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 3pnw_1_F DATA FIRST_RESID 556 DATA SEQUENCE WKPGDECFAL YWEDNKFYRA EVEALHSSGM TAVVKFIDYG NYEEVLLSNI DATA SEQUENCE KPI 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 556 W HA 0.000 nan 4.660 nan 0.000 0.303 556 W C 0.000 176.523 176.519 0.006 0.000 1.175 556 W CA 0.000 57.348 57.345 0.005 0.000 1.226 556 W CB 0.000 29.468 29.460 0.014 0.000 1.126 557 K N 1.252 121.822 120.400 0.284 0.000 2.482 557 K HA 0.783 5.104 4.320 0.000 0.000 0.257 557 K C -3.010 173.676 176.600 0.142 0.000 0.969 557 K CA -2.193 54.191 56.287 0.162 0.000 0.842 557 K CB 2.342 34.897 32.500 0.092 0.000 1.359 557 K HN -0.106 nan 8.250 nan 0.000 0.441 558 P HA 0.044 nan 4.420 nan 0.000 0.267 558 P C 0.506 177.841 177.300 0.058 0.000 1.205 558 P CA 1.169 64.308 63.100 0.065 0.000 0.765 558 P CB 0.693 32.423 31.700 0.049 0.000 0.828 559 G N 2.449 111.278 108.800 0.048 0.000 2.284 559 G HA2 -0.188 3.772 3.960 0.000 0.000 0.216 559 G HA3 -0.188 3.772 3.960 0.000 0.000 0.216 559 G C -0.108 174.819 174.900 0.044 0.000 1.009 559 G CA -0.424 44.698 45.100 0.037 0.000 0.625 559 G HN 0.500 nan 8.290 nan 0.000 0.501 560 D N 2.668 123.120 120.400 0.088 0.000 2.487 560 D HA 0.352 4.992 4.640 0.000 0.000 0.243 560 D C 0.829 177.187 176.300 0.097 0.000 1.154 560 D CA 0.521 54.602 54.000 0.135 0.000 0.876 560 D CB 0.537 41.527 40.800 0.317 0.000 1.161 560 D HN 0.476 nan 8.370 nan 0.000 0.478 561 E N 0.917 121.151 120.200 0.057 0.000 2.366 561 E HA 0.368 4.718 4.350 0.000 0.000 0.266 561 E C 0.029 176.639 176.600 0.017 0.000 1.051 561 E CA -0.285 56.110 56.400 -0.008 0.000 0.884 561 E CB 1.161 30.830 29.700 -0.052 0.000 1.006 561 E HN 0.627 nan 8.360 nan 0.000 0.417 562 C N 0.088 119.330 119.300 -0.096 0.000 3.320 562 C HA 0.628 5.089 4.460 0.000 0.000 0.335 562 C C -1.212 173.665 174.990 -0.187 0.000 1.430 562 C CA -1.154 57.792 59.018 -0.119 0.000 1.271 562 C CB 0.205 27.838 27.740 -0.179 0.000 1.609 562 C HN 0.527 nan 8.230 nan 0.000 0.457 563 F N 1.527 121.528 119.950 0.086 0.000 2.399 563 F HA 0.752 5.279 4.527 0.000 0.000 0.334 563 F C 0.772 176.718 175.800 0.244 0.000 1.097 563 F CA -0.060 58.037 58.000 0.162 0.000 1.076 563 F CB 1.575 40.638 39.000 0.104 0.000 1.162 563 F HN 1.101 nan 8.300 nan 0.000 0.495 564 A N 2.832 126.018 122.820 0.611 0.000 2.422 564 A HA 0.655 4.976 4.320 0.000 0.000 0.302 564 A C -1.694 176.244 177.584 0.589 0.000 1.041 564 A CA -0.745 51.579 52.037 0.478 0.000 