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 2jqi_1_B DATA FIRST_RESID 3 DATA SEQUENCE NIXQPTQQST 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 3 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 3 N C 0.000 175.510 175.510 -0.000 0.000 1.280 3 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 3 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 7 P HA 0.148 4.568 4.420 -0.000 0.000 0.276 7 P C -0.696 176.604 177.300 -0.000 0.000 1.243 7 P CA -0.137 62.963 63.100 -0.000 0.000 0.768 7 P CB 0.329 32.029 31.700 -0.000 0.000 0.856 8 T N 4.522 119.076 114.554 -0.000 0.000 2.732 8 T HA 0.054 4.404 4.350 -0.000 0.000 0.287 8 T C 0.003 174.703 174.700 -0.000 0.000 0.993 8 T CA -0.391 61.709 62.100 -0.000 0.000 0.966 8 T CB 0.465 69.334 68.868 -0.000 0.000 1.047 8 T HN -0.122 8.118 8.240 -0.000 0.000 0.527 9 Q N -0.223 119.577 119.800 -0.000 0.000 2.584 9 Q HA -0.112 4.228 4.340 -0.000 0.000 0.218 9 Q C -0.653 175.347 176.000 -0.000 0.000 1.079 9 Q CA 0.449 56.252 55.803 -0.000 0.000 1.008 9 Q CB 0.123 28.861 28.738 -0.000 0.000 1.267 9 Q HN 0.063 8.333 8.270 -0.000 0.000 0.586 10 Q N -0.377 119.423 119.800 -0.000 0.000 2.378 10 Q HA 0.202 4.542 4.340 -0.000 0.000 0.262 10 Q C -1.665 174.335 176.000 -0.000 0.000 0.978 10 Q CA -0.367 55.436 55.803 -0.000 0.000 0.918 10 Q CB 1.843 30.581 28.738 -0.000 0.000 1.415 10 Q HN 0.198 8.468 8.270 -0.000 0.000 0.409 11 S N 5.576 121.276 115.700 -0.000 0.000 2.400 11 S HA 0.364 4.834 4.470 -0.000 0.000 0.295 11 S C 0.174 174.774 174.600 -0.000 0.000 1.113 11 S CA 0.132 58.332 58.200 -0.000 0.000 1.064 11 S CB 0.086 63.286 63.200 -0.000 0.000 0.990 11 S HN 0.339 8.649 8.310 -0.000 0.000 0.502 12 T N 0.000 114.554 114.554 -0.000 0.000 3.816 12 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 12 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 12 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 12 T HN 0.000 8.240 8.240 -0.000 0.000 0.658