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 2qlf_1_F DATA FIRST_RESID 802 DATA SEQUENCE DNL 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 802 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 802 D C 0.000 176.300 176.300 -0.000 0.000 2.045 802 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 802 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 803 N N -0.326 118.374 118.700 -0.000 0.000 2.741 803 N HA 0.745 5.485 4.740 -0.000 0.000 0.310 803 N C -0.413 175.097 175.510 -0.000 0.000 1.295 803 N CA -0.761 52.289 53.050 -0.000 0.000 0.893 803 N CB 1.848 40.335 38.487 -0.000 0.000 1.247 803 N HN 0.142 8.522 8.380 -0.000 0.000 0.596 804 L N 0.000 121.223 121.223 -0.000 0.000 2.949 804 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 804 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 804 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 804 L HN 0.000 8.230 8.230 -0.000 0.000 0.502