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 1yok_1_B DATA FIRST_RESID 742 DATA SEQUENCE NALLRYLLDK D 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 0.000 175.529 175.510 0.031 0.000 1.280 742 N CA 0.000 53.063 53.050 0.021 0.000 0.885 742 N CB 0.000 38.499 38.487 0.020 0.000 1.341 743 A N 1.796 124.636 122.820 0.033 0.000 1.877 743 A HA -0.122 4.198 4.320 0.000 0.000 0.216 743 A C 1.956 179.590 177.584 0.084 0.000 1.186 743 A CA 1.243 53.310 52.037 0.050 0.000 0.620 743 A CB -0.282 18.739 19.000 0.034 0.000 0.822 743 A HN 0.504 nan 8.150 nan 0.000 0.443 744 L N -0.508 120.757 121.223 0.070 0.000 2.012 744 L HA -0.155 4.185 4.340 0.000 0.000 0.210 744 L C 2.244 179.193 176.870 0.131 0.000 1.073 744 L CA 2.320 57.221 54.840 0.103 0.000 0.748 744 L CB -0.914 41.179 42.059 0.056 0.000 0.891 744 L HN 0.353 nan 8.230 nan 0.000 0.431 745 L N -0.027 121.242 121.223 0.076 0.000 2.046 745 L HA -0.201 4.139 4.340 0.000 0.000 0.208 745 L C 2.781 179.679 176.870 0.047 0.000 1.077 745 L CA 2.163 57.036 54.840 0.055 0.000 0.747 745 L CB -0.856 41.222 42.059 0.032 0.000 0.896 745 L HN 0.437 nan 8.230 nan 0.000 0.432 746 R N -1.850 118.682 120.500 0.053 0.000 2.083 746 R HA -0.279 4.061 4.340 0.000 0.000 0.237 746 R C 2.426 178.740 176.300 0.023 0.000 1.137 746 R CA 2.057 58.177 56.100 0.034 0.000 0.951 746 R CB -0.771 29.555 30.300 0.043 0.000 0.851 746 R HN 0.516 nan 8.270 nan 0.000 0.434 747 Y N 1.400 121.700 120.300 -0.000 0.000 2.114 747 Y HA -0.238 4.312 4.550 -0.000 0.000 0.282 747 Y C 1.898 177.798 175.900 -0.000 0.000 1.165 747 Y CA 1.991 60.091 58.100 -0.000 0.000 1.148 747 Y CB -0.395 38.065 38.460 -0.000 0.000 0.972 747 Y HN 0.063 nan 8.280 nan 0.000 0.504 748 L N -0.499 120.663 121.223 -0.101 0.000 2.187 748 L HA -0.235 4.105 4.340 0.000 0.000 0.213 748 L C 2.275 179.045 176.870 -0.166 0.000 1.100 748 L CA 1.176 55.936 54.840 -0.134 0.000 0.765 748 L CB -0.533 41.537 42.059 0.018 0.000 0.904 748 L HN 0.333 nan 8.230 nan 0.000 0.437 749 L N -1.172 119.974 121.223 -0.128 0.000 2.249 749 L HA -0.044 4.296 4.340 0.000 0.000 0.207 749 L C 1.838 178.632 176.870 -0.126 0.000 1.090 749 L CA 0.503 55.284 54.840 -0.098 0.000 0.802 749 L CB -0.188 41.839 42.059 -0.054 0.000 0.947 749 L HN 0.159 nan 8.230 nan 0.000 0.453 750 D N 0.109 120.406 120.400 -0.172 0.000 2.301 750 D HA -0.031 4.609 4.640 0.000 0.000 0.206 750 D C 0.906 177.067 176.300 -0.232 0.000 0.979 750 D CA 0.243 54.148 54.000 -0.159 0.000 0.874 750 D CB 0.141 40.873 40.800 -0.112 0.000 0.968 750 D HN 0.313 nan 8.370 nan 0.000 0.510 751 K N 1.912 122.042 120.400 -0.451 0.000 2.370 751 K HA -0.126 4.194 4.320 0.000 0.000 0.263 751 K C 0.673 177.143 176.600 -0.216 0.000 0.983 751 K CA -0.090 55.899 56.287 -0.497 0.000 0.873 751 K CB 0.624 32.636 32.500 -0.812 0.000 0.979 751 K HN -0.057 nan 8.250 nan 0.000 0.529 752 D N 0.000 120.324 120.400 -0.127 0.000 0.000 752 D HA 0.000 4.640 4.640 0.000 0.000 0.000 752 D CA 0.000 53.964 54.000 -0.061 0.000 0.000 752 D CB 0.000 40.779 40.800 -0.036 0.000 0.000 752 D HN 0.000 nan 8.370 nan 0.000 0.000