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 1jpg_1_C DATA FIRST_RESID 1 DATA SEQUENCE FQPQNGQFI 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.800 175.800 -0.000 0.000 0.967 1 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 1 F CB 0.000 38.999 39.000 -0.001 0.000 1.145 2 Q N 6.207 125.864 119.800 -0.238 0.000 2.269 2 Q HA 0.139 4.480 4.340 0.001 0.000 0.300 2 Q C -2.134 173.760 176.000 -0.177 0.000 1.070 2 Q CA -0.533 55.163 55.803 -0.178 0.000 0.957 2 Q CB 0.800 29.420 28.738 -0.197 0.000 1.131 2 Q HN 0.337 nan 8.270 nan 0.000 0.377 3 P HA 0.204 nan 4.420 nan 0.000 0.284 3 P C -1.124 176.151 177.300 -0.042 0.000 1.258 3 P CA -0.412 62.683 63.100 -0.010 0.000 0.824 3 P CB 1.047 32.763 31.700 0.026 0.000 1.038 4 Q N 1.605 121.387 119.800 -0.030 0.000 2.325 4 Q HA 0.288 4.629 4.340 0.001 0.000 0.262 4 Q C -0.175 175.807 176.000 -0.029 0.000 0.968 4 Q CA -0.780 55.002 55.803 -0.036 0.000 0.877 4 Q CB 1.085 29.800 28.738 -0.038 0.000 1.253 4 Q HN 0.370 nan 8.270 nan 0.000 0.448 5 N N 0.919 119.600 118.700 -0.031 0.000 2.307 5 N HA 0.049 4.790 4.740 0.001 0.000 0.230 5 N C 0.427 175.883 175.510 -0.090 0.000 1.297 5 N CA 0.456 53.479 53.050 -0.045 0.000 0.884 5 N CB 0.603 39.072 38.487 -0.029 0.000 1.115 5 N HN 0.744 nan 8.380 nan 0.000 0.436 6 G N -0.378 108.356 108.800 -0.110 0.000 3.329 6 G HA2 0.051 4.012 3.960 0.001 0.000 0.180 6 G HA3 0.051 4.012 3.960 0.001 0.000 0.180 6 G C -0.258 174.462 174.900 -0.301 0.000 1.640 6 G CA -0.074 44.930 45.100 -0.159 0.000 1.018 6 G HN 0.564 nan 8.290 nan 0.000 0.581 7 Q N -0.309 119.327 119.800 -0.274 0.000 2.364 7 Q HA 0.258 4.599 4.340 0.001 0.000 0.267 7 Q C -0.501 175.293 176.000 -0.345 0.000 0.999 7 Q CA -0.363 55.205 55.803 -0.391 0.000 0.886 7 Q CB 0.339 28.967 28.738 -0.184 0.000 1.243 7 Q HN 0.268 nan 8.270 nan 0.000 0.415 8 F N 2.420 122.370 119.950 -0.000 0.000 2.535 8 F HA 0.015 4.542 4.527 0.001 0.000 0.332 8 F C 1.014 176.814 175.800 -0.000 0.000 1.208 8 F CA -0.734 57.265 58.000 -0.001 0.000 1.330 8 F CB -0.026 38.973 39.000 -0.002 0.000 1.167 8 F HN 0.534 nan 8.300 nan 0.000 0.597 9 I N 0.000 120.691 120.570 0.202 0.000 2.984 9 I HA 0.000 4.171 4.170 0.001 0.000 0.288 9 I CA 0.000 61.364 61.300 0.107 0.000 1.566 9 I CB 0.000 38.044 38.000 0.074 0.000 1.214 9 I HN 0.000 nan 8.210 nan 0.000 0.494