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 2rmz_1_A 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 0.000 0.000 0.216 685 P C 0.000 177.300 177.300 0.000 0.000 1.155 685 P CA 0.000 63.100 63.100 0.000 0.000 0.800 685 P CB 0.000 31.700 31.700 0.000 0.000 0.726 686 E N -2.199 118.001 120.200 0.000 0.000 4.584 686 E HA -0.283 4.067 4.350 0.000 0.000 0.282 686 E C -1.209 175.391 176.600 0.000 0.000 0.747 686 E CA 1.387 57.787 56.400 0.000 0.000 1.563 686 E CB -0.567 29.133 29.700 0.000 0.000 1.779 686 E HN 0.089 8.449 8.360 0.000 0.000 0.408 687 S N -2.312 113.388 115.700 0.000 0.000 2.143 687 S HA 0.352 4.822 4.470 0.000 0.000 0.188 687 S C -1.378 173.222 174.600 0.000 0.000 1.431 687 S CA -2.947 55.253 58.200 0.000 0.000 1.253 687 S CB -0.006 63.194 63.200 0.000 0.000 1.137 687 S HN -0.499 7.602 8.310 0.000 0.209 0.457 688 P HA -0.271 4.218 4.420 0.000 -0.069 0.222 688 P C 0.143 177.444 177.300 0.001 0.000 1.142 688 P CA 0.816 63.916 63.100 0.000 0.000 0.788 688 P CB 0.104 31.804 31.700 0.000 0.000 0.767 689 K N -2.919 117.481 120.400 0.001 0.000 3.138 689 K HA -0.416 3.904 4.320 0.001 0.000 0.187 689 K C -0.288 176.312 176.600 0.001 0.000 0.767 689 K CA 1.969 58.257 56.287 0.001 0.000 0.521 689 K CB -1.229 31.271 32.500 0.001 0.000 0.757 689 K HN -0.331 7.843 8.250 0.001 0.077 0.792 690 G N 0.345 109.146 108.800 0.001 0.000 1.980 690 G HA2 -0.166 3.795 3.960 0.001 0.000 0.241 690 G HA3 -0.166 3.794 3.960 0.001 0.000 0.241 690 G C -1.629 173.272 174.900 0.001 0.000 0.728 690 G CA 0.349 45.449 45.100 0.001 0.000 0.968 690 G HN 0.258 8.549 8.290 0.001 0.000 0.377 691 P HA 0.075 4.464 4.420 0.001 0.031 0.211 691 P C -0.700 176.601 177.300 0.001 0.000 1.183 691 P CA 0.007 63.107 63.100 0.001 0.000 0.901 691 P CB 0.890 32.591 31.700 0.001 0.000 0.762 692 D N -2.917 117.483 120.400 0.001 0.000 2.955 692 D HA -0.281 4.412 4.640 0.001 -0.053 0.226 692 D C 1.359 177.660 176.300 0.001 0.000 1.178 692 D CA 1.440 55.441 54.000 0.001 0.000 0.808 692 D CB -1.888 38.913 40.800 0.001 0.000 1.099 692 D HN 0.442 8.813 8.370 0.001 0.000 0.421 693 I N -1.050 119.520 120.570 0.001 0.000 2.202 693 I HA -0.400 3.771 4.170 0.001 0.000 0.242 693 I C 1.537 177.654 176.117 0.001 0.000 1.091 693 I CA 3.939 65.240 61.300 0.001 0.000 1.368 693 I CB 0.207 38.207 38.000 0.001 0.000 1.058 693 I HN 0.017 8.197 8.210 0.001 0.030 0.410 694 L N -2.402 118.822 121.223 0.001 0.000 2.012 694 L HA -0.436 3.905 4.340 0.002 0.000 0.210 694 L C 1.718 178.589 176.870 0.002 0.000 1.073 694 L CA 3.407 58.248 54.840 0.002 0.000 0.748 694 L CB -1.017 41.043 42.059 0.001 0.000 0.891 694 L HN -0.059 8.172 8.230 0.001 0.000 0.431 695 V N -1.616 118.299 119.914 0.002 0.000 2.358 695 V HA -0.393 3.728 4.120 0.002 0.000 0.246 695 V C 2.310 178.405 176.094 0.002 0.000 1.047 695 V CA 3.849 66.150 62.300 0.002 0.000 1.035 695 V CB -0.820 31.004 31.823 0.002 0.000 0.658 695 V HN -0.519 7.604 8.190 0.001 0.067 0.452 696 V N 0.751 120.666 119.914 0.002 0.000 2.379 696 V HA -0.421 3.700 