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_M DATA FIRST_RESID 381 DATA SEQUENCE NSSSNN 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 0.719 116.419 115.700 -0.000 0.000 2.399 382 S HA 0.047 4.517 4.470 -0.000 0.000 0.231 382 S C 0.669 175.269 174.600 -0.000 0.000 1.022 382 S CA 0.879 59.079 58.200 -0.000 0.000 0.983 382 S CB 0.022 63.222 63.200 -0.000 0.000 0.803 382 S HN 0.208 8.518 8.310 -0.000 0.000 0.480 383 S N 1.488 117.188 115.700 -0.000 0.000 2.665 383 S HA 0.578 5.048 4.470 -0.000 0.000 0.230 383 S C -0.396 174.204 174.600 -0.000 0.000 1.326 383 S CA -0.387 57.813 58.200 -0.000 0.000 1.055 383 S CB 0.843 64.043 63.200 -0.000 0.000 1.178 383 S HN 0.242 8.552 8.310 -0.000 0.000 0.489 384 S N 2.351 118.051 115.700 -0.000 0.000 2.570 384 S HA 0.619 5.089 4.470 -0.000 0.000 0.270 384 S C -0.945 173.655 174.600 -0.000 0.000 1.149 384 S CA -0.680 57.520 58.200 -0.000 0.000 0.837 384 S CB 0.961 64.161 63.200 -0.000 0.000 1.124 384 S HN 0.693 9.003 8.310 -0.000 0.000 0.465 385 N N 3.241 121.941 118.700 -0.000 0.000 2.525 385 N HA -0.168 4.572 4.740 -0.000 0.000 0.283 385 N C -0.450 175.060 175.510 -0.000 0.000 1.259 385 N CA 1.328 54.378 53.050 -0.000 0.000 0.689 385 N CB -1.511 36.976 38.487 -0.000 0.000 0.899 385 N HN 0.873 9.253 8.380 -0.000 0.000 0.541 386 N N 0.000 118.700 118.700 -0.000 0.000 1.763 386 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 386 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 386 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 386 N HN 0.000 8.380 8.380 -0.000 0.000 0.667