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 2vpe_1_D DATA FIRST_RESID 174 DATA SEQUENCE GAMVYVFSTE MANKAAEAVL KGQVETIVS 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 174 G HA2 0.000 nan 3.960 nan 0.000 0.244 174 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 174 G C 0.000 174.915 174.900 0.025 0.000 0.946 174 G CA 0.000 45.131 45.100 0.051 0.000 0.502 175 A N -0.944 121.881 122.820 0.007 0.000 1.984 175 A HA 0.420 4.741 4.320 0.001 0.000 0.214 175 A C 1.340 178.880 177.584 -0.074 0.000 1.173 175 A CA 0.944 52.966 52.037 -0.024 0.000 0.673 175 A CB -0.293 18.694 19.000 -0.021 0.000 0.830 175 A HN 0.453 nan 8.150 nan 0.000 0.453 176 M N 0.431 119.961 119.600 -0.117 0.000 2.243 176 M HA 0.298 4.778 4.480 0.001 0.000 0.341 176 M C -0.713 175.328 176.300 -0.433 0.000 1.130 176 M CA 0.067 55.170 55.300 -0.328 0.000 1.162 176 M CB 0.972 33.273 32.600 -0.498 0.000 1.497 176 M HN -0.029 nan 8.290 nan 0.000 0.456 177 V N 4.195 123.817 119.914 -0.487 0.000 2.407 177 V HA 0.310 4.431 4.120 0.001 0.000 0.291 177 V C -1.201 174.653 176.094 -0.399 0.000 1.018 177 V CA -0.675 61.435 62.300 -0.315 0.000 0.842 177 V CB 1.211 32.958 31.823 -0.127 0.000 0.996 177 V HN 0.611 nan 8.190 nan 0.000 0.426 178 Y N 3.655 123.987 120.300 0.053 0.000 2.353 178 Y HA 0.528 5.078 4.550 0.000 0.000 0.340 178 Y C 0.201 176.122 175.900 0.035 0.000 0.972 178 Y CA -0.790 57.316 58.100 0.010 0.000 1.157 178 Y CB 1.606 40.099 38.460 0.056 0.000 1.157 178 Y HN 0.363 nan 8.280 nan 0.000 0.495 179 V N 5.596 125.524 119.914 0.024 0.000 2.350 179 V HA 0.308 4.428 4.120 0.001 0.000 0.276 179 V C -0.498 175.564 176.094 -0.055 0.000 1.028 179 V CA -0.888 61.442 62.300 0.050 0.000 0.860 179 V CB 0.140 31.970 31.823 0.012 0.000 0.990 179 V HN 0.498 nan 8.190 nan 0.000 0.453 180 F N 2.998 122.978 119.950 0.050 0.000 2.436 180 F HA 0.508 5.035 4.527 0.000 0.000 0.340 180 F C 1.032 176.847 175.800 0.025 0.000 1.113 180 F CA -0.363 57.660 58.000 0.037 0.000 1.022 180 F CB 1.937 40.958 39.000 0.034 0.000 1.128 180 F HN 0.573 nan 8.300 nan 0.000 0.466 181 S N 0.729 116.532 115.700 0.173 0.000 2.624 181 S HA 0.161 4.632 4.470 0.001 0.000 0.263 181 S C 1.044 175.728 174.600 0.141 0.000 1.287 181 S CA -0.445 57.828 58.200 0.121 0.000 0.990 181 S CB 1.122 64.364 63.200 0.070 0.000 0.950 181 S HN 0.662 nan 8.310 nan 0.000 0.561 182 T N 0.741 115.347 114.554 0.088 0.000 2.720 182 T HA -0.157 4.193 4.350 0.001 0.000 0.268 182 T C 1.680 176.423 174.700 0.072 0.000 1.037 182 T CA 1.776 63.917 62.100 0.067 0.000 1.144 182 T CB -0.622 68.270 68.868 0.041 0.000 0.864 182 T HN 0.836 nan 8.240 nan 0.000 0.444 183 E N 0.437 120.676 120.200 0.065 0.000 2.058 183 E HA -0.186 4.165 4.350 0.001 0.000 0.194 183 E C 2.077 