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 2odd_1_A DATA FIRST_RESID 658 DATA SEQUENCE DSSESCWNCG RKASETCSGC NTARYCGSFC QHKDWEKHHH ICGQTLQAQQ 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 658 D HA 0.000 4.638 4.640 -0.004 0.000 0.175 658 D C 0.000 176.291 176.300 -0.015 0.000 2.045 658 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 658 D CB 0.000 40.794 40.800 -0.009 0.000 0.688 659 S N 1.768 117.460 115.700 -0.013 0.000 2.571 659 S HA 0.068 4.515 4.470 -0.038 0.000 0.205 659 S C 0.161 174.756 174.600 -0.009 0.000 0.865 659 S CA 0.328 58.516 58.200 -0.021 0.000 1.315 659 S CB 0.688 63.877 63.200 -0.017 0.000 0.952 659 S HN 0.112 8.419 8.310 -0.005 0.000 0.363 660 S N 0.521 116.228 115.700 0.013 0.000 2.475 660 S HA -0.055 4.453 4.470 0.063 0.000 0.224 660 S C -0.062 174.567 174.600 0.049 0.000 1.042 660 S CA 1.491 59.716 58.200 0.042 0.000 0.935 660 S CB 0.539 63.761 63.200 0.037 0.000 0.801 660 S HN -0.177 8.138 8.310 0.009 0.000 0.509 661 E N 3.119 123.335 120.200 0.025 0.000 1.936 661 E HA 0.037 4.402 4.350 0.024 0.000 0.267 661 E C -1.641 174.970 176.600 0.019 0.000 1.076 661 E CA -0.077 56.336 56.400 0.021 0.000 0.870 661 E CB -0.144 29.563 29.700 0.011 0.000 1.093 661 E HN 0.005 8.374 8.360 0.016 0.000 0.411 662 S N 0.453 116.173 115.700 0.034 0.000 2.583 662 S HA 0.053 4.534 4.470 0.018 0.000 0.294 662 S C -1.577 173.060 174.600 0.062 0.000 1.121 662 S CA -0.663 57.554 58.200 0.028 0.000 0.910 662 S CB 1.482 64.680 63.200 -0.002 0.000 1.102 662 S HN -0.489 7.853 8.310 0.054 0.000 0.451 663 C N 3.447 122.766 119.300 0.033 0.000 2.648 663 C HA -0.174 4.248 4.460 -0.064 0.000 0.415 663 C C 0.686 175.717 174.990 0.068 0.000 1.366 663 C CA 0.347 59.374 59.018 0.013 0.000 1.756 663 C CB -0.107 27.649 27.740 0.026 0.000 2.549 663 C HN 0.347 8.614 8.230 0.024 -0.023 0.597 664 W N 7.042 128.080 121.300 -0.436 0.000 2.421 664 W HA -0.294 4.240 4.660 -0.209 0.000 0.270 664 W C 0.043 176.521 176.519 -0.069 0.000 1.233 664 W CA 2.396 59.547 57.345 -0.323 0.000 1.226 664 W CB -0.460 28.660 29.460 -0.567 0.000 1.121 664 W HN 0.204 8.260 8.180 -0.207 0.000 0.579 665 N N -4.165 114.693 118.700 0.264 0.000 2.517 665 N HA 0.011 5.224 4.740 0.266 -0.314 0.202 665 N C 0.708 176.316 175.510 0.163 0.000 1.042 665 N CA 1.292 54.509 53.050 0.278 0.000 0.952 665 N CB 0.735 39.437 38.487 0.359 0.000 1.211 665 N HN -0.681 7.770 8.380 0.193 0.045 0.458 666 C N -1.848 117.535 119.300 0.138 0.000 2.418 666 C HA -0.176 4.365 4.460 0.135 0.000 0.280 666 C C 1.337 176.375 174.990 0.080 0.000 1.223 666 C CA 2.249 61.336 59.018 0.114 0.000 1.736 666 C CB -0.737 27.065 27.740 0.104 0.000 2.056 666 C HN -0.386 7.930 8.230 0.143 0.000 0.459 667 G N -2.198 106.635 108.800 0.056 0.000 2.135 667 G HA2 -0.241 3.800 3.960 0.008 0.000 0.183 667 G HA3 -0.241 3.735 3.960 0.028 0.000 0.183 667 G C -0.901 174.012 174.900 0.022 0.000 