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_D 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 0.583 120.383 119.800 -0.000 0.000 2.342 205 Q HA 0.472 4.812 4.340 -0.000 0.000 0.267 205 Q C -0.708 175.292 176.000 -0.000 0.000 1.038 205 Q CA -0.914 54.889 55.803 -0.000 0.000 0.832 205 Q CB 2.516 31.254 28.738 -0.000 0.000 1.323 205 Q HN 0.332 8.602 8.270 -0.000 0.000 0.448 206 Q N 0.579 120.379 119.800 -0.000 0.000 2.354 206 Q HA 0.449 4.789 4.340 -0.000 0.000 0.244 206 Q C -0.390 175.610 176.000 -0.000 0.000 0.969 206 Q CA -0.398 55.405 55.803 -0.000 0.000 0.885 206 Q CB 0.953 29.691 28.738 -0.000 0.000 1.241 206 Q HN 0.645 8.915 8.270 -0.000 0.000 0.461 207 A N 0.884 123.704 122.820 -0.000 0.000 2.386 207 A HA 0.133 4.453 4.320 -0.000 0.000 0.246 207 A C 1.071 178.655 177.584 -0.000 0.000 1.089 207 A CA 0.223 52.260 52.037 -0.000 0.000 0.790 207 A CB 0.226 19.226 19.000 -0.000 0.000 1.042 207 A HN 0.900 9.050 8.150 -0.000 0.000 0.497 208 T N -2.502 112.052 114.554 -0.000 0.000 3.051 208 T HA 0.054 4.404 4.350 -0.000 0.000 0.255 208 T C 0.300 175.000 174.700 -0.000 0.000 1.085 208 T CA 1.038 63.138 62.100 -0.000 0.000 1.109 208 T CB -0.186 68.682 68.868 -0.000 0.000 0.921 208 T HN 0.712 8.952 8.240 -0.000 0.000 0.488 209 D N 1.358 121.758 120.400 -0.000 0.000 2.623 209 D HA 0.183 4.823 4.640 -0.000 0.000 0.252 209 D C -0.324 175.976 176.300 -0.000 0.000 1.294 209 D CA -0.707 53.293 54.000 -0.000 0.000 0.824 209 D CB -0.179 40.621 40.800 -0.000 0.000 1.070 209 D HN 0.491 8.861 8.370 -0.000 0.000 0.487 210 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