178.727 176.600 0.083 0.000 0.997 183 E CA 1.198 57.632 56.400 0.057 0.000 0.801 183 E CB -0.079 29.647 29.700 0.043 0.000 0.746 183 E HN 0.281 nan 8.360 nan 0.000 0.450 184 M N 0.210 119.882 119.600 0.120 0.000 2.254 184 M HA -0.027 4.454 4.480 0.001 0.000 0.265 184 M C 2.371 178.855 176.300 0.308 0.000 1.066 184 M CA 1.293 56.701 55.300 0.179 0.000 1.123 184 M CB -1.040 31.640 32.600 0.133 0.000 1.388 184 M HN 0.237 nan 8.290 nan 0.000 0.425 185 A N 0.749 123.739 122.820 0.283 0.000 1.930 185 A HA -0.149 4.172 4.320 0.001 0.000 0.217 185 A C 2.059 179.662 177.584 0.032 0.000 1.175 185 A CA 1.592 53.689 52.037 0.100 0.000 0.627 185 A CB -0.631 18.352 19.000 -0.027 0.000 0.815 185 A HN 0.424 nan 8.150 nan 0.000 0.443 186 N N 0.150 118.878 118.700 0.048 0.000 2.058 186 N HA -0.120 4.621 4.740 0.001 0.000 0.191 186 N C 1.641 177.172 175.510 0.034 0.000 1.037 186 N CA 1.619 54.684 53.050 0.026 0.000 0.848 186 N CB -0.368 38.135 38.487 0.025 0.000 1.021 186 N HN 0.542 nan 8.380 nan 0.000 0.422 187 K N 0.774 121.207 120.400 0.056 0.000 2.032 187 K HA -0.051 4.270 4.320 0.001 0.000 0.209 187 K C 2.088 178.725 176.600 0.061 0.000 1.048 187 K CA 1.439 57.758 56.287 0.054 0.000 0.927 187 K CB -0.242 32.293 32.500 0.058 0.000 0.712 187 K HN 0.144 nan 8.250 nan 0.000 0.441 188 A N 1.481 124.363 122.820 0.102 0.000 1.883 188 A HA -0.208 4.113 4.320 0.001 0.000 0.217 188 A C 2.389 179.993 177.584 0.033 0.000 1.186 188 A CA 2.133 54.233 52.037 0.105 0.000 0.624 188 A CB -0.918 18.215 19.000 0.221 0.000 0.822 188 A HN 0.375 nan 8.150 nan 0.000 0.444 189 A N -0.427 122.394 122.820 0.002 0.000 1.883 189 A HA -0.200 4.121 4.320 0.001 0.000 0.217 189 A C 1.911 179.491 177.584 -0.007 0.000 1.186 189 A CA 1.856 53.880 52.037 -0.021 0.000 0.624 189 A CB -0.614 18.365 19.000 -0.034 0.000 0.822 189 A HN 0.639 nan 8.150 nan 0.000 0.444 190 E N -0.331 119.871 120.200 0.003 0.000 2.038 190 E HA -0.155 4.196 4.350 0.001 0.000 0.195 190 E C 2.338 178.941 176.600 0.006 0.000 1.000 190 E CA 1.278 57.681 56.400 0.005 0.000 0.803 190 E CB -0.333 29.373 29.700 0.010 0.000 0.750 190 E HN 0.616 nan 8.360 nan 0.000 0.448 191 A N 0.652 123.480 122.820 0.013 0.000 1.902 191 A HA -0.166 4.155 4.320 0.001 0.000 0.217 191 A C 2.482 180.070 177.584 0.007 0.000 1.181 191 A CA 1.315 53.359 52.037 0.013 0.000 0.623 191 A CB -0.679 18.334 19.000 0.022 0.000 0.818 191 A HN 0.146 nan 8.150 nan 0.000 0.443 192 V N 0.095 120.012 119.914 0.004 0.000 2.407 192 V HA -0.255 3.865 4.120 0.001 0.000 0.248 192 V C 2.528 178.619 176.094 -0.006 0.000 1.055 192 V CA 1.904 64.202 62.300 -0.003 0.000 1.049 192 V CB -0.734 31.083 31.823 -0.011 0.000 0.662 192 V HN 0.573 nan 8.190 nan 0.000 0.455 193 L N -0.496 120.724 121.223 -0.006 