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_C 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 0.003 0.000 1.274 1 A CA 0.000 52.038 52.037 0.001 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 T N 1.209 115.765 114.554 0.003 0.000 2.888 2 T HA 0.424 4.774 4.350 -0.000 0.000 0.301 2 T C 0.074 174.778 174.700 0.007 0.000 1.001 2 T CA 0.190 62.293 62.100 0.006 0.000 1.147 2 T CB 0.231 69.103 68.868 0.006 0.000 0.931 2 T HN 0.797 nan 8.240 nan 0.000 0.541 3 V N 6.057 125.977 119.914 0.010 0.000 2.383 3 V HA 0.400 4.520 4.120 -0.000 0.000 0.275 3 V C 0.545 176.650 176.094 0.019 0.000 1.036 3 V CA -0.601 61.706 62.300 0.013 0.000 0.889 3 V CB 0.829 32.659 31.823 0.012 0.000 0.985 3 V HN 0.728 nan 8.190 nan 0.000 0.459 4 R N 2.509 123.024 120.500 0.025 0.000 2.787 4 R HA 0.749 5.089 4.340 -0.000 0.000 0.271 4 R C -0.680 175.654 176.300 0.056 0.000 0.993 4 R CA -0.705 55.418 56.100 0.039 0.000 0.993 4 R CB 2.124 32.449 30.300 0.042 0.000 1.155 4 R HN 0.624 nan 8.270 nan 0.000 0.486 5 T N 1.304 115.901 114.554 0.071 0.000 2.829 5 T HA 0.348 4.698 4.350 -0.000 0.000 0.280 5 T C -1.599 173.188 174.700 0.144 0.000 0.999 5 T CA -0.507 61.644 62.100 0.084 0.000 0.983 5 T CB 0.900 69.795 68.868 0.045 0.000 0.968 5 T HN 0.404 nan 8.240 nan 0.000 0.446 6 Y N 1.641 121.941 120.300 -0.000 0.000 2.373 6 Y HA 0.561 5.111 4.550 -0.000 0.000 0.336 6 Y C -0.159 175.741 175.900 -0.000 0.000 0.979 6 Y CA -0.697 57.403 58.100 -0.000 0.000 1.080 6 Y CB 1.771 40.231 38.460 -0.000 0.000 1.190 6 Y HN 0.610 nan 8.280 nan 0.000 0.446 7 S N 5.182 120.630 115.700 -0.420 0.000 2.525 7 S HA 0.785 5.255 4.470 -0.000 0.000 0.278 7 S C -0.494 173.874 174.600 -0.385 0.000 1.234 7 S CA -0.036 57.991 58.200 -0.289 0.000 1.058 7 S CB -0.405 62.661 63.200 -0.224 0.000 0.983 7 S HN 0.895 nan 8.310 nan 0.000 0.495 8 C N 0.000 119.222 119.300 -0.130 0.000 2.653 8 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 8 C CA 0.000 58.992 59.018 -0.043 0.000 1.963 8 C CB 0.000 27.817 27.740 0.128 0.000 2.134 8 C HN 0.000 nan 8.230 nan 0.000 0.568