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 3coj_1_H DATA FIRST_RESID 1261 DATA SEQUENCE PQXPTFPEAG 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 1261 P HA 0.000 nan 4.420 nan 0.000 0.216 1261 P C 0.000 177.290 177.300 -0.017 0.000 1.155 1261 P CA 0.000 63.090 63.100 -0.016 0.000 0.800 1261 P CB 0.000 31.688 31.700 -0.020 0.000 0.726 1265 T N -1.979 112.333 114.554 -0.403 0.000 2.919 1265 T HA 0.875 5.225 4.350 0.000 0.000 0.282 1265 T C -0.734 173.584 174.700 -0.638 0.000 1.020 1265 T CA -0.741 61.166 62.100 -0.321 0.000 0.994 1265 T CB 1.161 69.952 68.868 -0.129 0.000 1.180 1265 T HN 0.167 nan 8.240 nan 0.000 0.566 1266 F N 1.043 120.993 119.950 -0.000 0.000 2.745 1266 F HA 0.451 4.978 4.527 -0.000 0.000 0.343 1266 F C -1.689 174.111 175.800 -0.000 0.000 1.196 1266 F CA -1.405 56.594 58.000 -0.000 0.000 1.021 1266 F CB 0.936 39.936 39.000 -0.000 0.000 1.297 1266 F HN 0.543 nan 8.300 nan 0.000 0.486 1267 P HA 0.075 nan 4.420 nan 0.000 0.211 1267 P C -0.249 177.097 177.300 0.076 0.000 1.158 1267 P CA 0.236 63.381 63.100 0.075 0.000 0.704 1267 P CB 0.343 32.068 31.700 0.041 0.000 0.618 1268 E N -0.907 119.328 120.200 0.057 0.000 2.227 1268 E HA 0.502 4.852 4.350 0.000 0.000 0.268 1268 E C -0.029 176.593 176.600 0.036 0.000 0.990 1268 E CA -0.530 55.894 56.400 0.041 0.000 0.856 1268 E CB 1.898 31.614 29.700 0.028 0.000 1.159 1268 E HN 0.290 nan 8.360 nan 0.000 0.401 1269 A N 1.288 124.123 122.820 0.025 0.000 2.662 1269 A HA 0.678 4.999 4.320 0.000 0.000 0.234 1269 A C 0.544 178.136 177.584 0.013 0.000 1.851 1269 A CA 0.702 52.749 52.037 0.017 0.000 0.877 1269 A CB -0.241 18.765 19.000 0.011 0.000 1.697 1269 A HN 0.596 nan 8.150 nan 0.000 0.700 1270 G N 0.000 108.804 108.800 0.007 0.000 5.446 1270 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 1270 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1270 G CA 0.000 45.103 45.100 0.005 0.000 0.502 1270 G HN 0.000 nan 8.290 nan 0.000 0.925