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 2b9i_1_C DATA FIRST_RESID 25 DATA SEQUENCE SLQNRNTKNL SLDI 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 25 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 25 S C 0.000 174.600 174.600 -0.000 0.000 1.055 25 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 25 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 26 L N 2.832 124.055 121.223 -0.000 0.000 2.910 26 L HA 0.268 4.608 4.340 -0.000 0.000 0.252 26 L C 2.494 179.364 176.870 -0.000 0.000 1.195 26 L CA 0.825 55.665 54.840 -0.000 0.000 1.003 26 L CB -0.378 41.681 42.059 -0.000 0.000 1.328 26 L HN 0.957 9.187 8.230 -0.000 0.000 0.540 27 Q N 0.096 119.896 119.800 -0.000 0.000 2.152 27 Q HA -0.307 4.033 4.340 -0.000 0.000 0.206 27 Q C 1.767 177.767 176.000 -0.000 0.000 0.985 27 Q CA 2.171 57.974 55.803 -0.000 0.000 0.863 27 Q CB -1.675 27.063 28.738 -0.000 0.000 0.904 27 Q HN 0.752 9.022 8.270 -0.000 0.000 0.422 28 N N 0.406 119.106 118.700 -0.000 0.000 2.588 28 N HA -0.139 4.601 4.740 -0.000 0.000 0.190 28 N C 1.859 177.369 175.510 -0.000 0.000 1.094 28 N CA 1.408 54.458 53.050 -0.000 0.000 0.921 28 N CB -0.392 38.095 38.487 -0.000 0.000 0.959 28 N HN 0.737 9.117 8.380 -0.000 0.000 0.448 29 R N -0.313 120.187 120.500 -0.000 0.000 2.365 29 R HA 0.120 4.460 4.340 -0.000 0.000 0.223 29 R C 0.445 176.745 176.300 -0.000 0.000 0.899 29 R CA -0.230 55.870 56.100 -0.000 0.000 1.059 29 R CB -0.227 30.073 30.300 -0.000 0.000 1.086 29 R HN 0.474 8.744 8.270 -0.000 0.000 0.522 30 N N 0.824 119.524 118.700 -0.000 0.000 3.127 30 N HA -0.037 4.703 4.740 -0.000 0.000 0.317 30 N C 0.888 176.398 175.510 -0.000 0.000 1.242 30 N CA 0.391 53.441 53.050 -0.000 0.000 1.203 30 N CB 0.470 38.957 38.487 -0.000 0.000 1.462 30 N HN 0.370 8.750 8.380 -0.000 0.000 0.546 31 T N 0.353 114.907 114.554 -0.000 0.000 2.802 31 T HA -0.209 4.141 4.350 -0.000 0.000 0.269 31 T C 1.515 176.215 174.700 -0.000 0.000 1.062 31 T CA 1.377 63.477 62.100 -0.000 0.000 1.133 31 T CB -0.113 68.755 68.868 -0.000 0.000 0.852 31 T HN 0.399 8.639 8.240 -0.000 0.000 0.485 32 K N 0.893 121.293 120.400 -0.000 0.000 2.397 32 K HA 0.140 4.460 4.320 -0.000 0.000 0.202 32 K C -0.012 176.588 176.600 -0.000 0.000 1.022 32 K CA -0.124 56.163 56.287 -0.000 0.000 1.141 32 K CB 0.475 32.975 32.500 -0.000 0.000 0.857 32 K HN 0.326 8.576 8.250 -0.000 0.000 0.514 33 N N 1.623 120.323 118.700 -0.000 0.000 2.714 33 N HA -0.209 4.531 4.740 -0.000 0.000 0.252 33 N C -0.636 174.874 175.510 -0.000 0.000 1.014 33 N CA 0.745 53.795 53.050 -0.000 0.000 0.735 33 N CB -1.689 36.798 38.487 -0.000 0.000 0.924 33 N HN 0.290 8.670 8.380 -0.000 0.000 0.540 34 L N 0.341 121.564 121.223 -0.000 0.000 2.453 34 L HA 0.159 4.499 4.340 -0.000 0.000 0.272 34 L C 1.302 178.172 176.870 -0.000 0.000 1.182 34 L CA 0.239 55.079 54.840 -0.000 0.000 0.858 34 L CB 0.673 42.732 42.059 -0.000 0.000 1.120 34 L HN 0.390 8.620 8.230 -0.000 0.000 0.474 35 S N 4.015 119.715 115.700 -0.000 0.000 2.704 35 S HA 0.858 5.327 4.470 -0.000 0.000 0.296 35 S C -0.973 173.627 174.600 -0.000 0.000 1.138 35 S CA -0.919 57.281 58.200 -0.000 0.000 0.875 35 S CB 1.950 65.150 63.200 -0.000 0.000 1.151 35 S HN 0.464 8.774 8.310 -0.000 0.000 0.500 36 L N 0.579 121.802 121.223 -0.000 0.000 2.505 36 L HA 0.526 4.866 4.340 -0.000 0.000 0.266 36 L C -0.642 176.228 176.870 -0.000 0.000 0.954 36 L CA -0.528 54.312 54.840 -0.000 0.000 0.852 36 L CB 1.927 43.986 42.059 -0.000 0.000 1.282 36 L HN 1.000 9.230 8.230 -0.000 0.000 0.403 37 D N 5.176 125.576 120.400 -0.000 0.000 2.402 37 D HA 0.578 5.218 4.640 -0.000 0.000 0.235 37 D C -0.084 176.216 176.300 -0.000 0.000 1.226 37 D CA 0.076 54.076 54.000 -0.000 0.000 0.918 37 D CB 0.322 41.122 40.800 -0.000 0.000 1.043 37 D HN 0.384 8.754 8.370 -0.000 0.000 0.506 38 I N 0.000 120.570 120.570 -0.000 0.000 2.984 38 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 38 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 38 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 38 I HN 0.000 8.210 8.210 -0.000 0.000 0.494