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 2ke3_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 4.482 4.470 0.019 0.000 0.327 711 S C 0.000 174.603 174.600 0.004 0.000 1.055 711 S CA 0.000 58.208 58.200 0.014 0.000 1.107 711 S CB 0.000 63.208 63.200 0.013 0.000 0.593 712 K N 0.206 120.606 120.400 0.001 0.000 2.585 712 K HA 0.218 4.525 4.320 -0.022 0.000 0.198 712 K C -0.446 176.151 176.600 -0.006 0.000 1.403 712 K CA 0.209 56.490 56.287 -0.009 0.000 1.021 712 K CB 1.013 33.509 32.500 -0.007 0.000 1.558 712 K HN -0.357 7.896 8.250 0.005 0.000 0.524 713 L N 0.597 121.821 121.223 0.001 0.000 3.717 713 L HA -0.298 4.044 4.340 0.004 0.000 0.411 713 L C -0.929 175.940 176.870 -0.002 0.000 1.233 713 L CA 1.151 55.992 54.840 0.003 0.000 0.917 713 L CB -1.359 40.705 42.059 0.008 0.000 1.902 713 L HN -0.053 8.179 8.230 0.003 0.000 0.894 714 E N -1.151 119.046 120.200 -0.005 0.000 2.442 714 E HA 0.236 4.581 4.350 -0.008 0.000 0.271 714 E C 0.094 176.689 176.600 -0.007 0.000 1.002 714 E CA -0.400 55.995 56.400 -0.010 0.000 0.864 714 E CB 1.652 31.341 29.700 -0.018 0.000 1.573 714 E HN -0.288 8.060 8.360 -0.004 0.009 0.456 715 G N 0.627 109.420 108.800 -0.010 0.000 3.782 715 G HA2 0.187 4.145 3.960 -0.004 0.000 0.288 715 G HA3 0.187 4.143 3.960 -0.008 0.000 0.288 715 G C -0.867 174.029 174.900 -0.006 0.000 1.300 715 G CA 0.097 45.193 45.100 -0.007 0.000 1.261 715 G HN -0.016 8.265 8.290 -0.014 0.000 0.591 716 S N -1.043 114.654 115.700 -0.005 0.000 2.718 716 S HA 0.513 4.984 4.470 0.001 0.000 0.292 716 S C -0.774 173.833 174.600 0.011 0.000 1.125 716 S CA -0.343 57.858 58.200 0.002 0.000 1.013 716 S CB 1.884 65.084 63.200 0.000 0.000 1.192 716 S HN -0.249 7.967 8.310 -0.005 0.091 0.535 717 E N -0.067 120.146 120.200 0.022 0.000 2.375 717 E HA 0.175 4.535 4.350 0.018 0.000 0.280 717 E C -1.932 174.688 176.600 0.033 0.000 0.972 717 E CA -0.340 56.074 56.400 0.023 0.000 0.782 717 E CB 1.849 31.560 29.700 0.019 0.000 1.229 717 E HN 0.021 8.400 8.360 0.031 0.000 0.439 718 D N 0.145 120.561 120.400 0.027 0.000 10.877 718 D HA -0.230 4.423 4.640 0.021 0.000 0.363 718 D C -1.064 175.259 176.300 0.039 0.000 3.090 718 D CA 0.882 54.898 54.000 0.028 0.000 2.557 718 D CB 0.543 41.358 40.800 0.025 0.000 1.149 718 D HN -0.030 8.353 8.370 0.021 0.000 0.960 719 S N -0.072 115.648 115.700 0.032 0.000 2.528 719 S HA 0.149 4.655 4.470 0.060 0.000 0.303 719 S C -0.916 173.701 174.600 0.028 0.000 1.123 719 S CA 0.108 58.332 58.200 0.041 0.000 1.138 719 S CB 0.007 63.225 63.200 0.031 0.000 0.984 719 S HN 0.139 8.462 8.310 0.022 0.000 0.474 720 L N 7.999 129.247 121.223 0.041 0.000 3.320 720 L HA 0.279 4.572 4.340 -0.078 0.000 0.331 720 L C -1.553 175.192 176.870 -0.210 0.000 1.306 720 L CA 0.608 55.404 54.840 -0.074 0.000 0.892 720 L CB -0.060 41.934 42.059 -0.107 0.000 1.337 720 L HN 0.517 8.812 8.230 0.107 0.000 0.604 721 Y N -2.248 118.076 120.300 0.040 0.000 2.594 721 Y HA -0.090 4.511 4.550 0.085 0.000 0.282 721 Y C 1.463 177.428 175.900 0.108 0.000 1.081 721 Y CA 0.562 58.704 58.100 0.070 0.000 1.025 721 