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_L DATA FIRST_RESID 555 DATA SEQUENCE MWKPGDECFA LYWEDNKFYR AEVEALHSSG MTAVVKFIDY GNYEEVLLSN DATA SEQUENCE IKPI 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 555 M HA 0.000 nan 4.480 nan 0.000 0.227 555 M C 0.000 176.186 176.300 -0.190 0.000 1.140 555 M CA 0.000 55.141 55.300 -0.266 0.000 0.988 555 M CB 0.000 32.260 32.600 -0.566 0.000 1.302 556 W N 3.034 124.344 121.300 0.016 0.000 2.223 556 W HA 0.507 5.167 4.660 0.000 0.000 0.334 556 W C 0.560 177.089 176.519 0.015 0.000 1.334 556 W CA 1.149 58.504 57.345 0.016 0.000 1.246 556 W CB 0.132 29.605 29.460 0.022 0.000 1.184 556 W HN 0.969 nan 8.180 nan 0.000 0.563 557 K N 3.537 124.121 120.400 0.308 0.000 2.435 557 K HA 0.571 4.891 4.320 0.000 0.000 0.251 557 K C -2.974 173.723 176.600 0.161 0.000 0.954 557 K CA -2.086 54.306 56.287 0.174 0.000 0.820 557 K CB 0.758 33.321 32.500 0.105 0.000 1.292 557 K HN 0.226 nan 8.250 nan 0.000 0.436 558 P HA 0.244 nan 4.420 nan 0.000 0.263 558 P C 0.957 178.300 177.300 0.072 0.000 1.195 558 P CA 1.921 65.067 63.100 0.077 0.000 0.762 558 P CB 0.876 32.610 31.700 0.058 0.000 0.799 559 G N 2.325 111.163 108.800 0.064 0.000 2.238 559 G HA2 -0.176 3.784 3.960 0.000 0.000 0.217 559 G HA3 -0.176 3.784 3.960 0.000 0.000 0.217 559 G C -0.110 174.833 174.900 0.073 0.000 0.996 559 G CA -0.461 44.672 45.100 0.056 0.000 0.632 559 G HN 0.487 nan 8.290 nan 0.000 0.503 560 D N 2.197 122.671 120.400 0.124 0.000 2.417 560 D HA 0.363 5.003 4.640 0.000 0.000 0.250 560 D C 0.680 177.074 176.300 0.156 0.000 1.166 560 D CA 0.265 54.379 54.000 0.191 0.000 0.881 560 D CB 0.696 41.732 40.800 0.394 0.000 1.164 560 D HN 0.301 nan 8.370 nan 0.000 0.467 561 E N 0.871 121.150 120.200 0.132 0.000 2.384 561 E HA 0.184 4.534 4.350 0.000 0.000 0.266 561 E C 0.095 176.795 176.600 0.167 0.000 1.012 561 E CA -0.041 56.416 56.400 0.095 0.000 0.901 561 E CB 0.991 30.733 29.700 0.070 0.000 0.967 561 E HN 0.593 nan 8.360 nan 0.000 0.435 562 C N -0.605 118.736 119.300 0.070 0.000 3.335 562 C HA 0.900 5.360 4.460 0.000 0.000 0.356 562 C C -0.263 174.758 174.990 0.053 0.000 1.570 562 C CA -0.980 58.086 59.018 0.080 0.000 1.271 562 C CB 0.385 28.007 27.740 -0.197 0.000 1.873 562 C HN 0.596 nan 8.230 nan 0.000 0.439 563 F N -0.158 119.848 119.950 0.093 0.000 2.458 563 F HA 0.946 5.474 4.527 0.000 0.000 0.336 563 F C 0.091 176.080 175.800 0.315 0.000 1.114 563 F CA -0.297 57.815 58.000 0.186 0.000 0.987 563 F CB 0.610 39.688 39.000 0.130 0.000 1.130 563 F HN 1.575 nan 8.300 nan 0.000 0.458 564 A N 2.639 125.699 122.820 0.400 0.000 2.435 564 A HA 0.744 5.064 4.320 0.000 0.000 0.304 564 A C -1.144 176.654 177.584 0.357 0.000 1.064 564 A CA -0.736 51.496 52.037 0.325 0.000 0.727 564 A CB 1.547 20.501 19.000 -0.077 0.000 1.284 564 A HN 1.656 nan 8.150 nan 0.000 0.415 565 L N 2.042 123.236 121.223 -0.049 0.000 2.361 565 L HA 0.338 4.678 4.340 0.000 0.000 0.278 565 L C -0.762 176.225 176.870 0.195 0.000 1.113 565 L CA 0.169 54.806 54.840 -0.338 0.000 0.849 565 L CB 0.100 41.843 42.059 -0.526 0.000 