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 1ed7_26_A DATA FIRST_RESID 655 DATA SEQUENCE AWQVNTAYTA GQLVTYNGKT YKCLQPHTSL AGWEPSNVPA LWQLQ 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 655 A HA 0.000 4.350 4.320 0.050 0.000 0.244 655 A C 0.000 177.604 177.584 0.033 0.000 1.274 655 A CA 0.000 52.062 52.037 0.042 0.000 0.836 655 A CB 0.000 19.028 19.000 0.046 0.000 0.831 656 W N 0.157 121.310 121.300 -0.245 0.000 2.181 656 W HA -0.214 4.308 4.660 -0.229 0.000 0.335 656 W C -0.538 175.891 176.519 -0.150 0.000 1.310 656 W CA 1.156 58.290 57.345 -0.352 0.000 1.226 656 W CB 0.588 29.378 29.460 -1.117 0.000 1.155 656 W HN -0.288 7.860 8.180 0.064 0.071 0.565 657 Q N 4.788 123.967 119.800 -1.034 0.000 2.397 657 Q HA 0.241 4.054 4.340 -0.877 0.000 0.275 657 Q C -0.978 174.233 176.000 -1.315 0.000 1.090 657 Q CA -1.448 53.767 55.803 -0.980 0.000 0.809 657 Q CB 4.082 32.594 28.738 -0.376 0.000 1.362 657 Q HN -0.012 7.784 8.270 -0.790 0.000 0.431 658 V N 2.375 121.666 119.914 -1.039 0.000 2.775 658 V HA -0.206 3.615 4.120 -0.499 0.000 0.299 658 V C 0.348 176.263 176.094 -0.300 0.000 1.062 658 V CA -0.224 61.742 62.300 -0.557 0.000 1.063 658 V CB 0.011 31.675 31.823 -0.265 0.000 0.994 658 V HN 0.147 7.844 8.190 -0.821 0.000 0.483 659 N N 2.887 121.478 118.700 -0.182 0.000 2.726 659 N HA -0.383 4.332 4.740 -0.145 -0.062 0.253 659 N C -1.800 173.582 175.510 -0.215 0.000 1.059 659 N CA 1.245 54.195 53.050 -0.166 0.000 0.701 659 N CB -1.008 37.395 38.487 -0.140 0.000 0.899 659 N HN 0.111 8.340 8.380 -0.109 0.085 0.548 660 T N -0.644 113.749 114.554 -0.268 0.000 2.883 660 T HA 0.178 4.330 4.350 -0.329 0.000 0.296 660 T C -2.366 172.021 174.700 -0.522 0.000 1.117 660 T CA -0.923 60.916 62.100 -0.434 0.000 1.006 660 T CB 3.298 71.798 68.868 -0.614 0.000 1.191 660 T HN -0.519 7.600 8.240 -0.202 0.000 0.508 661 A N 1.093 123.588 122.820 -0.543 0.000 2.271 661 A HA 0.202 4.394 4.320 -0.215 0.000 0.317 661 A C -1.537 175.793 177.584 -0.424 0.000 1.245 661 A CA -0.797 51.030 52.037 -0.351 0.000 0.857 661 A CB 1.192 20.088 19.000 -0.173 0.000 1.175 661 A HN 0.213 8.071 8.150 -0.486 0.000 0.512 662 Y N 3.101 123.453 120.300 0.087 0.000 2.468 662 Y HA 0.286 4.870 4.550 0.056 0.000 0.342 662 Y C -0.551 175.341 175.900 -0.014 0.000 1.021 662 Y CA -1.597 56.539 58.100 0.059 0.000 1.079 662 Y CB 3.713 42.243 38.460 0.116 0.000 1.226 662 Y HN 0.584 8.889 8.280 0.041 0.000 0.460 663 T N -1.051 113.594 114.554 0.152 0.000 2.897 663 T HA 0.169 4.503 4.350 -0.027 0.000 0.278 663 T C -1.075 173.602 174.700 -0.039 0.000 0.981 663 T CA -3.011 59.099 62.100 0.017 0.000 0.973 663 T CB 2.453 71.337 68.868 0.025 0.000 1.092 663 T HN -0.067 8.300 8.240 0.212 0.000 0.543 664 A N -0.559 122.206 122.820 -0.091 0.000 2.477 664 A HA -0.275 3.957 4.320 -0.150 -0.002 0.246 664 A C 1.021 178.575 177.584 -0.050 0.000 1.078 664 A CA 0.970 52.943 52.037 -0.106 0.000 0.770 664 A CB -0.516 18.419 19.000 -0.109 0.000 1.011 664 A HN 0.114 8.208 8.150 -0.093 0.000 0.494 665 G N 2.110 110.884 108.800 -0.044 0.000 2.149 665 G HA2 -0.384 3.570 3.960 -0.005 0.000 0.235 665 G HA3 -0.384 3.571 3.960 -0.008 0.000 0.235 665 G C -0.731 174.175 174.900 0.010 0.000 1.018 665 G CA -0.038 45.056 45.100 -0.011 0.000 0.728 665 G HN 0.845 8.969 8.290 -0.066 0.127 0.508 666 Q N -0.227 119.578 119.800 0.009 0.000 2.237 666 Q HA 0.074 4.442 4.340 0.046 0.000 0.219 666 Q C -1.217 174.816 176.000 0.055 0.000 0.999 666 Q CA -1.393 54.430 55.803 0.034 0.000 0.959 666 Q CB 1.477 30.233 28.738 0.031 0.000 1.173 666 Q HN -0.514 7.721 8.270 -0.021 0.022 0.527 667 L N 3.235 124.491 121.223 0.054 0.000 2.471 667 L HA 0.388 4.955 4.340 0.138 -0.145 0.263 667 L C -1.650 175.268 176.870 0.079 0.000 0.985 667 L CA -1.225 53.669 54.840 0.091 0.000 0.868 667 L CB 0.909 43.009 42.059 0.068 0.000 1.203 667 L HN 0.121 8.372 8.230 0.036 0.000 0.429 668 V N -0.704 119.300 119.914 0.151 0.000 3.096 668 V HA 0.486 4.619 4.120 0.022 0.000 0.319 668 V C -2.225 173.964 176.094 0.158 0.000 1.103 668 V CA -3.383 58.974 62.300 0.095 0.000 1.016 668 V CB 3.663 35.549 31.823 0.106 0.000 1.090 668 V HN 0.337 8.602 8.190 0.282 0.094 0.449 669 T N -1.040 113.559 114.554 0.076 0.000 3.031 669 T HA 0.612 5.300 4.350 0.291 -0.163 0.305 669 T C -0.223 174.500 174.700 0.039 0.000 0.985 669 T CA -1.138 61.047 62.100 0.141 0.000 1.008 669 T CB 2.017 70.952 68.868 0.112 0.000 1.005 669 T HN -0.270 8.119 8.240 0.033 -0.129 0.444 670 Y N 5.184 125.512 120.300 0.048 0.000 2.488 670 Y HA -0.090 4.487 4.550 0.046 0.000 0.385 670 Y C 0.824 176.735 175.900 0.018 0.000 1.371 670 Y CA -0.320 57.739 58.100 -0.068 0.000 1.712 670 Y CB 0.879 39.084 38.460 -0.425 0.000 1.715 670 Y HN -0.207 8.433 8.280 0.599 0.000 0.607 671 N N 1.285 120.090 118.700 0.175 0.000 2.328 671 N HA -0.355 4.446 4.740 0.102 0.000 0.290 671 N C 0.138 175.708 175.510 0.099 0.000 1.355 671 N CA 1.438 54.554 53.050 0.109 0.000 1.009 671 N CB -1.071 37.458 38.487 0.071 0.000 1.426 671 N HN 0.365 8.852 8.380 0.178 0.000 0.488 672 G N 0.891 109.746 108.800 0.093 0.000 2.321 672 G HA2 -0.465 3.537 3.960 0.069 0.000 