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 3h8d_1_G DATA FIRST_RESID 674 DATA SEQUENCE SGTSSAFSSY FNNKVGIPQE HVDHDDFDAN QLLNKINE 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 674 S HA 0.000 nan 4.470 nan 0.000 0.327 674 S C 0.000 174.594 174.600 -0.009 0.000 1.055 674 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 674 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 675 G N 1.538 110.326 108.800 -0.020 0.000 2.698 675 G HA2 0.094 4.054 3.960 -0.000 0.000 0.225 675 G HA3 0.094 4.054 3.960 -0.000 0.000 0.225 675 G C -0.080 174.800 174.900 -0.033 0.000 1.345 675 G CA 0.234 45.320 45.100 -0.024 0.000 0.871 675 G HN 2.032 nan 8.290 nan 0.000 0.540 676 T N -1.269 113.269 114.554 -0.028 0.000 2.828 676 T HA 0.641 4.991 4.350 -0.000 0.000 0.290 676 T C 1.217 175.945 174.700 0.046 0.000 1.019 676 T CA 0.621 62.707 62.100 -0.024 0.000 1.031 676 T CB 1.160 70.034 68.868 0.009 0.000 1.001 676 T HN 2.198 nan 8.240 nan 0.000 0.531 677 S N 0.672 116.414 115.700 0.071 0.000 2.600 677 S HA 0.193 4.663 4.470 -0.000 0.000 0.265 677 S C 1.654 176.337 174.600 0.139 0.000 1.325 677 S CA -0.281 57.974 58.200 0.092 0.000 1.002 677 S CB 0.759 64.010 63.200 0.086 0.000 0.921 677 S HN 1.065 nan 8.310 nan 0.000 0.554 678 S N 1.143 116.904 115.700 0.102 0.000 2.423 678 S HA -0.052 4.417 4.470 -0.000 0.000 0.231 678 S C 1.924 176.596 174.600 0.119 0.000 1.014 678 S CA 0.589 58.848 58.200 0.098 0.000 0.965 678 S CB -1.113 62.126 63.200 0.065 0.000 0.785 678 S HN 1.072 nan 8.310 nan 0.000 0.495 679 A N 1.057 123.955 122.820 0.129 0.000 1.902 679 A HA 0.092 4.412 4.320 -0.000 0.000 0.217 679 A C 1.960 179.673 177.584 0.215 0.000 1.181 679 A CA 1.351 53.472 52.037 0.140 0.000 0.623 679 A CB -1.043 18.024 19.000 0.113 0.000 0.818 679 A HN 0.603 nan 8.150 nan 0.000 0.443 680 F N 0.924 120.951 119.950 0.129 0.000 2.163 680 F HA -0.093 4.434 4.527 -0.000 0.000 0.297 680 F C 2.619 178.577 175.800 0.263 0.000 1.094 680 F CA 1.671 59.804 58.000 0.222 0.000 1.290 680 F CB -0.274 38.812 39.000 0.143 0.000 1.017 680 F HN 0.193 nan 8.300 nan 0.000 0.483 681 S N -0.537 115.341 115.700 0.296 0.000 2.359 681 S HA -0.285 4.185 4.470 -0.000 0.000 0.223 681 S C 2.255 176.910 174.600 0.091 0.000 1.039 681 S CA 1.676 59.980 58.200 0.174 0.000 1.042 681 S CB -0.847 62.435 63.200 0.137 0.000 0.915 681 S HN 0.506 nan 8.310 nan 0.000 0.439 682 S N -0.153 115.599 115.700 0.085 0.000 2.355 682 S HA -0.140 4.330 4.470 -0.000 0.000 0.222 682 S C 1.742 176.346 174.600 0.005 0.000 1.031 682 S CA 1.374 59.601 58.200 0.045 0.000 0.993 682 S CB -0.588 62.647 63.200 0.058 0.000 0.859 682 S HN 0.627 nan 8.310 nan 0.000 0.453 683 Y N 1.080 121.329 120.300 -0.084 0.000 