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 2od1_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 4.501 4.640 -0.232 0.000 0.175 658 D C 0.000 176.229 176.300 -0.118 0.000 2.045 658 D CA 0.000 53.901 54.000 -0.164 0.000 0.868 658 D CB 0.000 40.708 40.800 -0.154 0.000 0.688 659 S N 2.056 117.684 115.700 -0.120 0.000 2.624 659 S HA 0.078 4.511 4.470 -0.060 0.000 0.263 659 S C -0.419 174.146 174.600 -0.057 0.000 1.287 659 S CA -0.563 57.592 58.200 -0.074 0.000 0.990 659 S CB 1.241 64.404 63.200 -0.062 0.000 0.950 659 S HN -0.006 8.209 8.310 -0.159 0.000 0.561 660 S N 2.608 118.288 115.700 -0.034 0.000 2.473 660 S HA -0.010 4.447 4.470 -0.021 0.000 0.312 660 S C -0.060 174.535 174.600 -0.008 0.000 1.087 660 S CA 0.403 58.592 58.200 -0.020 0.000 1.077 660 S CB -0.545 62.646 63.200 -0.014 0.000 1.065 660 S HN 0.184 8.476 8.310 -0.030 0.000 0.510 661 E N 4.886 125.087 120.200 0.000 0.000 2.260 661 E HA -0.284 4.082 4.350 0.027 0.000 0.204 661 E C -2.052 174.557 176.600 0.015 0.000 1.319 661 E CA 0.998 57.406 56.400 0.014 0.000 0.679 661 E CB -0.482 29.224 29.700 0.010 0.000 1.158 661 E HN 0.269 8.628 8.360 -0.002 0.000 0.376 662 S N -1.660 114.052 115.700 0.019 0.000 2.599 662 S HA 0.108 4.591 4.470 0.023 0.000 0.294 662 S C -1.312 173.325 174.600 0.062 0.000 1.094 662 S CA -1.120 57.093 58.200 0.022 0.000 0.931 662 S CB 2.352 65.549 63.200 -0.004 0.000 1.093 662 S HN -0.046 8.275 8.310 0.018 0.000 0.488 663 C N 3.622 122.958 119.300 0.061 0.000 2.629 663 C HA -0.096 4.394 4.460 0.050 0.000 0.410 663 C C 1.640 176.720 174.990 0.150 0.000 1.339 663 C CA -0.125 58.945 59.018 0.086 0.000 1.810 663 C CB -0.227 27.560 27.740 0.079 0.000 2.549 663 C HN 0.272 8.557 8.230 0.047 -0.026 0.589 664 W N 8.234 129.383 121.300 -0.252 0.000 2.424 664 W HA -0.248 4.322 4.660 -0.151 0.000 0.264 664 W C 0.393 176.895 176.519 -0.027 0.000 1.229 664 W CA 2.978 60.212 57.345 -0.185 0.000 1.208 664 W CB -0.734 28.520 29.460 -0.343 0.000 1.127 664 W HN 0.440 8.720 8.180 0.166 0.000 0.588 665 N N -3.194 115.656 118.700 0.251 0.000 2.724 665 N HA -0.025 4.818 4.740 0.172 0.000 0.226 665 N C 1.012 176.599 175.510 0.129 0.000 1.030 665 N CA 1.472 54.636 53.050 0.191 0.000 1.038 665 N CB 0.867 39.479 38.487 0.208 0.000 1.475 665 N HN -0.538 7.936 8.380 0.249 0.056 0.472 666 C N -1.246 118.131 119.300 0.128 0.000 2.401 666 C HA -0.192 4.338 4.460 0.117 0.000 0.276 666 C C 1.457 176.491 174.990 0.074 0.000 1.233 666 C CA 1.979 61.062 59.018 0.108 0.000 1.753 666 C CB -0.974 26.834 27.740 0.112 0.000 2.029 666 C HN -0.296 8.019 8.230 0.142 0.000 0.478 667 G N -1.627 107.209 108.800 0.059 0.000 2.179 667 G HA2 -0.447 3.578 3.960 0.012 0.000 0.260 667 G HA3 -0.447 3.528 3.960 0.025 0.000 0.260 667 G C -0.562 174.353 174.900 0.025 0.000 0.977 667 G CA 0.831 45.948 45.100 0.029 0.000 0.641 667 G HN -0.054 8.176 8.290 0.071 