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_N 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 0.000 175.982 176.300 -0.530 0.000 2.045 401 D CA 0.000 53.830 54.000 -0.284 0.000 0.868 401 D CB 0.000 40.653 40.800 -0.245 0.000 0.688 402 S N 2.072 117.546 115.700 -0.378 0.000 2.601 402 S HA 0.557 5.027 4.470 0.000 0.000 0.271 402 S C -0.417 173.938 174.600 -0.408 0.000 1.305 402 S CA -0.280 57.708 58.200 -0.354 0.000 1.022 402 S CB 0.586 63.699 63.200 -0.146 0.000 0.940 402 S HN 0.316 nan 8.310 nan 0.000 0.525 403 Y N -0.124 120.176 120.300 -0.000 0.000 2.598 403 Y HA 0.603 5.153 4.550 -0.000 0.000 0.340 403 Y C 0.558 176.458 175.900 -0.000 0.000 1.038 403 Y CA -0.897 57.203 58.100 -0.000 0.000 1.100 403 Y CB 2.379 40.839 38.460 -0.000 0.000 1.281 403 Y HN 0.449 nan 8.280 nan 0.000 0.488 404 T N 0.724 115.394 114.554 0.195 0.000 2.982 404 T HA 0.265 4.615 4.350 0.000 0.000 0.321 404 T C -0.715 174.025 174.700 0.067 0.000 1.229 404 T CA -0.711 61.447 62.100 0.097 0.000 1.044 404 T CB 0.906 69.813 68.868 0.066 0.000 1.184 404 T HN 0.720 nan 8.240 nan 0.000 0.477 405 C N 0.000 119.325 119.300 0.041 0.000 0.000 405 C HA 0.000 4.460 4.460 0.000 0.000 0.000 405 C CA 0.000 59.030 59.018 0.019 0.000 0.000 405 C CB 0.000 27.748 27.740 0.013 0.000 0.000 405 C HN 0.000 nan 8.230 nan 0.000 0.000