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 3ftl_1_B DATA FIRST_RESID 1 DATA SEQUENCE NVGSNTY 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.511 175.510 0.002 0.000 1.280 1 N CA 0.000 53.051 53.050 0.001 0.000 0.885 1 N CB 0.000 38.487 38.487 0.000 0.000 1.341 2 V N 0.725 120.642 119.914 0.005 0.000 2.407 2 V HA 0.647 4.827 4.120 0.099 0.000 0.291 2 V C 0.972 177.073 176.094 0.011 0.000 1.018 2 V CA -0.088 62.216 62.300 0.007 0.000 0.842 2 V CB 0.941 32.768 31.823 0.008 0.000 0.996 2 V HN 0.986 nan 8.190 nan 0.000 0.426 3 G N 4.173 112.979 108.800 0.010 0.000 2.323 3 G HA2 -0.232 3.788 3.960 0.099 0.000 0.292 3 G HA3 -0.232 3.788 3.960 0.099 0.000 0.292 3 G C 0.251 175.166 174.900 0.026 0.000 1.040 3 G CA 0.458 45.569 45.100 0.018 0.000 0.942 3 G HN 0.705 nan 8.290 nan 0.000 0.506 4 S N 1.135 116.841 115.700 0.011 0.000 2.642 4 S HA 0.324 4.854 4.470 0.099 0.000 0.309 4 S C 0.567 175.159 174.600 -0.014 0.000 1.125 4 S CA -0.691 57.518 58.200 0.014 0.000 1.055 4 S CB 0.272 63.477 63.200 0.008 0.000 1.157 4 S HN 0.524 nan 8.310 nan 0.000 0.513 5 N N 2.170 120.862 118.700 -0.014 0.000 2.489 5 N HA 0.406 5.206 4.740 0.099 0.000 0.284 5 N C -0.062 175.338 175.510 -0.184 0.000 1.158 5 N CA -0.323 52.631 53.050 -0.161 0.000 0.965 5 N CB 1.645 39.952 38.487 -0.299 0.000 1.195 5 N HN 0.511 nan 8.380 nan 0.000 0.506 6 T N -1.233 113.132 114.554 -0.315 0.000 2.807 6 T HA 0.583 4.992 4.350 0.099 0.000 0.279 6 T C -0.815 173.667 174.700 -0.364 0.000 0.993 6 T CA -0.537 61.447 62.100 -0.195 0.000 0.970 6 T CB 0.564 69.381 68.868 -0.086 0.000 0.950 6 T HN 0.308 nan 8.240 nan 0.000 0.441 7 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 7 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 7 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 7 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 7 Y HN 0.000 nan 8.280 nan 0.000 0.758