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 3jqo_1_C DATA FIRST_RESID 17 DATA SEQUENCE SGHKPPPEPD WSNTVPVNKT IPVDTQ 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 17 S HA 0.000 nan 4.470 nan 0.000 0.327 17 S C 0.000 174.526 174.600 -0.123 0.000 1.055 17 S CA 0.000 58.153 58.200 -0.079 0.000 1.107 17 S CB 0.000 63.169 63.200 -0.051 0.000 0.593 18 G N 0.971 109.657 108.800 -0.190 0.000 2.368 18 G HA2 0.538 4.498 3.960 -0.000 0.000 0.293 18 G HA3 0.538 4.498 3.960 -0.000 0.000 0.293 18 G C -2.405 172.362 174.900 -0.222 0.000 1.467 18 G CA -0.622 44.328 45.100 -0.251 0.000 0.804 18 G HN 0.217 nan 8.290 nan 0.000 0.535 19 H N 0.193 119.264 119.070 0.002 0.000 2.840 19 H HA 0.416 4.972 4.556 -0.000 0.000 0.340 19 H C -0.285 175.045 175.328 0.003 0.000 1.004 19 H CA -0.765 55.285 56.048 0.002 0.000 1.288 19 H CB 1.895 31.658 29.762 0.002 0.000 1.607 19 H HN 0.772 nan 8.280 nan 0.000 0.522 20 K N 3.860 124.336 120.400 0.128 0.000 2.211 20 K HA 0.474 4.794 4.320 -0.000 0.000 0.275 20 K C -2.243 174.386 176.600 0.048 0.000 1.024 20 K CA -1.507 54.821 56.287 0.068 0.000 0.887 20 K CB 1.012 33.539 32.500 0.045 0.000 1.084 20 K HN 0.219 nan 8.250 nan 0.000 0.463 21 P HA 0.223 nan 4.420 nan 0.000 0.273 21 P C -2.383 174.924 177.300 0.013 0.000 1.250 21 P CA -1.008 62.107 63.100 0.024 0.000 0.793 21 P CB -0.380 31.336 31.700 0.027 0.000 1.011 22 P HA 0.270 nan 4.420 nan 0.000 0.273 22 P C -2.402 174.897 177.300 -0.001 0.000 1.250 22 P CA -1.070 62.029 63.100 -0.002 0.000 0.793 22 P CB -1.242 30.454 31.700 -0.007 0.000 1.011 23 P HA 0.191 nan 4.420 nan 0.000 0.269 23 P C -0.159 177.130 177.300 -0.017 0.000 1.215 23 P CA 0.287 63.378 63.100 -0.014 0.000 0.780 23 P CB 0.406 32.091 31.700 -0.026 0.000 0.898 24 E N 1.485 121.676 120.200 -0.016 0.000 2.212 24 E HA 0.423 4.773 4.350 -0.000 0.000 0.270 24 E C -2.009 174.548 176.600 -0.071 0.000 0.956 24 E CA -1.772 54.621 56.400 -0.012 0.000 0.825 24 E CB 0.317 30.036 29.700 0.033 0.000 1.167 24 E HN 0.394 nan 8.360 nan 0.000 0.400 25 P HA 0.208 nan 4.420 nan 0.000 0.277 25 P C -0.648 176.449 177.300 -0.338 0.000 1.240 25 P CA -0.392 62.508 63.100 -0.334 0.000 0.798 25 P CB 0.761 32.063 31.700 -0.663 0.000 0.979 26 D N 1.077 121.304 120.400 -0.289 0.000 2.313 26 D HA 0.099 4.739 4.640 -0.000 0.000 0.239 26 D C -0.245 175.936 176.300 -0.198 0.000 1.142 26 D CA -0.379 53.528 54.000 -0.155 0.000 0.847 26 D CB 0.388 41.144 40.800 -0.074 0.000 1.082 26 D HN 0.283 nan 8.370 nan 0.000 0.480 27 W N 2.475 123.776 121.300 0.001 0.000 3.290 27 W HA 0.091 4.751 4.660 0.000 0.000 0.287 27 W C 2.200 178.719 176.519 0.001 0.000 1.288 27 W CA -0.350 56.996 57.345 0.001 0.000 1.725 27 W CB -0.003 29.458 29.460 0.001 0.000 1.103 27 W HN 0.336 nan 8.180 nan 0.000 0.670 28 S N 0.808 116.611 115.700 0.171 0.000 2.389 28 S HA -0.267 4.203 4.470 -0.000 0.000 0.231 28 S C 0.875 175.532 174.600 0.095 0.000 1.052 28 S CA 1.687 59.952 58.200 0.109 0.000 1.053 28 S CB -0.445 62.792 63.200 0.061 0.000 0.886 28 S HN 0.293 nan 8.310 nan 0.000 0.456 29 N N 1.036 119.784 118.700 0.080 0.000 2.479 29 N HA 0.310 5.050 4.740 -0.000 0.000 0.261 29 N C -1.445 174.119 175.510 0.090 0.000 0.979 29 N CA -0.041 53.048 53.050 0.066 0.000 0.930 29 N CB 1.230 39.735 38.487 0.031 0.000 1.172 29 N HN -0.072 nan 8.380 nan 0.000 0.499 30 T N 1.550 116.182 114.554 