0.103 0.533 668 R N -0.323 120.200 120.500 0.038 0.000 2.038 668 R HA 0.182 4.536 4.340 0.024 0.000 0.214 668 R C -0.619 175.698 176.300 0.029 0.000 1.249 668 R CA 0.474 56.594 56.100 0.033 0.000 1.025 668 R CB 0.514 30.839 30.300 0.043 0.000 0.911 668 R HN 0.154 8.376 8.270 0.052 0.080 0.456 669 K N -2.651 117.771 120.400 0.037 0.000 2.562 669 K HA 0.157 4.492 4.320 0.024 0.000 0.267 669 K C -2.188 174.432 176.600 0.033 0.000 0.938 669 K CA -1.006 55.299 56.287 0.030 0.000 0.840 669 K CB 2.242 34.758 32.500 0.027 0.000 1.390 669 K HN -0.488 7.791 8.250 0.048 0.000 0.428 670 A N 2.857 125.691 122.820 0.023 0.000 2.435 670 A HA 0.487 4.816 4.320 0.015 0.000 0.304 670 A C -1.333 176.252 177.584 0.001 0.000 1.064 670 A CA -0.788 51.255 52.037 0.010 0.000 0.727 670 A CB 2.567 21.562 19.000 -0.009 0.000 1.284 670 A HN 0.053 8.215 8.150 0.021 0.000 0.415 671 S N -0.139 115.558 115.700 -0.005 0.000 2.727 671 S HA 0.146 4.613 4.470 -0.004 0.000 0.249 671 S C 0.171 174.760 174.600 -0.018 0.000 1.079 671 S CA 0.595 58.792 58.200 -0.006 0.000 0.912 671 S CB 2.313 65.514 63.200 0.002 0.000 0.861 671 S HN 0.461 8.682 8.310 -0.006 0.086 0.484 672 E N 1.450 121.635 120.200 -0.024 0.000 2.319 672 E HA 0.084 4.416 4.350 -0.030 0.000 0.268 672 E C -1.186 175.382 176.600 -0.053 0.000 1.050 672 E CA -0.211 56.170 56.400 -0.032 0.000 0.878 672 E CB 1.500 31.181 29.700 -0.033 0.000 1.066 672 E HN 0.079 8.339 8.360 -0.019 0.088 0.406 673 T N 2.466 116.989 114.554 -0.053 0.000 2.876 673 T HA 0.380 4.833 4.350 -0.144 -0.189 0.289 673 T C -0.697 173.969 174.700 -0.057 0.000 1.014 673 T CA -0.927 61.125 62.100 -0.080 0.000 0.986 673 T CB 1.990 70.824 68.868 -0.056 0.000 1.021 673 T HN 0.096 8.311 8.240 -0.041 0.000 0.458 674 C N 6.263 125.520 119.300 -0.073 0.000 2.419 674 C HA -0.152 4.303 4.460 -0.009 0.000 0.398 674 C C 1.271 176.257 174.990 -0.007 0.000 1.498 674 C CA 0.307 59.318 59.018 -0.012 0.000 1.494 674 C CB 0.588 28.368 27.740 0.066 0.000 2.485 674 C HN 0.658 8.662 8.230 -0.156 0.132 0.608 675 S N 8.838 124.525 115.700 -0.021 0.000 2.489 675 S HA -0.084 4.375 4.470 -0.019 0.000 0.228 675 S C 1.192 175.783 174.600 -0.015 0.000 0.995 675 S CA 2.067 60.253 58.200 -0.023 0.000 0.934 675 S CB -0.140 63.036 63.200 -0.039 0.000 0.771 675 S HN 0.411 8.700 8.310 -0.035 0.000 0.522 676 G N 0.063 108.860 108.800 -0.005 0.000 2.492 676 G HA2 0.114 4.065 3.960 -0.015 0.000 0.214 676 G HA3 0.114 4.068 3.960 -0.009 0.000 0.214 676 G C -0.664 174.246 174.900 0.016 0.000 1.147 676 G CA 0.380 45.478 45.100 -0.003 0.000 0.809 676 G HN -0.123 8.123 8.290 0.004 0.047 0.533 677 C N -5.065 114.260 119.300 0.042 0.000 3.724 677 C HA 0.509 4.989 4.460 0.034 0.000 0.327 677 C C -0.052 174.966 174.990 0.047 0.000 1.490 677 C CA -2.274 56.774 59.018 0.050 0.000 1.825 677 C CB 0.698 28.482 27.740 0.074 0.000 2.613 677 C HN -0.630 7.636 8.230 