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 2k9j_1_B DATA FIRST_RESID 685 DATA SEQUENCE PESPKGPDIL VVLLSVMGAI LLIGLAALLI WKLLITIHDR KEF 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 685 P HA 0.000 4.420 4.420 0.001 0.000 0.216 685 P C 0.000 177.300 177.300 0.001 0.000 1.155 685 P CA 0.000 63.100 63.100 0.001 0.000 0.800 685 P CB 0.000 31.700 31.700 0.001 0.000 0.726 686 E N 1.167 121.368 120.200 0.001 0.000 2.070 686 E HA -0.242 4.108 4.350 0.001 0.000 0.249 686 E C -0.756 175.844 176.600 0.001 0.000 1.247 686 E CA 1.040 57.441 56.400 0.001 0.000 1.009 686 E CB -1.458 28.242 29.700 0.001 0.000 1.093 686 E HN 0.175 8.535 8.360 0.001 0.000 0.443 687 S N 2.181 117.882 115.700 0.001 0.000 4.567 687 S HA -0.042 4.482 4.470 0.001 -0.053 0.101 687 S C -2.369 172.232 174.600 0.001 0.000 0.888 687 S CA -0.337 57.864 58.200 0.001 0.000 0.883 687 S CB -0.778 62.422 63.200 0.001 0.000 0.412 687 S HN 0.201 8.498 8.310 0.001 0.014 0.787 688 P HA -0.171 4.250 4.420 0.001 0.000 0.218 688 P C -0.179 177.122 177.300 0.001 0.000 1.148 688 P CA 2.052 65.152 63.100 0.001 0.000 0.822 688 P CB 0.344 32.045 31.700 0.001 0.000 0.784 689 K N -5.626 114.775 120.400 0.001 0.000 2.585 689 K HA 0.105 4.426 4.320 0.001 0.000 0.210 689 K C 0.506 177.107 176.600 0.001 0.000 1.504 689 K CA -0.844 55.444 56.287 0.001 0.000 1.029 689 K CB 0.965 33.466 32.500 0.001 0.000 1.332 689 K HN -0.438 7.788 8.250 0.001 0.024 0.569 690 G N 0.915 109.716 108.800 0.001 0.000 2.723 690 G HA2 -0.337 3.623 3.960 0.001 0.000 0.356 690 G HA3 -0.337 3.623 3.960 0.001 0.000 0.356 690 G C -1.824 173.077 174.900 0.001 0.000 1.164 690 G CA 0.695 45.796 45.100 0.001 0.000 0.939 690 G HN 0.092 8.407 8.290 0.001 -0.024 0.570 691 P HA -0.008 4.413 4.420 0.001 0.000 0.229 691 P C -0.732 176.569 177.300 0.002 0.000 1.597 691 P CA -0.122 62.979 63.100 0.001 0.000 1.030 691 P CB -1.208 30.493 31.700 0.001 0.000 1.897 692 D N 1.572 121.973 120.400 0.002 0.000 2.384 692 D HA -0.264 4.377 4.640 0.002 0.000 0.222 692 D C 1.255 177.556 176.300 0.002 0.000 0.976 692 D CA 1.993 55.994 54.000 0.002 0.000 0.915 692 D CB -0.313 40.488 40.800 0.002 0.000 0.896 692 D HN 0.869 9.187 8.370 0.001 0.053 0.523 693 I N 0.822 121.393 120.570 0.002 0.000 2.264 693 I HA -0.447 3.725 4.170 0.002 0.000 0.248 693 I C 1.302 177.421 176.117 0.002 0.000 1.111 693 I CA 3.363 64.664 61.300 0.002 0.000 1.382 693 I CB 0.112 38.113 38.000 0.002 0.000 1.060 693 I HN -0.336 7.763 8.210 0.002 0.112 0.418 694 L N -1.600 119.624 121.223 0.002 0.000 2.017 694 L HA -0.443 3.899 4.340 0.002 0.000 0.208 694 L C 2.064 178.936 176.870 0.003 0.000 1.073 694 L CA 3.364 58.206 54.840 0.002 0.000 0.745 694 L CB -0.422 41.638 42.059 0.002 0.000 0.894 694 L HN 0.075 8.188 8.230 0.002 0.118 0.432 695 V N -0.582 119.334 119.914 0.002 0.000 2.307 695 V HA -0.468 3.653 4.120 0.003 0.000 0.245 695 V C 2.068 178.164 176.094 0.003 0.000 1.045 695 V CA 4.737 67.038 62.300 0.002 0.000 1.024 695 V CB -0.499 31.325 31.823 0.002 0.000 0.651 695 V HN -0.767 7.355 