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 1dev_1_B DATA FIRST_RESID 669 DATA SEQUENCE SQSPNPNNPA EYCSTIPPLQ QAQASGALSS PPPTVMVPVG V 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 669 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 669 S C 0.000 174.604 174.600 0.007 0.000 1.055 669 S CA 0.000 58.204 58.200 0.007 0.000 1.107 669 S CB 0.000 63.205 63.200 0.009 0.000 0.593 670 Q N 0.863 120.669 119.800 0.009 0.000 3.062 670 Q HA 0.856 5.196 4.340 -0.000 0.000 0.229 670 Q C -0.163 175.844 176.000 0.011 0.000 1.163 670 Q CA -0.358 55.450 55.803 0.008 0.000 0.322 670 Q CB -0.269 28.474 28.738 0.008 0.000 5.731 670 Q HN 0.698 8.968 8.270 -0.000 0.000 0.328 671 S N 0.137 115.845 115.700 0.013 0.000 2.671 671 S HA 0.569 5.039 4.470 -0.000 0.000 0.277 671 S C -2.719 171.900 174.600 0.031 0.000 1.165 671 S CA -1.180 57.030 58.200 0.017 0.000 0.822 671 S CB 1.328 64.531 63.200 0.005 0.000 1.150 671 S HN 0.407 8.717 8.310 -0.000 0.000 0.479 672 P HA 0.122 4.542 4.420 -0.000 0.000 0.269 672 P C -1.110 176.241 177.300 0.086 0.000 1.215 672 P CA -0.300 62.859 63.100 0.099 0.000 0.780 672 P CB 0.302 32.107 31.700 0.175 0.000 0.898 673 N N 2.148 120.923 118.700 0.125 0.000 2.426 673 N HA 0.152 4.892 4.740 -0.000 0.000 0.275 673 N C -1.786 173.828 175.510 0.174 0.000 1.019 673 N CA -2.094 51.017 53.050 0.101 0.000 0.941 673 N CB 1.107 39.642 38.487 0.080 0.000 1.123 673 N HN 0.094 8.474 8.380 -0.000 0.000 0.486 674 P HA -0.048 4.372 4.420 -0.000 0.000 0.220 674 P C 0.132 177.546 177.300 0.189 0.000 1.144 674 P CA 1.348 64.463 63.100 0.025 0.000 0.800 674 P CB 0.311 31.984 31.700 -0.046 0.000 0.772 675 N N -1.921 116.866 118.700 0.145 0.000 2.422 675 N HA -0.041 4.699 4.740 -0.000 0.000 0.181 675 N C 0.400 175.976 175.510 0.110 0.000 1.080 675 N CA 0.172 53.290 53.050 0.113 0.000 0.893 675 N CB -0.238 38.286 38.487 0.062 0.000 0.973 675 N HN -0.002 8.378 8.380 -0.000 0.000 0.456 676 N N 0.435 119.222 118.700 0.145 0.000 2.706 676 N HA 0.259 4.999 4.740 -0.000 0.000 0.240 676 N C -2.227 173.216 175.510 -0.113 0.000 1.039 676 N CA -2.366 50.706 53.050 0.037 0.000 0.888 676 N CB 1.232 39.736 38.487 0.028 0.000 1.128 676 N HN -0.159 8.221 8.380 -0.000 0.000 0.512 677 P HA -0.146 4.274 4.420 -0.000 0.000 0.217 677 P C 0.856 177.743 177.300 -0.688 0.000 1.148 677 P CA 1.244 63.877 63.100 -0.779 0.000 0.834 677 P CB 0.279 31.777 31.700 -0.337 0.000 0.783 678 A N -0.186 122.439 122.820 -0.325 0.000 2.076 678 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 678 A C 1.998 179.476 177.584 -0.178 0.000 1.160 678 A CA 1.559 53.472 52.037 -0.206 0.000 0.653 678 A CB -1.016 17.917 19.000 -0.111 0.000 0.801 678 A HN 0.259 8.409 8.150 -0.000 0.000 0.455 679 E N -1.940 118.154 120.200 -0.177 0.000 