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 3mno_1_B DATA FIRST_RESID 741 DATA SEQUENCE ENALLRYLLD 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 0.000 176.607 176.600 0.012 0.000 1.382 741 E CA 0.000 56.405 56.400 0.008 0.000 0.976 741 E CB 0.000 29.705 29.700 0.008 0.000 0.812 742 N N 0.294 119.004 118.700 0.017 0.000 2.541 742 N HA 0.529 5.269 4.740 0.000 0.000 0.297 742 N C 1.184 176.714 175.510 0.034 0.000 1.503 742 N CA 0.699 53.762 53.050 0.022 0.000 0.919 742 N CB 1.266 39.765 38.487 0.021 0.000 1.305 742 N HN 0.549 nan 8.380 nan 0.000 0.501 743 A N 0.688 123.527 122.820 0.031 0.000 1.865 743 A HA -0.111 4.209 4.320 0.000 0.000 0.217 743 A C 2.145 179.775 177.584 0.076 0.000 1.191 743 A CA 1.096 53.158 52.037 0.042 0.000 0.623 743 A CB -0.440 18.567 19.000 0.013 0.000 0.826 743 A HN 0.328 nan 8.150 nan 0.000 0.444 744 L N -1.340 119.918 121.223 0.059 0.000 2.017 744 L HA -0.161 4.179 4.340 0.000 0.000 0.208 744 L C 2.609 179.556 176.870 0.128 0.000 1.073 744 L CA 1.264 56.161 54.840 0.094 0.000 0.745 744 L CB -0.561 41.530 42.059 0.053 0.000 0.894 744 L HN 0.466 nan 8.230 nan 0.000 0.432 745 L N 0.211 121.480 121.223 0.077 0.000 2.056 745 L HA -0.190 4.150 4.340 0.000 0.000 0.207 745 L C 2.740 179.643 176.870 0.056 0.000 1.078 745 L CA 1.666 56.541 54.840 0.057 0.000 0.749 745 L CB -0.635 41.445 42.059 0.034 0.000 0.901 745 L HN 0.116 nan 8.230 nan 0.000 0.433 746 R N -1.877 118.662 120.500 0.065 0.000 2.081 746 R HA -0.267 4.073 4.340 0.000 0.000 0.235 746 R C 2.436 178.780 176.300 0.074 0.000 1.131 746 R CA 1.960 58.094 56.100 0.057 0.000 0.960 746 R CB -0.697 29.637 30.300 0.057 0.000 0.856 746 R HN 0.516 nan 8.270 nan 0.000 0.436 747 Y N 0.666 120.966 120.300 -0.000 0.000 2.128 747 Y HA -0.235 4.315 4.550 -0.000 0.000 0.284 747 Y C 1.831 177.731 175.900 -0.000 0.000 1.154 747 Y CA 1.456 59.556 58.100 -0.000 0.000 1.149 747 Y CB -0.400 38.060 38.460 -0.000 0.000 0.976 747 Y HN 0.093 nan 8.280 nan 0.000 0.505 748 L N 0.267 121.443 121.223 -0.079 0.000 2.042 748 L HA -0.214 4.127 4.340 0.000 0.000 0.210 748 L C 2.302 179.074 176.870 -0.165 0.000 1.076 748 L CA 1.666 56.408 54.840 -0.163 0.000 0.749 748 L CB -1.219 40.837 42.059 -0.005 0.000 0.893 748 L HN 0.396 nan 8.230 nan 0.000 0.432 749 L N -1.303 119.864 121.223 -0.093 0.000 2.217 749 L HA -0.090 4.250 4.340 0.000 0.000 0.211 749 L C 0.805 177.619 176.870 -0.093 0.000 1.107 749 L CA 0.174 54.971 54.840 -0.071 0.000 0.783 749 L CB -0.324 41.715 42.059 -0.033 0.000 0.919 749 L HN 0.219 nan 8.230 nan 0.000 0.442 750 D N 0.000 120.325 120.400 -0.125 0.000 6.856 750 D HA 0.000 4.640 4.640 0.000 0.000 0.175 750 D CA 0.000 53.931 54.000 -0.114 0.000 0.868 750 D CB 0.000 40.754 40.800 -0.076 0.000 0.688 750 D HN 0.000 nan 8.370 nan 0.000 0.683