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 1kts_1_C DATA FIRST_RESID 255 DATA SEQUENCE DFEEIPEEXL 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 255 D HA 0.000 nan 4.640 nan 0.000 0.175 255 D C 0.000 176.289 176.300 -0.019 0.000 2.045 255 D CA 0.000 54.029 54.000 0.049 0.000 0.868 255 D CB 0.000 40.784 40.800 -0.027 0.000 0.688 256 F N 1.488 121.438 119.950 -0.000 0.000 2.371 256 F HA 0.363 4.890 4.527 -0.000 0.000 0.329 256 F C 1.286 177.086 175.800 -0.000 0.000 1.107 256 F CA -0.575 57.425 58.000 -0.000 0.000 1.137 256 F CB 1.327 40.327 39.000 -0.000 0.000 1.214 256 F HN -0.107 nan 8.300 nan 0.000 0.536 257 E N 2.016 122.301 120.200 0.142 0.000 2.301 257 E HA 0.071 4.419 4.350 -0.004 0.000 0.275 257 E C -0.496 176.168 176.600 0.106 0.000 1.030 257 E CA -0.608 55.843 56.400 0.086 0.000 0.852 257 E CB 0.803 30.528 29.700 0.042 0.000 1.060 257 E HN 0.638 nan 8.360 nan 0.000 0.401 258 E N 4.087 124.328 120.200 0.069 0.000 2.452 258 E HA 0.038 4.386 4.350 -0.004 0.000 0.261 258 E C -0.084 176.545 176.600 0.048 0.000 0.987 258 E CA -0.140 56.292 56.400 0.054 0.000 0.926 258 E CB 0.432 30.154 29.700 0.035 0.000 0.934 258 E HN 0.455 nan 8.360 nan 0.000 0.452 259 I N 1.191 121.786 120.570 0.042 0.000 2.793 259 I HA 0.532 4.700 4.170 -0.004 0.000 0.313 259 I C -2.234 173.896 176.117 0.021 0.000 0.998 259 I CA -2.928 58.392 61.300 0.034 0.000 1.140 259 I CB 1.013 39.033 38.000 0.033 0.000 1.327 259 I HN 0.333 nan 8.210 nan 0.000 0.491 260 P HA 0.086 nan 4.420 nan 0.000 0.262 260 P C -0.030 177.275 177.300 0.008 0.000 1.199 260 P CA 0.165 63.272 63.100 0.012 0.000 0.763 260 P CB 0.479 32.186 31.700 0.011 0.000 0.790 261 E N 1.668 121.872 120.200 0.007 0.000 2.284 261 E HA -0.230 4.118 4.350 -0.004 0.000 0.200 261 E C 0.865 177.467 176.600 0.002 0.000 1.008 261 E CA 0.858 57.260 56.400 0.004 0.000 0.829 261 E CB -0.040 29.662 29.700 0.004 0.000 0.744 261 E HN 0.688 nan 8.360 nan 0.000 0.491 264 L N 0.000 121.221 121.223 -0.004 0.000 2.949 264 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 264 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 264 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 264 L HN 0.000 nan 8.230 nan 0.000 0.502