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 2i0i_1_F DATA FIRST_RESID 2001 DATA SEQUENCE RRETQV 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 2001 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 2001 R C 0.000 176.300 176.300 -0.000 0.000 0.893 2001 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 2001 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 2002 R N 2.161 122.661 120.500 -0.000 0.000 2.413 2002 R HA -0.014 4.326 4.340 -0.000 0.000 0.333 2002 R C -0.433 175.867 176.300 -0.000 0.000 1.074 2002 R CA 0.491 56.591 56.100 -0.000 0.000 0.982 2002 R CB 0.405 30.704 30.300 -0.000 0.000 0.981 2002 R HN 0.406 8.676 8.270 -0.000 0.000 0.452 2003 E N 2.328 122.528 120.200 -0.000 0.000 2.134 2003 E HA 0.154 4.504 4.350 -0.000 0.000 0.278 2003 E C -0.899 175.701 176.600 -0.000 0.000 0.959 2003 E CA -0.410 55.990 56.400 -0.000 0.000 0.783 2003 E CB 1.206 30.906 29.700 -0.000 0.000 1.095 2003 E HN 0.285 8.645 8.360 -0.000 0.000 0.399 2004 T N 3.922 118.476 114.554 -0.000 0.000 2.925 2004 T HA 0.301 4.651 4.350 -0.000 0.000 0.285 2004 T C -0.781 173.919 174.700 -0.000 0.000 1.021 2004 T CA -0.697 61.403 62.100 -0.000 0.000 1.042 2004 T CB 1.350 70.218 68.868 -0.000 0.000 1.037 2004 T HN 0.421 8.661 8.240 -0.000 0.000 0.481 2005 Q N 1.773 121.573 119.800 -0.000 0.000 2.381 2005 Q HA 0.575 4.915 4.340 -0.000 0.000 0.263 2005 Q C -0.158 175.842 176.000 -0.000 0.000 1.030 2005 Q CA -0.692 55.111 55.803 -0.000 0.000 0.772 2005 Q CB 1.251 29.989 28.738 -0.000 0.000 1.232 2005 Q HN 0.586 8.856 8.270 -0.000 0.000 0.476 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