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 2uue_1_F DATA FIRST_RESID 1 DATA SEQUENCE RLI 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 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 1 R C 0.000 176.300 176.300 -0.000 0.000 0.893 1 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 1 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 2 L N 6.560 127.783 121.223 -0.000 0.000 2.313 2 L HA 0.405 4.745 4.340 -0.000 0.000 0.282 2 L C 0.518 177.388 176.870 -0.000 0.000 1.092 2 L CA -0.428 54.412 54.840 -0.000 0.000 0.831 2 L CB 0.519 42.578 42.059 -0.000 0.000 1.159 2 L HN 0.502 8.732 8.230 -0.000 0.000 0.442 3 I N 0.000 120.570 120.570 -0.000 0.000 2.984 3 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 3 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 3 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 3 I HN 0.000 8.210 8.210 -0.000 0.000 0.494