0.287 672 G HA3 -0.465 3.529 3.960 0.056 0.000 0.287 672 G C -0.980 173.976 174.900 0.093 0.000 1.018 672 G CA 0.797 45.943 45.100 0.076 0.000 0.855 672 G HN 0.133 8.478 8.290 0.092 0.000 0.507 673 K N -0.093 120.402 120.400 0.158 0.000 2.316 673 K HA 0.356 4.742 4.320 0.110 0.000 0.251 673 K C -1.553 175.202 176.600 0.257 0.000 0.934 673 K CA -1.764 54.650 56.287 0.212 0.000 0.802 673 K CB 3.158 35.880 32.500 0.370 0.000 1.171 673 K HN -0.194 8.022 8.250 0.179 0.142 0.426 674 T N 5.327 119.937 114.554 0.093 0.000 2.758 674 T HA 0.225 4.672 4.350 0.162 0.000 0.285 674 T C -1.340 173.321 174.700 -0.065 0.000 0.981 674 T CA 0.730 62.871 62.100 0.070 0.000 0.965 674 T CB 0.728 69.586 68.868 -0.017 0.000 0.927 674 T HN 0.240 8.458 8.240 -0.035 0.000 0.448 675 Y N 6.374 126.751 120.300 0.128 0.000 2.576 675 Y HA 0.460 5.191 4.550 0.122 -0.108 0.346 675 Y C -1.808 174.252 175.900 0.267 0.000 1.018 675 Y CA -1.308 56.899 58.100 0.179 0.000 1.050 675 Y CB 5.370 43.938 38.460 0.181 0.000 1.280 675 Y HN 1.039 9.448 8.280 0.376 0.097 0.474 676 K N -0.599 120.092 120.400 0.484 0.000 2.501 676 K HA 0.608 5.251 4.320 0.290 -0.148 0.252 676 K C -1.633 175.140 176.600 0.288 0.000 0.934 676 K CA -1.828 54.653 56.287 0.324 0.000 0.797 676 K CB 4.041 36.631 32.500 0.150 0.000 1.270 676 K HN 1.140 9.592 8.250 0.517 0.108 0.431 677 C N 3.168 122.500 119.300 0.052 0.000 2.401 677 C HA 0.438 4.756 4.460 -0.505 -0.161 0.365 677 C C 0.373 175.272 174.990 -0.150 0.000 1.250 677 C CA -1.428 57.422 59.018 -0.280 0.000 2.131 677 C CB 1.549 29.059 27.740 -0.383 0.000 2.445 677 C HN 0.334 8.488 8.230 0.071 0.119 0.550 678 L N 6.485 127.605 121.223 -0.173 0.000 2.664 678 L HA 0.095 4.391 4.340 -0.073 0.000 0.233 678 L C -1.101 175.678 176.870 -0.152 0.000 1.113 678 L CA 0.230 55.006 54.840 -0.107 0.000 0.896 678 L CB 1.310 43.332 42.059 -0.061 0.000 1.163 678 L HN 0.476 8.561 8.230 -0.243 0.000 0.497 679 Q N -2.979 116.661 119.800 -0.267 0.000 2.345 679 Q HA 0.290 4.445 4.340 -0.308 0.000 0.275 679 Q C -2.552 172.995 176.000 -0.754 0.000 1.063 679 Q CA -3.567 51.954 55.803 -0.469 0.000 0.819 679 Q CB 2.960 31.437 28.738 -0.436 0.000 1.356 679 Q HN -0.519 7.531 8.270 -0.296 0.042 0.418 680 P HA -0.067 4.464 4.420 -0.179 -0.218 0.257 680 P C -1.606 175.460 177.300 -0.389 0.000 1.269 680 P CA 0.330 63.225 63.100 -0.341 0.000 1.122 680 P CB -0.200 31.397 31.700 -0.172 0.000 1.285 681 H N 4.032 123.153 119.070 0.085 0.000 2.894 681 H HA 0.285 4.945 4.556 0.173 0.000 0.368 681 H C -0.981 174.509 175.328 0.269 0.000 1.181 681 