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 1ski_1_A DATA FIRST_RESID 1 DATA SEQUENCE RRYYRF 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 R HA 0.000 4.414 4.340 0.123 0.000 0.208 1 R C 0.000 176.340 176.300 0.066 0.000 0.893 1 R CA 0.000 56.202 56.100 0.170 0.000 0.921 1 R CB 0.000 30.407 30.300 0.178 0.000 0.687 2 R N -1.292 119.213 120.500 0.010 0.000 2.642 2 R HA 0.157 4.372 4.340 -0.209 0.000 0.435 2 R C -1.792 174.080 176.300 -0.714 0.000 1.046 2 R CA -0.128 55.776 56.100 -0.327 0.000 1.103 2 R CB 0.412 30.459 30.300 -0.423 0.000 1.425 2 R HN 0.061 8.443 8.270 0.186 0.000 0.586 3 Y N -3.027 117.344 120.300 0.119 0.000 2.764 3 Y HA 0.029 4.655 4.550 0.127 0.000 0.331 3 Y C 0.325 176.346 175.900 0.202 0.000 1.280 3 Y CA -1.492 56.705 58.100 0.163 0.000 1.065 3 Y CB 0.755 39.329 38.460 0.191 0.000 1.319 3 Y HN -0.815 7.533 8.280 0.114 0.000 0.453 4 Y N 1.788 122.266 120.300 0.296 0.000 1.516 4 Y HA -0.451 4.165 4.550 0.110 0.000 0.114 4 Y C -0.433 175.467 175.900 0.000 0.000 0.798 4 Y CA 2.633 60.826 58.100 0.155 0.000 0.542 4 Y CB 0.096 38.684 38.460 0.213 0.000 0.569 4 Y HN 0.033 8.659 8.280 0.577 0.000 0.722 5 R N -1.791 118.376 120.500 -0.555 0.000 2.734 5 R HA 0.053 4.062 4.340 -0.552 0.000 0.395 5 R C -1.477 174.288 176.300 -0.892 0.000 1.096 5 R CA -0.291 55.324 56.100 -0.808 0.000 1.071 5 R CB 0.639 30.299 30.300 -1.067 0.000 1.348 5 R HN -0.183 8.003 8.270 -0.139 0.000 0.600 6 F N 0.000 119.971 119.950 0.034 0.000 2.286 6 F HA 0.000 4.505 4.527 0.046 0.050 0.279 6 F CA 0.000 58.044 58.000 0.073 0.000 1.383 6 F CB 0.000 39.082 39.000 0.137 0.000 1.145 6 F HN 0.000 8.325 8.300 0.041 0.000 0.574