0.708 564 A CB 1.267 20.269 19.000 0.003 0.000 1.257 564 A HN 0.615 nan 8.150 nan 0.000 0.414 565 L N 2.697 124.053 121.223 0.222 0.000 2.433 565 L HA 0.275 4.615 4.340 0.000 0.000 0.275 565 L C -0.553 176.444 176.870 0.213 0.000 1.128 565 L CA 0.067 54.774 54.840 -0.222 0.000 0.875 565 L CB -0.265 41.506 42.059 -0.480 0.000 1.171 565 L HN 0.628 nan 8.230 nan 0.000 0.463 566 Y N 6.182 126.487 120.300 0.008 0.000 2.335 566 Y HA 0.086 4.636 4.550 0.000 0.000 0.331 566 Y C 0.930 176.731 175.900 -0.164 0.000 1.094 566 Y CA -0.950 57.050 58.100 -0.168 0.000 1.253 566 Y CB 0.691 38.821 38.460 -0.549 0.000 1.203 566 Y HN 0.767 nan 8.280 nan 0.000 0.508 567 W N 4.451 125.527 121.300 -0.373 0.000 2.374 567 W HA -0.162 4.498 4.660 0.000 0.000 0.288 567 W C 1.118 177.347 176.519 -0.484 0.000 1.218 567 W CA 1.507 58.638 57.345 -0.356 0.000 1.245 567 W CB -0.533 28.778 29.460 -0.249 0.000 1.126 567 W HN 0.743 nan 8.180 nan 0.000 0.545 568 E N 1.936 120.945 120.200 -1.986 0.000 2.033 568 E HA -0.226 4.124 4.350 0.000 0.000 0.189 568 E C 1.583 177.710 176.600 -0.787 0.000 0.979 568 E CA 2.023 57.344 56.400 -1.798 0.000 0.802 568 E CB -0.176 28.078 29.700 -2.411 0.000 0.763 568 E HN 0.241 nan 8.360 nan 0.000 0.449 569 D N -1.178 118.841 120.400 -0.634 0.000 2.369 569 D HA 0.000 4.640 4.640 0.000 0.000 0.211 569 D C -0.014 176.187 176.300 -0.164 0.000 1.077 569 D CA -0.064 53.778 54.000 -0.263 0.000 0.842 569 D CB 0.022 40.758 40.800 -0.106 0.000 0.947 569 D HN 0.076 nan 8.370 nan 0.000 0.509 570 N N 0.082 118.658 118.700 -0.206 0.000 2.758 570 N HA -0.174 4.566 4.740 0.000 0.000 0.248 570 N C -1.149 174.278 175.510 -0.138 0.000 1.076 570 N CA 0.582 53.542 53.050 -0.149 0.000 0.696 570 N CB -0.853 37.568 38.487 -0.109 0.000 0.979 570 N HN 0.446 nan 8.380 nan 0.000 0.550 571 K N -0.558 119.791 120.400 -0.085 0.000 2.400 571 K HA 0.462 4.782 4.320 0.000 0.000 0.246 571 K C -0.586 175.943 176.600 -0.119 0.000 0.995 571 K CA -0.661 55.569 56.287 -0.095 0.000 0.840 571 K CB 0.953 33.435 32.500 -0.030 0.000 1.293 571 K HN -0.063 nan 8.250 nan 0.000 0.445 572 F N 1.529 121.448 119.950 -0.053 0.000 2.411 572 F HA 0.342 4.869 4.527 0.000 0.000 0.350 572 F C -0.415 175.292 175.800 -0.154 0.000 1.114 572 F CA -0.055 57.952 58.000 0.012 0.000 1.135 572 F CB 0.577 39.530 39.000 -0.077 0.000 1.120 572 F HN 0.296 nan 8.300 nan 0.000 0.495 573 Y N 0.456 121.024 120.300 0.446 0.000 2.512 573 Y HA 0.622 5.172 4.550 0.000 0.000 0.348 573 Y C 0.464 