2.081 683 Y HA -0.202 4.348 4.550 -0.001 0.000 0.280 683 Y C 1.904 177.675 175.900 -0.214 0.000 1.163 683 Y CA 2.160 60.166 58.100 -0.157 0.000 1.135 683 Y CB -1.041 37.294 38.460 -0.208 0.000 0.970 683 Y HN 0.369 nan 8.280 nan 0.000 0.498 684 F N 1.448 120.922 119.950 -0.794 0.000 2.102 684 F HA -0.225 4.302 4.527 0.000 0.000 0.298 684 F C 2.271 177.785 175.800 -0.476 0.000 1.105 684 F CA 2.265 59.771 58.000 -0.823 0.000 1.239 684 F CB -0.592 38.068 39.000 -0.567 0.000 0.991 684 F HN 0.142 nan 8.300 nan 0.000 0.474 685 N N 0.210 118.848 118.700 -0.104 0.000 2.244 685 N HA -0.199 4.541 4.740 -0.000 0.000 0.183 685 N C 1.442 176.844 175.510 -0.180 0.000 1.016 685 N CA 1.215 54.211 53.050 -0.091 0.000 0.866 685 N CB -0.525 37.963 38.487 0.002 0.000 0.980 685 N HN 0.330 nan 8.380 nan 0.000 0.430 686 N N 1.202 119.774 118.700 -0.213 0.000 2.171 686 N HA -0.060 4.680 4.740 -0.000 0.000 0.184 686 N C 1.226 176.581 175.510 -0.257 0.000 1.021 686 N CA 1.202 54.139 53.050 -0.188 0.000 0.854 686 N CB 0.211 38.624 38.487 -0.123 0.000 0.994 686 N HN 0.063 nan 8.380 nan 0.000 0.426 687 K N -0.785 119.353 120.400 -0.436 0.000 2.348 687 K HA 0.220 4.540 4.320 -0.000 0.000 0.194 687 K C 1.226 177.549 176.600 -0.462 0.000 1.052 687 K CA 0.284 56.323 56.287 -0.413 0.000 1.004 687 K CB 0.871 33.116 32.500 -0.424 0.000 0.873 687 K HN 0.098 nan 8.250 nan 0.000 0.523 688 V N -0.577 118.940 119.914 -0.662 0.000 3.240 688 V HA 0.391 4.510 4.120 -0.000 0.000 0.218 688 V C 1.066 176.861 176.094 -0.499 0.000 1.190 688 V CA 0.745 62.618 62.300 -0.712 0.000 1.280 688 V CB 0.399 31.410 31.823 -1.354 0.000 1.244 688 V HN 0.402 nan 8.190 nan 0.000 0.512 689 G N -0.012 108.484 108.800 -0.506 0.000 2.367 689 G HA2 0.278 4.238 3.960 -0.000 0.000 0.272 689 G HA3 0.278 4.238 3.960 -0.000 0.000 0.272 689 G C -1.897 173.008 174.900 0.010 0.000 1.271 689 G CA -0.668 44.319 45.100 -0.187 0.000 0.893 689 G HN 0.055 nan 8.290 nan 0.000 0.485 690 I N 3.018 123.635 120.570 0.079 0.000 2.301 690 I HA 0.316 4.486 4.170 -0.000 0.000 0.292 690 I C -1.720 174.521 176.117 0.208 0.000 1.046 690 I CA -2.165 59.217 61.300 0.138 0.000 1.282 690 I CB 0.262 38.302 38.000 0.066 0.000 1.409 690 I HN 0.228 nan 8.210 nan 0.000 0.484 691 P HA 0.166 nan 4.420 nan 0.000 0.268 691 P C -0.648 176.683 177.300 0.051 0.000 1.205 691 P CA -0.223 62.940 63.100 0.106 0.000 0.771 691 P CB 1.111 32.738 31.700 -0.121 0.000 0.858 692 Q N 0.698 120.523 119.800 0.043 0.000 2.387 692 Q HA 0.276 4.616 4.340 -0.000 0.000 0.273 692 Q C -0.183 175.829 176.000 0.021 0.000 1.089 692 Q CA -0.834 54.988 55.803 0.031 0.000 0.824 692 Q CB 2.220 30.983 28.738 0.042 0.000 1.367 692 Q HN 0.530 nan 8.270 nan 0.000 0.443 