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 1tn6_1_C DATA FIRST_RESID 1999 DATA SEQUENCE DDPTASACNI Q 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 1999 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 1999 D C 0.000 176.300 176.300 -0.000 0.000 2.045 1999 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 1999 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 2000 D N 2.069 122.469 120.400 -0.000 0.000 2.861 2000 D HA 0.200 4.840 4.640 -0.000 0.000 0.357 2000 D C -1.581 174.719 176.300 -0.000 0.000 1.250 2000 D CA -1.777 52.223 54.000 -0.000 0.000 0.802 2000 D CB 1.021 41.821 40.800 -0.000 0.000 1.141 2000 D HN 0.089 8.459 8.370 -0.000 0.000 0.489 2001 P HA -0.083 4.337 4.420 -0.000 0.000 0.225 2001 P C 1.182 178.482 177.300 -0.000 0.000 1.148 2001 P CA 0.716 63.816 63.100 -0.000 0.000 0.779 2001 P CB 0.321 32.021 31.700 -0.000 0.000 0.780 2002 T N -0.256 114.298 114.554 -0.000 0.000 2.904 2002 T HA 0.040 4.390 4.350 -0.000 0.000 0.267 2002 T C 1.933 176.633 174.700 -0.000 0.000 1.059 2002 T CA 1.404 63.504 62.100 -0.000 0.000 1.137 2002 T CB -0.292 68.576 68.868 -0.000 0.000 0.879 2002 T HN 0.143 8.383 8.240 -0.000 0.000 0.467 2003 A N 1.593 124.413 122.820 -0.000 0.000 2.095 2003 A HA 0.294 4.614 4.320 -0.000 0.000 0.212 2003 A C 1.447 179.031 177.584 -0.000 0.000 1.162 2003 A CA -0.033 52.004 52.037 -0.000 0.000 0.753 2003 A CB -0.240 18.760 19.000 -0.000 0.000 0.840 2003 A HN 0.492 8.642 8.150 -0.000 0.000 0.468 2004 S N -0.141 115.559 115.700 -0.000 0.000 2.560 2004 S HA 0.398 4.868 4.470 -0.000 0.000 0.284 2004 S C 0.764 175.364 174.600 -0.000 0.000 1.327 2004 S CA -0.002 58.198 58.200 -0.000 0.000 1.055 2004 S CB 1.323 64.523 63.200 -0.000 0.000 0.868 2004 S HN 0.865 9.175 8.310 -0.000 0.000 0.506 2005 A N 1.503 124.323 122.820 -0.000 0.000 2.307 2005 A HA 0.257 4.577 4.320 -0.000 0.000 0.218 2005 A C 0.952 178.536 177.584 -0.000 0.000 1.228 2005 A CA -0.382 51.655 52.037 -0.000 0.000 0.857 2005 A CB -0.737 18.263 19.000 -0.000 0.000 0.897 2005 A HN 0.882 9.032 8.150 -0.000 0.000 0.495 2006 C N 2.707 122.007 119.300 -0.000 0.000 2.365 2006 C HA 0.173 4.633 4.460 -0.000 0.000 0.386 2006 C C 0.615 175.605 174.990 -0.000 0.000 1.357 2006 C CA -1.296 57.722 59.018 -0.000 0.000 1.747 2006 C CB -2.197 25.543 27.740 -0.000 0.000 2.487 2006 C HN 0.689 8.919 8.230 -0.000 0.000 0.585 2007 N N 1.536 120.236 118.700 -0.000 0.000 2.514 2007 N HA 0.212 4.952 4.740 -0.000 0.000 0.277 2007 N C 0.238 175.748 175.510 -0.000 0.000 1.126 2007 N CA -0.352 52.698 53.050 -0.000 0.000 0.978 2007 N CB 1.049 39.536 38.487 -0.000 0.000 1.106 2007 N HN 0.631 9.011 8.380 -0.000 0.000 0.461 2008 I N -3.091 117.479 120.570 -0.000 0.000 4.025 2008 I HA 0.286 4.456 4.170 -0.000 0.000 0.336 2008 I C 0.290 176.407 176.117 -0.000 0.000 1.390 2008 I CA -0.383 60.916 61.300 -0.000 0.000 1.099 2008 I CB 0.095 38.095 38.000 -0.000 0.000 1.049 2008 I HN 0.509 8.719 8.210 -0.000 0.000 0.394 2009 Q N 0.000 119.800 119.800 -0.000 0.000 0.000 2009 Q HA 0.000 4.340 4.340 -0.000 0.000 0.000 2009 Q CA 0.000 55.803 55.803 -0.000 0.000 0.000 2009 Q CB 0.000 28.738 28.738 -0.000 0.000 0.000 2009 Q HN 0.000 8.270 8.270 -0.000 0.000 0.000