1.004 667 G CA 0.055 45.172 45.100 0.027 0.000 0.677 667 G HN -0.096 8.228 8.290 0.058 0.000 0.512 668 R N -1.647 118.871 120.500 0.030 0.000 3.007 668 R HA 0.142 4.494 4.340 0.019 0.000 0.162 668 R C -0.887 175.425 176.300 0.021 0.000 1.083 668 R CA 0.535 56.651 56.100 0.026 0.000 1.093 668 R CB 1.818 32.141 30.300 0.038 0.000 1.305 668 R HN 0.215 8.507 8.270 0.038 0.000 0.511 669 K N -2.733 117.682 120.400 0.026 0.000 2.568 669 K HA 0.181 4.510 4.320 0.015 0.000 0.273 669 K C -2.832 173.776 176.600 0.014 0.000 0.951 669 K CA -0.590 55.708 56.287 0.019 0.000 0.854 669 K CB 2.671 35.182 32.500 0.018 0.000 1.424 669 K HN -0.523 7.747 8.250 0.034 0.000 0.427 670 A N -0.070 122.752 122.820 0.003 0.000 2.486 670 A HA 0.373 4.686 4.320 -0.012 0.000 0.300 670 A C -1.755 175.818 177.584 -0.018 0.000 1.048 670 A CA -0.767 51.260 52.037 -0.016 0.000 0.696 670 A CB 2.860 21.830 19.000 -0.051 0.000 1.278 670 A HN 0.057 8.210 8.150 0.006 0.000 0.405 671 S N 0.311 115.999 115.700 -0.021 0.000 2.578 671 S HA 0.126 4.586 4.470 -0.017 0.000 0.228 671 S C 0.216 174.797 174.600 -0.031 0.000 1.022 671 S CA -0.277 57.912 58.200 -0.019 0.000 0.967 671 S CB 1.263 64.458 63.200 -0.009 0.000 0.914 671 S HN 0.340 8.637 8.310 -0.022 0.000 0.515 672 E N 2.416 122.590 120.200 -0.043 0.000 2.222 672 E HA 0.301 4.623 4.350 -0.046 0.000 0.267 672 E C -1.306 175.245 176.600 -0.081 0.000 0.963 672 E CA -1.220 55.150 56.400 -0.051 0.000 0.837 672 E CB 2.756 32.430 29.700 -0.044 0.000 1.183 672 E HN -0.219 8.115 8.360 -0.043 0.000 0.403 673 T N 1.639 116.144 114.554 -0.082 0.000 2.886 673 T HA 0.359 4.759 4.350 -0.185 -0.161 0.292 673 T C -1.126 173.514 174.700 -0.099 0.000 1.012 673 T CA -1.167 60.862 62.100 -0.117 0.000 0.982 673 T CB 2.395 71.210 68.868 -0.087 0.000 1.018 673 T HN 0.147 8.348 8.240 -0.065 0.000 0.451 674 C N 7.401 126.621 119.300 -0.133 0.000 2.667 674 C HA 0.059 4.482 4.460 -0.061 0.000 0.392 674 C C 1.622 176.590 174.990 -0.036 0.000 1.332 674 C CA -0.468 58.509 59.018 -0.068 0.000 1.594 674 C CB -0.618 27.104 27.740 -0.029 0.000 2.345 674 C HN 0.636 8.601 8.230 -0.233 0.126 0.594 675 S N 9.715 125.393 115.700 -0.037 0.000 2.547 675 S HA -0.135 4.323 4.470 -0.021 0.000 0.235 675 S C 0.999 175.597 174.600 -0.003 0.000 0.980 675 S CA 2.357 60.543 58.200 -0.023 0.000 0.941 675 S CB -0.845 62.336 63.200 -0.032 0.000 0.763 675 S HN 0.527 8.805 8.310 -0.053 0.000 0.532 676 G N 1.140 109.948 108.800 0.013 0.000 2.404 676 G HA2 -0.095 3.880 3.960 0.025 0.000 0.213 676 G HA3 -0.095 3.900 3.960 0.058 0.000 0.213 676 G C -0.077 174.856 174.900 0.055 0.000 1.189 676 G CA 0.880 46.004 45.100 0.039 0.000 0.796 676 G HN -0.144 8.081 8.290 0.010 0.072 0.532 677 C N -2.597 116.749 119.300 0.077 0.000 3.065 677 C HA 0.110 4.609 4.460 0.063 0.000 0.285 677 C C 0.216 175.239 174.990 0.055 0.000 1.257 677 C CA -1.776 57.288 59.018 0.077 0.000 1.691 677 C CB 