693 E N 1.382 121.587 120.200 0.009 0.000 2.414 693 E HA -0.048 4.302 4.350 -0.000 0.000 0.263 693 E C -0.833 175.784 176.600 0.027 0.000 1.000 693 E CA 0.019 56.422 56.400 0.005 0.000 0.914 693 E CB 0.497 30.181 29.700 -0.027 0.000 0.948 693 E HN 0.445 nan 8.360 nan 0.000 0.444 694 H N 2.895 121.938 119.070 -0.045 0.000 2.580 694 H HA 0.305 4.861 4.556 0.000 0.000 0.322 694 H C -1.149 174.130 175.328 -0.081 0.000 1.082 694 H CA -0.505 55.512 56.048 -0.053 0.000 1.383 694 H CB 0.794 30.532 29.762 -0.040 0.000 1.450 694 H HN 0.139 nan 8.280 nan 0.000 0.505 695 V N 5.666 125.143 119.914 -0.728 0.000 2.435 695 V HA 0.176 4.296 4.120 -0.000 0.000 0.290 695 V C -0.201 175.389 176.094 -0.839 0.000 1.030 695 V CA -0.698 61.214 62.300 -0.647 0.000 0.881 695 V CB 1.441 32.937 31.823 -0.545 0.000 0.983 695 V HN 0.844 nan 8.190 nan 0.000 0.445 696 D N 2.472 122.569 120.400 -0.505 0.000 2.462 696 D HA 0.278 4.918 4.640 -0.000 0.000 0.245 696 D C 0.855 177.055 176.300 -0.167 0.000 1.122 696 D CA -0.386 53.442 54.000 -0.287 0.000 0.864 696 D CB 0.929 41.696 40.800 -0.055 0.000 1.098 696 D HN 0.577 nan 8.370 nan 0.000 0.541 697 H N 2.091 121.153 119.070 -0.014 0.000 2.457 697 H HA -0.060 4.496 4.556 -0.000 0.000 0.294 697 H C 0.630 176.020 175.328 0.103 0.000 1.064 697 H CA 0.847 56.922 56.048 0.044 0.000 1.330 697 H CB 0.607 30.373 29.762 0.007 0.000 1.395 697 H HN 0.517 nan 8.280 nan 0.000 0.541 698 D N 0.561 121.062 120.400 0.169 0.000 2.162 698 D HA -0.089 4.551 4.640 -0.000 0.000 0.203 698 D C 1.536 177.894 176.300 0.097 0.000 0.967 698 D CA 0.522 54.594 54.000 0.120 0.000 0.840 698 D CB 0.021 40.873 40.800 0.087 0.000 0.972 698 D HN 0.294 nan 8.370 nan 0.000 0.482 699 D N 0.322 120.777 120.400 0.092 0.000 2.097 699 D HA -0.144 4.495 4.640 -0.000 0.000 0.195 699 D C 1.793 178.147 176.300 0.090 0.000 0.989 699 D CA 0.551 54.596 54.000 0.076 0.000 0.827 699 D CB -0.512 40.332 40.800 0.073 0.000 0.966 699 D HN 0.175 nan 8.370 nan 0.000 0.456 700 F N 1.590 121.542 119.950 0.003 0.000 2.113 700 F HA -0.159 4.368 4.527 -0.000 0.000 0.297 700 F C 1.781 177.594 175.800 0.022 0.000 1.103 700 F CA 1.344 59.349 58.000 0.009 0.000 1.248 700 F CB 0.071 39.076 39.000 0.009 0.000 0.999 700 F HN -0.197 nan 8.300 nan 0.000 0.475 701 D N 0.418 120.936 120.400 0.197 0.000 2.144 701 D HA -0.101 4.539 4.640 -0.000 0.000 0.200 701 D C 2.339 178.630 176.300 -0.015 0.000 0.978 701 D CA 1.309 55.365 54.000 0.093 0.000 0.833 701 D CB -0.664 40.225 40.800 0.149 0.000 0.961 701 D HN 0.382 nan 8.370 nan 0.000 0.470 702 A N 1.102 123.920 122.820 -0.003 0.000 1.930 702 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 702 A C 2.003 179.547 177.584 -0.067 0.000 1.175 