8.190 0.002 0.069 0.449 696 V N 0.173 120.088 119.914 0.003 0.000 2.358 696 V HA -0.522 3.600 4.120 0.003 0.000 0.246 696 V C 1.800 177.896 176.094 0.003 0.000 1.047 696 V CA 4.754 67.056 62.300 0.003 0.000 1.035 696 V CB -0.181 31.643 31.823 0.002 0.000 0.658 696 V HN 0.926 8.971 8.190 0.002 0.147 0.452 697 L N -0.226 120.999 121.223 0.003 0.000 2.046 697 L HA -0.307 4.035 4.340 0.004 0.000 0.208 697 L C 1.545 178.417 176.870 0.004 0.000 1.077 697 L CA 3.493 58.335 54.840 0.003 0.000 0.747 697 L CB -0.364 41.697 42.059 0.003 0.000 0.896 697 L HN 0.415 8.508 8.230 0.003 0.138 0.432 698 L N -2.065 119.160 121.223 0.004 0.000 2.046 698 L HA -0.475 3.867 4.340 0.004 0.000 0.208 698 L C 2.226 179.098 176.870 0.004 0.000 1.077 698 L CA 3.522 58.364 54.840 0.004 0.000 0.747 698 L CB -0.667 41.394 42.059 0.004 0.000 0.896 698 L HN 0.251 8.371 8.230 0.003 0.112 0.432 699 S N 0.378 116.080 115.700 0.004 0.000 2.368 699 S HA -0.337 4.135 4.470 0.004 0.000 0.225 699 S C 2.045 176.648 174.600 0.005 0.000 1.030 699 S CA 4.561 62.764 58.200 0.004 0.000 0.999 699 S CB -0.243 62.959 63.200 0.004 0.000 0.844 699 S HN 0.349 8.470 8.310 0.004 0.192 0.459 700 V N 2.705 122.621 119.914 0.004 0.000 2.295 700 V HA -0.583 3.540 4.120 0.005 0.000 0.246 700 V C 1.551 177.649 176.094 0.006 0.000 1.049 700 V CA 4.768 67.071 62.300 0.005 0.000 1.024 700 V CB -0.121 31.705 31.823 0.004 0.000 0.648 700 V HN 0.726 8.788 8.190 0.004 0.130 0.447 701 M N -1.186 118.418 119.600 0.006 0.000 2.117 701 M HA -0.390 4.095 4.480 0.007 0.000 0.262 701 M C 2.467 178.772 176.300 0.008 0.000 1.065 701 M CA 4.279 59.583 55.300 0.007 0.000 1.114 701 M CB -0.210 32.393 32.600 0.006 0.000 1.361 701 M HN 0.685 8.859 8.290 0.005 0.119 0.408 702 G N -1.948 106.856 108.800 0.007 0.000 2.402 702 G HA2 -0.342 3.623 3.960 0.008 0.000 0.216 702 G HA3 -0.342 3.622 3.960 0.007 0.000 0.216 702 G C 0.518 175.423 174.900 0.008 0.000 1.162 702 G CA 1.910 47.015 45.100 0.007 0.000 0.777 702 G HN 0.446 8.555 8.290 0.006 0.184 0.539 703 A N 2.157 124.981 122.820 0.008 0.000 1.902 703 A HA -0.232 4.093 4.320 0.008 0.000 0.217 703 A C 2.105 179.695 177.584 0.010 0.000 1.181 703 A CA 2.847 54.888 52.037 0.008 0.000 0.623 703 A CB -0.648 18.356 19.000 0.006 0.000 0.818 703 A HN 0.199 8.246 8.150 0.007 0.107 0.443 704 I N -1.448 119.128 120.570 0.010 0.000 2.252 704 I HA -0.558 3.619 4.170 0.012 0.000 0.245 704 I C 1.777 177.903 176.117 0.015 0.000 1.102 704 I CA 4.133 65.440 61.300 0.012 0.000 1.385 704 I CB -0.115 37.892 38.000 0.011 0.000 1.064 704 I HN -0.343 7.872 8.210 0.009 0.000 0.414 705 L N -0.783 120.449 121.223 0.014 0.000 2.042 705 L HA -0.422 3.929 4.340 0.018 0.000 0.210 705 L C 2.305 179.186 176.870 0.018 0.000 1.076 705 L CA 3.311 58.160 54.840 0.016 0.000 0.749 705 L CB -0.531 41.536 42.059 0.013 0.000 0.893 705 L HN -0.311 7.926 8.230 0.012 0.000 0.432 706 L N -0.861 120.371 121.223 0.015 0.000 2.046 706 L HA -0.372 3.979 4.340 0.017 0.000 0.208 706 L C 1.998 178.880 176.870 0.019 0.000 1.077 706 L CA 3.817 