Y CB 1.046 39.526 38.460 0.034 0.000 1.381 721 Y HN -0.390 7.967 8.280 0.128 0.000 0.550 722 S N 1.278 117.103 115.700 0.209 0.000 2.419 722 S HA -0.385 4.135 4.470 0.083 0.000 0.235 722 S C 1.583 176.251 174.600 0.114 0.000 1.019 722 S CA 4.002 62.267 58.200 0.108 0.000 0.982 722 S CB -0.260 62.964 63.200 0.041 0.000 0.789 722 S HN 0.327 8.753 8.310 0.193 0.000 0.490 723 D N 1.616 122.091 120.400 0.125 0.000 2.077 723 D HA -0.261 4.424 4.640 0.075 0.000 0.196 723 D C 1.939 178.331 176.300 0.152 0.000 0.986 723 D CA 3.635 57.699 54.000 0.107 0.000 0.829 723 D CB -0.481 40.367 40.800 0.080 0.000 0.983 723 D HN 0.203 8.605 8.370 0.122 0.041 0.453 724 Y N 0.799 121.154 120.300 0.091 0.000 2.293 724 Y HA -0.236 4.381 4.550 0.111 0.000 0.291 724 Y C 0.954 177.025 175.900 0.286 0.000 1.137 724 Y CA 2.546 60.737 58.100 0.152 0.000 1.202 724 Y CB 0.069 38.616 38.460 0.144 0.000 0.990 724 Y HN -0.863 7.606 8.280 0.315 0.000 0.537 725 V N -1.859 118.225 119.914 0.283 0.000 2.591 725 V HA -0.374 3.888 4.120 0.237 0.000 0.249 725 V C 1.743 177.960 176.094 0.206 0.000 1.053 725 V CA 2.012 64.454 62.300 0.237 0.000 1.068 725 V CB -0.757 31.189 31.823 0.204 0.000 0.689 725 V HN 0.005 8.399 8.190 0.375 0.021 0.462 726 D N -0.072 120.402 120.400 0.123 0.000 2.221 726 D HA -0.253 4.491 4.640 0.174 0.000 0.204 726 D C 2.052 178.395 176.300 0.072 0.000 0.982 726 D CA 3.628 57.698 54.000 0.117 0.000 0.857 726 D CB -0.448 40.396 40.800 0.074 0.000 0.934 726 D HN 0.174 8.411 8.370 0.118 0.204 0.475 727 V N -2.187 117.692 119.914 -0.058 0.000 2.407 727 V HA -0.367 3.637 4.120 -0.193 0.000 0.248 727 V C 0.660 176.547 176.094 -0.344 0.000 1.055 727 V CA 3.595 65.724 62.300 -0.286 0.000 1.049 727 V CB 0.053 31.533 31.823 -0.572 0.000 0.662 727 V HN -0.774 7.354 8.190 -0.047 0.035 0.455 728 F N -4.258 115.656 119.950 -0.059 0.000 2.387 728 F HA -0.126 4.381 4.527 -0.033 0.000 0.294 728 F C 1.558 177.397 175.800 0.066 0.000 1.093 728 F CA 1.672 59.663 58.000 -0.015 0.000 1.420 728 F CB 0.127 39.107 39.000 -0.033 0.000 1.086 728 F HN -0.809 7.496 8.300 0.193 0.111 0.531 729 Y N -0.353 120.032 120.300 0.142 0.000 2.145 729 Y HA -0.320 4.281 4.550 0.084 0.000 0.286 729 Y C 0.718 176.642 175.900 0.041 0.000 1.145 729 Y CA 2.538 60.687 58.100 0.081 0.000 1.148 729 Y CB 0.277 38.779 38.460 0.069 0.000 0.981 729 Y HN -0.213 8.245 8.280 0.416 0.072 0.507 730 N N -1.529 117.244 118.700 0.122 0.000 2.441 730 N HA -0.134 4.619 4.740 0.022 0.000 0.251 730 N C -1.122 174.377 175.510 -0.019 0.000 1.242 730 N CA 1.782 54.850 53.050 0.030 0.000 0.898 730 N CB 0.255 38.757 38.487 0.025 0.000 1.100 730 N HN -0.456 8.025 8.380 0.168 0.000 0.443 731 T N -1.298 113.237 114.554 -0.031 0.000 4.553 731 T HA 0.090 4.425 4.350 -0.026 0.000 0.321 731 T C -1.499 173.191 174.700 -0.016 0.000 0.893 731 T CA -0.000 62.081 62.100 -0.031 0.000 0.879 731 T CB -0.001 68.837 68.868 -0.049 0.000 1.001 731 T HN -0.007 8.219 8.240 -0.025 0.000 0.439 732 K N 2.061 122.462 120.400 0.002 0.000 2.950 732 K HA 0.337 4.676 4.320 0.032 0.000 0.199 732 K C -2.464 