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 2dx2_1_A DATA FIRST_RESID 1 DATA SEQUENCE INYWLAHAKA G 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 I HA 0.000 4.205 4.170 0.058 0.000 0.288 1 I C 0.000 176.180 176.117 0.106 0.000 1.063 1 I CA 0.000 61.331 61.300 0.051 0.000 1.566 1 I CB 0.000 38.069 38.000 0.115 0.000 1.214 2 N N -0.328 118.475 118.700 0.172 0.000 2.227 2 N HA 0.084 4.908 4.740 0.140 0.000 0.196 2 N C 0.759 176.413 175.510 0.240 0.000 1.142 2 N CA -0.349 52.801 53.050 0.168 0.000 0.887 2 N CB 0.528 39.083 38.487 0.112 0.000 1.022 2 N HN 0.209 8.700 8.380 0.185 0.000 0.500 3 Y N 2.352 122.768 120.300 0.194 0.000 2.483 3 Y HA -0.263 4.358 4.550 0.117 0.000 0.291 3 Y C 0.934 176.998 175.900 0.274 0.000 1.143 3 Y CA 2.185 60.405 58.100 0.200 0.000 1.289 3 Y CB -0.354 38.240 38.460 0.222 0.000 0.983 3 Y HN -0.040 8.504 8.280 0.440 0.000 0.556 4 W N -1.437 119.839 121.300 -0.039 0.000 2.341 4 W HA -0.405 4.186 4.660 -0.115 0.000 0.283 4 W C 1.501 177.920 176.519 -0.165 0.000 1.215 4 W CA 2.771 60.060 57.345 -0.092 0.000 1.211 4 W CB -0.028 29.444 29.460 0.019 0.000 1.131 4 W HN 0.427 8.928 8.180 0.604 0.042 0.552 5 L N -1.527 119.711 121.223 0.025 0.000 2.349 5 L HA -0.367 3.965 4.340 -0.013 0.000 0.220 5 L C 0.695 177.439 176.870 -0.209 0.000 1.130 5 L CA 2.330 57.139 54.840 -0.052 0.000 0.791 5 L CB -0.638 41.418 42.059 -0.005 0.000 0.918 5 L HN -0.215 7.937 8.230 0.105 0.142 0.444 6 A N -3.577 118.988 122.820 -0.425 0.000 2.123 6 A HA -0.096 3.975 4.320 -0.415 0.000 0.214 6 A C 0.766 177.836 177.584 -0.858 0.000 1.152 6 A CA 1.751 53.402 52.037 -0.643 0.000 0.728 6 A CB 0.328 18.805 19.000 -0.872 0.000 0.814 6 A HN 0.406 8.054 8.150 -0.499 0.203 0.464 7 H N -3.422 115.356 119.070 -0.487 0.000 2.885 7 H HA 0.137 4.497 4.556 -0.327 0.000 0.254 7 H C -0.332 174.796 175.328 -0.334 0.000 1.185 7 H CA -0.620 55.159 56.048 -0.447 0.000 1.029 7 H CB 1.206 30.578 29.762 -0.650 0.000 1.743 7 H HN 0.151 7.948 8.280 -0.473 0.200 0.632 8 A N 1.065 123.790 122.820 -0.159 0.000 1.862 8 A HA -0.362 3.952 4.320 -0.010 0.000 0.217 8 A C 0.658 178.214 177.584 -0.048 0.000 1.251 8 A CA 2.252 54.253 52.037 -0.060 0.000 0.673 8 A CB -0.004 18.973 19.000 -0.037 0.000 0.843 8 A HN -0.608 7.300 8.150 -0.194 0.125 0.458 9 K N -1.062 119.307 120.400 -0.052 0.000 2.097 9 K HA -0.388 3.919 4.320 -0.021 0.000 0.214 9 K C 0.342 176.921 176.600 -0.035 0.000 1.052 9 K CA 1.692 57.958 56.287 -0.036 0.000 0.932 9 K CB -0.345 32.131 32.500 -0.041 0.000 0.716 9 K HN 0.269 8.481 8.250 -0.064 0.000 0.455 10 A N -1.247 121.543 122.820 -0.051 0.000 2.572 10 A HA -0.144 4.153 4.320 -0.038 0.000 0.256 10 A C -0.943 176.612 177.584 -0.049 0.000 1.041 10 A CA 1.112 53.117 52.037 -0.053 0.000 0.790 10 A CB -0.275 18.686 19.000 -0.065 0.000 0.947 10 A HN -0.112 7.936 8.150 -0.064 0.063 0.518 11 G N 0.000 108.782 108.800 -0.030 0.000 0.000 11 G HA2 0.000 nan 3.960 nan 0.000 0.000 11 G HA3 0.000 3.962 3.960 0.003 0.000 0.000 11 G CA 0.000 45.094 45.100 -0.009 0.000 0.000 11 G HN 0.000 8.273 8.290 -0.028 0.000 0.000