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 1ytv_1_N DATA FIRST_RESID 381 DATA SEQUENCE NSSSN 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 381 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 381 N C 0.000 175.510 175.510 -0.000 0.000 1.280 381 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 381 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 382 S N 0.359 116.059 115.700 -0.000 0.000 2.419 382 S HA -0.082 4.388 4.470 -0.000 0.000 0.235 382 S C 1.581 176.181 174.600 -0.000 0.000 1.019 382 S CA 1.183 59.383 58.200 -0.000 0.000 0.982 382 S CB -0.091 63.108 63.200 -0.000 0.000 0.789 382 S HN 0.314 8.624 8.310 -0.000 0.000 0.490 383 S N 0.541 116.241 115.700 -0.000 0.000 2.605 383 S HA 0.280 4.750 4.470 -0.000 0.000 0.217 383 S C 0.691 175.292 174.600 -0.000 0.000 0.958 383 S CA -0.363 57.837 58.200 -0.000 0.000 0.919 383 S CB -0.055 63.145 63.200 -0.000 0.000 0.780 383 S HN 0.322 8.632 8.310 -0.000 0.000 0.507 384 S N 2.479 118.179 115.700 -0.000 0.000 2.607 384 S HA 0.404 4.874 4.470 -0.000 0.000 0.272 384 S C 0.223 174.823 174.600 -0.000 0.000 1.166 384 S CA -0.818 57.382 58.200 -0.000 0.000 1.021 384 S CB 0.377 63.577 63.200 -0.000 0.000 1.113 384 S HN 0.787 9.097 8.310 -0.000 0.000 0.531 385 N N 0.000 118.700 118.700 -0.000 0.000 0.000 385 N HA 0.000 4.740 4.740 -0.000 0.000 0.000 385 N CA 0.000 53.050 53.050 -0.000 0.000 0.000 385 N CB 0.000 38.487 38.487 -0.000 0.000 0.000 385 N HN 0.000 8.380 8.380 -0.000 0.000 0.000