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 1r1s_1_D DATA FIRST_RESID 556 DATA SEQUENCE PDXENL 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 556 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 556 P C 0.000 177.300 177.300 -0.000 0.000 1.155 556 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 556 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 560 N N 1.374 120.074 118.700 -0.000 0.000 2.336 560 N HA 0.128 4.868 4.740 -0.000 0.000 0.189 560 N C 0.461 175.971 175.510 -0.000 0.000 1.113 560 N CA 0.233 53.282 53.050 -0.000 0.000 0.858 560 N CB 0.771 39.258 38.487 -0.000 0.000 0.970 560 N HN 0.060 8.440 8.380 -0.000 0.000 0.471 561 L N 0.000 121.223 121.223 -0.000 0.000 2.949 561 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 561 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 561 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 561 L HN 0.000 8.230 8.230 -0.000 0.000 0.502