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 3g19_1_C DATA FIRST_RESID 1 DATA SEQUENCE LLL 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 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 1 L C 0.000 176.870 176.870 -0.000 0.000 1.165 1 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 1 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 2 L N 2.464 123.687 121.223 -0.000 0.000 2.417 2 L HA 0.738 5.078 4.340 -0.000 0.000 0.268 2 L C -0.025 176.845 176.870 -0.000 0.000 1.158 2 L CA 0.453 55.293 54.840 -0.000 0.000 0.819 2 L CB 1.161 43.220 42.059 -0.000 0.000 1.112 2 L HN 0.598 8.828 8.230 -0.000 0.000 0.458 3 L N 0.000 121.223 121.223 -0.000 0.000 2.949 3 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 3 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 3 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 3 L HN 0.000 8.230 8.230 -0.000 0.000 0.502