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 3dmw_1_C DATA FIRST_RESID 2 DATA SEQUENCE PIGPXGPRGN RGERGSEGSX GHXGXXGPXG PXGAXGP 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.300 177.300 -0.000 0.000 1.155 2 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 2 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 3 I N 1.159 121.729 120.570 -0.000 0.000 2.754 3 I HA 0.310 4.480 4.170 0.000 0.000 0.285 3 I C 1.576 177.693 176.117 -0.000 0.000 1.166 3 I CA 0.401 61.700 61.300 -0.000 0.000 1.417 3 I CB 0.695 38.695 38.000 -0.000 0.000 1.382 3 I HN 0.622 nan 8.210 nan 0.000 0.588 4 G N 5.932 114.732 108.800 -0.000 0.000 2.606 4 G HA2 0.363 4.323 3.960 0.000 0.000 0.252 4 G HA3 0.363 4.323 3.960 0.000 0.000 0.252 4 G C -1.819 173.081 174.900 -0.000 0.000 1.206 4 G CA -0.692 44.408 45.100 -0.000 0.000 0.861 4 G HN 0.529 nan 8.290 nan 0.000 0.561 8 P HA 0.384 nan 4.420 nan 0.000 0.272 8 P C 0.020 177.320 177.300 -0.000 0.000 1.223 8 P CA -0.555 62.545 63.100 -0.000 0.000 0.784 8 P CB 1.160 32.859 31.700 -0.000 0.000 0.923 9 R N 0.181 120.681 120.500 -0.000 0.000 2.679 9 R HA 0.291 4.631 4.340 0.000 0.000 0.268 9 R C 0.735 177.034 176.300 -0.001 0.000 1.044 9 R CA 0.179 56.279 56.100 -0.000 0.000 1.105 9 R CB 0.100 30.400 30.300 -0.001 0.000 0.989 9 R HN 0.746 nan 8.270 nan 0.000 0.447 10 G N 2.113 110.912 108.800 -0.001 0.000 2.651 10 G HA2 0.019 3.979 3.960 0.000 0.000 0.260 10 G HA3 0.019 3.979 3.960 0.000 0.000 0.260 10 G C -0.464 174.436 174.900 -0.001 0.000 1.216 10 G CA -0.684 44.415 45.100 -0.001 0.000 0.913 10 G HN 0.687 nan 8.290 nan 0.000 0.535 11 N N -0.344 118.356 118.700 -0.001 0.000 2.445 11 N HA 0.182 4.922 4.740 0.000 0.000 0.264 11 N C 0.349 175.859 175.510 -0.001 0.000 1.227 11 N CA -0.190 52.859 53.050 -0.001 0.000 0.963 11 N CB 0.849 39.335 38.487 -0.001 0.000 1.188 11 N HN 0.393 nan 8.380 nan 0.000 0.491 12 R N -0.255 120.244 120.500 -0.001 0.000 2.594 12 R HA 0.280 4.620 4.340 0.000 0.000 0.272 12 R C 0.893 177.193 176.300 -0.001 0.000 1.074 12 R CA -0.370 55.729 56.100 -0.001 0.000 1.105 12 R CB 0.284 30.583 30.300 -0.001 0.000 1.008 12 R HN 0.564 nan 8.270 nan 0.000 0.472 13 G N 1.333 110.133 108.800 -0.001 0.000 2.606 13 G HA2 0.073 4.033 3.960 0.000 0.000 0.252 13 G HA3 0.073 4.033 3.960 0.000 0.000 0.252 13 G C -0.496 174.403 174.900 -0.002 0.000 1.206 13 G CA -0.446 44.653 45.100 -0.001 0.000 0.861 13 G HN 0.451 nan 8.290 nan 0.000 0.561 14 E N -0.258 119.940 120.200 -0.002 0.000 2.373 14 E HA 0.228 4.578 4.350 0.000 0.000 0.263 14 E C 0.806 177.405 176.600 -0.002 0.000 1.073 14 E CA -0.073 56.325 56.400 -0.002 0.000 0.894 14 E CB 0.591 30.289 29.700 -0.002 0.000 1.008 14 E HN 0.333 nan 8.360 nan 0.000 0.420 15 R N 0.783 121.282 120.500 -0.003 0.000 2.698 15 R HA 0.173 4.513 4.340 0.000 0.000 0.266 15 R C 0.465 176.763 176.300 -0.003 0.000 1.026 15 R CA 0.290 56.388 56.100 -0.003 0.000 1.102 15 R CB 0.324 30.623 30.300 -0.003 0.000 0.978 15 R HN 0.612 nan 8.270 nan 0.000 0.436 16 G N 1.123 109.921 108.800 -0.004 0.000 2.483 16 G HA2 0.103 4.063 3.960 0.000 0.000 0.248 16 G HA3 0.103 4.063 3.960 0.000 0.000 0.248 16 G C -0.228 174.669 174.900 -0.005 0.000 1.248 16 G CA -0.616 44.481 45.100 -0.004 0.000 0.838 16 G HN 0.637 nan 8.290 nan 0.000 0.566 17 S N 0.547 116.243 115.700 -0.006 0.000 2.584 17 S HA 0.155 4.625 4.470 0.000 0.000 0.270 17 S C 0.379 174.975 174.600 -0.008 0.000 1.346 17 S CA -0.614 57.582 58.200 -0.006 0.000 1.018 17 S CB 1.438 64.635 63.200 -0.006 0.000 0.899 17 S HN 0.790 nan 8.310 nan 0.000 0.542 18 E N 0.576 120.771 120.200 -0.009 0.000 2.415 18 E HA 0.288 4.638 4.350 0.000 0.000 0.262 18 E C 0.772 177.364 176.600 -0.013 0.000 1.038 18 E CA -0.238 56.155 56.400 -0.011 0.000 0.921 18 E CB 0.182 29.876 29.700 -0.010 0.000 0.950 18 E HN 0.769 nan 8.360 nan 0.000 0.438 19 G N 2.316 111.106 108.800 -0.017 0.000 2.651 19 G HA2 0.147 4.107 3.960 0.000 0.000 0.260 19 G HA3 0.147 4.107 3.960 0.000 0.000 0.260 19 G C -0.282 174.602 174.900 -0.027 0.000 1.216 19 G CA -0.500 44.587 45.100 -0.022 0.000 0.913 19 G HN 0.559 nan 8.290 nan 0.000 0.535 38 P HA 0.000 nan 4.420 nan 0.000 0.216 38 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 38 P CB 0.000 31.700 31.700 -0.000 0.000 0.726