58.667 54.840 0.016 0.000 0.747 706 L CB -0.140 41.926 42.059 0.013 0.000 0.896 706 L HN -0.300 7.933 8.230 0.013 0.004 0.432 707 I N -1.499 119.082 120.570 0.018 0.000 2.226 707 I HA -0.563 3.618 4.170 0.018 0.000 0.245 707 I C 1.913 178.047 176.117 0.028 0.000 1.100 707 I CA 4.418 65.730 61.300 0.019 0.000 1.374 707 I CB -0.492 37.517 38.000 0.014 0.000 1.057 707 I HN 0.041 8.185 8.210 0.016 0.075 0.413 708 G N -0.276 108.542 108.800 0.030 0.000 2.421 708 G HA2 -0.325 3.664 3.960 0.048 0.000 0.216 708 G HA3 -0.325 3.658 3.960 0.038 0.000 0.216 708 G C 1.052 175.982 174.900 0.050 0.000 1.171 708 G CA 2.113 47.238 45.100 0.042 0.000 0.775 708 G HN 0.481 8.672 8.290 0.025 0.114 0.543 709 L N 1.637 122.883 121.223 0.039 0.000 2.046 709 L HA -0.256 4.110 4.340 0.043 0.000 0.208 709 L C 1.718 178.616 176.870 0.048 0.000 1.077 709 L CA 2.540 57.405 54.840 0.040 0.000 0.747 709 L CB -0.460 41.616 42.059 0.029 0.000 0.896 709 L HN 0.117 8.258 8.230 0.032 0.107 0.432 710 A N -1.421 121.424 122.820 0.041 0.000 1.902 710 A HA -0.376 3.968 4.320 0.040 0.000 0.217 710 A C 1.904 179.521 177.584 0.054 0.000 1.181 710 A CA 3.171 55.232 52.037 0.040 0.000 0.623 710 A CB -1.017 18.000 19.000 0.028 0.000 0.818 710 A HN 0.440 8.502 8.150 0.034 0.108 0.443 711 A N -1.339 121.516 122.820 0.058 0.000 1.902 711 A HA -0.253 4.093 4.320 0.044 0.000 0.217 711 A C 1.851 179.522 177.584 0.145 0.000 1.181 711 A CA 2.885 54.965 52.037 0.071 0.000 0.623 711 A CB -0.768 18.267 19.000 0.058 0.000 0.818 711 A HN 0.023 8.203 8.150 0.051 0.000 0.443 712 L N -1.225 120.089 121.223 0.153 0.000 2.046 712 L HA -0.308 4.216 4.340 0.307 0.000 0.208 712 L C 1.695 178.667 176.870 0.170 0.000 1.077 712 L CA 2.849 57.804 54.840 0.192 0.000 0.747 712 L CB 0.114 42.239 42.059 0.111 0.000 0.896 712 L HN -0.449 7.849 8.230 0.113 0.000 0.432 713 L N -0.687 120.604 121.223 0.113 0.000 2.046 713 L HA -0.355 4.034 4.340 0.081 0.000 0.208 713 L C 1.777 178.716 176.870 0.115 0.000 1.077 713 L CA 3.277 58.172 54.840 0.092 0.000 0.747 713 L CB -0.229 41.867 42.059 0.062 0.000 0.896 713 L HN -0.183 8.024 8.230 0.094 0.080 0.432 714 I N -1.202 119.438 120.570 0.116 0.000 2.226 714 I HA -0.548 3.673 4.170 0.085 0.000 0.245 714 I C 1.583 177.808 176.117 0.180 0.000 1.100 714 I CA 4.270 65.634 61.300 0.105 0.000 1.374 714 I CB -0.349 37.684 38.000 0.054 0.000 1.057 714 I HN -0.273 7.922 8.210 0.105 0.078 0.413 715 W N -0.421 120.889 121.300 0.016 0.000 2.338 715 W HA -0.423 4.246 4.660 0.016 0.000 0.304 715 W C 1.829 178.360 176.519 0.021 0.000 1.212 715 W CA 2.589 59.943 57.345 0.015 0.000 1.264 715 W CB -0.526 28.937 29.460 0.006 0.000 1.142 715 W HN -0.272 8.100 8.180 0.319 0.000 0.512 716 K N -1.170 119.384 120.400 0.258 0.000 2.057 716 K HA -0.368 3.997 4.320 0.076 0.000 0.207 716 K C 2.729 179.409 176.600 0.133 0.000 1.049 716 K CA 3.324 59.687 56.287 0.126 0.000 0.931 716 K CB -0.430 32.115 32.500 0.075 0.000 0.714 716 K HN -0.515 7.801 8.250 0.253 0.086 0.440 717 L N 0.143 121.446 121.223 0.134 0.000 2.046 717 