REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1bct_1_A DATA FIRST_RESID 163 DATA SEQUENCE MRPEVASTFK VLRNVTVVLW SAYPVVWLIG SEGAGIVPLN IETLLFMVLD DATA SEQUENCE VSAKVGFGLI LLRSRAIFG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 163 M HA 0.000 4.486 4.480 0.010 0.000 0.000 163 M C 0.000 176.306 176.300 0.010 0.000 0.000 163 M CA 0.000 55.306 55.300 0.010 0.000 0.000 163 M CB 0.000 32.606 32.600 0.010 0.000 0.000 164 R N 0.754 121.262 120.500 0.013 0.000 2.512 164 R HA 0.312 4.658 4.340 0.011 0.000 0.291 164 R C -1.910 174.400 176.300 0.017 0.000 1.097 164 R CA -0.984 55.124 56.100 0.013 0.000 0.940 164 R CB 0.806 31.114 30.300 0.013 0.000 1.198 164 R HN 0.318 8.596 8.270 0.014 0.000 0.429 165 P HA 0.056 4.490 4.420 0.022 0.000 0.225 165 P C -1.147 176.166 177.300 0.021 0.000 1.768 165 P CA -0.502 62.610 63.100 0.019 0.000 0.943 165 P CB -0.729 30.981 31.700 0.016 0.000 1.936 166 E N 0.583 120.797 120.200 0.024 0.000 2.410 166 E HA -0.152 4.208 4.350 0.016 0.000 0.255 166 E C 1.520 178.139 176.600 0.032 0.000 1.194 166 E CA -0.142 56.272 56.400 0.023 0.000 0.955 166 E CB 0.592 30.306 29.700 0.024 0.000 0.988 166 E HN -0.633 7.653 8.360 0.025 0.089 0.461 167 V N 2.627 122.553 119.914 0.021 0.000 2.261 167 V HA -0.411 3.726 4.120 0.029 0.000 0.246 167 V C 1.600 177.725 176.094 0.052 0.000 1.047 167 V CA 4.009 66.321 62.300 0.020 0.000 1.015 167 V CB -0.524 31.288 31.823 -0.018 0.000 0.642 167 V HN 0.311 8.508 8.190 0.011 0.000 0.446 168 A N -2.102 120.744 122.820 0.043 0.000 1.865 168 A HA -0.266 4.121 4.320 0.111 0.000 0.217 168 A C 2.384 180.048 177.584 0.134 0.000 1.191 168 A CA 3.315 55.406 52.037 0.091 0.000 0.623 168 A CB -1.098 17.936 19.000 0.056 0.000 0.826 168 A HN 0.010 8.172 8.150 0.019 0.000 0.444 169 S N -2.522 113.227 115.700 0.083 0.000 2.377 169 S HA -0.391 4.116 4.470 0.062 0.000 0.224 169 S C 2.034 176.683 174.600 0.081 0.000 1.042 169 S CA 3.577 61.818 58.200 0.068 0.000 1.086 169 S CB -0.503 62.723 63.200 0.044 0.000 0.995 169 S HN -0.104 8.242 8.310 0.060 0.000 0.428 170 T N 3.311 117.917 114.554 0.087 0.000 2.720 170 T HA -0.313 4.070 4.350 0.055 0.000 0.268 170 T C 1.559 176.335 174.700 0.127 0.000 1.037 170 T CA 3.827 65.978 62.100 0.086 0.000 1.144 170 T CB -0.152 68.762 68.868 0.076 0.000 0.864 170 T HN -0.426 7.860 8.240 0.078 0.000 0.444 171 F N 2.385 122.334 119.950 -0.001 0.000 2.069 171 F HA -0.438 4.086 4.527 -0.004 0.000 0.298 171 F C 1.121 176.920 175.800 -0.002 0.000 1.113 171 F CA 3.740 61.738 58.000 -0.003 0.000 1.214 171 F CB -0.032 38.965 39.000 -0.005 0.000 0.978 171 F HN -0.321 8.154 8.300 0.291 0.000 0.474 172 K N -1.377 119.029 120.400 0.011 0.000 2.063 172 K HA -0.359 3.821 4.320 -0.234 0.000 0.208 172 K C 2.360 178.901 176.600 -0.099 0.000 1.048 172 K CA 3.285 59.514 56.287 -0.096 0.000 0.928 172 K CB -0.664 31.844 32.500 0.013 0.000 0.713 172 K HN -0.298 8.068 8.250 0.194 0.000 0.442 173 V N 0.361 120.252 119.914 -0.038 0.000 2.282 173 V HA -0.493 3.611 4.120 -0.026 0.000 0.249 173 V C 1.508 177.567 176.094 -0.057 0.000 1.057 173 V CA 4.558 66.840 62.300 -0.031 0.000 1.032 173 V CB -0.363 31.460 31.823 -0.001 0.000 0.645 173 V HN -0.216 7.975 8.190 0.001 0.000 0.447 174 L N -0.866 120.311 121.223 -0.078 0.000 1.971 174 L HA -0.550 3.759 4.340 -0.052 0.000 0.215 174 L C 1.587 178.374 176.870 -0.137 0.000 1.072 174 L CA 3.561 58.345 54.840 -0.094 0.000 0.758 174 L CB -0.333 41.668 42.059 -0.096 0.000 0.889 174 L HN -0.073 8.123 8.230 -0.057 0.000 0.433 175 R N -2.317 118.037 120.500 -0.243 0.000 2.096 175 R HA -0.383 3.831 4.340 -0.209 0.000 0.240 175 R C 2.624 178.854 176.300 -0.116 0.000 1.139 175 R CA 2.779 58.743 56.100 -0.227 0.000 0.952 175 R CB -0.942 29.158 30.300 -0.332 0.000 0.854 175 R HN -0.245 7.820 8.270 -0.342 0.000 0.436 176 N N -0.817 117.829 118.700 -0.090 0.000 2.018 176 N HA -0.305 4.420 4.740 -0.025 0.000 0.196 176 N C 2.038 177.542 175.510 -0.011 0.000 1.043 176 N CA 3.291 56.319 53.050 -0.036 0.000 0.856 176 N CB -0.309 38.161 38.487 -0.027 0.000 1.042 176 N HN -0.177 8.135 8.380 -0.113 0.000 0.423 177 V N -0.343 119.561 119.914 -0.016 0.000 2.252 177 V HA -0.526 3.603 4.120 0.015 0.000 0.249 177 V C 1.935 178.041 176.094 0.020 0.000 1.056 177 V CA 4.875 67.177 62.300 0.004 0.000 1.022 177 V CB -0.424 31.398 31.823 -0.002 0.000 0.641 177 V HN 0.110 8.282 8.190 -0.031 0.000 0.445 178 T N 0.230 114.784 114.554 -0.001 0.000 2.684 178 T HA -0.442 3.925 4.350 0.029 0.000 0.267 178 T C 2.153 176.899 174.700 0.077 0.000 1.036 178 T CA 4.401 66.510 62.100 0.015 0.000 1.148 178 T CB -0.564 68.283 68.868 -0.036 0.000 0.863 178 T HN -0.126 8.097 8.240 -0.029 0.000 0.436 179 V N 2.872 122.824 119.914 0.063 0.000 2.287 179 V HA -0.502 3.743 4.120 0.208 0.000 0.248 179 V C 1.968 178.201 176.094 0.231 0.000 1.053 179 V CA 4.506 66.901 62.300 0.158 0.000 1.027 179 V CB -0.567 31.307 31.823 0.085 0.000 0.646 179 V HN -0.272 7.923 