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 2kdt_1_A DATA FIRST_RESID 711 DATA SEQUENCE SKLEGSEDSL YSDYVDVFYN TKPYKHRDDR LLQALMDILN EEN 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 711 S HA 0.000 4.477 4.470 0.011 0.000 0.327 711 S C 0.000 174.609 174.600 0.015 0.000 1.055 711 S CA 0.000 58.208 58.200 0.013 0.000 1.107 711 S CB 0.000 63.209 63.200 0.015 0.000 0.593 712 K N 0.586 120.997 120.400 0.018 0.000 3.069 712 K HA -0.341 4.104 4.320 0.024 -0.110 0.267 712 K C -1.828 174.782 176.600 0.017 0.000 1.082 712 K CA 1.180 57.480 56.287 0.021 0.000 0.782 712 K CB -1.406 31.109 32.500 0.026 0.000 1.230 712 K HN 0.539 9.049 8.250 0.018 -0.249 0.488 713 L N -3.773 117.458 121.223 0.012 0.000 2.416 713 L HA 0.126 4.471 4.340 0.009 0.000 0.286 713 L C -2.105 174.769 176.870 0.007 0.000 1.340 713 L CA 1.240 56.086 54.840 0.010 0.000 0.633 713 L CB 0.140 42.205 42.059 0.010 0.000 0.934 713 L HN -0.246 8.231 8.230 0.012 -0.240 0.516 714 E N -0.342 119.861 120.200 0.005 0.000 2.716 714 E HA 0.091 4.442 4.350 0.003 0.000 0.379 714 E C -0.603 175.998 176.600 0.002 0.000 0.969 714 E CA 0.586 56.989 56.400 0.004 0.000 0.735 714 E CB 1.699 31.401 29.700 0.004 0.000 1.498 714 E HN -0.109 8.397 8.360 0.006 -0.142 0.395 715 G N 2.728 111.528 108.800 -0.000 0.000 2.189 715 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.113 715 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.113 715 G C -0.779 174.117 174.900 -0.006 0.000 1.038 715 G CA -0.434 44.664 45.100 -0.003 0.000 0.704 715 G HN 0.073 8.363 8.290 -0.000 0.000 0.490 716 S N -0.859 114.837 115.700 -0.006 0.000 3.711 716 S HA -0.303 4.283 4.470 -0.007 -0.120 0.374 716 S C -0.611 173.981 174.600 -0.013 0.000 0.969 716 S CA 0.602 58.797 58.200 -0.009 0.000 1.198 716 S CB 0.290 63.482 63.200 -0.013 0.000 0.903 716 S HN -0.074 8.234 8.310 -0.003 0.000 0.493 717 E N -3.104 117.092 120.200 -0.007 0.000 2.651 717 E HA 0.070 4.407 4.350 -0.022 0.000 0.213 717 E C -1.640 174.962 176.600 0.004 0.000 1.028 717 E CA -0.557 55.838 56.400 -0.007 0.000 1.183 717 E CB 0.048 29.749 29.700 0.002 0.000 1.188 717 E HN -0.041 8.318 8.360 -0.002 0.000 0.444 718 D N -0.593 119.809 120.400 0.003 0.000 2.428 718 D HA 0.046 4.700 4.640 0.023 0.000 0.221 718 D C -0.492 175.821 176.300 0.021 0.000 1.123 718 D CA -0.624 53.385 54.000 0.015 0.000 0.869 718 D CB -0.778 40.029 40.800 0.012 0.000 1.032 718 D HN -0.368 7.920 8.370 -0.004 0.080 0.506 719 S N 2.895 118.621 115.700 0.043 0.000 3.312 719 S HA -0.324 4.217 4.470 0.119 0.000 0.423 719 S C 0.133 174.755 174.600 0.036 0.000 0.840 719 S CA 0.631 58.875 58.200 0.074 0.000 1.357 719 S CB -0.642 62.606 63.200 0.080 0.000 0.969 719 S HN 0.176 8.517 8.310 0.050 0.000 0.641 720 L N 0.364 121.556 121.223 -0.052 0.000 2.341 720 L HA 0.040 4.328 4.340 -0.086 0.000 0.214 720 L C 1.159 177.940 176.870 -0.148 0.000 1.115 720 L CA 1.745 56.477 54.840 -0.181 0.000 0.820 720 L CB -0.008 41.829 42.059 -0.369 0.000 0.944 720 L HN 0.217 8.420 8.230 -0.044 0.000 0.452 721 Y N -2.952 117.436 120.300 0.146 0.000 2.510 721 Y HA 0.147 4.907 4.550 0.350 