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 1g5q_1_O DATA FIRST_RESID 401 DATA SEQUENCE DSYTC 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 401 D HA 0.000 nan 4.640 nan 0.000 0.175 401 D C 0.000 176.014 176.300 -0.476 0.000 2.045 401 D CA 0.000 53.880 54.000 -0.201 0.000 0.868 401 D CB 0.000 40.730 40.800 -0.117 0.000 0.688 402 S N -0.139 115.341 115.700 -0.366 0.000 2.549 402 S HA 0.706 5.176 4.470 0.000 0.000 0.297 402 S C -0.956 173.468 174.600 -0.292 0.000 1.115 402 S CA -0.466 57.501 58.200 -0.388 0.000 1.059 402 S CB 1.334 64.442 63.200 -0.153 0.000 1.046 402 S HN 0.083 nan 8.310 nan 0.000 0.506 403 Y N 0.485 120.785 120.300 -0.000 0.000 2.536 403 Y HA 0.665 5.215 4.550 -0.000 0.000 0.347 403 Y C 0.586 176.486 175.900 -0.000 0.000 1.000 403 Y CA -1.096 57.004 58.100 -0.000 0.000 1.051 403 Y CB 2.359 40.819 38.460 -0.000 0.000 1.259 403 Y HN 0.669 nan 8.280 nan 0.000 0.468 404 T N -2.092 112.567 114.554 0.175 0.000 2.894 404 T HA 0.497 4.847 4.350 0.000 0.000 0.309 404 T C -0.567 174.173 174.700 0.066 0.000 1.208 404 T CA -0.803 61.352 62.100 0.092 0.000 1.016 404 T CB 0.672 69.575 68.868 0.058 0.000 1.192 404 T HN 0.726 nan 8.240 nan 0.000 0.491 405 C N 0.000 119.326 119.300 0.044 0.000 0.000 405 C HA 0.000 4.460 4.460 0.000 0.000 0.000 405 C CA 0.000 59.033 59.018 0.026 0.000 0.000 405 C CB 0.000 27.752 27.740 0.020 0.000 0.000 405 C HN 0.000 nan 8.230 nan 0.000 0.000