0.253 28.060 27.740 0.112 0.000 2.089 677 C HN -0.736 7.552 8.230 0.096 0.000 0.630 678 N N 0.344 119.061 118.700 0.027 0.000 2.708 678 N HA -0.365 4.452 4.740 -0.018 -0.088 0.251 678 N C -0.636 174.878 175.510 0.007 0.000 1.123 678 N CA 1.689 54.742 53.050 0.005 0.000 0.739 678 N CB -1.234 37.262 38.487 0.015 0.000 1.113 678 N HN 0.727 9.031 8.380 0.025 0.090 0.561 679 T N -2.070 112.483 114.554 -0.002 0.000 3.028 679 T HA -0.008 4.388 4.350 0.076 0.000 0.250 679 T C -1.552 173.028 174.700 -0.199 0.000 0.979 679 T CA 1.236 63.360 62.100 0.039 0.000 1.004 679 T CB 1.405 70.383 68.868 0.183 0.000 1.120 679 T HN -0.623 7.573 8.240 -0.001 0.043 0.482 680 A N 1.864 124.311 122.820 -0.621 0.000 2.366 680 A HA 0.041 2.284 4.320 -3.463 0.000 0.249 680 A C -1.734 175.159 177.584 -1.152 0.000 1.084 680 A CA 0.403 51.398 52.037 -1.737 0.000 0.794 680 A CB 0.906 18.890 19.000 -1.694 0.000 1.034 680 A HN -0.847 7.124 8.150 -0.298 0.000 0.491 681 R N -0.735 118.793 120.500 -1.619 0.000 2.673 681 R HA 0.749 4.970 4.340 -0.473 -0.165 0.281 681 R C -1.347 174.376 176.300 -0.962 0.000 0.991 681 R CA -1.293 54.337 56.100 -0.782 0.000 0.896 681 R CB 3.908 34.022 30.300 -0.310 0.000 1.201 681 R HN 0.140 6.617 8.270 -2.988 0.000 0.457 682 Y N -1.402 118.753 120.300 -0.241 0.000 2.552 682 Y HA 0.386 4.845 4.550 -0.153 0.000 0.337 682 Y C 0.292 176.087 175.900 -0.176 0.000 1.094 682 Y CA -0.104 57.872 58.100 -0.207 0.000 1.028 682 Y CB 4.595 42.895 38.460 -0.267 0.000 1.321 682 Y HN 0.507 8.568 8.280 -0.159 0.123 0.456 683 C N -2.078 117.210 119.300 -0.019 0.000 2.634 683 C HA 0.518 4.962 4.460 -0.026 0.000 0.268 683 C C -0.073 174.862 174.990 -0.091 0.000 1.322 683 C CA -1.549 57.443 59.018 -0.045 0.000 1.737 683 C CB 1.110 28.843 27.740 -0.012 0.000 1.976 683 C HN 0.075 8.297 8.230 -0.014 0.000 0.547 684 G N 0.477 109.116 108.800 -0.268 0.000 2.718 684 G HA2 0.286 4.190 3.960 -0.095 0.000 0.295 684 G HA3 0.286 4.028 3.960 -0.365 0.000 0.295 684 G C -0.763 173.882 174.900 -0.424 0.000 1.421 684 G CA -1.018 43.897 45.100 -0.308 0.000 0.902 684 G HN -0.489 7.613 8.290 -0.314 0.000 0.501 685 S N 2.987 118.567 115.700 -0.201 0.000 2.407 685 S HA -0.389 3.871 4.470 -0.350 0.000 0.235 685 S C 1.504 175.904 174.600 -0.333 0.000 1.036 685 S CA 2.987 61.020 58.200 -0.279 0.000 1.013 685 S CB -0.437 62.645 63.200 -0.196 0.000 0.820 685 S HN 0.519 8.787 8.310 -0.070 0.000 0.476 686 F N -1.839 118.004 119.950 -0.178 0.000 2.206 686 F HA 0.129 4.586 4.527 -0.117 0.000 0.298 686 F C 1.215 176.974 175.800 -0.068 0.000 1.090 686 F CA 1.513 59.451 58.000 -0.103 0.000 1.323 686 F CB -1.689 37.291 39.000 -0.033 0.000 1.028 686 F HN -0.341 8.024 8.300 0.154 0.027 0.492 687 C N 2.056 120.777 119.300 -0.966 0.000 2.429 687 C HA -0.382 3.905 4.460 -0.287 0.000 0.277 687 C C 2.063 176.713 174.990 -0.567 0.000 1.262 687 C CA 3.293 61.982 59.018 -0.548 0.000 1.733 