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 1i7x_1_B DATA FIRST_RESID 628 DATA SEQUENCE VTRNDVAPTL MSVPQYRPRP ANPDEIGNFI DENLKAADSD PTAPPYDSLL DATA SEQUENCE VFDYEGS 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 628 V HA 0.000 nan 4.120 nan 0.000 0.244 628 V C 0.000 176.020 176.094 -0.124 0.000 1.182 628 V CA 0.000 62.226 62.300 -0.124 0.000 1.235 628 V CB 0.000 31.770 31.823 -0.089 0.000 1.184 629 T N 1.541 116.041 114.554 -0.089 0.000 2.922 629 T HA 0.585 4.936 4.350 0.001 0.000 0.285 629 T C -0.079 174.577 174.700 -0.073 0.000 1.005 629 T CA -0.307 61.752 62.100 -0.069 0.000 1.061 629 T CB 0.732 69.575 68.868 -0.041 0.000 1.007 629 T HN 0.626 nan 8.240 nan 0.000 0.502 630 R N 2.537 123.004 120.500 -0.054 0.000 2.577 630 R HA 0.407 4.748 4.340 0.001 0.000 0.269 630 R C -0.422 175.869 176.300 -0.015 0.000 1.084 630 R CA -0.415 55.662 56.100 -0.038 0.000 1.163 630 R CB 0.500 30.788 30.300 -0.019 0.000 1.100 630 R HN 0.708 nan 8.270 nan 0.000 0.547 631 N N 0.387 119.085 118.700 -0.002 0.000 2.430 631 N HA 0.155 4.895 4.740 0.001 0.000 0.290 631 N C -1.700 173.824 175.510 0.023 0.000 1.063 631 N CA -0.646 52.408 53.050 0.007 0.000 0.883 631 N CB 1.786 40.272 38.487 -0.002 0.000 1.465 631 N HN 0.357 nan 8.380 nan 0.000 0.493 632 D N 1.091 121.516 120.400 0.042 0.000 2.382 632 D HA 0.174 4.814 4.640 0.001 0.000 0.240 632 D C -0.348 175.953 176.300 0.002 0.000 1.146 632 D CA 0.298 54.342 54.000 0.073 0.000 0.897 632 D CB 1.665 42.569 40.800 0.173 0.000 1.197 632 D HN 0.041 nan 8.370 nan 0.000 0.432 633 V N 1.430 121.332 119.914 -0.021 0.000 2.483 633 V HA 0.409 4.529 4.120 0.001 0.000 0.297 633 V C 0.196 176.163 176.094 -0.211 0.000 1.027 633 V CA -1.045 61.203 62.300 -0.087 0.000 0.855 633 V CB 1.584 33.389 31.823 -0.029 0.000 0.995 633 V HN 0.701 nan 8.190 nan 0.000 0.424 634 A N 6.936 129.574 122.820 -0.303 0.000 2.540 634 A HA 0.491 4.812 4.320 0.001 0.000 0.239 634 A C -2.252 175.215 177.584 -0.196 0.000 1.061 634 A CA -0.624 51.168 52.037 -0.408 0.000 0.758 634 A CB -0.370 18.452 19.000 -0.297 0.000 0.991 634 A HN 0.682 nan 8.150 nan 0.000 0.502 635 P HA 0.163 nan 4.420 nan 0.000 0.269 635 P C 0.028 177.317 177.300 -0.019 0.000 1.252 635 P CA 0.197 63.288 63.100 -0.014 0.000 0.780 635 P CB 0.219 31.958 31.700 0.064 0.000 0.829 636 T N 2.913 117.459 114.554 -0.014 0.000 2.933 636 T HA 0.188 4.539 4.350 0.001 0.000 0.263 636 T C 0.667 175.370 174.700 0.004 0.000 0.925 636 T CA -0.517 61.577 62.100 -0.010 0.000 1.156 636 T CB -0.737 68.126 68.868 -0.008 0.000 0.916 636 T HN 0.138 nan 8.240 