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 2x7r_1_B DATA FIRST_RESID 623 DATA SEQUENCE MDDDDKMEWD REINNYTSLI HSLIEESQNQ QEKNEQELLE LDK 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 623 M HA 0.000 nan 4.480 nan 0.000 0.227 623 M C 0.000 176.302 176.300 0.004 0.000 1.140 623 M CA 0.000 55.302 55.300 0.004 0.000 0.988 623 M CB 0.000 32.603 32.600 0.005 0.000 1.302 624 D N -0.075 120.324 120.400 -0.002 0.000 2.338 624 D HA 0.092 4.732 4.640 -0.000 0.000 0.224 624 D C 0.593 176.892 176.300 -0.001 0.000 0.967 624 D CA 0.919 54.914 54.000 -0.007 0.000 0.896 624 D CB 0.098 40.885 40.800 -0.022 0.000 1.028 624 D HN 0.685 nan 8.370 nan 0.000 0.493 625 D N 1.278 121.679 120.400 0.002 0.000 2.190 625 D HA -0.155 4.485 4.640 -0.000 0.000 0.200 625 D C 1.067 177.383 176.300 0.026 0.000 0.992 625 D CA 1.075 55.082 54.000 0.012 0.000 0.854 625 D CB -0.153 40.653 40.800 0.011 0.000 0.936 625 D HN 0.324 nan 8.370 nan 0.000 0.462 626 D N 0.597 121.012 120.400 0.024 0.000 2.097 626 D HA -0.120 4.519 4.640 -0.000 0.000 0.197 626 D C 1.609 177.939 176.300 0.049 0.000 0.984 626 D CA 0.897 54.917 54.000 0.033 0.000 0.826 626 D CB -0.039 40.776 40.800 0.025 0.000 0.973 626 D HN 0.061 nan 8.370 nan 0.000 0.460 627 D N 0.120 120.545 120.400 0.041 0.000 2.117 627 D HA -0.149 4.490 4.640 -0.000 0.000 0.197 627 D C 1.897 178.254 176.300 0.095 0.000 0.987 627 D CA 0.998 55.032 54.000 0.058 0.000 0.829 627 D CB -0.159 40.653 40.800 0.021 0.000 0.961 627 D HN 0.121 nan 8.370 nan 0.000 0.460 628 K N 0.112 120.549 120.400 0.061 0.000 2.211 628 K HA 0.007 4.327 4.320 -0.000 0.000 0.203 628 K C 1.865 178.571 176.600 0.177 0.000 1.050 628 K CA 0.908 57.248 56.287 0.088 0.000 0.945 628 K CB -0.089 32.423 32.500 0.020 0.000 0.732 628 K HN 0.095 nan 8.250 nan 0.000 0.451 629 M N -0.239 119.436 119.600 0.125 0.000 2.394 629 M HA 0.019 4.499 4.480 -0.000 0.000 0.266 629 M C 1.750 178.122 176.300 0.119 0.000 1.098 629 M CA 1.035 56.402 55.300 0.112 0.000 1.149 629 M CB 0.056 32.696 32.600 0.068 0.000 1.369 629 M HN 0.114 nan 8.290 nan 0.000 0.450 630 E N -0.028 120.249 120.200 0.128 0.000 2.150 630 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 630 E C 1.649 178.347 176.600 0.163 0.000 0.985 630 E CA 1.401 57.871 56.400 0.116 0.000 0.814 630 E CB -0.196 29.567 29.700 0.105 0.000 0.752 630 E HN 0.540 nan 8.360 nan 0.000 0.466 631 W N 0.902 122.217 121.300 0.024 0.000 2.453 631 W HA -0.017 4.643 4.660 -0.000 0.000 0.289 631 W C 1.359 177.901 176.519 0.038 0.000 1.215 631 W CA 1.352 58.718 57.345 0.035 0.000 1.297 631 W CB 0.028 29.505 29.460 0.029 0.000 1.113 631 W HN 0.005 nan 8.180 nan 0.000 0.551 632 D N -0.079 120.456 120.400 0.225 0.000 2.117 632 D HA -0.200 4.439 4.640 -0.000 0.000 0.197 632 D C 2.170 178.436 176.300 -0.057 0.000 0.987 632 D CA 1.136 55.164 54.000 0.047 0.000 0.829 632 D CB -0.511 40.373 40.800 0.139 0.000 0.961 632 D HN 0.113 nan 8.370 nan 0.000 0.460 633 R N 0.950 121.441 120.500 -0.015 0.000 2.083 633 R HA -0.136 4.203 4.340 -0.000 0.000 0.237 633 R C 1.845 178.082 176.300 -0.104 