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 1vwa_1_M DATA FIRST_RESID 2 DATA SEQUENCE SHPQNT 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 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.640 174.600 0.066 0.000 1.055 2 S CA 0.000 58.224 58.200 0.041 0.000 1.107 2 S CB 0.000 63.208 63.200 0.013 0.000 0.593 3 H N 3.427 122.497 119.070 -0.000 0.000 2.600 3 H HA 0.413 4.969 4.556 -0.000 0.000 0.357 3 H C -0.954 174.374 175.328 -0.000 0.000 1.106 3 H CA -1.065 54.983 56.048 -0.000 0.000 1.193 3 H CB 1.934 31.697 29.762 -0.000 0.000 1.594 3 H HN 0.313 8.667 8.280 0.123 0.000 0.526 4 P HA -0.082 nan 4.420 nan 0.000 0.231 4 P C 0.012 177.304 177.300 -0.013 0.000 1.158 4 P CA 0.735 63.710 63.100 -0.207 0.000 0.763 4 P CB 0.332 31.884 31.700 -0.246 0.000 0.805 5 Q N -0.935 119.020 119.800 0.259 0.000 2.020 5 Q HA -0.266 nan 4.340 nan 0.000 0.202 5 Q C 0.495 176.561 176.000 0.111 0.000 0.982 5 Q CA 1.940 57.877 55.803 0.224 0.000 0.838 5 Q CB 0.736 29.620 28.738 0.245 0.000 0.899 5 Q HN 0.161 8.788 8.270 0.707 0.067 0.423 6 N N -4.127 114.639 118.700 0.109 0.000 3.038 6 N HA 0.291 nan 4.740 nan 0.000 0.307 6 N C -1.714 173.822 175.510 0.044 0.000 1.441 6 N CA -0.262 52.822 53.050 0.057 0.000 0.772 6 N CB 2.370 40.884 38.487 0.045 0.000 1.651 6 N HN -0.545 7.927 8.380 0.154 0.000 0.593 7 T N 0.000 114.571 114.554 0.028 0.000 3.816 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T CA 0.000 62.112 62.100 0.020 0.000 1.349 7 T CB 0.000 68.875 68.868 0.012 0.000 0.612 7 T HN 0.000 8.255 8.240 0.025 0.000 0.658