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 2x4y_1_J DATA FIRST_RESID 28 DATA SEQUENCE SAPATGGVXK PH 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 28 S HA 0.000 nan 4.470 nan 0.000 0.327 28 S C 0.000 174.600 174.600 0.001 0.000 1.055 28 S CA 0.000 58.200 58.200 0.001 0.000 1.107 28 S CB 0.000 63.200 63.200 0.001 0.000 0.593 29 A N 3.104 125.925 122.820 0.001 0.000 2.507 29 A HA 0.562 4.883 4.320 0.000 0.000 0.235 29 A C -2.196 175.388 177.584 0.001 0.000 1.070 29 A CA -0.353 51.685 52.037 0.001 0.000 0.768 29 A CB -0.934 18.067 19.000 0.001 0.000 1.011 29 A HN 0.483 nan 8.150 nan 0.000 0.502 30 P HA 0.285 nan 4.420 nan 0.000 0.265 30 P C 0.091 177.392 177.300 0.001 0.000 1.187 30 P CA 0.500 63.601 63.100 0.001 0.000 0.766 30 P CB 0.296 31.997 31.700 0.002 0.000 0.820 31 A N 2.625 125.446 122.820 0.001 0.000 2.507 31 A HA 0.443 4.763 4.320 0.000 0.000 0.235 31 A C 0.712 178.297 177.584 0.002 0.000 1.070 31 A CA 0.474 52.511 52.037 0.001 0.000 0.768 31 A CB -0.445 18.556 19.000 0.001 0.000 1.011 31 A HN 0.664 nan 8.150 nan 0.000 0.502 32 T N -1.506 113.049 114.554 0.002 0.000 2.930 32 T HA 0.658 5.008 4.350 0.000 0.000 0.290 32 T C 0.327 175.028 174.700 0.002 0.000 1.052 32 T CA -0.054 62.047 62.100 0.002 0.000 1.017 32 T CB 1.952 70.821 68.868 0.002 0.000 1.137 32 T HN 1.230 nan 8.240 nan 0.000 0.511 33 G N -0.680 108.121 108.800 0.002 0.000 4.044 33 G HA2 0.593 4.553 3.960 0.000 0.000 0.297 33 G HA3 0.593 4.553 3.960 0.000 0.000 0.297 33 G C 0.760 175.662 174.900 0.002 0.000 1.101 33 G CA 0.001 45.102 45.100 0.002 0.000 0.884 33 G HN 1.538 nan 8.290 nan 0.000 0.538 34 G N -0.712 108.089 108.800 0.002 0.000 2.760 34 G HA2 -0.038 3.922 3.960 0.000 0.000 0.246 34 G HA3 -0.038 3.922 3.960 0.000 0.000 0.246 34 G C 0.147 175.049 174.900 0.003 0.000 1.359 34 G CA -0.548 44.553 45.100 0.002 0.000 0.861 34 G HN 0.767 nan 8.290 nan 0.000 0.541 38 P HA 0.069 nan 4.420 nan 0.000 0.269 38 P C -0.369 176.962 177.300 0.051 0.000 1.215 38 P CA -0.312 62.813 63.100 0.042 0.000 0.780 38 P CB 0.327 32.045 31.700 0.029 0.000 0.898 39 H N 0.000 119.070 119.070 -0.000 0.000 2.539 39 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 39 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 39 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 39 H HN 0.000 nan 8.280 nan 0.000 0.496