4.120 0.002 0.000 0.245 696 V C 2.276 178.371 176.094 0.002 0.000 1.044 696 V CA 4.629 66.930 62.300 0.001 0.000 1.036 696 V CB -0.556 31.268 31.823 0.001 0.000 0.664 696 V HN 0.652 8.675 8.190 0.001 0.168 0.453 697 L N -0.335 120.889 121.223 0.002 0.000 2.017 697 L HA -0.419 3.922 4.340 0.001 0.000 0.208 697 L C 2.313 179.184 176.870 0.002 0.000 1.073 697 L CA 3.736 58.577 54.840 0.002 0.000 0.745 697 L CB -0.414 41.646 42.059 0.002 0.000 0.894 697 L HN 0.834 8.917 8.230 0.001 0.147 0.432 698 L N -1.446 119.778 121.223 0.002 0.000 2.017 698 L HA -0.464 3.878 4.340 0.003 0.000 0.208 698 L C 2.345 179.217 176.870 0.003 0.000 1.073 698 L CA 3.491 58.333 54.840 0.003 0.000 0.745 698 L CB -0.559 41.502 42.059 0.003 0.000 0.894 698 L HN 0.503 8.614 8.230 0.002 0.120 0.432 699 S N 0.343 116.045 115.700 0.003 0.000 2.356 699 S HA -0.359 4.113 4.470 0.003 0.000 0.223 699 S C 2.014 176.615 174.600 0.003 0.000 1.032 699 S CA 4.591 62.793 58.200 0.003 0.000 1.005 699 S CB -0.262 62.940 63.200 0.002 0.000 0.867 699 S HN 0.490 8.600 8.310 0.002 0.201 0.449 700 V N 2.456 122.371 119.914 0.002 0.000 2.295 700 V HA -0.575 3.546 4.120 0.002 0.000 0.246 700 V C 1.549 177.645 176.094 0.003 0.000 1.049 700 V CA 4.694 66.995 62.300 0.002 0.000 1.024 700 V CB -0.090 31.734 31.823 0.002 0.000 0.648 700 V HN 0.576 8.642 8.190 0.002 0.125 0.447 701 M N -1.220 118.381 119.600 0.003 0.000 2.159 701 M HA -0.407 4.075 4.480 0.004 0.000 0.263 701 M C 2.411 178.714 176.300 0.005 0.000 1.063 701 M CA 4.138 59.440 55.300 0.004 0.000 1.110 701 M CB -0.281 32.322 32.600 0.004 0.000 1.374 701 M HN 0.691 8.860 8.290 0.003 0.123 0.411 702 G N -1.682 107.121 108.800 0.005 0.000 2.421 702 G HA2 -0.395 3.569 3.960 0.006 0.000 0.216 702 G HA3 -0.395 3.568 3.960 0.005 0.000 0.216 702 G C 0.370 175.274 174.900 0.006 0.000 1.171 702 G CA 2.076 47.179 45.100 0.006 0.000 0.775 702 G HN 0.590 8.669 8.290 0.004 0.214 0.543 703 A N 2.010 124.833 122.820 0.005 0.000 1.908 703 A HA -0.297 4.027 4.320 0.006 0.000 0.218 703 A C 2.124 179.712 177.584 0.006 0.000 1.181 703 A CA 2.917 54.958 52.037 0.005 0.000 0.627 703 A CB -0.764 18.238 19.000 0.004 0.000 0.818 703 A HN -0.170 7.982 8.150 0.004 0.000 0.445 704 I N -1.756 118.817 120.570 0.006 0.000 2.226 704 I HA -0.559 3.614 4.170 0.005 0.000 0.245 704 I C 1.924 178.047 176.117 0.009 0.000 1.100 704 I CA 4.016 65.319 61.300 0.006 0.000 1.374 704 I CB -0.141 37.861 38.000 0.005 0.000 1.057 704 I HN -0.584 7.540 8.210 0.005 0.089 0.413 705 L N -1.193 120.036 121.223 0.010 0.000 2.046 705 L HA -0.395 3.954 4.340 0.014 0.000 0.208 705 L C 2.295 179.174 176.870 0.015 0.000 1.077 705 L CA 3.216 58.064 54.840 0.013 0.000 0.747 705 L CB -0.438 41.628 42.059 0.011 0.000 0.896 705 L HN -0.593 7.569 8.230 0.008 0.073 0.432 706 L N -1.813 119.418 121.223 0.013 0.000 2.046 706 L HA -0.388 3.961 4.340 0.015 0.000 0.208 706 L C 2.378 179.257 176.870 0.016 0.000 1.077 706 L CA 3.285 58.133 54.840 0.014 0.000 0.747 706 L CB -0.242 41.824 42.059 0.011 0.000 0.896 706 