1 ASP 277 HB2 -0.00 -0.05 -0.18 -0.04 2.71 2.44 1xotA1 ASP 277 HB3 0.17 0.10 0.26 -0.04 2.70 3.19 1xotA1 HIS 278 H -0.20 0.18 0.07 -0.55 8.41 7.91 1xotA1 HIS 278 HA 0.07 0.06 0.50 -0.75 4.63 4.50 1xotA1 HIS 278 HB2 -0.19 0.43 0.24 -0.04 3.26 3.71 1xotA1 HIS 278 HB3 -0.07 -0.02 0.24 -0.04 3.20 3.30 1xotA1 HIS 278 HD2 -0.26 0.08 0.06 -0.04 6.97 6.80 1xotA1 HIS 278 HE1 -0.18 0.09 -0.06 -0.04 7.75 7.55 1xotA1 PRO 279 HA 0.33 0.19 0.69 -0.51 4.44 5.14 1xotA1 PRO 279 HB2 0.08 -0.02 0.06 -0.04 2.28 2.36 1xotA1 PRO 279 HB3 0.11 0.08 0.11 -0.04 2.02 2.28 1xotA1 PRO 279 HG2 -0.01 -0.11 0.04 -0.04 2.03 1.91 1xotA1 PRO 279 HG3 -0.04 -0.00 0.05 -0.04 2.03 2.00 1xotA1 PRO 279 HD2 -0.39 0.03 0.28 -0.04 3.68 3.55 1xotA1 PRO 279 HD3 -0.07 0.36 0.27 -0.04 3.65 4.17 1xotA1 GLY 280 H 0.60 0.12 -0.18 -0.55 8.43 8.42 1xotA1 GLY 280 HA2 0.15 -0.08 0.30 -0.51 4.01 3.87 1xotA1 GLY 280 HA3 0.12 0.19 0.54 -0.51 4.01 4.35 1xotA1 VAL 281 H 0.10 0.12 -0.20 -0.55 8.24 7.72 1xotA1 VAL 281 HA -0.06 0.18 0.80 -0.75 4.13 4.29 1xotA1 VAL 281 HB -0.24 -0.10 0.06 -0.04 2.12 1.81 1xotA1 VAL 281 HG13 -0.58 0.04 -0.11 -0.04 0.97 0.27 1xotA1 VAL 281 HG23 0.05 0.02 -0.16 -0.04 0.95 0.82 1xotA1 SER 282 H 0.01 0.12 0.13 -0.55 8.46 8.18 1xotA1 SER 282 HA 0.06 0.23 0.62 -0.75 4.49 4.65 1xotA1 SER 282 HB2 0.01 -0.01 0.16 -0.04 3.95 4.08 1xotA1 SER 282 HB3 -0.03 0.13 0.10 -0.04 3.93 4.10 1xotA1 ASN 283 H 0.02 0.20 0.20 -0.55 8.53 8.41 1xotA1 ASN 283 HA 0.01 0.09 0.44 -0.75 4.76 4.54 1xotA1 ASN 283 HB2 0.01 0.02 0.22 -0.04 2.88 3.09 1xotA1 ASN 283 HB3 0.00 0.10 0.07 -0.04 2.79 2.93 1xotA1 ASN 283 HD21 -0.03 -0.01 0.06 -0.04 7.03 7.01 1xotA1 ASN 283 HD22 0.00 0.09 0.11 -0.04 7.74 7.90 1xotA1 GLN 284 H 0.03 0.10 -0.05 -0.55 8.47 8.01 1xotA1 GLN 284 HA 0.02 0.13 0.34 -0.75 4.36 4.09 1xotA1 GLN 284 HB2 0.02 -0.01 0.12 -0.04 2.15 2.23 1xotA1 GLN 284 HB3 0.03 0.01 0.00 -0.04 2.02 2.02 1xotA1 GLN 284 HG2 0.01 0.05 0.02 -0.04 2.40 2.43 1xotA1 GLN 284 HG3 0.01 0.04 -0.01 -0.04 2.39 2.39 1xotA1 GLN 284 HE21 -0.00 0.06 0.02 -0.04 6.97 7.00 1xotA1 GLN 284 HE22 -0.01 0.04 0.04 -0.04 7.69 7.71 1xotA1 PHE 285 H 0.17 0.01 -0.36 -0.55 8.34 7.61 1xotA1 PHE 285 HA -0.01 0.15 0.54 -0.75 4.62 4.55 1xotA1 PHE 285 HB2 -0.01 -0.05 0.09 -0.04 3.15 3.15 1xotA1 PHE 285 HB3 -0.00 0.05 0.07 -0.04 3.06 3.14 1xotA1 PHE 285 HD2 0.00 -0.01 -0.16 -0.04 7.28 7.07 1xotA1 PHE 285 HE2 0.01 0.02 -0.07 -0.04 7.38 7.30 1xotA1 PHE 285 HZ 0.02 0.06 -0.06 -0.04 7.32 7.29 1xotA1 LEU 286 H 0.14 0.39 -0.12 -0.55 8.37 8.23 1xotA1 LEU 286 HA 0.04 0.08 0.45 -0.75 4.35 4.16 1xotA1 LEU 286 HB2 0.03 0.05 0.13 -0.04 1.64 1.82 1xotA1 LEU 286 HB3 0.02 -0.12 -0.02 -0.04 1.64 1.47 1xotA1 LEU 286 HG 0.13 0.11 -0.09 -0.04 1.64 1.75 1xotA1 LEU 286 HD13 -0.04 -0.03 -0.12 -0.04 0.93 0.70 1xotA1 LEU 286 HD23 0.09 -0.00 -0.05 -0.04 0.89 0.89 1xotA1 ILE 287 H 0.00 0.49 -0.09 -0.55 8.25 8.10 1xotA1 ILE 287 HA -0.02 0.03 0.42 -0.75 4.18 3.86 1xotA1 ILE 287 HB -0.01 0.03 0.16 -0.04 1.89 2.02 1xotA1 ILE 287 HG12 0.00 -0.03 0.05 -0.04 1.49 1.47 1xotA1 ILE 287 HG13 0.00 -0.05 0.06 -0.04 1.21 1.18 1xotA1 ILE 287 HG23 -0.01 0.02 -0.08 -0.04 0.93 0.81 1xotA1 ILE 287 HD13 0.00 -0.00 -0.02 -0.04 0.88 0.82 1xotA1 ASN 288 H -0.07 0.47 -0.11 -0.55 8.53 8.27 1xotA1 ASN 288 HA -0.07 0.06 0.40 -0.75 4.76 4.40 1xotA1 ASN 288 HB2 -0.16 0.01 0.16 -0.04 2.88 2.86 1xotA1 ASN 288 HB3 -0.12 -0.01 0.08 -0.04 2.79 2.70 1xotA1 ASN 288 HD21 -0.02 -0.04 0.02 -0.04 7.03 6.95 1xotA1 ASN 288 HD22 -0.04 0.03 0.01 -0.04 7.74 7.70 1xotA1 THR 289 H -0.22 0.21 -0.50 -0.55 8.28 7.22 1xotA1 THR 289 HA -0.17 0.25 0.95 -0.75 4.39 4.66 1xotA1 THR 289 HB -0.19 -0.00 0.16 -0.04 4.32 4.24 1xotA1 THR 289 HG23 -0.81 0.04 -0.03 -0.04 1.22 0.38 1xotA1 ASN 290 H -0.08 0.38 -0.32 -0.55 8.53 7.97 1xotA1 ASN 290 HA -0.04 0.03 0.33 -0.75 4.76 4.33 1xotA1 ASN 290 HB2 -0.04 0.10 0.03 -0.04 2.88 2.93 1xotA1 ASN 290 HB3 -0.03 -0.05 0.14 -0.04 2.79 2.80 1xotA1 ASN 290 HD21 -0.04 0.00 -0.08 -0.04 7.03 6.88 1xotA1 ASN 290 HD22 -0.03 -0.01 -0.10 -0.04 7.74 7.56 1xotA1 SER 291 H -0.05 0.22 -0.29 -0.55 8.46 7.79 1xotA1 SER 291 HA -0.02 0.15 0.47 -0.75 4.49 4.34 1xotA1 SER 291 HB2 0.00 -0.12 0.06 -0.04 3.95 3.86 1xotA1 SER 291 HB3 0.01 0.11 0.09 -0.04 3.93 4.10 1xotA1 GLU 292 H -0.01 0.18 0.18 -0.55 8.60 8.40 1xotA1 GLU 292 HA -0.03 0.16 0.31 -0.75 4.29 3.98 1xotA1 GLU 292 HB2 -0.02 -0.02 0.12 -0.04 2.09 2.13 1xotA1 GLU 292 HB3 -0.03 0.05 0.06 -0.04 1.99 2.02 1xotA1 GLU 292 HG2 -0.01 -0.02 0.13 -0.04 2.34 2.40 1xotA1 GLU 292 HG3 -0.01 0.03 0.07 -0.04 2.34 2.39 1xotA1 LEU 293 H -0.03 0.10 -0.10 -0.55 8.37 7.79 1xotA1 LEU 293 HA -0.04 0.17 0.41 -0.75 4.35 4.13 1xotA1 LEU 293 HB2 -0.05 -0.06 0.00 -0.04 1.64 1.50 1xotA1 LEU 293 HB3 0.04 0.02 -0.13 -0.04 1.64 1.53 1xotA1 LEU 293 HG -0.14 -0.01 0.00 -0.04 1.64 1.45 1xotA1 LEU 293 HD13 -0.36 0.02 -0.03 -0.04 0.93 0.52 1xotA1 LEU 293 HD23 -0.11 0.03 -0.00 -0.04 0.89 0.77 1xotA1 ALA 294 H -0.00 0.17 -0.38 -0.55 8.40 7.65 1xotA1 ALA 294 HA 0.05 -0.02 0.52 -0.75 4.34 4.14 1xotA1 ALA 294 HB3 -0.00 0.04 -0.15 -0.04 1.41 1.26 1xotA1 LEU 295 H -0.02 0.42 -0.22 -0.55 8.37 8.00 1xotA1 LEU 295 HA -0.02 0.06 0.54 -0.75 4.35 4.18 1xotA1 LEU 295 HB2 -0.03 0.08 0.11 -0.04 1.64 1.76 1xotA1 LEU 295 HB3 -0.03 -0.01 -0.00 -0.04 1.64 1.55 1xotA1 LEU 295 HG -0.02 0.00 -0.06 -0.04 1.64 1.52 1xotA1 LEU 295 HD13 -0.02 -0.00 -0.04 -0.04 0.93 0.82 1xotA1 LEU 295 HD23 -0.02 -0.01 0.02 -0.04 0.89 0.84 1xotA1 MET 296 H -0.07 0.22 -0.33 -0.55 8.47 7.75 1xotA1 MET 296 HA -0.15 0.09 0.39 -0.75 4.52 4.09 1xotA1 MET 296 HB2 -0.19 -0.01 0.08 -0.04 2.15 1.99 1xotA1 MET 296 HB3 -0.22 0.00 0.22 -0.04 2.03 1.99 1xotA1 MET 296 HG2 -1.60 0.01 -0.20 -0.04 2.63 0.80 1xotA1 MET 296 HG3 -0.63 0.00 -0.14 -0.04 2.56 1.75 1xotA1 MET 296 HE3 -0.12 -0.00 -0.01 -0.04 2.10 1.92 1xotA1 TYR 297 H 0.03 0.21 -0.26 -0.55 8.29 7.72 1xotA1 TYR 297 HA -0.01 0.21 0.66 -0.75 4.56 4.67 1xotA1 TYR 297 HB2 -0.02 0.02 0.10 -0.04 3.06 3.11 1xotA1 TYR 297 HB3 -0.02 0.05 0.05 -0.04 2.98 3.03 1xotA1 TYR 297 HD2 -0.01 0.02 0.02 -0.04 7.15 7.14 1xotA1 TYR 297 HE2 0.06 -0.02 -0.06 -0.04 6.85 6.79 1xotA1 ASN 298 H 0.02 0.24 -0.51 -0.55 8.53 7.74 1xotA1 ASN 298 HA 0.02 0.09 0.30 -0.75 4.76 4.42 1xotA1 ASN 298 HB2 0.04 0.12 -0.17 -0.04 2.88 2.83 1xotA1 ASN 298 HB3 0.02 -0.04 0.15 -0.04 2.79 2.88 1xotA1 ASN 298 HD21 -0.00 0.03 -0.08 -0.04 7.03 6.93 1xotA1 ASN 298 HD22 0.03 -0.01 -0.22 -0.04 7.74 7.51 1xotA1 ASP 299 H 0.04 0.27 -0.13 -0.55 8.40 8.04 1xotA1 ASP 299 HA 0.02 -0.12 0.23 -0.75 4.63 4.01 1xotA1 ASP 299 HB2 0.01 0.22 -0.07 -0.04 2.71 2.83 1xotA1 ASP 299 HB3 0.01 -0.09 0.16 -0.04 2.70 2.73 1xotA1 GLU 300 H 0.05 0.54 -0.59 -0.55 8.60 8.05 1xotA1 GLU 300 HA 0.01 0.07 0.95 -0.75 4.29 4.56 1xotA1 GLU 300 HB2 0.02 0.04 -0.04 -0.04 2.09 2.07 1xotA1 GLU 300 HB3 0.03 0.16 0.08 -0.04 1.99 2.23 1xotA1 GLU 300 HG2 0.01 0.02 -0.05 -0.04 2.34 2.29 1xotA1 GLU 300 HG3 -0.00 -0.02 -0.31 -0.04 2.34 1.96 1xotA1 SER 301 H -0.01 0.17 0.14 -0.55 8.46 8.20 1xotA1 SER 301 HA -0.04 -0.08 0.36 -0.75 4.49 3.98 1xotA1 SER 301 HB2 -0.06 0.21 -0.14 -0.04 3.95 3.93 1xotA1 SER 301 HB3 -0.07 -0.08 0.21 -0.04 3.93 3.95 1xotA1 VAL 302 H -0.04 0.05 -0.24 -0.55 8.24 7.46 1xotA1 VAL 302 HA -0.08 0.23 0.14 -0.75 4.13 3.66 1xotA1 VAL 302 HB -0.03 -0.13 0.04 -0.04 2.12 1.95 1xotA1 VAL 302 HG13 0.02 0.05 -0.35 -0.04 0.97 0.65 1xotA1 VAL 302 HG23 0.04 0.03 -0.22 -0.04 0.95 0.76 1xotA1 LEU 303 H -0.14 -0.02 -0.09 -0.55 8.37 7.58 1xotA1 LEU 303 HA -0.31 0.14 0.24 -0.75 4.35 3.67 1xotA1 LEU 303 HB2 -0.16 -0.09 0.07 -0.04 1.64 1.41 1xotA1 LEU 303 HB3 -0.41 0.16 -0.04 -0.04 1.64 1.31 1xotA1 LEU 303 HG -0.16 -0.14 -0.04 -0.04 1.64 1.26 1xotA1 LEU 303 HD13 -0.25 0.04 0.06 -0.04 0.93 0.73 1xotA1 LEU 303 HD23 -0.33 0.04 0.01 -0.04 0.89 0.57 1xotA1 GLU 304 H -0.19 -0.03 -0.27 -0.55 8.60 7.56 1xotA1 GLU 304 HA -0.11 0.19 0.34 -0.75 4.29 3.95 1xotA1 GLU 304 HB2 -0.07 -0.04 0.09 -0.04 2.09 2.03 1xotA1 GLU 304 HB3 -0.00 0.12 -0.09 -0.04 1.99 1.97 1xotA1 GLU 304 HG2 0.06 0.09 -0.04 -0.04 2.34 2.42 1xotA1 GLU 304 HG3 0.13 0.15 -0.05 -0.04 2.34 2.54 1xotA1 ASN 305 H -0.30 0.50 -0.12 -0.55 8.53 8.06 1xotA1 ASN 305 HA -0.19 0.02 0.45 -0.75 4.76 4.29 1xotA1 ASN 305 HB2 -0.75 0.24 0.19 -0.04 2.88 2.52 1xotA1 ASN 305 HB3 -1.27 -0.04 -0.01 -0.04 2.79 1.43 1xotA1 ASN 305 HD21 -0.07 -0.11 0.00 -0.04 7.03 6.82 1xotA1 ASN 305 HD22 -0.19 0.39 0.13 -0.04 7.74 8.03 1xotA1 HIS 306 H -0.38 0.34 -0.25 -0.55 8.41 7.57 1xotA1 HIS 306 HA -0.00 -0.02 0.47 -0.75 4.63 4.32 1xotA1 HIS 306 HB2 -0.03 -0.01 0.09 -0.04 3.26 3.27 1xotA1 HIS 306 HB3 -0.32 0.14 0.12 -0.04 3.20 3.10 1xotA1 HIS 306 HD2 -0.03 0.17 -0.12 -0.04 6.97 6.95 1xotA1 HIS 306 HE1 0.06 -0.03 -0.00 -0.04 7.75 7.74 1xotA1 HIS 307 H -0.42 0.51 -0.11 -0.55 8.41 7.84 1xotA1 HIS 307 HA -0.19 0.18 0.39 -0.75 4.63 4.26 1xotA1 HIS 307 HB2 -0.04 0.03 -0.02 -0.04 3.26 3.19 1xotA1 HIS 307 HB3 -0.11 0.10 -0.02 -0.04 3.20 3.12 1xotA1 HIS 307 HD2 -0.02 0.14 -0.00 -0.04 6.97 7.04 1xotA1 HIS 307 HE1 -0.27 -0.12 -0.19 -0.04 7.75 7.13 1xotA1 LEU 308 H 0.00 0.40 -0.37 -0.55 8.37 7.86 1xotA1 LEU 308 HA 0.17 0.02 0.29 -0.75 4.35 4.08 1xotA1 LEU 308 HB2 0.04 0.19 0.17 -0.04 1.64 1.99 1xotA1 LEU 308 HB3 0.17 -0.07 -0.04 -0.04 1.64 1.66 1xotA1 LEU 308 HG 0.12 0.03 -0.04 -0.04 1.64 1.71 1xotA1 LEU 308 HD13 0.05 -0.00 0.01 -0.04 0.93 0.94 1xotA1 LEU 308 HD23 0.28 0.01 -0.15 -0.04 0.89 0.99 1xotA1 ALA 309 H 0.01 0.46 -0.12 -0.55 8.40 8.20 1xotA1 ALA 309 HA 0.12 -0.00 0.35 -0.75 4.34 4.05 1xotA1 ALA 309 HB3 0.09 0.02 0.08 -0.04 1.41 1.56 1xotA1 VAL 310 H -0.18 0.64 -0.06 -0.55 8.24 8.09 1xotA1 VAL 310 HA -0.11 -0.02 0.38 -0.75 4.13 3.63 1xotA1 VAL 310 HB -0.22 0.16 0.07 -0.04 2.12 2.09 1xotA1 VAL 310 HG13 -0.22 -0.02 -0.14 -0.04 0.97 0.55 1xotA1 VAL 310 HG23 -0.48 0.03 0.02 -0.04 0.95 0.49 1xotA1 GLY 311 H -0.02 0.55 -0.31 -0.55 8.43 8.11 1xotA1 GLY 311 HA2 -0.04 -0.02 0.28 -0.51 4.01 3.72 1xotA1 GLY 311 HA3 -0.03 0.07 0.28 -0.51 4.01 3.82 1xotA1 PHE 312 H 0.27 0.61 -0.13 -0.55 8.34 8.54 1xotA1 PHE 312 HA 0.18 0.01 0.54 -0.75 4.62 4.60 1xotA1 PHE 312 HB2 0.08 0.19 0.12 -0.04 3.15 3.50 1xotA1 PHE 312 HB3 0.07 -0.07 -0.02 -0.04 3.06 3.00 1xotA1 PHE 312 HD2 0.11 0.12 0.01 -0.04 7.28 7.48 1xotA1 PHE 312 HE2 0.11 -0.03 -0.07 -0.04 7.38 7.34 1xotA1 PHE 312 HZ 0.10 -0.04 -0.05 -0.04 7.32 7.29 1xotA1 LYS 313 H 0.11 0.60 -0.18 -0.55 8.42 8.39 1xotA1 LYS 313 HA 0.08 -0.01 0.42 -0.75 4.32 4.06 1xotA1 LYS 313 HB2 0.04 0.28 0.14 -0.04 1.87 2.29 1xotA1 LYS 313 HB3 -0.02 0.01 0.04 -0.04 1.79 1.78 1xotA1 LYS 313 HG2 0.04 -0.04 0.06 -0.04 1.46 1.48 1xotA1 LYS 313 HG3 0.03 -0.03 -0.01 -0.04 1.46 1.41 1xotA1 LYS 313 HD2 0.01 -0.00 -0.05 -0.04 1.69 1.61 1xotA1 LYS 313 HD3 0.01 -0.00 -0.09 -0.04 1.68 1.55 1xotA1 LYS 313 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.96 1xotA1 LYS 313 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 1xotA1 LEU 314 H 0.01 0.45 -0.31 -0.55 8.37 7.98 1xotA1 LEU 314 HA -0.03 0.02 0.37 -0.75 4.35 3.95 1xotA1 LEU 314 HB2 -0.01 0.13 -0.00 -0.04 1.64 1.71 1xotA1 LEU 314 HB3 -0.20 -0.07 0.09 -0.04 1.64 1.42 1xotA1 LEU 314 HG -0.21 0.30 0.07 -0.04 1.64 1.76 1xotA1 LEU 314 HD13 -0.45 -0.02 -0.10 -0.04 0.93 0.32 1xotA1 LEU 314 HD23 -0.35 -0.03 -0.08 -0.04 0.89 0.39 1xotA1 LEU 315 H 0.12 0.42 -0.58 -0.55 8.37 7.79 1xotA1 LEU 315 HA 0.02 0.17 0.63 -0.75 4.35 4.42 1xotA1 LEU 315 HB2 0.10 0.19 0.03 -0.04 1.64 1.92 1xotA1 LEU 315 HB3 -0.04 -0.17 0.10 -0.04 1.64 1.50 1xotA1 LEU 315 HG 0.03 0.17 0.00 -0.04 1.64 1.80 1xotA1 LEU 315 HD13 -0.02 -0.02 -0.01 -0.04 0.93 0.84 1xotA1 LEU 315 HD23 -0.68 -0.02 0.05 -0.04 0.89 0.20 1xotA1 GLN 316 H 0.03 0.47 -0.36 -0.55 8.47 8.07 1xotA1 GLN 316 HA 0.02 0.10 0.43 -0.75 4.36 4.16 1xotA1 GLN 316 HB2 0.04 0.33 0.18 -0.04 2.15 2.66 1xotA1 GLN 316 HB3 0.03 -0.07 0.20 -0.04 2.02 2.13 1xotA1 GLN 316 HG2 0.05 -0.03 -0.09 -0.04 2.40 2.29 1xotA1 GLN 316 HG3 0.07 0.09 -0.03 -0.04 2.39 2.49 1xotA1 GLN 316 HE21 0.03 -0.03 -0.00 -0.04 6.97 6.92 1xotA1 GLN 316 HE22 0.03 -0.01 -0.02 -0.04 7.69 7.65 1xotA1 GLU 317 H -0.05 0.35 -0.72 -0.55 8.60 7.63 1xotA1 GLU 317 HA -0.01 0.10 0.75 -0.75 4.29 4.38 1xotA1 GLU 317 HB2 -0.06 0.09 -0.27 -0.04 2.09 1.80 1xotA1 GLU 317 HB3 -0.31 -0.01 -0.03 -0.04 1.99 1.60 1xotA1 GLU 317 HG2 0.09 0.04 -0.06 -0.04 2.34 2.37 1xotA1 GLU 317 HG3 0.04 -0.14 -0.05 -0.04 2.34 2.15 1xotA1 GLU 318 H 0.02 0.21 0.08 -0.55 8.60 8.37 1xotA1 GLU 318 HA 0.00 0.10 0.38 -0.75 4.29 4.01 1xotA1 GLU 318 HB2 0.08 -0.02 0.09 -0.04 2.09 2.20 1xotA1 GLU 318 HB3 0.04 0.05 0.09 -0.04 1.99 2.13 1xotA1 GLU 318 HG2 0.03 0.06 0.08 -0.04 2.34 2.47 1xotA1 GLU 318 HG3 0.05 -0.05 0.17 -0.04 2.34 2.46 1xotA1 HIS 319 H 0.15 0.09 -0.19 -0.55 8.41 7.92 1xotA1 HIS 319 HA 0.01 0.05 0.37 -0.75 4.63 4.31 1xotA1 HIS 319 HB2 0.01 0.01 0.11 -0.04 3.26 3.35 1xotA1 HIS 319 HB3 0.01 -0.03 0.07 -0.04 3.20 3.21 1xotA1 HIS 319 HD2 0.01 -0.07 -0.04 -0.04 6.97 6.82 1xotA1 HIS 319 HE1 0.00 0.03 -0.08 -0.04 7.75 7.66 1xotA1 CYS 320 H -0.22 0.63 -0.52 -0.55 8.50 7.85 1xotA1 CYS 320 HA -0.03 0.16 0.86 -0.75 4.58 4.82 1xotA1 CYS 320 HB2 -0.22 -0.01 0.04 -0.04 2.97 2.73 1xotA1 CYS 320 HB3 0.06 0.17 0.17 -0.04 2.97 3.33 1xotA1 ASP 321 H -0.07 0.38 0.07 -0.55 8.40 8.24 1xotA1 ASP 321 HA -0.17 0.07 0.58 -0.75 4.63 4.36 1xotA1 ASP 321 HB2 -0.04 0.16 0.05 -0.04 2.71 2.84 1xotA1 ASP 321 HB3 -0.03 -0.03 0.24 -0.04 2.70 2.83 1xotA1 ILE 322 H -0.49 0.38 0.29 -0.55 8.25 7.88 1xotA1 ILE 322 HA -0.16 0.06 0.40 -0.75 4.18 3.72 1xotA1 ILE 322 HB -0.27 -0.03 0.05 -0.04 1.89 1.60 1xotA1 ILE 322 HG12 -1.16 0.10 0.10 -0.04 1.49 0.49 1xotA1 ILE 322 HG13 -2.14 -0.03 -0.11 -0.04 1.21 -1.11 1xotA1 ILE 322 HG23 -0.19 0.05 -0.10 -0.04 0.93 0.65 1xotA1 ILE 322 HD13 -0.57 0.00 -0.05 -0.04 0.88 0.22 1xotA1 PHE 323 H -0.37 0.11 -0.27 -0.55 8.34 7.26 1xotA1 PHE 323 HA -0.09 0.23 0.79 -0.75 4.62 4.80 1xotA1 PHE 323 HB2 -0.13 0.04 0.00 -0.04 3.15 3.03 1xotA1 PHE 323 HB3 -0.12 -0.04 0.11 -0.04 3.06 2.97 1xotA1 PHE 323 HD2 -0.25 0.07 -0.12 -0.04 7.28 6.95 1xotA1 PHE 323 HE2 -0.81 0.03 -0.11 -0.04 7.38 6.45 1xotA1 PHE 323 HZ -1.03 0.03 -0.09 -0.04 7.32 6.19 1xotA1 MET 324 H -0.00 0.36 -0.37 -0.55 8.47 7.91 1xotA1 MET 324 HA 0.04 0.02 0.27 -0.75 4.52 4.10 1xotA1 MET 324 HB2 0.00 0.10 0.16 -0.04 2.15 2.38 1xotA1 MET 324 HB3 0.03 0.01 0.10 -0.04 2.03 2.13 1xotA1 MET 324 HG2 0.03 0.02 -0.16 -0.04 2.63 2.49 1xotA1 MET 324 HG3 0.02 -0.05 0.05 -0.04 2.56 2.54 1xotA1 MET 324 HE3 0.01 0.01 0.10 -0.04 2.10 2.18 1xotA1 ASN 325 H 0.08 0.15 -0.19 -0.55 8.53 8.02 1xotA1 ASN 325 HA 0.06 0.14 0.74 -0.75 4.76 4.94 1xotA1 ASN 325 HB2 0.10 0.25 0.07 -0.04 2.88 3.26 1xotA1 ASN 325 HB3 0.08 -0.06 0.09 -0.04 2.79 2.86 1xotA1 ASN 325 HD21 0.04 -0.15 0.06 -0.04 7.03 6.95 1xotA1 ASN 325 HD22 0.06 0.60 0.23 -0.04 7.74 8.59 1xotA1 LEU 326 H 0.10 0.22 -0.37 -0.55 8.37 7.78 1xotA1 LEU 326 HA 0.12 0.01 0.55 -0.75 4.35 4.28 1xotA1 LEU 326 HB2 0.02 0.16 -0.01 -0.04 1.64 1.76 1xotA1 LEU 326 HB3 -0.01 -0.21 0.03 -0.04 1.64 1.41 1xotA1 LEU 326 HG 0.07 0.05 0.06 -0.04 1.64 1.78 1xotA1 LEU 326 HD13 -0.38 -0.04 -0.13 -0.04 0.93 0.35 1xotA1 LEU 326 HD23 -0.07 -0.00 -0.03 -0.04 0.89 0.75 1xotA1 THR 327 H 0.05 -0.02 0.14 -0.55 8.28 7.90 1xotA1 THR 327 HA 0.03 0.25 0.57 -0.75 4.39 4.48 1xotA1 THR 327 HB 0.02 -0.06 0.19 -0.04 4.32 4.42 1xotA1 THR 327 HG23 0.03 0.05 0.08 -0.04 1.22 1.35 1xotA1 LYS 328 H 0.01 0.20 0.15 -0.55 8.42 8.22 1xotA1 LYS 328 HA 0.00 0.18 0.36 -0.75 4.32 4.11 1xotA1 LYS 328 HB2 -0.00 -0.03 0.05 -0.04 1.87 1.85 1xotA1 LYS 328 HB3 -0.00 0.05 0.07 -0.04 1.79 1.87 1xotA1 LYS 328 HG2 0.01 0.03 0.10 -0.04 1.46 1.57 1xotA1 LYS 328 HG3 0.01 -0.00 0.09 -0.04 1.46 1.51 1xotA1 LYS 328 HD2 0.01 0.05 0.02 -0.04 1.69 1.73 1xotA1 LYS 328 HD3 0.01 0.02 0.03 -0.04 1.68 1.70 1xotA1 LYS 328 HE2 0.00 0.02 0.00 -0.04 2.99 2.98 1xotA1 LYS 328 HE3 -0.00 -0.04 0.00 -0.04 2.99 2.91 1xotA1 LYS 329 H -0.00 0.08 -0.15 -0.55 8.42 7.80 1xotA1 LYS 329 HA -0.02 0.12 0.41 -0.75 4.32 4.07 1xotA1 LYS 329 HB2 -0.01 0.05 0.09 -0.04 1.87 1.97 1xotA1 LYS 329 HB3 -0.00 -0.04 0.08 -0.04 1.79 1.79 1xotA1 LYS 329 HG2 -0.01 0.05 0.00 -0.04 1.46 1.46 1xotA1 LYS 329 HG3 -0.01 -0.00 -0.14 -0.04 1.46 1.27 1xotA1 LYS 329 HD2 -0.04 -0.06 0.02 -0.04 1.69 1.57 1xotA1 LYS 329 HD3 -0.03 0.00 0.07 -0.04 1.68 1.69 1xotA1 LYS 329 HE2 -0.04 0.00 -0.01 -0.04 2.99 2.90 1xotA1 LYS 329 HE3 -0.03 0.03 0.00 -0.04 2.99 2.96 1xotA1 GLN 330 H -0.01 0.09 -0.22 -0.55 8.47 7.79 1xotA1 GLN 330 HA -0.04 0.04 0.46 -0.75 4.36 4.07 1xotA1 GLN 330 HB2 -0.01 0.08 0.09 -0.04 2.15 2.27 1xotA1 GLN 330 HB3 -0.06 0.04 0.04 -0.04 2.02 1.99 1xotA1 GLN 330 HG2 0.03 0.01 0.03 -0.04 2.40 2.42 1xotA1 GLN 330 HG3 0.03 -0.07 0.06 -0.04 2.39 2.36 1xotA1 GLN 330 HE21 0.31 0.09 0.01 -0.04 6.97 7.35 1xotA1 GLN 330 HE22 0.15 -0.07 0.02 -0.04 7.69 7.75 1xotA1 ARG 331 H -0.04 0.42 -0.31 -0.55 8.46 7.99 1xotA1 ARG 331 HA -0.14 0.06 0.47 -0.75 4.34 3.97 1xotA1 ARG 331 HB2 -0.01 0.09 0.09 -0.04 1.90 2.02 1xotA1 ARG 331 HB3 -0.00 -0.02 -0.05 -0.04 1.80 1.69 1xotA1 ARG 331 HG2 0.03 -0.06 -0.02 -0.04 1.67 1.58 1xotA1 ARG 331 HG3 -0.01 0.02 -0.08 -0.04 1.67 1.57 1xotA1 ARG 331 HD2 0.07 -0.02 -0.14 -0.04 3.22 3.09 1xotA1 ARG 331 HD3 0.04 0.13 -0.15 -0.04 3.22 3.19 1xotA1 GLN 332 H -0.04 0.44 -0.20 -0.55 8.47 8.12 1xotA1 GLN 332 HA -0.05 0.04 0.32 -0.75 4.36 3.92 1xotA1 GLN 332 HB2 -0.03 0.17 0.16 -0.04 2.15 2.41 1xotA1 GLN 332 HB3 -0.04 0.06 0.16 -0.04 2.02 2.15 1xotA1 GLN 332 HG2 -0.05 -0.03 -0.00 -0.04 2.40 2.28 1xotA1 GLN 332 HG3 -0.04 0.01 0.02 -0.04 2.39 2.34 1xotA1 GLN 332 HE21 -0.03 -0.01 -0.02 -0.04 6.97 6.87 1xotA1 GLN 332 HE22 -0.03 0.01 -0.02 -0.04 7.69 7.61 1xotA1 THR 333 H -0.06 0.45 -0.14 -0.55 8.28 7.99 1xotA1 THR 333 HA -0.08 0.03 0.35 -0.75 4.39 3.95 1xotA1 THR 333 HB -0.05 0.01 0.12 -0.04 4.32 4.37 1xotA1 THR 333 HG23 -0.07 -0.02 -0.04 -0.04 1.22 1.05 1xotA1 LEU 334 H -0.10 0.67 -0.09 -0.55 8.37 8.30 1xotA1 LEU 334 HA -0.07 -0.03 0.33 -0.75 4.35 3.83 1xotA1 LEU 334 HB2 -0.29 -0.04 0.11 -0.04 1.64 1.38 1xotA1 LEU 334 HB3 -0.29 0.12 0.16 -0.04 1.64 1.59 1xotA1 LEU 334 HG -0.20 -0.08 0.00 -0.04 1.64 1.32 1xotA1 LEU 334 HD13 -0.79 0.00 -0.10 -0.04 0.93 0.00 1xotA1 LEU 334 HD23 -0.42 0.01 -0.30 -0.04 0.89 0.14 1xotA1 ARG 335 H -0.04 0.60 -0.32 -0.55 8.46 8.14 1xotA1 ARG 335 HA 0.20 -0.00 0.37 -0.75 4.34 4.15 1xotA1 ARG 335 HB2 -0.03 0.13 0.08 -0.04 1.90 2.04 1xotA1 ARG 335 HB3 -0.08 0.08 0.10 -0.04 1.80 1.86 1xotA1 ARG 335 HG2 -0.28 -0.04 -0.13 -0.04 1.67 1.18 1xotA1 ARG 335 HG3 -0.80 -0.02 0.00 -0.04 1.67 0.82 1xotA1 ARG 335 HD2 -0.26 0.01 -0.05 -0.04 3.22 2.87 1xotA1 ARG 335 HD3 -0.14 -0.01 -0.05 -0.04 3.22 2.98 1xotA1 LYS 336 H -0.02 0.51 -0.10 -0.55 8.42 8.25 1xotA1 LYS 336 HA 0.01 0.01 0.41 -0.75 4.32 3.99 1xotA1 LYS 336 HB2 -0.04 0.16 0.18 -0.04 1.87 2.14 1xotA1 LYS 336 HB3 0.02 0.01 0.10 -0.04 1.79 1.88 1xotA1 LYS 336 HG2 0.02 -0.03 0.05 -0.04 1.46 1.46 1xotA1 LYS 336 HG3 -0.03 -0.00 0.02 -0.04 1.46 1.41 1xotA1 LYS 336 HD2 0.10 -0.01 -0.10 -0.04 1.69 1.65 1xotA1 LYS 336 HD3 0.02 -0.01 -0.04 -0.04 1.68 1.60 1xotA1 LYS 336 HE2 -0.14 0.01 -0.02 -0.04 2.99 2.80 1xotA1 LYS 336 HE3 -0.29 0.00 -0.01 -0.04 2.99 2.65 1xotA1 MET 337 H 0.07 0.59 -0.12 -0.55 8.47 8.46 1xotA1 MET 337 HA 0.14 -0.02 0.31 -0.75 4.52 4.19 1xotA1 MET 337 HB2 0.07 0.15 0.14 -0.04 2.15 2.47 1xotA1 MET 337 HB3 0.08 -0.04 -0.02 -0.04 2.03 2.00 1xotA1 MET 337 HG2 0.34 -0.06 -0.01 -0.04 2.63 2.86 1xotA1 MET 337 HG3 0.16 0.17 0.01 -0.04 2.56 2.86 1xotA1 MET 337 HE3 0.05 0.02 -0.27 -0.04 2.10 1.87 1xotA1 VAL 338 H 0.13 0.60 -0.12 -0.55 8.24 8.30 1xotA1 VAL 338 HA 0.15 0.03 0.33 -0.75 4.13 3.88 1xotA1 VAL 338 HB 0.41 0.07 0.09 -0.04 2.12 2.64 1xotA1 VAL 338 HG13 0.32 -0.01 -0.20 -0.04 0.97 1.04 1xotA1 VAL 338 HG23 0.27 0.07 0.00 -0.04 0.95 1.25 1xotA1 ILE 339 H 0.13 0.65 -0.07 -0.55 8.25 8.41 1xotA1 ILE 339 HA 0.12 -0.00 0.42 -0.75 4.18 3.96 1xotA1 ILE 339 HB 0.03 0.12 0.19 -0.04 1.89 2.19 1xotA1 ILE 339 HG12 -0.01 -0.05 0.01 -0.04 1.49 1.40 1xotA1 ILE 339 HG13 0.01 0.04 0.07 -0.04 1.21 1.28 1xotA1 ILE 339 HG23 0.02 -0.02 -0.15 -0.04 0.93 0.73 1xotA1 ILE 339 HD13 -0.12 -0.02 -0.09 -0.04 0.88 0.61 1xotA1 ASP 340 H 0.07 0.64 -0.13 -0.55 8.40 8.43 1xotA1 ASP 340 HA 0.04 -0.02 0.40 -0.75 4.63 4.29 1xotA1 ASP 340 HB2 0.07 0.03 0.09 -0.04 2.71 2.86 1xotA1 ASP 340 HB3 0.07 0.10 0.13 -0.04 2.70 2.96 1xotA1 MET 341 H 0.07 0.61 -0.09 -0.55 8.47 8.50 1xotA1 MET 341 HA 0.02 -0.00 0.34 -0.75 4.52 4.12 1xotA1 MET 341 HB2 0.06 0.06 0.10 -0.04 2.15 2.33 1xotA1 MET 341 HB3 0.02 -0.03 -0.06 -0.04 2.03 1.93 1xotA1 MET 341 HG2 -0.00 -0.07 -0.20 -0.04 2.63 2.31 1xotA1 MET 341 HG3 0.03 0.22 0.01 -0.04 2.56 2.78 1xotA1 MET 341 HE3 0.00 -0.02 -0.25 -0.04 2.10 1.78 1xotA1 VAL 342 H 0.09 0.66 -0.12 -0.55 8.24 8.32 1xotA1 VAL 342 HA 0.12 0.06 0.45 -0.75 4.13 4.01 1xotA1 VAL 342 HB 0.12 0.06 0.10 -0.04 2.12 2.35 1xotA1 VAL 342 HG13 0.15 -0.02 -0.08 -0.04 0.97 0.98 1xotA1 VAL 342 HG23 0.13 0.02 -0.03 -0.04 0.95 1.03 1xotA1 LEU 343 H 0.05 0.74 -0.02 -0.55 8.37 8.60 1xotA1 LEU 343 HA 0.02 -0.09 0.47 -0.75 4.35 3.99 1xotA1 LEU 343 HB2 0.02 0.15 0.09 -0.04 1.64 1.86 1xotA1 LEU 343 HB3 0.00 -0.11 0.03 -0.04 1.64 1.52 1xotA1 LEU 343 HG 0.02 0.17 0.05 -0.04 1.64 1.84 1xotA1 LEU 343 HD13 0.00 -0.02 -0.07 -0.04 0.93 0.79 1xotA1 LEU 343 HD23 -0.04 -0.04 -0.06 -0.04 0.89 0.71 1xotA1 ALA 344 H 0.03 0.40 -0.55 -0.55 8.40 7.73 1xotA1 ALA 344 HA -0.04 -0.01 0.50 -0.75 4.34 4.04 1xotA1 ALA 344 HB3 -0.03 0.03 0.08 -0.04 1.41 1.46 1xotA1 THR 345 H 0.07 0.48 -0.35 -0.55 8.28 7.93 1xotA1 THR 345 HA 0.11 0.12 0.68 -0.75 4.39 4.55 1xotA1 THR 345 HB 0.27 -0.10 0.15 -0.04 4.32 4.60 1xotA1 THR 345 HG23 0.13 0.04 -0.01 -0.04 1.22 1.34 1xotA1 ASP 346 H 0.03 0.42 -0.45 -0.55 8.40 7.84 1xotA1 ASP 346 HA 0.08 -0.04 0.57 -0.75 4.63 4.48 1xotA1 ASP 346 HB2 0.02 0.02 0.15 -0.04 2.71 2.86 1xotA1 ASP 346 HB3 0.01 0.21 0.21 -0.04 2.70 3.09 1xotA1 MET 347 H 0.10 0.14 0.24 -0.55 8.47 8.40 1xotA1 MET 347 HA 0.12 0.17 0.27 -0.75 4.52 4.33 1xotA1 MET 347 HB2 0.11 -0.09 0.18 -0.04 2.15 2.30 1xotA1 MET 347 HB3 0.11 0.00 0.07 -0.04 2.03 2.18 1xotA1 MET 347 HG2 0.19 0.17 0.07 -0.04 2.63 3.02 1xotA1 MET 347 HG3 0.17 -0.02 0.06 -0.04 2.56 2.73 1xotA1 MET 347 HE3 0.04 -0.02 0.05 -0.04 2.10 2.12 1xotA1 SER 348 H 0.05 0.02 -0.26 -0.55 8.46 7.72 1xotA1 SER 348 HA 0.07 0.10 0.53 -0.75 4.49 4.43 1xotA1 SER 348 HB2 0.03 0.06 0.16 -0.04 3.95 4.16 1xotA1 SER 348 HB3 0.03 -0.07 0.12 -0.04 3.93 3.98 1xotA1 LYS 349 H 0.03 0.67 -0.40 -0.55 8.42 8.16 1xotA1 LYS 349 HA 0.00 0.12 0.86 -0.75 4.32 4.54 1xotA1 LYS 349 HB2 -0.04 0.27 0.11 -0.04 1.87 2.17 1xotA1 LYS 349 HB3 -0.04 -0.04 0.15 -0.04 1.79 1.81 1xotA1 LYS 349 HG2 -0.01 -0.01 -0.01 -0.04 1.46 1.40 1xotA1 LYS 349 HG3 0.00 -0.14 -0.28 -0.04 1.46 1.00 1xotA1 LYS 349 HD2 -0.01 0.12 0.04 -0.04 1.69 1.80 1xotA1 LYS 349 HD3 -0.01 0.02 -0.03 -0.04 1.68 1.61 1xotA1 LYS 349 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.89 1xotA1 LYS 349 HE3 -0.00 0.02 -0.04 -0.04 2.99 2.93 1xotA1 HIS 350 H 0.13 0.44 -0.15 -0.55 8.41 8.28 1xotA1 HIS 350 HA -0.09 0.11 0.34 -0.75 4.63 4.23 1xotA1 HIS 350 HB2 0.13 0.03 0.13 -0.04 3.26 3.52 1xotA1 HIS 350 HB3 0.09 0.10 0.22 -0.04 3.20 3.57 1xotA1 HIS 350 HD2 0.10 -0.02 -0.03 -0.04 6.97 6.97 1xotA1 HIS 350 HE1 0.04 0.05 0.03 -0.04 7.75 7.83 1xotA1 MET 351 H 0.04 0.17 -0.09 -0.55 8.47 8.04 1xotA1 MET 351 HA -0.23 0.12 0.36 -0.75 4.52 4.01 1xotA1 MET 351 HB2 0.00 0.02 0.01 -0.04 2.15 2.14 1xotA1 MET 351 HB3 -0.02 0.04 0.07 -0.04 2.03 2.07 1xotA1 MET 351 HG2 0.13 -0.07 0.07 -0.04 2.63 2.72 1xotA1 MET 351 HG3 0.07 0.02 0.03 -0.04 2.56 2.65 1xotA1 MET 351 HE3 0.09 0.00 0.02 -0.04 2.10 2.17 1xotA1 SER 352 H -0.04 0.13 -0.39 -0.55 8.46 7.62 1xotA1 SER 352 HA -0.03 0.09 0.58 -0.75 4.49 4.38 1xotA1 SER 352 HB2 -0.01 -0.02 0.08 -0.04 3.95 3.95 1xotA1 SER 352 HB3 -0.03 0.14 0.05 -0.04 3.93 4.05 1xotA1 LEU 353 H -0.08 0.44 -0.11 -0.55 8.37 8.07 1xotA1 LEU 353 HA -0.04 0.04 0.41 -0.75 4.35 4.01 1xotA1 LEU 353 HB2 -0.10 0.22 0.16 -0.04 1.64 1.88 1xotA1 LEU 353 HB3 -0.04 0.04 0.05 -0.04 1.64 1.64 1xotA1 LEU 353 HG -0.01 -0.05 -0.07 -0.04 1.64 1.47 1xotA1 LEU 353 HD13 -0.04 -0.01 -0.02 -0.04 0.93 0.81 1xotA1 LEU 353 HD23 -0.17 0.02 -0.08 -0.04 0.89 0.62 1xotA1 LEU 354 H -0.14 0.58 -0.00 -0.55 8.37 8.26 1xotA1 LEU 354 HA -0.04 0.05 0.36 -0.75 4.35 3.97 1xotA1 LEU 354 HB2 -0.27 0.04 0.09 -0.04 1.64 1.45 1xotA1 LEU 354 HB3 -0.23 0.04 0.08 -0.04 1.64 1.48 1xotA1 LEU 354 HG -0.07 -0.02 -0.26 -0.04 1.64 1.26 1xotA1 LEU 354 HD13 -0.02 0.00 -0.02 -0.04 0.93 0.85 1xotA1 LEU 354 HD23 -0.07 -0.00 -0.11 -0.04 0.89 0.67 1xotA1 ALA 355 H -0.07 0.28 -0.46 -0.55 8.40 7.60 1xotA1 ALA 355 HA -0.03 0.06 0.50 -0.75 4.34 4.11 1xotA1 