176.700 175.900 0.560 0.000 0.990 573 Y CA -1.463 56.884 58.100 0.412 0.000 1.033 573 Y CB 1.108 39.755 38.460 0.311 0.000 1.259 573 Y HN 0.518 nan 8.280 nan 0.000 0.461 574 R N 1.297 122.171 120.500 0.623 0.000 2.480 574 R HA 0.572 4.912 4.340 0.000 0.000 0.303 574 R C -0.425 176.014 176.300 0.232 0.000 0.985 574 R CA 0.526 56.872 56.100 0.411 0.000 1.051 574 R CB -1.075 29.391 30.300 0.277 0.000 0.935 574 R HN 0.932 nan 8.270 nan 0.000 0.410 575 A N 1.372 124.202 122.820 0.017 0.000 2.485 575 A HA 0.759 5.079 4.320 0.000 0.000 0.292 575 A C -0.636 176.834 177.584 -0.190 0.000 1.147 575 A CA -0.620 51.269 52.037 -0.245 0.000 0.750 575 A CB 1.502 20.098 19.000 -0.675 0.000 1.331 575 A HN 0.854 nan 8.150 nan 0.000 0.419 576 E N 0.562 120.632 120.200 -0.216 0.000 2.187 576 E HA 0.513 4.863 4.350 0.000 0.000 0.268 576 E C -1.386 175.126 176.600 -0.147 0.000 0.896 576 E CA -0.607 55.710 56.400 -0.137 0.000 0.766 576 E CB 1.681 31.326 29.700 -0.092 0.000 1.142 576 E HN 0.402 nan 8.360 nan 0.000 0.408 577 V N 4.819 124.669 119.914 -0.107 0.000 2.450 577 V HA -0.041 4.080 4.120 0.000 0.000 0.281 577 V C 1.098 177.179 176.094 -0.021 0.000 1.019 577 V CA 0.492 62.735 62.300 -0.095 0.000 1.062 577 V CB 0.763 32.547 31.823 -0.064 0.000 0.979 577 V HN 0.807 nan 8.190 nan 0.000 0.477 578 E N 4.468 124.664 120.200 -0.005 0.000 2.099 578 E HA 0.381 4.731 4.350 0.000 0.000 0.191 578 E C 0.528 177.160 176.600 0.053 0.000 0.962 578 E CA 1.033 57.468 56.400 0.058 0.000 0.826 578 E CB 0.503 30.290 29.700 0.145 0.000 0.788 578 E HN 0.841 nan 8.360 nan 0.000 0.461 579 A N -0.311 122.533 122.820 0.040 0.000 2.604 579 A HA 0.612 4.932 4.320 0.000 0.000 0.295 579 A C -1.788 175.819 177.584 0.039 0.000 1.067 579 A CA -0.737 51.322 52.037 0.036 0.000 0.683 579 A CB 0.894 19.912 19.000 0.028 0.000 1.281 579 A HN 0.105 nan 8.150 nan 0.000 0.407 580 L N 2.314 123.566 121.223 0.049 0.000 2.346 580 L HA 0.447 4.787 4.340 0.000 0.000 0.276 580 L C 0.213 177.135 176.870 0.087 0.000 1.006 580 L CA -0.731 54.154 54.840 0.075 0.000 0.817 580 L CB 1.696 43.810 42.059 0.092 0.000 1.272 580 L HN 0.864 nan 8.230 nan 0.000 0.421 581 H N 1.261 120.345 119.070 0.024 0.000 2.629 581 H HA 0.055 4.611 4.556 0.000 0.000 0.357 581 H C 0.944 176.288 175.328 0.027 0.000 1.121 581 H CA 0.476 56.537 56.048 0.022 0.000 1.406 581 H CB 1.760 31.533 29.762 0.019 0.000 1.456 581 H HN 0.773 nan 8.280 nan 0.000 0.579 582 S N 1.768 117.494 115.700 0.044 0.000 2.507 