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 2a3i_1_B DATA FIRST_RESID 1430 DATA SEQUENCE QQKSLLQQLL TE 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 1430 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 1430 Q C 0.000 176.000 176.000 -0.000 0.000 1.003 1430 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 1430 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 1431 Q N 0.710 120.510 119.800 -0.000 0.000 2.304 1431 Q HA 0.521 4.861 4.340 -0.000 0.000 0.270 1431 Q C -1.329 174.671 176.000 -0.000 0.000 1.035 1431 Q CA 0.076 55.879 55.803 -0.000 0.000 0.781 1431 Q CB 1.486 30.224 28.738 -0.000 0.000 1.261 1431 Q HN 0.651 8.921 8.270 -0.000 0.000 0.444 1432 K N 1.673 122.073 120.400 -0.000 0.000 6.203 1432 K HA -0.178 4.142 4.320 -0.000 0.000 0.219 1432 K C -1.135 175.465 176.600 -0.000 0.000 1.545 1432 K CA 0.434 56.721 56.287 -0.000 0.000 0.759 1432 K CB -1.750 30.750 32.500 -0.000 0.000 0.651 1432 K HN 1.317 9.567 8.250 -0.000 0.000 0.535 1433 S N 0.407 116.107 115.700 -0.000 0.000 3.131 1433 S HA -0.104 4.366 4.470 -0.000 0.000 0.767 1433 S C 0.755 175.355 174.600 -0.000 0.000 0.744 1433 S CA 0.688 58.888 58.200 -0.000 0.000 1.466 1433 S CB -0.739 62.461 63.200 -0.000 0.000 1.035 1433 S HN 0.478 8.788 8.310 -0.000 0.000 0.730 1434 L N 4.344 125.567 121.223 -0.000 0.000 2.043 1434 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 1434 L C 2.503 179.373 176.870 -0.000 0.000 1.075 1434 L CA 1.656 56.496 54.840 -0.000 0.000 0.752 1434 L CB -0.473 41.586 42.059 -0.000 0.000 0.891 1434 L HN 0.687 8.917 8.230 -0.000 0.000 0.432 1435 L N -0.402 120.821 121.223 -0.000 0.000 2.012 1435 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 1435 L C 2.751 179.621 176.870 -0.000 0.000 1.073 1435 L CA 1.798 56.638 54.840 -0.000 0.000 0.748 1435 L CB -0.646 41.413 42.059 -0.000 0.000 0.891 1435 L HN 0.264 8.494 8.230 -0.000 0.000 0.431 1436 Q N -1.380 118.420 119.800 -0.000 0.000 2.084 1436 Q HA -0.265 4.075 4.340 -0.000 0.000 0.202 1436 Q C 2.218 178.218 176.000 -0.000 0.000 0.978 1436 Q CA 1.756 57.559 55.803 -0.000 0.000 0.844 1436 Q CB -0.187 28.551 28.738 -0.000 0.000 0.898 1436 Q HN 0.613 8.883 8.270 -0.000 0.000 0.426 1437 Q N 0.393 120.193 119.800 -0.000 0.000 2.030 1437 Q HA -0.165 4.175 4.340 -0.000 0.000 0.204 1437 Q C 2.222 178.222 176.000 -0.000 0.000 0.986 1437 Q CA 1.215 57.018 55.803 -0.000 0.000 0.843 1437 Q CB -0.203 28.535 28.738 -0.000 0.000 0.904 1437 Q HN 0.370 8.640 8.270 -0.000 0.000 0.420 1438 L N 0.337 121.560 121.223 -0.000 0.000 2.079 1438 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 1438 L C 2.185 179.055 176.870 -0.000 0.000 1.081 1438 L CA 0.909 55.749 54.840 -0.000 0.000 0.752 1438 L CB -0.284 41.775 42.059 -0.000 0.000 0.896 1438 L HN 0.252 8.482 8.230 -0.000 0.000 0.433 1439 L N -0.944 120.279 121.223 -0.000 0.000 2.418 1439 L HA -0.055 4.285 4.340 -0.000 0.000 0.218 1439 L C 1.973 178.843 176.870 -0.000 0.000 1.125 1439 L CA 1.209 56.049 54.840 -0.000 0.000 0.835 1439 L CB -0.315 41.744 42.059 -0.000 0.000 0.953 1439 L HN 0.421 8.651 8.230 -0.000 0.000 0.454 1440 T N -5.752 108.802 114.554 -0.000 0.000 3.043 1440 T HA 0.119 4.469 4.350 -0.000 0.000 0.272 1440 T C 0.713 175.413 174.700 -0.000 0.000 0.990 1440 T CA -0.447 61.653 62.100 -0.000 0.000 0.897 1440 T CB 0.321 69.189 68.868 -0.000 0.000 1.111 1440 T HN 0.074 8.314 8.240 -0.000 0.000 0.529 1441 E N 0.000 120.200 120.200 -0.000 0.000 2.725 1441 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 1441 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 1441 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 1441 E HN 0.000 8.360 8.360 -0.000 0.000 0.440