2.285 679 E HA -0.098 4.252 4.350 -0.000 0.000 0.194 679 E C 1.301 177.933 176.600 0.054 0.000 0.997 679 E CA 1.383 57.770 56.400 -0.023 0.000 0.845 679 E CB -0.097 29.653 29.700 0.083 0.000 0.782 679 E HN 1.047 9.407 8.360 -0.000 0.000 0.491 680 Y N -2.926 117.374 120.300 -0.000 0.000 2.572 680 Y HA 0.358 4.908 4.550 -0.000 0.000 0.274 680 Y C 1.121 177.021 175.900 -0.000 0.000 1.135 680 Y CA -0.849 57.251 58.100 -0.000 0.000 1.230 680 Y CB -0.194 38.266 38.460 -0.000 0.000 1.293 680 Y HN -0.159 8.121 8.280 -0.000 0.000 0.501 681 C N 1.187 120.326 119.300 -0.268 0.000 2.560 681 C HA 0.694 5.154 4.460 -0.000 0.000 0.334 681 C C 0.751 175.698 174.990 -0.072 0.000 1.404 681 C CA 0.339 59.291 59.018 -0.111 0.000 2.410 681 C CB 1.124 28.747 27.740 -0.194 0.000 2.268 681 C HN 0.614 8.844 8.230 -0.000 0.000 0.673 682 S N -1.422 114.256 115.700 -0.038 0.000 2.625 682 S HA 0.595 5.065 4.470 -0.000 0.000 0.271 682 S C 0.147 174.733 174.600 -0.023 0.000 1.161 682 S CA 0.208 58.391 58.200 -0.027 0.000 0.820 682 S CB 1.439 64.635 63.200 -0.006 0.000 1.137 682 S HN 0.903 9.213 8.310 -0.000 0.000 0.470 683 T N -0.017 114.526 114.554 -0.019 0.000 3.040 683 T HA 0.436 4.786 4.350 -0.000 0.000 0.266 683 T C 0.410 175.104 174.700 -0.009 0.000 1.005 683 T CA -0.122 61.969 62.100 -0.015 0.000 0.906 683 T CB -0.562 68.296 68.868 -0.018 0.000 1.082 683 T HN 0.488 8.728 8.240 -0.000 0.000 0.531 684 I N 3.075 123.642 120.570 -0.006 0.000 2.496 684 I HA 0.275 4.445 4.170 -0.000 0.000 0.285 684 I C -2.306 173.811 176.117 -0.000 0.000 1.080 684 I CA -2.517 58.782 61.300 -0.003 0.000 1.404 684 I CB 0.654 38.653 38.000 -0.001 0.000 1.403 684 I HN -0.077 8.133 8.210 -0.000 0.000 0.539 685 P HA 0.010 4.430 4.420 -0.000 0.000 0.262 685 P C -2.019 175.284 177.300 0.004 0.000 1.182 685 P CA -0.689 62.412 63.100 0.002 0.000 0.761 685 P CB 0.139 31.840 31.700 0.001 0.000 0.795 686 P HA -0.194 4.226 4.420 -0.000 0.000 0.216 686 P C 1.579 178.883 177.300 0.006 0.000 1.154 686 P CA 1.180 64.284 63.100 0.007 0.000 0.865 686 P CB -0.125 31.580 31.700 0.008 0.000 0.789 687 L N -1.232 119.993 121.223 0.005 0.000 2.079 687 L HA -0.268 4.072 4.340 -0.000 0.000 0.210 687 L C 2.178 179.050 176.870 0.004 0.000 1.081 687 L CA 1.804 56.647 54.840 0.004 0.000 0.752 687 L CB -0.465 41.596 42.059 0.003 0.000 0.896 687 L HN -0.026 8.204 8.230 -0.000 0.000 0.433 688 Q N -0.837 118.965 119.800 0.003 0.000 2.297 688 Q HA -0.161 4.179 4.340 -0.000 0.000 0.204 688 Q C 2.043 178.046 176.000 0.004 0.000 0.962 688 Q CA 1.049 56.853 55.803 0.003 0.000 0.879 688 Q CB 0.033 28.772 28.738 0.002 0.000 0.947 688 Q HN 0.526 8.796 8.270 -0.000 0.000 0.462 689 Q N -0.976 118.827 119.800 0.005 0.000 2.137 689 Q HA 0.049 4.389 4.340 -0.000 0.000 0.198 689 Q C 1.925 