nan 0.000 0.601 637 L N 2.774 124.001 121.223 0.008 0.000 2.472 637 L HA 0.174 4.514 4.340 0.001 0.000 0.273 637 L C 1.689 178.568 176.870 0.014 0.000 1.254 637 L CA 0.055 54.906 54.840 0.018 0.000 0.823 637 L CB 0.088 42.161 42.059 0.023 0.000 1.096 637 L HN 0.643 nan 8.230 nan 0.000 0.521 638 M N 0.404 120.015 119.600 0.017 0.000 2.596 638 M HA 0.126 4.606 4.480 0.001 0.000 0.364 638 M C -0.043 176.267 176.300 0.016 0.000 1.158 638 M CA 0.016 55.324 55.300 0.014 0.000 0.940 638 M CB 0.883 33.491 32.600 0.013 0.000 1.388 638 M HN 0.677 nan 8.290 nan 0.000 0.522 639 S N 0.155 115.867 115.700 0.020 0.000 2.964 639 S HA -0.080 4.391 4.470 0.001 0.000 0.829 639 S C -0.021 174.594 174.600 0.025 0.000 0.843 639 S CA 0.324 58.539 58.200 0.024 0.000 1.458 639 S CB -0.311 62.900 63.200 0.020 0.000 1.044 639 S HN 0.363 nan 8.310 nan 0.000 0.490 640 V N 5.193 125.128 119.914 0.035 0.000 3.283 640 V HA 0.203 4.324 4.120 0.001 0.000 0.265 640 V C -2.002 174.119 176.094 0.046 0.000 1.672 640 V CA 0.292 62.611 62.300 0.031 0.000 1.020 640 V CB -0.066 31.773 31.823 0.026 0.000 0.854 640 V HN 0.672 nan 8.190 nan 0.000 0.408 641 P HA 0.148 nan 4.420 nan 0.000 0.267 641 P C -0.347 177.027 177.300 0.124 0.000 1.201 641 P CA 0.720 63.912 63.100 0.153 0.000 0.775 641 P CB 0.060 31.850 31.700 0.150 0.000 0.854 642 Q N 0.807 120.712 119.800 0.176 0.000 4.018 642 Q HA 0.139 4.480 4.340 0.001 0.000 0.141 642 Q C -1.857 174.150 176.000 0.012 0.000 0.839 642 Q CA -0.532 55.320 55.803 0.082 0.000 0.928 642 Q CB -0.973 27.757 28.738 -0.013 0.000 1.522 642 Q HN 0.263 nan 8.270 nan 0.000 0.507 643 Y N 0.910 121.220 120.300 0.017 0.000 2.334 643 Y HA 0.450 5.001 4.550 0.001 0.000 0.336 643 Y C 0.567 176.510 175.900 0.073 0.000 0.960 643 Y CA -0.842 57.270 58.100 0.020 0.000 1.164 643 Y CB 1.394 39.866 38.460 0.019 0.000 1.155 643 Y HN 0.417 nan 8.280 nan 0.000 0.478 644 R N 4.188 124.811 120.500 0.205 0.000 2.643 644 R HA 0.250 4.591 4.340 0.001 0.000 0.270 644 R C -2.663 173.901 176.300 0.440 0.000 1.061 644 R CA -1.278 54.984 56.100 0.269 0.000 1.107 644 R CB 0.461 30.922 30.300 0.269 0.000 0.999 644 R HN 0.361 nan 8.270 nan 0.000 0.460 645 P HA 0.131 nan 4.420 nan 0.000 0.284 645 P C -1.156 176.073 177.300 -0.119 0.000 1.253 645 P CA -0.342 62.848 63.100 0.150 0.000 0.800 645 P CB 0.594 32.327 31.700 0.055 0.000 0.961 646 R N 4.107 124.369 120.500 -0.398 0.000 2.483 646 R HA 0.095 4.435 4.340 0.001 0.000 0.329 646 R C -2.033 173.924 176.300 -0.571 0.000 0.961 646 R CA -0.843 54.628 56.100 -1.047 0.000 1.041 646 R CB -0.594 29.378 