0.000 0.273 721 Y C 1.968 178.023 175.900 0.260 0.000 1.119 721 Y CA 1.061 59.276 58.100 0.192 0.000 1.286 721 Y CB -0.675 37.785 38.460 0.000 0.000 1.061 721 Y HN -0.435 7.870 8.280 0.095 0.032 0.542 722 S N 0.489 116.363 115.700 0.289 0.000 2.440 722 S HA -0.401 4.210 4.470 0.236 0.000 0.238 722 S C 1.276 175.994 174.600 0.197 0.000 1.010 722 S CA 3.691 62.022 58.200 0.218 0.000 0.972 722 S CB -0.713 62.569 63.200 0.137 0.000 0.774 722 S HN 0.123 8.436 8.310 0.234 0.137 0.501 723 D N 1.053 121.557 120.400 0.174 0.000 2.183 723 D HA -0.153 4.504 4.640 0.028 0.000 0.203 723 D C 2.316 178.619 176.300 0.004 0.000 0.969 723 D CA 3.365 57.392 54.000 0.045 0.000 0.842 723 D CB -0.157 40.606 40.800 -0.061 0.000 0.957 723 D HN -0.165 8.280 8.370 0.201 0.046 0.484 724 Y N -1.795 118.527 120.300 0.036 0.000 2.352 724 Y HA -0.291 4.171 4.550 -0.147 0.000 0.292 724 Y C 1.805 177.711 175.900 0.009 0.000 1.136 724 Y CA 2.967 61.058 58.100 -0.015 0.000 1.227 724 Y CB -0.220 38.312 38.460 0.120 0.000 0.991 724 Y HN -0.316 8.158 8.280 0.548 0.135 0.545 725 V N -2.258 117.864 119.914 0.346 0.000 2.273 725 V HA -0.433 4.106 4.120 0.700 0.000 0.242 725 V C 2.087 178.452 176.094 0.452 0.000 1.035 725 V CA 2.934 65.517 62.300 0.473 0.000 1.013 725 V CB -0.337 31.745 31.823 0.431 0.000 0.652 725 V HN -1.003 7.246 8.190 0.335 0.143 0.452 726 D N 0.525 121.115 120.400 0.317 0.000 2.172 726 D HA -0.310 4.558 4.640 0.378 0.000 0.196 726 D C 2.113 178.523 176.300 0.183 0.000 0.999 726 D CA 3.595 57.750 54.000 0.259 0.000 0.856 726 D CB -0.576 40.272 40.800 0.081 0.000 0.934 726 D HN -0.524 7.990 8.370 0.240 0.000 0.453 727 V N -1.870 118.034 119.914 -0.016 0.000 2.594 727 V HA -0.373 3.687 4.120 -0.100 0.000 0.253 727 V C 1.296 177.303 176.094 -0.145 0.000 1.069 727 V CA 2.695 64.894 62.300 -0.169 0.000 1.082 727 V CB -0.357 31.238 31.823 -0.381 0.000 0.680 727 V HN -0.529 7.616 8.190 -0.049 0.016 0.469 728 F N -2.887 117.108 119.950 0.075 0.000 2.512 728 F HA -0.126 4.392 4.527 -0.016 0.000 0.296 728 F C 1.389 177.147 175.800 -0.070 0.000 1.110 728 F CA 1.748 59.735 58.000 -0.020 0.000 1.446 728 F CB -0.254 38.697 39.000 -0.080 0.000 1.092 728 F HN 0.100 8.251 8.300 0.038 0.171 0.554 729 Y N -3.494 116.913 120.300 0.178 0.000 2.516 729 Y HA -0.175 4.452 4.550 0.129 0.000 0.291 729 Y C -0.565 175.380 175.900 0.074 0.000 1.131 729 Y CA 1.500 59.672 58.100 0.120 0.000 1.281 729 Y CB 0.192 38.715 38.460 0.106 0.000 1.013 729 Y HN -0.776 7.594 8.280 0.420 0.162 0.554 730 N N -3.505 115.294 118.700 0.164 0.000 2.758 730 N HA -0.286 4.467 4.740 0.021 0.000 0.248 730 N C -1.429 174.092 175.510 0.020 0.000 1.076 730 N CA 1.319 54.407 53.050 0.064 0.000 0.696 730 N CB -0.948 37.574 38.487 0.058 0.000 0.979 730 N HN -0.460 7.861 8.380 0.157 0.153 0.550 731 T N -4.206 110.360 114.554 0.020 0.000 2.848 731 T HA 0.330 4.499 4.350 -0.302 0.000 0.285 731 T C -1.407 173.180 174.700 -0.189 0.000 0.995 731 T CA -1.475 60.556 62.100 -0.115 0.000 0.970 731 T CB 2.010 70.955 68.868 0.127 0.000 0.976 731 T HN -0.682 7.605 8.240 0.078 0.000 0.441 732 K N 1.813 