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 1ow7_1_F DATA FIRST_RESID 2 DATA SEQUENCE TRELDELMAS LS 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 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 2 T C 0.000 174.700 174.700 -0.000 0.000 1.109 2 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 2 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 3 R N 1.479 121.979 120.500 -0.000 0.000 2.119 3 R HA 0.108 4.448 4.340 -0.000 0.000 0.222 3 R C 1.779 178.079 176.300 -0.000 0.000 1.088 3 R CA 1.276 57.376 56.100 -0.000 0.000 0.984 3 R CB 0.162 30.462 30.300 -0.000 0.000 0.884 3 R HN 0.430 8.700 8.270 -0.000 0.000 0.447 4 E N -0.034 120.166 120.200 -0.000 0.000 2.299 4 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 4 E C 1.614 178.214 176.600 -0.000 0.000 0.998 4 E CA 0.356 56.756 56.400 -0.000 0.000 0.851 4 E CB 0.172 29.872 29.700 -0.000 0.000 0.795 4 E HN 0.162 8.522 8.360 -0.000 0.000 0.492 5 L N 1.182 122.405 121.223 -0.000 0.000 2.270 5 L HA -0.021 4.319 4.340 -0.000 0.000 0.210 5 L C 1.388 178.258 176.870 -0.000 0.000 1.104 5 L CA 1.559 56.399 54.840 -0.000 0.000 0.804 5 L CB 0.165 42.224 42.059 -0.000 0.000 0.937 5 L HN -0.130 8.100 8.230 -0.000 0.000 0.450 6 D N -0.485 119.915 120.400 -0.000 0.000 2.289 6 D HA -0.101 4.539 4.640 -0.000 0.000 0.207 6 D C 1.847 178.147 176.300 -0.000 0.000 0.966 6 D CA 0.504 54.504 54.000 -0.000 0.000 0.868 6 D CB 0.218 41.018 40.800 -0.000 0.000 0.943 6 D HN 0.457 8.827 8.370 -0.000 0.000 0.514 7 E N 0.616 120.816 120.200 -0.000 0.000 2.110 7 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 7 E C 2.401 179.001 176.600 -0.000 0.000 0.988 7 E CA 0.432 56.832 56.400 -0.000 0.000 0.804 7 E CB -0.022 29.678 29.700 -0.000 0.000 0.745 7 E HN 0.366 8.726 8.360 -0.000 0.000 0.458 8 L N 0.179 121.402 121.223 -0.000 0.000 2.044 8 L HA -0.121 4.219 4.340 -0.000 0.000 0.205 8 L C 2.515 179.385 176.870 -0.000 0.000 1.075 8 L CA 0.744 55.584 54.840 -0.000 0.000 0.747 8 L CB -0.383 41.676 42.059 -0.000 0.000 0.903 8 L HN 0.114 8.344 8.230 -0.000 0.000 0.435 9 M N -0.350 119.250 119.600 -0.000 0.000 2.460 9 M HA -0.085 4.395 4.480 -0.000 0.000 0.263 9 M C 2.265 178.565 176.300 -0.000 0.000 1.071 9 M CA 1.337 56.637 55.300 -0.000 0.000 1.096 9 M CB -1.283 31.317 32.600 -0.000 0.000 1.408 9 M HN 0.283 8.573 8.290 -0.000 0.000 0.463 10 A N -1.050 121.770 122.820 -0.000 0.000 2.081 10 A HA 0.052 4.372 4.320 -0.000 0.000 0.214 10 A C 2.380 179.964 177.584 -0.000 0.000 1.158 10 A CA 0.924 52.961 52.037 -0.000 0.000 0.724 10 A CB -0.376 18.624 19.000 -0.000 0.000 0.826 10 A HN 0.401 8.551 8.150 -0.000 0.000 0.463 11 S N 0.217 115.917 115.700 -0.000 0.000 2.402 11 S HA -0.049 4.421 4.470 -0.000 0.000 0.229 11 S C 1.551 176.151 174.600 -0.000 0.000 1.021 11 S CA 1.159 59.359 58.200 -0.000 0.000 0.974 11 S CB -0.334 62.866 63.200 -0.000 0.000 0.800 11 S HN 0.553 8.863 8.310 -0.000 0.000 0.484 12 L N 1.177 122.400 121.223 -0.000 0.000 2.552 12 L HA 0.104 4.444 4.340 -0.000 0.000 0.227 12 L C 0.587 177.458 176.870 -0.000 0.000 1.146 12 L CA -0.158 54.682 54.840 -0.000 0.000 0.858 12 L CB -0.639 41.420 42.059 -0.000 0.000 0.969 12 L HN 0.157 8.387 8.230 -0.000 0.000 0.451 13 S N 0.000 115.700 115.700 -0.000 0.000 2.498 13 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 13 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 13 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 13 S HN 0.000 8.310 8.310 -0.000 0.000 0.517