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 1m2z_1_E DATA FIRST_RESID 734 DATA SEQUENCE PVSPKKKENA LLRYLLDKDD T 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 734 P HA 0.000 nan 4.420 nan 0.000 0.216 734 P C 0.000 177.301 177.300 0.002 0.000 1.155 734 P CA 0.000 63.101 63.100 0.001 0.000 0.800 734 P CB 0.000 31.701 31.700 0.001 0.000 0.726 735 V N -1.276 118.639 119.914 0.001 0.000 2.953 735 V HA 0.759 4.879 4.120 -0.000 0.000 0.304 735 V C 0.197 176.292 176.094 0.002 0.000 1.073 735 V CA 0.444 62.745 62.300 0.002 0.000 1.064 735 V CB 1.237 33.061 31.823 0.001 0.000 1.047 735 V HN 0.680 nan 8.190 nan 0.000 0.478 736 S N 3.186 118.887 115.700 0.002 0.000 2.787 736 S HA 0.427 4.897 4.470 -0.000 0.000 0.140 736 S C -2.317 172.285 174.600 0.002 0.000 1.240 736 S CA -0.697 57.505 58.200 0.002 0.000 1.163 736 S CB -0.195 63.007 63.200 0.002 0.000 1.652 736 S HN 0.909 nan 8.310 nan 0.000 0.443 737 P HA 0.202 nan 4.420 nan 0.000 0.270 737 P C -0.051 177.251 177.300 0.002 0.000 1.216 737 P CA 0.390 63.491 63.100 0.002 0.000 0.788 737 P CB 0.285 31.986 31.700 0.002 0.000 0.883 738 K N -1.180 119.221 120.400 0.002 0.000 3.263 738 K HA -0.134 4.186 4.320 -0.000 0.000 0.277 738 K C -0.410 176.192 176.600 0.003 0.000 1.207 738 K CA 0.716 57.004 56.287 0.003 0.000 0.818 738 K CB -1.363 31.138 32.500 0.003 0.000 1.313 738 K HN 0.572 nan 8.250 nan 0.000 0.512 739 K N 0.965 121.367 120.400 0.003 0.000 2.230 739 K HA 0.099 4.419 4.320 -0.000 0.000 0.253 739 K C 0.618 177.221 176.600 0.004 0.000 1.008 739 K CA -0.061 56.228 56.287 0.004 0.000 0.910 739 K CB 0.229 32.731 32.500 0.003 0.000 0.994 739 K HN 0.157 nan 8.250 nan 0.000 0.495 740 K N 1.007 121.410 120.400 0.006 0.000 3.689 740 K HA -0.250 4.070 4.320 -0.000 0.000 0.276 740 K C 0.105 176.709 176.600 0.007 0.000 0.932 740 K CA 0.380 56.671 56.287 0.007 0.000 0.758 740 K CB -0.432 32.071 32.500 0.005 0.000 1.500 740 K HN 0.562 nan 8.250 nan 0.000 0.448 741 E N 0.392 120.596 120.200 0.008 0.000 2.389 741 E HA 0.093 4.443 4.350 -0.000 0.000 0.199 741 E C -0.353 176.254 176.600 0.011 0.000 0.978 741 E CA 0.518 56.923 56.400 0.008 0.000 0.912 741 E CB 0.299 30.003 29.700 0.007 0.000 0.907 741 E HN 0.580 nan 8.360 nan 0.000 0.494 742 N N 0.085 118.794 118.700 0.014 0.000 2.757 742 N HA 0.249 4.989 4.740 -0.000 0.000 0.296 742 N C 0.286 175.813 175.510 0.028 0.000 1.874 742 N CA -0.029 53.033 53.050 0.020 0.000 0.885 742 N CB 1.309 39.807 38.487 0.019 0.000 1.242 742 N HN -0.031 nan 8.380 nan 0.000 0.488 743 A N 0.621 123.458 122.820 0.027 0.000 1.930 743 A HA -0.016 4.304 4.320 -0.000 0.000 0.215 743 A C 1.949 179.571 177.584 0.063 0.000 1.176 743 A CA 0.618 52.677 52.037 0.036 0.000 0.632 743 A CB -0.236 18.774 19.000 0.017 0.000 0.819 743 A HN 0.510 nan 8.150 nan 0.000 0.445 744 L N -0.612 120.646 121.223 0.057 0.000 2.017 744 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 744 L C 2.511 179.460 176.870 0.131 0.000 1.073 