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 2hkf_1_P DATA FIRST_RESID 1 DATA SEQUENCE LPGEEDLPG 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 4.340 4.340 -0.000 0.000 0.249 1 L C 0.000 176.870 176.870 -0.000 0.000 1.165 1 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 1 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 2 P HA 0.438 4.858 4.420 -0.000 0.000 0.233 2 P C 0.765 178.065 177.300 -0.000 0.000 1.167 2 P CA 1.345 64.445 63.100 -0.000 0.000 0.770 2 P CB -0.293 31.407 31.700 -0.000 0.000 0.837 3 G N 0.800 109.600 108.800 -0.000 0.000 2.796 3 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.571 3 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.571 3 G C -0.878 174.022 174.900 -0.000 0.000 1.370 3 G CA -0.723 44.377 45.100 -0.000 0.000 0.856 3 G HN 0.402 8.692 8.290 -0.000 0.000 0.538 4 E N 0.536 120.736 120.200 -0.000 0.000 2.414 4 E HA 0.232 4.582 4.350 -0.000 0.000 0.263 4 E C 0.817 177.417 176.600 -0.000 0.000 1.000 4 E CA 0.123 56.523 56.400 -0.000 0.000 0.914 4 E CB 0.666 30.366 29.700 -0.000 0.000 0.948 4 E HN 0.556 8.916 8.360 -0.000 0.000 0.444 5 E N 2.789 122.989 120.200 -0.000 0.000 2.606 5 E HA -0.166 4.184 4.350 -0.000 0.000 0.248 5 E C -0.560 176.040 176.600 -0.000 0.000 1.005 5 E CA -0.031 56.369 56.400 -0.000 0.000 0.946 5 E CB 0.328 30.028 29.700 -0.000 0.000 0.928 5 E HN 0.312 8.672 8.360 -0.000 0.000 0.494 6 D N 5.778 126.178 120.400 -0.000 0.000 2.845 6 D HA 0.201 4.841 4.640 -0.000 0.000 0.235 6 D C -1.022 175.278 176.300 -0.000 0.000 1.158 6 D CA 0.041 54.041 54.000 -0.000 0.000 0.990 6 D CB -0.366 40.434 40.800 -0.000 0.000 1.094 6 D HN 0.334 8.704 8.370 -0.000 0.000 0.486 7 L N 1.574 122.797 121.223 -0.000 0.000 2.424 7 L HA 0.497 4.837 4.340 -0.000 0.000 0.258 7 L C -1.962 174.908 176.870 -0.000 0.000 0.995 7 L CA -1.893 52.947 54.840 -0.000 0.000 0.821 7 L CB 2.232 44.291 42.059 -0.000 0.000 1.383 7 L HN 0.082 8.312 8.230 -0.000 0.000 0.410 8 P HA 0.132 4.552 4.420 -0.000 0.000 0.269 8 P C 0.094 177.394 177.300 -0.000 0.000 1.215 8 P CA -0.201 62.899 63.100 -0.000 0.000 0.780 8 P CB 0.470 32.170 31.700 -0.000 0.000 0.898 9 G N 0.000 108.800 108.800 -0.000 0.000 5.446 9 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 9 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 9 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 9 G HN 0.000 8.290 8.290 -0.000 0.000 0.925