582 S HA -0.151 4.319 4.470 0.000 0.000 0.235 582 S C 2.085 176.825 174.600 0.234 0.000 0.988 582 S CA 0.996 59.259 58.200 0.105 0.000 0.944 582 S CB -0.057 63.134 63.200 -0.015 0.000 0.762 582 S HN 0.512 nan 8.310 nan 0.000 0.526 583 S N 0.692 116.685 115.700 0.488 0.000 2.414 583 S HA 0.308 4.778 4.470 0.000 0.000 0.227 583 S C 1.687 176.347 174.600 0.100 0.000 1.022 583 S CA 1.206 59.518 58.200 0.188 0.000 0.958 583 S CB -0.792 62.387 63.200 -0.035 0.000 0.797 583 S HN 1.334 nan 8.310 nan 0.000 0.493 584 G N 0.363 109.238 108.800 0.124 0.000 2.195 584 G HA2 -0.221 3.739 3.960 0.000 0.000 0.246 584 G HA3 -0.221 3.739 3.960 0.000 0.000 0.246 584 G C 0.862 175.798 174.900 0.059 0.000 0.984 584 G CA 0.589 45.746 45.100 0.094 0.000 0.633 584 G HN 0.404 nan 8.290 nan 0.000 0.525 585 M N 1.169 120.767 119.600 -0.004 0.000 2.236 585 M HA 0.149 4.629 4.480 0.000 0.000 0.266 585 M C 1.517 177.810 176.300 -0.013 0.000 1.070 585 M CA 2.069 57.356 55.300 -0.023 0.000 1.137 585 M CB -1.208 31.343 32.600 -0.082 0.000 1.378 585 M HN 0.666 nan 8.290 nan 0.000 0.426 586 T N -1.438 113.103 114.554 -0.020 0.000 2.916 586 T HA 0.830 5.180 4.350 0.000 0.000 0.292 586 T C -0.791 173.936 174.700 0.045 0.000 1.055 586 T CA -0.933 61.169 62.100 0.003 0.000 1.009 586 T CB 2.637 71.494 68.868 -0.019 0.000 1.118 586 T HN 0.214 nan 8.240 nan 0.000 0.497 587 A N 1.186 124.010 122.820 0.008 0.000 2.449 587 A HA 0.728 5.048 4.320 0.000 0.000 0.302 587 A C -0.595 176.992 177.584 0.004 0.000 1.048 587 A CA -0.825 51.207 52.037 -0.007 0.000 0.708 587 A CB 1.702 20.637 19.000 -0.107 0.000 1.274 587 A HN 0.831 nan 8.150 nan 0.000 0.410 588 V N 2.343 122.274 119.914 0.029 0.000 2.530 588 V HA 0.469 4.589 4.120 0.000 0.000 0.282 588 V C 0.326 176.424 176.094 0.006 0.000 1.048 588 V CA 0.165 62.497 62.300 0.054 0.000 0.997 588 V CB 1.072 32.950 31.823 0.091 0.000 0.987 588 V HN 1.107 nan 8.190 nan 0.000 0.477 589 V N 2.638 122.533 119.914 -0.031 0.000 3.001 589 V HA 0.702 4.823 4.120 0.000 0.000 0.314 589 V C -0.599 175.374 176.094 -0.203 0.000 1.099 589 V CA -1.176 61.023 62.300 -0.169 0.000 0.989 589 V CB 1.984 33.583 31.823 -0.373 0.000 1.040 589 V HN 0.805 nan 8.190 nan 0.000 0.434 590 K N 2.326 122.526 120.400 -0.333 0.000 2.339 590 K HA 0.513 4.833 4.320 0.000 0.000 0.264 590 K C -1.402 174.967 176.600 -0.384 0.000 0.986 590 K CA -0.600 55.387 56.287 -0.500 0.000 0.866 590 K CB 0.947 33.014 32.500 -0.721 0.000 1.103 590 K HN 0.646 nan 8.250 