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 2i04_1_D DATA FIRST_RESID 2000 DATA SEQUENCE RRRETQV 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 2000 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 2000 R C 0.000 176.300 176.300 -0.000 0.000 0.893 2000 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 2000 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 2001 R N 0.551 121.051 120.500 -0.000 0.000 2.691 2001 R HA 0.621 4.961 4.340 -0.000 0.000 0.259 2001 R C 0.155 176.455 176.300 -0.000 0.000 1.048 2001 R CA -1.014 55.086 56.100 -0.000 0.000 1.086 2001 R CB 1.397 31.698 30.300 -0.000 0.000 1.166 2001 R HN 0.668 8.938 8.270 -0.000 0.000 0.526 2002 R N 1.222 121.722 120.500 -0.000 0.000 2.442 2002 R HA 0.014 4.354 4.340 -0.000 0.000 0.291 2002 R C -0.827 175.473 176.300 -0.000 0.000 1.069 2002 R CA 0.282 56.382 56.100 -0.000 0.000 1.022 2002 R CB 0.629 30.929 30.300 -0.000 0.000 0.976 2002 R HN 0.547 8.817 8.270 -0.000 0.000 0.443 2003 E N 3.581 123.781 120.200 -0.000 0.000 2.207 2003 E HA 0.165 4.515 4.350 -0.000 0.000 0.250 2003 E C -1.321 175.279 176.600 -0.000 0.000 0.890 2003 E CA -0.561 55.839 56.400 -0.000 0.000 0.749 2003 E CB 1.365 31.065 29.700 -0.000 0.000 1.193 2003 E HN 0.586 8.946 8.360 -0.000 0.000 0.423 2004 T N 3.717 118.271 114.554 -0.000 0.000 2.744 2004 T HA 0.121 4.471 4.350 -0.000 0.000 0.291 2004 T C -0.090 174.610 174.700 -0.000 0.000 0.957 2004 T CA -0.359 61.741 62.100 -0.000 0.000 1.002 2004 T CB 1.212 70.080 68.868 -0.000 0.000 0.919 2004 T HN 0.463 8.703 8.240 -0.000 0.000 0.468 2005 Q N 3.023 122.823 119.800 -0.000 0.000 2.327 2005 Q HA 0.523 4.863 4.340 -0.000 0.000 0.254 2005 Q C -0.390 175.610 176.000 -0.000 0.000 0.952 2005 Q CA -0.522 55.281 55.803 -0.000 0.000 0.884 2005 Q CB 0.659 29.397 28.738 -0.000 0.000 1.224 2005 Q HN 0.639 8.909 8.270 -0.000 0.000 0.422 2006 V N 0.000 119.914 119.914 -0.000 0.000 2.409 2006 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 2006 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 2006 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 2006 V HN 0.000 8.190 8.190 -0.000 0.000 0.556