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 2ivz_1_E DATA FIRST_RESID 32 DATA SEQUENCE GASDGSGWSS ENNPW 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 32 G HA2 0.000 nan 3.960 nan 0.000 0.244 32 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 32 G C 0.000 174.923 174.900 0.039 0.000 0.946 32 G CA 0.000 45.123 45.100 0.038 0.000 0.502 33 A N 0.714 123.571 122.820 0.061 0.000 2.553 33 A HA 0.566 4.886 4.320 -0.001 0.000 0.258 33 A C 0.451 178.063 177.584 0.046 0.000 1.069 33 A CA 1.569 53.642 52.037 0.062 0.000 0.767 33 A CB -0.291 18.769 19.000 0.101 0.000 0.997 33 A HN 1.637 nan 8.150 nan 0.000 0.512 34 S N 0.975 116.680 115.700 0.008 0.000 2.537 34 S HA 0.447 4.916 4.470 -0.001 0.000 0.270 34 S C 0.158 174.725 174.600 -0.055 0.000 1.142 34 S CA -0.013 58.169 58.200 -0.030 0.000 0.870 34 S CB 1.318 64.497 63.200 -0.035 0.000 1.112 34 S HN 0.813 nan 8.310 nan 0.000 0.466 35 D N 1.979 122.320 120.400 -0.097 0.000 2.349 35 D HA 0.165 4.805 4.640 -0.001 0.000 0.224 35 D C 1.371 177.587 176.300 -0.139 0.000 1.029 35 D CA 0.942 54.869 54.000 -0.121 0.000 0.879 35 D CB -0.635 40.068 40.800 -0.162 0.000 0.906 35 D HN 1.326 nan 8.370 nan 0.000 0.528 36 G N 0.462 109.183 108.800 -0.132 0.000 2.203 36 G HA2 -0.372 3.587 3.960 -0.001 0.000 0.263 36 G HA3 -0.372 3.587 3.960 -0.001 0.000 0.263 36 G C 1.117 175.916 174.900 -0.168 0.000 1.012 36 G CA 1.103 46.133 45.100 -0.117 0.000 0.749 36 G HN 0.634 nan 8.290 nan 0.000 0.512 37 S N -1.289 114.224 115.700 -0.311 0.000 2.414 37 S HA 0.338 4.807 4.470 -0.001 0.000 0.227 37 S C 2.476 176.836 174.600 -0.399 0.000 1.022 37 S CA 1.494 59.387 58.200 -0.513 0.000 0.958 37 S CB -0.065 62.459 63.200 -1.126 0.000 0.797 37 S HN 2.342 nan 8.310 nan 0.000 0.493 38 G N 0.990 109.633 108.800 -0.263 0.000 2.176 38 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.253 38 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.253 38 G C 0.425 175.355 174.900 0.050 0.000 0.979 38 G CA 0.513 45.580 45.100 -0.055 0.000 0.641 38 G HN 0.932 nan 8.290 nan 0.000 0.530 39 W N -0.574 120.716 121.300 -0.016 0.000 1.868 39 W HA 0.411 5.070 4.660 -0.001 0.000 0.203 39 W C 0.862 177.365 176.519 -0.026 0.000 0.857 39 W CA 0.672 58.005 57.345 -0.020 0.000 0.992 39 W CB -0.754 28.696 29.460 -0.016 0.000 0.847 39 W HN 0.805 nan 8.180 nan 0.000 0.579 40 S N 1.856 117.353 115.700 -0.338 0.000 2.641 40 S HA 0.179 4.648 4.470 -0.001 0.000 0.261 40 S C 1.420 175.973 174.600 -0.078 0.000 1.257 40 S CA 0.579 58.672 58.200 -0.178 0.000 0.983 40 S CB 1.505 64.347 63.200 -0.597 0.000 0.990 40 S HN 0.204 nan 8.310 nan 0.000 0.572 41 S N -0.561 115.114 115.700 -0.040 0.000 2.507 41 S HA -0.017 4.452 4.470 -0.001 0.000 0.235 41 S C 0.893 175.418 174.600 -0.124 0.000 0.988 41 S CA 0.748 58.907 58.200 -0.069 0.000 0.944 41 S CB -0.644 62.530 63.200 -0.044 0.000 0.762 41 S HN 0.807 nan 8.310 nan 0.000 0.526 42 E N 0.820 120.937 120.200 -0.140 0.000 2.501 42 E HA 0.199 4.548 4.350 -0.001 0.000 0.200 42 E C -0.457 176.058 176.600 -0.143 0.000 1.016 42 E CA -0.319 56.002 56.400 -0.131 0.000 0.921 42 E CB 0.051 29.687 29.700 -0.107 0.000 1.034 42 E HN 0.483 nan 8.360 nan 0.000 0.468 43 N N 2.030 120.629 118.700 -0.168 0.000 2.402 43 N HA -0.015 4.724 4.740 -0.001 0.000 0.252 43 N C -0.295 175.155 175.510 -0.101 0.000 1.118 43 N CA -0.077 52.882 53.050 -0.151 0.000 0.945 43 N CB 0.179 38.561 38.487 -0.175 0.000 1.147 43 N HN -0.139 nan 8.380 nan 0.000 0.495 44 N N 3.363 122.023 118.700 -0.067 0.000 2.696 44 N HA -0.154 4.586 4.740 -0.001 0.000 0.271 44 N C -1.688 173.775 175.510 -0.079 0.000 0.997 44 N CA 0.306 53.336 53.050 -0.034 0.000 0.801 44 N CB 0.056 38.533 38.487 -0.017 0.000 0.913 44 N HN 0.596 nan 8.380 nan 0.000 0.557 45 P HA -0.061 nan 4.420 nan 0.000 0.222 45 P C 0.385 177.432 177.300 -0.423 0.000 1.153 45 P CA 1.103 63.980 63.100 -0.372 0.000 0.798 45 P CB 0.092 31.432 31.700 -0.600 0.000 0.796 46 W N 0.000 121.293 121.300 -0.012 0.000 0.000 46 W HA 0.000 4.660 4.660 -0.000 0.000 0.000 46 W CA 0.000 57.340 57.345 -0.008 0.000 0.000 46 W CB 0.000 29.454 29.460 -0.009 0.000 0.000 46 W HN 0.000 nan 8.180 nan 0.000 0.000