ALA 355 HB3 -0.03 0.04 0.11 -0.04 1.41 1.49 1xotA1 ASP 356 H -0.03 0.47 -0.10 -0.55 8.40 8.20 1xotA1 ASP 356 HA -0.01 0.01 0.46 -0.75 4.63 4.33 1xotA1 ASP 356 HB2 -0.01 0.12 0.15 -0.04 2.71 2.92 1xotA1 ASP 356 HB3 -0.01 -0.06 0.06 -0.04 2.70 2.65 1xotA1 LEU 357 H -0.01 0.46 -0.34 -0.55 8.37 7.94 1xotA1 LEU 357 HA 0.01 0.04 0.61 -0.75 4.35 4.25 1xotA1 LEU 357 HB2 0.03 0.04 0.04 -0.04 1.64 1.72 1xotA1 LEU 357 HB3 0.01 0.09 0.08 -0.04 1.64 1.78 1xotA1 LEU 357 HG 0.02 -0.01 -0.19 -0.04 1.64 1.42 1xotA1 LEU 357 HD13 0.06 -0.01 0.01 -0.04 0.93 0.94 1xotA1 LEU 357 HD23 0.13 -0.00 -0.10 -0.04 0.89 0.88 1xotA1 LYS 358 H -0.02 0.48 -0.15 -0.55 8.42 8.19 1xotA1 LYS 358 HA -0.02 0.05 0.55 -0.75 4.32 4.15 1xotA1 LYS 358 HB2 -0.02 0.13 0.20 -0.04 1.87 2.13 1xotA1 LYS 358 HB3 -0.02 -0.06 0.06 -0.04 1.79 1.73 1xotA1 LYS 358 HG2 -0.01 -0.05 0.07 -0.04 1.46 1.43 1xotA1 LYS 358 HG3 -0.02 0.18 0.09 -0.04 1.46 1.67 1xotA1 LYS 358 HD2 -0.02 -0.02 0.01 -0.04 1.69 1.62 1xotA1 LYS 358 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.61 1xotA1 LYS 358 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.91 1xotA1 LYS 358 HE3 -0.01 0.05 -0.02 -0.04 2.99 2.97 1xotA1 THR 359 H -0.02 0.26 -0.44 -0.55 8.28 7.54 1xotA1 THR 359 HA -0.02 0.07 0.60 -0.75 4.39 4.29 1xotA1 THR 359 HB -0.01 0.14 0.12 -0.04 4.32 4.53 1xotA1 THR 359 HG23 -0.01 -0.02 -0.10 -0.04 1.22 1.05 1xotA1 MET 360 H -0.02 0.35 -0.15 -0.55 8.47 8.10 1xotA1 MET 360 HA -0.02 0.00 0.43 -0.75 4.52 4.17 1xotA1 MET 360 HB2 -0.01 0.01 0.15 -0.04 2.15 2.27 1xotA1 MET 360 HB3 -0.02 0.18 0.20 -0.04 2.03 2.36 1xotA1 MET 360 HG2 -0.04 0.02 -0.08 -0.04 2.63 2.49 1xotA1 MET 360 HG3 -0.04 -0.02 -0.05 -0.04 2.56 2.41 1xotA1 MET 360 HE3 -0.02 -0.02 0.03 -0.04 2.10 2.04 1xotA1 VAL 361 H -0.03 0.33 -0.35 -0.55 8.24 7.64 1xotA1 VAL 361 HA -0.06 0.06 0.36 -0.75 4.13 3.73 1xotA1 VAL 361 HB -0.04 0.06 0.10 -0.04 2.12 2.20 1xotA1 VAL 361 HG13 -0.05 0.00 -0.17 -0.04 0.97 0.70 1xotA1 VAL 361 HG23 -0.07 0.05 0.04 -0.04 0.95 0.93 1xotA1 GLU 362 H -0.03 0.28 -0.25 -0.55 8.60 8.05 1xotA1 GLU 362 HA -0.03 0.03 0.37 -0.75 4.29 3.91 1xotA1 GLU 362 HB2 -0.02 0.05 0.15 -0.04 2.09 2.23 1xotA1 GLU 362 HB3 -0.02 -0.06 0.04 -0.04 1.99 1.92 1xotA1 GLU 362 HG2 -0.02 -0.06 0.07 -0.04 2.34 2.29 1xotA1 GLU 362 HG3 -0.02 0.14 0.14 -0.04 2.34 2.56 1xotA1 THR 363 H -0.03 0.31 -0.44 -0.55 8.28 7.57 1xotA1 THR 363 HA -0.02 0.17 0.82 -0.75 4.39 4.60 1xotA1 THR 363 HB -0.02 -0.07 0.15 -0.04 4.32 4.33 1xotA1 THR 363 HG23 -0.02 -0.02 -0.10 -0.04 1.22 1.05 1xotA1 LYS 364 H -0.04 0.28 -0.36 -0.55 8.42 7.74 1xotA1 LYS 364 HA -0.05 -0.07 0.48 -0.75 4.32 3.92 1xotA1 LYS 364 HB2 -0.07 -0.01 0.18 -0.04 1.87 1.93 1xotA1 LYS 364 HB3 -0.06 0.20 0.16 -0.04 1.79 2.05 1xotA1 LYS 364 HG2 -0.07 0.02 -0.19 -0.04 1.46 1.18 1xotA1 LYS 364 HG3 -0.10 0.00 0.02 -0.04 1.46 1.35 1xotA1 LYS 364 HD2 -0.06 -0.01 -0.13 -0.04 1.69 1.45 1xotA1 LYS 364 HD3 -0.07 -0.08 -0.25 -0.04 1.68 1.23 1xotA1 LYS 364 HE2 -0.11 0.12 0.03 -0.04 2.99 3.00 1xotA1 LYS 364 HE3 -0.09 -0.04 -0.01 -0.04 2.99 2.81 1xotA1 LYS 365 H -0.05 0.14 0.31 -0.55 8.42 8.25 1xotA1 LYS 365 HA -0.04 0.18 0.84 -0.75 4.32 4.55 1xotA1 LYS 365 HB2 -0.04 -0.05 0.19 -0.04 1.87 1.93 1xotA1 LYS 365 HB3 -0.04 -0.05 0.05 -0.04 1.79 1.71 1xotA1 LYS 365 HG2 -0.03 0.07 -0.02 -0.04 1.46 1.44 1xotA1 LYS 365 HG3 -0.03 0.19 -0.03 -0.04 1.46 1.55 1xotA1 LYS 365 HD2 -0.03 -0.05 0.04 -0.04 1.69 1.61 1xotA1 LYS 365 HD3 -0.03 -0.06 0.01 -0.04 1.68 1.57 1xotA1 LYS 365 HE2 -0.02 -0.07 0.01 -0.04 2.99 2.87 1xotA1 LYS 365 HE3 -0.02 0.01 0.01 -0.04 2.99 2.95 1xotA1 VAL 366 H -0.04 0.26 0.11 -0.55 8.24 8.01 1xotA1 VAL 366 HA -0.06 0.21 0.72 -0.75 4.13 4.24 1xotA1 VAL 366 HB -0.05 -0.04 0.04 -0.04 2.12 2.03 1xotA1 VAL 366 HG13 -0.05 0.02 -0.27 -0.04 0.97 0.64 1xotA1 VAL 366 HG23 -0.07 0.01 -0.27 -0.04 0.95 0.57 1xotA1 THR 367 H -0.05 0.66 0.22 -0.55 8.28 8.56 1xotA1 THR 367 HA -0.03 0.09 0.52 -0.75 4.39 4.21 1xotA1 THR 367 HB -0.03 -0.09 0.16 -0.04 4.32 4.32 1xotA1 THR 367 HG23 -0.04 0.05 -0.02 -0.04 1.22 1.16 1xotA1 SER 368 H -0.02 0.13 0.17 -0.55 8.46 8.18 1xotA1 SER 368 HA -0.02 0.11 0.33 -0.75 4.49 4.15 1xotA1 SER 368 HB2 -0.02 0.04 0.06 -0.04 3.95 3.99 1xotA1 SER 368 HB3 -0.02 0.01 0.15 -0.04 3.93 4.04 1xotA1 SER 369 H -0.03 0.00 -0.36 -0.55 8.46 7.53 1xotA1 SER 369 HA -0.02 0.14 0.52 -0.75 4.49 4.37 1xotA1 SER 369 HB2 -0.02 0.05 0.11 -0.04 3.95 4.04 1xotA1 SER 369 HB3 -0.02 -0.05 0.04 -0.04 3.93 3.85 1xotA1 GLY 370 H -0.03 0.51 -0.33 -0.55 8.43 8.03 1xotA1 GLY 370 HA2 -0.04 0.03 0.22 -0.51 4.01 3.71 1xotA1 GLY 370 HA3 -0.03 0.08 0.58 -0.51 4.01 4.12 1xotA1 VAL 371 H -0.05 0.02 -0.05 -0.55 8.24 7.61 1xotA1 VAL 371 HA -0.07 0.30 1.02 -0.75 4.13 4.63 1xotA1 VAL 371 HB -0.05 -0.20 -0.07 -0.04 2.12 1.76 1xotA1 VAL 371 HG13 -0.08 0.02 -0.22 -0.04 0.97 0.65 1xotA1 VAL 371 HG23 -0.05 0.04 -0.15 -0.04 0.95 0.75 1xotA1 LEU 372 H -0.10 0.61 0.32 -0.55 8.37 8.66 1xotA1 LEU 372 HA -0.08 0.23 0.69 -0.75 4.35 4.43 1xotA1 LEU 372 HB2 -0.13 -0.02 0.13 -0.04 1.64 1.58 1xotA1 LEU 372 HB3 -0.11 -0.06 -0.05 -0.04 1.64 1.38 1xotA1 LEU 372 HG -0.12 0.02 0.09 -0.04 1.64 1.59 1xotA1 LEU 372 HD13 -0.18 -0.00 -0.09 -0.04 0.93 0.62 1xotA1 LEU 372 HD23 -0.11 0.07 0.06 -0.04 0.89 0.86 1xotA1 LEU 373 H -0.07 0.44 0.21 -0.55 8.37 8.40 1xotA1 LEU 373 HA -0.07 0.16 0.83 -0.75 4.35 4.51 1xotA1 LEU 373 HB2 -0.05 -0.02 -0.02 -0.04 1.64 1.52 1xotA1 LEU 373 HB3 -0.05 -0.01 0.14 -0.04 1.64 1.68 1xotA1 LEU 373 HG -0.04 -0.04 -0.25 -0.04 1.64 1.26 1xotA1 LEU 373 HD13 -0.04 0.01 -0.04 -0.04 0.93 0.82 1xotA1 LEU 373 HD23 -0.03 -0.01 -0.04 -0.04 0.89 0.77 1xotA1 LEU 374 H -0.09 0.29 0.03 -0.55 8.37 8.06 1xotA1 LEU 374 HA -0.05 0.12 0.84 -0.75 4.35 4.52 1xotA1 LEU 374 HB2 -0.11 0.05 0.09 -0.04 1.64 1.63 1xotA1 LEU 374 HB3 -0.05 -0.12 -0.10 -0.04 1.64 1.33 1xotA1 LEU 374 HG -0.14 0.07 -0.30 -0.04 1.64 1.23 1xotA1 LEU 374 HD13 -0.17 0.00 -0.12 -0.04 0.93 0.60 1xotA1 LEU 374 HD23 -0.06 0.06 -0.23 -0.04 0.89 0.61 1xotA1 ASP 375 H -0.03 0.23 0.00 -0.55 8.40 8.06 1xotA1 ASP 375 HA -0.01 0.06 0.32 -0.75 4.63 4.25 1xotA1 ASP 375 HB2 -0.01 0.08 0.14 -0.04 2.71 2.88 1xotA1 ASP 375 HB3 -0.00 -0.15 0.11 -0.04 2.70 2.62 1xotA1 ASN 376 H 0.01 0.02 -0.03 -0.55 8.53 7.98 1xotA1 ASN 376 HA 0.04 0.31 0.51 -0.75 4.76 4.87 1xotA1 ASN 376 HB2 0.03 0.06 -0.17 -0.04 2.88 2.76 1xotA1 ASN 376 HB3 0.07 -0.12 0.12 -0.04 2.79 2.82 1xotA1 ASN 376 HD21 0.03 -0.02 0.09 -0.04 7.03 7.09 1xotA1 ASN 376 HD22 0.02 0.17 0.11 -0.04 7.74 8.00 1xotA1 TYR 377 H 0.18 0.22 0.14 -0.55 8.29 8.28 1xotA1 TYR 377 HA 0.05 0.06 0.32 -0.75 4.56 4.23 1xotA1 TYR 377 HB2 0.03 0.05 0.13 -0.04 3.06 3.22 1xotA1 TYR 377 HB3 0.02 0.01 0.11 -0.04 2.98 3.08 1xotA1 TYR 377 HD2 0.03 -0.00 -0.09 -0.04 7.15 7.04 1xotA1 TYR 377 HE2 0.02 0.03 -0.06 -0.04 6.85 6.80 1xotA1 THR 378 H 0.09 0.08 -0.24 -0.55 8.28 7.66 1xotA1 THR 378 HA -0.07 0.09 0.27 -0.75 4.39 3.93 1xotA1 THR 378 HB 0.00 0.07 -0.04 -0.04 4.32 4.31 1xotA1 THR 378 HG23 0.04 0.02 0.01 -0.04 1.22 1.25 1xotA1 ASP 379 H -0.02 0.11 -0.18 -0.55 8.40 7.77 1xotA1 ASP 379 HA -0.02 0.11 0.38 -0.75 4.63 4.34 1xotA1 ASP 379 HB2 -0.02 0.03 0.03 -0.04 2.71 2.71 1xotA1 ASP 379 HB3 -0.02 0.09 0.03 -0.04 2.70 2.76 1xotA1 ARG 380 H -0.03 0.37 -0.12 -0.55 8.46 8.13 1xotA1 ARG 380 HA 0.14 0.10 0.44 -0.75 4.34 4.27 1xotA1 ARG 380 HB2 0.02 -0.03 0.05 -0.04 1.90 1.90 1xotA1 ARG 380 HB3 0.33 -0.03 -0.04 -0.04 1.80 2.02 1xotA1 ARG 380 HG2 -0.05 0.03 -0.05 -0.04 1.67 1.56 1xotA1 ARG 380 HG3 0.01 0.09 -0.13 -0.04 1.67 1.59 1xotA1 ARG 380 HD2 0.11 -0.03 -0.03 -0.04 3.22 3.23 1xotA1 ARG 380 HD3 -0.01 0.17 -0.03 -0.04 3.22 3.31 1xotA1 ILE 381 H -0.31 0.59 -0.07 -0.55 8.25 7.91 1xotA1 ILE 381 HA -0.11 0.02 0.43 -0.75 4.18 3.76 1xotA1 ILE 381 HB -0.83 -0.04 0.08 -0.04 1.89 1.06 1xotA1 ILE 381 HG12 -0.04 0.00 -0.04 -0.04 1.49 1.37 1xotA1 ILE 381 HG13 -0.07 -0.01 -0.00 -0.04 1.21 1.09 1xotA1 ILE 381 HG23 -0.34 0.06 -0.08 -0.04 0.93 0.53 1xotA1 ILE 381 HD13 -0.00 0.01 0.03 -0.04 0.88 0.88 1xotA1 GLN 382 H -0.07 0.29 -0.45 -0.55 8.47 7.70 1xotA1 GLN 382 HA -0.02 0.04 0.48 -0.75 4.36 4.11 1xotA1 GLN 382 HB2 -0.02 0.05 0.11 -0.04 2.15 2.25 1xotA1 GLN 382 HB3 -0.00 0.14 0.16 -0.04 2.02 2.27 1xotA1 GLN 382 HG2 0.02 