L HN -0.101 8.135 8.230 0.010 0.000 0.432 707 I N -1.145 119.434 120.570 0.014 0.000 2.286 707 I HA -0.404 3.775 4.170 0.016 0.000 0.245 707 I C 1.508 177.637 176.117 0.020 0.000 1.104 707 I CA 3.224 64.533 61.300 0.015 0.000 1.397 707 I CB -0.004 38.002 38.000 0.009 0.000 1.072 707 I HN -0.217 8.000 8.210 0.012 0.000 0.417 708 G N -0.116 108.696 108.800 0.020 0.000 2.440 708 G HA2 -0.393 3.582 3.960 0.025 0.000 0.218 708 G HA3 -0.393 3.582 3.960 0.026 0.000 0.218 708 G C 0.921 175.846 174.900 0.041 0.000 1.154 708 G CA 2.317 47.433 45.100 0.028 0.000 0.767 708 G HN -0.248 8.052 8.290 0.017 0.000 0.552 709 L N 1.480 122.724 121.223 0.036 0.000 2.046 709 L HA -0.386 3.982 4.340 0.048 0.000 0.208 709 L C 1.936 178.834 176.870 0.047 0.000 1.077 709 L CA 2.817 57.681 54.840 0.041 0.000 0.747 709 L CB -0.313 41.764 42.059 0.029 0.000 0.896 709 L HN -0.374 7.871 8.230 0.028 0.002 0.432 710 A N -1.407 121.436 122.820 0.039 0.000 1.940 710 A HA -0.418 3.926 4.320 0.040 0.000 0.219 710 A C 1.888 179.506 177.584 0.057 0.000 1.176 710 A CA 3.100 55.161 52.037 0.041 0.000 0.631 710 A CB -1.114 17.904 19.000 0.030 0.000 0.814 710 A HN -0.356 7.746 8.150 0.031 0.067 0.446 711 A N -1.214 121.640 122.820 0.058 0.000 1.898 711 A HA -0.231 4.127 4.320 0.064 0.000 0.216 711 A C 1.837 179.504 177.584 0.140 0.000 1.181 711 A CA 2.819 54.899 52.037 0.072 0.000 0.620 711 A CB -0.670 18.355 19.000 0.041 0.000 0.819 711 A HN -0.075 8.009 8.150 0.046 0.094 0.442 712 L N -1.127 120.181 121.223 0.141 0.000 2.046 712 L HA -0.316 4.217 4.340 0.320 0.000 0.208 712 L C 2.002 178.967 176.870 0.159 0.000 1.077 712 L CA 3.264 58.221 54.840 0.195 0.000 0.747 712 L CB 0.087 42.223 42.059 0.129 0.000 0.896 712 L HN -0.172 8.043 8.230 0.102 0.076 0.432 713 L N -1.561 119.723 121.223 0.101 0.000 2.056 713 L HA -0.413 3.955 4.340 0.047 0.000 0.207 713 L C 2.149 179.075 176.870 0.094 0.000 1.078 713 L CA 3.484 58.367 54.840 0.071 0.000 0.749 713 L CB -0.267 41.820 42.059 0.048 0.000 0.901 713 L HN -0.009 8.274 8.230 0.088 0.000 0.433 714 I N -0.994 119.645 120.570 0.116 0.000 2.226 714 I HA -0.540 3.689 4.170 0.098 0.000 0.245 714 I C 1.476 177.720 176.117 0.210 0.000 1.100 714 I CA 3.997 65.373 61.300 0.127 0.000 1.374 714 I CB -0.253 37.808 38.000 0.101 0.000 1.057 714 I HN -0.116 8.159 8.210 0.109 0.000 0.413 715 W N 0.045 121.352 121.300 0.011 0.000 2.335 715 W HA -0.475 4.190 4.660 0.009 0.000 0.311 715 W C 1.502 178.028 176.519 0.011 0.000 1.213 715 W CA 2.579 59.928 57.345 0.007 0.000 1.274 715 W CB -0.494 28.964 29.460 -0.004 0.000 1.148 715 W HN 0.156 8.534 8.180 0.331 0.000 0.498 716 K N -0.836 119.593 120.400 0.047 0.000 2.057 716 K HA -0.371 3.775 4.320 -0.290 0.000 0.207 716 K C 2.459 179.049 176.600 -0.016 0.000 1.049 716 K CA 2.835 59.054 56.287 -0.113 0.000 0.931 716 K CB -0.773 31.674 32.500 -0.090 0.000 0.714 716 K HN -0.609 7.651 8.250 0.127 0.066 0.440 717 L N -0.287 120.964 121.223 0.047 0.000 2.046 717 L HA -0.277 4.080 4.340 0.030 0.000 0.208 717 L C 1.978 178.902 