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 2iq6_1_B DATA FIRST_RESID 294 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 294 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 294 L C 0.000 176.870 176.870 -0.000 0.000 1.165 294 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 294 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 295 L N -0.126 121.097 121.223 -0.000 0.000 2.500 295 L HA -0.346 3.994 4.340 -0.000 0.000 0.237 295 L C 1.403 178.273 176.870 -0.000 0.000 1.254 295 L CA 2.007 56.847 54.840 -0.000 0.000 0.793 295 L CB -2.040 40.019 42.059 -0.000 0.000 1.065 295 L HN 0.726 8.956 8.230 -0.000 0.000 0.408 296 L N 0.000 121.223 121.223 -0.000 0.000 2.949 296 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 296 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 296 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 296 L HN 0.000 8.230 8.230 -0.000 0.000 0.502