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 1uk4_1_G DATA FIRST_RESID 1 DATA SEQUENCE NSTLQ 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 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 1 N C 0.000 175.510 175.510 -0.000 0.000 1.280 1 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 1 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 2 S N 1.152 116.852 115.700 -0.000 0.000 2.523 2 S HA 0.418 4.888 4.470 -0.000 0.000 0.275 2 S C 0.001 174.601 174.600 -0.000 0.000 1.281 2 S CA 0.042 58.242 58.200 -0.000 0.000 1.050 2 S CB 1.486 64.686 63.200 -0.000 0.000 0.937 2 S HN 0.288 8.598 8.310 -0.000 0.000 0.492 3 T N 3.788 118.342 114.554 -0.000 0.000 3.226 3 T HA 0.537 4.887 4.350 -0.000 0.000 0.378 3 T C 0.006 174.706 174.700 -0.000 0.000 1.380 3 T CA -0.373 61.727 62.100 -0.000 0.000 1.396 3 T CB 0.257 69.126 68.868 -0.000 0.000 1.044 3 T HN 0.788 9.028 8.240 -0.000 0.000 0.586 4 L N 1.224 122.447 121.223 -0.000 0.000 2.899 4 L HA 0.314 4.654 4.340 -0.000 0.000 0.329 4 L C 0.522 177.392 176.870 -0.000 0.000 1.061 4 L CA 0.309 55.149 54.840 -0.000 0.000 1.569 4 L CB -0.425 41.634 42.059 -0.000 0.000 2.617 4 L HN 0.449 8.679 8.230 -0.000 0.000 0.549 5 Q N 0.000 119.800 119.800 -0.000 0.000 0.000 5 Q HA 0.000 4.340 4.340 -0.000 0.000 0.000 5 Q CA 0.000 55.803 55.803 -0.000 0.000 0.000 5 Q CB 0.000 28.738 28.738 -0.000 0.000 0.000 5 Q HN 0.000 8.270 8.270 -0.000 0.000 0.000