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 2wma_1_E DATA FIRST_RESID 30 DATA SEQUENCE RKLFN 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 30 R HA 0.000 nan 4.340 nan 0.000 0.208 30 R C 0.000 176.263 176.300 -0.062 0.000 0.893 30 R CA 0.000 56.071 56.100 -0.048 0.000 0.921 30 R CB 0.000 30.265 30.300 -0.059 0.000 0.687 31 K N 0.930 121.294 120.400 -0.061 0.000 2.202 31 K HA 0.234 4.554 4.320 -0.000 0.000 0.264 31 K C -0.008 176.504 176.600 -0.147 0.000 1.010 31 K CA -0.329 55.919 56.287 -0.067 0.000 0.940 31 K CB 0.729 33.208 32.500 -0.036 0.000 0.983 31 K HN 0.630 nan 8.250 nan 0.000 0.475 32 L N 2.245 123.334 121.223 -0.224 0.000 2.362 32 L HA 0.094 4.434 4.340 -0.000 0.000 0.204 32 L C 0.932 177.282 176.870 -0.867 0.000 1.060 32 L CA 0.341 54.826 54.840 -0.591 0.000 0.827 32 L CB 0.103 41.687 42.059 -0.792 0.000 1.027 32 L HN 0.683 nan 8.230 nan 0.000 0.474 33 F N -1.679 118.271 119.950 -0.000 0.000 2.199 33 F HA 0.203 4.730 4.527 -0.000 0.000 0.244 33 F C 1.126 176.926 175.800 -0.000 0.000 1.027 33 F CA -0.636 57.364 58.000 -0.000 0.000 1.207 33 F CB -0.447 38.553 39.000 -0.000 0.000 1.500 33 F HN -0.130 nan 8.300 nan 0.000 0.622 34 N N 0.000 118.831 118.700 0.218 0.000 0.000 34 N HA 0.000 4.740 4.740 -0.000 0.000 0.000 34 N CA 0.000 53.116 53.050 0.109 0.000 0.000 34 N CB 0.000 38.540 38.487 0.089 0.000 0.000 34 N HN 0.000 nan 8.380 nan 0.000 0.000