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 2b5q_1_A DATA FIRST_RESID 1 DATA SEQUENCE VccGYKLcHX c 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 V HA 0.000 3.906 4.120 -0.357 0.000 0.244 1 V C 0.000 176.015 176.094 -0.132 0.000 1.182 1 V CA 0.000 62.165 62.300 -0.225 0.000 1.235 1 V CB 0.000 31.718 31.823 -0.175 0.000 1.184 2 c N 3.347 121.876 118.600 -0.118 0.000 3.384 2 c HA 0.478 5.017 4.570 -0.052 0.000 0.125 2 c C -0.775 173.307 174.090 -0.013 0.000 2.397 2 c CA -0.222 56.069 56.329 -0.064 0.000 1.144 2 c CB 1.452 43.913 42.510 -0.082 0.000 1.896 2 c HN 0.875 8.901 8.230 -0.149 0.114 0.547 3 c N 2.320 120.938 118.600 0.029 0.000 2.295 3 c HA 0.248 4.866 4.570 0.079 0.000 0.331 3 c C 0.622 174.821 174.090 0.182 0.000 1.280 3 c CA -0.151 56.248 56.329 0.118 0.000 1.746 3 c CB -0.632 42.005 42.510 0.212 0.000 2.328 3 c HN -0.108 8.116 8.230 -0.011 0.000 0.521 4 G N 7.593 116.480 108.800 0.145 0.000 4.766 4 G HA2 -0.455 3.584 3.960 0.131 0.000 0.314 4 G HA3 -0.455 3.651 3.960 0.243 0.000 0.314 4 G C -0.975 174.038 174.900 0.187 0.000 1.427 4 G CA 1.504 46.709 45.100 0.175 0.000 1.024 4 G HN 0.298 8.646 8.290 0.098 0.000 0.754 5 Y N 3.458 123.796 120.300 0.064 0.000 3.136 5 Y HA 0.332 4.892 4.550 0.018 0.000 0.366 5 Y C -0.360 175.532 175.900 -0.012 0.000 1.255 5 Y CA -0.982 57.129 58.100 0.019 0.000 1.071 5 Y CB 1.356 39.826 38.460 0.018 0.000 1.301 5 Y HN -0.693 7.687 8.280 0.234 0.041 0.848 6 K N -0.703 119.393 120.400 -0.507 0.000 2.968 6 K HA -0.042 4.164 4.320 -0.311 -0.073 0.249 6 K C -1.721 174.776 176.600 -0.172 0.000 1.062 6 K CA 0.348 56.433 56.287 -0.337 0.000 1.215 6 K CB -1.579 30.687 32.500 -0.389 0.000 1.097 6 K HN 0.126 7.882 8.250 -0.824 0.000 0.462 7 L N -0.062 121.048 121.223 -0.189 0.000 2.319 7 L HA 0.178 4.377 4.340 -0.236 0.000 0.281 7 L C -0.684 175.977 176.870 -0.348 0.000 1.005 7 L CA -0.678 53.966 54.840 -0.326 0.000 0.828 7 L CB 2.036 43.749 42.059 -0.577 0.000 1.227 7 L HN -0.872 7.134 8.230 -0.152 0.133 0.415 8 c N 6.300 124.775 118.600 -0.208 0.000 3.089 8 c HA 0.181 4.722 4.570 -0.048 0.000 0.548 8 c C 0.443 174.511 174.090 -0.037 0.000 1.205 8 c CA -1.480 54.792 56.329 -0.095 0.000 1.398 8 c CB -3.075 39.403 42.510 -0.054 0.000 1.764 8 c HN 0.855 8.983 8.230 -0.170 0.000 0.638 11 c N 0.000 118.623 118.600 0.038 0.000 0.000 11 c HA 0.000 4.560 4.570 -0.017 0.000 0.000 11 c CA 0.000 56.335 56.329 0.011 0.000 0.000 11 c CB 0.000 42.528 42.510 0.029 0.000 0.000 11 c HN 0.000 8.261 8.230 0.052 0.000 0.000