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 3e8e_1_N DATA FIRST_RESID 5 DATA SEQUENCE TTYADFIASG RTGRRNAIHD 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 5 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 5 T C 0.000 174.761 174.700 0.101 0.000 1.109 5 T CA 0.000 62.149 62.100 0.082 0.000 1.349 5 T CB 0.000 68.925 68.868 0.095 0.000 0.612 6 T N 0.119 114.732 114.554 0.099 0.000 2.788 6 T HA -0.049 4.301 4.350 0.000 0.000 0.268 6 T C 1.373 176.163 174.700 0.150 0.000 1.044 6 T CA 1.928 64.087 62.100 0.097 0.000 1.139 6 T CB -0.675 68.230 68.868 0.062 0.000 0.867 6 T HN 0.595 8.835 8.240 -0.000 0.000 0.454 7 Y N 1.916 122.253 120.300 0.061 0.000 2.224 7 Y HA -0.008 4.542 4.550 -0.000 0.000 0.289 7 Y C 2.467 178.445 175.900 0.130 0.000 1.146 7 Y CA 0.923 59.085 58.100 0.103 0.000 1.182 7 Y CB -0.467 38.032 38.460 0.066 0.000 0.983 7 Y HN 0.185 8.465 8.280 -0.000 0.000 0.524 8 A N 0.019 122.962 122.820 0.205 0.000 1.898 8 A HA -0.149 4.171 4.320 0.000 0.000 0.216 8 A C 1.896 179.494 177.584 0.024 0.000 1.181 8 A CA 1.770 53.866 52.037 0.098 0.000 0.620 8 A CB -0.744 18.329 19.000 0.121 0.000 0.819 8 A HN 0.505 8.655 8.150 -0.000 0.000 0.442 9 D N -0.906 119.529 120.400 0.059 0.000 2.149 9 D HA -0.144 4.496 4.640 0.000 0.000 0.198 9 D C 1.552 177.888 176.300 0.060 0.000 0.990 9 D CA 1.134 55.163 54.000 0.050 0.000 0.839 9 D CB -0.436 40.403 40.800 0.065 0.000 0.948 9 D HN 0.433 8.803 8.370 -0.000 0.000 0.460 10 F N 1.506 121.395 119.950 -0.102 0.000 2.171 10 F HA -0.153 4.374 4.527 0.000 0.000 0.300 10 F C 2.015 177.721 175.800 -0.157 0.000 1.090 10 F CA 0.874 58.796 58.000 -0.130 0.000 1.293 10 F CB -0.088 38.813 39.000 -0.165 0.000 1.013 10 F HN -0.133 8.167 8.300 -0.000 0.000 0.486 11 I N 0.278 120.677 120.570 -0.284 0.000 2.353 11 I HA -0.164 4.006 4.170 0.000 0.000 0.248 11 I C 2.698 178.692 176.117 -0.205 0.000 1.119 11 I CA 1.244 62.350 61.300 -0.323 0.000 1.417 11 I CB -2.088 35.765 38.000 -0.245 0.000 1.078 11 I HN 0.189 8.399 8.210 -0.000 0.000 0.421 12 A N 1.059 123.806 122.820 -0.121 0.000 1.908 12 A HA -0.147 4.173 4.320 0.000 0.000 0.218 12 A C 1.638 179.171 177.584 -0.085 0.000 1.181 12 A CA 1.331 53.324 52.037 -0.075 0.000 0.627 12 A CB -0.877 18.104 19.000 -0.031 0.000 0.818 12 A HN 0.550 8.700 8.150 -0.000 0.000 0.445 13 S N -0.325 115.317 115.700 -0.097 0.000 2.549 13 S HA 0.388 4.858 4.470 0.000 0.000 0.283 13 S C 0.930 175.431 174.600 -0.166 0.000 1.320 13 S CA -0.082 58.059 58.200 -0.100 0.000 1.058 13 S CB 1.228 64.391 63.200 -0.062 0.000 0.882 13 S HN 0.742 9.052 8.310 -0.000 0.000 0.498 14 G N 2.223 110.950 108.800 -0.121 0.000 3.234 14 G HA2 0.085 4.045 3.960 0.000 0.000 0.221 14 G HA3 0.085 4.045 3.960 0.000 0.000 0.221 14 G C 0.663 175.472 174.900 -0.153 0.000 1.229 14 G CA -0.542 44.479 45.100 -0.131 