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 2x4x_1_D 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 3.085 125.905 122.820 0.001 0.000 2.466 29 A HA 0.648 4.969 4.320 0.002 0.000 0.238 29 A C -1.945 175.640 177.584 0.001 0.000 1.074 29 A CA -0.688 51.349 52.037 0.001 0.000 0.774 29 A CB -1.250 17.750 19.000 0.001 0.000 1.015 29 A HN 0.759 nan 8.150 nan 0.000 0.498 30 P HA 0.337 nan 4.420 nan 0.000 0.267 30 P C -0.017 177.284 177.300 0.001 0.000 1.200 30 P CA 0.301 63.401 63.100 0.001 0.000 0.772 30 P CB 0.437 32.138 31.700 0.001 0.000 0.855 31 A N 2.153 124.974 122.820 0.002 0.000 2.425 31 A HA 0.501 4.822 4.320 0.002 0.000 0.242 31 A C 0.626 178.211 177.584 0.002 0.000 1.077 31 A CA 0.269 52.307 52.037 0.002 0.000 0.781 31 A CB -0.325 18.676 19.000 0.002 0.000 1.020 31 A HN 0.655 nan 8.150 nan 0.000 0.494 32 T N -0.656 113.899 114.554 0.002 0.000 2.930 32 T HA 0.743 5.094 4.350 0.002 0.000 0.290 32 T C 0.501 175.203 174.700 0.003 0.000 1.052 32 T CA -0.127 61.975 62.100 0.002 0.000 1.017 32 T CB 1.532 70.401 68.868 0.002 0.000 1.137 32 T HN 1.160 nan 8.240 nan 0.000 0.511 33 G N -0.575 108.227 108.800 0.003 0.000 2.630 33 G HA2 0.652 4.614 3.960 0.002 0.000 0.223 33 G HA3 0.652 4.614 3.960 0.002 0.000 0.223 33 G C 0.312 175.214 174.900 0.003 0.000 1.434 33 G CA -0.426 44.676 45.100 0.003 0.000 1.057 33 G HN 1.036 nan 8.290 nan 0.000 0.570 34 G N -1.943 106.860 108.800 0.004 0.000 3.008 34 G HA2 0.484 4.446 3.960 0.002 0.000 0.181 34 G HA3 0.484 4.446 3.960 0.002 0.000 0.181 34 G C -0.007 174.896 174.900 0.005 0.000 1.309 34 G CA -0.186 44.916 45.100 0.004 0.000 1.009 34 G HN 0.589 nan 8.290 nan 0.000 0.584 38 P HA 0.125 nan 4.420 nan 0.000 0.272 38 P C -0.694 176.646 177.300 0.067 0.000 1.230 38 P CA -0.470 62.659 63.100 0.048 0.000 0.788 38 P CB 0.436 32.155 31.700 0.033 0.000 0.949 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