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 2d1k_1_C DATA FIRST_RESID 725 DATA SEQUENCE TPQGEDMLNA IRRGVKLKKT TTNDRSAPR 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 725 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 725 T C 0.000 174.700 174.700 -0.000 0.000 1.109 725 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 725 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 726 P HA 0.382 4.802 4.420 -0.000 0.000 0.273 726 P C -0.256 177.044 177.300 -0.000 0.000 1.319 726 P CA -0.038 63.062 63.100 -0.000 0.000 0.885 726 P CB 0.102 31.802 31.700 -0.000 0.000 1.015 727 Q N 1.513 121.313 119.800 -0.000 0.000 2.448 727 Q HA -0.169 4.171 4.340 -0.000 0.000 0.357 727 Q C 0.828 176.828 176.000 -0.000 0.000 1.443 727 Q CA 0.572 56.375 55.803 -0.000 0.000 0.996 727 Q CB -1.359 27.379 28.738 -0.000 0.000 1.180 727 Q HN 0.816 9.086 8.270 -0.000 0.000 0.338 728 G N 0.814 109.614 108.800 -0.000 0.000 2.850 728 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.207 728 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.207 728 G C 0.870 175.770 174.900 -0.000 0.000 1.174 728 G CA 0.581 45.681 45.100 -0.000 0.000 0.844 728 G HN 0.452 8.742 8.290 -0.000 0.000 0.635 729 E N 1.402 121.602 120.200 -0.000 0.000 2.086 729 E HA -0.215 4.135 4.350 -0.000 0.000 0.200 729 E C 1.755 178.355 176.600 -0.000 0.000 1.012 729 E CA 2.191 58.591 56.400 -0.000 0.000 0.812 729 E CB -0.575 29.125 29.700 -0.000 0.000 0.743 729 E HN 0.396 8.756 8.360 -0.000 0.000 0.453 730 D N -0.789 119.611 120.400 -0.000 0.000 2.087 730 D HA -0.189 4.451 4.640 -0.000 0.000 0.192 730 D C 2.079 178.379 176.300 -0.000 0.000 0.993 730 D CA 2.030 56.030 54.000 -0.000 0.000 0.828 730 D CB -0.260 40.540 40.800 -0.000 0.000 0.968 730 D HN 0.323 8.693 8.370 -0.000 0.000 0.448 731 M N -0.335 119.265 119.600 -0.000 0.000 2.144 731 M HA -0.187 4.293 4.480 -0.000 0.000 0.260 731 M C 1.440 177.740 176.300 -0.000 0.000 1.067 731 M CA 1.105 56.405 55.300 -0.000 0.000 1.095 731 M CB -0.018 32.582 32.600 -0.000 0.000 1.365 731 M HN 0.110 8.400 8.290 -0.000 0.000 0.406 732 L N 0.899 122.122 121.223 -0.000 0.000 2.083 732 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 732 L C 2.155 179.025 176.870 -0.000 0.000 1.083 732 L CA 1.611 56.451 54.840 -0.000 0.000 0.752 732 L CB -1.460 40.599 42.059 -0.000 0.000 0.899 732 L HN 0.396 8.626 8.230 -0.000 0.000 0.433 733 N N -0.613 118.087 118.700 -0.000 0.000 2.216 733 N HA -0.050 4.690 4.740 -0.000 0.000 0.183 733 N C 1.841 177.351 175.510 -0.000 0.000 1.017 733 N CA 1.223 54.273 53.050 -0.000 0.000 0.861 733 N CB 0.019 38.506 38.487 -0.000 0.000 0.986 733 N HN 0.319 8.699 8.380 -0.000 0.000 0.428 734 A N 1.164 123.984 122.820 -0.000 0.000 1.940 734 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 734 