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 3jtt_1_C DATA FIRST_RESID 1 DATA SEQUENCE YTSGPGIRY 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.902 175.900 0.003 0.000 1.272 1 Y CA 0.000 58.102 58.100 0.003 0.000 1.940 1 Y CB 0.000 38.462 38.460 0.002 0.000 1.050 2 T N 2.008 116.478 114.554 -0.140 0.000 2.856 2 T HA 0.225 4.576 4.350 0.001 0.000 0.306 2 T C -0.132 174.375 174.700 -0.322 0.000 1.062 2 T CA 0.342 62.318 62.100 -0.208 0.000 1.083 2 T CB 0.899 69.662 68.868 -0.176 0.000 0.984 2 T HN 0.595 nan 8.240 nan 0.000 0.542 3 S N 0.762 116.361 115.700 -0.169 0.000 2.525 3 S HA 0.604 5.075 4.470 0.001 0.000 0.290 3 S C 0.635 175.160 174.600 -0.125 0.000 1.152 3 S CA -0.630 57.487 58.200 -0.138 0.000 1.072 3 S CB 0.655 63.817 63.200 -0.064 0.000 1.027 3 S HN 0.934 nan 8.310 nan 0.000 0.500 4 G N 4.079 112.809 108.800 -0.116 0.000 2.568 4 G HA2 0.195 4.156 3.960 0.001 0.000 0.231 4 G HA3 0.195 4.156 3.960 0.001 0.000 0.231 4 G C -0.855 174.011 174.900 -0.057 0.000 1.261 4 G CA -0.763 44.285 45.100 -0.085 0.000 0.855 4 G HN 0.713 nan 8.290 nan 0.000 0.576 5 P HA -0.047 nan 4.420 nan 0.000 0.218 5 P C 1.416 178.701 177.300 -0.024 0.000 1.146 5 P CA 1.459 64.545 63.100 -0.024 0.000 0.813 5 P CB -0.223 31.467 31.700 -0.016 0.000 0.778 6 G N 0.458 109.237 108.800 -0.035 0.000 2.601 6 G HA2 -0.224 3.736 3.960 0.001 0.000 0.252 6 G HA3 -0.224 3.736 3.960 0.001 0.000 0.252 6 G C -0.367 174.505 174.900 -0.046 0.000 1.294 6 G CA -0.248 44.824 45.100 -0.047 0.000 0.912 6 G HN 0.188 nan 8.290 nan 0.000 0.574 7 I N 1.094 121.621 120.570 -0.072 0.000 2.566 7 I HA 0.423 4.594 4.170 0.001 0.000 0.303 7 I C 1.455 177.522 176.117 -0.084 0.000 0.983 7 I CA -0.620 60.639 61.300 -0.068 0.000 1.235 7 I CB 1.252 39.206 38.000 -0.076 0.000 1.386 7 I HN 0.572 nan 8.210 nan 0.000 0.494 8 R N 2.858 123.341 120.500 -0.027 0.000 2.679 8 R HA 0.224 4.564 4.340 0.001 0.000 0.269 8 R C -0.651 175.656 176.300 0.011 0.000 1.076 8 R CA -0.314 55.810 56.100 0.041 0.000 1.160 8 R CB 0.328 30.669 30.300 0.068 0.000 1.054 8 R HN 0.297 nan 8.270 nan 0.000 0.507 9 Y N 0.000 120.296 120.300 -0.006 0.000 2.660 9 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 9 Y CA 0.000 58.097 58.100 -0.005 0.000 1.940 9 Y CB 0.000 38.457 38.460 -0.005 0.000 1.050 9 Y HN 0.000 nan 8.280 nan 0.000 0.758