687 C CB -2.002 25.466 27.740 -0.454 0.000 2.010 687 C HN -0.169 6.986 8.230 -1.610 0.108 0.483 688 Q N -0.515 118.667 119.800 -1.030 0.000 2.119 688 Q HA -0.434 1.667 4.340 -3.732 0.000 0.201 688 Q C 1.960 177.647 176.000 -0.522 0.000 0.972 688 Q CA 2.867 57.687 55.803 -1.637 0.000 0.847 688 Q CB -0.959 27.118 28.738 -1.102 0.000 0.903 688 Q HN -0.239 7.566 8.270 -0.774 0.000 0.433 689 H N 0.559 119.427 119.070 -0.337 0.000 2.395 689 H HA -0.264 4.292 4.556 -0.000 0.000 0.299 689 H C 2.108 177.494 175.328 0.097 0.000 1.070 689 H CA 1.892 57.908 56.048 -0.053 0.000 1.356 689 H CB 0.324 30.066 29.762 -0.033 0.000 1.401 689 H HN -0.721 7.400 8.280 -0.247 0.011 0.524 690 K N -1.256 119.246 120.400 0.169 0.000 2.009 690 K HA -0.281 4.149 4.320 0.183 0.000 0.210 690 K C 2.263 178.977 176.600 0.190 0.000 1.049 690 K CA 2.362 58.755 56.287 0.177 0.000 0.929 690 K CB -0.330 32.274 32.500 0.173 0.000 0.714 690 K HN -0.255 8.046 8.250 0.085 0.000 0.440 691 D N -0.987 119.542 120.400 0.215 0.000 2.347 691 D HA 0.075 4.853 4.640 0.230 0.000 0.213 691 D C 1.070 177.564 176.300 0.323 0.000 0.985 691 D CA 2.035 56.211 54.000 0.293 0.000 0.879 691 D CB 0.133 41.220 40.800 0.479 0.000 0.919 691 D HN -0.682 7.777 8.370 0.149 0.000 0.526 692 W N 1.562 122.904 121.300 0.069 0.000 2.290 692 W HA -0.575 4.185 4.660 0.166 0.000 0.318 692 W C 0.953 177.512 176.519 0.066 0.000 1.248 692 W CA 3.052 60.454 57.345 0.096 0.000 1.263 692 W CB 0.238 29.727 29.460 0.048 0.000 1.147 692 W HN -0.164 8.045 8.180 0.350 0.182 0.494 693 E N -2.611 117.550 120.200 -0.064 0.000 2.097 693 E HA -0.326 3.921 4.350 -0.171 0.000 0.196 693 E C 1.106 177.152 176.600 -0.923 0.000 1.000 693 E CA 2.631 58.844 56.400 -0.311 0.000 0.804 693 E CB -0.712 28.961 29.700 -0.045 0.000 0.740 693 E HN -0.023 8.412 8.360 0.132 0.004 0.454 694 K N -2.358 117.800 120.400 -0.404 0.000 2.099 694 K HA 0.033 4.282 4.320 -0.119 0.000 0.203 694 K C 2.435 178.883 176.600 -0.254 0.000 1.047 694 K CA 1.916 58.070 56.287 -0.222 0.000 0.963 694 K CB 0.461 33.004 32.500 0.073 0.000 0.759 694 K HN -0.426 7.644 8.250 -0.124 0.106 0.451 695 H N 1.421 120.419 119.070 -0.119 0.000 2.352 695 H HA -0.314 4.369 4.556 0.212 0.000 0.299 695 H C 1.660 176.923 175.328 -0.108 0.000 1.097 695 H CA 3.362 59.466 56.048 0.094 0.000 1.311 695 H CB 0.159 30.151 29.762 0.384 0.000 1.377 695 H HN 0.683 8.952 8.280 0.173 0.115 0.504 696 H N -1.313 117.379 119.070 -0.630 0.000 2.460 696 H HA -0.300 3.800 4.556 -0.759 0.000 0.297 696 H C 0.913 175.901 175.328 -0.567 0.000 1.103 696 H CA 2.403 57.813 56.048 -1.062 0.000 1.292 696 H CB -0.845 27.593 29.762 -2.207 0.000 1.376 696 H HN 0.191 7.910 8.280 -0.739 0.118 0.531 697 H N -2.281 116.548 119.070 -0.402 0.000 2.421 697 H HA -0.193 4.371 4.556 0.013 0.000 0.298 697 H C 0.801 176.072 175.328 -0.095 0.000 1.087 697 H CA 2.456 58.414 56.048 -0.149 0.000 1.330 697 H CB 