H CA -1.826 54.344 56.048 0.203 0.000 1.146 681 H CB 3.544 33.448 29.762 0.237 0.000 1.839 681 H HN -0.381 7.881 8.280 -0.030 0.000 0.557 682 T N 3.453 118.238 114.554 0.386 0.000 2.767 682 T HA 0.500 5.053 4.350 0.080 -0.154 0.284 682 T C -0.140 174.647 174.700 0.145 0.000 0.973 682 T CA -0.492 61.696 62.100 0.148 0.000 0.996 682 T CB 0.715 69.575 68.868 -0.014 0.000 0.927 682 T HN 0.114 8.586 8.240 0.388 0.000 0.456 683 S N 6.351 122.254 115.700 0.338 0.000 2.580 683 S HA 0.074 5.118 4.470 0.957 0.000 0.274 683 S C -1.029 173.611 174.600 0.067 0.000 1.329 683 S CA 0.133 58.676 58.200 0.571 0.000 1.036 683 S CB 0.913 64.698 63.200 0.975 0.000 0.919 683 S HN 0.458 8.897 8.310 0.216 0.000 0.515 684 L N -4.018 117.184 121.223 -0.036 0.000 2.357 684 L HA 0.415 4.774 4.340 -0.084 -0.070 0.244 684 L C -1.505 175.411 176.870 0.076 0.000 1.115 684 L CA -1.857 52.912 54.840 -0.117 0.000 0.919 684 L CB 3.660 45.491 42.059 -0.380 0.000 1.532 684 L HN -0.188 8.070 8.230 0.046 0.000 0.416 685 A N -0.696 122.147 122.820 0.037 0.000 2.993 685 A HA -0.026 4.429 4.320 0.225 0.000 0.281 685 A C -0.441 177.204 177.584 0.101 0.000 1.847 685 A CA 0.819 52.926 52.037 0.117 0.000 1.470 685 A CB -2.165 16.867 19.000 0.054 0.000 1.028 685 A HN 0.393 8.525 8.150 -0.030 0.000 0.604 686 G N 1.131 110.033 108.800 0.171 0.000 4.044 686 G HA2 -0.073 3.962 3.960 0.124 0.000 0.189 686 G HA3 -0.073 3.974 3.960 0.145 0.000 0.189 686 G C -0.714 174.385 174.900 0.332 0.000 0.838 686 G CA 0.709 45.913 45.100 0.174 0.000 0.876 686 G HN 0.232 8.659 8.290 0.281 0.032 0.419 687 W N 0.477 121.842 121.300 0.109 0.000 3.285 687 W HA 0.234 4.857 4.660 -0.062 0.000 0.426 687 W C -0.148 176.078 176.519 -0.488 0.000 0.957 687 W CA -2.456 54.874 57.345 -0.025 0.000 1.932 687 W CB -1.380 28.301 29.460 0.369 0.000 0.961 687 W HN -0.535 7.905 8.180 0.435 0.000 0.832 688 E N -0.687 119.318 120.200 -0.324 0.000 2.075 688 E HA 0.041 3.543 4.350 -1.413 0.000 0.190 688 E C -0.849 175.111 176.600 -1.067 0.000 0.969 688 E CA 2.369 58.233 56.400 -0.894 0.000 0.815 688 E CB -1.720 27.707 29.700 -0.454 0.000 0.776 688 E HN -0.816 7.379 8.360 -0.086 0.114 0.457 689 P HA -0.003 4.154 4.420 -0.438 0.000 0.242 689 P C -1.048 175.968 177.300 -0.473 0.000 1.197 689 P CA 0.111 62.944 63.100 -0.444 0.000 0.765 689 P CB -0.242 31.323 31.700 -0.225 0.000 0.936 690 S N -4.287 111.018 115.700 -0.659 0.000 3.711 690 S HA -0.362 3.712 4.470 -0.659 0.000 0.374 690 S C -0.304 174.176 174.600 -0.200 0.000 0.969 690 S CA 0.397 58.294 58.200 -0.505 0.000 1.198 690 S