174.175 176.600 0.065 0.000 1.144 732 K CA -1.555 54.749 56.287 0.029 0.000 0.983 732 K CB 1.237 33.745 32.500 0.014 0.000 1.187 732 K HN -0.280 7.971 8.250 0.002 0.000 0.595 733 P HA 0.079 4.518 4.420 0.031 0.000 0.276 733 P C -1.438 175.943 177.300 0.135 0.000 1.264 733 P CA 0.123 63.253 63.100 0.050 0.000 0.769 733 P CB 0.074 31.770 31.700 -0.007 0.000 0.840 734 Y N 1.726 122.014 120.300 -0.020 0.000 3.359 734 Y HA -0.007 4.542 4.550 -0.000 0.000 0.213 734 Y C -2.006 173.919 175.900 0.042 0.000 0.832 734 Y CA 0.368 58.473 58.100 0.009 0.000 1.172 734 Y CB 1.133 39.606 38.460 0.022 0.000 1.273 734 Y HN 0.155 8.501 8.280 0.111 0.000 0.690 735 K N 1.146 121.597 120.400 0.086 0.000 2.502 735 K HA 0.386 4.820 4.320 0.191 0.000 0.254 735 K C -0.888 175.724 176.600 0.021 0.000 0.947 735 K CA -0.375 55.974 56.287 0.103 0.000 0.834 735 K CB 0.970 33.517 32.500 0.077 0.000 1.112 735 K HN -0.223 8.026 8.250 -0.002 0.000 0.427 736 H N 3.520 122.589 119.070 -0.002 0.000 2.546 736 H HA 0.282 4.817 4.556 -0.035 0.000 0.365 736 H C -0.184 175.140 175.328 -0.007 0.000 1.220 736 H CA 0.580 56.617 56.048 -0.019 0.000 1.386 736 H CB 1.358 31.107 29.762 -0.021 0.000 1.510 736 H HN 0.359 8.839 8.280 0.332 0.000 0.591 737 R N 0.467 121.024 120.500 0.094 0.000 2.594 737 R HA 0.180 4.557 4.340 0.061 0.000 0.265 737 R C -0.787 175.539 176.300 0.043 0.000 1.070 737 R CA -0.398 55.733 56.100 0.052 0.000 0.909 737 R CB 2.192 32.502 30.300 0.018 0.000 1.243 737 R HN 0.066 8.387 8.270 0.084 0.000 0.455 738 D N 3.588 124.009 120.400 0.034 0.000 2.183 738 D HA -0.118 4.540 4.640 0.030 0.000 0.205 738 D C 1.074 177.382 176.300 0.014 0.000 0.962 738 D CA 2.513 56.527 54.000 0.025 0.000 0.849 738 D CB 0.294 41.105 40.800 0.020 0.000 0.978 738 D HN 0.315 8.704 8.370 0.033 0.000 0.488 739 D N -0.125 120.281 120.400 0.010 0.000 2.219 739 D HA -0.189 4.454 4.640 0.004 0.000 0.205 739 D C 2.036 178.335 176.300 -0.001 0.000 0.970 739 D CA 2.361 56.364 54.000 0.004 0.000 0.851 739 D CB -0.410 40.393 40.800 0.004 0.000 0.943 739 D HN 0.133 8.511 8.370 0.013 0.000 0.488 740 R N -1.153 119.344 120.500 -0.004 0.000 2.096 740 R HA -0.282 4.048 4.340 -0.017 0.000 0.240 740 R C 2.217 178.509 176.300 -0.013 0.000 1.139 740 R CA 3.085 59.176 56.100 -0.015 0.000 0.952 740 R CB -0.326 29.957 30.300 -0.027 0.000 0.854 740 R HN 0.137 8.377 8.270 0.001 0.030 0.436 741 L N -3.571 117.648 121.223 -0.006 0.000 2.127 741 L HA -0.226 4.109 4.340 -0.009 0.000 0.211 741 L C 1.581 178.447 176.870 -0.005 0.000 1.089 741 L CA 3.224 58.061 54.840 -0.005 0.000 0.757 741 L CB -0.927 41.133 42.059 0.002 0.000 0.899 741 L HN -0.700 7.530 8.230 -0.000 0.000 0.434 742 L N -2.990 118.231 121.223 -0.003 0.000 2.141 742 L HA -0.349 3.990 4.340 -0.003 0.000 0.209 742 L C 2.329 179.196 176.870 -0.006 0.000 1.094 742 L CA 3.040 57.878 54.840 -0.003 0.000 0.763 742 L CB -0.712 41.346 42.059 -0.002 0.000 0.908 742 L HN -0.744 7.367 8.230 -0.002 0.118 0.437 743 Q N -1.450 118.345 119.800 -0.008 0.000 2.084 743 Q HA -0.346 3.989 4.340 -0.009 0.000 0.202 743 Q C 2.395 178.388 