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 3cld_1_H DATA FIRST_RESID 742 DATA SEQUENCE NALLRYLLD 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 0.000 175.527 175.510 0.028 0.000 1.280 742 N CA 0.000 53.061 53.050 0.019 0.000 0.885 742 N CB 0.000 38.498 38.487 0.019 0.000 1.341 743 A N 2.031 124.867 122.820 0.028 0.000 1.970 743 A HA -0.001 4.319 4.320 -0.000 0.000 0.216 743 A C 1.824 179.455 177.584 0.078 0.000 1.170 743 A CA 0.966 53.029 52.037 0.043 0.000 0.645 743 A CB -0.188 18.826 19.000 0.024 0.000 0.816 743 A HN 0.545 nan 8.150 nan 0.000 0.447 744 L N -0.658 120.603 121.223 0.062 0.000 2.027 744 L HA -0.085 4.255 4.340 -0.000 0.000 0.206 744 L C 2.182 179.144 176.870 0.153 0.000 1.074 744 L CA 1.860 56.760 54.840 0.100 0.000 0.745 744 L CB -0.600 41.489 42.059 0.050 0.000 0.898 744 L HN 0.313 nan 8.230 nan 0.000 0.433 745 L N 0.268 121.544 121.223 0.089 0.000 2.012 745 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 745 L C 3.007 179.915 176.870 0.065 0.000 1.073 745 L CA 2.730 57.610 54.840 0.066 0.000 0.748 745 L CB -1.206 40.877 42.059 0.039 0.000 0.891 745 L HN 0.344 nan 8.230 nan 0.000 0.431 746 R N -0.980 119.561 120.500 0.070 0.000 2.103 746 R HA -0.278 4.062 4.340 -0.000 0.000 0.242 746 R C 2.240 178.585 176.300 0.076 0.000 1.142 746 R CA 2.233 58.369 56.100 0.059 0.000 0.960 746 R CB -2.354 27.981 30.300 0.058 0.000 0.858 746 R HN 0.749 nan 8.270 nan 0.000 0.439 747 Y N 0.882 121.182 120.300 -0.000 0.000 2.163 747 Y HA 0.001 4.551 4.550 -0.000 0.000 0.288 747 Y C 2.101 178.001 175.900 -0.000 0.000 1.136 747 Y CA 1.811 59.911 58.100 -0.000 0.000 1.147 747 Y CB -0.149 38.311 38.460 -0.000 0.000 0.987 747 Y HN 0.150 nan 8.280 nan 0.000 0.509 748 L N -0.083 121.096 121.223 -0.073 0.000 2.275 748 L HA -0.177 4.163 4.340 -0.000 0.000 0.215 748 L C 2.088 178.864 176.870 -0.157 0.000 1.119 748 L CA 0.833 55.573 54.840 -0.167 0.000 0.790 748 L CB -0.374 41.694 42.059 0.014 0.000 0.919 748 L HN 0.325 nan 8.230 nan 0.000 0.443 749 L N -1.392 119.772 121.223 -0.098 0.000 2.509 749 L HA 0.055 4.395 4.340 -0.000 0.000 0.222 749 L C 0.798 177.612 176.870 -0.092 0.000 1.123 749 L CA 0.210 55.006 54.840 -0.072 0.000 0.856 749 L CB -0.016 42.024 42.059 -0.032 0.000 0.985 749 L HN 0.213 nan 8.230 nan 0.000 0.456 750 D N 0.000 120.314 120.400 -0.143 0.000 6.856 750 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 750 D CA 0.000 53.925 54.000 -0.125 0.000 0.868 750 D CB 0.000 40.751 40.800 -0.082 0.000 0.688 750 D HN 0.000 nan 8.370 nan 0.000 0.683