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_F 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 0.114 115.814 115.700 -0.000 0.000 2.387 3 S HA -0.196 4.274 4.470 -0.000 0.000 0.230 3 S C 1.563 176.163 174.600 -0.000 0.000 1.035 3 S CA 1.977 60.177 58.200 -0.000 0.000 1.014 3 S CB -0.154 63.046 63.200 -0.000 0.000 0.836 3 S HN 0.546 8.856 8.310 -0.000 0.000 0.466 4 E N 0.429 120.629 120.200 -0.000 0.000 2.106 4 E HA -0.092 4.258 4.350 -0.000 0.000 0.192 4 E C 2.111 178.711 176.600 -0.000 0.000 0.984 4 E CA 0.958 57.358 56.400 -0.000 0.000 0.806 4 E CB -0.467 29.233 29.700 -0.000 0.000 0.750 4 E HN 0.513 8.873 8.360 -0.000 0.000 0.458 5 L N 2.030 123.253 121.223 -0.000 0.000 2.093 5 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 5 L C 1.600 178.470 176.870 -0.000 0.000 1.085 5 L CA 1.801 56.641 54.840 -0.000 0.000 0.755 5 L CB -0.318 41.741 42.059 -0.000 0.000 0.904 5 L HN -0.081 8.149 8.230 -0.000 0.000 0.435 6 D N -0.634 119.766 120.400 -0.000 0.000 2.178 6 D HA -0.142 4.498 4.640 -0.000 0.000 0.202 6 D C 2.193 178.493 176.300 -0.000 0.000 0.974 6 D CA 0.873 54.873 54.000 -0.000 0.000 0.841 6 D CB -0.032 40.768 40.800 -0.000 0.000 0.953 6 D HN 0.410 8.780 8.370 -0.000 0.000 0.478 7 R N 0.183 120.683 120.500 -0.000 0.000 2.148 7 R HA 0.000 4.340 4.340 -0.000 0.000 0.227 7 R C 2.420 178.720 176.300 -0.000 0.000 1.103 7 R CA 0.353 56.453 56.100 -0.000 0.000 0.983 7 R CB -0.075 30.225 30.300 -0.000 0.000 0.874 7 R HN 0.220 8.490 8.270 -0.000 0.000 0.451 8 L N 0.256 121.479 121.223 -0.000 0.000 2.007 8 L HA -0.136 4.204 4.340 -0.000 0.000 0.205 8 L C 2.328 179.198 176.870 -0.000 0.000 1.073 8 L CA 1.064 55.904 54.840 -0.000 0.000 0.744 8 L CB -0.508 41.551 42.059 -0.000 0.000 0.898 8 L HN 0.109 8.339 8.230 -0.000 0.000 0.435 9 L N -0.328 120.895 121.223 -0.000 0.000 2.051 9 L HA -0.296 4.044 4.340 -0.000 0.000 0.214 9 L C 2.585 179.455 176.870 -0.000 0.000 1.076 9 L CA 1.378 56.218 54.840 -0.000 0.000 0.758 9 L CB -0.627 41.432 42.059 -0.000 0.000 0.890 9 L HN 0.291 8.521 8.230 -0.000 0.000 0.433 10 L N -0.344 120.879 121.223 -0.000 0.000 2.042 10 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 10 L C 2.635 179.505 176.870 -0.000 0.000 1.076 10 L CA 1.686 56.526 54.840 -0.000 0.000 0.749 10 L CB -0.553 41.506 42.059 -0.000 0.000 0.893 10 L HN 0.401 8.631 8.230 -0.000 0.000 0.432 11 E N 0.510 120.710 120.200 -0.000 0.000 2.209 11 E HA -0.226 4.124 4.350 -0.000 0.000 0.196 11 E C 2.262 178.862 176.600 -0.000 0.000 0.993 11 E CA 0.909 57.309 56.400 -0.000 0.000 0.819 11 E CB 0.018 29.718 29.700 -0.000 0.000 0.745 11 E HN 0.499 8.859 8.360 -0.000 0.000 0.477 12 L N 0.738 121.961 121.223 -0.000 0.000 2.270 12 L HA -0.009 4.331 4.340 -0.000 0.000 0.210 12 L C 1.113 177.983 176.870 -0.000 0.000 1.104 12 L CA -0.159 54.681 54.840 -0.000 0.000 0.804 12 L CB -0.271 41.788 42.059 -0.000 0.000 0.937 12 L HN 0.113 8.343 8.230 -0.000 0.000 0.450 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