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 1ow8_1_D DATA FIRST_RESID 2 DATA SEQUENCE LSELDRLLLE LN 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 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 2 L C 0.000 176.870 176.870 -0.000 0.000 1.165 2 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 2 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 3 S N -0.122 115.578 115.700 -0.000 0.000 2.399 3 S HA -0.126 4.344 4.470 -0.000 0.000 0.231 3 S C 1.483 176.083 174.600 -0.000 0.000 1.022 3 S CA 1.584 59.784 58.200 -0.000 0.000 0.983 3 S CB -0.133 63.068 63.200 -0.000 0.000 0.803 3 S HN 0.505 8.815 8.310 -0.000 0.000 0.480 4 E N 0.751 120.951 120.200 -0.000 0.000 2.072 4 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 4 E C 2.109 178.709 176.600 -0.000 0.000 0.985 4 E CA 1.090 57.490 56.400 -0.000 0.000 0.801 4 E CB -0.508 29.192 29.700 -0.000 0.000 0.750 4 E HN 0.527 8.887 8.360 -0.000 0.000 0.452 5 L N 2.097 123.320 121.223 -0.000 0.000 2.083 5 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 5 L C 1.605 178.475 176.870 -0.000 0.000 1.083 5 L CA 1.824 56.664 54.840 -0.000 0.000 0.752 5 L CB -0.344 41.715 42.059 -0.000 0.000 0.899 5 L HN -0.070 8.160 8.230 -0.000 0.000 0.433 6 D N -0.668 119.732 120.400 -0.000 0.000 2.178 6 D HA -0.143 4.497 4.640 -0.000 0.000 0.202 6 D C 2.179 178.479 176.300 -0.000 0.000 0.974 6 D CA 0.821 54.821 54.000 -0.000 0.000 0.841 6 D CB -0.026 40.774 40.800 -0.000 0.000 0.953 6 D HN 0.419 8.789 8.370 -0.000 0.000 0.478 7 R N 0.115 120.615 120.500 -0.000 0.000 2.148 7 R HA 0.010 4.350 4.340 -0.000 0.000 0.223 7 R C 2.336 178.636 176.300 -0.000 0.000 1.088 7 R CA 0.309 56.409 56.100 -0.000 0.000 0.985 7 R CB -0.004 30.296 30.300 -0.000 0.000 0.880 7 R HN 0.211 8.481 8.270 -0.000 0.000 0.451 8 L N 0.212 121.435 121.223 -0.000 0.000 2.013 8 L HA -0.126 4.214 4.340 -0.000 0.000 0.204 8 L C 2.301 179.171 176.870 -0.000 0.000 1.081 8 L CA 1.014 55.854 54.840 -0.000 0.000 0.751 8 L CB -0.642 41.417 42.059 -0.000 0.000 0.901 8 L HN 0.083 8.313 8.230 -0.000 0.000 0.440 9 L N -0.186 121.037 121.223 -0.000 0.000 2.085 9 L HA -0.332 4.008 4.340 -0.000 0.000 0.218 9 L C 2.595 179.465 176.870 -0.000 0.000 1.080 9 L CA 1.471 56.311 54.840 -0.000 0.000 0.776 9 L CB -0.739 41.320 42.059 -0.000 0.000 0.891 9 L HN 0.312 8.542 8.230 -0.000 0.000 0.437 10 L N -0.676 120.547 121.223 -0.000 0.000 2.079 10 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 10 L C 2.499 179.369 176.870 -0.000 0.000 1.081 10 L CA 1.377 56.217 54.840 -0.000 0.000 0.752 10 L CB -0.519 41.540 42.059 -0.000 0.000 0.896 10 L HN 0.343 8.573 8.230 -0.000 0.000 0.433 11 E N -0.077 120.123 120.200 -0.000 0.000 2.265 11 E HA -0.205 4.145 4.350 -0.000 0.000 0.196 11 E C 2.286 178.886 176.600 -0.000 0.000 0.996 11 E CA 0.796 57.196 56.400 -0.000 0.000 0.832 11 E CB 0.037 29.737 29.700 -0.000 0.000 0.756 11 E HN 0.489 8.849 8.360 -0.000 0.000 0.491 12 L N 0.658 121.881 121.223 -0.000 0.000 2.095 12 L HA -0.066 4.274 4.340 -0.000 0.000 0.204 12 L C 1.090 177.960 176.870 -0.000 0.000 1.080 12 L CA -0.014 54.826 54.840 -0.000 0.000 0.759 12 L CB -0.375 41.684 42.059 -0.000 0.000 0.914 12 L HN 0.100 8.330 8.230 -0.000 0.000 0.439 13 N N 0.000 118.700 118.700 -0.000 0.000 1.763 13 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 13 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 13 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 13 N HN 0.000 8.380 8.380 -0.000 0.000 0.667