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_H 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 0.498 116.198 115.700 -0.000 0.000 2.931 2 S HA -0.041 4.429 4.470 -0.000 0.000 0.342 2 S C 0.395 174.995 174.600 -0.000 0.000 1.220 2 S CA 0.125 58.325 58.200 -0.000 0.000 1.045 2 S CB 0.256 63.456 63.200 -0.000 0.000 0.758 2 S HN 0.357 8.667 8.310 -0.000 0.000 0.508 3 T N 4.236 118.790 114.554 -0.000 0.000 2.859 3 T HA 0.640 4.990 4.350 -0.000 0.000 0.281 3 T C 0.237 174.937 174.700 -0.000 0.000 1.005 3 T CA -0.669 61.431 62.100 -0.000 0.000 1.025 3 T CB 0.857 69.725 68.868 -0.000 0.000 0.977 3 T HN 0.518 8.758 8.240 -0.000 0.000 0.458 4 L N 1.250 122.473 121.223 -0.000 0.000 2.464 4 L HA 0.600 4.940 4.340 -0.000 0.000 0.264 4 L C 0.379 177.249 176.870 -0.000 0.000 1.062 4 L CA -1.063 53.777 54.840 -0.000 0.000 0.935 4 L CB 0.367 42.425 42.059 -0.000 0.000 1.603 4 L HN 0.733 8.963 8.230 -0.000 0.000 0.528 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