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 3bfw_1_B DATA FIRST_RESID 2 DATA SEQUENCE DSTITIRGYV R 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.299 176.300 -0.002 0.000 2.045 2 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 2 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 3 S N -0.112 115.587 115.700 -0.002 0.000 2.569 3 S HA 0.739 5.209 4.470 -0.000 0.000 0.280 3 S C -0.886 173.713 174.600 -0.003 0.000 1.111 3 S CA -0.323 57.876 58.200 -0.002 0.000 0.887 3 S CB 2.799 65.998 63.200 -0.002 0.000 1.095 3 S HN -0.049 nan 8.310 nan 0.000 0.476 4 T N 2.223 116.775 114.554 -0.003 0.000 2.881 4 T HA 0.496 4.846 4.350 -0.000 0.000 0.291 4 T C -0.734 173.964 174.700 -0.005 0.000 0.990 4 T CA -0.309 61.788 62.100 -0.004 0.000 0.976 4 T CB 0.515 69.381 68.868 -0.004 0.000 0.970 4 T HN 0.441 nan 8.240 nan 0.000 0.438 5 I N 3.302 123.868 120.570 -0.006 0.000 2.307 5 I HA 0.286 4.456 4.170 -0.000 0.000 0.289 5 I C 0.210 176.321 176.117 -0.009 0.000 1.021 5 I CA -0.419 60.877 61.300 -0.007 0.000 1.224 5 I CB 1.223 39.219 38.000 -0.007 0.000 1.376 5 I HN 0.502 nan 8.210 nan 0.000 0.470 6 T N 7.486 122.034 114.554 -0.010 0.000 2.749 6 T HA 0.563 4.913 4.350 -0.000 0.000 0.287 6 T C -0.037 174.653 174.700 -0.017 0.000 0.970 6 T CA -0.282 61.809 62.100 -0.014 0.000 0.980 6 T CB 0.786 69.647 68.868 -0.012 0.000 0.924 6 T HN 0.261 nan 8.240 nan 0.000 0.456 7 I N 4.590 125.145 120.570 -0.025 0.000 2.378 7 I HA 0.590 4.760 4.170 -0.000 0.000 0.291 7 I C 0.068 176.155 176.117 -0.050 0.000 0.992 7 I CA -1.028 60.254 61.300 -0.030 0.000 1.154 7 I CB 1.241 39.224 38.000 -0.028 0.000 1.315 7 I HN 0.563 nan 8.210 nan 0.000 0.448 8 R N 4.561 125.029 120.500 -0.053 0.000 2.725 8 R HA 0.989 5.329 4.340 -0.000 0.000 0.277 8 R C -0.642 175.597 176.300 -0.102 0.000 0.987 8 R CA -0.827 55.214 56.100 -0.098 0.000 0.901 8 R CB 1.881 32.137 30.300 -0.074 0.000 1.207 8 R HN 0.745 nan 8.270 nan 0.000 0.463 9 G N 0.301 108.964 108.800 -0.228 0.000 2.342 9 G HA2 0.458 4.418 3.960 -0.000 0.000 0.297 9 G HA3 0.458 4.418 3.960 -0.000 0.000 0.297 9 G C -2.090 172.576 174.900 -0.390 0.000 1.313 9 G CA -0.771 44.241 45.100 -0.147 0.000 0.830 9 G HN 0.357 nan 8.290 nan 0.000 0.506 10 Y N -1.632 118.668 120.300 -0.000 0.000 2.562 10 Y HA 0.631 5.181 4.550 -0.000 0.000 0.345 10 Y C -0.165 175.735 175.900 -0.000 0.000 1.045 10 Y CA -0.915 57.185 58.100 -0.000 0.000 1.028 10 Y CB 2.691 41.151 38.460 -0.000 0.000 1.297 10 Y HN 0.393 nan 8.280 nan 0.000 0.463 11 V N 3.717 123.724 119.914 0.155 0.000 2.448 11 V HA 0.583 4.703 4.120 -0.000 0.000 0.295 11 V C -0.214 175.932 176.094 0.086 0.000 1.025 11 V CA -0.962 61.391 62.300 0.088 0.000 0.859 11 V CB 1.489 33.340 31.823 0.047 0.000 0.988 11 V HN 0.734 nan 8.190 nan 0.000 0.431 12 R N 0.000 120.536 120.500 0.060 0.000 0.000 12 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 12 R CA 0.000 56.124 56.100 0.040 0.000 0.000 12 R CB 0.000 30.316 30.300 0.026 0.000 0.000 12 R HN 0.000 nan 8.270 nan 0.000 0.000