0.130 0.000 2.918 30 T HA 0.695 5.045 4.350 -0.000 0.000 0.286 30 T C -0.824 173.941 174.700 0.107 0.000 1.026 30 T CA -0.494 61.713 62.100 0.178 0.000 1.031 30 T CB 1.601 70.638 68.868 0.282 0.000 1.046 30 T HN 0.215 nan 8.240 nan 0.000 0.479 31 V N 2.603 122.576 119.914 0.099 0.000 3.048 31 V HA 0.453 4.573 4.120 -0.000 0.000 0.303 31 V C -2.367 173.764 176.094 0.061 0.000 1.214 31 V CA -1.674 60.662 62.300 0.061 0.000 0.984 31 V CB 2.420 34.266 31.823 0.039 0.000 1.054 31 V HN 0.765 nan 8.190 nan 0.000 0.430 32 P HA 0.330 nan 4.420 nan 0.000 0.275 32 P C 0.581 177.902 177.300 0.035 0.000 1.228 32 P CA -0.164 62.960 63.100 0.041 0.000 0.786 32 P CB 1.045 32.762 31.700 0.029 0.000 0.927 33 V N 0.760 120.695 119.914 0.036 0.000 2.346 33 V HA -0.070 4.050 4.120 -0.000 0.000 0.244 33 V C 0.725 176.831 176.094 0.019 0.000 1.037 33 V CA 1.318 63.635 62.300 0.028 0.000 1.029 33 V CB -0.668 31.174 31.823 0.031 0.000 0.663 33 V HN 0.572 nan 8.190 nan 0.000 0.454 34 N N 1.823 120.534 118.700 0.019 0.000 2.555 34 N HA 0.109 4.849 4.740 -0.000 0.000 0.244 34 N C 0.716 176.233 175.510 0.012 0.000 1.114 34 N CA -0.162 52.896 53.050 0.014 0.000 0.963 34 N CB 1.233 39.728 38.487 0.013 0.000 1.276 34 N HN 0.270 nan 8.380 nan 0.000 0.510 35 K N 0.113 120.519 120.400 0.010 0.000 2.211 35 K HA -0.037 4.283 4.320 -0.000 0.000 0.203 35 K C 1.231 177.835 176.600 0.007 0.000 1.050 35 K CA 0.861 57.153 56.287 0.008 0.000 0.945 35 K CB -0.136 32.368 32.500 0.007 0.000 0.732 35 K HN 0.617 nan 8.250 nan 0.000 0.451 36 T N -2.417 112.141 114.554 0.007 0.000 2.865 36 T HA 0.530 4.880 4.350 -0.000 0.000 0.294 36 T C -0.426 174.277 174.700 0.006 0.000 1.119 36 T CA -0.973 61.130 62.100 0.006 0.000 1.007 36 T CB 1.381 70.251 68.868 0.004 0.000 1.225 36 T HN -0.224 nan 8.240 nan 0.000 0.515 37 I N 3.533 124.106 120.570 0.006 0.000 2.371 37 I HA 0.392 4.562 4.170 -0.000 0.000 0.290 37 I C -1.452 174.668 176.117 0.005 0.000 1.028 37 I CA -2.371 58.932 61.300 0.006 0.000 1.345 37 I CB 0.337 38.340 38.000 0.005 0.000 1.407 37 I HN 0.586 nan 8.210 nan 0.000 0.501 38 P HA 0.325 nan 4.420 nan 0.000 0.274 38 P C -0.993 176.310 177.300 0.004 0.000 1.246 38 P CA -0.262 62.841 63.100 0.005 0.000 0.795 38 P CB 0.964 32.668 31.700 0.006 0.000 1.006 39 V N -2.411 117.505 119.914 0.004 0.000 2.656 39 V HA 0.463 4.583 4.120 -0.000 0.000 0.307 39 V C -0.613 175.483 176.094 0.003 0.000 1.051 39 V CA -1.003 61.299 62.300 0.003 0.000 0.893 39 V CB 1.720 33.544 31.823 0.003 0.000 0.999 39 V HN 0.463 nan 8.190 nan 0.000 0.426 40 D N 3.525 123.927 120.400 0.003 0.000 2.347 40 D HA 0.268 4.908 4.640 -0.000 0.000 0.235 40 D C 1.154 177.455 176.300 0.002 0.000 1.149 40 D CA 0.319 54.320 54.000 0.003 0.000 0.850 40 D CB 1.510 42.311 40.800 0.003 0.000 1.061 40 D HN 0.962 nan 8.370 nan 0.000 0.487 41 T N 1.207 115.762 114.554 0.002 0.000 3.500 41 T HA 0.146 4.496 4.350 -0.000 0.000 0.244 41 T C 0.448 175.149 174.700 0.001 0.000 0.962 41 T CA -0.217 61.884 62.100 0.002 0.000 0.932 41 T CB -0.177 68.692 68.868 0.001 0.000 1.096 41 T HN 0.424 nan 8.240 nan 0.000 0.617 42 Q N 0.000 119.801 119.800 0.002 0.000 2.315 42 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 42 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 42 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 42 Q HN 0.000 nan 8.270 nan 0.000 0.481