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 2z8c_1_B DATA FIRST_RESID 9 DATA SEQUENCE DYMNMS 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.191 176.300 -0.182 0.000 2.045 9 D CA 0.000 53.966 54.000 -0.056 0.000 0.868 9 D CB 0.000 40.721 40.800 -0.131 0.000 0.688 10 Y N 1.298 121.598 120.300 -0.000 0.000 2.617 10 Y HA 0.327 4.877 4.550 -0.000 0.000 0.328 10 Y C 0.987 176.887 175.900 -0.000 0.000 0.946 10 Y CA -1.085 57.015 58.100 -0.000 0.000 1.241 10 Y CB 0.565 39.026 38.460 -0.000 0.000 1.226 10 Y HN 0.160 nan 8.280 nan 0.000 0.582 11 M N 1.909 121.563 119.600 0.090 0.000 2.274 11 M HA -0.083 4.397 4.480 0.000 0.000 0.377 11 M C -0.520 175.815 176.300 0.058 0.000 1.428 11 M CA 0.745 56.080 55.300 0.059 0.000 0.907 11 M CB 0.290 32.905 32.600 0.026 0.000 1.974 11 M HN 0.436 nan 8.290 nan 0.000 0.479 12 N N 6.450 125.179 118.700 0.049 0.000 2.441 12 N HA 0.541 5.281 4.740 0.000 0.000 0.251 12 N C -0.239 175.288 175.510 0.028 0.000 1.242 12 N CA 0.350 53.422 53.050 0.038 0.000 0.898 12 N CB 0.629 39.132 38.487 0.028 0.000 1.100 12 N HN 0.717 nan 8.380 nan 0.000 0.443 13 M N -2.786 116.828 119.600 0.024 0.000 3.420 13 M HA 0.456 4.936 4.480 0.000 0.000 0.380 13 M C -1.640 174.669 176.300 0.016 0.000 1.413 13 M CA -0.891 54.419 55.300 0.017 0.000 0.911 13 M CB 0.738 33.347 32.600 0.015 0.000 2.391 13 M HN 0.299 nan 8.290 nan 0.000 0.540 14 S N 0.000 115.707 115.700 0.012 0.000 2.498 14 S HA 0.000 4.470 4.470 0.000 0.000 0.327 14 S CA 0.000 58.206 58.200 0.010 0.000 1.107 14 S CB 0.000 63.205 63.200 0.009 0.000 0.593 14 S HN 0.000 nan 8.310 nan 0.000 0.517