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 1juf_1_C DATA FIRST_RESID 2001 DATA SEQUENCE SSVIGVWYL 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 0.000 174.600 174.600 -0.001 0.000 1.055 2001 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 2001 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 2002 S N 3.225 118.924 115.700 -0.001 0.000 2.585 2002 S HA 0.656 5.127 4.470 0.002 0.000 0.273 2002 S C 0.422 175.020 174.600 -0.003 0.000 1.339 2002 S CA -0.550 57.649 58.200 -0.001 0.000 1.028 2002 S CB 1.458 64.658 63.200 -0.001 0.000 0.906 2002 S HN 1.108 nan 8.310 nan 0.000 0.528 2003 V N 3.082 122.995 119.914 -0.001 0.000 2.743 2003 V HA 0.657 4.779 4.120 0.002 0.000 0.301 2003 V C -0.118 175.971 176.094 -0.009 0.000 1.057 2003 V CA -0.962 61.336 62.300 -0.002 0.000 1.006 2003 V CB 0.926 32.752 31.823 0.006 0.000 1.024 2003 V HN 0.921 nan 8.190 nan 0.000 0.473 2004 I N 2.795 123.352 120.570 -0.020 0.000 2.693 2004 I HA 0.913 5.084 4.170 0.002 0.000 0.303 2004 I C 0.270 176.356 176.117 -0.051 0.000 1.025 2004 I CA -0.749 60.529 61.300 -0.036 0.000 1.086 2004 I CB 1.960 39.927 38.000 -0.055 0.000 1.268 2004 I HN 0.677 nan 8.210 nan 0.000 0.440 2005 G N 2.719 111.483 108.800 -0.060 0.000 2.400 2005 G HA2 0.538 4.499 3.960 0.002 0.000 0.301 2005 G HA3 0.538 4.499 3.960 0.002 0.000 0.301 2005 G C 0.015 174.781 174.900 -0.223 0.000 1.154 2005 G CA -0.472 44.578 45.100 -0.085 0.000 0.852 2005 G HN 0.566 nan 8.290 nan 0.000 0.511 2006 V N 0.480 120.182 119.914 -0.353 0.000 3.669 2006 V HA 0.327 4.449 4.120 0.002 0.000 0.203 2006 V C 0.502 176.085 176.094 -0.850 0.000 1.149 2006 V CA -0.181 61.687 62.300 -0.721 0.000 1.346 2006 V CB -0.455 30.656 31.823 -1.187 0.000 1.510 2006 V HN 0.653 nan 8.190 nan 0.000 0.506 2007 W N 0.748 121.880 121.300 -0.280 0.000 2.181 2007 W HA 0.314 4.975 4.660 0.001 0.000 0.335 2007 W C -0.203 176.144 176.519 -0.286 0.000 1.310 2007 W CA -0.253 56.913 57.345 -0.297 0.000 1.226 2007 W CB -0.317 29.070 29.460 -0.122 0.000 1.155 2007 W HN 0.347 nan 8.180 nan 0.000 0.565 2008 Y N 1.198 121.596 120.300 0.162 0.000 2.295 2008 Y HA 0.213 4.764 4.550 0.001 0.000 0.331 2008 Y C 1.265 177.228 175.900 0.105 0.000 1.311 2008 Y CA -0.915 57.243 58.100 0.096 0.000 1.430 2008 Y CB 0.210 38.705 38.460 0.057 0.000 1.339 2008 Y HN 0.056 nan 8.280 nan 0.000 0.552 2009 L N 0.000 121.374 121.223 0.252 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 42.123 42.059 0.107 0.000 0.961 2009 L HN 0.000 nan 8.230 nan 0.000 0.502