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 1afq_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGVPAIQPVL 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 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 1 C C 0.000 174.990 174.990 -0.000 0.000 1.270 1 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 1 C CB 0.000 27.740 27.740 -0.000 0.000 2.134 2 G N -0.122 108.678 108.800 -0.000 0.000 2.187 2 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.261 2 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.261 2 G C -0.188 174.712 174.900 -0.000 0.000 1.000 2 G CA 0.576 45.676 45.100 -0.000 0.000 0.718 2 G HN 1.983 10.273 8.290 -0.000 0.000 0.519 3 V N 1.340 121.254 119.914 -0.000 0.000 2.327 3 V HA 0.355 4.475 4.120 -0.000 0.000 0.272 3 V C -1.458 174.636 176.094 -0.000 0.000 1.019 3 V CA -1.529 60.771 62.300 -0.000 0.000 0.814 3 V CB 1.313 33.136 31.823 -0.000 0.000 1.040 3 V HN 0.236 8.426 8.190 -0.000 0.000 0.440 4 P HA 0.280 4.700 4.420 -0.000 0.000 0.266 4 P C 0.904 178.204 177.300 -0.000 0.000 1.195 4 P CA -0.096 63.004 63.100 -0.000 0.000 0.768 4 P CB 1.129 32.829 31.700 -0.000 0.000 0.838 5 A N 2.920 125.740 122.820 -0.000 0.000 1.968 5 A HA 0.028 4.348 4.320 -0.000 0.000 0.217 5 A C 0.949 178.533 177.584 -0.000 0.000 1.169 5 A CA 0.778 52.815 52.037 -0.000 0.000 0.638 5 A CB -0.492 18.508 19.000 -0.000 0.000 0.812 5 A HN 0.571 8.721 8.150 -0.000 0.000 0.446 6 I N 1.017 121.587 120.570 -0.000 0.000 2.328 6 I HA 0.125 4.295 4.170 -0.000 0.000 0.287 6 I C -0.316 175.801 176.117 -0.000 0.000 1.012 6 I CA -0.323 60.977 61.300 -0.000 0.000 1.195 6 I CB 1.339 39.339 38.000 -0.000 0.000 1.350 6 I HN 0.270 8.480 8.210 -0.000 0.000 0.464 7 Q N 7.558 127.358 119.800 -0.000 0.000 2.289 7 Q HA 0.174 4.514 4.340 -0.000 0.000 0.273 7 Q C -1.947 174.053 176.000 -0.000 0.000 1.029 7 Q CA -1.448 54.355 55.803 -0.000 0.000 0.896 7 Q CB 0.475 29.213 28.738 -0.000 0.000 1.182 7 Q HN 0.385 8.655 8.270 -0.000 0.000 0.385 8 P HA 0.099 4.519 4.420 -0.000 0.000 0.275 8 P C -0.989 176.311 177.300 -0.000 0.000 1.228 8 P CA -0.183 62.917 63.100 -0.000 0.000 0.786 8 P CB 0.865 32.565 31.700 -0.000 0.000 0.927 9 V N 3.902 123.816 119.914 -0.000 0.000 2.378 9 V HA 0.294 4.414 4.120 -0.000 0.000 0.288 9 V C 0.582 176.676 176.094 -0.000 0.000 1.016 9 V CA -0.430 61.870 62.300 -0.000 0.000 0.840 9 V CB 1.067 32.890 31.823 -0.000 0.000 0.994 9 V HN 0.444 8.634 8.190 -0.000 0.000 0.431 10 L N 0.000 121.223 121.223 -0.000 0.000 2.949 10 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 10 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 10 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 10 L HN 0.000 8.230 8.230 -0.000 0.000 0.502