744 L CA 1.417 56.313 54.840 0.094 0.000 0.745 744 L CB -0.223 41.872 42.059 0.060 0.000 0.894 744 L HN 0.491 nan 8.230 nan 0.000 0.432 745 L N -0.150 121.119 121.223 0.077 0.000 2.012 745 L HA -0.313 4.027 4.340 -0.000 0.000 0.210 745 L C 2.876 179.778 176.870 0.053 0.000 1.073 745 L CA 1.672 56.545 54.840 0.056 0.000 0.748 745 L CB -0.334 41.744 42.059 0.033 0.000 0.891 745 L HN 0.334 nan 8.230 nan 0.000 0.431 746 R N -1.170 119.367 120.500 0.062 0.000 2.083 746 R HA -0.293 4.047 4.340 -0.000 0.000 0.237 746 R C 2.428 178.767 176.300 0.065 0.000 1.137 746 R CA 2.250 58.381 56.100 0.052 0.000 0.951 746 R CB -0.740 29.593 30.300 0.055 0.000 0.851 746 R HN 0.436 nan 8.270 nan 0.000 0.434 747 Y N 1.456 121.756 120.300 -0.000 0.000 2.081 747 Y HA -0.258 4.292 4.550 -0.000 0.000 0.280 747 Y C 1.884 177.784 175.900 -0.000 0.000 1.163 747 Y CA 2.023 60.123 58.100 -0.000 0.000 1.135 747 Y CB -0.546 37.914 38.460 -0.000 0.000 0.970 747 Y HN 0.079 nan 8.280 nan 0.000 0.498 748 L N -0.315 120.791 121.223 -0.195 0.000 2.127 748 L HA -0.244 4.096 4.340 -0.000 0.000 0.211 748 L C 2.388 179.133 176.870 -0.209 0.000 1.089 748 L CA 1.191 55.869 54.840 -0.270 0.000 0.757 748 L CB -0.551 41.473 42.059 -0.058 0.000 0.899 748 L HN 0.330 nan 8.230 nan 0.000 0.434 749 L N -0.939 120.209 121.223 -0.125 0.000 2.395 749 L HA -0.112 4.228 4.340 -0.000 0.000 0.218 749 L C 1.655 178.467 176.870 -0.096 0.000 1.130 749 L CA 0.584 55.372 54.840 -0.087 0.000 0.826 749 L CB -0.278 41.755 42.059 -0.042 0.000 0.941 749 L HN 0.223 nan 8.230 nan 0.000 0.451 750 D N -0.194 120.129 120.400 -0.128 0.000 2.146 750 D HA -0.069 4.571 4.640 -0.000 0.000 0.209 750 D C 1.232 177.461 176.300 -0.118 0.000 0.973 750 D CA 0.603 54.544 54.000 -0.099 0.000 0.860 750 D CB 0.062 40.825 40.800 -0.063 0.000 1.015 750 D HN 0.275 nan 8.370 nan 0.000 0.465 751 K N 0.594 120.875 120.400 -0.199 0.000 2.351 751 K HA 0.026 4.346 4.320 -0.000 0.000 0.255 751 K C -0.103 176.428 176.600 -0.115 0.000 1.108 751 K CA 0.122 56.311 56.287 -0.163 0.000 0.813 751 K CB 0.196 32.541 32.500 -0.257 0.000 1.073 751 K HN -0.030 nan 8.250 nan 0.000 0.511 752 D N -1.890 118.456 120.400 -0.090 0.000 10.673 752 D HA -0.098 4.542 4.640 -0.000 0.000 0.311 752 D C -0.797 175.480 176.300 -0.038 0.000 3.130 752 D CA 0.862 54.825 54.000 -0.061 0.000 2.816 752 D CB -0.049 40.714 40.800 -0.063 0.000 1.212 752 D HN 0.883 nan 8.370 nan 0.000 0.940 753 D N -0.181 120.203 120.400 -0.027 0.000 1.760 753 D HA -0.152 4.488 4.640 -0.000 0.000 0.112 753 D C -0.064 176.228 176.300 -0.013 0.000 1.456 753 D CA 2.354 56.343 54.000 -0.018 0.000 0.564 753 D CB -0.765 40.026 40.800 -0.014 0.000 3.258 753 D HN 1.218 nan 8.370 nan 0.000 0.191 754 T N 0.000 114.548 114.554 -0.010 0.000 3.816 754 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 754 T CA 0.000 62.097 62.100 -0.006 0.000 1.349 754 T CB 0.000 68.864 68.868 -0.006 0.000 0.612 754 T HN 0.000 nan 8.240 nan 0.000 0.658