121.955 120.400 -0.430 0.000 2.947 732 K HA 0.146 4.386 4.320 -0.134 0.000 0.213 732 K C -2.230 174.189 176.600 -0.302 0.000 2.404 732 K CA 1.561 57.697 56.287 -0.251 0.000 1.481 732 K CB 0.731 33.144 32.500 -0.146 0.000 2.676 732 K HN 0.268 8.023 8.250 -0.826 0.000 0.516 733 P HA 0.240 4.589 4.420 -0.118 0.000 0.245 733 P C -1.276 175.857 177.300 -0.279 0.000 1.740 733 P CA 0.055 63.020 63.100 -0.225 0.000 1.125 733 P CB -0.914 30.697 31.700 -0.147 0.000 1.747 734 Y N 2.295 122.574 120.300 -0.036 0.000 2.522 734 Y HA -0.065 4.458 4.550 -0.045 0.000 0.277 734 Y C 1.355 177.191 175.900 -0.107 0.000 1.104 734 Y CA 1.455 59.523 58.100 -0.054 0.000 1.260 734 Y CB 0.654 39.090 38.460 -0.041 0.000 1.151 734 Y HN 0.166 8.437 8.280 -0.014 0.000 0.539 735 K N -1.920 118.483 120.400 0.004 0.000 2.286 735 K HA 0.037 4.206 4.320 -0.252 0.000 0.203 735 K C -0.059 176.199 176.600 -0.569 0.000 1.078 735 K CA 1.130 57.278 56.287 -0.232 0.000 0.957 735 K CB 0.256 32.689 32.500 -0.111 0.000 1.018 735 K HN 0.112 8.389 8.250 0.046 0.000 0.484 736 H N -4.347 114.737 119.070 0.024 0.000 2.859 736 H HA 0.093 4.652 4.556 0.005 0.000 0.125 736 H C 0.538 175.859 175.328 -0.011 0.000 1.201 736 H CA 0.613 56.664 56.048 0.005 0.000 1.150 736 H CB 1.931 31.697 29.762 0.006 0.000 0.781 736 H HN -0.410 7.874 8.280 0.008 0.000 0.238 737 R N -1.374 119.208 120.500 0.138 0.000 1.200 737 R HA -0.349 4.017 4.340 0.042 0.000 0.019 737 R C -1.163 175.158 176.300 0.036 0.000 0.961 737 R CA 2.415 58.545 56.100 0.050 0.000 1.980 737 R CB -0.882 29.418 30.300 -0.001 0.000 0.141 737 R HN 0.085 8.467 8.270 0.187 0.000 0.730 738 D N 1.668 122.088 120.400 0.033 0.000 2.461 738 D HA 0.164 4.808 4.640 0.007 0.000 0.240 738 D C -1.263 175.054 176.300 0.028 0.000 1.094 738 D CA -0.528 53.482 54.000 0.016 0.000 0.868 738 D CB 0.978 41.777 40.800 -0.002 0.000 1.062 738 D HN 0.059 8.396 8.370 0.038 0.055 0.530 739 D N 6.009 126.417 120.400 0.013 0.000 2.422 739 D HA -0.082 4.571 4.640 0.023 0.000 0.263 739 D C -0.260 176.043 176.300 0.005 0.000 1.334 739 D CA 1.236 55.238 54.000 0.002 0.000 1.105 739 D CB -0.518 40.261 40.800 -0.036 0.000 1.107 739 D HN 0.422 8.793 8.370 0.002 0.000 0.522 740 R N 4.374 124.885 120.500 0.019 0.000 2.428 740 R HA 0.009 4.352 4.340 0.004 0.000 0.193 740 R C 0.936 177.246 176.300 0.017 0.000 0.852 740 R CA 0.445 56.551 56.100 0.011 0.000 1.055 740 R CB 1.178 31.482 30.300 0.007 0.000 1.343 740 R HN -0.003 8.275 8.270 0.036 0.014 0.655 741 L N 1.017 122.258 121.223 0.030 0.000 2.012 741 L HA -0.257 4.096 4.340 0.022 0.000 0.210 741 L C 1.605 178.493 176.870 0.030 0.000 1.073 741 L CA 2.919 57.778 54.840 0.031 0.000 0.748 741 L CB -0.337 41.748 42.059 0.044 0.000 0.891 741 L HN -0.042 8.211 8.230 0.039 0.000 0.431 742 L N -3.026 118.219 121.223 0.037 0.000 2.027 742 L HA -0.325 4.032 4.340 0.029 0.000 0.206 742 L C 2.176 179.051 176.870 0.008 0.000 1.074 742 L CA 2.958 57.812 54.840 0.024 0.000 0.745 742 L CB -1.539 40.528 42.059 0.013 0.000 0.898 742 L HN -0.122 8.137 8.230 0.049 0.000 0.433 743 Q N -1.080 118.721 119.800 0.003 0.000 2.297 743 