30.300 -0.547 0.000 0.930 646 R HN 0.373 nan 8.270 nan 0.000 0.413 647 P HA 0.209 nan 4.420 nan 0.000 0.278 647 P C -0.762 176.422 177.300 -0.194 0.000 1.258 647 P CA -0.483 62.461 63.100 -0.260 0.000 0.811 647 P CB 1.223 32.819 31.700 -0.173 0.000 1.063 648 A N 1.161 123.913 122.820 -0.113 0.000 2.645 648 A HA 0.202 4.522 4.320 0.001 0.000 0.245 648 A C 0.590 178.137 177.584 -0.062 0.000 1.758 648 A CA 0.104 52.094 52.037 -0.079 0.000 0.850 648 A CB -0.850 18.118 19.000 -0.053 0.000 1.656 648 A HN 0.798 nan 8.150 nan 0.000 0.641 649 N N -0.901 117.775 118.700 -0.039 0.000 2.650 649 N HA -0.124 4.617 4.740 0.001 0.000 0.272 649 N C -1.913 173.583 175.510 -0.023 0.000 1.058 649 N CA 0.687 53.722 53.050 -0.024 0.000 0.765 649 N CB -0.484 37.992 38.487 -0.018 0.000 0.902 649 N HN 0.151 nan 8.380 nan 0.000 0.551 650 P HA -0.136 nan 4.420 nan 0.000 0.221 650 P C 0.560 177.863 177.300 0.005 0.000 1.141 650 P CA 1.023 64.115 63.100 -0.013 0.000 0.794 650 P CB 0.058 31.753 31.700 -0.009 0.000 0.764 651 D N -1.049 119.354 120.400 0.004 0.000 2.392 651 D HA -0.133 4.507 4.640 0.001 0.000 0.228 651 D C 1.389 177.702 176.300 0.021 0.000 1.003 651 D CA 0.916 54.923 54.000 0.012 0.000 0.917 651 D CB 0.092 40.897 40.800 0.008 0.000 0.890 651 D HN 0.420 nan 8.370 nan 0.000 0.532 652 E N -0.206 120.008 120.200 0.024 0.000 2.676 652 E HA 0.104 4.455 4.350 0.001 0.000 0.225 652 E C 1.626 178.278 176.600 0.085 0.000 0.944 652 E CA -0.073 56.354 56.400 0.045 0.000 1.156 652 E CB 0.579 30.300 29.700 0.035 0.000 1.117 652 E HN 0.068 nan 8.360 nan 0.000 0.523 653 I N 0.557 121.168 120.570 0.068 0.000 3.176 653 I HA -0.026 4.145 4.170 0.001 0.000 0.275 653 I C 1.972 178.219 176.117 0.216 0.000 1.298 653 I CA 0.914 62.292 61.300 0.129 0.000 1.445 653 I CB 0.042 38.065 38.000 0.038 0.000 1.075 653 I HN 0.189 nan 8.210 nan 0.000 0.482 654 G N 0.862 109.740 108.800 0.129 0.000 2.426 654 G HA2 -0.130 3.830 3.960 0.001 0.000 0.214 654 G HA3 -0.130 3.830 3.960 0.001 0.000 0.214 654 G C 1.385 176.335 174.900 0.084 0.000 1.156 654 G CA 0.179 45.337 45.100 0.096 0.000 0.802 654 G HN 0.303 nan 8.290 nan 0.000 0.534 655 N N -0.067 118.689 118.700 0.093 0.000 2.373 655 N HA 0.017 4.757 4.740 0.001 0.000 0.181 655 N C 1.601 177.157 175.510 0.077 0.000 1.082 655 N CA -0.082 53.004 53.050 0.059 0.000 0.885 655 N CB -0.004 38.513 38.487 0.049 0.000 0.977 655 N HN 0.320 nan 8.380 nan 0.000 0.462 656 F N 2.240 122.192 119.950 0.004 0.000 2.161 656 F HA -0.056 4.471 4.527 0.001 0.000 0.300 656 F C 1.851 177.655 175.800 0.008 0.000 1.089 656 F CA 