0.000 0.909 14 G HN 0.774 9.064 8.290 -0.000 0.000 0.510 15 R N 0.214 120.589 120.500 -0.208 0.000 2.865 15 R HA 0.118 4.458 4.340 0.000 0.000 0.370 15 R C 1.518 177.643 176.300 -0.291 0.000 1.168 15 R CA 0.350 56.350 56.100 -0.166 0.000 1.058 15 R CB 0.299 30.563 30.300 -0.061 0.000 1.419 15 R HN 0.303 8.573 8.270 -0.000 0.000 0.580 16 T N -3.773 110.521 114.554 -0.434 0.000 3.065 16 T HA 0.116 4.466 4.350 0.000 0.000 0.252 16 T C 1.116 175.729 174.700 -0.146 0.000 1.099 16 T CA 0.103 61.904 62.100 -0.499 0.000 1.063 16 T CB 0.569 69.062 68.868 -0.624 0.000 0.948 16 T HN 0.216 8.456 8.240 -0.000 0.000 0.506 17 G N 0.737 109.473 108.800 -0.107 0.000 2.525 17 G HA2 0.464 4.424 3.960 0.000 0.000 0.287 17 G HA3 0.464 4.424 3.960 0.000 0.000 0.287 17 G C -0.559 174.336 174.900 -0.009 0.000 1.350 17 G CA -1.205 43.869 45.100 -0.043 0.000 1.039 17 G HN 0.485 8.775 8.290 -0.000 0.000 0.513 18 R N -0.208 120.291 120.500 -0.001 0.000 2.522 18 R HA 0.139 4.479 4.340 0.000 0.000 0.284 18 R C -0.215 176.088 176.300 0.005 0.000 1.032 18 R CA 0.209 56.314 56.100 0.009 0.000 1.049 18 R CB 0.244 30.549 30.300 0.008 0.000 0.956 18 R HN 0.379 8.649 8.270 -0.000 0.000 0.422 19 R N 3.142 123.647 120.500 0.008 0.000 2.295 19 R HA 0.241 4.581 4.340 0.000 0.000 0.324 19 R C -0.504 175.789 176.300 -0.013 0.000 0.968 19 R CA -0.806 55.294 56.100 0.000 0.000 0.837 19 R CB 1.090 31.395 30.300 0.008 0.000 1.133 19 R HN 0.578 8.848 8.270 -0.000 0.000 0.450 20 N N 1.126 119.815 118.700 -0.019 0.000 2.503 20 N HA 0.200 4.940 4.740 0.000 0.000 0.267 20 N C -0.239 175.199 175.510 -0.120 0.000 1.214 20 N CA -0.150 52.873 53.050 -0.045 0.000 0.959 20 N CB 1.097 39.586 38.487 0.003 0.000 1.142 20 N HN 0.628 9.008 8.380 -0.000 0.000 0.455 21 A N 1.416 124.092 122.820 -0.241 0.000 2.386 21 A HA 0.169 4.489 4.320 0.000 0.000 0.248 21 A C 1.638 178.941 177.584 -0.468 0.000 1.082 21 A CA -0.414 51.423 52.037 -0.334 0.000 0.789 21 A CB 0.087 18.864 19.000 -0.371 0.000 1.025 21 A HN 0.633 8.783 8.150 -0.000 0.000 0.490 22 I N 0.789 121.203 120.570 -0.260 0.000 2.208 22 I HA -0.165 4.005 4.170 0.000 0.000 0.245 22 I C 1.403 177.466 176.117 -0.091 0.000 1.097 22 I CA 1.947 63.166 61.300 -0.135 0.000 1.363 22 I CB -1.630 36.339 38.000 -0.052 0.000 1.051 22 I HN 0.870 9.080 8.210 -0.000 0.000 0.413 23 H N -0.297 118.774 119.070 0.002 0.000 1.452 23 H HA -0.176 4.380 4.556 0.000 0.000 0.090 23 H C 0.518 175.847 175.328 0.002 0.000 0.941 23 H CA 0.414 56.463 56.048 0.002 0.000 1.901 23 H CB -2.024 27.739 29.762 0.001 0.000 2.257 23 H HN 0.393 8.673 8.280 -0.000 0.000 0.961 24 D N 0.000 120.496 120.400 0.160 0.000 0.000 24 D HA 0.000 4.640 4.640 0.000 0.000 0.000 24 D CA 0.000 54.046 54.000 0.076 0.000 0.000 24 D CB 0.000 40.832 40.800 0.053 0.000 0.000 24 D HN 0.000 8.370 8.370 -0.000 0.000 0.000