0.060 0.000 0.692 678 N N 0.528 119.246 118.700 0.030 0.000 2.714 678 N HA -0.356 4.514 4.740 0.001 -0.130 0.250 678 N C -0.990 174.534 175.510 0.024 0.000 1.117 678 N CA 2.370 55.430 53.050 0.016 0.000 0.719 678 N CB -1.964 36.533 38.487 0.016 0.000 1.081 678 N HN 0.514 8.815 8.380 0.027 0.095 0.557 679 T N -2.059 112.513 114.554 0.030 0.000 3.238 679 T HA 0.029 4.426 4.350 0.078 0.000 0.242 679 T C -0.929 173.737 174.700 -0.057 0.000 0.980 679 T CA 1.294 63.432 62.100 0.062 0.000 1.235 679 T CB 2.028 70.985 68.868 0.149 0.000 1.069 679 T HN -0.726 7.497 8.240 0.037 0.039 0.407 680 A N 2.587 125.215 122.820 -0.320 0.000 2.561 680 A HA -0.210 2.840 4.320 -2.115 0.000 0.234 680 A C -1.873 175.152 177.584 -0.933 0.000 1.055 680 A CA 1.230 52.546 52.037 -1.203 0.000 0.756 680 A CB 0.387 18.589 19.000 -1.330 0.000 0.986 680 A HN -0.680 7.401 8.150 -0.115 0.000 0.505 681 R N 1.577 121.211 120.500 -1.444 0.000 2.686 681 R HA 0.983 5.239 4.340 -0.451 -0.187 0.286 681 R C -0.984 174.667 176.300 -1.082 0.000 0.969 681 R CA -0.906 54.743 56.100 -0.752 0.000 0.898 681 R CB 4.113 34.298 30.300 -0.192 0.000 1.183 681 R HN 0.065 6.700 8.270 -2.725 0.000 0.456 682 Y N -1.256 118.904 120.300 -0.234 0.000 2.689 682 Y HA 0.435 4.898 4.550 -0.145 0.000 0.333 682 Y C -0.512 175.291 175.900 -0.162 0.000 1.190 682 Y CA -0.830 57.143 58.100 -0.212 0.000 1.063 682 Y CB 4.656 42.926 38.460 -0.317 0.000 1.294 682 Y HN 0.965 9.024 8.280 -0.159 0.125 0.466 683 C N -3.636 115.664 119.300 0.001 0.000 2.735 683 C HA 0.257 4.718 4.460 0.000 0.000 0.271 683 C C -0.275 174.677 174.990 -0.063 0.000 1.281 683 C CA -1.184 57.823 59.018 -0.019 0.000 1.719 683 C CB 0.572 28.328 27.740 0.027 0.000 2.024 683 C HN 0.578 8.807 8.230 -0.003 0.000 0.566 684 G N -0.247 108.406 108.800 -0.245 0.000 2.645 684 G HA2 0.086 4.166 3.960 -0.079 0.000 0.292 684 G HA3 0.086 3.939 3.960 -0.177 0.000 0.292 684 G C -1.235 173.413 174.900 -0.421 0.000 1.415 684 G CA -0.489 44.461 45.100 -0.250 0.000 0.785 684 G HN -0.951 7.148 8.290 -0.319 0.000 0.483 685 S N 0.729 116.283 115.700 -0.243 0.000 2.383 685 S HA -0.243 4.176 4.470 -0.470 -0.231 0.227 685 S C 1.496 175.749 174.600 -0.578 0.000 1.026 685 S CA 2.287 60.254 58.200 -0.389 0.000 0.981 685 S CB 0.236 63.318 63.200 -0.196 0.000 0.818 685 S HN 0.556 8.839 8.310 -0.045 0.000 0.472 686 F N -1.806 118.000 119.950 -0.241 0.000 2.102 686 F HA -0.181 4.345 4.527 -0.002 0.000 0.298 686 F C 1.621 177.335 175.800 -0.143 0.000 1.105 686 F CA 2.280 60.216 58.000 -0.107 0.000 1.239 686 F CB -2.062 36.933 39.000 -0.007 0.000 0.991 686 F HN -0.339 8.104 8.300 0.239 0.000 0.474 687 C N 0.394 118.952 119.300 -1.237 0.000 2.413 687 C HA -0.385 3.828 4.460 -0.412 0.000 0.277 687 C C 2.403 176.927 174.990 -0.778 0.000 1.265 687 C CA 3.658 62.202 59.018 -0.789 0.000 1.752 687 C CB -2.030 25.254 27.740 -0.759 0.000 1.998 