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 3cqu_1_C DATA FIRST_RESID 1 DATA SEQUENCE GRPRTTSFAE 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 R N 2.477 122.980 120.500 0.004 0.000 2.494 2 R HA 0.152 4.491 4.340 -0.000 0.000 0.291 2 R C -1.464 174.839 176.300 0.006 0.000 0.953 2 R CA -0.479 55.624 56.100 0.005 0.000 1.098 2 R CB 0.265 30.569 30.300 0.006 0.000 0.911 2 R HN 0.345 nan 8.270 nan 0.000 0.407 3 P HA 0.149 nan 4.420 nan 0.000 0.275 3 P C -0.796 176.510 177.300 0.009 0.000 1.228 3 P CA -0.284 62.820 63.100 0.007 0.000 0.786 3 P CB 0.652 32.355 31.700 0.006 0.000 0.927 4 R N 0.593 121.099 120.500 0.010 0.000 2.623 4 R HA 0.232 4.572 4.340 -0.000 0.000 0.271 4 R C 1.017 177.327 176.300 0.018 0.000 1.043 4 R CA 0.284 56.392 56.100 0.014 0.000 1.083 4 R CB 0.156 30.463 30.300 0.013 0.000 0.974 4 R HN 0.615 nan 8.270 nan 0.000 0.436 5 T N -1.289 113.279 114.554 0.023 0.000 2.862 5 T HA 0.321 4.671 4.350 -0.000 0.000 0.276 5 T C 0.195 174.921 174.700 0.043 0.000 0.974 5 T CA -0.732 61.388 62.100 0.033 0.000 0.966 5 T CB 1.811 70.703 68.868 0.040 0.000 1.072 5 T HN 0.520 nan 8.240 nan 0.000 0.538 6 T N 0.007 114.599 114.554 0.063 0.000 2.881 6 T HA 0.544 4.894 4.350 -0.000 0.000 0.290 6 T C -0.403 174.380 174.700 0.139 0.000 1.000 6 T CA -0.746 61.402 62.100 0.079 0.000 0.978 6 T CB 1.054 69.959 68.868 0.061 0.000 0.997 6 T HN 0.745 nan 8.240 nan 0.000 0.443 7 S N 3.541 119.305 115.700 0.107 0.000 2.603 7 S HA 0.764 5.233 4.470 -0.000 0.000 0.268 7 S C -0.486 174.215 174.600 0.169 0.000 1.317 7 S CA -0.653 57.606 58.200 0.098 0.000 1.012 7 S CB 0.173 63.371 63.200 -0.003 0.000 0.926 7 S HN 0.793 nan 8.310 nan 0.000 0.539 8 F N -1.758 118.192 119.950 -0.000 0.000 2.662 8 F HA 0.867 5.394 4.527 -0.000 0.000 0.312 8 F C -1.048 174.752 175.800 -0.000 0.000 1.113 8 F CA -1.479 56.521 58.000 -0.000 0.000 0.951 8 F CB 1.072 40.072 39.000 -0.000 0.000 1.344 8 F HN 0.638 nan 8.300 nan 0.000 0.462 9 A N 1.974 124.760 122.820 -0.057 0.000 2.414 9 A HA 0.502 4.822 4.320 -0.000 0.000 0.286 9 A C -0.608 177.058 177.584 0.137 0.000 1.073 9 A CA -0.608 51.354 52.037 -0.126 0.000 0.727 9 A CB 0.914 19.839 19.000 -0.125 0.000 1.215 9 A HN 0.941 nan 8.150 nan 0.000 0.430 10 E N 0.000 120.345 120.200 0.242 0.000 2.725 10 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 10 E CA 0.000 56.507 56.400 0.178 0.000 0.976 10 E CB 0.000 29.811 29.700 0.185 0.000 0.812 10 E HN 0.000 nan 8.360 nan 0.000 0.440