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 1n3n_1_L DATA FIRST_RESID 1 DATA SEQUENCE SALQNAASIA 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 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 1 S C 0.000 174.600 174.600 -0.000 0.000 1.055 1 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 2 A N 2.297 125.117 122.820 -0.000 0.000 2.555 2 A HA 0.469 4.789 4.320 -0.000 0.000 0.233 2 A C 0.318 177.902 177.584 -0.000 0.000 1.060 2 A CA 0.002 52.039 52.037 -0.000 0.000 0.759 2 A CB -0.181 18.819 19.000 -0.000 0.000 0.995 2 A HN 1.826 9.976 8.150 -0.000 0.000 0.506 3 L N 0.943 122.166 121.223 -0.000 0.000 2.375 3 L HA 0.402 4.742 4.340 -0.000 0.000 0.271 3 L C 0.103 176.973 176.870 -0.000 0.000 1.107 3 L CA 0.163 55.003 54.840 -0.000 0.000 0.806 3 L CB 0.998 43.057 42.059 -0.000 0.000 1.146 3 L HN 0.696 8.926 8.230 -0.000 0.000 0.447 4 Q N 3.393 123.193 119.800 -0.000 0.000 2.431 4 Q HA 0.296 4.636 4.340 -0.000 0.000 0.249 4 Q C -0.735 175.265 176.000 -0.000 0.000 1.025 4 Q CA -0.762 55.041 55.803 -0.000 0.000 0.835 4 Q CB 0.816 29.554 28.738 -0.000 0.000 1.207 4 Q HN 0.729 8.999 8.270 -0.000 0.000 0.490 5 N N 1.205 119.905 118.700 -0.000 0.000 2.239 5 N HA -0.045 4.695 4.740 -0.000 0.000 0.225 5 N C -0.213 175.297 175.510 -0.000 0.000 1.283 5 N CA 0.418 53.468 53.050 -0.000 0.000 0.868 5 N CB 0.401 38.888 38.487 -0.000 0.000 1.098 5 N HN 0.620 9.000 8.380 -0.000 0.000 0.436 6 A N 0.381 123.201 122.820 -0.000 0.000 2.386 6 A HA 0.497 4.817 4.320 -0.000 0.000 0.248 6 A C 1.321 178.905 177.584 -0.000 0.000 1.082 6 A CA 0.119 52.156 52.037 -0.000 0.000 0.789 6 A CB -0.119 18.881 19.000 -0.000 0.000 1.025 6 A HN 0.740 8.890 8.150 -0.000 0.000 0.490 7 A N 1.489 124.309 122.820 -0.000 0.000 1.948 7 A HA -0.001 4.319 4.320 -0.000 0.000 0.220 7 A C 1.416 179.000 177.584 -0.000 0.000 1.177 7 A CA 1.856 53.893 52.037 -0.000 0.000 0.636 7 A CB -0.944 18.056 19.000 -0.000 0.000 0.815 7 A HN 0.892 9.042 8.150 -0.000 0.000 0.449 8 S N 0.169 115.869 115.700 -0.000 0.000 2.528 8 S HA 0.497 4.967 4.470 -0.000 0.000 0.277 8 S C 0.156 174.757 174.600 -0.000 0.000 1.297 8 S CA -0.063 58.137 58.200 -0.000 0.000 1.052 8 S CB 0.553 63.753 63.200 -0.000 0.000 0.917 8 S HN 0.537 8.847 8.310 -0.000 0.000 0.492 9 I N -0.490 120.080 120.570 -0.000 0.000 2.982 9 I HA 0.869 5.039 4.170 -0.000 0.000 0.312 9 I C 0.485 176.602 176.117 -0.000 0.000 1.041 9 I CA -1.625 59.675 61.300 -0.000 0.000 1.053 9 I CB 1.024 39.024 38.000 -0.000 0.000 1.248 9 I HN 0.619 8.829 8.210 -0.000 0.000 0.471 10 A N 0.000 122.820 122.820 -0.000 0.000 2.254 10 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 10 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 10 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 10 A HN 0.000 8.150 8.150 -0.000 0.000 0.486