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_C DATA FIRST_RESID 2002 DATA SEQUENCE RETQV 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 2002 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 2002 R C 0.000 176.300 176.300 -0.000 0.000 0.893 2002 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 2002 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 2003 E N 1.179 121.379 120.200 -0.000 0.000 2.103 2003 E HA 0.256 4.606 4.350 -0.000 0.000 0.254 2003 E C -1.026 175.574 176.600 -0.000 0.000 0.940 2003 E CA -0.380 56.020 56.400 -0.000 0.000 0.771 2003 E CB 0.894 30.594 29.700 -0.000 0.000 1.153 2003 E HN 0.181 8.541 8.360 -0.000 0.000 0.428 2004 T N 3.784 118.338 114.554 -0.000 0.000 2.749 2004 T HA 0.111 4.461 4.350 -0.000 0.000 0.287 2004 T C -0.292 174.408 174.700 -0.000 0.000 0.970 2004 T CA -0.484 61.616 62.100 -0.000 0.000 0.980 2004 T CB 1.211 70.079 68.868 -0.000 0.000 0.924 2004 T HN 0.478 8.718 8.240 -0.000 0.000 0.456 2005 Q N 3.896 123.696 119.800 -0.000 0.000 2.307 2005 Q HA 0.444 4.784 4.340 -0.000 0.000 0.259 2005 Q C -0.222 175.778 176.000 -0.000 0.000 0.998 2005 Q CA -0.567 55.236 55.803 -0.000 0.000 0.923 2005 Q CB 0.375 29.113 28.738 -0.000 0.000 1.196 2005 Q HN 0.624 8.894 8.270 -0.000 0.000 0.416 2006 V N 0.000 119.914 119.914 -0.000 0.000 0.000 2006 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 2006 V CA 0.000 62.300 62.300 -0.000 0.000 0.000 2006 V CB 0.000 31.823 31.823 -0.000 0.000 0.000 2006 V HN 0.000 8.190 8.190 -0.000 0.000 0.000