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_M 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 0.000 177.288 177.300 -0.020 0.000 1.155 1261 P CA 0.000 63.088 63.100 -0.020 0.000 0.800 1261 P CB 0.000 31.684 31.700 -0.026 0.000 0.726 1265 T N 0.893 115.217 114.554 -0.384 0.000 2.907 1265 T HA 0.729 5.079 4.350 0.000 0.000 0.284 1265 T C -0.999 173.407 174.700 -0.490 0.000 1.004 1265 T CA -0.334 61.602 62.100 -0.273 0.000 1.063 1265 T CB 0.289 69.083 68.868 -0.123 0.000 0.992 1265 T HN 0.199 nan 8.240 nan 0.000 0.483 1266 F N 5.359 125.309 119.950 -0.000 0.000 2.443 1266 F HA 0.378 4.905 4.527 -0.000 0.000 0.369 1266 F C -1.027 174.773 175.800 -0.000 0.000 1.090 1266 F CA -1.461 56.539 58.000 -0.000 0.000 1.129 1266 F CB 0.706 39.706 39.000 -0.000 0.000 1.367 1266 F HN 0.568 nan 8.300 nan 0.000 0.465 1267 P HA 0.000 nan 4.420 nan 0.000 0.216 1267 P CA 0.000 63.144 63.100 0.074 0.000 0.800 1267 P CB 0.000 31.718 31.700 0.030 0.000 0.726