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 1dky_1_D DATA FIRST_RESID 2 DATA SEQUENCE RLLL 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 2 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 2 R C 0.000 176.300 176.300 -0.000 0.000 0.893 2 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 2 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 3 L N 2.828 124.051 121.223 -0.000 0.000 2.334 3 L HA 0.745 5.085 4.340 -0.000 0.000 0.277 3 L C 0.170 177.040 176.870 -0.000 0.000 1.075 3 L CA -1.081 53.759 54.840 -0.000 0.000 0.804 3 L CB 1.597 43.656 42.059 -0.000 0.000 1.174 3 L HN 0.581 8.811 8.230 -0.000 0.000 0.438 4 L N 3.577 124.800 121.223 -0.000 0.000 2.317 4 L HA 0.573 4.913 4.340 -0.000 0.000 0.281 4 L C -0.164 176.706 176.870 -0.000 0.000 1.024 4 L CA -0.479 54.361 54.840 -0.000 0.000 0.810 4 L CB 1.620 43.679 42.059 -0.000 0.000 1.240 4 L HN 0.468 8.698 8.230 -0.000 0.000 0.427 5 L N 0.000 121.223 121.223 -0.000 0.000 2.949 5 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 5 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 5 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 5 L HN 0.000 8.230 8.230 -0.000 0.000 0.502