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 1mwa_1_P DATA FIRST_RESID 1 DATA SEQUENCE EQYKFYSV 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.643 176.600 0.071 0.000 1.382 1 E CA 0.000 56.429 56.400 0.048 0.000 0.976 1 E CB 0.000 29.723 29.700 0.038 0.000 0.812 2 Q N 0.594 120.448 119.800 0.091 0.000 2.382 2 Q HA 0.284 4.624 4.340 0.000 0.000 0.229 2 Q C -1.559 174.524 176.000 0.138 0.000 1.006 2 Q CA -0.187 55.704 55.803 0.146 0.000 0.916 2 Q CB 0.559 29.404 28.738 0.178 0.000 1.235 2 Q HN 0.537 nan 8.270 nan 0.000 0.512 3 Y N 0.911 121.185 120.300 -0.045 0.000 2.354 3 Y HA 0.366 4.916 4.550 0.000 0.000 0.322 3 Y C -0.620 175.102 175.900 -0.297 0.000 1.253 3 Y CA -0.509 57.417 58.100 -0.290 0.000 1.272 3 Y CB 1.137 39.220 38.460 -0.629 0.000 1.255 3 Y HN 0.530 nan 8.280 nan 0.000 0.500 4 K N 5.456 125.289 120.400 -0.945 0.000 2.268 4 K HA 0.216 4.536 4.320 0.000 0.000 0.276 4 K C -1.317 174.760 176.600 -0.871 0.000 1.080 4 K CA -0.301 55.617 56.287 -0.615 0.000 0.910 4 K CB 0.169 32.409 32.500 -0.433 0.000 1.163 4 K HN 0.450 nan 8.250 nan 0.000 0.465 5 F N 1.829 121.664 119.950 -0.191 0.000 2.444 5 F HA 0.084 4.611 4.527 -0.000 0.000 0.331 5 F C 0.332 176.195 175.800 0.106 0.000 1.167 5 F CA -0.176 57.849 58.000 0.042 0.000 1.262 5 F CB 0.275 39.347 39.000 0.121 0.000 1.196 5 F HN 0.371 nan 8.300 nan 0.000 0.583 6 Y N 1.408 121.827 120.300 0.197 0.000 2.332 6 Y HA 0.376 4.926 4.550 -0.000 0.000 0.326 6 Y C -0.071 175.905 175.900 0.126 0.000 0.978 6 Y CA -1.332 56.834 58.100 0.109 0.000 1.205 6 Y CB 0.588 39.092 38.460 0.073 0.000 1.131 6 Y HN 0.597 nan 8.280 nan 0.000 0.462 7 S N 3.374 118.962 115.700 -0.187 0.000 2.525 7 S HA 0.118 4.588 4.470 0.000 0.000 0.282 7 S C 0.404 174.836 174.600 -0.281 0.000 1.324 7 S CA 0.218 58.293 58.200 -0.208 0.000 1.025 7 S CB 0.016 63.090 63.200 -0.211 0.000 0.820 7 S HN 0.712 nan 8.310 nan 0.000 0.514 8 V N 0.000 119.830 119.914 -0.140 0.000 2.409 8 V HA 0.000 4.120 4.120 0.000 0.000 0.244 8 V CA 0.000 62.242 62.300 -0.097 0.000 1.235 8 V CB 0.000 31.798 31.823 -0.042 0.000 1.184 8 V HN 0.000 nan 8.190 nan 0.000 0.556