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 3njf_1_D DATA FIRST_RESID 117 DATA SEQUENCE PQIINRP 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 117 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 117 P C 0.000 177.300 177.300 -0.000 0.000 1.155 117 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 117 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 118 Q N 0.090 119.890 119.800 -0.000 0.000 2.365 118 Q HA 0.661 5.001 4.340 -0.000 0.000 0.269 118 Q C -0.888 175.112 176.000 -0.000 0.000 1.061 118 Q CA -0.870 54.933 55.803 -0.000 0.000 0.816 118 Q CB 2.569 31.307 28.738 -0.000 0.000 1.325 118 Q HN 0.311 8.581 8.270 -0.000 0.000 0.446 119 I N 3.009 123.579 120.570 -0.000 0.000 2.465 119 I HA 0.475 4.645 4.170 -0.000 0.000 0.291 119 I C -0.363 175.754 176.117 -0.000 0.000 1.014 119 I CA -0.661 60.639 61.300 -0.000 0.000 1.093 119 I CB 1.761 39.761 38.000 -0.000 0.000 1.267 119 I HN 0.529 8.739 8.210 -0.000 0.000 0.431 120 I N 5.664 126.234 120.570 -0.000 0.000 2.406 120 I HA 0.313 4.483 4.170 -0.000 0.000 0.290 120 I C -0.455 175.662 176.117 -0.000 0.000 0.999 120 I CA -0.684 60.616 61.300 -0.000 0.000 1.124 120 I CB 1.709 39.709 38.000 -0.000 0.000 1.289 120 I HN 0.420 8.630 8.210 -0.000 0.000 0.441 121 N N 6.305 125.005 118.700 -0.000 0.000 2.408 121 N HA 0.457 5.197 4.740 -0.000 0.000 0.280 121 N C -0.697 174.813 175.510 -0.000 0.000 1.002 121 N CA -0.534 52.516 53.050 -0.000 0.000 0.907 121 N CB 1.682 40.169 38.487 -0.000 0.000 1.161 121 N HN 0.435 8.815 8.380 -0.000 0.000 0.488 122 R N 2.212 122.712 120.500 -0.000 0.000 2.629 122 R HA 0.302 4.642 4.340 -0.000 0.000 0.275 122 R C -1.755 174.545 176.300 -0.000 0.000 1.719 122 R CA -1.147 54.953 56.100 -0.000 0.000 1.472 122 R CB 0.445 30.745 30.300 -0.000 0.000 1.237 122 R HN 0.512 8.782 8.270 -0.000 0.000 0.589 123 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 123 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 123 P CB 0.000 31.700 31.700 -0.000 0.000 0.726