A C 2.276 179.860 177.584 -0.000 0.000 1.176 734 A CA 0.955 52.992 52.037 -0.000 0.000 0.631 734 A CB -0.537 18.463 19.000 -0.000 0.000 0.814 734 A HN 0.202 8.352 8.150 -0.000 0.000 0.446 735 I N -1.483 119.087 120.570 -0.000 0.000 2.233 735 I HA -0.184 3.986 4.170 -0.000 0.000 0.243 735 I C 2.771 178.888 176.117 -0.000 0.000 1.093 735 I CA 1.141 62.441 61.300 -0.000 0.000 1.380 735 I CB -0.252 37.748 38.000 -0.000 0.000 1.067 735 I HN 0.234 8.444 8.210 -0.000 0.000 0.413 736 R N 0.344 120.844 120.500 -0.000 0.000 2.081 736 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 736 R C 2.438 178.738 176.300 -0.000 0.000 1.131 736 R CA 1.358 57.458 56.100 -0.000 0.000 0.960 736 R CB -0.151 30.149 30.300 -0.000 0.000 0.856 736 R HN 0.240 8.510 8.270 -0.000 0.000 0.436 737 R N -0.669 119.831 120.500 -0.000 0.000 2.115 737 R HA 0.039 4.379 4.340 -0.000 0.000 0.226 737 R C 0.599 176.899 176.300 -0.000 0.000 1.100 737 R CA 0.796 56.896 56.100 -0.000 0.000 0.980 737 R CB 0.199 30.499 30.300 -0.000 0.000 0.875 737 R HN 0.368 8.638 8.270 -0.000 0.000 0.445 738 G N -0.734 108.066 108.800 -0.000 0.000 2.570 738 G HA2 0.009 3.969 3.960 -0.000 0.000 0.686 738 G HA3 0.009 3.969 3.960 -0.000 0.000 0.686 738 G C -1.174 173.726 174.900 -0.000 0.000 1.257 738 G CA -0.659 44.441 45.100 -0.000 0.000 0.846 738 G HN 0.263 8.553 8.290 -0.000 0.000 0.627 739 V N -2.684 117.230 119.914 -0.000 0.000 2.932 739 V HA 0.798 4.918 4.120 -0.000 0.000 0.307 739 V C -0.301 175.793 176.094 -0.000 0.000 1.147 739 V CA -1.435 60.865 62.300 -0.000 0.000 0.951 739 V CB 2.142 33.965 31.823 -0.000 0.000 1.031 739 V HN 0.846 9.036 8.190 -0.000 0.000 0.426 740 K N 3.819 124.219 120.400 -0.000 0.000 2.300 740 K HA 0.567 4.887 4.320 -0.000 0.000 0.264 740 K C -0.603 175.997 176.600 -0.000 0.000 1.083 740 K CA -0.406 55.881 56.287 -0.000 0.000 0.958 740 K CB 1.189 33.689 32.500 -0.000 0.000 1.318 740 K HN 0.666 8.916 8.250 -0.000 0.000 0.448 741 L N 1.896 123.119 121.223 -0.000 0.000 2.476 741 L HA 0.199 4.539 4.340 -0.000 0.000 0.264 741 L C 0.989 177.859 176.870 -0.000 0.000 1.224 741 L CA 0.051 54.891 54.840 -0.000 0.000 0.821 741 L CB 0.061 42.120 42.059 -0.000 0.000 1.101 741 L HN 0.232 8.462 8.230 -0.000 0.000 0.488 742 K N 0.802 121.202 120.400 -0.000 0.000 2.280 742 K HA 0.396 4.716 4.320 -0.000 0.000 0.234 742 K C -0.657 175.943 176.600 -0.000 0.000 1.028 742 K CA -0.944 55.343 56.287 -0.000 0.000 0.882 742 K CB 1.461 33.961 32.500 -0.000 0.000 1.194 742 K HN 0.360 8.610 8.250 -0.000 0.000 0.458 743 K N 1.845 122.245 120.400 -0.000 0.000 2.349 743 K HA 0.192 4.512 4.320 -0.000 0.000 0.288 743 K C -0.611 175.989 176.600 -0.000 0.000 1.058 743 K CA 0.153 56.440 56.287 -0.000 0.000 0.953 743 K CB 0.608 33.108 32.500 -0.000 0.000 0.997 743 K HN 0.463 8.713 