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 2ao6_1_B DATA FIRST_RESID 741 DATA SEQUENCE GNAALRYLLG A 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 741 G HA2 0.000 nan 3.960 nan 0.000 0.244 741 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 741 G C 0.000 174.909 174.900 0.015 0.000 0.946 741 G CA 0.000 45.107 45.100 0.012 0.000 0.502 742 N N 1.193 119.904 118.700 0.017 0.000 2.466 742 N HA 0.395 5.135 4.740 0.000 0.000 0.263 742 N C 1.663 177.191 175.510 0.031 0.000 1.178 742 N CA 0.384 53.447 53.050 0.021 0.000 0.983 742 N CB 0.709 39.208 38.487 0.021 0.000 1.331 742 N HN 0.688 nan 8.380 nan 0.000 0.500 743 A N 3.693 126.528 122.820 0.026 0.000 1.869 743 A HA -0.272 4.048 4.320 0.000 0.000 0.218 743 A C 2.256 179.876 177.584 0.059 0.000 1.203 743 A CA 2.132 54.188 52.037 0.032 0.000 0.638 743 A CB -1.155 17.850 19.000 0.009 0.000 0.831 743 A HN 0.741 nan 8.150 nan 0.000 0.450 744 A N -1.135 121.715 122.820 0.049 0.000 1.933 744 A HA -0.025 4.295 4.320 0.000 0.000 0.218 744 A C 2.170 179.825 177.584 0.118 0.000 1.175 744 A CA 1.838 53.923 52.037 0.080 0.000 0.628 744 A CB -0.572 18.457 19.000 0.049 0.000 0.814 744 A HN 0.718 nan 8.150 nan 0.000 0.444 745 L N -0.519 120.749 121.223 0.074 0.000 2.027 745 L HA -0.049 4.291 4.340 0.000 0.000 0.206 745 L C 2.392 179.299 176.870 0.061 0.000 1.074 745 L CA 2.303 57.178 54.840 0.058 0.000 0.745 745 L CB -0.588 41.492 42.059 0.035 0.000 0.898 745 L HN 0.366 nan 8.230 nan 0.000 0.433 746 R N -1.371 119.170 120.500 0.069 0.000 2.105 746 R HA -0.271 4.069 4.340 0.000 0.000 0.239 746 R C 2.218 178.572 176.300 0.091 0.000 1.135 746 R CA 1.908 58.046 56.100 0.063 0.000 0.967 746 R CB -1.206 29.131 30.300 0.061 0.000 0.861 746 R HN 0.547 nan 8.270 nan 0.000 0.442 747 Y N 0.495 120.795 120.300 -0.000 0.000 2.145 747 Y HA -0.143 4.407 4.550 -0.000 0.000 0.286 747 Y C 1.750 177.650 175.900 -0.000 0.000 1.145 747 Y CA 1.925 60.025 58.100 -0.000 0.000 1.148 747 Y CB -0.367 38.093 38.460 -0.000 0.000 0.981 747 Y HN 0.065 nan 8.280 nan 0.000 0.507 748 L N -0.793 120.388 121.223 -0.071 0.000 2.083 748 L HA -0.214 4.126 4.340 0.000 0.000 0.209 748 L C 2.399 179.186 176.870 -0.138 0.000 1.083 748 L CA 1.109 55.858 54.840 -0.151 0.000 0.752 748 L CB -0.711 41.331 42.059 -0.029 0.000 0.899 748 L HN 0.307 nan 8.230 nan 0.000 0.433 749 L N 0.132 121.310 121.223 -0.074 0.000 2.056 749 L HA -0.050 4.290 4.340 0.000 0.000 0.207 749 L C 2.111 178.936 176.870 -0.075 0.000 1.078 749 L CA 1.985 56.792 54.840 -0.056 0.000 0.749 749 L CB -0.742 41.304 42.059 -0.022 0.000 0.901 749 L HN 0.117 nan 8.230 nan 0.000 0.433 750 G N -1.523 107.222 108.800 -0.091 0.000 3.088 750 G HA2 0.381 4.341 3.960 0.000 0.000 0.217 750 G HA3 0.381 4.341 3.960 0.000 0.000 0.217 750 G C 0.603 175.414 174.900 -0.148 0.000 1.159 750 G CA 0.343 45.393 45.100 -0.084 0.000 0.760 750 G HN 0.577 nan 8.290 nan 0.000 0.550 751 A N 0.000 122.660 122.820 -0.267 0.000 0.000 751 A HA 0.000 4.320 4.320 0.000 0.000 0.000 751 A CA 0.000 51.835 52.037 -0.337 0.000 0.000 751 A CB 0.000 18.639 19.000 -0.601 0.000 0.000 751 A HN 0.000 nan 8.150 nan 0.000 0.000