0.047 29.688 29.762 -0.202 0.000 1.388 697 H HN -0.648 6.784 8.280 -1.189 0.135 0.526 698 I N -4.019 116.531 120.570 -0.034 0.000 2.512 698 I HA -0.070 4.120 4.170 0.034 0.000 0.247 698 I C 0.453 176.527 176.117 -0.070 0.000 1.094 698 I CA 1.337 62.628 61.300 -0.015 0.000 1.427 698 I CB 0.974 39.010 38.000 0.060 0.000 1.149 698 I HN -0.468 7.516 8.210 -0.134 0.146 0.438 699 C N 1.581 120.728 119.300 -0.254 0.000 2.522 699 C HA -0.405 3.994 4.460 -0.102 0.000 0.394 699 C C 0.995 175.988 174.990 0.006 0.000 1.359 699 C CA 2.427 61.358 59.018 -0.145 0.000 1.667 699 C CB -0.480 27.204 27.740 -0.094 0.000 2.595 699 C HN 0.119 8.046 8.230 -0.505 0.000 0.604 700 G N 5.898 114.726 108.800 0.046 0.000 2.241 700 G HA2 -0.320 3.675 3.960 0.058 0.000 0.244 700 G HA3 -0.320 3.673 3.960 0.056 0.000 0.244 700 G C -1.221 173.704 174.900 0.041 0.000 0.998 700 G CA -0.115 45.017 45.100 0.053 0.000 0.621 700 G HN 0.451 8.773 8.290 0.054 0.000 0.519 701 Q N -2.320 117.503 119.800 0.038 0.000 1.479 701 Q HA -0.428 3.937 4.340 0.042 0.000 0.072 701 Q C -1.499 174.521 176.000 0.032 0.000 1.246 701 Q CA 0.537 56.363 55.803 0.039 0.000 0.195 701 Q CB -0.358 28.404 28.738 0.040 0.000 5.079 701 Q HN -0.340 7.849 8.270 0.033 0.100 0.297 702 T N -2.380 112.192 114.554 0.030 0.000 1.803 702 T HA -0.304 4.059 4.350 0.022 0.000 0.613 702 T C -0.831 173.883 174.700 0.023 0.000 0.923 702 T CA 0.626 62.741 62.100 0.024 0.000 3.257 702 T CB -0.360 68.521 68.868 0.022 0.000 1.901 702 T HN 0.183 8.442 8.240 0.032 0.000 0.423 703 L N 2.950 124.186 121.223 0.021 0.000 2.483 703 L HA -0.077 4.278 4.340 0.024 0.000 0.276 703 L C 0.265 177.144 176.870 0.016 0.000 1.213 703 L CA -0.029 54.822 54.840 0.019 0.000 0.843 703 L CB 0.268 42.336 42.059 0.014 0.000 1.107 703 L HN -0.245 7.997 8.230 0.020 0.000 0.487 704 Q N 3.188 122.998 119.800 0.016 0.000 2.359 704 Q HA -0.191 4.156 4.340 0.012 0.000 0.249 704 Q C -0.885 175.119 176.000 0.007 0.000 1.181 704 Q CA 1.101 56.911 55.803 0.012 0.000 0.897 704 Q CB -0.412 28.334 28.738 0.013 0.000 1.424 704 Q HN 0.442 8.724 8.270 0.020 0.000 0.478 705 A N 6.063 128.886 122.820 0.006 0.000 1.803 705 A HA 0.194 4.514 4.320 0.001 0.000 0.202 705 A C -0.589 176.997 177.584 0.003 0.000 1.802 705 A CA 0.449 52.488 52.037 0.003 0.000 1.096 705 A CB 1.126 20.128 19.000 0.003 0.000 1.046 705 A HN 0.415 8.570 8.150 0.008 0.000 0.568 706 Q N -0.094 119.709 119.800 0.005 0.000 2.322 706 Q HA 0.108 4.450 4.340 0.003 0.000 0.256 706 Q C 0.398 176.400 176.000 0.005 0.000 0.960 706 Q CA -0.291 55.514 55.803 0.004 0.000 0.934 706 Q CB -0.009 28.732 28.738 0.005 0.000 1.200 706 Q HN 0.152 8.425 8.270 0.006 0.000 0.435 707 Q N 0.000 119.802 119.800 0.004 0.000 0.000 707 Q HA 0.000 4.342 4.340 0.003 0.000 0.000 707 Q CA 0.000 55.805 55.803 0.004 0.000 0.000 707 Q CB 0.000 28.741 28.738 0.005 0.000 0.000 707 Q HN 0.000 8.272 8.270 0.003 0.000 0.000