177.929 176.000 0.007 0.000 0.960 689 Q CA 0.955 56.762 55.803 0.007 0.000 0.847 689 Q CB -0.034 28.710 28.738 0.009 0.000 0.915 689 Q HN 0.404 8.674 8.270 -0.000 0.000 0.448 690 A N 1.002 123.825 122.820 0.006 0.000 1.902 690 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 690 A C 1.390 178.977 177.584 0.005 0.000 1.181 690 A CA 0.744 52.785 52.037 0.006 0.000 0.623 690 A CB -0.388 18.615 19.000 0.005 0.000 0.818 690 A HN 0.375 8.525 8.150 -0.000 0.000 0.443 691 Q N -2.115 117.688 119.800 0.004 0.000 2.471 691 Q HA 0.379 4.719 4.340 -0.000 0.000 0.223 691 Q C 0.662 176.664 176.000 0.004 0.000 1.045 691 Q CA 0.345 56.150 55.803 0.003 0.000 0.956 691 Q CB 0.397 29.137 28.738 0.003 0.000 1.249 691 Q HN 1.275 9.545 8.270 -0.000 0.000 0.549 692 A N 0.719 123.541 122.820 0.003 0.000 2.829 692 A HA -0.261 4.059 4.320 -0.000 0.000 0.267 692 A C 0.750 178.336 177.584 0.004 0.000 1.370 692 A CA 1.646 53.685 52.037 0.003 0.000 0.900 692 A CB -2.019 16.983 19.000 0.003 0.000 1.044 692 A HN 0.724 8.874 8.150 -0.000 0.000 0.691 693 S N -4.310 111.393 115.700 0.004 0.000 4.585 693 S HA 0.638 5.108 4.470 -0.000 0.000 0.155 693 S C 1.243 175.846 174.600 0.004 0.000 0.954 693 S CA 1.589 59.792 58.200 0.005 0.000 1.213 693 S CB 0.248 63.451 63.200 0.006 0.000 1.901 693 S HN 2.145 10.455 8.310 -0.000 0.000 0.805 694 G N 0.448 109.251 108.800 0.004 0.000 3.249 694 G HA2 0.447 4.406 3.960 -0.000 0.000 0.124 694 G HA3 0.447 4.406 3.960 -0.000 0.000 0.124 694 G C 1.119 176.021 174.900 0.003 0.000 1.128 694 G CA 0.980 46.082 45.100 0.003 0.000 1.461 694 G HN 1.398 9.688 8.290 -0.000 0.000 0.683 695 A N 0.281 123.103 122.820 0.003 0.000 1.238 695 A HA -0.339 3.981 4.320 -0.000 0.000 0.396 695 A C 2.241 179.827 177.584 0.003 0.000 5.549 695 A CA 3.430 55.469 52.037 0.003 0.000 1.063 695 A CB -1.407 17.595 19.000 0.004 0.000 1.141 695 A HN 1.188 9.338 8.150 -0.000 0.000 0.637 696 L N -0.181 121.044 121.223 0.003 0.000 2.109 696 L HA -0.016 4.324 4.340 -0.000 0.000 0.207 696 L C 2.730 179.601 176.870 0.002 0.000 1.086 696 L CA 2.499 57.340 54.840 0.002 0.000 0.760 696 L CB -0.835 41.225 42.059 0.002 0.000 0.910 696 L HN 0.569 8.799 8.230 -0.000 0.000 0.437 697 S N -1.795 113.906 115.700 0.002 0.000 2.489 697 S HA 0.028 4.498 4.470 -0.000 0.000 0.228 697 S C 1.013 175.614 174.600 0.002 0.000 0.995 697 S CA 0.014 58.215 58.200 0.002 0.000 0.934 697 S CB -0.294 62.907 63.200 0.002 0.000 0.771 697 S HN 0.306 8.616 8.310 -0.000 0.000 0.522 698 S N 3.875 119.576 115.700 0.002 0.000 2.481 698 S HA 0.254 4.724 4.470 -0.000 0.000 0.282 698 S C -2.227 172.374 174.600 0.002 0.000 1.243 698 S CA -0.876 57.325 58.200 0.002 0.000 1.078 698 S CB 0.127 63.328 63.200 0.002 0.000 0.916 698 S HN 0.211 8.521 8.310 -0.000 0.000 0.495 