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 3g5v_1_C DATA FIRST_RESID 287 DATA SEQUENCE cGADSYEMEE DGVRKc 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 287 c HA 0.000 nan 4.570 nan 0.000 0.325 287 c C 0.000 174.110 174.090 0.033 0.000 1.270 287 c CA 0.000 56.343 56.329 0.024 0.000 1.963 287 c CB 0.000 42.523 42.510 0.022 0.000 2.134 288 G N 1.005 109.819 108.800 0.023 0.000 2.514 288 G HA2 0.211 4.171 3.960 0.001 0.000 0.265 288 G HA3 0.211 4.171 3.960 0.001 0.000 0.265 288 G C 1.103 176.018 174.900 0.024 0.000 1.150 288 G CA 1.813 46.927 45.100 0.023 0.000 0.959 288 G HN 2.618 nan 8.290 nan 0.000 0.556 289 A N -0.669 122.169 122.820 0.030 0.000 1.969 289 A HA 0.305 4.626 4.320 0.001 0.000 0.218 289 A C 1.324 178.929 177.584 0.035 0.000 1.169 289 A CA 2.709 54.763 52.037 0.029 0.000 0.635 289 A CB -0.354 18.665 19.000 0.031 0.000 0.810 289 A HN 0.782 nan 8.150 nan 0.000 0.445 290 D N -2.731 117.700 120.400 0.052 0.000 2.666 290 D HA 0.524 5.165 4.640 0.001 0.000 0.252 290 D C 0.674 176.981 176.300 0.012 0.000 1.143 290 D CA -0.168 53.865 54.000 0.055 0.000 1.096 290 D CB 1.575 42.469 40.800 0.156 0.000 1.260 290 D HN -0.060 nan 8.370 nan 0.000 0.633 291 S N -1.114 114.548 115.700 -0.063 0.000 2.556 291 S HA 0.125 4.596 4.470 0.001 0.000 0.216 291 S C -0.160 174.363 174.600 -0.128 0.000 0.970 291 S CA -0.231 57.897 58.200 -0.120 0.000 0.912 291 S CB -0.082 63.006 63.200 -0.187 0.000 0.790 291 S HN 0.304 nan 8.310 nan 0.000 0.504 292 Y N 2.816 123.116 120.300 -0.000 0.000 2.402 292 Y HA 0.356 4.906 4.550 -0.000 0.000 0.333 292 Y C 0.693 176.593 175.900 -0.000 0.000 1.076 292 Y CA -0.462 57.638 58.100 -0.000 0.000 1.299 292 Y CB 0.296 38.756 38.460 -0.000 0.000 1.197 292 Y HN 0.116 nan 8.280 nan 0.000 0.517 293 E N 4.682 124.982 120.200 0.167 0.000 2.227 293 E HA 0.545 4.895 4.350 0.001 0.000 0.268 293 E C -1.031 175.626 176.600 0.096 0.000 0.907 293 E CA -0.985 55.475 56.400 0.100 0.000 0.786 293 E CB 1.407 31.140 29.700 0.056 0.000 1.191 293 E HN 0.638 nan 8.360 nan 0.000 0.411 294 M N 2.019 121.653 119.600 0.057 0.000 2.631 294 M HA 0.431 4.911 4.480 0.001 0.000 0.288 294 M C -1.962 174.351 176.300 0.022 0.000 1.260 294 M CA -0.629 54.692 55.300 0.036 0.000 0.842 294 M CB 1.868 34.477 32.600 0.015 0.000 1.743 294 M HN 0.495 nan 8.290 nan 0.000 0.461 295 E N 0.832 121.041 120.200 0.015 0.000 2.256 295 E HA 0.655 5.005 4.350 0.001 0.000 0.267 295 E C -1.709 174.894 176.600 0.004 0.000 0.892 295 E CA -0.623 55.783 56.400 0.010 0.000 0.775 295 E CB 2.075 31.782 29.700 0.011 0.000 1.207 295 E HN 0.691 nan 8.360 nan 0.000 0.420 296 E N 2.045 122.247 120.200 0.003 0.000 2.260 296 E HA 0.234 4.584 4.350 0.001 0.000 0.266 296 E C -0.882 175.719 176.600 0.001 0.000 0.887 296 E CA -0.633 55.767 56.400 0.000 0.000 0.777 296 E CB 0.607 30.306 29.700 -0.001 0.000 1.205 296 E HN 0.545 nan 8.360 nan 0.000 0.414 297 D N 3.686 124.086 120.400 0.001 0.000 2.737 297 D HA -0.219 4.421 4.640 0.001 0.000 0.233 297 D C 0.742 177.044 176.300 0.002 0.000 1.155 297 D CA 1.806 55.806 54.000 0.001 0.000 0.667 297 D CB -1.213 39.587 40.800 0.000 0.000 1.060 297 D HN 1.005 nan 8.370 nan 0.000 0.427 298 G N -2.178 106.624 108.800 0.003 0.000 2.184 298 G HA2 -0.315 3.645 3.960 0.001 0.000 0.264 298 G HA3 -0.315 3.645 3.960 0.001 0.000 0.264 298 G C 0.350 175.253 174.900 0.005 0.000 0.975 298 G CA 0.341 45.443 45.100 0.004 0.000 0.642 298 G HN 0.614 nan 8.290 nan 0.000 0.536 299 V N 0.884 120.800 119.914 0.004 0.000 2.398 299 V HA 0.624 4.744 4.120 0.001 0.000 0.286 299 V C 0.703 176.802 176.094 0.007 0.000 1.026 299 V CA -1.053 61.250 62.300 0.005 0.000 0.868 299 V CB 1.499 33.325 31.823 0.004 0.000 0.982 299 V HN 0.302 nan 8.190 nan 0.000 0.443 300 R N 3.893 124.398 120.500 0.009 0.000 2.389 300 R HA 0.563 4.903 4.340 0.001 0.000 0.295 300 R C -0.272 176.036 176.300 0.013 0.000 1.075 300 R CA 0.103 56.210 56.100 0.012 0.000 1.005 300 R CB 0.434 30.741 30.300 0.013 0.000 0.987 300 R HN 0.677 nan 8.270 nan 0.000 0.452 301 K N 1.339 121.749 120.400 0.016 0.000 2.512 301 K HA 0.499 4.819 4.320 0.001 0.000 0.263 301 K C -0.793 175.822 176.600 0.025 0.000 0.966 301 K CA -0.878 55.419 56.287 0.016 0.000 0.851 301 K CB 1.961 34.468 32.500 0.011 0.000 1.395 301 K HN 0.459 nan 8.250 nan 0.000 0.440 302 c N 0.000 118.615 118.600 0.025 0.000 2.653 302 c HA 0.000 4.570 4.570 0.001 0.000 0.325 302 c CA 0.000 56.351 56.329 0.036 0.000 1.963 302 c CB 0.000 42.529 42.510 0.032 0.000 2.134 302 c HN 0.000 nan 8.230 nan 0.000 0.568