nan 0.000 0.441 591 F N 4.696 124.526 119.950 -0.200 0.000 2.538 591 F HA 0.077 4.604 4.527 0.000 0.000 0.371 591 F C 1.556 177.270 175.800 -0.143 0.000 1.087 591 F CA -0.013 57.904 58.000 -0.139 0.000 1.250 591 F CB 0.432 39.311 39.000 -0.202 0.000 1.110 591 F HN 0.535 nan 8.300 nan 0.000 0.570 592 I N 1.814 122.418 120.570 0.057 0.000 2.353 592 I HA -0.218 3.952 4.170 0.000 0.000 0.248 592 I C 1.660 177.744 176.117 -0.055 0.000 1.119 592 I CA 1.021 62.313 61.300 -0.013 0.000 1.417 592 I CB -0.180 37.822 38.000 0.004 0.000 1.078 592 I HN 0.590 nan 8.210 nan 0.000 0.421 593 D N 0.134 120.488 120.400 -0.076 0.000 2.123 593 D HA -0.145 4.496 4.640 0.000 0.000 0.200 593 D C 1.338 177.312 176.300 -0.544 0.000 0.976 593 D CA 1.726 55.532 54.000 -0.324 0.000 0.831 593 D CB 0.012 40.588 40.800 -0.374 0.000 0.974 593 D HN 0.378 nan 8.370 nan 0.000 0.469 594 Y N -0.899 119.354 120.300 -0.078 0.000 2.500 594 Y HA 0.342 4.892 4.550 0.000 0.000 0.246 594 Y C 1.569 177.427 175.900 -0.069 0.000 1.146 594 Y CA -0.009 58.033 58.100 -0.096 0.000 1.230 594 Y CB 0.954 39.304 38.460 -0.182 0.000 1.214 594 Y HN -0.006 nan 8.280 nan 0.000 0.526 595 G N 0.975 109.791 108.800 0.026 0.000 2.168 595 G HA2 -0.351 3.609 3.960 0.000 0.000 0.257 595 G HA3 -0.351 3.609 3.960 0.000 0.000 0.257 595 G C -0.163 174.701 174.900 -0.059 0.000 0.997 595 G CA 0.235 45.311 45.100 -0.039 0.000 0.708 595 G HN 0.387 nan 8.290 nan 0.000 0.520 596 N N -0.242 118.470 118.700 0.021 0.000 2.472 596 N HA 0.533 5.273 4.740 0.000 0.000 0.277 596 N C -0.210 175.360 175.510 0.100 0.000 1.081 596 N CA -0.210 52.909 53.050 0.114 0.000 0.973 596 N CB 0.344 38.916 38.487 0.141 0.000 1.105 596 N HN 0.256 nan 8.380 nan 0.000 0.470 597 Y N 1.340 121.749 120.300 0.181 0.000 2.316 597 Y HA 0.307 4.857 4.550 0.000 0.000 0.331 597 Y C 0.466 176.495 175.900 0.215 0.000 1.083 597 Y CA -0.006 58.187 58.100 0.155 0.000 1.206 597 Y CB 0.827 39.339 38.460 0.086 0.000 1.195 597 Y HN 0.303 nan 8.280 nan 0.000 0.497 598 E N 1.604 122.013 120.200 0.349 0.000 2.356 598 E HA 0.162 4.512 4.350 0.000 0.000 0.275 598 E C -1.348 175.380 176.600 0.213 0.000 0.904 598 E CA -1.002 55.601 56.400 0.338 0.000 0.757 598 E CB 2.397 32.451 29.700 0.589 0.000 1.232 598 E HN 0.650 nan 8.360 nan 0.000 0.442 599 E N 1.640 121.933 120.200 0.155 0.000 2.259 599 E HA 0.351 4.701 4.350 0.000 0.000 0.281 599 E C -0.654 176.015 176.600 0.115 0.000 1.037 599 E CA -0.535 55.928 56.400 0.104 0.000 0.854 599 