8.250 -0.000 0.000 0.477 744 T N 1.856 116.410 114.554 -0.000 0.000 2.848 744 T HA 0.203 4.553 4.350 -0.000 0.000 0.285 744 T C 0.121 174.821 174.700 -0.000 0.000 0.995 744 T CA -0.814 61.286 62.100 -0.000 0.000 0.970 744 T CB 1.470 70.338 68.868 -0.000 0.000 0.976 744 T HN 0.554 8.794 8.240 -0.000 0.000 0.441 745 T N 0.411 114.965 114.554 -0.000 0.000 2.701 745 T HA 0.496 4.846 4.350 -0.000 0.000 0.303 745 T C 0.242 174.942 174.700 -0.000 0.000 1.030 745 T CA -0.567 61.533 62.100 -0.000 0.000 1.010 745 T CB 0.885 69.753 68.868 -0.000 0.000 1.007 745 T HN 0.599 8.839 8.240 -0.000 0.000 0.532 746 T N 0.458 115.012 114.554 -0.000 0.000 3.032 746 T HA 0.385 4.735 4.350 -0.000 0.000 0.312 746 T C -0.781 173.919 174.700 -0.000 0.000 1.078 746 T CA -0.978 61.122 62.100 -0.000 0.000 1.028 746 T CB 0.355 69.223 68.868 -0.000 0.000 1.091 746 T HN 0.873 9.113 8.240 -0.000 0.000 0.457 747 N N 3.026 121.726 118.700 -0.000 0.000 3.034 747 N HA 0.234 4.974 4.740 -0.000 0.000 0.265 747 N C -0.538 174.972 175.510 -0.000 0.000 1.166 747 N CA -0.740 52.310 53.050 -0.000 0.000 1.081 747 N CB 0.356 38.843 38.487 -0.000 0.000 1.378 747 N HN 0.484 8.864 8.380 -0.000 0.000 0.520 748 D N 1.636 122.036 120.400 -0.000 0.000 2.382 748 D HA -0.029 4.611 4.640 -0.000 0.000 0.259 748 D C -0.115 176.185 176.300 -0.000 0.000 1.224 748 D CA -0.130 53.870 54.000 -0.000 0.000 0.894 748 D CB 0.638 41.438 40.800 -0.000 0.000 1.127 748 D HN 0.437 8.807 8.370 -0.000 0.000 0.487 749 R N 2.785 123.285 120.500 -0.000 0.000 3.472 749 R HA 0.162 4.502 4.340 -0.000 0.000 0.322 749 R C 0.183 176.483 176.300 -0.000 0.000 1.330 749 R CA -0.199 55.901 56.100 -0.000 0.000 1.387 749 R CB 0.221 30.521 30.300 -0.000 0.000 1.446 749 R HN 0.421 8.691 8.270 -0.000 0.000 0.628 750 S N -1.418 114.282 115.700 -0.000 0.000 2.754 750 S HA 0.294 4.764 4.470 -0.000 0.000 0.247 750 S C 0.508 175.108 174.600 -0.000 0.000 1.031 750 S CA -0.616 57.584 58.200 -0.000 0.000 1.014 750 S CB 0.837 64.037 63.200 -0.000 0.000 0.918 750 S HN 0.309 8.619 8.310 -0.000 0.000 0.519 751 A N 3.037 125.857 122.820 -0.000 0.000 2.366 751 A HA 0.667 4.987 4.320 -0.000 0.000 0.272 751 A C -2.376 175.208 177.584 -0.000 0.000 1.135 751 A CA -1.214 50.823 52.037 -0.000 0.000 0.804 751 A CB -0.291 18.709 19.000 -0.000 0.000 1.064 751 A HN 0.444 8.594 8.150 -0.000 0.000 0.499 752 P HA 0.425 4.845 4.420 -0.000 0.000 0.291 752 P C -0.217 177.083 177.300 -0.000 0.000 1.378 752 P CA -0.405 62.695 63.100 -0.000 0.000 0.853 752 P CB 0.766 32.466 31.700 -0.000 0.000 1.002 753 R N 0.000 120.500 120.500 -0.000 0.000 0.000 753 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 753 R CA 0.000 56.100 56.100 -0.000 0.000 0.000 753 R CB 0.000 30.300 30.300 -0.000 0.000 0.000 753 R HN 0.000 8.270 8.270 -0.000 0.000 0.000