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 3fpo_1_A DATA FIRST_RESID 1 DATA SEQUENCE HSSNNF 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.328 175.328 0.000 0.000 0.993 1 H CA 0.000 56.049 56.048 0.001 0.000 1.023 1 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 2 S N 0.275 116.057 115.700 0.137 0.000 2.547 2 S HA 0.737 5.201 4.470 -0.011 0.000 0.281 2 S C -0.474 174.154 174.600 0.048 0.000 1.118 2 S CA -0.706 57.536 58.200 0.069 0.000 0.947 2 S CB 2.376 65.606 63.200 0.051 0.000 1.053 2 S HN 0.755 nan 8.310 nan 0.000 0.482 3 S N 1.841 117.553 115.700 0.021 0.000 2.513 3 S HA 0.708 5.171 4.470 -0.011 0.000 0.299 3 S C -1.280 173.299 174.600 -0.034 0.000 1.087 3 S CA -0.886 57.314 58.200 -0.001 0.000 1.012 3 S CB 1.029 64.221 63.200 -0.013 0.000 1.044 3 S HN 0.744 nan 8.310 nan 0.000 0.485 4 N N 2.698 121.374 118.700 -0.040 0.000 2.430 4 N HA 0.367 5.101 4.740 -0.011 0.000 0.290 4 N C -1.743 173.648 175.510 -0.198 0.000 1.063 4 N CA -0.593 52.376 53.050 -0.136 0.000 0.883 4 N CB 1.831 40.349 38.487 0.052 0.000 1.465 4 N HN 0.643 nan 8.380 nan 0.000 0.493 5 N N 2.437 120.878 118.700 -0.432 0.000 2.448 5 N HA 0.451 5.185 4.740 -0.011 0.000 0.279 5 N C -1.040 174.187 175.510 -0.471 0.000 1.025 5 N CA -0.174 52.706 53.050 -0.284 0.000 0.898 5 N CB 1.506 39.899 38.487 -0.157 0.000 1.303 5 N HN 0.309 nan 8.380 nan 0.000 0.495 6 F N 0.000 119.951 119.950 0.002 0.000 2.286 6 F HA 0.000 4.532 4.527 0.008 0.000 0.279 6 F CA 0.000 58.001 58.000 0.001 0.000 1.383 6 F CB 0.000 39.001 39.000 0.002 0.000 1.145 6 F HN 0.000 nan 8.300 nan 0.000 0.574