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_I 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 0.000 177.292 177.300 -0.014 0.000 1.155 1261 P CA 0.000 63.092 63.100 -0.013 0.000 0.800 1261 P CB 0.000 31.694 31.700 -0.010 0.000 0.726 1265 T N -1.628 112.750 114.554 -0.293 0.000 2.902 1265 T HA 0.863 5.215 4.350 0.003 0.000 0.287 1265 T C -0.194 174.208 174.700 -0.497 0.000 1.048 1265 T CA -0.494 61.486 62.100 -0.200 0.000 0.941 1265 T CB 0.757 69.588 68.868 -0.063 0.000 1.432 1265 T HN 0.200 nan 8.240 nan 0.000 0.586 1266 F N 0.186 120.136 119.950 -0.000 0.000 2.650 1266 F HA 0.547 5.074 4.527 -0.000 0.000 0.320 1266 F C -1.197 174.603 175.800 -0.000 0.000 1.091 1266 F CA -1.501 56.498 58.000 -0.000 0.000 0.962 1266 F CB 0.833 39.833 39.000 -0.000 0.000 1.363 1266 F HN 0.554 nan 8.300 nan 0.000 0.482 1267 P HA 0.131 nan 4.420 nan 0.000 0.215 1267 P C -0.977 176.371 177.300 0.081 0.000 1.173 1267 P CA 0.658 63.824 63.100 0.109 0.000 0.663 1267 P CB 0.252 32.015 31.700 0.104 0.000 0.720 1268 E N -2.384 117.853 120.200 0.062 0.000 2.383 1268 E HA 0.534 4.886 4.350 0.003 0.000 0.275 1268 E C -0.994 175.624 176.600 0.031 0.000 0.918 1268 E CA -0.703 55.722 56.400 0.042 0.000 0.764 1268 E CB 1.168 30.886 29.700 0.030 0.000 1.252 1268 E HN 0.395 nan 8.360 nan 0.000 0.449 1269 A N 2.271 125.103 122.820 0.020 0.000 2.855 1269 A HA 0.461 4.783 4.320 0.003 0.000 0.246 1269 A C 0.624 178.212 177.584 0.007 0.000 1.871 1269 A CA 1.180 53.223 52.037 0.009 0.000 1.569 1269 A CB -1.714 17.290 19.000 0.005 0.000 0.836 1269 A HN 0.724 nan 8.150 nan 0.000 0.625 1270 G N 0.000 108.806 108.800 0.010 0.000 5.446 1270 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 1270 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 1270 G CA 0.000 45.105 45.100 0.008 0.000 0.502 1270 G HN 0.000 nan 8.290 nan 0.000 0.925