0.01 -0.22 -0.04 2.40 2.17 1xotA1 GLN 382 HG3 0.01 -0.05 0.00 -0.04 2.39 2.30 1xotA1 GLN 382 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.89 1xotA1 GLN 382 HE22 -0.01 0.01 0.00 -0.04 7.69 7.66 1xotA1 VAL 383 H 0.07 0.41 -0.09 -0.55 8.24 8.09 1xotA1 VAL 383 HA 0.19 0.05 0.41 -0.75 4.13 4.03 1xotA1 VAL 383 HB 0.29 0.09 0.16 -0.04 2.12 2.62 1xotA1 VAL 383 HG13 0.37 -0.00 -0.14 -0.04 0.97 1.16 1xotA1 VAL 383 HG23 0.06 0.03 0.03 -0.04 0.95 1.02 1xotA1 LEU 384 H 0.06 0.52 -0.13 -0.55 8.37 8.27 1xotA1 LEU 384 HA -0.07 0.01 0.41 -0.75 4.35 3.95 1xotA1 LEU 384 HB2 -0.08 0.04 0.11 -0.04 1.64 1.67 1xotA1 LEU 384 HB3 -0.12 -0.02 -0.02 -0.04 1.64 1.44 1xotA1 LEU 384 HG -0.33 0.14 0.04 -0.04 1.64 1.44 1xotA1 LEU 384 HD13 -0.26 -0.03 -0.08 -0.04 0.93 0.52 1xotA1 LEU 384 HD23 -0.69 -0.01 -0.04 -0.04 0.89 0.11 1xotA1 ARG 385 H -0.01 0.58 -0.20 -0.55 8.46 8.28 1xotA1 ARG 385 HA -0.01 0.02 0.42 -0.75 4.34 4.01 1xotA1 ARG 385 HB2 0.00 0.13 0.14 -0.04 1.90 2.13 1xotA1 ARG 385 HB3 -0.01 -0.04 -0.04 -0.04 1.80 1.68 1xotA1 ARG 385 HG2 -0.00 -0.04 -0.15 -0.04 1.67 1.44 1xotA1 ARG 385 HG3 -0.02 0.22 0.02 -0.04 1.67 1.86 1xotA1 ARG 385 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.13 1xotA1 ARG 385 HD3 -0.00 -0.05 -0.07 -0.04 3.22 3.06 1xotA1 ASN 386 H 0.04 0.51 -0.24 -0.55 8.53 8.30 1xotA1 ASN 386 HA 0.03 0.01 0.48 -0.75 4.76 4.53 1xotA1 ASN 386 HB2 0.17 0.14 0.15 -0.04 2.88 3.30 1xotA1 ASN 386 HB3 0.09 -0.07 0.00 -0.04 2.79 2.78 1xotA1 ASN 386 HD21 0.03 -0.07 -0.04 -0.04 7.03 6.91 1xotA1 ASN 386 HD22 0.06 0.48 0.03 -0.04 7.74 8.27 1xotA1 MET 387 H -0.04 0.47 -0.16 -0.55 8.47 8.20 1xotA1 MET 387 HA -0.91 0.01 0.34 -0.75 4.52 3.21 1xotA1 MET 387 HB2 0.05 0.05 0.02 -0.04 2.15 2.23 1xotA1 MET 387 HB3 -0.10 0.04 0.16 -0.04 2.03 2.08 1xotA1 MET 387 HG2 -0.15 -0.03 -0.18 -0.04 2.63 2.23 1xotA1 MET 387 HG3 -0.22 -0.01 -0.03 -0.04 2.56 2.26 1xotA1 MET 387 HE3 0.36 0.01 -0.14 -0.04 2.10 2.28 1xotA1 VAL 388 H -0.11 0.53 -0.16 -0.55 8.24 7.96 1xotA1 VAL 388 HA -0.14 0.01 0.35 -0.75 4.13 3.60 1xotA1 VAL 388 HB -0.05 0.15 0.05 -0.04 2.12 2.23 1xotA1 VAL 388 HG13 -0.11 -0.02 -0.14 -0.04 0.97 0.67 1xotA1 VAL 388 HG23 -0.07 0.00 0.01 -0.04 0.95 0.86 1xotA1 HIS 389 H -0.02 0.38 -0.35 -0.55 8.41 7.87 1xotA1 HIS 389 HA -0.05 0.03 0.51 -0.75 4.63 4.37 1xotA1 HIS 389 HB2 -0.04 0.14 0.03 -0.04 3.26 3.35 1xotA1 HIS 389 HB3 -0.11 0.04 0.14 -0.04 3.20 3.22 1xotA1 HIS 389 HD2 0.01 -0.03 -0.06 -0.04 6.97 6.85 1xotA1 HIS 389 HE1 0.08 -0.08 -0.06 -0.04 7.75 7.64 1xotA1 CYS 390 H -0.42 0.66 -0.12 -0.55 8.50 8.07 1xotA1 CYS 390 HA -0.57 0.00 0.37 -0.75 4.58 3.63 1xotA1 CYS 390 HB2 -1.06 0.16 0.10 -0.04 2.97 2.13 1xotA1 CYS 390 HB3 -2.05 -0.07 -0.06 -0.04 2.97 0.75 1xotA1 ALA 391 H -0.23 0.53 -0.17 -0.55 8.40 7.98 1xotA1 ALA 391 HA 0.16 -0.01 0.33 -0.75 4.34 4.07 1xotA1 ALA 391 HB3 -0.08 0.04 0.04 -0.04 1.41 1.36 1xotA1 ASP 392 H -0.09 0.53 -0.33 -0.55 8.40 7.96 1xotA1 ASP 392 HA -0.05 -0.03 0.47 -0.75 4.63 4.27 1xotA1 ASP 392 HB2 -0.07 0.13 0.16 -0.04 2.71 2.89 1xotA1 ASP 392 HB3 0.08 0.14 0.12 -0.04 2.70 3.00 1xotA1 LEU 393 H -0.00 0.41 -0.44 -0.55 8.37 7.79 1xotA1 LEU 393 HA 0.13 0.06 0.90 -0.75 4.35 4.69 1xotA1 LEU 393 HB2 -0.02 0.08 0.14 -0.04 1.64 1.80 1xotA1 LEU 393 HB3 0.07 -0.13 0.20 -0.04 1.64 1.74 1xotA1 LEU 393 HG -0.09 0.18 -0.09 -0.04 1.64 1.59 1xotA1 LEU 393 HD13 -0.17 -0.03 -0.05 -0.04 0.93 0.64 1xotA1 LEU 393 HD23 0.23 0.02 -0.10 -0.04 0.89 1.01 1xotA1 SER 394 H 0.06 0.38 -0.34 -0.55 8.46 8.01 1xotA1 SER 394 HA 0.23 0.10 0.60 -0.75 4.49 4.68 1xotA1 SER 394 HB2 0.15 -0.10 0.09 -0.04 3.95 4.05 1xotA1 SER 394 HB3 0.36 0.09 0.08 -0.04 3.93 4.43 1xotA1 ASN 395 H -0.03 0.14 -0.30 -0.55 8.53 7.80 1xotA1 ASN 395 HA -0.08 0.03 0.20 -0.75 4.76 4.17 1xotA1 ASN 395 HB2 0.06 0.05 0.03 -0.04 2.88 2.98 1xotA1 ASN 395 HB3 0.25 -0.05 -0.07 -0.04 2.79 2.88 1xotA1 ASN 395 HD21 -1.17 0.04 -0.03 -0.04 7.03 5.83 1xotA1 ASN 395 HD22 -0.52 -0.04 -0.13 -0.04 7.74 7.01 1xotA1 PRO 396 HA -1.82 0.08 0.61 -0.51 4.44 2.80 1xotA1 PRO 396 HB2 -0.28 0.05 -0.05 -0.04 2.28 1.96 1xotA1 PRO 396 HB3 -0.63 -0.00 0.09 -0.04 2.02 1.44 1xotA1 PRO 396 HG2 -0.04 0.03 -0.01 -0.04 2.03 1.98 1xotA1 PRO 396 HG3 0.02 -0.01 -0.01 -0.04 2.03 1.99 1xotA1 PRO 396 HD2 -0.08 0.31 -0.15 -0.04 3.68 3.72 1xotA1 PRO 396 HD3 0.04 -0.01 -0.01 -0.04 3.65 3.63 1xotA1 THR 397 H -0.18 0.38 -0.54 -0.55 8.28 7.39 1xotA1 THR 397 HA -0.16 0.14 0.82 -0.75 4.39 4.44 1xotA1 THR 397 HB -0.36 -0.04 0.15 -0.04 4.32 4.04 1xotA1 THR 397 HG23 -0.92 -0.01 -0.09 -0.04 1.22 0.15 1xotA1 LYS 398 H -0.02 0.21 -0.20 -0.55 8.42 7.85 1xotA1 LYS 398 HA 0.09 0.14 0.66 -0.75 4.32 4.45 1xotA1 LYS 398 HB2 0.15 0.00 0.03 -0.04 1.87 2.01 1xotA1 LYS 398 HB3 0.03 -0.13 0.17 -0.04 1.79 1.82 1xotA1 LYS 398 HG2 -0.09 0.20 0.01 -0.04 1.46 1.53 1xotA1 LYS 398 HG3 0.07 -0.09 -0.01 -0.04 1.46 1.39 1xotA1 LYS 398 HD2 -0.49 0.12 0.09 -0.04 1.69 1.36 1xotA1 LYS 398 HD3 -0.78 -0.01 -0.05 -0.04 1.68 0.80 1xotA1 LYS 398 HE2 -2.20 -0.01 0.01 -0.04 2.99 0.75 1xotA1 LYS 398 HE3 -0.55 0.02 -0.09 -0.04 2.99 2.32 1xotA1 SER 399 H 0.06 0.13 0.13 -0.55 8.46 8.22 1xotA1 SER 399 HA 0.03 0.13 0.38 -0.75 4.49 4.29 1xotA1 SER 399 HB2 -0.01 -0.01 0.11 -0.04 3.95 4.00 1xotA1 SER 399 HB3 0.03 0.12 0.15 -0.04 3.93 4.19 1xotA1 LEU 400 H -0.03 0.19 0.16 -0.55 8.37 8.14 1xotA1 LEU 400 HA 0.04 0.11 0.35 -0.75 4.35 4.10 1xotA1 LEU 400 HB2 -0.18 0.08 0.14 -0.04 1.64 1.63 1xotA1 LEU 400 HB3 -0.26 -0.03 0.10 -0.04 1.64 1.40 1xotA1 LEU 400 HG -0.69 -0.03 -0.10 -0.04 1.64 0.78 1xotA1 LEU 400 HD13 -0.50 0.00 0.07 -0.04 0.93 0.47 1xotA1 LEU 400 HD23 -1.36 0.02 -0.02 -0.04 0.89 -0.51 1xotA1 GLU 401 H -0.10 0.03 -0.39 -0.55 8.60 7.59 1xotA1 GLU 401 HA -0.20 0.11 0.43 -0.75 4.29 3.88 1xotA1 GLU 401 HB2 -0.15 0.05 0.04 -0.04 2.09 2.00 1xotA1 GLU 401 HB3 -0.11 -0.03 0.06 -0.04 1.99 1.88 1xotA1 GLU 401 HG2 -0.10 -0.05 -0.13 -0.04 2.34 2.01 1xotA1 GLU 401 HG3 -0.18 0.01 -0.25 -0.04 2.34 1.87 1xotA1 LEU 402 H -0.03 0.14 -0.05 -0.55 8.37 7.88 1xotA1 LEU 402 HA -0.27 0.05 0.60 -0.75 4.35 3.97 1xotA1 LEU 402 HB2 0.16 0.08 0.08 -0.04 1.64 1.92 1xotA1 LEU 402 HB3 0.16 -0.01 0.05 -0.04 1.64 1.80 1xotA1 LEU 402 HG 0.00 -0.08 0.09 -0.04 1.64 1.61 1xotA1 LEU 402 HD13 0.06 0.02 0.07 -0.04 0.93 1.04 1xotA1 LEU 402 HD23 0.08 -0.02 0.05 -0.04 0.89 0.96 1xotA1 TYR 403 H 0.23 0.55 -0.17 -0.55 8.29 8.35 1xotA1 TYR 403 HA 0.40 0.01 0.37 -0.75 4.56 4.58 1xotA1 TYR 403 HB2 0.16 0.19 0.03 -0.04 3.06 3.40 1xotA1 TYR 403 HB3 0.09 0.03 0.01 -0.04 2.98 3.06 1xotA1 TYR 403 HD2 0.23 -0.04 -0.07 -0.04 7.15 7.23 1xotA1 TYR 403 HE2 0.28 -0.01 -0.09 -0.04 6.85 6.98 1xotA1 ARG 404 H -0.06 0.50 -0.26 -0.55 8.46 8.09 1xotA1 ARG 404 HA -0.07 0.02 0.41 -0.75 4.34 3.94 1xotA1 ARG 404 HB2 -0.19 0.11 0.12 -0.04 1.90 1.90 1xotA1 ARG 404 HB3 -0.10 -0.04 0.03 -0.04 1.80 1.64 1xotA1 ARG 404 HG2 -0.19 -0.05 0.03 -0.04 1.67 1.42 1xotA1 ARG 404 HG3 -0.37 0.11 0.08 -0.04 1.67 1.45 1xotA1 ARG 404 HD2 -1.27 -0.02 -0.02 -0.04 3.22 1.86 1xotA1 ARG 404 HD3 -0.45 -0.00 -0.04 -0.04 3.22 2.68 1xotA1 GLN 405 H -0.19 0.34 -0.33 -0.55 8.47 7.75 1xotA1 GLN 405 HA -0.19 0.08 0.59 -0.75 4.36 4.09 1xotA1 GLN 405 HB2 -0.78 0.14 0.21 -0.04 2.15 1.68 1xotA1 GLN 405 HB3 -0.85 -0.04 0.00 -0.04 2.02 1.09 1xotA1 GLN 405 HG2 -0.43 -0.02 0.04 -0.04 2.40 1.96 1xotA1 GLN 405 HG3 -0.38 0.05 0.04 -0.04 2.39 2.06 1xotA1 GLN 405 HE21 -0.57 -0.11 -0.06 -0.04 6.97 6.19 1xotA1 GLN 405 HE22 -0.46 0.36 -0.00 -0.04 7.69 7.54 1xotA1 TRP 406 H 0.14 0.49 -0.06 -0.55 7.97 7.99 1xotA1 TRP 406 HA 0.23 0.05 0.50 -0.75 4.62 4.65 1xotA1 TRP 406 HB2 0.25 0.14 0.16 -0.04 3.23 3.74 1xotA1 TRP 406 HB3 0.26 -0.05 -0.01 -0.04 3.23 3.39 1xotA1 TRP 406 HD1 0.20 0.03 -0.22 -0.04 7.22 7.19 1xotA1 TRP 406 HE1 0.07 0.01 -0.05 -0.04 10.20 10.19 1xotA1 TRP 406 HE3 0.23 -0.04 0.08 -0.04 7.59 7.82 1xotA1 TRP 406 HZ2 -0.27 -0.01 -0.03 -0.04 7.44 7.08 1xotA1 TRP 406 HZ3 -0.21 0.00 -0.02 -0.04 7.13 6.86 1xotA1 TRP 406 HH2 -0.38 0.02 -0.31 -0.04 7.19 6.47 1xotA1 THR 407 H 0.16 0.59 -0.15 -0.55 8.28 8.33 1xotA1 THR 407 HA -0.05 -0.02 0.38 -0.75 4.39 3.95 1xotA1 THR 407 HB -0.03 0.11 0.14 -0.04 4.32 4.51 1xotA1 THR 407 HG23 -0.13 -0.02 -0.12 -0.04 1.22 0.90 1xotA1 ASP 408 H 0.00 0.44 -0.26 -0.55 8.40 