8.190 0.009 0.000 0.447 180 V N 0.363 120.354 119.914 0.129 0.000 2.255 180 V HA -0.457 3.721 4.120 0.097 0.000 0.247 180 V C 2.185 178.346 176.094 0.111 0.000 1.051 180 V CA 4.884 67.244 62.300 0.101 0.000 1.018 180 V CB -0.362 31.496 31.823 0.059 0.000 0.641 180 V HN -0.275 7.967 8.190 0.085 0.000 0.445 181 L N -1.000 120.292 121.223 0.116 0.000 1.990 181 L HA -0.515 3.885 4.340 0.100 0.000 0.213 181 L C 1.602 178.576 176.870 0.173 0.000 1.072 181 L CA 3.038 57.951 54.840 0.122 0.000 0.755 181 L CB -0.110 42.008 42.059 0.098 0.000 0.889 181 L HN -0.306 7.984 8.230 0.099 0.000 0.432 182 W N -1.372 119.944 121.300 0.027 0.000 2.315 182 W HA -0.487 4.185 4.660 0.019 0.000 0.323 182 W C 2.496 179.072 176.519 0.096 0.000 1.233 182 W CA 3.644 61.011 57.345 0.037 0.000 1.267 182 W CB -0.213 29.245 29.460 -0.003 0.000 1.160 182 W HN 0.059 8.434 8.180 0.325 0.000 0.474 183 S N 0.405 115.985 115.700 -0.200 0.000 2.368 183 S HA -0.444 3.447 4.470 -0.966 0.000 0.225 183 S C 2.150 176.608 174.600 -0.236 0.000 1.030 183 S CA 3.241 61.172 58.200 -0.449 0.000 0.999 183 S CB -0.853 62.242 63.200 -0.174 0.000 0.844 183 S HN -0.194 8.225 8.310 0.182 0.000 0.459 184 A N 0.504 123.283 122.820 -0.070 0.000 2.019 184 A HA -0.216 4.080 4.320 -0.040 0.000 0.219 184 A C 0.971 178.563 177.584 0.015 0.000 1.164 184 A CA 2.382 54.409 52.037 -0.017 0.000 0.644 184 A CB -0.881 18.138 19.000 0.031 0.000 0.805 184 A HN -0.034 8.106 8.150 -0.016 0.000 0.449 185 Y N -0.455 119.785 120.300 -0.100 0.000 2.097 185 Y HA -0.292 4.263 4.550 0.008 0.000 0.282 185 Y C -1.543 174.356 175.900 -0.002 0.000 1.152 185 Y CA 4.343 62.417 58.100 -0.042 0.000 1.136 185 Y CB -2.415 36.015 38.460 -0.050 0.000 0.975 185 Y HN -0.446 7.696 8.280 0.071 0.181 0.498 186 P HA -0.228 4.074 4.420 -0.197 0.000 0.217 186 P C 1.517 178.811 177.300 -0.009 0.000 1.150 186 P CA 3.060 66.078 63.100 -0.137 0.000 0.832 186 P CB -0.670 30.956 31.700 -0.124 0.000 0.787 187 V N -0.132 119.749 119.914 -0.054 0.000 2.233 187 V HA -0.508 3.596 4.120 -0.026 0.000 0.247 187 V C 2.161 178.227 176.094 -0.047 0.000 1.050 187 V CA 4.380 66.657 62.300 -0.039 0.000 1.010 187 V CB -0.492 31.303 31.823 -0.048 0.000 0.637 187 V HN -0.894 7.244 8.190 -0.086 0.000 0.444 188 V N -0.587 119.296 119.914 -0.051 0.000 2.287 188 V HA -0.483 3.604 4.120 -0.056 0.000 0.248 188 V C 1.523 177.568 176.094 -0.082 0.000 1.053 188 V CA 4.768 67.035 62.300 -0.055 0.000 1.027 188 V CB -0.476 31.336 31.823 -0.019 0.000 0.646 188 V HN -0.137 8.025 8.190 -0.047 0.000 0.447 189 W N -0.198 120.934 121.300 -0.280 0.000 2.315 189 W HA -0.417 4.103 4.660 -0.233 0.000 0.323 189 W C 1.840 178.261 176.519 -0.163 0.000 1.233 189 W CA 4.191 61.374 57.345 -0.269 0.000 1.267 189 W CB -0.230 28.990 29.460 -0.399 0.000 1.160 189 W HN -0.199 7.934 8.180 -0.079 0.000 0.474 190 L N 0.981 122.010 121.223 -0.323 0.000 2.021 190 L HA -0.382 3.331 4.340 -1.045 0.000 0.215 190 L C 2.419 179.026 176.870 -0.438 0.000 1.074 190 L CA 3.192 57.718 54.840 -0.524 0.000 0.760 190 L CB -0.786 41.191 42.059 -0.136 0.000 0.889 190 L HN -0.084 8.200 8.230 0.090 0.000 0.433 191 I N -0.994 119.417 120.570 -0.266 0.000 2.091 191 I HA -0.472 3.592 4.170 -0.177 0.000 0.239 191 I C 1.948 177.917 176.117 -0.246 0.000 1.061 191 I CA 3.857 65.035 61.300 -0.204 0.000 1.317 191 I CB -0.231 37.692 38.000 -0.129 0.000 1.031 191 I HN -0.281 7.811 8.210 -0.196 0.000 0.401 192 G N -4.130 104.505 108.800 -0.276 0.000 3.332 192 G HA2 -0.063 3.784 3.960 -0.188 0.000 0.242 192 G HA3 -0.063 3.778 3.960 -0.199 0.000 0.242 192 G C -0.851 173.809 174.900 -0.401 0.000 1.276 192 G CA 0.092 45.037 45.100 -0.259 0.000 0.988 192 G HN -0.182 7.953 8.290 -0.259 0.000 0.517 193 S N -1.453 113.918 115.700 -0.549 0.000 2.665 193 S HA 0.194 4.448 4.470 -0.359 0.000 0.226 193 S C 0.700 175.014 174.600 -0.476 0.000 0.773 193 S CA -0.482 57.370 58.200 -0.580 0.000 1.041 193 S CB 0.661 63.250 63.200 -1.018 0.000 1.570 193 S HN -0.455 7.324 8.310 -0.539 0.207 0.470 194 E N 3.994 124.001 120.200 -0.321 0.000 2.026 194 E HA -0.364 3.850 4.350 -0.228 0.000 0.206 194 E C 1.305 177.810 176.600 -0.159 0.000 1.028 194 E CA 3.055 59.325 56.400 -0.216 0.000 0.845 194 E CB -1.160 28.449 29.700 -0.152 0.000 0.772 194 E HN -0.746 7.432 8.360 -0.303 0.000 0.462 195 G N -2.583 106.142 108.800 -0.126 0.000 2.408 195 G HA2 -0.101 3.819 3.960 -0.068 0.000 0.215 195 G HA3 -0.101 3.818 3.960 -0.069 0.000 0.215 195 G C 1.219 176.072 174.900 -0.078 0.000 1.156 195 G CA 0.233 45.283 45.100 -0.083 0.000 0.793 195 G HN -0.077 8.136 8.290 -0.129 0.000 0.535 196 A N 2.775 125.533 122.820 -0.103 0.000 1.841 196 A HA -0.177 4.124 4.320 -0.033 0.000 0.216 196 A C 1.702 179.267 177.584 -0.031 0.000 1.199 196 A CA 2.356 54.353 52.037 -0.066 0.000 0.621 196 A CB -0.232 18.717 19.000 -0.085 0.000 0.835 196 A HN -0.471 7.598 8.150 -0.135 0.000 0.445 197 G N -4.354 104.391 108.800 -0.090 0.000 3.496 197 G