687 C HN 0.177 6.996 8.230 -2.352 0.000 0.489 688 Q N -1.149 118.050 119.800 -1.001 0.000 2.119 688 Q HA -0.374 2.621 4.340 -2.242 0.000 0.201 688 Q C 2.492 178.204 176.000 -0.480 0.000 0.972 688 Q CA 3.326 58.416 55.803 -1.190 0.000 0.847 688 Q CB -0.116 28.104 28.738 -0.863 0.000 0.903 688 Q HN -0.267 7.364 8.270 -0.885 0.108 0.433 689 H N 0.371 119.313 119.070 -0.212 0.000 2.363 689 H HA -0.271 4.387 4.556 0.169 0.000 0.301 689 H C 2.423 177.806 175.328 0.092 0.000 1.074 689 H CA 2.660 58.735 56.048 0.045 0.000 1.354 689 H CB 0.173 29.969 29.762 0.056 0.000 1.397 689 H HN -0.382 7.492 8.280 -0.490 0.112 0.516 690 K N -2.195 118.275 120.400 0.117 0.000 2.057 690 K HA -0.270 4.123 4.320 0.122 0.000 0.207 690 K C 1.895 178.531 176.600 0.060 0.000 1.049 690 K CA 2.508 58.852 56.287 0.095 0.000 0.931 690 K CB -0.309 32.248 32.500 0.096 0.000 0.714 690 K HN -0.014 8.254 8.250 0.031 0.000 0.440 691 D N -1.969 118.436 120.400 0.007 0.000 2.333 691 D HA 0.045 4.745 4.640 0.100 0.000 0.208 691 D C 1.199 177.563 176.300 0.106 0.000 0.984 691 D CA 2.282 56.327 54.000 0.075 0.000 0.873 691 D CB 0.206 41.128 40.800 0.203 0.000 0.935 691 D HN -0.495 7.804 8.370 -0.119 0.000 0.521 692 W N 1.612 122.861 121.300 -0.084 0.000 2.321 692 W HA -0.536 4.170 4.660 0.076 0.000 0.306 692 W C 0.754 177.251 176.519 -0.036 0.000 1.217 692 W CA 3.157 60.502 57.345 0.001 0.000 1.257 692 W CB 0.207 29.680 29.460 0.022 0.000 1.145 692 W HN 0.140 8.180 8.180 0.161 0.236 0.509 693 E N -1.292 118.556 120.200 -0.588 0.000 2.058 693 E HA -0.376 3.211 4.350 -1.272 0.000 0.194 693 E C 2.003 177.934 176.600 -1.115 0.000 0.997 693 E CA 2.960 58.819 56.400 -0.902 0.000 0.801 693 E CB -0.442 29.023 29.700 -0.393 0.000 0.746 693 E HN -0.549 7.681 8.360 -0.217 0.000 0.450 694 K N -3.223 116.912 120.400 -0.440 0.000 2.103 694 K HA -0.179 4.105 4.320 -0.060 0.000 0.204 694 K C 2.367 178.914 176.600 -0.090 0.000 1.052 694 K CA 2.699 58.890 56.287 -0.159 0.000 0.945 694 K CB -0.319 32.218 32.500 0.061 0.000 0.722 694 K HN -0.608 7.502 8.250 -0.234 0.000 0.443 695 H N 1.016 119.998 119.070 -0.147 0.000 2.422 695 H HA -0.267 4.380 4.556 0.151 0.000 0.298 695 H C 1.385 176.740 175.328 0.045 0.000 1.098 695 H CA 2.434 58.518 56.048 0.060 0.000 1.315 695 H CB -0.057 29.835 29.762 0.217 0.000 1.382 695 H HN 0.668 8.779 8.280 0.044 0.196 0.523 696 H N -2.802 116.163 119.070 -0.175 0.000 2.561 696 H HA -0.127 4.389 4.556 -0.066 0.000 0.278 696 H C 1.131 176.333 175.328 -0.211 0.000 1.014 696 H CA 0.910 56.799 56.048 -0.265 0.000 1.211 696 H CB -1.229 28.154 29.762 -0.632 0.000 1.365 696 H HN -0.474 7.348 8.280 -0.726 0.022 0.594 697 H N -0.966 118.193 119.070 0.149 0.000 2.428 697 H HA -0.087 4.600 4.556 0.219 0.000 0.296 697 H C 0.832 176.213 175.328 0.088 0.000 1.062 697 H CA 2.488 58.627 56.048 0.152 0.000 1.350 697 H CB 1.076 30.883 29.762 0.075 