0.000 1.137 633 R CA 1.223 57.297 56.100 -0.045 0.000 0.951 633 R CB -0.045 30.244 30.300 -0.017 0.000 0.851 633 R HN 0.373 nan 8.270 nan 0.000 0.434 634 E N 0.002 120.132 120.200 -0.117 0.000 2.112 634 E HA -0.111 4.239 4.350 -0.000 0.000 0.190 634 E C 2.098 178.633 176.600 -0.108 0.000 0.979 634 E CA 0.449 56.765 56.400 -0.140 0.000 0.814 634 E CB -0.025 29.659 29.700 -0.026 0.000 0.762 634 E HN 0.224 nan 8.360 nan 0.000 0.460 635 I N 2.567 122.987 120.570 -0.250 0.000 2.091 635 I HA -0.295 3.874 4.170 -0.000 0.000 0.239 635 I C 1.982 178.031 176.117 -0.114 0.000 1.061 635 I CA 1.368 62.512 61.300 -0.260 0.000 1.317 635 I CB -1.351 36.363 38.000 -0.476 0.000 1.031 635 I HN 0.113 nan 8.210 nan 0.000 0.401 636 N N 1.233 119.864 118.700 -0.115 0.000 2.043 636 N HA -0.189 4.550 4.740 -0.000 0.000 0.193 636 N C 1.591 177.054 175.510 -0.079 0.000 1.037 636 N CA 1.556 54.564 53.050 -0.070 0.000 0.851 636 N CB -0.782 37.670 38.487 -0.059 0.000 1.027 636 N HN 0.513 nan 8.380 nan 0.000 0.422 637 N N -0.364 118.246 118.700 -0.150 0.000 2.061 637 N HA -0.188 4.552 4.740 -0.000 0.000 0.193 637 N C 1.469 176.834 175.510 -0.242 0.000 1.030 637 N CA 1.180 54.090 53.050 -0.234 0.000 0.856 637 N CB -0.214 38.050 38.487 -0.372 0.000 1.023 637 N HN 0.284 nan 8.380 nan 0.000 0.424 638 Y N 1.182 121.433 120.300 -0.082 0.000 2.184 638 Y HA -0.080 4.470 4.550 -0.000 0.000 0.290 638 Y C 2.848 178.696 175.900 -0.087 0.000 1.129 638 Y CA 0.845 58.894 58.100 -0.085 0.000 1.144 638 Y CB -0.905 37.491 38.460 -0.106 0.000 0.995 638 Y HN -0.014 nan 8.280 nan 0.000 0.513 639 T N -0.464 114.130 114.554 0.067 0.000 2.624 639 T HA -0.256 4.094 4.350 -0.000 0.000 0.268 639 T C 2.210 176.948 174.700 0.063 0.000 1.041 639 T CA 2.075 64.190 62.100 0.025 0.000 1.159 639 T CB -0.577 68.321 68.868 0.051 0.000 0.863 639 T HN 0.304 nan 8.240 nan 0.000 0.434 640 S N 1.164 116.903 115.700 0.065 0.000 2.359 640 S HA -0.097 4.372 4.470 -0.000 0.000 0.224 640 S C 1.947 176.578 174.600 0.052 0.000 1.035 640 S CA 1.120 59.363 58.200 0.072 0.000 1.018 640 S CB -0.626 62.585 63.200 0.018 0.000 0.876 640 S HN 0.331 nan 8.310 nan 0.000 0.448 641 L N 2.038 123.271 121.223 0.017 0.000 1.990 641 L HA -0.101 4.239 4.340 -0.000 0.000 0.213 641 L C 1.930 178.808 176.870 0.013 0.000 1.072 641 L CA 1.670 56.520 54.840 0.017 0.000 0.755 641 L CB -0.752 41.323 42.059 0.026 0.000 0.889 641 L HN 0.306 nan 8.230 nan 0.000 0.432 642 I N -0.984 119.574 120.570 -0.020 0.000 2.127 642 I HA -0.347 3.823 4.170 -0.000 0.000 0.241 642 I C 2.537 178.594 176.117 -0.099 0.000 1.075 642 I CA 1.473 62.716 61.300 -0.094 0.000 1.334 642 I CB -0.770 37.108 38.000 -0.203 0.000 1.040 642 I HN 0.384 nan 8.210 nan 0.000 0.405 643 H N 0.095 119.169 119.070 0.007 0.000 2.387 643 H HA -0.117 4.439 4.556 -0.000 0.000 0.299 643 H C 2.611 177.940 175.328 0.001 0.000 1.099 643 H CA 1.621 57.670 56.048 0.002 0.000 1.315 643 H CB -0.244 29.518 29.762 -0.001 0.000 1.380 643 H HN 0.280 nan 8.280 nan 0.000 0.513 644 S N 0.295 116.062 115.700 0.112 0.000 2.383 644 S HA -0.033 4.437 4.470 -0.000 0.000 0.227 644 S C 2.462 177.083 174.600 0.036 0.000 1.026 644 S CA 0.374 58.609 58.200 0.059 0.000 0.981 644 S CB -0.071 63.153 63.200 0.039 0.000 0.818 644 S HN 0.248 nan 8.310 nan 0.000 0.472 645 L N 0.919 122.156 121.223 0.023 0.000 2.046 645 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 645 L C 2.174 179.052 176.870 0.013 0.000 1.077 645 L CA 1.119 55.965 54.840 0.011 0.000 0.747 645 L CB -0.636 41.423 42.059 0.001 0.000 0.896 645 L HN 0.305 nan 8.230 nan 0.000 0.432 646 I N -0.004 120.576 120.570 0.018 0.000 2.127 646 I HA -0.338 3.832 4.170 -0.000 0.000 0.241 646 I C 2.692 178.830 176.117 0.035 0.000 1.075 646 I CA 1.615 62.931 61.300 0.027 0.000 1.334 646 I CB -0.394 37.634 38.000 0.047 0.000 1.040 646 I HN 0.381 nan 8.210 nan 0.000 0.405 647 E N 1.279 121.507 120.200 0.047 0.000 2.065 647 E HA -0.337 4.012 4.350 -0.000 0.000 0.201 647 E C 2.132 178.745 176.600 0.022 0.000 1.016 647 E CA 1.938 58.359 56.400 0.034 0.000 0.818 647 E CB -0.187 29.535 29.700 0.036 0.000 0.749 647 E HN 0.479 nan 8.360 nan 0.000 0.453 648 E N -0.342 119.870 120.200 0.019 0.000 2.153 648 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 648 E C 2.083 178.689 176.600 0.010 0.000 0.988 648 E CA 1.199 57.607 56.400 0.013 0.000 0.811 648 E CB 0.065 29.772 29.700 0.011 0.000 0.746 648 E HN 0.200 nan 8.360 nan 0.000 0.466 649 S N 0.632 116.339 115.700 0.011 0.000 2.368 649 S HA -0.146 4.324 4.470 -0.000 0.000 0.224 649 S C 1.876 176.481 174.600 0.009 0.000 1.029 649 S CA 0.890 59.095 58.200 0.008 0.000 0.988 649 S CB -0.135 63.069 63.200 0.007 0.000 0.838 649 S HN 0.321 nan 8.310 nan 0.000 0.462 650 Q N 1.096 120.904 119.800 0.012 0.000 2.084 650 Q HA -0.090 4.250 4.340 -0.000 0.000 0.202 650 Q C 1.805 177.810 176.000 0.009 0.000 0.978 650 Q CA 1.126 56.936 55.803 0.011 0.000 0.844 650 Q CB -0.276 28.471 28.738 0.015 0.000 0.898 650 Q HN 0.419 nan 8.270 nan 0.000 0.426 651 N N 0.563 119.268 118.700 0.009 0.000 2.120 651 N HA -0.182 4.557 4.740 -0.000 0.000 0.188 651 N C 1.704 177.217 175.510 0.005 0.000 1.024 651 N CA 1.154 54.208 53.050 0.006 0.000 0.852 651 N CB -0.238 38.252 38.487 0.006 0.000 1.003 651 N HN 0.152 nan 8.380 nan 0.000 0.424 652 Q N 0.862 120.665 119.800 0.005 0.000 2.119 652 Q HA -0.086 4.254 4.340 -0.000 0.000 0.201 652 Q C 1.922 177.924 176.000 0.003 0.000 0.972 652 Q CA 1.288 57.094 55.803 0.004 0.000 0.847 652 Q CB -0.282 28.458 28.738 0.004 0.000 0.903 652 Q HN 0.292 nan 8.270 nan 0.000 0.433 653 Q N 0.475 120.277 119.800 0.004 0.000 2.050 653 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 653 Q C 1.699 177.701 176.000 0.003 0.000 0.980 653 Q CA 2.085 57.890 55.803 0.004 0.000 0.840 653 Q CB -0.119 28.621 28.738 0.004 0.000 0.898 653 Q HN 0.519 nan 8.270 nan 0.000 0.424 654 E N 0.050 120.253 120.200 0.004 0.000 2.049 654 E HA -0.252 4.098 4.350 -0.000 0.000 0.198 654 E C 2.042 178.643 176.600 0.002 0.000 1.007 654 E CA 1.440 57.842 56.400 0.003 0.000 0.809 654 E CB -0.142 29.560 29.700 0.003 0.000 0.749 654 E HN 0.268 nan 8.360 nan 0.000 0.450 655 K N 0.388 120.789 