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 2fse_1_F DATA FIRST_RESID 1999 DATA SEQUENCE AGFKGEQGPK GEPG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1999 A C 0.000 177.600 177.584 0.027 0.000 1.274 1999 A CA 0.000 52.050 52.037 0.021 0.000 0.836 1999 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 2000 G N 0.387 109.227 108.800 0.067 0.000 2.894 2000 G HA2 0.356 4.316 3.960 0.000 0.000 0.562 2000 G HA3 0.356 4.316 3.960 0.000 0.000 0.562 2000 G C 0.435 175.585 174.900 0.417 0.000 1.424 2000 G CA 0.758 45.935 45.100 0.128 0.000 0.958 2000 G HN 2.766 nan 8.290 nan 0.000 0.555 2001 F N -3.611 116.339 119.950 -0.000 0.000 2.174 2001 F HA -0.115 4.412 4.527 -0.000 0.000 0.496 2001 F C -0.030 175.770 175.800 -0.000 0.000 1.258 2001 F CA 0.059 58.059 58.000 -0.000 0.000 1.597 2001 F CB -1.634 37.366 39.000 -0.000 0.000 2.532 2001 F HN 0.676 nan 8.300 nan 0.000 0.732 2002 K N 3.983 124.459 120.400 0.127 0.000 2.430 2002 K HA 0.326 4.646 4.320 0.000 0.000 0.280 2002 K C 0.843 177.444 176.600 0.002 0.000 1.063 2002 K CA 0.681 56.996 56.287 0.047 0.000 1.071 2002 K CB 0.914 33.452 32.500 0.064 0.000 0.899 2002 K HN 0.625 nan 8.250 nan 0.000 0.473 2003 G N 2.652 111.435 108.800 -0.028 0.000 2.400 2003 G HA2 0.095 4.055 3.960 0.000 0.000 0.301 2003 G HA3 0.095 4.055 3.960 0.000 0.000 0.301 2003 G C -0.598 174.292 174.900 -0.017 0.000 1.154 2003 G CA -0.486 44.591 45.100 -0.038 0.000 0.852 2003 G HN 0.461 nan 8.290 nan 0.000 0.511 2004 E N 1.086 121.277 120.200 -0.014 0.000 2.194 2004 E HA 0.138 4.488 4.350 0.000 0.000 0.284 2004 E C -0.007 176.587 176.600 -0.010 0.000 1.035 2004 E CA -0.250 56.145 56.400 -0.007 0.000 0.836 2004 E CB 1.257 30.955 29.700 -0.003 0.000 1.070 2004 E HN 0.445 nan 8.360 nan 0.000 0.401 2005 Q N 1.126 120.921 119.800 -0.007 0.000 2.205 2005 Q HA 0.645 4.985 4.340 0.000 0.000 0.249 2005 Q C 0.250 176.247 176.000 -0.006 0.000 0.948 2005 Q CA -0.929 54.870 55.803 -0.008 0.000 0.895 2005 Q CB 1.608 30.342 28.738 -0.007 0.000 1.249 2005 Q HN 0.542 nan 8.270 nan 0.000 0.458 2006 G N 1.310 110.107 108.800 -0.006 0.000 2.498 2006 G HA2 0.685 4.645 3.960 0.000 0.000 0.312 2006 G HA3 0.685 4.645 3.960 0.000 0.000 0.312 2006 G C -2.178 172.719 174.900 -0.004 0.000 1.230 2006 G CA -0.945 44.152 45.100 -0.005 0.000 0.968 2006 G HN 0.517 nan 8.290 nan 0.000 0.481 2007 P HA 0.363 nan 4.420 nan 0.000 0.277 2007 P C -0.627 176.671 177.300 -0.003 0.000 1.240 2007 P CA -0.429 62.669 63.100 -0.003 0.000 0.798 2007 P CB 1.610 33.309 31.700 -0.002 0.000 0.979 2008 K N 0.631 121.030 120.400 -0.003 0.000 2.295 2008 K HA 0.447 4.767 4.320 0.000 0.000 0.270 2008 K C 0.940 177.538 176.600 -0.002 0.000 1.011 2008 K CA -0.433 55.852 56.287 -0.003 0.000 0.953 2008 K CB 0.484 32.983 32.500 -0.003 0.000 0.956 2008 K HN 0.617 nan 8.250 nan 0.000 0.477 2009 G N 0.824 109.623 108.800 -0.002 0.000 2.543 2009 G HA2 0.071 4.031 3.960 0.000 0.000 0.290 2009 G HA3 0.071 4.031 3.960 0.000 0.000 0.290 2009 G C -0.733 174.166 174.900 -0.002 0.000 1.310 2009 G CA -0.407 44.692 45.100 -0.002 0.000 1.025 2009 G HN 0.595 nan 8.290 nan 0.000 0.502 2010 E N 0.850 121.049 120.200 -0.001 0.000 2.292 2010 E HA 0.278 4.628 4.350 0.000 0.000 0.265 2010 E C -1.684 174.915 176.600 -0.001 0.000 1.093 2010 E CA -1.087 55.312 56.400 -0.001 0.000 0.922 2010 E CB -0.232 29.467 29.700 -0.001 0.000 1.001 2010 E HN 0.161 nan 8.360 nan 0.000 0.444 2011 P HA 0.106 nan 4.420 nan 0.000 0.269 2011 P C 0.014 177.313 177.300 -0.001 0.000 1.205 2011 P CA 0.182 63.281 63.100 -0.001 0.000 0.780 2011 P CB 0.621 32.320 31.700 -0.001 0.000 0.858 2012 G N 0.000 108.799 108.800 -0.001 0.000 5.446 2012 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 2012 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2012 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2012 G HN 0.000 nan 8.290 nan 0.000 0.925