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 2ple_1_B DATA FIRST_RESID 1 DATA SEQUENCE DNDXIIPLPD PK 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 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 1 D C 0.000 176.300 176.300 -0.000 0.000 2.045 1 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 1 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 2 N N 1.603 120.303 118.700 -0.000 0.000 2.966 2 N HA 0.168 4.909 4.740 -0.000 0.000 0.314 2 N C -1.172 174.338 175.510 -0.000 0.000 1.397 2 N CA -0.319 52.730 53.050 -0.000 0.000 0.776 2 N CB 1.602 40.089 38.487 -0.000 0.000 1.576 2 N HN -0.154 8.226 8.380 -0.000 0.000 0.592 6 I N 2.560 123.130 120.570 -0.000 0.000 2.412 6 I HA 0.301 4.471 4.170 -0.000 0.000 0.296 6 I C -1.792 174.325 176.117 -0.000 0.000 0.987 6 I CA -1.676 59.624 61.300 -0.000 0.000 1.180 6 I CB 0.971 38.971 38.000 -0.000 0.000 1.340 6 I HN 0.116 8.326 8.210 -0.000 0.000 0.455 7 P HA 0.186 4.606 4.420 -0.000 0.000 0.237 7 P C -1.791 175.509 177.300 -0.000 0.000 1.788 7 P CA -0.057 63.043 63.100 -0.000 0.000 1.061 7 P CB -0.935 30.765 31.700 -0.000 0.000 1.967 8 L N 4.038 125.261 121.223 -0.000 0.000 2.333 8 L HA 0.408 4.748 4.340 -0.000 0.000 0.280 8 L C -1.343 175.527 176.870 -0.000 0.000 1.004 8 L CA -2.815 52.025 54.840 -0.000 0.000 0.820 8 L CB 2.538 44.597 42.059 -0.000 0.000 1.247 8 L HN -0.424 7.767 8.230 -0.000 0.040 0.416 9 P HA 0.247 4.667 4.420 -0.000 0.000 0.226 9 P C -1.069 176.231 177.300 -0.000 0.000 1.783 9 P CA -0.755 62.345 63.100 -0.000 0.000 0.980 9 P CB -1.055 30.645 31.700 -0.000 0.000 1.967 10 D N 0.407 120.807 120.400 -0.000 0.000 3.058 10 D HA 0.040 4.680 4.640 -0.000 0.000 0.275 10 D C -2.216 174.084 176.300 -0.000 0.000 1.089 10 D CA 0.090 54.090 54.000 -0.000 0.000 0.722 10 D CB 1.682 42.482 40.800 -0.000 0.000 1.454 10 D HN -0.509 7.805 8.370 -0.000 0.056 0.453 11 P HA 0.227 4.647 4.420 -0.000 0.000 0.225 11 P C -1.511 175.789 177.300 -0.000 0.000 1.813 11 P CA 0.011 63.111 63.100 -0.000 0.000 1.013 11 P CB -1.688 30.012 31.700 -0.000 0.000 1.961 12 K N 0.000 120.400 120.400 -0.000 0.000 2.780 12 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 12 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 12 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 12 K HN 0.000 8.206 8.250 -0.000 0.044 0.543