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 1x1k_1_A DATA FIRST_RESID 1 DATA SEQUENCE PPGPPGPPGP PGPXGPPGPP GPPGPPG 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 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 1 P C 0.000 177.300 177.300 -0.000 0.000 1.155 1 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 1 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 2 P HA 0.458 4.878 4.420 -0.000 0.000 0.269 2 P C 0.390 177.690 177.300 -0.000 0.000 1.215 2 P CA 0.150 63.250 63.100 -0.000 0.000 0.780 2 P CB 0.035 31.735 31.700 -0.000 0.000 0.898 3 G N 2.255 111.055 108.800 -0.000 0.000 2.636 3 G HA2 0.349 4.309 3.960 -0.000 0.000 0.246 3 G HA3 0.349 4.309 3.960 -0.000 0.000 0.246 3 G C -2.001 172.899 174.900 -0.000 0.000 1.216 3 G CA -0.809 44.291 45.100 -0.000 0.000 0.854 3 G HN 0.499 8.789 8.290 -0.000 0.000 0.572 4 P HA 0.255 4.675 4.420 -0.000 0.000 0.272 4 P C -2.385 174.915 177.300 -0.000 0.000 1.240 4 P CA -0.889 62.211 63.100 -0.000 0.000 0.791 4 P CB -0.349 31.351 31.700 -0.000 0.000 0.978 5 P HA 0.152 4.572 4.420 -0.000 0.000 0.268 5 P C 0.632 177.932 177.300 -0.000 0.000 1.208 5 P CA 0.084 63.184 63.100 -0.000 0.000 0.777 5 P CB 0.012 31.712 31.700 -0.000 0.000 0.875 6 G N 2.229 111.029 108.800 -0.000 0.000 2.683 6 G HA2 0.320 4.280 3.960 -0.000 0.000 0.260 6 G HA3 0.320 4.280 3.960 -0.000 0.000 0.260 6 G C -2.020 172.880 174.900 -0.000 0.000 1.238 6 G CA -0.711 44.389 45.100 -0.000 0.000 0.934 6 G HN 0.471 8.761 8.290 -0.000 0.000 0.534 7 P HA 0.315 4.735 4.420 -0.000 0.000 0.274 7 P C -2.449 174.851 177.300 -0.000 0.000 1.246 7 P CA -0.944 62.156 63.100 -0.000 0.000 0.795 7 P CB -0.099 31.601 31.700 -0.000 0.000 1.006 8 P HA 0.177 4.597 4.420 -0.000 0.000 0.269 8 P C 0.615 177.915 177.300 -0.000 0.000 1.209 8 P CA 0.054 63.154 63.100 -0.000 0.000 0.776 8 P CB -0.018 31.682 31.700 -0.000 0.000 0.876 9 G N 2.395 111.195 108.800 -0.000 0.000 2.716 9 G HA2 0.343 4.303 3.960 -0.000 0.000 0.251 9 G HA3 0.343 4.303 3.960 -0.000 0.000 0.251 9 G C -2.027 172.873 174.900 -0.000 0.000 1.224 9 G CA -0.695 44.405 45.100 -0.000 0.000 0.891 9 G HN 0.467 8.757 8.290 -0.000 0.000 0.561 10 P HA 0.355 4.775 4.420 -0.000 0.000 0.276 10 P C -2.486 174.814 177.300 -0.000 0.000 1.261 10 P CA -1.069 62.031 63.100 -0.000 0.000 0.800 10 P CB -0.141 31.559 31.700 -0.000 0.000 1.066 11 P HA 0.210 4.630 4.420 -0.000 0.000 0.269 11 P C 0.558 177.858 177.300 -0.000 0.000 1.209 11 P CA 0.017 63.117 63.100 -0.000 0.000 0.776 11 P CB 0.002 31.702 31.700 -0.000 0.000 0.876 12 G N 2.246 111.046 108.800 -0.000 0.000 2.683 12 G HA2 0.368 4.328 3.960 -0.000 0.000 0.260 12 G HA3 0.368 4.328 3.960 -0.000 0.000 0.260 12 G C -1.767 173.133 174.900 -0.000 0.000 1.238 12 