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 1slg_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 0.000 174.631 174.600 0.052 0.000 1.055 2 S CA 0.000 58.221 58.200 0.034 0.000 1.107 2 S CB 0.000 63.205 63.200 0.008 0.000 0.593 3 H N 3.960 123.030 119.070 -0.000 0.000 2.569 3 H HA 0.426 4.982 4.556 -0.000 0.000 0.357 3 H C -0.878 174.450 175.328 -0.000 0.000 1.153 3 H CA -1.287 54.761 56.048 -0.000 0.000 1.193 3 H CB 1.958 31.720 29.762 -0.000 0.000 1.602 3 H HN 0.405 8.758 8.280 0.122 0.000 0.523 4 P HA -0.026 nan 4.420 nan 0.000 0.233 4 P C 0.114 177.418 177.300 0.007 0.000 1.167 4 P CA 0.658 63.648 63.100 -0.184 0.000 0.770 4 P CB 0.504 32.071 31.700 -0.221 0.000 0.837 5 Q N -0.975 118.986 119.800 0.268 0.000 2.061 5 Q HA -0.279 nan 4.340 nan 0.000 0.204 5 Q C 0.295 176.368 176.000 0.121 0.000 0.984 5 Q CA 2.014 57.960 55.803 0.239 0.000 0.846 5 Q CB 0.654 29.554 28.738 0.271 0.000 0.902 5 Q HN 0.113 8.726 8.270 0.677 0.064 0.421 6 N N -4.090 114.681 118.700 0.118 0.000 2.509 6 N HA 0.270 nan 4.740 nan 0.000 0.280 6 N C -1.848 173.690 175.510 0.046 0.000 1.306 6 N CA -0.287 52.800 53.050 0.061 0.000 0.782 6 N CB 2.545 41.060 38.487 0.046 0.000 1.493 6 N HN -0.534 7.946 8.380 0.167 0.000 0.498 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 62.111 62.100 0.019 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 0.024 0.000 0.658