120.400 0.002 0.000 2.057 655 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 655 K C 1.954 178.555 176.600 0.002 0.000 1.049 655 K CA 1.239 57.527 56.287 0.002 0.000 0.931 655 K CB 0.063 32.564 32.500 0.002 0.000 0.714 655 K HN 0.011 nan 8.250 nan 0.000 0.440 656 N N 1.068 119.769 118.700 0.002 0.000 2.084 656 N HA -0.168 4.572 4.740 -0.000 0.000 0.190 656 N C 1.429 176.940 175.510 0.001 0.000 1.030 656 N CA 1.381 54.432 53.050 0.001 0.000 0.849 656 N CB -0.197 38.291 38.487 0.001 0.000 1.012 656 N HN 0.294 nan 8.380 nan 0.000 0.423 657 E N 0.561 120.762 120.200 0.002 0.000 2.204 657 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 657 E C 1.934 178.535 176.600 0.001 0.000 0.990 657 E CA 0.620 57.021 56.400 0.001 0.000 0.821 657 E CB -0.046 29.655 29.700 0.002 0.000 0.750 657 E HN 0.508 nan 8.360 nan 0.000 0.477 658 Q N 1.124 120.925 119.800 0.001 0.000 2.119 658 Q HA -0.212 4.128 4.340 -0.000 0.000 0.201 658 Q C 1.343 177.343 176.000 0.001 0.000 0.972 658 Q CA 1.527 57.331 55.803 0.001 0.000 0.847 658 Q CB 0.096 28.835 28.738 0.001 0.000 0.903 658 Q HN 0.245 nan 8.270 nan 0.000 0.433 659 E N 0.254 120.454 120.200 0.001 0.000 2.385 659 E HA -0.049 4.301 4.350 -0.000 0.000 0.194 659 E C 1.778 178.379 176.600 0.001 0.000 1.013 659 E CA 0.348 56.748 56.400 0.001 0.000 0.866 659 E CB 0.136 29.836 29.700 0.001 0.000 0.832 659 E HN 0.311 nan 8.360 nan 0.000 0.500 660 L N 0.588 121.812 121.223 0.001 0.000 2.109 660 L HA -0.055 4.285 4.340 -0.000 0.000 0.207 660 L C 1.944 178.815 176.870 0.001 0.000 1.086 660 L CA 1.135 55.975 54.840 0.001 0.000 0.760 660 L CB -0.080 41.980 42.059 0.001 0.000 0.910 660 L HN 0.151 nan 8.230 nan 0.000 0.437 661 L N -0.294 120.929 121.223 0.001 0.000 2.131 661 L HA -0.104 4.236 4.340 -0.000 0.000 0.206 661 L C 2.423 179.293 176.870 0.001 0.000 1.087 661 L CA 1.964 56.804 54.840 0.001 0.000 0.767 661 L CB -0.698 41.361 42.059 0.001 0.000 0.917 661 L HN 0.533 nan 8.230 nan 0.000 0.441 662 E N -0.760 119.440 120.200 0.001 0.000 2.106 662 E HA -0.254 4.096 4.350 -0.000 0.000 0.192 662 E C 2.153 178.753 176.600 0.000 0.000 0.984 662 E CA 1.279 57.679 56.400 0.000 0.000 0.806 662 E CB -0.207 29.493 29.700 0.000 0.000 0.750 662 E HN 0.425 nan 8.360 nan 0.000 0.458 663 L N 1.736 122.959 121.223 0.000 0.000 1.970 663 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 663 L C 1.930 178.800 176.870 0.000 0.000 1.071 663 L CA 2.618 57.458 54.840 0.000 0.000 0.751 663 L CB -0.918 41.141 42.059 0.000 0.000 0.889 663 L HN 0.215 nan 8.230 nan 0.000 0.432 664 D N -0.063 120.337 120.400 0.000 0.000 2.242 664 D HA -0.269 4.371 4.640 -0.000 0.000 0.190 664 D C 0.823 177.124 176.300 0.000 0.000 1.012 664 D CA 2.344 56.344 54.000 0.000 0.000 0.875 664 D CB 0.033 40.833 40.800 0.000 0.000 0.922 664 D HN 0.585 nan 8.370 nan 0.000 0.448 665 K N 0.000 120.400 120.400 0.000 0.000 2.780 665 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 665 K CA 0.000 56.287 56.287 0.000 0.000 0.838 665 K CB 0.000 32.500 32.500 0.000 0.000 1.064 665 K HN 0.000 nan 8.250 nan 0.000 0.543