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 1tn7_1_C DATA FIRST_RESID 2004 DATA SEQUENCE TKCVIF 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 2004 T HA 0.000 nan 4.350 nan 0.000 0.228 2004 T C 0.000 174.687 174.700 -0.022 0.000 1.109 2004 T CA 0.000 62.090 62.100 -0.018 0.000 1.349 2004 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 2005 K N 0.444 120.827 120.400 -0.028 0.000 2.185 2005 K HA 0.807 5.127 4.320 -0.000 0.000 0.240 2005 K C -0.023 176.545 176.600 -0.054 0.000 0.983 2005 K CA -0.510 55.754 56.287 -0.037 0.000 0.873 2005 K CB 0.626 33.104 32.500 -0.036 0.000 1.118 2005 K HN 0.451 nan 8.250 nan 0.000 0.441 2006 C N 1.838 121.098 119.300 -0.068 0.000 2.415 2006 C HA 0.559 5.019 4.460 -0.000 0.000 0.369 2006 C C 0.192 175.092 174.990 -0.150 0.000 1.279 2006 C CA -0.867 58.096 59.018 -0.092 0.000 1.886 2006 C CB -0.265 27.424 27.740 -0.084 0.000 2.468 2006 C HN 0.504 nan 8.230 nan 0.000 0.553 2007 V N 6.299 126.117 119.914 -0.160 0.000 2.370 2007 V HA 0.357 4.477 4.120 -0.000 0.000 0.283 2007 V C 0.555 176.482 176.094 -0.278 0.000 1.023 2007 V CA -0.031 62.127 62.300 -0.236 0.000 0.857 2007 V CB 1.234 32.968 31.823 -0.149 0.000 0.985 2007 V HN 0.864 nan 8.190 nan 0.000 0.443 2008 I N 1.903 122.165 120.570 -0.514 0.000 4.102 2008 I HA 0.587 4.757 4.170 -0.000 0.000 0.325 2008 I C -0.233 175.712 176.117 -0.288 0.000 1.471 2008 I CA -0.159 60.914 61.300 -0.377 0.000 1.133 2008 I CB 0.449 38.277 38.000 -0.286 0.000 1.184 2008 I HN 0.490 nan 8.210 nan 0.000 0.451 2009 F N 0.000 119.950 119.950 -0.000 0.000 2.286 2009 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 2009 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 2009 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 2009 F HN 0.000 nan 8.300 nan 0.000 0.574