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 3nin_1_D DATA FIRST_RESID 1 DATA SEQUENCE RLGE 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 0.157 121.380 121.223 -0.000 0.000 2.346 2 L HA 0.880 5.220 4.340 -0.000 0.000 0.276 2 L C 0.205 177.075 176.870 -0.000 0.000 1.006 2 L CA 0.209 55.049 54.840 -0.000 0.000 0.817 2 L CB 1.947 44.006 42.059 -0.000 0.000 1.272 2 L HN 0.867 9.097 8.230 -0.000 0.000 0.421 3 G N 1.913 110.713 108.800 -0.000 0.000 2.772 3 G HA2 0.463 4.423 3.960 -0.000 0.000 0.284 3 G HA3 0.463 4.423 3.960 -0.000 0.000 0.284 3 G C -1.000 173.900 174.900 -0.000 0.000 1.217 3 G CA 0.148 45.248 45.100 -0.000 0.000 0.831 3 G HN 0.734 9.024 8.290 -0.000 0.000 0.523 4 E N 0.000 120.200 120.200 -0.000 0.000 2.725 4 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 4 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 4 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 4 E HN 0.000 8.360 8.360 -0.000 0.000 0.440