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 1pfb_1_B DATA FIRST_RESID 20 DATA SEQUENCE LATKAARXSA P 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 20 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 20 L C 0.000 176.870 176.870 -0.000 0.000 1.165 20 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 20 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 21 A N 1.983 124.803 122.820 -0.000 0.000 2.030 21 A HA 0.218 4.538 4.320 -0.000 0.000 0.215 21 A C 0.920 178.504 177.584 -0.000 0.000 1.164 21 A CA 1.021 53.058 52.037 -0.000 0.000 0.697 21 A CB -0.450 18.550 19.000 -0.000 0.000 0.827 21 A HN 0.839 8.989 8.150 -0.000 0.000 0.457 22 T N -0.183 114.371 114.554 -0.000 0.000 2.902 22 T HA 0.380 4.730 4.350 -0.000 0.000 0.301 22 T C -0.341 174.359 174.700 -0.000 0.000 1.012 22 T CA -0.086 62.014 62.100 -0.000 0.000 1.151 22 T CB 0.404 69.272 68.868 -0.000 0.000 0.946 22 T HN 0.284 8.524 8.240 -0.000 0.000 0.542 23 K N 2.201 122.601 120.400 -0.000 0.000 2.394 23 K HA 0.604 4.924 4.320 -0.000 0.000 0.260 23 K C -0.143 176.457 176.600 -0.000 0.000 0.967 23 K CA -0.732 55.555 56.287 -0.000 0.000 0.855 23 K CB 1.899 34.399 32.500 -0.000 0.000 1.101 23 K HN 0.841 9.091 8.250 -0.000 0.000 0.433 24 A N 2.269 125.089 122.820 -0.000 0.000 2.371 24 A HA 0.752 5.072 4.320 -0.000 0.000 0.257 24 A C -0.486 177.098 177.584 -0.000 0.000 1.089 24 A CA -0.259 51.778 52.037 -0.000 0.000 0.794 24 A CB 0.647 19.647 19.000 -0.000 0.000 1.029 24 A HN 0.754 8.904 8.150 -0.000 0.000 0.488 25 A N 1.791 124.611 122.820 -0.000 0.000 2.574 25 A HA 0.679 4.999 4.320 -0.000 0.000 0.297 25 A C -0.151 177.433 177.584 -0.000 0.000 1.062 25 A CA -0.637 51.400 52.037 -0.000 0.000 0.686 25 A CB 1.011 20.011 19.000 -0.000 0.000 1.285 25 A HN 0.987 9.137 8.150 -0.000 0.000 0.403 29 A N 3.610 126.430 122.820 -0.000 0.000 2.531 29 A HA 0.526 4.846 4.320 -0.000 0.000 0.236 29 A C -1.395 176.189 177.584 -0.000 0.000 1.062 29 A CA -0.250 51.787 52.037 -0.000 0.000 0.760 29 A CB -0.982 18.018 19.000 -0.000 0.000 0.995 29 A HN 0.591 8.741 8.150 -0.000 0.000 0.501 30 P HA 0.000 4.420 4.420 -0.000 0.000 0.000 30 P CA 0.000 63.100 63.100 -0.000 0.000 0.000 30 P CB 0.000 31.700 31.700 -0.000 0.000 0.000