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 3o0e_1_L DATA FIRST_RESID 2 DATA SEQUENCE SGGDGRGHNT GAHST 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 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 2 S C 0.000 174.600 174.600 -0.000 0.000 1.055 2 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 2 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 3 G N 1.355 110.155 108.800 -0.000 0.000 2.675 3 G HA2 0.251 4.211 3.960 -0.000 0.000 0.312 3 G HA3 0.251 4.211 3.960 -0.000 0.000 0.312 3 G C 0.704 175.604 174.900 -0.000 0.000 1.186 3 G CA 0.654 45.754 45.100 -0.000 0.000 0.965 3 G HN 2.382 10.672 8.290 -0.000 0.000 0.548 4 G N -2.820 105.980 108.800 -0.000 0.000 2.339 4 G HA2 0.595 4.555 3.960 -0.000 0.000 0.381 4 G HA3 0.595 4.555 3.960 -0.000 0.000 0.381 4 G C -0.320 174.580 174.900 -0.000 0.000 1.400 4 G CA 1.108 46.208 45.100 -0.000 0.000 1.002 4 G HN 2.997 11.287 8.290 -0.000 0.000 0.633 5 D N -2.227 118.173 120.400 -0.000 0.000 2.309 5 D HA 0.425 5.065 4.640 -0.000 0.000 0.250 5 D C 1.937 178.237 176.300 -0.000 0.000 0.813 5 D CA 1.689 55.689 54.000 -0.000 0.000 1.614 5 D CB -1.587 39.213 40.800 -0.000 0.000 1.373 5 D HN 2.714 11.084 8.370 -0.000 0.000 0.708 6 G N -1.454 107.346 108.800 -0.000 0.000 2.561 6 G HA2 0.706 4.666 3.960 -0.000 0.000 0.310 6 G HA3 0.706 4.666 3.960 -0.000 0.000 0.310 6 G C -0.768 174.132 174.900 -0.000 0.000 1.292 6 G CA 0.571 45.671 45.100 -0.000 0.000 0.811 6 G HN 0.813 9.103 8.290 -0.000 0.000 0.482 7 R N -2.647 117.853 120.500 -0.000 0.000 3.145 7 R HA 0.729 5.069 4.340 -0.000 0.000 0.253 7 R C 0.270 176.570 176.300 -0.000 0.000 1.289 7 R CA 0.041 56.141 56.100 -0.000 0.000 1.030 7 R CB 1.616 31.916 30.300 -0.000 0.000 1.387 7 R HN 1.226 9.496 8.270 -0.000 0.000 0.466 8 G N -1.856 106.944 108.800 -0.000 0.000 4.694 8 G HA2 0.208 4.168 3.960 -0.000 0.000 0.218 8 G HA3 0.208 4.168 3.960 -0.000 0.000 0.218 8 G C -1.109 173.791 174.900 -0.000 0.000 0.652 8 G CA 0.216 45.316 45.100 -0.000 0.000 0.904 8 G HN 0.740 9.030 8.290 -0.000 0.000 0.667 9 H N -0.457 118.613 119.070 -0.000 0.000 2.505 9 H HA 0.889 5.445 4.556 -0.000 0.000 0.338 9 H C -0.646 174.682 175.328 -0.000 0.000 1.057 9 H CA -0.322 55.726 56.048 -0.000 0.000 1.202 9 H CB 1.861 31.623 29.762 -0.000 0.000 1.466 9 H HN 0.403 8.683 8.280 -0.000 0.000 0.499 10 N N 0.705 119.405 118.700 -0.000 0.000 3.171 10 N HA 0.561 5.301 4.740 -0.000 0.000 0.239 10 N C -0.550 174.960 175.510 -0.000 0.000 1.275 10 N CA 0.889 53.939 53.050 -0.000 0.000 0.920 10 N CB 1.820 40.306 38.487 -0.000 0.000 1.554 10 N HN 1.525 9.905 8.380 -0.000 0.000 0.504 11 T N 0.122 114.676 114.554 -0.000 0.000 3.843 11 T HA 0.584 4.934 4.350 -0.000 0.000 0.149 11 T C 0.183 174.883 174.700 -0.000 0.000 0.481 11 T CA 0.275 62.375 62.100 -0.000 0.000 0.886 11 T CB -1.755 67.113 68.868 -0.000 0.000 1.405 11 T HN 1.556 9.796 8.240 -0.000 0.000 0.527 12 G N -0.731 108.069 108.800 -0.000 0.000 2.535 12 G HA2 0.725 4.685 3.960 -0.000 0.000 0.662 12 G HA3 0.725 4.685 3.960 -0.000 0.000 0.662 12 G C -0.354 174.546 174.900 -0.000 0.000 1.417 12 G CA 0.906 46.006 45.100 -0.000 0.000 0.866 12 G HN 2.352 10.642 8.290 -0.000 0.000 0.647 13 A N 0.149 122.969 122.820 -0.000 0.000 3.742 13 A HA 1.298 5.618 4.320 -0.000 0.000 0.282 13 A C -0.095 177.489 177.584 -0.000 0.000 1.117 13 A CA 0.870 52.907 52.037 -0.000 0.000 0.624 13 A CB 0.294 19.294 19.000 -0.000 0.000 1.548 13 A HN 2.950 11.100 8.150 -0.000 0.000 0.723 14 H N -2.069 117.001 119.070 -0.000 0.000 3.083 14 H HA 0.910 5.466 4.556 -0.000 0.000 0.339 14 H C -0.069 175.259 175.328 -0.000 0.000 1.020 14 H CA 0.670 56.718 56.048 -0.000 0.000 1.360 14 H CB 0.647 30.409 29.762 -0.000 0.000 1.811 14 H HN 1.826 10.106 8.280 -0.000 0.000 0.493 15 S N 0.374 116.074 115.700 -0.000 0.000 3.161 15 S HA 1.046 5.516 4.470 -0.000 0.000 0.214 15 S C 1.177 175.777 174.600 -0.000 0.000 1.105 15 S CA 0.639 58.839 58.200 -0.000 0.000 1.369 15 S CB 0.170 63.370 63.200 -0.000 0.000 0.959 15 S HN 2.072 10.382 8.310 -0.000 0.000 0.572 16 T N 0.000 114.554 114.554 -0.000 0.000 0.000 16 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 16 T CA 0.000 62.100 62.100 -0.000 0.000 0.000 16 T CB 0.000 68.868 68.868 -0.000 0.000 0.000 16 T HN 0.000 8.240 8.240 -0.000 0.000 0.000