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_C 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 0.000 175.526 175.510 0.026 0.000 1.280 742 N CA 0.000 53.060 53.050 0.017 0.000 0.885 742 N CB 0.000 38.497 38.487 0.017 0.000 1.341 743 A N 2.353 125.187 122.820 0.024 0.000 1.930 743 A HA -0.057 4.263 4.320 0.000 0.000 0.217 743 A C 1.832 179.454 177.584 0.063 0.000 1.175 743 A CA 1.198 53.256 52.037 0.035 0.000 0.627 743 A CB -0.368 18.641 19.000 0.015 0.000 0.815 743 A HN 0.587 nan 8.150 nan 0.000 0.443 744 L N -0.713 120.539 121.223 0.048 0.000 2.042 744 L HA -0.131 4.210 4.340 0.000 0.000 0.210 744 L C 2.211 179.162 176.870 0.135 0.000 1.076 744 L CA 1.903 56.791 54.840 0.079 0.000 0.749 744 L CB -0.716 41.367 42.059 0.040 0.000 0.893 744 L HN 0.352 nan 8.230 nan 0.000 0.432 745 L N -0.129 121.144 121.223 0.083 0.000 2.027 745 L HA -0.153 4.187 4.340 0.000 0.000 0.206 745 L C 3.002 179.912 176.870 0.066 0.000 1.074 745 L CA 2.462 57.342 54.840 0.066 0.000 0.745 745 L CB -1.016 41.066 42.059 0.039 0.000 0.898 745 L HN 0.306 nan 8.230 nan 0.000 0.433 746 R N -0.996 119.546 120.500 0.070 0.000 2.105 746 R HA -0.275 4.065 4.340 0.000 0.000 0.239 746 R C 2.201 178.548 176.300 0.080 0.000 1.135 746 R CA 2.175 58.311 56.100 0.061 0.000 0.967 746 R CB -2.293 28.042 30.300 0.058 0.000 0.861 746 R HN 0.706 nan 8.270 nan 0.000 0.442 747 Y N 1.056 121.356 120.300 -0.000 0.000 2.089 747 Y HA -0.075 4.475 4.550 -0.000 0.000 0.282 747 Y C 2.180 178.080 175.900 -0.000 0.000 1.139 747 Y CA 1.993 60.093 58.100 -0.000 0.000 1.123 747 Y CB -0.348 38.112 38.460 -0.000 0.000 0.980 747 Y HN 0.143 nan 8.280 nan 0.000 0.493 748 L N 0.017 121.199 121.223 -0.069 0.000 2.261 748 L HA -0.234 4.106 4.340 0.000 0.000 0.216 748 L C 2.195 178.968 176.870 -0.161 0.000 1.114 748 L CA 1.035 55.772 54.840 -0.171 0.000 0.777 748 L CB -0.495 41.573 42.059 0.014 0.000 0.910 748 L HN 0.360 nan 8.230 nan 0.000 0.440 749 L N -1.288 119.874 121.223 -0.101 0.000 2.509 749 L HA 0.029 4.369 4.340 0.000 0.000 0.222 749 L C 0.969 177.783 176.870 -0.093 0.000 1.123 749 L CA -0.036 54.760 54.840 -0.074 0.000 0.856 749 L CB -0.096 41.944 42.059 -0.031 0.000 0.985 749 L HN 0.217 nan 8.230 nan 0.000 0.456 750 D N 0.000 120.316 120.400 -0.139 0.000 6.856 750 D HA 0.000 4.640 4.640 0.000 0.000 0.175 750 D CA 0.000 53.923 54.000 -0.128 0.000 0.868 750 D CB 0.000 40.747 40.800 -0.089 0.000 0.688 750 D HN 0.000 nan 8.370 nan 0.000 0.683