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 1wbx_1_C DATA FIRST_RESID 1 DATA SEQUENCE SQLKNNAKEI 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 Q N 3.837 123.637 119.800 -0.000 0.000 2.260 2 Q HA 0.628 4.968 4.340 -0.000 0.000 0.238 2 Q C -0.133 175.867 176.000 -0.000 0.000 0.948 2 Q CA -0.864 54.940 55.803 -0.000 0.000 0.895 2 Q CB 0.886 29.624 28.738 -0.000 0.000 1.218 2 Q HN 0.644 8.914 8.270 -0.000 0.000 0.470 3 L N 1.737 122.960 121.223 -0.000 0.000 2.499 3 L HA 0.136 4.476 4.340 -0.000 0.000 0.273 3 L C -0.952 175.918 176.870 -0.000 0.000 1.195 3 L CA 0.609 55.449 54.840 -0.000 0.000 0.882 3 L CB 0.313 42.372 42.059 -0.000 0.000 1.133 3 L HN 0.584 8.814 8.230 -0.000 0.000 0.483 4 K N 4.445 124.845 120.400 -0.000 0.000 2.276 4 K HA 0.291 4.611 4.320 -0.000 0.000 0.285 4 K C -0.312 176.288 176.600 -0.000 0.000 1.062 4 K CA -0.550 55.737 56.287 -0.000 0.000 0.918 4 K CB 0.354 32.854 32.500 -0.000 0.000 1.055 4 K HN 0.587 8.837 8.250 -0.000 0.000 0.477 5 N N 2.147 120.847 118.700 -0.000 0.000 2.453 5 N HA -0.057 4.683 4.740 -0.000 0.000 0.253 5 N C -0.062 175.448 175.510 -0.000 0.000 1.252 5 N CA -0.102 52.948 53.050 -0.000 0.000 0.917 5 N CB 0.350 38.837 38.487 -0.000 0.000 1.117 5 N HN 0.558 8.938 8.380 -0.000 0.000 0.442 6 N N 0.625 119.325 118.700 -0.000 0.000 2.353 6 N HA -0.100 4.640 4.740 -0.000 0.000 0.248 6 N C 0.740 176.250 175.510 -0.000 0.000 1.240 6 N CA 0.091 53.141 53.050 -0.000 0.000 0.862 6 N CB 0.594 39.081 38.487 -0.000 0.000 1.086 6 N HN 0.565 8.945 8.380 -0.000 0.000 0.453 7 A N 3.403 126.223 122.820 -0.000 0.000 2.093 7 A HA -0.175 4.145 4.320 -0.000 0.000 0.222 7 A C 1.008 178.592 177.584 -0.000 0.000 1.162 7 A CA 1.278 53.315 52.037 -0.000 0.000 0.655 7 A CB -0.155 18.845 19.000 -0.000 0.000 0.805 7 A HN 0.680 8.830 8.150 -0.000 0.000 0.461 8 K N 1.570 121.970 120.400 -0.000 0.000 2.316 8 K HA 0.334 4.654 4.320 -0.000 0.000 0.289 8 K C -0.328 176.272 176.600 -0.000 0.000 1.070 8 K CA -0.005 56.282 56.287 -0.000 0.000 0.928 8 K CB 0.290 32.790 32.500 -0.000 0.000 1.039 8 K HN 0.453 8.703 8.250 -0.000 0.000 0.480 9 E N 3.025 123.225 120.200 -0.000 0.000 2.342 9 E HA 0.192 4.542 4.350 -0.000 0.000 0.257 9 E C 0.622 177.222 176.600 -0.000 0.000 1.150 9 E CA -0.671 55.729 56.400 -0.000 0.000 0.926 9 E CB 0.458 30.159 29.700 -0.000 0.000 1.074 9 E HN 0.353 8.713 8.360 -0.000 0.000 0.449 10 I N 0.000 120.570 120.570 -0.000 0.000 2.984 10 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 10 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 10 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 10 I HN 0.000 8.210 8.210 -0.000 0.000 0.494