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 1vwc_1_P DATA FIRST_RESID 1 DATA SEQUENCE cHPQFc 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.143 174.090 0.088 0.000 1.270 1 c CA 0.000 56.377 56.329 0.079 0.000 1.963 1 c CB 0.000 42.536 42.510 0.043 0.000 2.134 2 H N 3.719 122.830 119.070 0.067 0.000 2.683 2 H HA 0.148 nan 4.556 nan 0.000 0.339 2 H C -0.898 174.458 175.328 0.047 0.000 1.081 2 H CA 0.126 56.207 56.048 0.056 0.000 1.432 2 H CB 1.534 31.339 29.762 0.071 0.000 1.462 2 H HN -0.005 8.423 8.280 0.246 0.000 0.557 3 P HA -0.392 nan 4.420 nan 0.000 0.232 3 P C 0.189 177.325 177.300 -0.274 0.000 1.150 3 P CA 2.467 65.246 63.100 -0.534 0.000 0.911 3 P CB 0.089 31.339 31.700 -0.750 0.000 0.776 4 Q N -4.610 115.173 119.800 -0.029 0.000 2.119 4 Q HA -0.217 nan 4.340 nan 0.000 0.201 4 Q C 1.411 177.139 176.000 -0.454 0.000 0.972 4 Q CA 2.488 58.202 55.803 -0.148 0.000 0.847 4 Q CB 0.583 29.269 28.738 -0.087 0.000 0.903 4 Q HN -0.143 8.277 8.270 0.362 0.067 0.433 5 F N -3.373 116.625 119.950 0.080 0.000 2.699 5 F HA 0.128 nan 4.527 nan 0.000 0.295 5 F C 0.582 176.394 175.800 0.020 0.000 1.052 5 F CA 0.357 58.384 58.000 0.045 0.000 1.239 5 F CB 2.426 41.456 39.000 0.051 0.000 1.018 5 F HN -0.430 7.936 8.300 0.172 0.037 0.627 6 c N 0.000 118.694 118.600 0.157 0.000 2.653 6 c HA 0.000 nan 4.570 nan 0.000 0.325 6 c CA 0.000 56.377 56.329 0.080 0.000 1.963 6 c CB 0.000 42.551 42.510 0.068 0.000 2.134 6 c HN 0.000 8.319 8.230 0.148 0.000 0.568