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_E DATA FIRST_RESID 702 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 702 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 702 D C 0.000 176.300 176.300 -0.000 0.000 2.045 702 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 702 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 703 N N -0.227 118.473 118.700 -0.000 0.000 2.525 703 N HA 0.725 5.465 4.740 -0.000 0.000 0.288 703 N C -0.480 175.030 175.510 -0.000 0.000 1.242 703 N CA -0.716 52.334 53.050 -0.000 0.000 0.905 703 N CB 2.053 40.540 38.487 -0.000 0.000 1.258 703 N HN 0.141 8.521 8.380 -0.000 0.000 0.551 704 L N 0.000 121.223 121.223 -0.000 0.000 2.949 704 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 704 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 704 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 704 L HN 0.000 8.230 8.230 -0.000 0.000 0.502