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 1n7f_1_D DATA FIRST_RESID 1 DATA SEQUENCE ATVRTYSC 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.586 177.584 0.004 0.000 1.274 1 A CA 0.000 52.039 52.037 0.003 0.000 0.836 1 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2 T N 1.914 116.470 114.554 0.004 0.000 2.829 2 T HA 0.403 4.753 4.350 0.000 0.000 0.293 2 T C -0.021 174.683 174.700 0.007 0.000 0.970 2 T CA 0.606 62.709 62.100 0.006 0.000 1.168 2 T CB 0.685 69.556 68.868 0.005 0.000 0.911 2 T HN 0.320 nan 8.240 nan 0.000 0.535 3 V N 6.340 126.260 119.914 0.009 0.000 2.407 3 V HA 0.426 4.546 4.120 0.000 0.000 0.278 3 V C 0.572 176.676 176.094 0.017 0.000 1.037 3 V CA -0.552 61.755 62.300 0.013 0.000 0.900 3 V CB 1.059 32.889 31.823 0.012 0.000 0.983 3 V HN 0.744 nan 8.190 nan 0.000 0.459 4 R N 2.238 122.751 120.500 0.023 0.000 2.892 4 R HA 0.789 5.129 4.340 0.000 0.000 0.265 4 R C -0.374 175.955 176.300 0.048 0.000 1.025 4 R CA -0.686 55.433 56.100 0.032 0.000 0.982 4 R CB 2.305 32.624 30.300 0.032 0.000 1.185 4 R HN 0.805 nan 8.270 nan 0.000 0.484 5 T N -1.907 112.684 114.554 0.062 0.000 2.924 5 T HA 0.514 4.864 4.350 0.000 0.000 0.291 5 T C -1.313 173.477 174.700 0.150 0.000 1.045 5 T CA -0.766 61.383 62.100 0.080 0.000 1.015 5 T CB 1.586 70.480 68.868 0.043 0.000 1.103 5 T HN 0.572 nan 8.240 nan 0.000 0.496 6 Y N 0.465 120.765 120.300 -0.000 0.000 2.396 6 Y HA 0.593 5.143 4.550 -0.000 0.000 0.332 6 Y C -1.166 174.734 175.900 -0.000 0.000 1.034 6 Y CA -0.809 57.291 58.100 -0.000 0.000 1.057 6 Y CB 2.060 40.520 38.460 -0.000 0.000 1.220 6 Y HN 0.871 nan 8.280 nan 0.000 0.440 7 S N 5.478 120.822 115.700 -0.593 0.000 2.462 7 S HA 0.760 5.230 4.470 0.000 0.000 0.294 7 S C -0.646 173.510 174.600 -0.740 0.000 1.144 7 S CA -0.353 57.553 58.200 -0.490 0.000 1.088 7 S CB 0.176 63.224 63.200 -0.253 0.000 1.009 7 S HN 0.863 nan 8.310 nan 0.000 0.484 8 C N 0.000 119.030 119.300 -0.450 0.000 2.653 8 C HA 0.000 4.460 4.460 0.000 0.000 0.325 8 C CA 0.000 58.841 59.018 -0.295 0.000 1.963 8 C CB 0.000 27.636 27.740 -0.173 0.000 2.134 8 C HN 0.000 nan 8.230 nan 0.000 0.568