699 P HA 0.239 4.659 4.420 -0.000 0.000 0.268 699 P C -2.383 174.918 177.300 0.001 0.000 1.205 699 P CA -1.016 62.085 63.100 0.001 0.000 0.771 699 P CB -0.359 31.341 31.700 0.001 0.000 0.858 700 P HA 0.120 4.540 4.420 -0.000 0.000 0.265 700 P C -2.213 175.087 177.300 0.001 0.000 1.193 700 P CA -0.526 62.574 63.100 0.001 0.000 0.765 700 P CB -0.793 30.907 31.700 0.001 0.000 0.823 701 P HA 0.147 4.567 4.420 -0.000 0.000 0.266 701 P C -0.714 176.586 177.300 0.000 0.000 1.195 701 P CA 0.249 63.349 63.100 0.000 0.000 0.768 701 P CB 0.550 32.250 31.700 0.000 0.000 0.838 702 T N 1.257 115.811 114.554 0.000 0.000 2.881 702 T HA 0.503 4.853 4.350 -0.000 0.000 0.290 702 T C -0.406 174.294 174.700 -0.000 0.000 1.000 702 T CA -0.588 61.511 62.100 -0.000 0.000 0.978 702 T CB 1.217 70.085 68.868 0.000 0.000 0.997 702 T HN 0.268 8.508 8.240 -0.000 0.000 0.443 703 V N 0.567 120.480 119.914 -0.000 0.000 2.919 703 V HA 0.740 4.860 4.120 -0.000 0.000 0.316 703 V C -0.446 175.648 176.094 -0.000 0.000 1.077 703 V CA -1.225 61.075 62.300 -0.001 0.000 0.977 703 V CB 1.836 33.659 31.823 -0.001 0.000 1.039 703 V HN 0.711 8.901 8.190 -0.000 0.000 0.441 704 M N 3.327 122.926 119.600 -0.001 0.000 2.063 704 M HA 0.519 4.999 4.480 -0.000 0.000 0.348 704 M C -0.699 175.601 176.300 -0.001 0.000 1.180 704 M CA -0.322 54.978 55.300 -0.001 0.000 1.059 704 M CB 0.852 33.452 32.600 -0.000 0.000 1.544 704 M HN 0.610 8.900 8.290 -0.000 0.000 0.447 705 V N 6.113 126.026 119.914 -0.001 0.000 2.483 705 V HA 0.437 4.557 4.120 -0.000 0.000 0.295 705 V C -1.470 174.624 176.094 -0.001 0.000 1.035 705 V CA -0.970 61.330 62.300 -0.001 0.000 0.896 705 V CB 1.305 33.128 31.823 -0.001 0.000 0.986 705 V HN 0.723 8.913 8.190 -0.000 0.000 0.447 706 P HA 0.459 4.879 4.420 -0.000 0.000 0.313 706 P C -0.739 176.560 177.300 -0.001 0.000 1.419 706 P CA -0.019 63.080 63.100 -0.001 0.000 0.842 706 P CB 0.203 31.903 31.700 -0.001 0.000 2.041 707 V N -4.815 115.099 119.914 -0.001 0.000 5.349 707 V HA 0.602 4.722 4.120 -0.000 0.000 0.311 707 V C -0.582 175.512 176.094 -0.001 0.000 1.082 707 V CA -0.354 61.946 62.300 -0.001 0.000 1.755 707 V CB 0.191 32.013 31.823 -0.001 0.000 0.289 707 V HN 0.756 8.946 8.190 -0.000 0.000 0.452 708 G N 1.434 110.234 108.800 -0.001 0.000 2.552 708 G HA2 0.953 4.913 3.960 -0.000 0.000 0.288 708 G HA3 0.953 4.913 3.960 -0.000 0.000 0.288 708 G C -0.887 174.012 174.900 -0.001 0.000 1.358 708 G CA 0.458 45.558 45.100 -0.001 0.000 1.305 708 G HN 2.142 10.432 8.290 -0.000 0.000 0.602 709 V N 0.000 119.914 119.914 -0.001 0.000 0.000 709 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 709 V CA 0.000 62.300 62.300 -0.001 0.000 0.000 709 V CB 0.000 31.822 31.823 -0.001 0.000 0.000 709 V HN 0.000 8.190 8.190 -0.000 0.000 0.000