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_I 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 1.641 116.082 114.554 -0.188 0.000 2.913 2 T HA 0.310 4.660 4.350 -0.000 0.000 0.287 2 T C 0.877 175.381 174.700 -0.326 0.000 1.008 2 T CA 0.297 62.263 62.100 -0.223 0.000 1.067 2 T CB 1.374 70.114 68.868 -0.213 0.000 0.996 2 T HN 0.676 nan 8.240 nan 0.000 0.513 3 S N 1.450 117.052 115.700 -0.163 0.000 2.514 3 S HA 0.269 4.739 4.470 -0.000 0.000 0.223 3 S C 1.304 175.836 174.600 -0.114 0.000 1.046 3 S CA -0.015 58.109 58.200 -0.127 0.000 0.914 3 S CB -0.261 62.906 63.200 -0.055 0.000 0.807 3 S HN 0.807 nan 8.310 nan 0.000 0.497 4 G N 2.519 111.261 108.800 -0.097 0.000 2.771 4 G HA2 0.380 4.340 3.960 -0.000 0.000 0.242 4 G HA3 0.380 4.340 3.960 -0.000 0.000 0.242 4 G C -1.147 173.713 174.900 -0.067 0.000 1.233 4 G CA -0.369 44.691 45.100 -0.066 0.000 0.858 4 G HN 0.465 nan 8.290 nan 0.000 0.591 5 P HA 0.249 nan 4.420 nan 0.000 0.259 5 P C 1.126 178.409 177.300 -0.028 0.000 1.233 5 P CA 0.821 63.905 63.100 -0.027 0.000 0.827 5 P CB 0.440 32.130 31.700 -0.015 0.000 1.154 6 G N 0.936 109.714 108.800 -0.037 0.000 2.552 6 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.265 6 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.265 6 G C -0.563 174.310 174.900 -0.046 0.000 1.234 6 G CA -0.251 44.821 45.100 -0.047 0.000 0.944 6 G HN 0.165 nan 8.290 nan 0.000 0.568 7 I N 1.340 121.867 120.570 -0.071 0.000 2.577 7 I HA 0.463 4.633 4.170 -0.000 0.000 0.305 7 I C 1.385 177.451 176.117 -0.085 0.000 0.986 7 I CA -0.745 60.514 61.300 -0.068 0.000 1.189 7 I CB 1.328 39.282 38.000 -0.077 0.000 1.355 7 I HN 0.597 nan 8.210 nan 0.000 0.476 8 R N 2.736 123.218 120.500 -0.029 0.000 2.679 8 R HA 0.233 4.573 4.340 -0.000 0.000 0.269 8 R C -0.679 175.623 176.300 0.003 0.000 1.076 8 R CA -0.302 55.820 56.100 0.038 0.000 1.160 8 R CB 0.287 30.628 30.300 0.067 0.000 1.054 8 R HN 0.297 nan 8.270 nan 0.000 0.507 9 Y N 0.000 120.297 120.300 -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