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 2q7j_1_B DATA FIRST_RESID 741 DATA SEQUENCE ENALLRYLLD KDD 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 E HA 0.000 nan 4.350 nan 0.000 0.291 741 E C 0.000 176.609 176.600 0.015 0.000 1.382 741 E CA 0.000 56.407 56.400 0.012 0.000 0.976 741 E CB 0.000 nan 29.700 nan 0.000 0.812 742 N N 1.388 120.099 118.700 0.018 0.000 2.421 742 N HA 0.392 5.132 4.740 0.000 0.000 0.260 742 N C 1.349 176.879 175.510 0.033 0.000 1.173 742 N CA 0.562 53.626 53.050 0.022 0.000 0.960 742 N CB 1.050 39.550 38.487 0.021 0.000 1.273 742 N HN 0.795 nan 8.380 nan 0.000 0.497 743 A N 4.106 126.945 122.820 0.032 0.000 1.877 743 A HA -0.123 4.197 4.320 0.000 0.000 0.216 743 A C 2.606 180.236 177.584 0.076 0.000 1.186 743 A CA 2.113 54.175 52.037 0.043 0.000 0.620 743 A CB -1.052 17.960 19.000 0.020 0.000 0.822 743 A HN 0.596 nan 8.150 nan 0.000 0.443 744 L N -0.983 120.279 121.223 0.065 0.000 2.046 744 L HA 0.070 4.410 4.340 0.000 0.000 0.208 744 L C 2.680 179.633 176.870 0.137 0.000 1.077 744 L CA 2.535 57.438 54.840 0.105 0.000 0.747 744 L CB -1.711 40.386 42.059 0.064 0.000 0.896 744 L HN 0.511 nan 8.230 nan 0.000 0.432 745 L N -0.601 120.670 121.223 0.080 0.000 2.056 745 L HA -0.090 4.250 4.340 0.000 0.000 0.207 745 L C 2.786 179.686 176.870 0.051 0.000 1.078 745 L CA 2.308 57.181 54.840 0.055 0.000 0.749 745 L CB -0.703 41.376 42.059 0.033 0.000 0.901 745 L HN 0.567 nan 8.230 nan 0.000 0.433 746 R N -1.358 119.179 120.500 0.062 0.000 2.081 746 R HA -0.266 4.074 4.340 0.000 0.000 0.235 746 R C 2.283 178.627 176.300 0.072 0.000 1.131 746 R CA 1.997 58.129 56.100 0.054 0.000 0.960 746 R CB -1.205 29.128 30.300 0.055 0.000 0.856 746 R HN 0.552 nan 8.270 nan 0.000 0.436 747 Y N 0.544 120.844 120.300 -0.000 0.000 2.165 747 Y HA -0.169 4.381 4.550 -0.000 0.000 0.286 747 Y C 1.671 177.571 175.900 -0.000 0.000 1.155 747 Y CA 1.961 60.061 58.100 -0.000 0.000 1.164 747 Y CB -0.315 38.145 38.460 -0.000 0.000 0.978 747 Y HN 0.083 nan 8.280 nan 0.000 0.513 748 L N -0.608 120.526 121.223 -0.149 0.000 2.083 748 L HA -0.233 4.107 4.340 0.000 0.000 0.209 748 L C 2.545 179.307 176.870 -0.181 0.000 1.083 748 L CA 1.151 55.856 54.840 -0.224 0.000 0.752 748 L CB -0.602 41.420 42.059 -0.061 0.000 0.899 748 L HN 0.305 nan 8.230 nan 0.000 0.433 749 L N -0.467 120.695 121.223 -0.101 0.000 2.093 749 L HA -0.212 4.128 4.340 0.000 0.000 0.208 749 L C 2.081 178.897 176.870 -0.090 0.000 1.085 749 L CA 1.129 55.925 54.840 -0.073 0.000 0.755 749 L CB -0.320 41.719 42.059 -0.033 0.000 0.904 749 L HN 0.276 nan 8.230 nan 0.000 0.435 750 D N -0.093 120.244 120.400 -0.105 0.000 2.194 750 D HA -0.073 4.567 4.640 0.000 0.000 0.204 750 D C 0.816 177.033 176.300 -0.137 0.000 0.964 750 D CA 0.583 54.531 54.000 -0.088 0.000 0.846 750 D CB 0.016 40.797 40.800 -0.031 0.000 0.962 750 D HN 0.369 nan 8.370 nan 0.000 0.490 751 K N 1.143 121.377 120.400 -0.277 0.000 2.270 751 K HA 0.066 4.386 4.320 0.000 0.000 0.276 751 K C -0.081 176.421 176.600 -0.165 0.000 1.023 751 K CA -0.162 55.956 56.287 -0.281 0.000 0.955 751 K CB 1.501 33.669 32.500 -0.554 0.000 0.975 751 K HN -0.318 nan 8.250 nan 0.000 0.471 752 D N 1.808 122.147 120.400 -0.102 0.000 2.154 752 D HA -0.045 4.595 4.640 0.000 0.000 0.211 752 D C 0.609 176.871 176.300 -0.063 0.000 0.977 752 D CA 1.702 55.662 54.000 -0.067 0.000 0.869 752 D CB -1.038 39.738 40.800 -0.040 0.000 1.022 752 D HN 0.930 nan 8.370 nan 0.000 0.461 753 D N 0.000 120.369 120.400 -0.052 0.000 0.000 753 D HA 0.000 4.640 4.640 0.000 0.000 0.000 753 D CA 0.000 53.978 54.000 -0.037 0.000 0.000 753 D CB 0.000 40.772 40.800 -0.047 0.000 0.000 753 D HN 0.000 nan 8.370 nan 0.000 0.000