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 1zms_1_B 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 1.347 121.147 119.800 -0.000 0.000 2.266 205 Q HA 0.447 4.787 4.340 -0.000 0.000 0.261 205 Q C -0.363 175.637 176.000 -0.000 0.000 0.985 205 Q CA -0.596 55.207 55.803 -0.000 0.000 0.873 205 Q CB 2.774 31.512 28.738 -0.000 0.000 1.306 205 Q HN 0.472 8.742 8.270 -0.000 0.000 0.447 206 Q N 0.194 119.994 119.800 -0.000 0.000 2.221 206 Q HA 0.635 4.975 4.340 -0.000 0.000 0.242 206 Q C -0.640 175.360 176.000 -0.000 0.000 0.940 206 Q CA -0.589 55.214 55.803 -0.000 0.000 0.896 206 Q CB 1.399 30.137 28.738 -0.000 0.000 1.226 206 Q HN 0.656 8.926 8.270 -0.000 0.000 0.463 207 A N 0.944 123.764 122.820 -0.000 0.000 2.302 207 A HA 0.390 4.710 4.320 -0.000 0.000 0.285 207 A C 0.193 177.777 177.584 -0.000 0.000 1.105 207 A CA -0.527 51.510 52.037 -0.000 0.000 0.816 207 A CB 0.275 19.275 19.000 -0.000 0.000 1.067 207 A HN 0.753 8.903 8.150 -0.000 0.000 0.489 208 T N -0.566 113.988 114.554 -0.000 0.000 2.906 208 T HA 0.111 4.461 4.350 -0.000 0.000 0.320 208 T C 0.855 175.555 174.700 -0.000 0.000 1.088 208 T CA 0.602 62.702 62.100 -0.000 0.000 1.120 208 T CB 0.236 69.104 68.868 -0.000 0.000 1.000 208 T HN 0.815 9.055 8.240 -0.000 0.000 0.550 209 D N 1.840 122.240 120.400 -0.000 0.000 2.154 209 D HA -0.286 4.354 4.640 -0.000 0.000 0.190 209 D C 0.721 177.021 176.300 -0.000 0.000 1.003 209 D CA 1.831 55.831 54.000 -0.000 0.000 0.849 209 D CB -1.071 39.729 40.800 -0.000 0.000 0.942 209 D HN 0.993 9.363 8.370 -0.000 0.000 0.446 210 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