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 3lm1_1_D DATA FIRST_RESID 3 DATA SEQUENCE NGKSQSIIVG PWGD 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.510 175.510 -0.000 0.000 1.280 3 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 3 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 4 G N -1.247 107.553 108.800 -0.000 0.000 2.956 4 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.207 4 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.207 4 G C -0.057 174.843 174.900 0.000 0.000 1.162 4 G CA 0.161 45.261 45.100 0.000 0.000 0.796 4 G HN 0.637 nan 8.290 nan 0.000 0.527 5 K N 1.277 121.677 120.400 0.000 0.000 2.248 5 K HA 0.346 4.666 4.320 -0.000 0.000 0.281 5 K C 0.193 176.793 176.600 0.001 0.000 1.054 5 K CA -0.432 55.856 56.287 0.001 0.000 0.903 5 K CB 0.656 33.157 32.500 0.000 0.000 1.077 5 K HN 0.013 nan 8.250 nan 0.000 0.474 6 S N 3.787 119.488 115.700 0.002 0.000 2.549 6 S HA 0.013 4.483 4.470 -0.000 0.000 0.286 6 S C -0.244 174.358 174.600 0.002 0.000 1.314 6 S CA -0.404 57.798 58.200 0.002 0.000 1.062 6 S CB 0.511 63.713 63.200 0.003 0.000 0.865 6 S HN 0.549 nan 8.310 nan 0.000 0.498 7 Q N 2.467 122.268 119.800 0.002 0.000 2.205 7 Q HA 0.556 4.896 4.340 -0.000 0.000 0.249 7 Q C -0.569 175.433 176.000 0.004 0.000 0.948 7 Q CA -0.369 55.435 55.803 0.002 0.000 0.895 7 Q CB 1.799 30.538 28.738 0.001 0.000 1.249 7 Q HN 0.699 nan 8.270 nan 0.000 0.458 8 S N 0.488 116.191 115.700 0.004 0.000 2.569 8 S HA 0.569 5.039 4.470 -0.000 0.000 0.280 8 S C -0.159 174.445 174.600 0.007 0.000 1.111 8 S CA -0.695 57.509 58.200 0.007 0.000 0.887 8 S CB 1.239 64.445 63.200 0.009 0.000 1.095 8 S HN 0.423 nan 8.310 nan 0.000 0.476 9 I N 2.270 122.846 120.570 0.011 0.000 2.441 9 I HA 0.358 4.528 4.170 -0.000 0.000 0.287 9 I C -0.737 175.390 176.117 0.016 0.000 1.049 9 I CA 0.006 61.313 61.300 0.012 0.000 1.381 9 I CB 0.437 38.447 38.000 0.017 0.000 1.409 9 I HN 0.409 nan 8.210 nan 0.000 0.523 10 I N 6.918 127.493 120.570 0.008 0.000 2.478 10 I HA 0.218 4.388 4.170 -0.000 0.000 0.287 10 I C -0.460 175.652 176.117 -0.010 0.000 1.042 10 I CA -0.959 60.346 61.300 0.009 0.000 1.067 10 I CB 1.978 39.975 38.000 -0.005 0.000 1.233 10 I HN 0.219 nan 8.210 nan 0.000 0.431 11 V N 3.136 123.061 119.914 0.018 0.000 2.408 11 V HA 0.600 4.720 4.120 -0.000 0.000 0.267 11 V C 1.054 176.993 176.094 -0.258 0.000 1.047 11 V CA -0.649 61.628 62.300 -0.039 0.000 0.937 11 V CB 0.305 32.208 31.823 0.133 0.000 0.999 11 V HN 0.908 nan 8.190 nan 0.000 0.472 12 G N 5.892 114.489 108.800 -0.338 0.000 2.996 12 G HA2 0.046 4.006 3.960 -0.000 0.000 0.224 12 G HA3 0.046 4.006 3.960 -0.000 0.000 0.224 12 G C -2.170 172.292 174.900 -0.728 0.000 1.104 12 G CA -0.227 44.600 45.100 -0.455 0.000 0.874 12 G HN 0.795 nan 8.290 nan 0.000 0.508 13 P HA 0.184 nan 4.420 nan 0.000 0.272 13 P C -0.475 176.527 177.300 -0.496 0.000 1.230 13 P CA -0.009 62.887 63.100 -0.340 0.000 0.788 13 P CB 0.591 32.199 31.700 -0.154 0.000 0.949 14 W N 0.531 121.831 121.300 -0.000 0.000 2.839 14 W HA 0.482 5.142 4.660 -0.000 0.000 0.334 14 W C 0.761 177.280 176.519 -0.000 0.000 1.064 14 W CA 0.022 57.367 57.345 -0.000 0.000 1.236 14 W CB 2.010 31.470 29.460 -0.000 0.000 1.405 14 W HN 0.747 nan 8.180 nan 0.000 0.478 15 G N 1.690 110.606 108.800 0.193 0.000 2.796 15 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.198 15 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.198 15 G C -0.524 174.415 174.900 0.064 0.000 1.062 15 G CA 0.402 45.572 45.100 0.117 0.000 0.752 15 G HN 0.467 nan 8.290 nan 0.000 0.487 16 D N 0.000 120.423 120.400 0.039 0.000 6.856 16 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 16 D CA 0.000 54.011 54.000 0.019 0.000 0.868 16 D CB 0.000 40.812 40.800 0.020 0.000 0.688 16 D HN 0.000 nan 8.370 nan 0.000 0.683