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 2axi_1_B DATA FIRST_RESID 20 DATA SEQUENCE PFEXLDWEF 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 20 P HA 0.000 nan 4.420 nan 0.000 0.216 20 P C 0.000 177.429 177.300 0.214 0.000 1.155 20 P CA 0.000 63.186 63.100 0.143 0.000 0.800 20 P CB 0.000 31.772 31.700 0.121 0.000 0.726 21 F N 3.509 123.535 119.950 0.128 0.000 2.371 21 F HA 0.436 4.925 4.527 -0.062 0.000 0.363 21 F C 0.627 176.556 175.800 0.215 0.000 1.122 21 F CA -0.677 57.420 58.000 0.162 0.000 1.129 21 F CB 0.861 39.966 39.000 0.176 0.000 1.173 21 F HN -0.162 nan 8.300 nan 0.000 0.489 25 D N 0.102 120.127 120.400 -0.625 0.000 2.336 25 D HA 0.067 4.670 4.640 -0.060 0.000 0.229 25 D C -0.703 175.035 176.300 -0.937 0.000 1.061 25 D CA 0.696 54.113 54.000 -0.971 0.000 0.875 25 D CB 0.233 40.068 40.800 -1.608 0.000 0.904 25 D HN 0.085 nan 8.370 nan 0.000 0.525 26 W N 0.370 121.576 121.300 -0.157 0.000 2.992 26 W HA 0.467 5.104 4.660 -0.038 0.000 0.342 26 W C -0.241 176.005 176.519 -0.455 0.000 1.176 26 W CA -0.693 56.451 57.345 -0.334 0.000 1.118 26 W CB 0.927 30.122 29.460 -0.442 0.000 1.457 26 W HN -0.324 nan 8.180 nan 0.000 0.573 27 E N 0.833 120.808 120.200 -0.375 0.000 2.256 27 E HA 0.512 4.826 4.350 -0.060 0.000 0.268 27 E C -1.310 174.984 176.600 -0.510 0.000 0.877 27 E CA -0.537 55.666 56.400 -0.329 0.000 0.757 27 E CB 2.341 31.954 29.700 -0.145 0.000 1.183 27 E HN 0.039 nan 8.360 nan 0.000 0.418 28 F N 0.000 120.026 119.950 0.127 0.000 2.286 28 F HA 0.000 4.515 4.527 -0.020 0.000 0.279 28 F CA 0.000 58.098 58.000 0.163 0.000 1.383 28 F CB 0.000 39.158 39.000 0.264 0.000 1.145 28 F HN 0.000 nan 8.300 nan 0.000 0.574