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 2h6h_1_P DATA FIRST_RESID 2001 DATA SEQUENCE PTASACVLS 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 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 2001 P C 0.000 177.300 177.300 -0.000 0.000 1.155 2001 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 2001 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 2002 T N -1.873 112.681 114.554 -0.000 0.000 2.925 2002 T HA 0.782 5.132 4.350 -0.000 0.000 0.285 2002 T C 0.309 175.009 174.700 -0.000 0.000 1.021 2002 T CA -0.442 61.658 62.100 -0.000 0.000 1.042 2002 T CB 1.617 70.485 68.868 -0.000 0.000 1.037 2002 T HN 0.690 8.930 8.240 -0.000 0.000 0.481 2003 A N 1.867 124.687 122.820 -0.000 0.000 2.407 2003 A HA 0.561 4.881 4.320 -0.000 0.000 0.248 2003 A C 0.720 178.304 177.584 -0.000 0.000 1.082 2003 A CA -0.562 51.475 52.037 -0.000 0.000 0.785 2003 A CB 0.046 19.046 19.000 -0.000 0.000 1.020 2003 A HN 0.965 9.115 8.150 -0.000 0.000 0.489 2004 S N 0.769 116.469 115.700 -0.000 0.000 2.545 2004 S HA 0.408 4.878 4.470 -0.000 0.000 0.275 2004 S C 1.057 175.657 174.600 -0.000 0.000 1.299 2004 S CA -0.045 58.155 58.200 -0.000 0.000 1.048 2004 S CB 0.762 63.962 63.200 -0.000 0.000 0.938 2004 S HN 1.373 9.683 8.310 -0.000 0.000 0.496 2005 A N 3.907 126.727 122.820 -0.000 0.000 2.238 2005 A HA 0.194 4.514 4.320 -0.000 0.000 0.208 2005 A C 0.871 178.455 177.584 -0.000 0.000 1.177 2005 A CA -0.239 51.798 52.037 -0.000 0.000 0.804 2005 A CB -0.871 18.129 19.000 -0.000 0.000 0.823 2005 A HN 0.834 8.984 8.150 -0.000 0.000 0.482 2006 C N 1.230 120.530 119.300 -0.000 0.000 2.592 2006 C HA 0.384 4.844 4.460 -0.000 0.000 0.408 2006 C C 0.670 175.660 174.990 -0.000 0.000 1.436 2006 C CA -0.143 58.875 59.018 -0.000 0.000 1.595 2006 C CB -1.565 26.175 27.740 -0.000 0.000 2.487 2006 C HN 0.546 8.776 8.230 -0.000 0.000 0.610 2007 V N 4.030 123.944 119.914 -0.000 0.000 2.789 2007 V HA 0.544 4.664 4.120 -0.000 0.000 0.311 2007 V C -0.073 176.021 176.094 -0.000 0.000 1.073 2007 V CA -0.614 61.686 62.300 -0.000 0.000 0.921 2007 V CB 1.569 33.392 31.823 -0.000 0.000 1.009 2007 V HN 0.771 8.961 8.190 -0.000 0.000 0.426 2008 L N 2.372 123.595 121.223 -0.000 0.000 2.513 2008 L HA 0.360 4.700 4.340 -0.000 0.000 0.222 2008 L C 0.997 177.867 176.870 -0.000 0.000 1.096 2008 L CA 0.952 55.792 54.840 -0.000 0.000 0.857 2008 L CB 0.404 42.463 42.059 -0.000 0.000 1.026 2008 L HN 1.032 9.262 8.230 -0.000 0.000 0.469 2009 S N 0.000 115.700 115.700 -0.000 0.000 2.498 2009 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 2009 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 2009 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 2009 S HN 0.000 8.310 8.310 -0.000 0.000 0.517