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 1inq_1_C DATA FIRST_RESID 2001 DATA SEQUENCE SSVVGVWYL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2001 S C 0.000 174.599 174.600 -0.002 0.000 1.055 2001 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 2001 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 2002 S N 2.979 118.677 115.700 -0.004 0.000 2.624 2002 S HA 0.789 5.261 4.470 0.002 0.000 0.263 2002 S C 0.283 174.879 174.600 -0.006 0.000 1.287 2002 S CA -0.509 57.689 58.200 -0.004 0.000 0.990 2002 S CB 0.782 63.980 63.200 -0.004 0.000 0.950 2002 S HN 1.061 nan 8.310 nan 0.000 0.561 2003 V N 0.385 120.296 119.914 -0.006 0.000 2.713 2003 V HA 0.758 4.880 4.120 0.002 0.000 0.307 2003 V C 0.338 176.421 176.094 -0.017 0.000 1.052 2003 V CA -0.913 61.381 62.300 -0.009 0.000 0.967 2003 V CB 0.849 32.671 31.823 -0.001 0.000 1.019 2003 V HN 1.000 nan 8.190 nan 0.000 0.459 2004 V N -0.182 119.713 119.914 -0.033 0.000 2.919 2004 V HA 1.000 5.121 4.120 0.002 0.000 0.316 2004 V C 0.478 176.529 176.094 -0.072 0.000 1.077 2004 V CA -0.283 61.987 62.300 -0.050 0.000 0.977 2004 V CB 1.364 33.147 31.823 -0.067 0.000 1.039 2004 V HN 1.126 nan 8.190 nan 0.000 0.441 2005 G N 0.807 109.556 108.800 -0.085 0.000 2.448 2005 G HA2 0.535 4.496 3.960 0.002 0.000 0.285 2005 G HA3 0.535 4.496 3.960 0.002 0.000 0.285 2005 G C -0.039 174.697 174.900 -0.273 0.000 1.176 2005 G CA -0.034 44.992 45.100 -0.122 0.000 0.852 2005 G HN 0.867 nan 8.290 nan 0.000 0.530 2006 V N 0.435 120.092 119.914 -0.428 0.000 3.949 2006 V HA 0.333 4.454 4.120 0.002 0.000 0.195 2006 V C 0.563 176.076 176.094 -0.969 0.000 1.114 2006 V CA -0.231 61.575 62.300 -0.824 0.000 1.384 2006 V CB -0.517 30.529 31.823 -1.295 0.000 1.685 2006 V HN 0.653 nan 8.190 nan 0.000 0.492 2007 W N 0.655 121.788 121.300 -0.279 0.000 2.193 2007 W HA 0.281 4.942 4.660 0.001 0.000 0.338 2007 W C -0.195 176.142 176.519 -0.304 0.000 1.310 2007 W CA -0.251 56.914 57.345 -0.300 0.000 1.243 2007 W CB -0.420 28.968 29.460 -0.120 0.000 1.165 2007 W HN 0.356 nan 8.180 nan 0.000 0.566 2008 Y N 1.041 121.430 120.300 0.148 0.000 2.326 2008 Y HA 0.227 4.778 4.550 0.001 0.000 0.324 2008 Y C 1.263 177.227 175.900 0.105 0.000 1.291 2008 Y CA -0.926 57.227 58.100 0.089 0.000 1.348 2008 Y CB 0.187 38.678 38.460 0.052 0.000 1.294 2008 Y HN 0.043 nan 8.280 nan 0.000 0.525 2009 L N 0.000 121.372 121.223 0.248 0.000 2.949 2009 L HA 0.000 4.341 4.340 0.002 0.000 0.249 2009 L CA 0.000 54.931 54.840 0.152 0.000 0.813 2009 L CB 0.000 42.124 42.059 0.109 0.000 0.961 2009 L HN 0.000 nan 8.230 nan 0.000 0.502