CB -1.249 61.744 63.200 -0.345 0.000 0.903 690 S HN 0.108 7.866 8.310 -0.776 0.087 0.493 691 N N -2.089 116.513 118.700 -0.164 0.000 2.515 691 N HA -0.073 4.626 4.740 -0.068 0.000 0.191 691 N C -0.281 175.192 175.510 -0.062 0.000 1.182 691 N CA 0.791 53.794 53.050 -0.078 0.000 0.879 691 N CB 0.284 38.748 38.487 -0.039 0.000 0.984 691 N HN 0.264 8.532 8.380 -0.187 0.000 0.453 692 V N -6.329 113.537 119.914 -0.079 0.000 2.383 692 V HA 0.472 4.556 4.120 -0.060 0.000 0.261 692 V C -1.829 174.260 176.094 -0.008 0.000 0.987 692 V CA -3.416 58.836 62.300 -0.079 0.000 0.853 692 V CB 0.425 32.117 31.823 -0.218 0.000 1.095 692 V HN -0.753 7.276 8.190 -0.093 0.106 0.461 693 P HA -0.033 4.689 4.420 0.097 -0.244 0.225 693 P C 0.350 177.662 177.300 0.020 0.000 1.148 693 P CA 1.448 64.573 63.100 0.043 0.000 0.779 693 P CB -0.128 31.582 31.700 0.017 0.000 0.780 694 A N -3.195 119.616 122.820 -0.015 0.000 1.978 694 A HA -0.150 4.163 4.320 -0.011 0.000 0.220 694 A C 0.799 178.363 177.584 -0.032 0.000 1.170 694 A CA 2.075 54.097 52.037 -0.024 0.000 0.636 694 A CB -0.150 18.826 19.000 -0.039 0.000 0.810 694 A HN -0.148 7.934 8.150 -0.027 0.053 0.448 695 L N -8.951 112.228 121.223 -0.074 0.000 2.993 695 L HA 0.337 4.633 4.340 -0.073 0.000 0.264 695 L C -1.299 175.443 176.870 -0.214 0.000 1.154 695 L CA -0.117 54.646 54.840 -0.129 0.000 0.972 695 L CB 1.564 43.550 42.059 -0.121 0.000 1.373 695 L HN -0.640 7.521 8.230 -0.086 0.017 0.564 696 W N 1.652 122.907 121.300 -0.074 0.000 2.363 696 W HA 0.281 4.971 4.660 0.051 0.000 0.314 696 W C -1.626 174.923 176.519 0.049 0.000 0.994 696 W CA -1.492 55.845 57.345 -0.013 0.000 1.449 696 W CB 0.534 29.911 29.460 -0.139 0.000 1.248 696 W HN 0.201 8.346 8.180 0.083 0.085 0.409 697 Q N 3.916 123.955 119.800 0.398 0.000 2.204 697 Q HA 0.195 4.614 4.340 0.133 0.000 0.254 697 Q C -2.330 173.742 176.000 0.120 0.000 0.981 697 Q CA -0.938 54.980 55.803 0.192 0.000 0.897 697 Q CB 3.233 32.029 28.738 0.097 0.000 1.273 697 Q HN 0.361 8.864 8.270 0.387 0.000 0.464 698 L N -4.225 116.914 121.223 -0.139 0.000 2.669 698 L HA 0.398 4.573 4.340 -0.379 -0.063 0.255 698 L C -1.876 174.812 176.870 -0.304 0.000 1.123 698 L CA -0.883 53.672 54.840 -0.476 0.000 0.941 698 L CB 3.378 44.608 42.059 -1.381 0.000 1.552 698 L HN -0.011 8.159 8.230 -0.100 0.000 0.394 699 Q N 0.000 119.607 119.800 -0.322 0.000 2.315 699 Q HA 0.000 4.250 4.340 -0.150 0.000 0.214 699 Q CA 0.000 55.696 55.803 -0.179 0.000 1.022 699 Q CB 0.000 28.672 28.738 -0.110 0.000 1.108 699 Q HN 0.000 8.004 8.270 -0.443 0.000 0.481