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 3coj_1_J DATA FIRST_RESID 1261 DATA SEQUENCE PQXPTFPEAG 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 1261 P HA 0.000 nan 4.420 nan 0.000 0.216 1261 P C 0.000 177.291 177.300 -0.015 0.000 1.155 1261 P CA 0.000 63.090 63.100 -0.016 0.000 0.800 1261 P CB 0.000 31.687 31.700 -0.022 0.000 0.726 1265 T N -1.468 112.928 114.554 -0.265 0.000 2.934 1265 T HA 0.772 5.122 4.350 0.000 0.000 0.283 1265 T C -0.384 174.088 174.700 -0.380 0.000 1.005 1265 T CA -0.569 61.429 62.100 -0.169 0.000 1.041 1265 T CB 1.084 69.915 68.868 -0.061 0.000 1.042 1265 T HN 0.159 nan 8.240 nan 0.000 0.505 1266 F N 1.987 121.937 119.950 -0.000 0.000 2.451 1266 F HA 0.408 4.935 4.527 -0.000 0.000 0.367 1266 F C -2.039 173.761 175.800 -0.000 0.000 1.100 1266 F CA -1.861 56.139 58.000 -0.000 0.000 1.171 1266 F CB 0.727 39.727 39.000 -0.000 0.000 1.405 1266 F HN 0.413 nan 8.300 nan 0.000 0.482 1267 P HA 0.333 nan 4.420 nan 0.000 0.293 1267 P C 0.036 177.375 177.300 0.066 0.000 1.313 1267 P CA -0.309 62.828 63.100 0.062 0.000 0.787 1267 P CB 2.031 33.741 31.700 0.017 0.000 0.910 1268 E N 2.102 122.339 120.200 0.061 0.000 3.332 1268 E HA 0.620 4.970 4.350 0.000 0.000 0.315 1268 E C -0.727 175.891 176.600 0.030 0.000 0.803 1268 E CA -0.425 56.001 56.400 0.045 0.000 1.261 1268 E CB 0.724 30.450 29.700 0.043 0.000 2.649 1268 E HN 0.441 nan 8.360 nan 0.000 0.554 1269 A N 0.007 122.843 122.820 0.025 0.000 2.547 1269 A HA 0.608 4.928 4.320 0.000 0.000 0.298 1269 A C -0.545 177.048 177.584 0.016 0.000 1.062 1269 A CA 0.038 52.086 52.037 0.018 0.000 0.748 1269 A CB 1.437 20.446 19.000 0.014 0.000 1.288 1269 A HN 0.548 nan 8.150 nan 0.000 0.396 1270 G N 0.000 108.809 108.800 0.014 0.000 5.446 1270 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 1270 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1270 G CA 0.000 45.107 45.100 0.012 0.000 0.502 1270 G HN 0.000 nan 8.290 nan 0.000 0.925