1.149 59.154 58.000 0.007 0.000 1.282 656 F CB -0.276 38.733 39.000 0.013 0.000 1.010 656 F HN -0.120 nan 8.300 nan 0.000 0.485 657 I N 0.010 120.432 120.570 -0.246 0.000 2.277 657 I HA -0.226 3.944 4.170 0.001 0.000 0.243 657 I C 2.184 178.168 176.117 -0.221 0.000 1.094 657 I CA 1.177 62.275 61.300 -0.337 0.000 1.393 657 I CB -0.696 37.240 38.000 -0.107 0.000 1.078 657 I HN 0.030 nan 8.210 nan 0.000 0.417 658 D N 1.176 121.508 120.400 -0.114 0.000 2.154 658 D HA -0.243 4.398 4.640 0.001 0.000 0.190 658 D C 2.048 178.279 176.300 -0.114 0.000 1.003 658 D CA 1.738 55.686 54.000 -0.087 0.000 0.849 658 D CB -0.170 40.603 40.800 -0.045 0.000 0.942 658 D HN 0.470 nan 8.370 nan 0.000 0.446 659 E N 0.022 120.145 120.200 -0.128 0.000 2.076 659 E HA -0.084 4.266 4.350 0.001 0.000 0.190 659 E C 1.978 178.454 176.600 -0.207 0.000 0.979 659 E CA 0.156 56.476 56.400 -0.133 0.000 0.807 659 E CB -0.057 29.588 29.700 -0.092 0.000 0.761 659 E HN 0.174 nan 8.360 nan 0.000 0.454 660 N N 1.135 119.656 118.700 -0.298 0.000 2.289 660 N HA -0.151 4.590 4.740 0.001 0.000 0.184 660 N C 1.860 177.175 175.510 -0.325 0.000 1.016 660 N CA 0.606 53.428 53.050 -0.381 0.000 0.872 660 N CB 0.111 38.230 38.487 -0.614 0.000 0.973 660 N HN 0.110 nan 8.380 nan 0.000 0.433 661 L N 1.793 122.874 121.223 -0.237 0.000 2.044 661 L HA -0.019 4.322 4.340 0.001 0.000 0.205 661 L C 2.392 179.175 176.870 -0.144 0.000 1.075 661 L CA 1.507 56.256 54.840 -0.151 0.000 0.747 661 L CB -0.610 41.383 42.059 -0.110 0.000 0.903 661 L HN 0.002 nan 8.230 nan 0.000 0.435 662 K N -0.732 119.582 120.400 -0.145 0.000 2.286 662 K HA -0.193 4.128 4.320 0.001 0.000 0.203 662 K C 1.816 178.323 176.600 -0.155 0.000 1.045 662 K CA 1.184 57.399 56.287 -0.121 0.000 0.935 662 K CB -0.077 32.361 32.500 -0.105 0.000 0.737 662 K HN 0.473 nan 8.250 nan 0.000 0.460 663 A N 0.732 123.399 122.820 -0.256 0.000 1.874 663 A HA 0.027 4.347 4.320 0.001 0.000 0.214 663 A C 2.280 179.675 177.584 -0.316 0.000 1.189 663 A CA 1.348 53.159 52.037 -0.375 0.000 0.615 663 A CB -0.653 17.925 19.000 -0.705 0.000 0.830 663 A HN 0.402 nan 8.150 nan 0.000 0.443 664 A N -0.095 122.573 122.820 -0.253 0.000 2.019 664 A HA -0.151 4.169 4.320 0.001 0.000 0.219 664 A C 1.622 179.216 177.584 0.017 0.000 1.164 664 A CA 1.749 53.805 52.037 0.031 0.000 0.644 664 A CB -0.429 18.650 19.000 0.132 0.000 0.805 664 A HN 0.473 nan 8.150 nan 0.000 0.449 665 D N -0.968 119.411 120.400 -0.035 0.000 2.289 665 D HA -0.041 4.600 4.640 0.001 0.000 0.207 665 D C 2.098 178.385 176.300 -0.021 0.000 0.966 665 D CA 1.274 55.261 