8.03 1xotA1 ASP 408 HA -0.05 0.02 0.44 -0.75 4.63 4.28 1xotA1 ASP 408 HB2 -0.04 0.10 0.15 -0.04 2.71 2.88 1xotA1 ASP 408 HB3 -0.02 -0.03 0.05 -0.04 2.70 2.66 1xotA1 ARG 409 H 0.08 0.32 -0.46 -0.55 8.46 7.85 1xotA1 ARG 409 HA 0.03 0.07 0.41 -0.75 4.34 4.11 1xotA1 ARG 409 HB2 0.37 0.09 0.24 -0.04 1.90 2.55 1xotA1 ARG 409 HB3 0.28 -0.07 -0.15 -0.04 1.80 1.82 1xotA1 ARG 409 HG2 0.10 0.09 0.08 -0.04 1.67 1.90 1xotA1 ARG 409 HG3 0.08 0.01 0.06 -0.04 1.67 1.78 1xotA1 ARG 409 HD2 0.26 -0.05 0.02 -0.04 3.22 3.41 1xotA1 ARG 409 HD3 0.24 0.02 0.13 -0.04 3.22 3.57 1xotA1 ILE 410 H -0.07 0.66 0.07 -0.55 8.25 8.37 1xotA1 ILE 410 HA -0.50 -0.08 0.44 -0.75 4.18 3.28 1xotA1 ILE 410 HB -1.20 0.05 0.14 -0.04 1.89 0.85 1xotA1 ILE 410 HG12 -1.12 0.04 -0.03 -0.04 1.49 0.33 1xotA1 ILE 410 HG13 -1.67 -0.11 0.02 -0.04 1.21 -0.59 1xotA1 ILE 410 HG23 -0.48 0.06 0.08 -0.04 0.93 0.55 1xotA1 ILE 410 HD13 -1.16 -0.01 0.01 -0.04 0.88 -0.31 1xotA1 MET 411 H -0.35 0.63 -0.16 -0.55 8.47 8.04 1xotA1 MET 411 HA -0.62 -0.02 0.42 -0.75 4.52 3.55 1xotA1 MET 411 HB2 -0.26 0.20 0.09 -0.04 2.15 2.13 1xotA1 MET 411 HB3 -0.56 -0.03 -0.01 -0.04 2.03 1.39 1xotA1 MET 411 HG2 -0.28 0.11 0.04 -0.04 2.63 2.47 1xotA1 MET 411 HG3 -0.24 -0.07 0.00 -0.04 2.56 2.22 1xotA1 MET 411 HE3 -0.26 0.04 -0.03 -0.04 2.10 1.82 1xotA1 GLU 412 H -0.17 0.37 -0.49 -0.55 8.60 7.75 1xotA1 GLU 412 HA 0.02 0.04 0.60 -0.75 4.29 4.20 1xotA1 GLU 412 HB2 -0.01 0.25 0.24 -0.04 2.09 2.52 1xotA1 GLU 412 HB3 -0.01 -0.00 0.19 -0.04 1.99 2.13 1xotA1 GLU 412 HG2 0.06 -0.07 0.11 -0.04 2.34 2.40 1xotA1 GLU 412 HG3 0.04 0.01 0.07 -0.04 2.34 2.42 1xotA1 GLU 413 H -0.10 0.49 0.05 -0.55 8.60 8.50 1xotA1 GLU 413 HA 0.04 0.04 0.52 -0.75 4.29 4.14 1xotA1 GLU 413 HB2 0.01 -0.12 0.22 -0.04 2.09 2.16 1xotA1 GLU 413 HB3 -0.08 0.13 0.23 -0.04 1.99 2.22 1xotA1 GLU 413 HG2 0.17 0.10 -0.05 -0.04 2.34 2.52 1xotA1 GLU 413 HG3 0.10 0.02 0.20 -0.04 2.34 2.62 1xotA1 PHE 414 H -0.14 0.69 0.06 -0.55 8.34 8.40 1xotA1 PHE 414 HA -0.07 -0.04 0.48 -0.75 4.62 4.23 1xotA1 PHE 414 HB2 -0.34 0.11 0.14 -0.04 3.15 3.02 1xotA1 PHE 414 HB3 -0.13 -0.05 0.01 -0.04 3.06 2.84 1xotA1 PHE 414 HD2 -0.15 -0.00 -0.06 -0.04 7.28 7.02 1xotA1 PHE 414 HE2 -0.17 -0.01 -0.04 -0.04 7.38 7.12 1xotA1 PHE 414 HZ -0.20 0.01 -0.02 -0.04 7.32 7.07 1xotA1 PHE 415 H -0.04 0.54 -0.23 -0.55 8.34 8.07 1xotA1 PHE 415 HA 0.01 0.15 0.55 -0.75 4.62 4.57 1xotA1 PHE 415 HB2 -0.00 0.17 0.21 -0.04 3.15 3.49 1xotA1 PHE 415 HB3 -0.03 -0.09 0.08 -0.04 3.06 2.99 1xotA1 PHE 415 HD2 -0.00 -0.03 -0.12 -0.04 7.28 7.09 1xotA1 PHE 415 HE2 -0.00 0.00 -0.18 -0.04 7.38 7.16 1xotA1 PHE 415 HZ -0.01 0.02 -0.09 -0.04 7.32 7.21 1xotA1 GLN 416 H 0.12 0.46 -0.22 -0.55 8.47 8.28 1xotA1 GLN 416 HA 0.06 0.02 0.54 -0.75 4.36 4.22 1xotA1 GLN 416 HB2 0.06 0.21 0.35 -0.04 2.15 2.73 1xotA1 GLN 416 HB3 0.03 -0.01 0.14 -0.04 2.02 2.13 1xotA1 GLN 416 HG2 0.05 -0.03 0.10 -0.04 2.40 2.48 1xotA1 GLN 416 HG3 0.04 -0.01 0.06 -0.04 2.39 2.45 1xotA1 GLN 416 HE21 0.02 -0.01 0.04 -0.04 6.97 6.98 1xotA1 GLN 416 HE22 0.03 -0.02 0.09 -0.04 7.69 7.75 1xotA1 GLN 417 H 0.05 0.49 -0.02 -0.55 8.47 8.45 1xotA1 GLN 417 HA -0.18 0.02 0.43 -0.75 4.36 3.87 1xotA1 GLN 417 HB2 -0.10 0.11 0.24 -0.04 2.15 2.36 1xotA1 GLN 417 HB3 -0.02 0.17 0.28 -0.04 2.02 2.41 1xotA1 GLN 417 HG2 -0.06 0.01 -0.12 -0.04 2.40 2.19 1xotA1 GLN 417 HG3 -0.53 -0.02 0.13 -0.04 2.39 1.92 1xotA1 GLN 417 HE21 0.01 -0.16 0.07 -0.04 6.97 6.85 1xotA1 GLN 417 HE22 0.10 0.09 0.02 -0.04 7.69 7.86 1xotA1 GLY 418 H 0.08 0.49 -0.03 -0.55 8.43 8.42 1xotA1 GLY 418 HA2 0.06 -0.09 0.45 -0.51 4.01 3.92 1xotA1 GLY 418 HA3 0.07 0.27 0.35 -0.51 4.01 4.19 1xotA1 ASP 419 H 0.04 0.45 -0.32 -0.55 8.40 8.02 1xotA1 ASP 419 HA 0.03 0.00 0.46 -0.75 4.63 4.36 1xotA1 ASP 419 HB2 0.03 0.15 0.23 -0.04 2.71 3.07 1xotA1 ASP 419 HB3 0.02 -0.05 0.09 -0.04 2.70 2.72 1xotA1 LYS 420 H 0.02 0.44 -0.08 -0.55 8.42 8.24 1xotA1 LYS 420 HA 0.08 0.04 0.47 -0.75 4.32 4.15 1xotA1 LYS 420 HB2 -0.07 0.07 0.23 -0.04 1.87 2.06 1xotA1 LYS 420 HB3 0.20 -0.03 0.03 -0.04 1.79 1.95 1xotA1 LYS 420 HG2 0.05 -0.01 0.05 -0.04 1.46 1.50 1xotA1 LYS 420 HG3 -0.01 0.12 0.07 -0.04 1.46 1.59 1xotA1 LYS 420 HD2 -0.22 -0.04 -0.01 -0.04 1.69 1.39 1xotA1 LYS 420 HD3 0.05 -0.02 -0.00 -0.04 1.68 1.67 1xotA1 LYS 420 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1xotA1 LYS 420 HE3 0.01 0.00 -0.00 -0.04 2.99 2.96 1xotA1 GLU 421 H 0.17 0.62 0.05 -0.55 8.60 8.89 1xotA1 GLU 421 HA 0.21 -0.04 0.34 -0.75 4.29 4.05 1xotA1 GLU 421 HB2 0.11 0.10 0.15 -0.04 2.09 2.41 1xotA1 GLU 421 HB3 0.10 0.02 -0.18 -0.04 1.99 1.90 1xotA1 GLU 421 HG2 0.24 -0.02 0.01 -0.04 2.34 2.53 1xotA1 GLU 421 HG3 0.46 0.02 0.08 -0.04 2.34 2.85 1xotA1 ARG 422 H 0.07 0.39 -0.55 -0.55 8.46 7.82 1xotA1 ARG 422 HA 0.05 0.04 0.38 -0.75 4.34 4.05 1xotA1 ARG 422 HB2 0.05 0.10 0.13 -0.04 1.90 2.14 1xotA1 ARG 422 HB3 0.05 0.10 0.11 -0.04 1.80 2.02 1xotA1 ARG 422 HG2 0.05 0.00 0.01 -0.04 1.67 1.69 1xotA1 ARG 422 HG3 0.06 -0.04 0.04 -0.04 1.67 1.69 1xotA1 ARG 422 HD2 0.10 0.02 -0.01 -0.04 3.22 3.29 1xotA1 ARG 422 HD3 0.09 -0.02 -0.01 -0.04 3.22 3.24 1xotA1 GLU 423 H 0.06 0.50 0.04 -0.55 8.60 8.65 1xotA1 GLU 423 HA 0.04 0.02 0.52 -0.75 4.29 4.11 1xotA1 GLU 423 HB2 0.06 0.06 0.10 -0.04 2.09 2.27 1xotA1 GLU 423 HB3 0.04 -0.06 0.12 -0.04 1.99 2.04 1xotA1 GLU 423 HG2 0.03 -0.07 0.07 -0.04 2.34 2.33 1xotA1 GLU 423 HG3 0.04 0.24 0.15 -0.04 2.34 2.74 1xotA1 ARG 424 H 0.06 0.33 -0.32 -0.55 8.46 7.98 1xotA1 ARG 424 HA 0.02 0.15 0.82 -0.75 4.34 4.58 1xotA1 ARG 424 HB2 0.02 -0.06 0.01 -0.04 1.90 1.83 1xotA1 ARG 424 HB3 -0.00 -0.03 0.10 -0.04 1.80 1.83 1xotA1 ARG 424 HG2 0.07 -0.00 -0.09 -0.04 1.67 1.61 1xotA1 ARG 424 HG3 0.10 -0.04 -0.13 -0.04 1.67 1.56 1xotA1 ARG 424 HD2 -0.03 -0.02 -0.03 -0.04 3.22 3.11 1xotA1 ARG 424 HD3 0.02 0.01 -0.02 -0.04 3.22 3.19 1xotA1 GLY 425 H 0.03 0.31 -0.15 -0.55 8.43 8.08 1xotA1 GLY 425 HA2 0.02 0.02 0.32 -0.51 4.01 3.86 1xotA1 GLY 425 HA3 0.01 0.07 0.69 -0.51 4.01 4.27 1xotA1 MET 426 H 0.02 0.23 -0.04 -0.55 8.47 8.14 1xotA1 MET 426 HA -0.00 0.06 0.46 -0.75 4.52 4.28 1xotA1 MET 426 HB2 0.04 -0.01 0.05 -0.04 2.15 2.18 1xotA1 MET 426 HB3 0.00 -0.04 0.08 -0.04 2.03 2.03 1xotA1 MET 426 HG2 -0.06 0.03 -0.02 -0.04 2.63 2.54 1xotA1 MET 426 HG3 -0.02 0.02 -0.11 -0.04 2.56 2.40 1xotA1 MET 426 HE3 -0.29 -0.00 -0.04 -0.04 2.10 1.72 1xotA1 GLU 427 H 0.01 0.08 0.13 -0.55 8.60 8.27 1xotA1 GLU 427 HA 0.02 0.12 0.56 -0.75 4.29 4.23 1xotA1 GLU 427 HB2 0.01 -0.03 0.13 -0.04 2.09 2.16 1xotA1 GLU 427 HB3 0.01 -0.02 -0.11 -0.04 1.99 1.84 1xotA1 GLU 427 HG2 0.01 0.00 0.01 -0.04 2.34 2.32 1xotA1 GLU 427 HG3 0.01 0.06 0.02 -0.04 2.34 2.40 1xotA1 ILE 428 H 0.03 0.17 0.10 -0.55 8.25 8.00 1xotA1 ILE 428 HA 0.05 0.08 0.57 -0.75 4.18 4.12 1xotA1 ILE 428 HB 0.03 -0.03 -0.11 -0.04 1.89 1.74 1xotA1 ILE 428 HG12 0.04 0.04 0.02 -0.04 1.49 1.55 1xotA1 ILE 428 HG13 0.04 -0.02 -0.01 -0.04 1.21 1.18 1xotA1 ILE 428 HG23 0.04 -0.00 -0.10 -0.04 0.93 0.83 1xotA1 ILE 428 HD13 0.05 0.01 -0.09 -0.04 0.88 0.80 1xotA1 SER 429 H 0.02 0.11 0.12 -0.55 8.46 8.17 1xotA1 SER 429 HA 0.01 0.20 0.53 -0.75 4.49 4.48 1xotA1 SER 429 HB2 -0.04 -0.17 0.08 -0.04 3.95 3.78 1xotA1 SER 429 HB3 -0.02 0.08 0.09 -0.04 3.93 4.05 1xotA1 PRO 430 HA 0.03 0.09 0.31 -0.51 4.44 4.35 1xotA1 PRO 430 HB2 0.01 0.00 -0.03 -0.04 2.28 2.22 1xotA1 PRO 430 HB3 0.02 0.06 0.10 -0.04 2.02 2.15 1xotA1 PRO 430 HG2 0.01 0.04 0.07 -0.04 2.03 2.11 1xotA1 PRO 430 HG3 0.01 0.08 0.10 -0.04 2.03 2.19 1xotA1 PRO 430 HD2 0.01 0.05 0.21 -0.04 3.68 3.90 1xotA1 PRO 430 HD3 0.01 0.30 0.27 -0.04 3.65 4.19 1xotA1 MET 431 H 0.01 0.02 -0.58 -0.55 8.47 7.38 1xotA1 MET 431 HA 0.09 0.23 0.94 -0.75 4.52 5.03 1xotA1 MET 431 HB2 -0.03 -0.04 -0.08 -0.04 2.15 1.96 1xotA1 MET 431 HB3 0.05 0.03 -0.06 -0.04 2.03 2.00 1xotA1 MET 431 HG2 0.03 0.05 -0.07 -0.04 2.63 2.61 1xotA1 MET 431 HG3 0.01 -0.05 -0.22 -0.04 2.56 2.26 1xotA1 MET 431 HE3 -0.00 -0.01 -0.08 -0.04 2.10 1.97 1xotA1 CYS 432 H 0.05 0.35 0.12 -0.55 8.50 8.47 1xotA1 CYS 432 HA 0.25 0.14 0.55 -0.75 4.58 4.77 1xotA1 CYS 432 HB2 0.04 -0.01 0.12 -0.04 2.97 3.08 1xotA1 CYS 432 HB3 0.08 0.16 0.25 -0.04 2.97 3.42 1xotA1 ASP 433 H 0.12 0.11 -0.49 -0.55 8.40 7.59 1xotA1 ASP 433 HA -0.02 0.14 0.53 -0.75 4.63 4.53 1xotA1 