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_J 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 -0.001 0.000 1.280 3 N CA 0.000 53.049 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 -1.067 107.733 108.800 -0.000 0.000 3.210 4 G HA2 0.002 3.962 3.960 -0.000 0.000 0.220 4 G HA3 0.002 3.962 3.960 -0.000 0.000 0.220 4 G C -0.233 174.668 174.900 0.000 0.000 1.200 4 G CA 0.012 45.112 45.100 0.000 0.000 0.834 4 G HN 0.635 nan 8.290 nan 0.000 0.524 5 K N 1.103 121.503 120.400 -0.000 0.000 2.253 5 K HA 0.358 4.678 4.320 -0.000 0.000 0.277 5 K C 0.228 176.828 176.600 0.000 0.000 1.053 5 K CA -0.459 55.828 56.287 0.000 0.000 0.892 5 K CB 0.646 33.146 32.500 -0.000 0.000 1.102 5 K HN 0.010 nan 8.250 nan 0.000 0.469 6 S N 3.858 119.558 115.700 0.001 0.000 2.546 6 S HA 0.004 4.474 4.470 -0.000 0.000 0.290 6 S C -0.235 174.366 174.600 0.002 0.000 1.290 6 S CA -0.341 57.860 58.200 0.002 0.000 1.069 6 S CB 0.451 63.653 63.200 0.003 0.000 0.846 6 S HN 0.549 nan 8.310 nan 0.000 0.495 7 Q N 2.592 122.393 119.800 0.002 0.000 2.227 7 Q HA 0.534 4.874 4.340 -0.000 0.000 0.245 7 Q C -0.501 175.501 176.000 0.003 0.000 0.926 7 Q CA -0.326 55.478 55.803 0.001 0.000 0.895 7 Q CB 1.798 30.536 28.738 0.000 0.000 1.230 7 Q HN 0.676 nan 8.270 nan 0.000 0.450 8 S N 0.594 116.296 115.700 0.003 0.000 2.570 8 S HA 0.578 5.048 4.470 -0.000 0.000 0.286 8 S C -0.143 174.461 174.600 0.006 0.000 1.099 8 S CA -0.673 57.530 58.200 0.006 0.000 0.913 8 S CB 1.226 64.431 63.200 0.009 0.000 1.085 8 S HN 0.419 nan 8.310 nan 0.000 0.480 9 I N 2.379 122.956 120.570 0.011 0.000 2.441 9 I HA 0.359 4.529 4.170 -0.000 0.000 0.287 9 I C -0.759 175.368 176.117 0.016 0.000 1.049 9 I CA 0.017 61.324 61.300 0.012 0.000 1.381 9 I CB 0.464 38.474 38.000 0.017 0.000 1.409 9 I HN 0.397 nan 8.210 nan 0.000 0.523 10 I N 6.998 127.572 120.570 0.007 0.000 2.478 10 I HA 0.232 4.402 4.170 -0.000 0.000 0.287 10 I C -0.486 175.623 176.117 -0.014 0.000 1.042 10 I CA -0.969 60.335 61.300 0.005 0.000 1.067 10 I CB 2.015 40.009 38.000 -0.010 0.000 1.233 10 I HN 0.213 nan 8.210 nan 0.000 0.431 11 V N 3.096 123.016 119.914 0.010 0.000 2.348 11 V HA 0.630 4.750 4.120 -0.000 0.000 0.270 11 V C 0.988 176.900 176.094 -0.304 0.000 1.037 11 V CA -0.681 61.592 62.300 -0.045 0.000 0.872 11 V CB 0.247 32.158 31.823 0.146 0.000 1.002 11 V HN 0.927 nan 8.190 nan 0.000 0.464 12 G N 6.124 114.708 108.800 -0.361 0.000 3.214 12 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.226 12 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.226 12 G C -2.240 172.174 174.900 -0.810 0.000 0.901 12 G CA -0.181 44.623 45.100 -0.493 0.000 0.988 12 G HN 0.792 nan 8.290 nan 0.000 0.422 13 P HA 0.201 nan 4.420 nan 0.000 0.275 13 P C -0.484 176.502 177.300 -0.524 0.000 1.228 13 P CA -0.071 62.791 63.100 -0.397 0.000 0.786 13 P CB 0.630 32.223 31.700 -0.177 0.000 0.927 14 W N 1.145 122.445 121.300 -0.000 0.000 2.600 14 W HA 0.478 5.138 4.660 -0.000 0.000 0.325 14 W C 0.795 177.314 176.519 -0.000 0.000 1.034 14 W CA -0.079 57.266 57.345 -0.000 0.000 1.226 14 W CB 1.853 31.313 29.460 -0.000 0.000 1.379 14 W HN 0.760 nan 8.180 nan 0.000 0.466 15 G N 1.510 110.419 108.800 0.183 0.000 2.255 15 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.196 15 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.196 15 G C -0.183 174.752 174.900 0.057 0.000 0.998 15 G CA -0.062 45.105 45.100 0.111 0.000 0.656 15 G HN 0.458 nan 8.290 nan 0.000 0.490 16 D N 0.000 120.418 120.400 0.031 0.000 6.856 16 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 16 D CA 0.000 54.004 54.000 0.007 0.000 0.868 16 D CB 0.000 40.791 40.800 -0.014 0.000 0.688 16 D HN 0.000 nan 8.370 nan 0.000 0.683