176.870 0.091 0.000 1.077 717 L CA 3.357 58.229 54.840 0.054 0.000 0.747 717 L CB -0.176 41.918 42.059 0.058 0.000 0.896 717 L HN -0.008 8.190 8.230 0.068 0.073 0.432 718 L N -1.570 119.747 121.223 0.156 0.000 2.093 718 L HA -0.437 4.024 4.340 0.202 0.000 0.208 718 L C 2.109 179.179 176.870 0.333 0.000 1.085 718 L CA 3.598 58.591 54.840 0.255 0.000 0.755 718 L CB -0.282 41.972 42.059 0.324 0.000 0.904 718 L HN -0.201 8.131 8.230 0.170 0.000 0.435 719 I N -0.209 120.463 120.570 0.171 0.000 2.226 719 I HA -0.510 3.711 4.170 0.084 0.000 0.245 719 I C 2.322 178.485 176.117 0.077 0.000 1.100 719 I CA 4.180 65.520 61.300 0.068 0.000 1.374 719 I CB -0.289 37.625 38.000 -0.142 0.000 1.057 719 I HN 0.167 8.375 8.210 0.122 0.075 0.413 720 T N 1.574 116.154 114.554 0.044 0.000 2.746 720 T HA -0.319 4.036 4.350 0.008 0.000 0.267 720 T C 1.663 176.390 174.700 0.046 0.000 1.039 720 T CA 4.626 66.742 62.100 0.026 0.000 1.142 720 T CB -0.409 68.464 68.868 0.009 0.000 0.866 720 T HN -0.285 7.965 8.240 0.033 0.009 0.444 721 I N -0.018 120.594 120.570 0.069 0.000 2.286 721 I HA -0.544 3.621 4.170 -0.008 0.000 0.245 721 I C 1.572 177.684 176.117 -0.008 0.000 1.104 721 I CA 3.188 64.497 61.300 0.015 0.000 1.397 721 I CB 0.069 38.061 38.000 -0.014 0.000 1.072 721 I HN -0.559 7.614 8.210 0.098 0.096 0.417 722 H N -1.721 117.355 119.070 0.009 0.000 2.267 722 H HA -0.285 4.275 4.556 0.007 0.000 0.297 722 H C 1.017 176.341 175.328 -0.007 0.000 1.080 722 H CA 3.230 59.283 56.048 0.009 0.000 1.278 722 H CB 0.280 30.059 29.762 0.028 0.000 1.365 722 H HN -0.166 8.336 8.280 0.370 0.000 0.489 723 D N -2.049 118.429 120.400 0.129 0.000 2.517 723 D HA 0.064 4.728 4.640 0.040 0.000 0.220 723 D C -0.414 175.892 176.300 0.010 0.000 1.158 723 D CA -0.854 53.176 54.000 0.050 0.000 0.992 723 D CB -0.440 40.384 40.800 0.039 0.000 1.058 723 D HN -0.654 7.814 8.370 0.163 0.000 0.516 724 R N 4.048 124.534 120.500 -0.022 0.000 0.912 724 R HA -0.297 4.020 4.340 -0.038 0.000 0.066 724 R C 0.400 176.658 176.300 -0.071 0.000 0.470 724 R CA 1.506 57.573 56.100 -0.055 0.000 2.088 724 R CB 0.423 30.669 30.300 -0.090 0.000 0.483 724 R HN -0.419 7.810 8.270 -0.024 0.026 0.789 725 K N -7.513 112.793 120.400 -0.155 0.000 3.582 725 K HA -0.142 3.933 4.320 -0.408 0.000 0.257 725 K C -0.845 175.654 176.600 -0.168 0.000 1.145 725 K CA 0.925 57.090 56.287 -0.204 0.000 1.005 725 K CB -2.417 30.067 32.500 -0.026 0.000 1.309 725 K HN -0.083 8.048 8.250 -0.198 0.000 0.540 726 E N 0.919 121.064 120.200 -0.093 0.000 1.954 726 E HA -0.207 4.188 4.350 0.075 0.000 0.272 726 E C 0.268 176.858 176.600 -0.017 0.000 1.170 726 E CA 0.166 56.563 56.400 -0.005 0.000 1.101 726 E CB -1.881 27.813 29.700 -0.010 0.000 1.076 726 E HN 0.012 8.228 8.360 -0.094 0.087 0.449 727 F N 0.000 119.949 119.950 -0.001 0.000 2.286 727 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 727 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 727 F CB 0.000 38.999 39.000 -0.001 0.000 1.145 727 F HN 0.000 8.503 8.300 0.377 0.023 0.574