HA2 0.181 4.237 3.960 0.159 0.000 0.273 197 G HA3 0.181 4.199 3.960 0.096 0.000 0.273 197 G C 0.014 174.925 174.900 0.018 0.000 1.279 197 G CA -0.695 44.437 45.100 0.053 0.000 1.041 197 G HN -0.375 7.645 8.290 -0.246 0.122 0.539 198 I N 1.033 121.592 120.570 -0.019 0.000 2.315 198 I HA -0.355 3.802 4.170 -0.023 0.000 0.248 198 I C 0.723 176.856 176.117 0.026 0.000 1.117 198 I CA 1.909 63.203 61.300 -0.010 0.000 1.404 198 I CB 0.550 38.535 38.000 -0.024 0.000 1.071 198 I HN -0.740 7.252 8.210 -0.034 0.197 0.419 199 V N 0.618 120.555 119.914 0.038 0.000 2.233 199 V HA -0.426 3.712 4.120 0.031 0.000 0.252 199 V C -0.988 175.138 176.094 0.052 0.000 1.063 199 V CA 6.668 68.993 62.300 0.043 0.000 1.032 199 V CB -2.980 28.871 31.823 0.047 0.000 0.645 199 V HN -0.197 7.993 8.190 0.037 0.022 0.446 200 P HA -0.208 4.245 4.420 0.056 0.000 0.216 200 P C 1.343 178.683 177.300 0.066 0.000 1.153 200 P CA 2.825 65.969 63.100 0.073 0.000 0.848 200 P CB -0.625 31.136 31.700 0.101 0.000 0.787 201 L N -1.024 120.241 121.223 0.071 0.000 1.990 201 L HA -0.440 3.936 4.340 0.060 0.000 0.213 201 L C 1.848 178.746 176.870 0.048 0.000 1.072 201 L CA 3.018 57.891 54.840 0.055 0.000 0.755 201 L CB -0.805 41.276 42.059 0.037 0.000 0.889 201 L HN -0.683 7.597 8.230 0.083 0.000 0.432 202 N N -0.675 118.048 118.700 0.038 0.000 2.036 202 N HA -0.404 4.355 4.740 0.032 0.000 0.195 202 N C 2.633 178.167 175.510 0.041 0.000 1.037 202 N CA 3.496 56.566 53.050 0.034 0.000 0.855 202 N CB -0.301 38.200 38.487 0.024 0.000 1.033 202 N HN -0.157 8.244 8.380 0.035 0.000 0.423 203 I N 0.270 120.865 120.570 0.041 0.000 2.118 203 I HA -0.594 3.598 4.170 0.037 0.000 0.241 203 I C 1.715 177.862 176.117 0.050 0.000 1.070 203 I CA 4.377 65.702 61.300 0.040 0.000 1.327 203 I CB -0.244 37.778 38.000 0.036 0.000 1.034 203 I HN -0.414 7.820 8.210 0.040 0.000 0.405 204 E N -0.703 119.529 120.200 0.053 0.000 2.058 204 E HA -0.352 4.028 4.350 0.050 0.000 0.194 204 E C 2.192 178.858 176.600 0.111 0.000 0.997 204 E CA 3.141 59.578 56.400 0.061 0.000 0.801 204 E CB -0.505 29.222 29.700 0.044 0.000 0.746 204 E HN -0.357 8.032 8.360 0.049 0.000 0.450 205 T N 3.104 117.726 114.554 0.113 0.000 2.665 205 T HA -0.401 4.092 4.350 0.238 0.000 0.268 205 T C 2.129 176.901 174.700 0.121 0.000 1.035 205 T CA 5.052 67.239 62.100 0.145 0.000 1.151 205 T CB -0.388 68.530 68.868 0.084 0.000 0.862 205 T HN -0.137 8.154 8.240 0.085 0.000 0.438 206 L N 1.788 123.057 121.223 0.077 