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 1czy_1_E DATA FIRST_RESID 204 DATA SEQUENCE PQQATDD 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 204 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 204 P C 0.000 177.300 177.300 -0.000 0.000 1.155 204 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 204 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 205 Q N 0.470 120.270 119.800 -0.000 0.000 2.337 205 Q HA 0.415 4.755 4.340 -0.000 0.000 0.266 205 Q C -0.443 175.557 176.000 -0.000 0.000 1.023 205 Q CA -0.704 55.099 55.803 -0.000 0.000 0.829 205 Q CB 2.731 31.469 28.738 -0.000 0.000 1.306 205 Q HN 0.268 8.538 8.270 -0.000 0.000 0.449 206 Q N 0.598 120.398 119.800 -0.000 0.000 2.354 206 Q HA 0.472 4.812 4.340 -0.000 0.000 0.244 206 Q C -0.437 175.563 176.000 -0.000 0.000 0.969 206 Q CA -0.409 55.394 55.803 -0.000 0.000 0.885 206 Q CB 0.976 29.714 28.738 -0.000 0.000 1.241 206 Q HN 0.642 8.912 8.270 -0.000 0.000 0.461 207 A N 0.773 123.593 122.820 -0.000 0.000 2.366 207 A HA 0.151 4.471 4.320 -0.000 0.000 0.249 207 A C 1.041 178.625 177.584 -0.000 0.000 1.084 207 A CA 0.063 52.100 52.037 -0.000 0.000 0.794 207 A CB 0.262 19.262 19.000 -0.000 0.000 1.034 207 A HN 0.885 9.035 8.150 -0.000 0.000 0.491 208 T N -2.285 112.269 114.554 -0.000 0.000 3.081 208 T HA 0.080 4.430 4.350 -0.000 0.000 0.255 208 T C 0.093 174.793 174.700 -0.000 0.000 1.113 208 T CA 1.033 63.133 62.100 -0.000 0.000 1.082 208 T CB -0.308 68.560 68.868 -0.000 0.000 0.939 208 T HN 0.728 8.968 8.240 -0.000 0.000 0.506 209 D N 0.737 121.137 120.400 -0.000 0.000 2.908 209 D HA 0.209 4.849 4.640 -0.000 0.000 0.361 209 D C -0.699 175.601 176.300 -0.000 0.000 1.416 209 D CA -0.760 53.240 54.000 -0.000 0.000 0.796 209 D CB -0.083 40.717 40.800 -0.000 0.000 1.185 209 D HN 0.429 8.799 8.370 -0.000 0.000 0.451 210 D N 0.000 120.400 120.400 -0.000 0.000 6.856 210 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 210 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 210 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 210 D HN 0.000 8.370 8.370 -0.000 0.000 0.683