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 2b1j_1_D DATA FIRST_RESID 2 DATA SEQUENCE GDSILSQAEI DALLN 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 2 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.900 174.900 -0.000 0.000 0.946 2 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 3 D N 0.096 120.496 120.400 -0.000 0.000 1.944 3 D HA 0.092 4.732 4.640 -0.000 0.000 0.262 3 D C 1.448 177.748 176.300 -0.000 0.000 1.127 3 D CA 0.644 54.644 54.000 -0.000 0.000 0.957 3 D CB -0.054 40.746 40.800 -0.000 0.000 1.227 3 D HN 0.051 8.421 8.370 -0.000 0.000 0.483 4 S N -1.285 114.415 115.700 -0.000 0.000 2.460 4 S HA 0.270 4.740 4.470 -0.000 0.000 0.185 4 S C 0.700 175.300 174.600 -0.000 0.000 0.908 4 S CA -0.239 57.961 58.200 -0.000 0.000 0.894 4 S CB -0.025 63.175 63.200 -0.000 0.000 0.855 4 S HN 0.491 8.801 8.310 -0.000 0.000 0.574 5 I N 1.265 121.835 120.570 -0.000 0.000 2.649 5 I HA 0.373 4.543 4.170 -0.000 0.000 0.289 5 I C -2.103 174.013 176.117 -0.000 0.000 1.222 5 I CA -0.790 60.510 61.300 -0.000 0.000 1.046 5 I CB 1.845 39.845 38.000 -0.000 0.000 1.272 5 I HN 0.258 8.468 8.210 -0.000 0.000 0.425 6 L N 7.040 128.263 121.223 -0.000 0.000 2.261 6 L HA 0.376 4.716 4.340 -0.000 0.000 0.289 6 L C 0.530 177.400 176.870 -0.000 0.000 1.059 6 L CA 0.289 55.129 54.840 -0.000 0.000 0.816 6 L CB 1.253 43.312 42.059 -0.000 0.000 1.191 6 L HN 0.688 8.918 8.230 -0.000 0.000 0.431 7 S N 2.034 117.734 115.700 -0.000 0.000 2.580 7 S HA -0.021 4.449 4.470 -0.000 0.000 0.261 7 S C 1.024 175.624 174.600 -0.000 0.000 1.366 7 S CA -0.224 57.976 58.200 -0.000 0.000 0.996 7 S CB 0.576 63.776 63.200 -0.000 0.000 0.902 7 S HN 0.637 8.947 8.310 -0.000 0.000 0.566 8 Q N 1.289 121.089 119.800 -0.000 0.000 2.181 8 Q HA -0.076 4.264 4.340 -0.000 0.000 0.205 8 Q C 2.174 178.174 176.000 -0.000 0.000 0.980 8 Q CA 2.234 58.037 55.803 -0.000 0.000 0.862 8 Q CB -1.108 27.630 28.738 -0.000 0.000 0.905 8 Q HN 0.904 9.174 8.270 -0.000 0.000 0.429 9 A N 0.424 123.244 122.820 -0.000 0.000 1.873 9 A HA -0.208 4.112 4.320 -0.000 0.000 0.215 9 A C 1.895 179.479 177.584 -0.000 0.000 1.186 9 A CA 1.622 53.659 52.037 -0.000 0.000 0.616 9 A CB -0.626 18.374 19.000 -0.000 0.000 0.823 9 A HN 0.558 8.708 8.150 -0.000 0.000 0.442 10 E N -0.176 120.024 120.200 -0.000 0.000 2.160 10 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 10 E C 1.844 178.444 176.600 -0.000 0.000 0.991 10 E CA 1.185 57.585 56.400 -0.000 0.000 0.810 10 E CB -0.355 29.345 29.700 -0.000 0.000 0.742 10 E HN 0.726 9.086 8.360 -0.000 0.000 0.466 11 I N 1.569 122.139 120.570 -0.000 0.000 2.162 11 I HA -0.233 3.937 4.170 -0.000 0.000 0.238 11 I C 1.855 177.972 176.117 -0.000 0.000 1.076 11 I CA 0.997 62.297 61.300 -0.000 0.000 1.353 11 I CB -0.408 37.592 38.000 -0.000 0.000 1.063 11 I HN -0.023 8.187 8.210 -0.000 0.000 0.408 12 D N 1.523 121.923 120.400 -0.000 0.000 2.157 12 D HA -0.233 4.407 4.640 -0.000 0.000 0.191 12 D C 2.143 178.443 176.300 -0.000 0.000 1.004 12 D CA 1.877 55.877 54.000 -0.000 0.000 0.854 12 D CB -0.351 40.449 40.800 -0.000 0.000 0.936 12 D HN 0.408 8.778 8.370 -0.000 0.000 0.446 13 A N 0.724 123.544 122.820 -0.000 0.000 1.832 13 A HA -0.117 4.203 4.320 -0.000 0.000 0.214 13 A C 2.144 179.728 177.584 -0.000 0.000 1.200 13 A CA 1.270 53.307 52.037 -0.000 0.000 0.610 13 A CB -1.041 17.959 19.000 -0.000 0.000 0.842 13 A HN 0.225 8.375 8.150 -0.000 0.000 0.444 14 L N -0.959 120.264 121.223 -0.000 0.000 2.082 14 L HA -0.162 4.178 4.340 -0.000 0.000 0.223 14 L C 0.662 177.532 176.870 -0.000 0.000 1.086 14 L CA 1.824 56.664 54.840 -0.000 0.000 0.793 14 L CB -0.493 41.566 42.059 -0.000 0.000 0.896 14 L HN 0.416 8.646 8.230 -0.000 0.000 0.441 15 L N -1.988 119.235 121.223 -0.000 0.000 2.309 15 L HA 0.352 4.692 4.340 -0.000 0.000 0.261 15 L C 0.402 177.272 176.870 -0.000 0.000 1.021 15 L CA -0.862 53.977 54.840 -0.000 0.000 0.823 15 L CB 1.416 43.475 42.059 -0.000 0.000 1.366 15 L HN 0.298 8.528 8.230 -0.000 0.000 0.423 16 N N 0.000 118.700 118.700 -0.000 0.000 0.000 16 N HA 0.000 4.740 4.740 -0.000 0.000 0.000 16 N CA 0.000 53.050 53.050 -0.000 0.000 0.000 16 N CB 0.000 38.487 38.487 -0.000 0.000 0.000 16 N HN 0.000 8.380 8.380 -0.000 0.000 0.000