702 A CA 1.129 53.152 52.037 -0.022 0.000 0.627 702 A CB -0.402 18.597 19.000 -0.002 0.000 0.815 702 A HN 0.125 nan 8.150 nan 0.000 0.443 703 N N -0.403 118.230 118.700 -0.112 0.000 2.244 703 N HA -0.121 4.619 4.740 -0.000 0.000 0.183 703 N C 1.802 177.185 175.510 -0.211 0.000 1.016 703 N CA 1.054 54.010 53.050 -0.158 0.000 0.866 703 N CB -0.203 38.175 38.487 -0.182 0.000 0.980 703 N HN 0.476 nan 8.380 nan 0.000 0.430 704 Q N 0.870 120.497 119.800 -0.288 0.000 2.046 704 Q HA -0.078 4.262 4.340 -0.000 0.000 0.200 704 Q C 2.223 178.151 176.000 -0.120 0.000 0.975 704 Q CA 0.615 56.272 55.803 -0.243 0.000 0.836 704 Q CB -0.648 27.937 28.738 -0.254 0.000 0.896 704 Q HN 0.281 nan 8.270 nan 0.000 0.428 705 L N 0.720 121.893 121.223 -0.084 0.000 2.012 705 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 705 L C 2.194 179.035 176.870 -0.048 0.000 1.073 705 L CA 1.543 56.354 54.840 -0.048 0.000 0.748 705 L CB -0.753 41.289 42.059 -0.029 0.000 0.891 705 L HN 0.152 nan 8.230 nan 0.000 0.431 706 L N -0.328 120.861 121.223 -0.056 0.000 2.079 706 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 706 L C 2.321 179.161 176.870 -0.050 0.000 1.081 706 L CA 1.160 55.972 54.840 -0.048 0.000 0.752 706 L CB -0.740 41.290 42.059 -0.048 0.000 0.896 706 L HN 0.408 nan 8.230 nan 0.000 0.433 707 N N 0.376 119.036 118.700 -0.067 0.000 2.061 707 N HA -0.206 4.534 4.740 -0.000 0.000 0.193 707 N C 1.734 177.219 175.510 -0.042 0.000 1.030 707 N CA 1.420 54.435 53.050 -0.059 0.000 0.856 707 N CB -0.199 38.241 38.487 -0.078 0.000 1.023 707 N HN 0.349 nan 8.380 nan 0.000 0.424 708 K N 0.478 120.854 120.400 -0.040 0.000 2.025 708 K HA 0.066 4.386 4.320 -0.000 0.000 0.207 708 K C 2.136 178.723 176.600 -0.022 0.000 1.049 708 K CA 0.725 56.996 56.287 -0.027 0.000 0.933 708 K CB -0.130 32.356 32.500 -0.023 0.000 0.714 708 K HN 0.129 nan 8.250 nan 0.000 0.438 709 I N 1.692 122.248 120.570 -0.023 0.000 2.208 709 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 709 I C 1.252 177.358 176.117 -0.018 0.000 1.097 709 I CA 1.089 62.378 61.300 -0.019 0.000 1.363 709 I CB -0.218 37.771 38.000 -0.019 0.000 1.051 709 I HN 0.190 nan 8.210 nan 0.000 0.413 710 N N 0.530 119.217 118.700 -0.021 0.000 2.398 710 N HA 0.026 4.766 4.740 -0.000 0.000 0.188 710 N C 0.561 176.060 175.510 -0.017 0.000 1.122 710 N CA 0.153 53.192 53.050 -0.019 0.000 0.866 710 N CB -0.111 38.362 38.487 -0.022 0.000 0.970 710 N HN 0.406 nan 8.380 nan 0.000 0.462 711 E N 0.000 120.190 120.200 -0.017 0.000 0.000 711 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 711 E CA 0.000 56.391 56.400 -0.015 0.000 0.000 711 E CB 0.000 29.692 29.700 -0.014 0.000 0.000 711 E HN 0.000 nan 8.360 nan 0.000 0.000