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 2q7l_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 0.014 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 1.671 120.381 118.700 0.017 0.000 2.466 742 N HA 0.340 5.080 4.740 0.000 0.000 0.263 742 N C 1.405 176.934 175.510 0.031 0.000 1.178 742 N CA 0.636 53.699 53.050 0.021 0.000 0.983 742 N CB 0.945 39.445 38.487 0.021 0.000 1.331 742 N HN 0.868 nan 8.380 nan 0.000 0.500 743 A N 3.979 126.816 122.820 0.028 0.000 1.917 743 A HA -0.179 4.141 4.320 0.000 0.000 0.219 743 A C 2.614 180.236 177.584 0.064 0.000 1.182 743 A CA 2.278 54.337 52.037 0.037 0.000 0.633 743 A CB -1.002 18.007 19.000 0.014 0.000 0.819 743 A HN 0.588 nan 8.150 nan 0.000 0.448 744 L N -1.166 120.088 121.223 0.051 0.000 2.056 744 L HA 0.105 4.445 4.340 0.000 0.000 0.207 744 L C 2.679 179.623 176.870 0.123 0.000 1.078 744 L CA 2.487 57.375 54.840 0.081 0.000 0.749 744 L CB -1.683 40.403 42.059 0.045 0.000 0.901 744 L HN 0.507 nan 8.230 nan 0.000 0.433 745 L N -0.583 120.686 121.223 0.076 0.000 2.056 745 L HA -0.092 4.248 4.340 0.000 0.000 0.207 745 L C 2.790 179.696 176.870 0.060 0.000 1.078 745 L CA 2.276 57.152 54.840 0.060 0.000 0.749 745 L CB -0.692 41.388 42.059 0.035 0.000 0.901 745 L HN 0.565 nan 8.230 nan 0.000 0.433 746 R N -1.447 119.094 120.500 0.067 0.000 2.096 746 R HA -0.264 4.076 4.340 0.000 0.000 0.235 746 R C 2.253 178.600 176.300 0.079 0.000 1.127 746 R CA 1.903 58.037 56.100 0.058 0.000 0.968 746 R CB -1.168 29.165 30.300 0.056 0.000 0.861 746 R HN 0.538 nan 8.270 nan 0.000 0.440 747 Y N 0.574 120.874 120.300 -0.000 0.000 2.128 747 Y HA -0.195 4.355 4.550 -0.000 0.000 0.284 747 Y C 1.708 177.608 175.900 -0.000 0.000 1.154 747 Y CA 2.061 60.161 58.100 -0.000 0.000 1.149 747 Y CB -0.351 38.109 38.460 -0.000 0.000 0.976 747 Y HN 0.077 nan 8.280 nan 0.000 0.505 748 L N -0.870 120.316 121.223 -0.061 0.000 2.083 748 L HA -0.222 4.118 4.340 0.000 0.000 0.209 748 L C 2.411 179.199 176.870 -0.136 0.000 1.083 748 L CA 1.174 55.932 54.840 -0.136 0.000 0.752 748 L CB -0.712 41.340 42.059 -0.013 0.000 0.899 748 L HN 0.311 nan 8.230 nan 0.000 0.433 749 L N -0.184 120.993 121.223 -0.076 0.000 2.056 749 L HA -0.187 4.153 4.340 0.000 0.000 0.207 749 L C 1.988 178.809 176.870 -0.082 0.000 1.078 749 L CA 1.832 56.637 54.840 -0.059 0.000 0.749 749 L CB -0.551 41.493 42.059 -0.025 0.000 0.901 749 L HN 0.177 nan 8.230 nan 0.000 0.433 750 D N -0.248 120.093 120.400 -0.098 0.000 2.219 750 D HA -0.125 4.515 4.640 0.000 0.000 0.205 750 D C 0.948 177.154 176.300 -0.157 0.000 0.970 750 D CA 0.647 54.588 54.000 -0.098 0.000 0.851 750 D CB -0.110 40.656 40.800 -0.058 0.000 0.943 750 D HN 0.330 nan 8.370 nan 0.000 0.488 751 K N 1.590 121.824 120.400 -0.277 0.000 2.339 751 K HA -0.004 4.316 4.320 0.000 0.000 0.286 751 K C 0.226 176.722 176.600 -0.173 0.000 1.050 751 K CA -0.190 55.907 56.287 -0.317 0.000 0.956 751 K CB 1.122 33.281 32.500 -0.569 0.000 0.990 751 K HN -0.246 nan 8.250 nan 0.000 0.475 752 D N 3.227 123.557 120.400 -0.118 0.000 2.106 752 D HA -0.089 4.551 4.640 0.000 0.000 0.203 752 D C 0.642 176.904 176.300 -0.063 0.000 0.977 752 D CA 1.633 55.590 54.000 -0.073 0.000 0.844 752 D CB -0.835 39.936 40.800 -0.049 0.000 1.002 752 D HN 0.935 nan 8.370 nan 0.000 0.461 753 D N 0.000 120.366 120.400 -0.057 0.000 0.000 753 D HA 0.000 4.640 4.640 0.000 0.000 0.000 753 D CA 0.000 53.976 54.000 -0.040 0.000 0.000 753 D CB 0.000 40.771 40.800 -0.049 0.000 0.000 753 D HN 0.000 nan 8.370 nan 0.000 0.000