176.000 -0.011 0.000 0.978 743 Q CA 2.575 58.371 55.803 -0.010 0.000 0.844 743 Q CB -1.039 27.691 28.738 -0.014 0.000 0.898 743 Q HN -0.430 7.699 8.270 -0.009 0.136 0.426 744 A N -0.338 122.475 122.820 -0.013 0.000 1.872 744 A HA -0.215 4.096 4.320 -0.014 0.000 0.214 744 A C 2.265 179.843 177.584 -0.009 0.000 1.187 744 A CA 2.889 54.918 52.037 -0.013 0.000 0.614 744 A CB -0.671 18.320 19.000 -0.015 0.000 0.826 744 A HN -0.623 7.519 8.150 -0.013 0.000 0.442 745 L N -2.610 118.609 121.223 -0.007 0.000 2.017 745 L HA -0.393 3.943 4.340 -0.006 0.000 0.208 745 L C 2.552 179.419 176.870 -0.005 0.000 1.073 745 L CA 3.130 57.967 54.840 -0.006 0.000 0.745 745 L CB -0.209 41.847 42.059 -0.004 0.000 0.894 745 L HN -0.139 8.087 8.230 -0.008 0.000 0.432 746 M N -3.257 116.340 119.600 -0.005 0.000 2.319 746 M HA -0.300 4.178 4.480 -0.004 0.000 0.265 746 M C 2.328 178.625 176.300 -0.005 0.000 1.068 746 M CA 2.294 57.591 55.300 -0.004 0.000 1.118 746 M CB -1.196 31.402 32.600 -0.004 0.000 1.395 746 M HN 0.348 8.515 8.290 -0.005 0.120 0.435 747 D N 0.751 121.147 120.400 -0.006 0.000 2.178 747 D HA -0.219 4.417 4.640 -0.006 0.000 0.201 747 D C 2.288 178.584 176.300 -0.006 0.000 0.980 747 D CA 3.643 57.639 54.000 -0.007 0.000 0.842 747 D CB -0.440 40.355 40.800 -0.009 0.000 0.948 747 D HN -0.189 7.956 8.370 -0.007 0.220 0.472 748 I N -0.881 119.686 120.570 -0.006 0.000 2.142 748 I HA -0.473 3.694 4.170 -0.005 0.000 0.240 748 I C 2.330 178.444 176.117 -0.004 0.000 1.078 748 I CA 3.719 65.016 61.300 -0.005 0.000 1.343 748 I CB 0.017 38.014 38.000 -0.005 0.000 1.046 748 I HN -0.754 7.435 8.210 -0.006 0.017 0.405 749 L N -1.196 120.024 121.223 -0.004 0.000 2.131 749 L HA -0.335 4.003 4.340 -0.003 0.000 0.210 749 L C 2.348 179.216 176.870 -0.003 0.000 1.092 749 L CA 3.295 58.133 54.840 -0.003 0.000 0.759 749 L CB -0.669 41.388 42.059 -0.003 0.000 0.903 749 L HN -0.414 7.813 8.230 -0.004 0.000 0.435 750 N N -1.511 117.187 118.700 -0.003 0.000 2.205 750 N HA -0.270 4.468 4.740 -0.003 0.000 0.186 750 N C 1.986 177.494 175.510 -0.003 0.000 1.015 750 N CA 2.648 55.697 53.050 -0.003 0.000 0.862 750 N CB -0.375 38.109 38.487 -0.004 0.000 0.986 750 N HN -0.315 7.947 8.380 -0.004 0.116 0.429 751 E N -1.524 118.674 120.200 -0.003 0.000 2.153 751 E HA -0.208 4.141 4.350 -0.003 0.000 0.194 751 E C 0.212 176.810 176.600 -0.002 0.000 0.988 751 E CA 2.009 58.408 56.400 -0.003 0.000 0.811 751 E CB 0.562 30.261 29.700 -0.003 0.000 0.746 751 E HN -0.501 7.721 8.360 -0.003 0.136 0.466 752 E N -2.927 117.271 120.200 -0.002 0.000 2.611 752 E HA 0.150 4.499 4.350 -0.001 0.000 0.385 752 E C -2.250 174.349 176.600 -0.002 0.000 1.045 752 E CA 0.117 56.516 56.400 -0.002 0.000 0.712 752 E CB 0.389 30.088 29.700 -0.002 0.000 1.519 752 E HN -0.537 7.695 8.360 -0.002 0.127 0.389 753 N N 0.000 118.699 118.700 -0.002 0.000 1.763 753 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 753 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 753 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 753 N HN 0.000 8.379 8.380 -0.002 0.000 0.667