54.000 -0.023 0.000 0.868 665 D CB 0.067 40.846 40.800 -0.035 0.000 0.943 665 D HN 0.460 nan 8.370 nan 0.000 0.514 666 S N 0.419 116.096 115.700 -0.038 0.000 2.406 666 S HA -0.130 4.341 4.470 0.001 0.000 0.224 666 S C 0.577 175.178 174.600 0.002 0.000 1.030 666 S CA -0.014 58.169 58.200 -0.028 0.000 0.958 666 S CB -0.159 63.009 63.200 -0.055 0.000 0.811 666 S HN -0.008 nan 8.310 nan 0.000 0.489 667 D N 2.619 123.032 120.400 0.021 0.000 3.167 667 D HA -0.033 4.607 4.640 0.001 0.000 0.232 667 D C -1.772 174.569 176.300 0.068 0.000 1.231 667 D CA -0.505 53.540 54.000 0.075 0.000 0.845 667 D CB 0.823 41.713 40.800 0.149 0.000 1.157 667 D HN 0.222 nan 8.370 nan 0.000 0.576 668 P HA -0.030 nan 4.420 nan 0.000 0.229 668 P C 0.610 177.978 177.300 0.114 0.000 1.160 668 P CA 0.777 63.920 63.100 0.072 0.000 0.777 668 P CB 0.119 31.854 31.700 0.059 0.000 0.814 669 T N -2.918 111.711 114.554 0.125 0.000 3.473 669 T HA 0.499 4.850 4.350 0.001 0.000 0.247 669 T C 0.469 175.303 174.700 0.222 0.000 1.010 669 T CA -0.462 61.746 62.100 0.179 0.000 0.940 669 T CB -0.894 68.048 68.868 0.124 0.000 1.068 669 T HN -0.023 nan 8.240 nan 0.000 0.604 670 A N 1.499 124.405 122.820 0.143 0.000 2.386 670 A HA 0.803 5.123 4.320 0.001 0.000 0.311 670 A C -2.718 174.748 177.584 -0.196 0.000 1.068 670 A CA -2.190 49.854 52.037 0.011 0.000 0.743 670 A CB 0.957 19.959 19.000 0.004 0.000 1.258 670 A HN 0.270 nan 8.150 nan 0.000 0.429 671 P HA 0.192 nan 4.420 nan 0.000 0.270 671 P C -2.246 174.876 177.300 -0.295 0.000 1.221 671 P CA -0.291 62.395 63.100 -0.690 0.000 0.788 671 P CB -0.137 31.222 31.700 -0.568 0.000 0.904 672 P HA 0.181 nan 4.420 nan 0.000 0.278 672 P C -1.206 175.983 177.300 -0.185 0.000 1.238 672 P CA -0.024 62.928 63.100 -0.246 0.000 0.794 672 P CB 0.442 32.080 31.700 -0.102 0.000 0.955 673 Y N -0.069 120.235 120.300 0.007 0.000 2.354 673 Y HA 0.214 4.764 4.550 0.001 0.000 0.322 673 Y C 1.206 177.112 175.900 0.009 0.000 1.253 673 Y CA -0.553 57.552 58.100 0.008 0.000 1.272 673 Y CB 0.250 38.714 38.460 0.007 0.000 1.255 673 Y HN 0.305 nan 8.280 nan 0.000 0.500 674 D N 0.291 120.805 120.400 0.189 0.000 2.357 674 D HA 0.264 4.904 4.640 0.001 0.000 0.242 674 D C -0.256 176.103 176.300 0.097 0.000 1.153 674 D CA 0.161 54.224 54.000 0.106 0.000 0.918 674 D CB 0.949 41.794 40.800 0.076 0.000 1.181 674 D HN 0.522 nan 8.370 nan 0.000 0.435 675 S N -0.016 115.727 115.700 0.071 0.000 2.599 675 S HA 0.709 5.179 4.470 0.001 0.000 0.294 675 S C -0.693 173.937 174.600 0.050 0.000 1.094 675 S CA -1.001 57.234 58.200 0.058 0.000 0.931 675 S