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 2ckb_1_P DATA FIRST_RESID 1 DATA SEQUENCE EQYKFYSV 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.644 176.600 0.073 0.000 1.382 1 E CA 0.000 56.430 56.400 0.051 0.000 0.976 1 E CB 0.000 29.724 29.700 0.039 0.000 0.812 2 Q N 2.933 122.791 119.800 0.097 0.000 2.204 2 Q HA 0.359 4.699 4.340 -0.000 0.000 0.254 2 Q C -0.780 175.319 176.000 0.166 0.000 0.981 2 Q CA -0.613 55.280 55.803 0.150 0.000 0.897 2 Q CB 1.032 29.894 28.738 0.207 0.000 1.273 2 Q HN 0.534 nan 8.270 nan 0.000 0.464 3 Y N 1.307 121.599 120.300 -0.014 0.000 2.279 3 Y HA 0.093 4.643 4.550 0.000 0.000 0.350 3 Y C -0.299 175.594 175.900 -0.011 0.000 1.288 3 Y CA 0.494 58.500 58.100 -0.158 0.000 1.547 3 Y CB 0.710 38.841 38.460 -0.549 0.000 1.381 3 Y HN 0.532 nan 8.280 nan 0.000 0.630 4 K N 4.317 124.274 120.400 -0.739 0.000 2.961 4 K HA 0.177 4.497 4.320 -0.000 0.000 0.187 4 K C -1.177 175.154 176.600 -0.449 0.000 1.110 4 K CA -0.409 55.654 56.287 -0.373 0.000 0.968 4 K CB -0.215 32.092 32.500 -0.321 0.000 1.287 4 K HN 0.362 nan 8.250 nan 0.000 0.578 5 F N 0.931 120.723 119.950 -0.264 0.000 2.596 5 F HA -0.242 4.285 4.527 -0.000 0.000 0.342 5 F C 0.929 176.785 175.800 0.093 0.000 1.074 5 F CA 0.466 58.489 58.000 0.038 0.000 1.309 5 F CB -0.189 38.889 39.000 0.131 0.000 0.970 5 F HN 0.279 nan 8.300 nan 0.000 0.623 6 Y N 0.810 121.230 120.300 0.199 0.000 2.519 6 Y HA 0.465 5.015 4.550 -0.000 0.000 0.324 6 Y C 0.505 176.478 175.900 0.123 0.000 1.214 6 Y CA -1.632 56.535 58.100 0.112 0.000 1.260 6 Y CB 1.135 39.651 38.460 0.092 0.000 1.311 6 Y HN 0.625 nan 8.280 nan 0.000 0.505 7 S N 0.151 115.578 115.700 -0.456 0.000 2.484 7 S HA 0.628 5.098 4.470 -0.000 0.000 0.256 7 S C -0.779 173.619 174.600 -0.336 0.000 1.223 7 S CA -0.399 57.585 58.200 -0.359 0.000 1.002 7 S CB 0.711 63.681 63.200 -0.383 0.000 1.043 7 S HN 0.431 nan 8.310 nan 0.000 0.517 8 V N 0.000 119.775 119.914 -0.231 0.000 2.409 8 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 8 V CA 0.000 62.220 62.300 -0.133 0.000 1.235 8 V CB 0.000 31.789 31.823 -0.057 0.000 1.184 8 V HN 0.000 nan 8.190 nan 0.000 0.556