ASP 433 HB2 0.03 0.06 -0.16 -0.04 2.71 2.60 1xotA1 ASP 433 HB3 0.03 0.02 0.04 -0.04 2.70 2.75 1xotA1 LYS 434 H -0.34 0.34 0.13 -0.55 8.42 8.00 1xotA1 LYS 434 HA -1.25 0.09 0.22 -0.75 4.32 2.63 1xotA1 LYS 434 HB2 -0.90 0.03 0.07 -0.04 1.87 1.03 1xotA1 LYS 434 HB3 -1.01 0.04 0.13 -0.04 1.79 0.91 1xotA1 LYS 434 HG2 -0.52 0.00 0.07 -0.04 1.46 0.97 1xotA1 LYS 434 HG3 -0.85 0.01 -0.14 -0.04 1.46 0.45 1xotA1 LYS 434 HD2 -0.28 0.00 -0.05 -0.04 1.69 1.32 1xotA1 LYS 434 HD3 -0.26 0.01 0.01 -0.04 1.68 1.40 1xotA1 LYS 434 HE2 -0.21 0.01 0.01 -0.04 2.99 2.77 1xotA1 LYS 434 HE3 -0.18 -0.01 -0.02 -0.04 2.99 2.74 1xotA1 HIS 435 H -0.47 0.05 -0.28 -0.55 8.41 7.16 1xotA1 HIS 435 HA -0.11 0.12 0.48 -0.75 4.63 4.37 1xotA1 HIS 435 HB2 -0.05 -0.01 -0.05 -0.04 3.26 3.12 1xotA1 HIS 435 HB3 -0.05 0.03 0.10 -0.04 3.20 3.24 1xotA1 HIS 435 HD2 -0.04 0.01 -0.03 -0.04 6.97 6.87 1xotA1 HIS 435 HE1 -0.04 0.02 -0.02 -0.04 7.75 7.66 1xotA1 THR 436 H -0.06 0.34 -0.29 -0.55 8.28 7.73 1xotA1 THR 436 HA 0.02 0.20 0.95 -0.75 4.39 4.80 1xotA1 THR 436 HB 0.02 -0.01 0.01 -0.04 4.32 4.30 1xotA1 THR 436 HG23 0.04 -0.01 -0.21 -0.04 1.22 1.01 1xotA1 ALA 437 H 0.00 0.46 0.12 -0.55 8.40 8.44 1xotA1 ALA 437 HA 0.06 -0.01 0.36 -0.75 4.34 4.00 1xotA1 ALA 437 HB3 0.20 -0.02 -0.06 -0.04 1.41 1.49 1xotA1 SER 438 H 0.05 0.13 0.19 -0.55 8.46 8.28 1xotA1 SER 438 HA 0.06 0.18 0.79 -0.75 4.49 4.77 1xotA1 SER 438 HB2 0.03 0.16 0.15 -0.04 3.95 4.25 1xotA1 SER 438 HB3 0.03 -0.07 0.20 -0.04 3.93 4.05 1xotA1 VAL 439 H 0.10 0.29 0.13 -0.55 8.24 8.21 1xotA1 VAL 439 HA 0.02 0.09 0.37 -0.75 4.13 3.85 1xotA1 VAL 439 HB 0.08 -0.04 0.13 -0.04 2.12 2.25 1xotA1 VAL 439 HG13 -0.05 0.00 -0.10 -0.04 0.97 0.79 1xotA1 VAL 439 HG23 0.15 0.04 0.06 -0.04 0.95 1.16 1xotA1 GLU 440 H 0.07 0.14 -0.06 -0.55 8.60 8.21 1xotA1 GLU 440 HA 0.13 0.06 0.32 -0.75 4.29 4.04 1xotA1 GLU 440 HB2 0.04 -0.08 0.05 -0.04 2.09 2.07 1xotA1 GLU 440 HB3 0.09 0.23 -0.03 -0.04 1.99 2.24 1xotA1 GLU 440 HG2 -0.00 0.23 -0.03 -0.04 2.34 2.50 1xotA1 GLU 440 HG3 0.18 -0.00 0.04 -0.04 2.34 2.51 1xotA1 LYS 441 H 0.03 0.08 -0.20 -0.55 8.42 7.78 1xotA1 LYS 441 HA 0.03 0.09 0.36 -0.75 4.32 4.04 1xotA1 LYS 441 HB2 0.02 0.01 0.09 -0.04 1.87 1.95 1xotA1 LYS 441 HB3 0.01 0.01 -0.03 -0.04 1.79 1.74 1xotA1 LYS 441 HG2 0.01 0.04 0.04 -0.04 1.46 1.52 1xotA1 LYS 441 HG3 0.01 -0.02 0.05 -0.04 1.46 1.46 1xotA1 LYS 441 HD2 0.01 -0.01 0.03 -0.04 1.69 1.68 1xotA1 LYS 441 HD3 0.01 0.00 0.01 -0.04 1.68 1.66 1xotA1 LYS 441 HE2 0.01 0.03 0.00 -0.04 2.99 2.99 1xotA1 LYS 441 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 1xotA1 SER 442 H 0.01 0.46 -0.33 -0.55 8.46 8.06 1xotA1 SER 442 HA 0.02 0.03 0.54 -0.75 4.49 4.33 1xotA1 SER 442 HB2 0.01 -0.08 0.05 -0.04 3.95 3.89 1xotA1 SER 442 HB3 0.02 0.03 0.07 -0.04 3.93 4.01 1xotA1 GLN 443 H -0.08 0.58 -0.04 -0.55 8.47 8.38 1xotA1 GLN 443 HA 0.06 0.01 0.58 -0.75 4.36 4.26 1xotA1 GLN 443 HB2 -0.47 0.19 0.18 -0.04 2.15 2.01 1xotA1 GLN 443 HB3 -0.37 -0.00 -0.04 -0.04 2.02 1.57 1xotA1 GLN 443 HG2 -0.61 0.01 -0.02 -0.04 2.40 1.74 1xotA1 GLN 443 HG3 -0.85 -0.00 -0.01 -0.04 2.39 1.49 1xotA1 GLN 443 HE21 -0.20 -0.02 -0.03 -0.04 6.97 6.68 1xotA1 GLN 443 HE22 -0.21 0.03 -0.03 -0.04 7.69 7.44 1xotA1 VAL 444 H 0.02 0.51 -0.09 -0.55 8.24 8.13 1xotA1 VAL 444 HA 0.12 0.02 0.41 -0.75 4.13 3.92 1xotA1 VAL 444 HB 0.06 0.09 0.10 -0.04 2.12 2.32 1xotA1 VAL 444 HG13 0.07 -0.01 -0.08 -0.04 0.97 0.91 1xotA1 VAL 444 HG23 0.12 0.07 -0.06 -0.04 0.95 1.03 1xotA1 GLY 445 H 0.06 0.44 -0.24 -0.55 8.43 8.15 1xotA1 GLY 445 HA2 0.04 0.05 0.58 -0.51 4.01 4.17 1xotA1 GLY 445 HA3 0.01 0.08 0.28 -0.51 4.01 3.87 1xotA1 PHE 446 H 0.22 0.37 -0.31 -0.55 8.34 8.07 1xotA1 PHE 446 HA 0.06 0.02 0.48 -0.75 4.62 4.43 1xotA1 PHE 446 HB2 0.03 0.14 0.21 -0.04 3.15 3.49 1xotA1 PHE 446 HB3 0.04 0.11 0.27 -0.04 3.06 3.44 1xotA1 PHE 446 HD2 0.05 0.01 0.04 -0.04 7.28 7.33 1xotA1 PHE 446 HE2 0.01 -0.01 -0.01 -0.04 7.38 7.34 1xotA1 PHE 446 HZ 0.01 0.04 -0.00 -0.04 7.32 7.33 1xotA1 ILE 447 H 0.13 0.60 -0.07 -0.55 8.25 8.37 1xotA1 ILE 447 HA -0.14 -0.10 0.43 -0.75 4.18 3.62 1xotA1 ILE 447 HB 0.10 0.10 0.16 -0.04 1.89 2.20 1xotA1 ILE 447 HG12 0.01 -0.03 0.02 -0.04 1.49 1.45 1xotA1 ILE 447 HG13 0.14 0.03 0.10 -0.04 1.21 1.44 1xotA1 ILE 447 HG23 0.07 -0.00 -0.12 -0.04 0.93 0.84 1xotA1 ILE 447 HD13 0.24 -0.00 -0.06 -0.04 0.88 1.01 1xotA1 ASP 448 H 0.11 0.53 -0.10 -0.55 8.40 8.40 1xotA1 ASP 448 HA 0.09 0.01 0.36 -0.75 4.63 4.33 1xotA1 ASP 448 HB2 0.21 0.03 0.20 -0.04 2.71 3.11 1xotA1 ASP 448 HB3 0.24 -0.02 0.01 -0.04 2.70 2.89 1xotA1 TYR 449 H 0.30 0.46 -0.16 -0.55 8.29 8.34 1xotA1 TYR 449 HA 0.07 0.13 0.61 -0.75 4.56 4.61 1xotA1 TYR 449 HB2 0.08 0.21 0.14 -0.04 3.06 3.44 1xotA1 TYR 449 HB3 0.08 -0.05 0.08 -0.04 2.98 3.04 1xotA1 TYR 449 HD2 0.06 -0.06 -0.07 -0.04 7.15 7.03 1xotA1 TYR 449 HE2 0.04 -0.01 -0.02 -0.04 6.85 6.82 1xotA1 ILE 450 H 0.04 0.26 -0.23 -0.55 8.25 7.77 1xotA1 ILE 450 HA 0.14 0.18 0.99 -0.75 4.18 4.74 1xotA1 ILE 450 HB -0.21 0.13 0.13 -0.04 1.89 1.90 1xotA1 ILE 450 HG12 0.11 0.06 -0.00 -0.04 1.49 1.62 1xotA1 ILE 450 HG13 0.16 -0.04 -0.44 -0.04 1.21 0.85 1xotA1 ILE 450 HG23 -0.41 -0.02 -0.19 -0.04 0.93 0.26 1xotA1 ILE 450 HD13 0.12 -0.03 -0.02 -0.04 0.88 0.90 1xotA1 VAL 451 H -0.28 0.36 0.27 -0.55 8.24 8.03 1xotA1 VAL 451 HA -0.03 0.11 0.58 -0.75 4.13 4.03 1xotA1 VAL 451 HB -0.12 -0.04 0.11 -0.04 2.12 2.03 1xotA1 VAL 451 HG13 0.13 0.01 -0.00 -0.04 0.97 1.07 1xotA1 VAL 451 HG23 -0.79 0.03 -0.04 -0.04 0.95 0.11 1xotA1 HIS 452 H 0.13 0.63 0.14 -0.55 8.41 8.76 1xotA1 HIS 452 HA 0.13 0.01 0.49 -0.75 4.63 4.51 1xotA1 HIS 452 HB2 0.05 -0.06 0.00 -0.04 3.26 3.21 1xotA1 HIS 452 HB3 0.05 0.21 0.07 -0.04 3.20 3.48 1xotA1 HIS 452 HD2 0.04 0.06 -0.20 -0.04 6.97 6.83 1xotA1 HIS 452 HE1 0.04 0.00 -0.02 -0.04 7.75 7.73 1xotA1 PRO 453 HA 0.02 0.04 0.53 -0.51 4.44 4.51 1xotA1 PRO 453 HB2 0.09 0.08 -0.10 -0.04 2.28 2.31 1xotA1 PRO 453 HB3 0.04 -0.00 0.01 -0.04 2.02 2.03 1xotA1 PRO 453 HG2 0.06 0.12 -0.14 -0.04 2.03 2.03 1xotA1 PRO 453 HG3 0.09 0.02 0.02 -0.04 2.03 2.11 1xotA1 PRO 453 HD2 0.11 -0.04 -0.46 -0.04 3.68 3.25 1xotA1 PRO 453 HD3 0.20 0.25 0.04 -0.04 3.65 4.09 1xotA1 LEU 454 H 0.09 0.36 -0.43 -0.55 8.37 7.84 1xotA1 LEU 454 HA 0.01 0.04 0.40 -0.75 4.35 4.04 1xotA1 LEU 454 HB2 0.16 0.04 0.10 -0.04 1.64 1.90 1xotA1 LEU 454 HB3 -0.04 0.12 0.19 -0.04 1.64 1.86 1xotA1 LEU 454 HG -0.61 -0.01 -0.29 -0.04 1.64 0.69 1xotA1 LEU 454 HD13 -0.08 -0.02 -0.02 -0.04 0.93 0.77 1xotA1 LEU 454 HD23 -0.50 -0.00 -0.13 -0.04 0.89 0.22 1xotA1 TRP 455 H 0.20 0.61 0.00 -0.55 7.97 8.24 1xotA1 TRP 455 HA 0.07 0.00 0.41 -0.75 4.62 4.36 1xotA1 TRP 455 HB2 -0.07 0.15 0.16 -0.04 3.23 3.43 1xotA1 TRP 455 HB3 -0.03 -0.06 -0.03 -0.04 3.23 3.07 1xotA1 TRP 455 HD1 -0.08 0.17 0.12 -0.04 7.22 7.39 1xotA1 TRP 455 HE1 -0.08 0.29 -0.09 -0.04 10.20 10.27 1xotA1 TRP 455 HE3 0.08 -0.08 -0.00 -0.04 7.59 7.55 1xotA1 TRP 455 HZ2 0.03 0.16 -0.30 -0.04 7.44 7.29 1xotA1 TRP 455 HZ3 -0.20 -0.02 -0.06 -0.04 7.13 6.81 1xotA1 TRP 455 HH2 -0.12 0.02 -0.11 -0.04 7.19 6.94 1xotA1 GLU 456 H -0.04 0.70 -0.15 -0.55 8.60 8.57 1xotA1 GLU 456 HA -0.03 -0.01 0.45 -0.75 4.29 3.94 1xotA1 GLU 456 HB2 -0.51 -0.02 0.08 -0.04 2.09 1.60 1xotA1 GLU 456 HB3 -0.16 0.12 0.14 -0.04 1.99 2.05 1xotA1 GLU 456 HG2 -0.02 0.00 -0.24 -0.04 2.34 2.04 1xotA1 GLU 456 HG3 -0.03 -0.05 0.01 -0.04 2.34 2.22 1xotA1 THR 457 H 0.02 0.42 -0.37 -0.55 8.28 7.80 1xotA1 THR 457 HA -0.01 0.01 0.42 -0.75 4.39 4.06 1xotA1 THR 457 HB 0.02 0.18 0.13 -0.04 4.32 4.61 1xotA1 THR 457 HG23 -0.00 -0.03 -0.13 -0.04 1.22 1.02 1xotA1 TRP 458 H 0.15 0.46 -0.06 -0.55 7.97 7.98 1xotA1 TRP 458 HA -0.11 0.03 0.44 -0.75 4.62 4.23 1xotA1 TRP 458 HB2 -0.38 0.04 0.05 -0.04 3.23 2.90 1xotA1 TRP 458 HB3 -0.19 0.05 0.12 -0.04 3.23 3.17 1xotA1 TRP 458 HD1 0.20 -0.01 -0.19 -0.04 7.22 7.18 1xotA1 TRP 458 HE1 0.04 -0.00 -0.08 -0.04 10.20 10.11 1xotA1 TRP 458 HE3 -0.16 0.00 -0.06 -0.04 7.59 7.33 1xotA1 TRP 458 HZ2 0.00 0.07 -0.03 -0.04 7.44 7.44 1xotA1 TRP 458 HZ3 -0.05 0.04 -0.06 -0.04 7.13 7.01 1xotA1 TRP 458 HH2 0.02 -0.01 -0.08 -0.04 7.19 7.07 1xotA1 ALA 459 H 0.19 0.67 -0.27 -0.55 8.40 8.44 1xotA1 ALA 459 HA -0.00 -0.10 0.21 -0.75 4.34 3.70 1xotA1 ALA 459 HB3 0.07 0.04 0.00 -0.04 1.41 