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 1xgy_1_Q DATA FIRST_RESID 1 DATA SEQUENCE TGALQE 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 1 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 1 T C 0.000 174.700 174.700 -0.000 0.000 1.109 1 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 1 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 2 G N 0.303 109.103 108.800 -0.000 0.000 2.411 2 G HA2 0.291 4.251 3.960 -0.000 0.000 0.213 2 G HA3 0.291 4.251 3.960 -0.000 0.000 0.213 2 G C 1.740 176.640 174.900 -0.000 0.000 1.166 2 G CA 0.726 45.826 45.100 -0.000 0.000 0.802 2 G HN 1.466 9.756 8.290 -0.000 0.000 0.533 3 A N 0.091 122.911 122.820 -0.000 0.000 2.139 3 A HA 0.016 4.336 4.320 -0.000 0.000 0.221 3 A C 2.216 179.800 177.584 -0.000 0.000 1.159 3 A CA 1.687 53.724 52.037 -0.000 0.000 0.662 3 A CB -0.214 18.786 19.000 -0.000 0.000 0.796 3 A HN 0.482 8.632 8.150 -0.000 0.000 0.463 4 L N -1.896 119.327 121.223 -0.000 0.000 2.388 4 L HA 0.141 4.481 4.340 -0.000 0.000 0.209 4 L C 2.147 179.017 176.870 -0.000 0.000 1.061 4 L CA 1.445 56.285 54.840 -0.000 0.000 0.834 4 L CB -0.255 41.803 42.059 -0.000 0.000 1.029 4 L HN 0.382 8.612 8.230 -0.000 0.000 0.473 5 Q N -0.266 119.534 119.800 -0.000 0.000 2.302 5 Q HA 0.043 4.383 4.340 -0.000 0.000 0.202 5 Q C 0.164 176.164 176.000 -0.000 0.000 0.936 5 Q CA 0.463 56.266 55.803 -0.000 0.000 0.886 5 Q CB 0.288 29.026 28.738 -0.000 0.000 0.986 5 Q HN 0.578 8.848 8.270 -0.000 0.000 0.487 6 E N 0.000 120.200 120.200 -0.000 0.000 2.725 6 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 6 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 6 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 6 E HN 0.000 8.360 8.360 -0.000 0.000 0.440