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 1jui_1_Q DATA FIRST_RESID 1 DATA SEQUENCE MYWYPYASGS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.145 176.300 -0.259 0.000 1.140 1 M CA 0.000 55.006 55.300 -0.490 0.000 0.988 1 M CB 0.000 32.330 32.600 -0.450 0.000 1.302 2 Y N -0.699 119.524 120.300 -0.128 0.000 3.662 2 Y HA -0.292 4.258 4.550 0.000 0.000 0.213 2 Y C 0.295 176.229 175.900 0.057 0.000 1.133 2 Y CA -0.003 58.084 58.100 -0.021 0.000 1.463 2 Y CB -0.853 37.589 38.460 -0.030 0.000 1.423 2 Y HN 0.489 nan 8.280 nan 0.000 0.616 3 W N 0.195 121.453 121.300 -0.070 0.000 1.900 3 W HA 0.023 4.683 4.660 -0.000 0.000 0.357 3 W C 1.222 177.648 176.519 -0.154 0.000 1.390 3 W CA -0.288 56.866 57.345 -0.318 0.000 1.428 3 W CB -0.184 28.803 29.460 -0.788 0.000 1.295 3 W HN 0.060 nan 8.180 nan 0.000 0.666 4 Y N -0.293 120.145 120.300 0.231 0.000 2.230 4 Y HA 0.303 4.853 4.550 0.000 0.000 0.354 4 Y C -1.480 174.356 175.900 -0.106 0.000 1.343 4 Y CA -2.450 55.659 58.100 0.014 0.000 1.693 4 Y CB -1.852 36.599 38.460 -0.015 0.000 1.553 4 Y HN 0.070 nan 8.280 nan 0.000 0.599 5 P HA 0.124 nan 4.420 nan 0.000 0.196 5 P C 0.659 177.755 177.300 -0.339 0.000 1.151 5 P CA 1.492 64.319 63.100 -0.455 0.000 0.857 5 P CB 0.116 31.319 31.700 -0.828 0.000 0.703 6 Y N -1.632 118.555 120.300 -0.188 0.000 2.652 6 Y HA 0.511 5.061 4.550 0.000 0.000 0.275 6 Y C 1.115 176.752 175.900 -0.438 0.000 1.133 6 Y CA -0.605 57.326 58.100 -0.281 0.000 1.246 6 Y CB -0.381 37.987 38.460 -0.154 0.000 1.334 6 Y HN -0.140 nan 8.280 nan 0.000 0.493 7 A N 1.405 124.029 122.820 -0.327 0.000 2.440 7 A HA 0.309 4.629 4.320 0.000 0.000 0.251 7 A C 0.623 177.878 177.584 -0.548 0.000 1.089 7 A CA -0.204 51.644 52.037 -0.314 0.000 0.779 7 A CB 0.036 18.938 19.000 -0.164 0.000 1.022 7 A HN 0.276 nan 8.150 nan 0.000 0.492 8 S N 0.223 115.729 115.700 -0.322 0.000 2.555 8 S HA 0.416 4.886 4.470 0.000 0.000 0.264 8 S C 0.805 175.456 174.600 0.085 0.000 1.378 8 S CA 0.941 59.043 58.200 -0.164 0.000 0.996 8 S CB 0.252 63.437 63.200 -0.025 0.000 0.869 8 S HN 2.039 nan 8.310 nan 0.000 0.546 9 G N 0.116 109.114 108.800 0.331 0.000 2.341 9 G HA2 0.390 4.350 3.960 0.000 0.000 0.293 9 G HA3 0.390 4.350 3.960 0.000 0.000 0.293 9 G C -0.805 174.344 174.900 0.415 0.000 1.298 9 G CA -0.229 45.110 45.100 0.399 0.000 0.868 9 G HN 1.031 nan 8.290 nan 0.000 0.540 10 S N 0.000 115.871 115.700 0.285 0.000 2.498 10 S HA 0.000 4.470 4.470 0.000 0.000 0.327 10 S CA 0.000 58.321 58.200 0.202 0.000 1.107 10 S CB 0.000 63.258 63.200 0.096 0.000 0.593 10 S HN 0.000 nan 8.310 nan 0.000 0.517