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 3e7c_1_D DATA FIRST_RESID 742 DATA SEQUENCE NALLRYLLDK 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 742 N HA 0.000 nan 4.740 nan 0.000 0.220 742 N C 0.000 175.531 175.510 0.035 0.000 1.280 742 N CA 0.000 53.064 53.050 0.023 0.000 0.885 742 N CB 0.000 38.498 38.487 0.019 0.000 1.341 743 A N 0.619 123.462 122.820 0.038 0.000 1.898 743 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 743 A C 2.005 179.649 177.584 0.101 0.000 1.181 743 A CA 1.439 53.509 52.037 0.054 0.000 0.620 743 A CB -0.361 18.658 19.000 0.031 0.000 0.819 743 A HN 0.203 nan 8.150 nan 0.000 0.442 744 L N -1.468 119.814 121.223 0.099 0.000 2.027 744 L HA -0.020 4.320 4.340 -0.000 0.000 0.206 744 L C 2.242 179.196 176.870 0.139 0.000 1.074 744 L CA 1.332 56.272 54.840 0.166 0.000 0.745 744 L CB -1.420 40.711 42.059 0.120 0.000 0.898 744 L HN 0.230 nan 8.230 nan 0.000 0.433 745 L N 0.104 121.370 121.223 0.072 0.000 2.013 745 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 745 L C 2.866 179.754 176.870 0.030 0.000 1.073 745 L CA 1.806 56.667 54.840 0.035 0.000 0.753 745 L CB -0.760 41.313 42.059 0.022 0.000 0.890 745 L HN 0.334 nan 8.230 nan 0.000 0.432 746 R N -1.981 118.551 120.500 0.053 0.000 2.080 746 R HA -0.272 4.068 4.340 -0.000 0.000 0.236 746 R C 2.425 178.771 176.300 0.076 0.000 1.137 746 R CA 2.048 58.179 56.100 0.053 0.000 0.943 746 R CB -0.758 29.576 30.300 0.057 0.000 0.846 746 R HN 0.519 nan 8.270 nan 0.000 0.431 747 Y N 1.362 121.662 120.300 -0.000 0.000 2.069 747 Y HA -0.273 4.277 4.550 -0.000 0.000 0.278 747 Y C 1.825 177.725 175.900 -0.000 0.000 1.175 747 Y CA 1.943 60.043 58.100 -0.000 0.000 1.134 747 Y CB -0.609 37.851 38.460 -0.000 0.000 0.965 747 Y HN 0.083 nan 8.280 nan 0.000 0.498 748 L N -0.648 120.379 121.223 -0.328 0.000 2.083 748 L HA -0.242 4.098 4.340 -0.000 0.000 0.209 748 L C 2.575 179.292 176.870 -0.255 0.000 1.083 748 L CA 1.308 55.904 54.840 -0.408 0.000 0.752 748 L CB -0.563 41.392 42.059 -0.173 0.000 0.899 748 L HN 0.328 nan 8.230 nan 0.000 0.433 749 L N -0.666 120.473 121.223 -0.139 0.000 2.068 749 L HA -0.141 4.199 4.340 -0.000 0.000 0.204 749 L C 1.844 178.665 176.870 -0.082 0.000 1.076 749 L CA 0.854 55.641 54.840 -0.087 0.000 0.753 749 L CB -0.282 41.751 42.059 -0.044 0.000 0.910 749 L HN 0.178 nan 8.230 nan 0.000 0.439 750 D N 0.284 120.644 120.400 -0.066 0.000 2.338 750 D HA -0.036 4.604 4.640 -0.000 0.000 0.239 750 D C 0.698 176.969 176.300 -0.048 0.000 1.095 750 D CA 0.303 54.283 54.000 -0.033 0.000 0.888 750 D CB 0.156 40.964 40.800 0.012 0.000 0.899 750 D HN 0.127 nan 8.370 nan 0.000 0.525 751 K N 0.000 120.326 120.400 -0.123 0.000 2.780 751 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 751 K CA 0.000 56.213 56.287 -0.124 0.000 0.838 751 K CB 0.000 32.345 32.500 -0.259 0.000 1.064 751 K HN 0.000 nan 8.250 nan 0.000 0.543