1.48 1xotA1 ASP 460 H -0.04 0.38 -0.34 -0.55 8.40 7.85 1xotA1 ASP 460 HA -0.07 -0.01 0.42 -0.75 4.63 4.21 1xotA1 ASP 460 HB2 -0.05 0.13 0.18 -0.04 2.71 2.93 1xotA1 ASP 460 HB3 -0.06 -0.00 -0.04 -0.04 2.70 2.55 1xotA1 LEU 461 H -0.20 0.44 -0.13 -0.55 8.37 7.93 1xotA1 LEU 461 HA -0.18 0.04 0.44 -0.75 4.35 3.90 1xotA1 LEU 461 HB2 -0.23 -0.01 0.10 -0.04 1.64 1.46 1xotA1 LEU 461 HB3 -0.60 0.14 0.13 -0.04 1.64 1.27 1xotA1 LEU 461 HG -0.44 -0.00 -0.25 -0.04 1.64 0.91 1xotA1 LEU 461 HD13 -0.16 -0.01 -0.00 -0.04 0.93 0.72 1xotA1 LEU 461 HD23 -0.41 -0.02 -0.04 -0.04 0.89 0.38 1xotA1 VAL 462 H -0.41 0.36 -0.37 -0.55 8.24 7.26 1xotA1 VAL 462 HA -0.25 0.22 0.82 -0.75 4.13 4.16 1xotA1 VAL 462 HB -0.22 -0.13 0.11 -0.04 2.12 1.84 1xotA1 VAL 462 HG13 -0.86 0.03 -0.13 -0.04 0.97 -0.03 1xotA1 VAL 462 HG23 -0.27 -0.00 -0.10 -0.04 0.95 0.53 1xotA1 GLN 463 H -0.14 0.36 -0.36 -0.55 8.47 7.78 1xotA1 GLN 463 HA -0.07 -0.11 0.41 -0.75 4.36 3.84 1xotA1 GLN 463 HB2 -0.07 0.05 0.16 -0.04 2.15 2.25 1xotA1 GLN 463 HB3 -0.08 0.08 0.11 -0.04 2.02 2.09 1xotA1 GLN 463 HG2 -0.05 0.00 -0.05 -0.04 2.40 2.26 1xotA1 GLN 463 HG3 -0.04 0.01 -0.24 -0.04 2.39 2.07 1xotA1 GLN 463 HE21 -0.02 -0.04 0.00 -0.04 6.97 6.87 1xotA1 GLN 463 HE22 -0.03 -0.00 -0.02 -0.04 7.69 7.60 1xotA1 PRO 464 HA -0.04 0.05 0.38 -0.51 4.44 4.32 1xotA1 PRO 464 HB2 -0.02 -0.06 0.19 -0.04 2.28 2.35 1xotA1 PRO 464 HB3 -0.03 0.05 0.11 -0.04 2.02 2.11 1xotA1 PRO 464 HG2 -0.03 -0.01 -0.02 -0.04 2.03 1.94 1xotA1 PRO 464 HG3 -0.03 0.04 0.06 -0.04 2.03 2.06 1xotA1 PRO 464 HD2 -0.04 0.06 0.30 -0.04 3.68 3.96 1xotA1 PRO 464 HD3 -0.04 0.17 0.26 -0.04 3.65 4.01 1xotA1 ASP 465 H -0.06 0.75 0.13 -0.55 8.40 8.67 1xotA1 ASP 465 HA -0.03 0.03 0.30 -0.75 4.63 4.18 1xotA1 ASP 465 HB2 -0.03 0.03 0.06 -0.04 2.71 2.73 1xotA1 ASP 465 HB3 -0.02 -0.02 0.19 -0.04 2.70 2.81 1xotA1 ALA 466 H -0.03 0.18 -0.42 -0.55 8.40 7.59 1xotA1 ALA 466 HA -0.06 0.19 0.87 -0.75 4.34 4.58 1xotA1 ALA 466 HB3 0.19 0.03 -0.01 -0.04 1.41 1.58 1xotA1 GLN 467 H -0.03 0.51 -0.14 -0.55 8.47 8.27 1xotA1 GLN 467 HA -0.01 0.08 0.46 -0.75 4.36 4.14 1xotA1 GLN 467 HB2 -0.02 0.21 0.19 -0.04 2.15 2.49 1xotA1 GLN 467 HB3 -0.02 -0.00 0.07 -0.04 2.02 2.03 1xotA1 GLN 467 HG2 -0.01 0.04 0.03 -0.04 2.40 2.43 1xotA1 GLN 467 HG3 -0.00 -0.04 -0.01 -0.04 2.39 2.30 1xotA1 GLN 467 HE21 0.02 0.03 -0.02 -0.04 6.97 6.96 1xotA1 GLN 467 HE22 0.01 -0.00 -0.01 -0.04 7.69 7.65 1xotA1 ASP 468 H -0.05 0.23 -0.06 -0.55 8.40 7.97 1xotA1 ASP 468 HA -0.03 0.05 0.34 -0.75 4.63 4.23 1xotA1 ASP 468 HB2 -0.10 0.05 0.02 -0.04 2.71 2.64 1xotA1 ASP 468 HB3 -0.04 0.01 0.03 -0.04 2.70 2.66 1xotA1 ILE 469 H -0.17 0.10 -0.53 -0.55 8.25 7.10 1xotA1 ILE 469 HA -0.23 0.13 0.51 -0.75 4.18 3.84 1xotA1 ILE 469 HB -0.29 0.16 0.10 -0.04 1.89 1.83 1xotA1 ILE 469 HG12 -1.15 0.06 0.02 -0.04 1.49 0.37 1xotA1 ILE 469 HG13 -0.55 -0.11 0.00 -0.04 1.21 0.52 1xotA1 ILE 469 HG23 -0.83 0.01 -0.05 -0.04 0.93 0.02 1xotA1 ILE 469 HD13 -1.07 0.01 0.01 -0.04 0.88 -0.22 1xotA1 LEU 470 H -0.07 0.41 -0.08 -0.55 8.37 8.09 1xotA1 LEU 470 HA -0.03 0.03 0.45 -0.75 4.35 4.05 1xotA1 LEU 470 HB2 0.01 0.12 0.19 -0.04 1.64 1.92 1xotA1 LEU 470 HB3 0.04 0.00 0.00 -0.04 1.64 1.64 1xotA1 LEU 470 HG 0.09 -0.06 0.03 -0.04 1.64 1.66 1xotA1 LEU 470 HD13 0.04 0.00 -0.18 -0.04 0.93 0.75 1xotA1 LEU 470 HD23 0.03 -0.00 -0.02 -0.04 0.89 0.85 1xotA1 ASP 471 H -0.02 0.54 -0.12 -0.55 8.40 8.26 1xotA1 ASP 471 HA 0.03 0.02 0.41 -0.75 4.63 4.34 1xotA1 ASP 471 HB2 -0.00 0.11 0.09 -0.04 2.71 2.86 1xotA1 ASP 471 HB3 0.01 -0.04 -0.03 -0.04 2.70 2.61 1xotA1 THR 472 H -0.02 0.42 -0.23 -0.55 8.28 7.89 1xotA1 THR 472 HA 0.02 -0.03 0.47 -0.75 4.39 4.10 1xotA1 THR 472 HB -0.02 0.20 0.15 -0.04 4.32 4.60 1xotA1 THR 472 HG23 0.04 -0.03 -0.27 -0.04 1.22 0.91 1xotA1 LEU 473 H -0.04 0.47 -0.15 -0.55 8.37 8.10 1xotA1 LEU 473 HA -0.05 0.28 0.49 -0.75 4.35 4.32 1xotA1 LEU 473 HB2 -0.12 0.13 0.15 -0.04 1.64 1.75 1xotA1 LEU 473 HB3 0.05 0.12 0.19 -0.04 1.64 1.96 1xotA1 LEU 473 HG 0.11 -0.07 -0.16 -0.04 1.64 1.48 1xotA1 LEU 473 HD13 -0.10 -0.02 -0.13 -0.04 0.93 0.64 1xotA1 LEU 473 HD23 0.04 -0.01 -0.12 -0.04 0.89 0.75 1xotA1 GLU 474 H 0.06 0.56 -0.11 -0.55 8.60 8.56 1xotA1 GLU 474 HA 0.05 -0.02 0.37 -0.75 4.29 3.93 1xotA1 GLU 474 HB2 0.05 0.11 0.09 -0.04 2.09 2.30 1xotA1 GLU 474 HB3 0.04 -0.04 0.06 -0.04 1.99 2.00 1xotA1 GLU 474 HG2 -0.03 -0.04 0.02 -0.04 2.34 2.25 1xotA1 GLU 474 HG3 0.12 -0.02 0.05 -0.04 2.34 2.45 1xotA1 ASP 475 H 0.06 0.37 -0.49 -0.55 8.40 7.80 1xotA1 ASP 475 HA 0.10 0.08 0.71 -0.75 4.63 4.76 1xotA1 ASP 475 HB2 0.06 0.14 0.18 -0.04 2.71 3.04 1xotA1 ASP 475 HB3 0.07 -0.09 0.02 -0.04 2.70 2.66 1xotA1 ASN 476 H 0.12 0.68 0.08 -0.55 8.53 8.86 1xotA1 ASN 476 HA 0.28 -0.03 0.56 -0.75 4.76 4.82 1xotA1 ASN 476 HB2 0.14 0.25 0.30 -0.04 2.88 3.54 1xotA1 ASN 476 HB3 0.56 -0.13 0.09 -0.04 2.79 3.28 1xotA1 ASN 476 HD21 0.09 0.35 -0.14 -0.04 7.03 7.28 1xotA1 ASN 476 HD22 -0.08 0.05 -0.04 -0.04 7.74 7.62 1xotA1 ARG 477 H 0.18 0.68 0.04 -0.55 8.46 8.81 1xotA1 ARG 477 HA 0.30 -0.00 0.37 -0.75 4.34 4.26 1xotA1 ARG 477 HB2 0.12 0.02 0.07 -0.04 1.90 2.07 1xotA1 ARG 477 HB3 0.10 0.06 0.07 -0.04 1.80 1.99 1xotA1 ARG 477 HG2 0.13 -0.08 -0.00 -0.04 1.67 1.67 1xotA1 ARG 477 HG3 0.09 -0.02 0.02 -0.04 1.67 1.72 1xotA1 ARG 477 HD2 0.02 0.01 -0.05 -0.04 3.22 3.16 1xotA1 ARG 477 HD3 0.06 0.04 -0.23 -0.04 3.22 3.06 1xotA1 ASN 478 H 0.15 0.30 -0.44 -0.55 8.53 8.00 1xotA1 ASN 478 HA 0.09 0.01 0.38 -0.75 4.76 4.49 1xotA1 ASN 478 HB2 0.12 0.10 0.21 -0.04 2.88 3.27 1xotA1 ASN 478 HB3 0.09 -0.04 0.03 -0.04 2.79 2.83 1xotA1 ASN 478 HD21 0.04 -0.05 0.03 -0.04 7.03 7.01 1xotA1 ASN 478 HD22 0.05 -0.03 0.04 -0.04 7.74 7.77 1xotA1 TRP 479 H 0.35 0.35 -0.45 -0.55 7.97 7.66 1xotA1 TRP 479 HA -0.01 0.04 0.48 -0.75 4.62 4.38 1xotA1 TRP 479 HB2 0.00 0.08 0.16 -0.04 3.23 3.43 1xotA1 TRP 479 HB3 -0.03 0.05 0.21 -0.04 3.23 3.42 1xotA1 TRP 479 HD1 -0.04 0.01 0.02 -0.04 7.22 7.17 1xotA1 TRP 479 HE1 -0.07 -0.01 -0.03 -0.04 10.20 10.05 1xotA1 TRP 479 HE3 -0.82 0.05 -0.09 -0.04 7.59 6.69 1xotA1 TRP 479 HZ2 -0.12 -0.00 -0.04 -0.04 7.44 7.24 1xotA1 TRP 479 HZ3 -1.03 -0.03 -0.04 -0.04 7.13 5.99 1xotA1 TRP 479 HH2 -0.22 -0.01 -0.03 -0.04 7.19 6.89 1xotA1 TYR 480 H 0.44 0.62 0.01 -0.55 8.29 8.80 1xotA1 TYR 480 HA -0.21 -0.03 0.35 -0.75 4.56 3.93 1xotA1 TYR 480 HB2 0.22 0.15 0.17 -0.04 3.06 3.55 1xotA1 TYR 480 HB3 0.08 -0.01 -0.00 -0.04 2.98 3.01 1xotA1 TYR 480 HD2 0.19 0.03 0.03 -0.04 7.15 7.36 1xotA1 TYR 480 HE2 -0.34 -0.03 -0.07 -0.04 6.85 6.37 1xotA1 GLN 481 H 0.12 0.60 -0.24 -0.55 8.47 8.41 1xotA1 GLN 481 HA 0.03 -0.04 0.41 -0.75 4.36 4.00 1xotA1 GLN 481 HB2 0.06 -0.05 0.07 -0.04 2.15 2.19 1xotA1 GLN 481 HB3 0.04 0.09 0.11 -0.04 2.02 2.22 1xotA1 GLN 481 HG2 0.02 -0.02 -0.04 -0.04 2.40 2.32 1xotA1 GLN 481 HG3 -0.00 0.05 -0.19 -0.04 2.39 2.21 1xotA1 GLN 481 HE21 0.02 -0.03 -0.01 -0.04 6.97 6.91 1xotA1 GLN 481 HE22 0.02 0.01 -0.02 -0.04 7.69 7.66 1xotA1 SER 482 H -0.13 0.45 -0.23 -0.55 8.46 8.00 1xotA1 SER 482 HA -0.10 0.07 0.55 -0.75 4.49 4.26 1xotA1 SER 482 HB2 -0.14 -0.09 0.15 -0.04 3.95 3.82 1xotA1 SER 482 HB3 -0.09 0.00 0.16 -0.04 3.93 3.96 1xotA1 MET 483 H -0.31 0.34 -0.50 -0.55 8.47 7.45 1xotA1 MET 483 HA -0.29 0.11 0.69 -0.75 4.52 4.28 1xotA1 MET 483 HB2 -0.40 0.14 0.12 -0.04 2.15 1.97 1xotA1 MET 483 HB3 -0.27 -0.12 0.14 -0.04 2.03 1.74 1xotA1 MET 483 HG2 -1.41 0.12 -0.10 -0.04 2.63 1.20 1xotA1 MET 483 HG3 -1.32 -0.09 -0.02 -0.04 2.56 1.09 1xotA1 MET 483 HE3 -0.03 -0.02 -0.00 -0.04 2.10 2.00 1xotA1 ILE 484 H -0.10 0.40 -0.28 -0.55 8.25 7.73 1xotA1 ILE 484 HA -0.04 0.14 0.93 -0.75 4.18 4.46 1xotA1 ILE 484 HB -0.01 -0.06 0.04 -0.04 1.89 1.82 1xotA1 ILE 484 HG12 -0.03 0.32 0.22 -0.04 1.49 1.96 1xotA1 ILE 484 HG13 -0.01 -0.04 -0.01 -0.04 1.21 1.11 1xotA1 ILE 484 HG23 -0.00 -0.02 -0.08 -0.04 0.93 0.78 1xotA1 ILE 484 HD13 0.01 -0.03 0.01 -0.04 0.88 0.83 1xotA1 PRO 485 HA -0.03 0.17 0.42 -0.51 4.44 4.50 1xotA1 PRO 485 HB2 -0.01 0.00 0.07 -0.04 2.28 2.30 1xotA1 PRO 485 HB3 -0.02 0.03 0.06 -0.04 2.02 2.05 1xotA1 PRO 485 HG2 -0.02 0.01 0.07 -0.04 2.03 2.06 1xotA1 PRO 485 HG3 -0.03 0.06 0.02 -0.04 2.03 2.04 1xotA1 PRO 485 HD2 -0.02 0.05 0.18 -0.04 3.68 3.85 1xotA1 PRO 485 HD3 -0.04 0.26 0.13 -0.04 3.65 3.96