E CB 0.913 30.653 29.700 0.066 0.000 1.051 599 E HN 0.326 nan 8.360 nan 0.000 0.409 600 V N 2.040 122.002 119.914 0.081 0.000 2.876 600 V HA 0.472 4.592 4.120 0.000 0.000 0.312 600 V C -0.306 175.805 176.094 0.030 0.000 1.085 600 V CA -1.170 61.178 62.300 0.079 0.000 0.945 600 V CB 1.383 33.262 31.823 0.094 0.000 1.017 600 V HN 0.620 nan 8.190 nan 0.000 0.428 601 L N 3.152 124.399 121.223 0.039 0.000 2.456 601 L HA 0.235 4.575 4.340 0.000 0.000 0.272 601 L C 1.531 178.413 176.870 0.019 0.000 1.189 601 L CA -0.073 54.784 54.840 0.027 0.000 0.846 601 L CB 0.594 42.678 42.059 0.042 0.000 1.111 601 L HN 0.717 nan 8.230 nan 0.000 0.475 602 L N 1.516 122.745 121.223 0.008 0.000 2.265 602 L HA -0.174 4.166 4.340 0.000 0.000 0.215 602 L C 2.358 179.291 176.870 0.105 0.000 1.117 602 L CA 1.136 55.979 54.840 0.004 0.000 0.782 602 L CB -0.393 41.711 42.059 0.076 0.000 0.914 602 L HN 0.916 nan 8.230 nan 0.000 0.441 603 S N -1.650 114.116 115.700 0.110 0.000 2.555 603 S HA -0.086 4.384 4.470 0.000 0.000 0.230 603 S C 1.057 175.763 174.600 0.178 0.000 0.978 603 S CA 0.618 58.901 58.200 0.138 0.000 0.934 603 S CB -0.417 62.847 63.200 0.107 0.000 0.766 603 S HN 0.510 nan 8.310 nan 0.000 0.533 604 N N 1.302 120.107 118.700 0.175 0.000 2.338 604 N HA 0.411 5.151 4.740 0.000 0.000 0.251 604 N C -0.498 175.226 175.510 0.356 0.000 1.199 604 N CA -0.253 52.957 53.050 0.267 0.000 0.879 604 N CB 0.768 39.347 38.487 0.153 0.000 1.159 604 N HN 0.646 nan 8.380 nan 0.000 0.514 605 I N -2.820 117.895 120.570 0.240 0.000 2.647 605 I HA 0.571 4.741 4.170 0.000 0.000 0.295 605 I C -1.240 175.005 176.117 0.212 0.000 1.078 605 I CA -0.906 60.495 61.300 0.167 0.000 1.048 605 I CB 2.063 39.922 38.000 -0.235 0.000 1.239 605 I HN -0.245 nan 8.210 nan 0.000 0.421 606 K N 5.443 125.978 120.400 0.225 0.000 2.281 606 K HA 0.644 4.964 4.320 0.000 0.000 0.242 606 K C -2.666 174.144 176.600 0.350 0.000 0.971 606 K CA -1.658 54.782 56.287 0.255 0.000 0.834 606 K CB 2.020 34.571 32.500 0.085 0.000 1.181 606 K HN 0.446 nan 8.250 nan 0.000 0.435 607 P HA 0.187 nan 4.420 nan 0.000 0.277 607 P C -0.360 176.913 177.300 -0.046 0.000 1.271 607 P CA -0.456 62.752 63.100 0.179 0.000 0.795 607 P CB 0.562 32.268 31.700 0.009 0.000 1.101 608 I N 0.000 120.476 120.570 -0.157 0.000 0.000 608 I HA 0.000 4.170 4.170 0.000 0.000 0.000 608 I CA 0.000 61.155 61.300 -0.242 0.000 0.000 608 I CB 0.000 37.851 38.000 -0.249 0.000 0.000 608 I HN 0.000 nan 8.210 nan 0.000 0.000