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 2oq1_1_B DATA FIRST_RESID 301 DATA SEQUENCE NQLXNELNLG RREEXDVLD 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 301 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 301 N C 0.000 175.510 175.510 -0.000 0.000 1.280 301 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 301 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 302 Q N -0.553 119.247 119.800 -0.000 0.000 2.520 302 Q HA 0.612 4.952 4.340 -0.000 0.000 0.379 302 Q C -1.443 174.557 176.000 -0.000 0.000 0.613 302 Q CA -0.435 55.368 55.803 -0.000 0.000 0.980 302 Q CB 0.531 29.269 28.738 -0.000 0.000 1.044 302 Q HN 0.627 8.897 8.270 -0.000 0.000 0.473 306 E N 0.859 121.059 120.200 -0.000 0.000 2.250 306 E HA 0.482 4.832 4.350 -0.000 0.000 0.269 306 E C -0.248 176.352 176.600 -0.000 0.000 1.018 306 E CA -0.709 55.691 56.400 -0.000 0.000 0.873 306 E CB 1.815 31.515 29.700 -0.000 0.000 1.134 306 E HN 0.259 8.619 8.360 -0.000 0.000 0.403 307 L N 2.057 123.280 121.223 -0.000 0.000 2.371 307 L HA 0.146 4.486 4.340 -0.000 0.000 0.272 307 L C 0.464 177.334 176.870 -0.000 0.000 1.124 307 L CA -0.544 54.295 54.840 -0.000 0.000 0.816 307 L CB 0.377 42.436 42.059 -0.000 0.000 1.129 307 L HN 0.427 8.657 8.230 -0.000 0.000 0.448 308 N N 3.482 122.182 118.700 -0.000 0.000 2.448 308 N HA 0.078 4.818 4.740 -0.000 0.000 0.250 308 N C 0.834 176.344 175.510 -0.000 0.000 1.136 308 N CA 0.064 53.114 53.050 -0.000 0.000 0.953 308 N CB 0.628 39.115 38.487 -0.000 0.000 1.251 308 N HN 0.578 8.958 8.380 -0.000 0.000 0.502 309 L N 1.834 123.057 121.223 -0.000 0.000 2.349 309 L HA -0.079 4.261 4.340 -0.000 0.000 0.220 309 L C 2.057 178.927 176.870 -0.000 0.000 1.130 309 L CA 1.068 55.908 54.840 -0.000 0.000 0.791 309 L CB -0.287 41.772 42.059 -0.000 0.000 0.918 309 L HN 0.521 8.751 8.230 -0.000 0.000 0.444 310 G N -0.427 108.373 108.800 -0.000 0.000 2.744 310 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.211 310 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.211 310 G C 1.571 176.471 174.900 -0.000 0.000 1.143 310 G CA -0.075 45.025 45.100 -0.000 0.000 0.788 310 G HN 0.329 8.619 8.290 -0.000 0.000 0.534 311 R N -0.326 120.174 120.500 -0.000 0.000 2.509 311 R HA 0.232 4.572 4.340 -0.000 0.000 0.300 311 R C 0.456 176.756 176.300 -0.000 0.000 0.985 311 R CA -0.451 55.649 56.100 -0.000 0.000 1.092 311 R CB 0.526 30.826 30.300 -0.000 0.000 1.237 311 R HN 0.100 8.370 8.270 -0.000 0.000 0.546 312 R N 1.430 121.930 120.500 -0.000 0.000 2.594 312 R HA 0.078 4.418 4.340 -0.000 0.000 0.272 312 R C 0.002 176.302 176.300 -0.000 0.000 1.074 312 R CA -0.044 56.056 56.100 -0.000 0.000 1.105 312 R CB 0.687 30.987 30.300 -0.000 0.000 1.008 312 R HN -0.023 8.247 8.270 -0.000 0.000 0.472 313 E N 2.662 122.862 120.200 -0.000 0.000 2.259 313 E HA -0.014 4.336 4.350 -0.000 0.000 0.281 313 E C -0.028 176.572 176.600 -0.000 0.000 1.037 313 E CA 0.134 56.534 56.400 -0.000 0.000 0.854 313 E CB 1.161 30.861 29.700 -0.000 0.000 1.051 313 E HN 0.446 8.806 8.360 -0.000 0.000 0.409 317 V N -1.874 118.040 119.914 -0.000 0.000 3.159 317 V HA 0.633 4.753 4.120 -0.000 0.000 0.308 317 V C -0.631 175.463 176.094 -0.000 0.000 1.190 317 V CA -1.136 61.164 62.300 -0.000 0.000 1.037 317 V CB 1.397 33.220 31.823 -0.000 0.000 1.060 317 V HN 0.556 8.746 8.190 -0.000 0.000 0.437 318 L N 2.239 123.462 121.223 -0.000 0.000 2.461 318 L HA 0.403 4.743 4.340 -0.000 0.000 0.272 318 L C 0.296 177.166 176.870 -0.000 0.000 1.197 318 L CA 0.143 54.983 54.840 -0.000 0.000 0.836 318 L CB 0.489 42.548 42.059 -0.000 0.000 1.105 318 L HN 1.054 9.284 8.230 -0.000 0.000 0.477 319 D N 0.000 120.400 120.400 -0.000 0.000 6.856 319 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 319 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 319 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 319 D HN 0.000 8.370 8.370 -0.000 0.000 0.683