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_A 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 0.000 175.509 175.510 -0.001 0.000 1.280 1 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 1 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 2 V N 0.660 120.576 119.914 0.002 0.000 2.407 2 V HA 0.676 4.795 4.120 -0.003 0.000 0.291 2 V C 1.018 177.116 176.094 0.007 0.000 1.018 2 V CA -0.090 62.212 62.300 0.003 0.000 0.842 2 V CB 0.975 32.801 31.823 0.005 0.000 0.996 2 V HN 0.993 nan 8.190 nan 0.000 0.426 3 G N 4.067 112.870 108.800 0.004 0.000 2.295 3 G HA2 -0.236 3.723 3.960 -0.003 0.000 0.287 3 G HA3 -0.236 3.723 3.960 -0.003 0.000 0.287 3 G C 0.296 175.206 174.900 0.018 0.000 1.055 3 G CA 0.421 45.527 45.100 0.011 0.000 0.922 3 G HN 0.704 nan 8.290 nan 0.000 0.503 4 S N 1.184 116.887 115.700 0.005 0.000 3.036 4 S HA 0.264 4.733 4.470 -0.003 0.000 0.301 4 S C 0.742 175.330 174.600 -0.020 0.000 1.205 4 S CA -0.624 57.581 58.200 0.009 0.000 0.999 4 S CB 0.063 63.266 63.200 0.004 0.000 1.337 4 S HN 0.527 nan 8.310 nan 0.000 0.515 5 N N 1.762 120.448 118.700 -0.023 0.000 2.493 5 N HA 0.251 4.990 4.740 -0.003 0.000 0.275 5 N C -0.060 175.329 175.510 -0.202 0.000 1.186 5 N CA -0.013 52.930 53.050 -0.178 0.000 0.978 5 N CB 1.377 39.685 38.487 -0.299 0.000 1.184 5 N HN 0.332 nan 8.380 nan 0.000 0.487 6 T N 0.967 115.305 114.554 -0.361 0.000 2.879 6 T HA 0.476 4.824 4.350 -0.003 0.000 0.290 6 T C -1.117 173.375 174.700 -0.346 0.000 0.993 6 T CA -0.453 61.523 62.100 -0.206 0.000 0.975 6 T CB 0.132 68.948 68.868 -0.087 0.000 0.981 6 T HN 0.265 nan 8.240 nan 0.000 0.439 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