CB 1.385 64.616 63.200 0.051 0.000 1.093 675 S HN 0.334 nan 8.310 nan 0.000 0.488 676 L N 2.100 123.345 121.223 0.038 0.000 2.333 676 L HA 0.572 4.912 4.340 0.001 0.000 0.280 676 L C -1.240 175.637 176.870 0.012 0.000 1.004 676 L CA -0.941 53.924 54.840 0.041 0.000 0.820 676 L CB 1.794 43.874 42.059 0.036 0.000 1.247 676 L HN 0.646 nan 8.230 nan 0.000 0.416 677 L N 4.848 126.079 121.223 0.015 0.000 2.322 677 L HA 0.559 4.900 4.340 0.001 0.000 0.279 677 L C -0.602 176.182 176.870 -0.144 0.000 1.036 677 L CA -0.317 54.441 54.840 -0.137 0.000 0.807 677 L CB 1.939 43.837 42.059 -0.268 0.000 1.226 677 L HN 0.246 nan 8.230 nan 0.000 0.433 678 V N 5.821 125.603 119.914 -0.220 0.000 2.275 678 V HA 0.345 4.465 4.120 0.001 0.000 0.272 678 V C -0.118 175.896 176.094 -0.134 0.000 1.028 678 V CA -0.483 61.768 62.300 -0.081 0.000 0.810 678 V CB -0.092 31.713 31.823 -0.030 0.000 1.043 678 V HN 0.525 nan 8.190 nan 0.000 0.453 679 F N 3.237 123.204 119.950 0.030 0.000 2.418 679 F HA 0.440 4.967 4.527 0.001 0.000 0.341 679 F C 0.762 176.593 175.800 0.053 0.000 1.120 679 F CA -0.342 57.684 58.000 0.044 0.000 1.232 679 F CB 0.955 39.983 39.000 0.046 0.000 1.175 679 F HN 0.685 nan 8.300 nan 0.000 0.569 680 D N 0.125 120.663 120.400 0.232 0.000 3.007 680 D HA 0.046 4.686 4.640 0.001 0.000 0.363 680 D C -1.048 175.352 176.300 0.167 0.000 1.474 680 D CA -0.446 53.648 54.000 0.155 0.000 0.767 680 D CB -0.879 39.971 40.800 0.082 0.000 1.227 680 D HN 0.320 nan 8.370 nan 0.000 0.471 681 Y N 1.402 121.758 120.300 0.094 0.000 2.537 681 Y HA 0.224 4.774 4.550 0.000 0.000 0.339 681 Y C 1.084 177.009 175.900 0.042 0.000 1.066 681 Y CA 0.196 58.334 58.100 0.064 0.000 1.357 681 Y CB 1.197 39.697 38.460 0.067 0.000 1.175 681 Y HN 0.204 nan 8.280 nan 0.000 0.525 682 E N 4.004 123.919 120.200 -0.475 0.000 2.431 682 E HA 0.282 4.633 4.350 0.001 0.000 0.200 682 E C 0.967 177.183 176.600 -0.639 0.000 0.995 682 E CA 0.600 56.754 56.400 -0.410 0.000 0.915 682 E CB 0.101 29.680 29.700 -0.201 0.000 0.930 682 E HN 1.085 nan 8.360 nan 0.000 0.496 683 G N 0.607 108.689 108.800 -1.197 0.000 2.545 683 G HA2 -0.236 3.725 3.960 0.001 0.000 0.216 683 G HA3 -0.236 3.725 3.960 0.001 0.000 0.216 683 G C -0.218 174.522 174.900 -0.268 0.000 1.314 683 G CA -0.233 44.394 45.100 -0.788 0.000 0.906 683 G HN 0.530 nan 8.290 nan 0.000 0.563 684 S N 0.000 115.638 115.700 -0.103 0.000 2.498 684 S HA 0.000 4.471 4.470 0.001 0.000 0.327 684 S CA 0.000 58.175 58.200 -0.042 0.000 1.107 684 S CB 0.000 63.207 63.200 0.011 0.000 0.593 684 S HN 0.000 nan 8.310 nan 0.000 0.517