0.000 2.093 193 L HA -0.162 4.178 4.340 0.001 0.000 0.208 193 L C 2.345 179.213 176.870 -0.004 0.000 1.085 193 L CA 1.580 56.416 54.840 -0.006 0.000 0.755 193 L CB -0.547 41.508 42.059 -0.006 0.000 0.904 193 L HN 0.256 nan 8.230 nan 0.000 0.435 194 K N 0.007 120.406 120.400 -0.001 0.000 2.525 194 K HA 0.073 4.393 4.320 0.001 0.000 0.192 194 K C 1.242 177.841 176.600 -0.001 0.000 1.029 194 K CA 0.592 56.878 56.287 -0.001 0.000 1.029 194 K CB 0.058 32.559 32.500 0.001 0.000 0.814 194 K HN 0.429 nan 8.250 nan 0.000 0.503 195 G N 1.827 110.626 108.800 -0.002 0.000 2.148 195 G HA2 -0.313 3.647 3.960 0.001 0.000 0.254 195 G HA3 -0.313 3.647 3.960 0.001 0.000 0.254 195 G C -0.214 174.685 174.900 -0.002 0.000 0.981 195 G CA -0.002 45.096 45.100 -0.003 0.000 0.670 195 G HN 0.405 nan 8.290 nan 0.000 0.528 196 Q N 0.306 120.106 119.800 0.001 0.000 2.681 196 Q HA 0.465 4.806 4.340 0.001 0.000 0.222 196 Q C 1.573 177.576 176.000 0.004 0.000 1.258 196 Q CA 0.099 55.904 55.803 0.002 0.000 1.014 196 Q CB 0.996 29.736 28.738 0.004 0.000 1.384 196 Q HN 0.737 nan 8.270 nan 0.000 0.570 197 V N -1.584 118.330 119.914 -0.000 0.000 3.623 197 V HA 0.106 4.227 4.120 0.001 0.000 0.271 197 V C 0.421 176.513 176.094 -0.003 0.000 1.248 197 V CA 0.248 62.548 62.300 -0.001 0.000 1.156 197 V CB -0.179 31.639 31.823 -0.007 0.000 0.870 197 V HN 0.403 nan 8.190 nan 0.000 0.453 198 E N 0.837 121.034 120.200 -0.006 0.000 2.277 198 E HA 0.593 4.944 4.350 0.001 0.000 0.274 198 E C -0.403 176.188 176.600 -0.014 0.000 1.022 198 E CA -0.137 56.254 56.400 -0.016 0.000 0.853 198 E CB 1.790 31.481 29.700 -0.014 0.000 1.086 198 E HN 0.337 nan 8.360 nan 0.000 0.397 199 T N 2.027 116.562 114.554 -0.031 0.000 2.993 199 T HA 0.318 4.668 4.350 0.001 0.000 0.312 199 T C -1.175 173.502 174.700 -0.038 0.000 1.115 199 T CA -0.779 61.300 62.100 -0.035 0.000 1.027 199 T CB 0.616 69.454 68.868 -0.050 0.000 1.116 199 T HN 0.217 nan 8.240 nan 0.000 0.464 200 I N 5.102 125.656 120.570 -0.026 0.000 2.337 200 I HA 0.249 4.419 4.170 0.001 0.000 0.291 200 I C 0.698 176.809 176.117 -0.011 0.000 1.046 200 I CA -0.474 60.816 61.300 -0.016 0.000 1.324 200 I CB 0.887 38.881 38.000 -0.010 0.000 1.409 200 I HN 0.413 nan 8.210 nan 0.000 0.494 201 V N 6.991 126.910 119.914 0.007 0.000 2.540 201 V HA -0.008 4.112 4.120 0.001 0.000 0.297 201 V C 1.218 177.321 176.094 0.014 0.000 1.024 201 V CA -0.155 62.163 62.300 0.031 0.000 1.105 201 V CB 0.606 32.475 31.823 0.076 0.000 0.938 201 V HN 1.012 nan 8.190 nan 0.000 0.482 202 S N 0.000 115.704 115.700 0.006 0.000 0.000 202 S HA 0.000 4.470 4.470 0.001 0.000 0.000 202 S CA 0.000 58.197 58.200 -0.005 0.000 0.000 202 S CB 0.000 63.192 63.200 -0.013 0.000 0.000 202 S HN 0.000 nan 8.310 nan 0.000 0.000