0.000 1.989 206 L HA -0.305 4.057 4.340 0.036 0.000 0.211 206 L C 0.918 177.836 176.870 0.079 0.000 1.071 206 L CA 3.209 58.083 54.840 0.056 0.000 0.749 206 L CB -0.721 41.362 42.059 0.040 0.000 0.890 206 L HN -0.090 8.180 8.230 0.066 0.000 0.431 207 L N -0.961 120.317 121.223 0.093 0.000 1.990 207 L HA -0.437 3.948 4.340 0.075 0.000 0.213 207 L C 1.961 178.936 176.870 0.174 0.000 1.072 207 L CA 3.410 58.311 54.840 0.101 0.000 0.755 207 L CB -1.433 40.672 42.059 0.077 0.000 0.889 207 L HN -0.340 7.939 8.230 0.082 0.000 0.432 208 F N -0.055 119.898 119.950 0.004 0.000 2.065 208 F HA -0.444 4.086 4.527 0.004 0.000 0.298 208 F C 1.640 177.441 175.800 0.001 0.000 1.112 208 F CA 2.057 60.059 58.000 0.003 0.000 1.212 208 F CB -0.728 38.273 39.000 0.001 0.000 0.975 208 F HN -0.029 8.443 8.300 0.287 0.000 0.476 209 M N 0.032 119.654 119.600 0.036 0.000 2.082 209 M HA -0.498 3.992 4.480 -0.259 -0.165 0.258 209 M C 1.902 178.185 176.300 -0.028 0.000 1.069 209 M CA 4.059 59.296 55.300 -0.104 0.000 1.102 209 M CB 0.018 32.573 32.600 -0.074 0.000 1.336 209 M HN -0.177 8.176 8.290 0.105 0.000 0.404 210 V N -0.654 119.276 119.914 0.027 0.000 2.282 210 V HA -0.558 3.570 4.120 0.013 0.000 0.249 210 V C 1.806 177.926 176.094 0.044 0.000 1.057 210 V CA 4.859 67.178 62.300 0.031 0.000 1.032 210 V CB -0.664 31.183 31.823 0.041 0.000 0.645 210 V HN -0.171 8.046 8.190 0.045 0.000 0.447 211 L N -0.374 120.900 121.223 0.085 0.000 1.990 211 L HA -0.437 3.949 4.340 0.076 0.000 0.213 211 L C 2.404 179.318 176.870 0.074 0.000 1.072 211 L CA 3.133 58.033 54.840 0.100 0.000 0.755 211 L CB -0.992 41.169 42.059 0.169 0.000 0.889 211 L HN -0.417 7.881 8.230 0.113 0.000 0.432 212 D N -0.730 119.698 120.400 0.046 0.000 2.106 212 D HA -0.339 4.306 4.640 0.009 0.000 0.191 212 D C 2.673 178.961 176.300 -0.020 0.000 0.997 212 D CA 3.404 57.390 54.000 -0.024 0.000 0.834 212 D CB -0.709 39.995 40.800 -0.161 0.000 0.956 212 D HN -0.238 8.169 8.370 0.062 0.000 0.448 213 V N -0.513 119.386 119.914 -0.023 0.000 2.252 213 V HA -0.528 3.578 4.120 -0.024 0.000 0.249 213 V C 1.952 178.053 176.094 0.011 0.000 1.056 213 V CA 4.568 66.860 62.300 -0.013 0.000 1.022 213 V CB -0.293 31.522 31.823 -0.012 0.000 0.641 213 V HN 0.016 8.187 8.190 -0.031 0.000 0.445 214 S N 0.014 115.728 115.700 0.023 0.000 2.359 214 S HA -0.424 4.064 4.470 0.030 0.000 0.224 214 S C 2.102 176.730 174.600 0.048 0.000 1.035 214 S CA 3.763 61.984 58.200 0.034 0.000 1.018 214 S