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 2o88_1_D DATA FIRST_RESID 1 DATA SEQUENCE APSYSPPPPP 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.489 177.584 -0.159 0.000 1.274 1 A CA 0.000 51.978 52.037 -0.098 0.000 0.836 1 A CB 0.000 18.946 19.000 -0.090 0.000 0.831 2 P HA 0.418 nan 4.420 nan 0.000 0.267 2 P C 0.693 177.730 177.300 -0.437 0.000 1.200 2 P CA -0.064 62.737 63.100 -0.497 0.000 0.772 2 P CB 0.788 31.904 31.700 -0.973 0.000 0.855 3 S N -0.256 115.229 115.700 -0.358 0.000 2.461 3 S HA 0.008 4.477 4.470 -0.001 0.000 0.228 3 S C 0.626 175.165 174.600 -0.102 0.000 1.005 3 S CA 0.362 58.465 58.200 -0.163 0.000 0.942 3 S CB -0.556 62.614 63.200 -0.052 0.000 0.776 3 S HN 0.604 nan 8.310 nan 0.000 0.514 4 Y N 1.153 121.453 120.300 -0.000 0.000 2.295 4 Y HA 0.670 5.220 4.550 -0.000 0.000 0.331 4 Y C 0.613 176.513 175.900 -0.000 0.000 1.311 4 Y CA -1.676 56.424 58.100 -0.000 0.000 1.430 4 Y CB -0.253 38.207 38.460 -0.000 0.000 1.339 4 Y HN -0.157 nan 8.280 nan 0.000 0.552 5 S N 2.479 118.327 115.700 0.248 0.000 2.576 5 S HA 0.360 4.830 4.470 -0.001 0.000 0.276 5 S C -2.126 172.594 174.600 0.201 0.000 1.339 5 S CA -1.279 57.010 58.200 0.149 0.000 1.039 5 S CB -0.345 62.914 63.200 0.099 0.000 0.902 5 S HN 0.636 nan 8.310 nan 0.000 0.516 6 P HA 0.356 nan 4.420 nan 0.000 0.274 6 P C -2.718 174.630 177.300 0.080 0.000 1.246 6 P CA -1.516 61.650 63.100 0.110 0.000 0.795 6 P CB -0.675 31.060 31.700 0.058 0.000 1.006 7 P HA 0.261 nan 4.420 nan 0.000 0.271 7 P C -2.370 174.948 177.300 0.029 0.000 1.218 7 P CA -1.084 62.039 63.100 0.038 0.000 0.780 7 P CB -1.119 30.597 31.700 0.027 0.000 0.901 8 P HA 0.232 nan 4.420 nan 0.000 0.269 8 P C -2.232 175.075 177.300 0.013 0.000 1.215 8 P CA -0.841 62.269 63.100 0.016 0.000 0.780 8 P CB -1.242 30.465 31.700 0.012 0.000 0.898 9 P HA 0.133 nan 4.420 nan 0.000 0.267 9 P C -2.060 175.244 177.300 0.007 0.000 1.200 9 P CA -0.747 62.359 63.100 0.009 0.000 0.772 9 P CB -0.923 30.782 31.700 0.008 0.000 0.855 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P CA 0.000 63.103 63.100 0.005 0.000 0.800 10 P CB 0.000 31.702 31.700 0.004 0.000 0.726