Q HA -0.349 3.987 4.340 -0.005 0.000 0.208 743 Q C 2.109 178.110 176.000 0.001 0.000 0.981 743 Q CA 2.923 58.725 55.803 -0.002 0.000 0.876 743 Q CB -0.319 28.416 28.738 -0.005 0.000 0.921 743 Q HN 0.163 8.435 8.270 0.004 0.000 0.446 744 A N -2.466 120.357 122.820 0.005 0.000 1.968 744 A HA -0.172 4.149 4.320 0.003 0.000 0.217 744 A C 1.578 179.165 177.584 0.005 0.000 1.169 744 A CA 2.480 54.520 52.037 0.005 0.000 0.638 744 A CB -0.478 18.526 19.000 0.007 0.000 0.812 744 A HN -0.393 7.603 8.150 0.009 0.160 0.446 745 L N -3.372 117.855 121.223 0.007 0.000 2.109 745 L HA -0.171 4.173 4.340 0.007 0.000 0.207 745 L C 1.557 178.429 176.870 0.004 0.000 1.086 745 L CA 2.905 57.750 54.840 0.007 0.000 0.760 745 L CB -0.325 41.740 42.059 0.010 0.000 0.910 745 L HN -0.498 7.604 8.230 0.009 0.133 0.437 746 M N -2.597 117.004 119.600 0.002 0.000 2.213 746 M HA -0.281 4.199 4.480 0.000 0.000 0.263 746 M C 2.138 178.438 176.300 -0.000 0.000 1.062 746 M CA 2.993 58.293 55.300 -0.000 0.000 1.105 746 M CB -0.579 32.019 32.600 -0.003 0.000 1.385 746 M HN -0.597 7.695 8.290 0.002 0.000 0.417 747 D N 0.446 120.846 120.400 -0.000 0.000 2.219 747 D HA -0.149 4.490 4.640 -0.001 0.000 0.205 747 D C 1.776 178.076 176.300 0.001 0.000 0.970 747 D CA 3.061 57.061 54.000 -0.000 0.000 0.851 747 D CB -0.267 40.533 40.800 -0.000 0.000 0.943 747 D HN -0.462 7.888 8.370 0.001 0.021 0.488 748 I N -4.637 115.934 120.570 0.002 0.000 2.335 748 I HA -0.259 3.912 4.170 0.002 0.000 0.251 748 I C 1.323 177.440 176.117 0.001 0.000 1.129 748 I CA 2.004 63.305 61.300 0.002 0.000 1.402 748 I CB -0.980 37.022 38.000 0.003 0.000 1.069 748 I HN -0.774 7.301 8.210 0.002 0.137 0.424 749 L N -9.018 112.206 121.223 0.001 0.000 2.567 749 L HA 0.278 4.618 4.340 0.001 0.000 0.225 749 L C 1.240 178.110 176.870 -0.000 0.000 1.119 749 L CA 0.321 55.161 54.840 0.001 0.000 0.871 749 L CB -0.846 41.214 42.059 0.001 0.000 1.036 749 L HN -0.682 7.525 8.230 0.001 0.024 0.459 750 N N 0.270 118.970 118.700 -0.000 0.000 2.166 750 N HA -0.196 4.543 4.740 -0.001 0.000 0.186 750 N C 0.431 175.941 175.510 -0.001 0.000 1.019 750 N CA 2.814 55.864 53.050 -0.001 0.000 0.856 750 N CB 0.376 38.862 38.487 -0.001 0.000 0.993 750 N HN -0.234 7.942 8.380 -0.000 0.203 0.426 751 E N -2.438 117.762 120.200 -0.000 0.000 2.651 751 E HA 0.176 4.526 4.350 -0.000 0.000 0.213 751 E C -1.364 175.236 176.600 0.000 0.000 1.028 751 E CA -0.331 56.069 56.400 -0.000 0.000 1.183 751 E CB 0.089 29.789 29.700 -0.000 0.000 1.188 751 E HN -0.378 7.966 8.360 -0.000 0.016 0.444 752 E N -0.572 119.628 120.200 0.000 0.000 2.829 752 E HA 0.187 4.537 4.350 0.000 0.000 0.350 752 E C -2.036 174.564 176.600 0.000 0.000 1.119 752 E CA -0.306 56.094 56.400 0.000 0.000 0.764 752 E CB 0.680 30.380 29.700 0.001 0.000 1.576 752 E HN -0.677 7.532 8.360 -0.000 0.151 0.379 753 N N 0.000 118.700 118.700 0.000 0.000 1.763 753 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 753 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 753 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 753 N HN 0.000 8.380 8.380 0.000 0.000 0.667