0.000 1.403 697 H HN -0.207 7.845 8.280 -0.066 0.189 0.533 698 I N -8.204 112.472 120.570 0.177 0.000 4.240 698 I HA 0.227 4.468 4.170 0.120 0.000 0.331 698 I C -0.678 175.453 176.117 0.024 0.000 1.381 698 I CA -0.732 60.642 61.300 0.123 0.000 1.136 698 I CB 1.055 39.164 38.000 0.182 0.000 1.137 698 I HN -0.670 7.510 8.210 0.155 0.124 0.411 699 C N 1.849 121.096 119.300 -0.088 0.000 2.366 699 C HA 0.201 4.575 4.460 -0.142 0.000 0.345 699 C C 0.551 175.526 174.990 -0.025 0.000 1.209 699 C CA 0.035 58.944 59.018 -0.181 0.000 2.050 699 C CB 0.519 27.925 27.740 -0.556 0.000 2.359 699 C HN -0.053 8.039 8.230 -0.054 0.107 0.527 700 G N 7.268 116.063 108.800 -0.009 0.000 2.141 700 G HA2 -0.167 3.804 3.960 0.018 0.000 0.195 700 G HA3 -0.167 3.816 3.960 0.039 0.000 0.195 700 G C -0.842 174.071 174.900 0.021 0.000 1.012 700 G CA 0.444 45.557 45.100 0.021 0.000 0.696 700 G HN 0.376 8.651 8.290 -0.025 0.000 0.508 701 Q N -2.775 117.037 119.800 0.020 0.000 2.106 701 Q HA 0.204 4.557 4.340 0.022 0.000 0.273 701 Q C -0.465 175.550 176.000 0.025 0.000 0.853 701 Q CA 0.305 56.122 55.803 0.025 0.000 1.118 701 Q CB 0.291 29.048 28.738 0.032 0.000 1.240 701 Q HN 0.326 8.606 8.270 0.016 0.000 0.445 702 T N -4.147 110.420 114.554 0.021 0.000 3.058 702 T HA -0.052 4.313 4.350 0.024 0.000 0.247 702 T C 0.354 175.064 174.700 0.017 0.000 0.987 702 T CA 0.652 62.765 62.100 0.022 0.000 1.062 702 T CB -0.012 68.872 68.868 0.026 0.000 1.048 702 T HN -0.361 7.890 8.240 0.018 0.000 0.468 703 L N 0.068 121.299 121.223 0.013 0.000 2.388 703 L HA 0.143 4.489 4.340 0.010 0.000 0.209 703 L C -1.070 175.806 176.870 0.009 0.000 1.061 703 L CA 0.313 55.158 54.840 0.010 0.000 0.834 703 L CB 0.605 42.668 42.059 0.007 0.000 1.029 703 L HN -0.340 7.898 8.230 0.014 0.000 0.473 704 Q N -2.359 117.447 119.800 0.010 0.000 2.420 704 Q HA -0.292 4.055 4.340 0.011 0.000 0.359 704 Q C -0.776 175.228 176.000 0.006 0.000 1.403 704 Q CA 0.611 56.419 55.803 0.009 0.000 0.982 704 Q CB -1.238 27.506 28.738 0.010 0.000 1.137 704 Q HN -0.158 8.119 8.270 0.011 0.000 0.317 705 A N 2.493 125.317 122.820 0.006 0.000 1.997 705 A HA -0.023 4.298 4.320 0.002 0.000 0.198 705 A C 0.671 178.257 177.584 0.003 0.000 1.449 705 A CA 0.451 52.490 52.037 0.003 0.000 0.908 705 A CB 0.275 19.275 19.000 -0.000 0.000 0.984 705 A HN -0.060 8.094 8.150 0.007 0.000 0.487 706 Q N -0.706 119.097 119.800 0.005 0.000 2.124 706 Q HA -0.236 4.106 4.340 0.003 0.000 0.202 706 Q C 0.389 176.391 176.000 0.004 0.000 0.977 706 Q CA 0.664 56.470 55.803 0.006 0.000 0.850 706 Q CB -0.358 28.388 28.738 0.013 0.000 0.901 706 Q HN 0.155 8.429 8.270 0.007 0.000 0.429 707 Q N 0.000 119.803 119.800 0.005 0.000 0.000 707 Q HA 0.000 4.342 4.340 0.004 0.000 0.000 707 Q CA 0.000 55.805 55.803 0.003 0.000 0.000 707 Q CB 0.000 28.739 28.738 0.002 0.000 0.000 707 Q HN 0.000 8.260 8.270 0.007 0.014 0.000