CB -0.758 62.463 63.200 0.036 0.000 0.876 214 S HN -0.289 8.035 8.310 0.023 0.000 0.448 215 A N 2.406 125.258 122.820 0.053 0.000 1.883 215 A HA -0.357 4.013 4.320 0.083 0.000 0.217 215 A C 1.988 179.630 177.584 0.096 0.000 1.186 215 A CA 3.149 55.231 52.037 0.075 0.000 0.624 215 A CB -0.776 18.266 19.000 0.071 0.000 0.822 215 A HN -0.034 8.145 8.150 0.048 0.000 0.444 216 K N -1.169 119.262 120.400 0.051 0.000 2.044 216 K HA -0.399 3.933 4.320 0.020 0.000 0.210 216 K C 2.473 179.131 176.600 0.097 0.000 1.049 216 K CA 3.190 59.501 56.287 0.039 0.000 0.927 216 K CB -0.200 32.288 32.500 -0.021 0.000 0.713 216 K HN -0.430 7.835 8.250 0.025 0.000 0.443 217 V N -0.647 119.309 119.914 0.069 0.000 2.255 217 V HA -0.533 3.627 4.120 0.066 0.000 0.247 217 V C 1.947 178.095 176.094 0.090 0.000 1.051 217 V CA 4.659 67.000 62.300 0.069 0.000 1.018 217 V CB -0.465 31.384 31.823 0.043 0.000 0.641 217 V HN -0.210 8.008 8.190 0.047 0.000 0.445 218 G N -1.093 107.761 108.800 0.089 0.000 2.491 218 G HA2 -0.427 3.562 3.960 0.048 0.000 0.218 218 G HA3 -0.427 3.577 3.960 0.073 0.000 0.218 218 G C 0.809 175.766 174.900 0.095 0.000 1.180 218 G CA 2.241 47.387 45.100 0.077 0.000 0.774 218 G HN -0.273 8.065 8.290 0.080 0.000 0.562 219 F N 3.306 123.259 119.950 0.004 0.000 2.091 219 F HA -0.455 4.074 4.527 0.002 0.000 0.299 219 F C 1.654 177.454 175.800 0.000 0.000 1.103 219 F CA 2.807 60.808 58.000 0.002 0.000 1.228 219 F CB -0.070 38.930 39.000 0.001 0.000 0.984 219 F HN 0.098 8.566 8.300 0.279 0.000 0.477 220 G N -1.386 107.615 108.800 0.336 0.000 2.491 220 G HA2 -0.472 3.654 3.960 0.276 0.000 0.218 220 G HA3 -0.472 3.584 3.960 0.159 0.000 0.218 220 G C 0.981 175.919 174.900 0.064 0.000 1.180 220 G CA 2.245 47.466 45.100 0.202 0.000 0.774 220 G HN -0.116 8.383 8.290 0.348 0.000 0.562 221 L N 1.649 122.895 121.223 0.038 0.000 1.990 221 L HA -0.501 3.846 4.340 0.011 0.000 0.213 221 L C 2.187 179.034 176.870 -0.038 0.000 1.072 221 L CA 2.972 57.815 54.840 0.004 0.000 0.755 221 L CB -0.375 41.688 42.059 0.007 0.000 0.889 221 L HN -0.424 7.843 8.230 0.062 0.000 0.432 222 I N -1.598 118.920 120.570 -0.088 0.000 2.118 222 I HA -0.604 3.506 4.170 -0.101 0.000 0.241 222 I C 2.082 178.102 176.117 -0.162 0.000 1.070 222 I CA 3.886 65.097 61.300 -0.148 0.000 1.327 222 I CB -0.376 37.475 38.000 -0.248 0.000 1.034 222 I HN -0.292 7.871 8.210 -0.077 0.000 0.405 223 L N -0.703 120.394 121.223 -0.210 0.000 1.990 223 L HA -0.397 3.837 4.340 -0.176 0.000 0.213 223 L C 1.619 178.460 176.870 -0.048 0.000 1.072 223 L CA 3.527 58.284 54.840 -0.139 0.000 0.755 223 L CB -0.508 41.515 42.059 -0.060 0.000 0.889 223 L HN -0.271 7.797 8.230 -0.269 0.000 0.432 224 L N -2.647 118.564 121.223 -0.019 0.000 1.990 224 L HA -0.589 3.760 4.340 0.015 0.000 0.213 224 L C 2.186 179.057 176.870 0.001 0.000 1.072 224 L CA 3.438 58.280 54.840 0.003 0.000 0.755 224 L CB -0.806 41.259 42.059 0.010 0.000 0.889 224 L HN -0.228 7.993 8.230 -0.016 0.000 0.432 225 R N -1.720 118.773 120.500 -0.013 0.000 2.080 225 R HA -0.464 3.877 4.340 0.002 0.000 0.236 225 R C 2.722 179.022 176.300 0.001 0.000 1.137 225 R CA 3.590 59.685 56.100 -0.008 0.000 0.943 225 R CB -0.330 29.957 30.300 -0.021 0.000 0.846 225 R HN -0.219 8.037 8.270 -0.023 0.000 0.431 226 S N 0.053 115.742 115.700 -0.018 0.000 2.359 226 S HA -0.327 4.145 4.470 0.003 0.000 0.223 226 S C 2.138 176.767 174.600 0.049 0.000 1.039 226 S CA 3.612 61.808 58.200 -0.007 0.000 1.042 226 S CB -0.272 62.892 63.200 -0.059 0.000 0.915 226 S HN 0.142 8.425 8.310 -0.045 0.000 0.439 227 R N 0.505 121.032 120.500 0.045 0.000 2.096 227 R HA -0.254 4.183 4.340 0.163 0.000 0.235 227 R C 2.030 178.413 176.300 0.140 0.000 1.127 227 R CA 2.380 58.547 56.100 0.111 0.000 0.968 227 R CB -1.493 28.851 30.300 0.074 0.000 0.861 227 R HN -0.181 8.095 8.270 0.011 0.000 0.440 228 A N -0.175 122.691 122.820 0.077 0.000 1.865 228 A HA -0.222 4.128 4.320 0.050 0.000 0.217 228 A C 2.212 179.830 177.584 0.057 0.000 1.191 228 A CA 2.464 54.534 52.037 0.055 0.000 0.623 228 A CB -0.755 18.263 19.000 0.030 0.000 0.826 228 A HN -0.325 7.857 8.150 0.054 0.000 0.444 229 I N -2.500 118.109 120.570 0.066 0.000 2.163 229 I HA -0.503 3.687 4.170 0.032 0.000 0.243 229 I C 2.018 178.190 176.117 0.093 0.000 1.085 229 I CA 3.322 64.659 61.300 0.062 0.000 1.347 229 I CB -0.020 38.016 38.000 0.060 0.000 1.044 229 I HN -0.382 7.864 8.210 0.059 0.000 0.408 230 F N 0.609 120.552 119.950 -0.011 0.000 2.069 230 F HA -0.213 4.309 4.527 -0.008 0.000 0.298 230 F C 1.289 177.086 175.800 -0.006 0.000 1.113 230 F CA 1.595 59.590 58.000 -0.008 0.000 1.214 230 F CB 0.150 39.145 39.000 -0.008 0.000 0.978 230 F HN -0.315 8.147 8.300 0.269 0.000 0.474 231 G N 0.000 108.727 108.800 -0.121 0.000 5.446 231 G HA2 0.000 nan 3.960 nan 0.000 0.244 231 G HA3 0.000 3.916 3.960 -0.073 0.000 0.244 231 G CA 0.000 44.978 45.100 -0.203 0.000 0.502 231 G HN 0.000 8.363 8.290 0.122 0.000 0.925