G CA -0.678 44.422 45.100 -0.000 0.000 0.934 12 G HN 0.485 8.775 8.290 -0.000 0.000 0.534 16 P HA 0.588 5.008 4.420 -0.000 0.000 0.276 16 P C -2.506 174.794 177.300 -0.000 0.000 1.252 16 P CA -0.785 62.315 63.100 -0.000 0.000 0.802 16 P CB -0.118 31.582 31.700 -0.000 0.000 1.035 17 P HA 0.246 4.666 4.420 -0.000 0.000 0.269 17 P C 0.453 177.753 177.300 -0.000 0.000 1.215 17 P CA -0.143 62.957 63.100 -0.000 0.000 0.780 17 P CB 0.084 31.784 31.700 -0.000 0.000 0.898 18 G N 1.774 110.574 108.800 -0.000 0.000 2.683 18 G HA2 0.380 4.340 3.960 -0.000 0.000 0.260 18 G HA3 0.380 4.340 3.960 -0.000 0.000 0.260 18 G C -2.051 172.849 174.900 -0.000 0.000 1.238 18 G CA -0.705 44.395 45.100 -0.000 0.000 0.934 18 G HN 0.471 8.761 8.290 -0.000 0.000 0.534 19 P HA 0.373 4.793 4.420 -0.000 0.000 0.279 19 P C -2.505 174.795 177.300 -0.000 0.000 1.276 19 P CA -1.042 62.058 63.100 -0.000 0.000 0.801 19 P CB -0.102 31.598 31.700 -0.000 0.000 1.127 20 P HA 0.199 4.619 4.420 -0.000 0.000 0.269 20 P C 0.578 177.878 177.300 -0.000 0.000 1.215 20 P CA 0.014 63.114 63.100 -0.000 0.000 0.780 20 P CB -0.088 31.612 31.700 -0.000 0.000 0.898 21 G N 2.382 111.182 108.800 -0.000 0.000 2.716 21 G HA2 0.300 4.260 3.960 -0.000 0.000 0.251 21 G HA3 0.300 4.260 3.960 -0.000 0.000 0.251 21 G C -2.012 172.888 174.900 -0.000 0.000 1.224 21 G CA -0.700 44.400 45.100 -0.000 0.000 0.891 21 G HN 0.475 8.765 8.290 -0.000 0.000 0.561 22 P HA 0.330 4.750 4.420 -0.000 0.000 0.276 22 P C -2.475 174.825 177.300 -0.000 0.000 1.252 22 P CA -1.010 62.090 63.100 -0.000 0.000 0.802 22 P CB -0.052 31.648 31.700 -0.000 0.000 1.035 23 P HA 0.198 4.618 4.420 -0.000 0.000 0.269 23 P C 0.605 177.905 177.300 -0.000 0.000 1.215 23 P CA 0.003 63.103 63.100 -0.000 0.000 0.780 23 P CB 0.005 31.706 31.700 -0.000 0.000 0.898 24 G N 2.219 111.019 108.800 -0.000 0.000 2.683 24 G HA2 0.357 4.317 3.960 -0.000 0.000 0.260 24 G HA3 0.357 4.317 3.960 -0.000 0.000 0.260 24 G C -2.121 172.779 174.900 -0.000 0.000 1.238 24 G CA -0.691 44.409 45.100 -0.000 0.000 0.934 24 G HN 0.430 8.720 8.290 -0.000 0.000 0.534 25 P HA 0.371 4.791 4.420 -0.000 0.000 0.276 25 P C -2.386 174.914 177.300 -0.000 0.000 1.261 25 P CA -1.133 61.967 63.100 -0.000 0.000 0.800 25 P CB -0.224 31.476 31.700 -0.000 0.000 1.066 26 P HA 0.205 4.625 4.420 -0.000 0.000 0.270 26 P C -0.059 177.241 177.300 -0.000 0.000 1.223 26 P CA -0.100 63.000 63.100 -0.000 0.000 0.785 26 P CB 0.112 31.812 31.700 -0.000 0.000 0.923 27 G N 0.000 108.800 108.800 -0.000 0.000 5.446 27 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 27 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 27 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 27 G HN 0.000 8.290 8.290 -0.000 0.000 0.925