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 3d0v_1_C DATA FIRST_RESID 1 DATA SEQUENCE LLELDKWAS 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.865 176.870 -0.008 0.000 1.165 1 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 1 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 2 L N 3.224 124.443 121.223 -0.007 0.000 2.360 2 L HA 0.412 4.752 4.340 0.000 0.000 0.276 2 L C 0.801 177.664 176.870 -0.011 0.000 1.121 2 L CA 0.609 55.444 54.840 -0.008 0.000 0.845 2 L CB 0.681 42.737 42.059 -0.005 0.000 1.143 2 L HN 0.325 nan 8.230 nan 0.000 0.452 3 E N 3.472 123.663 120.200 -0.016 0.000 2.338 3 E HA 0.214 4.564 4.350 0.000 0.000 0.272 3 E C -0.739 175.846 176.600 -0.025 0.000 1.029 3 E CA -0.546 55.841 56.400 -0.023 0.000 0.872 3 E CB 0.688 30.371 29.700 -0.029 0.000 1.015 3 E HN 0.484 nan 8.360 nan 0.000 0.417 4 L N 3.432 124.638 121.223 -0.028 0.000 2.417 4 L HA 0.117 4.457 4.340 0.000 0.000 0.268 4 L C 0.557 177.398 176.870 -0.049 0.000 1.158 4 L CA -0.323 54.501 54.840 -0.028 0.000 0.819 4 L CB 0.635 42.681 42.059 -0.022 0.000 1.112 4 L HN 0.699 nan 8.230 nan 0.000 0.458 5 D N 1.119 121.496 120.400 -0.039 0.000 2.378 5 D HA -0.072 4.568 4.640 0.000 0.000 0.238 5 D C 1.082 177.287 176.300 -0.159 0.000 1.180 5 D CA 0.158 54.117 54.000 -0.067 0.000 0.895 5 D CB 0.816 41.616 40.800 0.000 0.000 1.192 5 D HN 0.428 nan 8.370 nan 0.000 0.438 6 K N 1.385 121.587 120.400 -0.330 0.000 2.113 6 K HA -0.166 4.154 4.320 0.000 0.000 0.208 6 K C 1.083 177.261 176.600 -0.703 0.000 1.047 6 K CA 1.425 57.320 56.287 -0.654 0.000 0.928 6 K CB -0.104 31.757 32.500 -1.064 0.000 0.716 6 K HN 0.641 nan 8.250 nan 0.000 0.446 7 W N 0.601 121.901 121.300 -0.000 0.000 3.278 7 W HA 0.347 5.007 4.660 -0.000 0.000 0.308 7 W C 0.405 176.924 176.519 -0.000 0.000 1.253 7 W CA -0.751 56.594 57.345 -0.000 0.000 1.759 7 W CB 0.233 29.693 29.460 -0.000 0.000 1.093 7 W HN -0.001 nan 8.180 nan 0.000 0.648 8 A N 1.097 123.991 122.820 0.123 0.000 2.407 8 A HA 0.609 4.929 4.320 0.000 0.000 0.248 8 A C 0.674 178.297 177.584 0.066 0.000 1.082 8 A CA 0.641 52.729 52.037 0.084 0.000 0.785 8 A CB 0.263 19.287 19.000 0.039 0.000 1.020 8 A HN 0.179 nan 8.150 nan 0.000 0.489 9 S N 0.000 115.735 115.700 0.059 0.000 2.498 9 S HA 0.000 4.470 4.470 0.000 0.000 0.327 9 S CA 0.000 58.226 58.200 0.043 0.000 1.107 9 S CB 0.000 63.219 63.200 0.031 0.000 0.593 9 S HN 0.000 nan 8.310 nan 0.000 0.517