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 1al1_1_A DATA FIRST_RESID 1 DATA SEQUENCE ELLKKLLEEL KG 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 4.350 4.350 -0.000 0.000 0.291 1 E C 0.000 176.600 176.600 -0.000 0.000 1.382 1 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 1 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 2 L N 0.394 121.617 121.223 -0.000 0.000 2.253 2 L HA 0.298 4.638 4.340 -0.000 0.000 0.205 2 L C 1.928 178.798 176.870 -0.000 0.000 1.078 2 L CA 0.697 55.537 54.840 -0.000 0.000 0.805 2 L CB 0.132 42.191 42.059 -0.000 0.000 0.963 2 L HN 0.303 8.533 8.230 -0.000 0.000 0.459 3 L N -0.005 121.218 121.223 -0.000 0.000 2.083 3 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 3 L C 2.480 179.350 176.870 -0.000 0.000 1.083 3 L CA 1.804 56.644 54.840 -0.000 0.000 0.752 3 L CB -0.649 41.410 42.059 -0.000 0.000 0.899 3 L HN 0.272 8.502 8.230 -0.000 0.000 0.433 4 K N -0.888 119.512 120.400 -0.000 0.000 1.985 4 K HA -0.188 4.132 4.320 -0.000 0.000 0.210 4 K C 2.280 178.880 176.600 -0.000 0.000 1.047 4 K CA 1.839 58.126 56.287 -0.000 0.000 0.932 4 K CB 0.020 32.520 32.500 -0.000 0.000 0.716 4 K HN 0.159 8.409 8.250 -0.000 0.000 0.439 5 K N 0.958 121.358 120.400 -0.000 0.000 1.985 5 K HA -0.158 4.162 4.320 -0.000 0.000 0.210 5 K C 2.127 178.727 176.600 -0.000 0.000 1.047 5 K CA 1.388 57.675 56.287 -0.000 0.000 0.932 5 K CB -1.004 31.496 32.500 -0.000 0.000 0.716 5 K HN 0.339 8.589 8.250 -0.000 0.000 0.439 6 L N 0.716 121.939 121.223 -0.000 0.000 1.997 6 L HA -0.155 4.185 4.340 -0.000 0.000 0.216 6 L C 2.253 179.123 176.870 -0.000 0.000 1.074 6 L CA 1.808 56.648 54.840 -0.000 0.000 0.763 6 L CB -0.522 41.537 42.059 -0.000 0.000 0.890 6 L HN 0.205 8.435 8.230 -0.000 0.000 0.434 7 L N -0.418 120.805 121.223 -0.000 0.000 2.129 7 L HA -0.253 4.087 4.340 -0.000 0.000 0.212 7 L C 2.536 179.406 176.870 -0.000 0.000 1.087 7 L CA 1.927 56.767 54.840 -0.000 0.000 0.757 7 L CB -0.510 41.549 42.059 -0.000 0.000 0.896 7 L HN 0.470 8.700 8.230 -0.000 0.000 0.434 8 E N -0.996 119.204 120.200 -0.000 0.000 2.285 8 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 8 E C 1.767 178.367 176.600 -0.000 0.000 0.997 8 E CA 0.676 57.076 56.400 -0.000 0.000 0.845 8 E CB 0.005 29.705 29.700 -0.000 0.000 0.782 8 E HN 0.441 8.801 8.360 -0.000 0.000 0.491 9 E N 0.212 120.412 120.200 -0.000 0.000 2.318 9 E HA 0.015 4.365 4.350 -0.000 0.000 0.193 9 E C 0.003 176.603 176.600 -0.000 0.000 0.998 9 E CA -0.136 56.264 56.400 -0.000 0.000 0.859 9 E CB 0.355 30.055 29.700 -0.000 0.000 0.812 9 E HN -0.014 8.346 8.360 -0.000 0.000 0.492 10 L N 1.270 122.493 121.223 -0.000 0.000 2.439 10 L HA 0.212 4.552 4.340 -0.000 0.000 0.269 10 L C 0.427 177.297 176.870 -0.000 0.000 1.179 10 L CA 0.478 55.318 54.840 -0.000 0.000 0.828 10 L CB 0.356 42.415 42.059 -0.000 0.000 1.106 10 L HN -0.100 8.130 8.230 -0.000 0.000 0.467 11 K N 3.123 123.523 120.400 -0.000 0.000 2.355 11 K HA 0.531 4.851 4.320 -0.000 0.000 0.270 11 K C 0.809 177.409 176.600 -0.000 0.000 1.003 11 K CA 0.025 56.312 56.287 -0.000 0.000 0.957 11 K CB -0.892 31.608 32.500 -0.000 0.000 0.939 11 K HN 1.202 9.452 8.250 -0.000 0.000 0.482 12 G N 0.000 108.800 108.800 -0.000 0.000 5.446 12 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 12 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 12 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 12 G HN 0.000 8.290 8.290 -0.000 0.000 0.925