L HA -0.296 4.097 4.340 0.089 0.000 0.208 717 L C 1.895 178.853 176.870 0.146 0.000 1.077 717 L CA 3.286 58.193 54.840 0.111 0.000 0.747 717 L CB -0.207 41.904 42.059 0.086 0.000 0.896 717 L HN -0.159 8.074 8.230 0.139 0.080 0.432 718 L N -1.313 120.029 121.223 0.197 0.000 2.046 718 L HA -0.468 4.021 4.340 0.249 0.000 0.208 718 L C 2.314 179.397 176.870 0.354 0.000 1.077 718 L CA 3.766 58.767 54.840 0.270 0.000 0.747 718 L CB -0.346 41.862 42.059 0.248 0.000 0.896 718 L HN -0.128 8.145 8.230 0.206 0.081 0.432 719 I N 0.027 120.749 120.570 0.253 0.000 2.252 719 I HA -0.454 3.827 4.170 0.186 0.000 0.245 719 I C 2.097 178.315 176.117 0.168 0.000 1.102 719 I CA 4.228 65.638 61.300 0.183 0.000 1.385 719 I CB 0.130 38.183 38.000 0.088 0.000 1.064 719 I HN -0.088 8.273 8.210 0.252 0.000 0.414 720 T N 3.039 117.671 114.554 0.129 0.000 2.720 720 T HA -0.415 3.980 4.350 0.075 0.000 0.268 720 T C 1.916 176.670 174.700 0.090 0.000 1.037 720 T CA 5.823 67.978 62.100 0.091 0.000 1.144 720 T CB -0.403 68.506 68.868 0.069 0.000 0.864 720 T HN 0.301 8.446 8.240 0.130 0.173 0.444 721 I N 1.227 121.855 120.570 0.097 0.000 2.179 721 I HA -0.614 3.564 4.170 0.012 0.000 0.242 721 I C 1.690 177.800 176.117 -0.012 0.000 1.088 721 I CA 4.344 65.658 61.300 0.023 0.000 1.357 721 I CB -0.160 37.830 38.000 -0.017 0.000 1.051 721 I HN 0.355 8.535 8.210 0.127 0.106 0.409 722 H N -0.560 118.540 119.070 0.050 0.000 2.353 722 H HA -0.369 4.212 4.556 0.042 0.000 0.300 722 H C 1.297 176.654 175.328 0.049 0.000 1.090 722 H CA 4.178 60.255 56.048 0.048 0.000 1.327 722 H CB -0.187 29.608 29.762 0.054 0.000 1.383 722 H HN -0.261 8.203 8.280 0.307 0.000 0.508 723 D N -3.046 117.456 120.400 0.170 0.000 2.144 723 D HA -0.181 4.527 4.640 0.113 0.000 0.200 723 D C 2.449 178.803 176.300 0.089 0.000 0.978 723 D CA 2.266 56.332 54.000 0.111 0.000 0.833 723 D CB 0.580 41.431 40.800 0.084 0.000 0.961 723 D HN 0.114 8.475 8.370 0.187 0.121 0.470 724 R N -0.235 120.308 120.500 0.073 0.000 2.073 724 R HA -0.274 4.101 4.340 0.059 0.000 0.229 724 R C 1.917 178.259 176.300 0.070 0.000 1.120 724 R CA 2.666 58.802 56.100 0.059 0.000 0.967 724 R CB 0.086 30.410 30.300 0.040 0.000 0.862 724 R HN 0.297 8.420 8.270 0.074 0.192 0.436 725 K N -1.849 118.577 120.400 0.043 0.000 2.633 725 K HA -0.212 4.125 4.320 0.028 0.000 0.193 725 K C 0.856 177.494 176.600 0.064 0.000 1.033 725 K CA 1.258 57.561 56.287 0.026 0.000 0.980 725 K CB -0.522 31.949 32.500 -0.049 0.000 0.800 725 K HN 0.088 8.240 8.250 0.028 0.115 0.493 726 E N -1.904 118.370 120.200 0.124 0.000 2.160 726 E HA -0.269 4.142 4.350 0.102 0.000 0.195 726 E C 0.473 177.191 176.600 0.197 0.000 0.991 726 E CA 2.281 58.786 56.400 0.175 0.000 0.810 726 E CB 0.290 30.141 29.700 0.251 0.000 0.742 726 E HN -0.799 7.501 8.360 0.123 0.134 0.466 727 F N 0.000 119.952 119.950 0.004 0.000 2.286 727 F HA 0.000 4.528 4.527 0.002 0.000 0.279 727 F CA 0.000 58.001 58.000 0.001 0.000 1.383 727 F CB 0.000 39.001 39.000 0.002 0.000 1.145 727 F HN 0.000 8.470 8.300 0.312 0.017 0.574