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 1ca9_1_G DATA FIRST_RESID 422 DATA SEQUENCE PFSKEEC 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 422 P HA 0.000 nan 4.420 nan 0.000 0.216 422 P C 0.000 177.277 177.300 -0.038 0.000 1.155 422 P CA 0.000 63.052 63.100 -0.080 0.000 0.800 422 P CB 0.000 31.708 31.700 0.013 0.000 0.726 423 F N -0.661 119.289 119.950 -0.000 0.000 2.746 423 F HA 0.443 4.970 4.527 -0.000 0.000 0.311 423 F C -0.390 175.410 175.800 -0.000 0.000 1.135 423 F CA -1.062 56.938 58.000 -0.000 0.000 0.954 423 F CB 1.157 40.157 39.000 -0.000 0.000 1.276 423 F HN 0.324 nan 8.300 nan 0.000 0.440 424 S N 1.724 117.511 115.700 0.145 0.000 2.632 424 S HA 0.750 5.221 4.470 0.001 0.000 0.271 424 S C -0.800 173.814 174.600 0.022 0.000 1.260 424 S CA -0.740 57.490 58.200 0.050 0.000 1.010 424 S CB 2.040 65.238 63.200 -0.002 0.000 0.965 424 S HN 0.513 nan 8.310 nan 0.000 0.534 425 K N 1.172 121.583 120.400 0.018 0.000 2.397 425 K HA 0.305 4.626 4.320 0.001 0.000 0.253 425 K C -0.495 176.104 176.600 -0.002 0.000 0.932 425 K CA -0.522 55.770 56.287 0.009 0.000 0.795 425 K CB 1.985 34.498 32.500 0.021 0.000 1.159 425 K HN 0.730 nan 8.250 nan 0.000 0.424 426 E N 2.021 122.215 120.200 -0.010 0.000 2.425 426 E HA -0.052 4.298 4.350 0.001 0.000 0.258 426 E C -0.061 176.536 176.600 -0.004 0.000 1.151 426 E CA -0.012 56.381 56.400 -0.011 0.000 0.958 426 E CB 0.545 30.235 29.700 -0.015 0.000 0.968 426 E HN 0.519 nan 8.360 nan 0.000 0.451 427 E N 0.344 120.541 120.200 -0.005 0.000 2.349 427 E HA 0.291 4.641 4.350 0.001 0.000 0.265 427 E C -0.275 176.323 176.600 -0.002 0.000 1.064 427 E CA -0.840 55.559 56.400 -0.002 0.000 0.886 427 E CB 0.861 30.560 29.700 -0.002 0.000 1.036 427 E HN 0.581 nan 8.360 nan 0.000 0.413 428 C N 0.000 119.300 119.300 -0.001 0.000 2.653 428 C HA 0.000 4.460 4.460 0.001 0.000 0.325 428 C CA 0.000 59.017 59.018 -0.001 0.000 1.963 428 C CB 0.000 27.740 27.740 0.000 0.000 2.134 428 C HN 0.000 nan 8.230 nan 0.000 0.568