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_O DATA FIRST_RESID 1261 DATA SEQUENCE PQXPTFP 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 0.000 177.300 177.300 -0.000 0.000 1.155 1261 P CA 0.000 63.100 63.100 0.000 0.000 0.800 1261 P CB 0.000 31.701 31.700 0.001 0.000 0.726 1265 T N -1.837 112.616 114.554 -0.169 0.000 2.945 1265 T HA 0.797 5.148 4.350 0.000 0.000 0.286 1265 T C -0.651 173.906 174.700 -0.238 0.000 1.025 1265 T CA -0.572 61.499 62.100 -0.048 0.000 1.039 1265 T CB 1.240 70.100 68.868 -0.014 0.000 1.068 1265 T HN 0.152 nan 8.240 nan 0.000 0.497 1266 F N 2.551 122.501 119.950 -0.000 0.000 2.564 1266 F HA 0.438 4.965 4.527 -0.000 0.000 0.368 1266 F C -1.511 174.289 175.800 -0.000 0.000 1.127 1266 F CA -1.493 56.507 58.000 -0.000 0.000 1.170 1266 F CB 0.361 39.361 39.000 -0.000 0.000 1.397 1266 F HN 0.603 nan 8.300 nan 0.000 0.493 1267 P HA 0.000 nan 4.420 nan 0.000 0.216 1267 P CA 0.000 63.137 63.100 0.062 0.000 0.800 1267 P CB 0.000 31.711 31.700 0.019 0.000 0.726