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_L 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 -1.188 107.612 108.800 -0.000 0.000 3.262 4 G HA2 0.038 3.997 3.960 -0.000 0.000 0.228 4 G HA3 0.038 3.997 3.960 -0.000 0.000 0.228 4 G C -0.308 174.592 174.900 0.000 0.000 1.197 4 G CA -0.022 45.078 45.100 -0.000 0.000 0.819 4 G HN 0.612 nan 8.290 nan 0.000 0.531 5 K N 1.143 121.543 120.400 -0.000 0.000 2.264 5 K HA 0.362 4.682 4.320 -0.000 0.000 0.277 5 K C 0.183 176.783 176.600 0.000 0.000 1.067 5 K CA -0.464 55.823 56.287 0.000 0.000 0.900 5 K CB 0.707 33.206 32.500 -0.000 0.000 1.124 5 K HN 0.015 nan 8.250 nan 0.000 0.469 6 S N 3.866 119.567 115.700 0.001 0.000 2.546 6 S HA -0.003 4.467 4.470 -0.000 0.000 0.290 6 S C -0.157 174.444 174.600 0.002 0.000 1.290 6 S CA -0.300 57.901 58.200 0.002 0.000 1.069 6 S CB 0.458 63.660 63.200 0.003 0.000 0.846 6 S HN 0.550 nan 8.310 nan 0.000 0.495 7 Q N 2.546 122.347 119.800 0.001 0.000 2.221 7 Q HA 0.564 4.904 4.340 -0.000 0.000 0.242 7 Q C -0.498 175.504 176.000 0.003 0.000 0.940 7 Q CA -0.352 55.452 55.803 0.001 0.000 0.896 7 Q CB 1.727 30.465 28.738 -0.000 0.000 1.226 7 Q HN 0.678 nan 8.270 nan 0.000 0.463 8 S N 0.296 115.998 115.700 0.003 0.000 2.569 8 S HA 0.558 5.028 4.470 -0.000 0.000 0.280 8 S C -0.280 174.323 174.600 0.006 0.000 1.111 8 S CA -0.669 57.535 58.200 0.006 0.000 0.887 8 S CB 1.229 64.434 63.200 0.008 0.000 1.095 8 S HN 0.418 nan 8.310 nan 0.000 0.476 9 I N 2.527 123.103 120.570 0.010 0.000 2.441 9 I HA 0.344 4.514 4.170 -0.000 0.000 0.287 9 I C -0.718 175.407 176.117 0.015 0.000 1.049 9 I CA 0.124 61.430 61.300 0.011 0.000 1.381 9 I CB 0.406 38.416 38.000 0.016 0.000 1.409 9 I HN 0.405 nan 8.210 nan 0.000 0.523 10 I N 6.932 127.506 120.570 0.006 0.000 2.499 10 I HA 0.239 4.409 4.170 -0.000 0.000 0.288 10 I C -0.490 175.618 176.117 -0.013 0.000 1.048 10 I CA -0.985 60.318 61.300 0.005 0.000 1.062 10 I CB 2.053 40.047 38.000 -0.009 0.000 1.238 10 I HN 0.216 nan 8.210 nan 0.000 0.426 11 V N 3.078 122.998 119.914 0.009 0.000 2.385 11 V HA 0.639 4.759 4.120 -0.000 0.000 0.269 11 V C 0.972 176.896 176.094 -0.283 0.000 1.043 11 V CA -0.675 61.599 62.300 -0.043 0.000 0.906 11 V CB 0.279 32.183 31.823 0.135 0.000 0.995 11 V HN 0.925 nan 8.190 nan 0.000 0.467 12 G N 6.093 114.684 108.800 -0.347 0.000 3.127 12 G HA2 0.007 3.967 3.960 -0.000 0.000 0.224 12 G HA3 0.007 3.967 3.960 -0.000 0.000 0.224 12 G C -2.210 172.221 174.900 -0.782 0.000 1.025 12 G CA -0.150 44.662 45.100 -0.481 0.000 0.916 12 G HN 0.794 nan 8.290 nan 0.000 0.475 13 P HA 0.225 nan 4.420 nan 0.000 0.274 13 P C -0.484 176.491 177.300 -0.542 0.000 1.231 13 P CA -0.139 62.727 63.100 -0.389 0.000 0.790 13 P CB 0.638 32.236 31.700 -0.171 0.000 0.951 14 W N 0.435 121.735 121.300 -0.000 0.000 2.739 14 W HA 0.488 5.148 4.660 -0.000 0.000 0.331 14 W C 0.647 177.166 176.519 -0.000 0.000 1.049 14 W CA -0.178 57.167 57.345 -0.000 0.000 1.234 14 W CB 1.982 31.442 29.460 -0.000 0.000 1.404 14 W HN 0.742 nan 8.180 nan 0.000 0.477 15 G N 1.693 110.602 108.800 0.181 0.000 2.227 15 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.168 15 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.168 15 G C -0.269 174.665 174.900 0.056 0.000 1.006 15 G CA -0.567 44.598 45.100 0.108 0.000 0.684 15 G HN 0.382 nan 8.290 nan 0.000 0.489 16 D N 0.000 120.421 120.400 0.034 0.000 6.856 16 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 16 D CA 0.000 54.005 54.000 0.009 0.000 0.868 16 D CB 0.000 40.788 40.800 -0.021 0.000 0.688 16 D HN 0.000 nan 8.370 nan 0.000 0.683