1.155 565 L HN 0.632 nan 8.230 nan 0.000 0.452 566 Y N 6.150 126.439 120.300 -0.019 0.000 2.313 566 Y HA 0.163 4.713 4.550 0.000 0.000 0.332 566 Y C 0.743 176.586 175.900 -0.096 0.000 1.071 566 Y CA -1.326 56.710 58.100 -0.107 0.000 1.169 566 Y CB 0.881 39.107 38.460 -0.389 0.000 1.192 566 Y HN 0.779 nan 8.280 nan 0.000 0.487 567 W N 4.215 125.299 121.300 -0.359 0.000 2.374 567 W HA -0.134 4.526 4.660 0.000 0.000 0.288 567 W C 0.828 177.060 176.519 -0.478 0.000 1.218 567 W CA 1.534 58.669 57.345 -0.350 0.000 1.245 567 W CB -0.444 28.873 29.460 -0.238 0.000 1.126 567 W HN 0.727 nan 8.180 nan 0.000 0.545 568 E N 1.392 120.453 120.200 -1.898 0.000 2.230 568 E HA -0.164 4.186 4.350 0.000 0.000 0.192 568 E C 0.967 177.117 176.600 -0.750 0.000 0.987 568 E CA 1.527 56.922 56.400 -1.674 0.000 0.841 568 E CB 0.007 28.401 29.700 -2.176 0.000 0.783 568 E HN 0.299 nan 8.360 nan 0.000 0.481 569 D N -2.025 118.062 120.400 -0.521 0.000 2.516 569 D HA 0.027 4.667 4.640 0.000 0.000 0.241 569 D C -0.031 176.204 176.300 -0.108 0.000 1.246 569 D CA -0.258 53.625 54.000 -0.195 0.000 0.808 569 D CB -0.185 40.588 40.800 -0.046 0.000 1.147 569 D HN -0.071 nan 8.370 nan 0.000 0.527 570 N N 0.088 118.705 118.700 -0.139 0.000 2.741 570 N HA -0.176 4.564 4.740 0.000 0.000 0.250 570 N C -1.051 174.389 175.510 -0.117 0.000 1.115 570 N CA 0.872 53.856 53.050 -0.109 0.000 0.724 570 N CB -0.943 37.499 38.487 -0.075 0.000 1.090 570 N HN 0.503 nan 8.380 nan 0.000 0.558 571 K N -0.676 119.668 120.400 -0.094 0.000 2.375 571 K HA 0.440 4.760 4.320 0.000 0.000 0.249 571 K C -0.440 176.013 176.600 -0.245 0.000 0.942 571 K CA -0.639 55.557 56.287 -0.152 0.000 0.806 571 K CB 1.043 33.440 32.500 -0.172 0.000 1.227 571 K HN -0.094 nan 8.250 nan 0.000 0.430 572 F N 1.982 121.825 119.950 -0.178 0.000 2.456 572 F HA 0.230 4.757 4.527 0.000 0.000 0.358 572 F C -0.103 175.537 175.800 -0.267 0.000 1.095 572 F CA 0.339 58.295 58.000 -0.073 0.000 1.216 572 F CB 0.358 39.346 39.000 -0.020 0.000 1.125 572 F HN 0.329 nan 8.300 nan 0.000 0.549 573 Y N 0.260 120.788 120.300 0.380 0.000 2.536 573 Y HA 0.623 5.173 4.550 0.000 0.000 0.347 573 Y C 0.462 176.555 175.900 0.322 0.000 1.000 573 Y CA -1.563 56.714 58.100 0.295 0.000 1.051 573 Y CB 0.987 39.547 38.460 0.168 0.000 1.259 573 Y HN 0.488 nan 8.280 nan 0.000 0.468 574 R N 1.183 121.891 120.500 0.348 0.000 2.473 574 R HA 0.546 4.886 4.340 0.000 0.000 0.315 574 R C -0.470 175.905 176.300 0.125 0.000 0.972 574 R CA 0.500 56.711 56.100 0.184 0.000 1.047 574 R CB -1.190 29.179 30.300 0.114 0.000 0.932 574 R HN 0.908 nan 8.270 nan 0.000 0.411 575 A N 1.538 124.334 122.820 -0.040 0.000 2.479 575 A HA 0.739 5.059 4.320 0.000 0.000 0.296 575 A C -0.609 176.859 177.584 -0.194 0.000 1.121 575 A CA -0.636 51.235 52.037 -0.277 0.000 0.743 575 A CB 1.527 20.093 19.000 -0.723 0.000 1.323 575 A HN 0.858 nan 8.150 nan 0.000 0.415 576 E N 0.864 120.933 120.200 -0.218 0.000 2.176 576 E HA 0.520 4.870 4.350 0.000 0.000 0.267 576 E C -1.349 175.162 176.600 -0.148 0.000 0.893 576 E CA -0.598 55.725 56.400 -0.129 0.000 0.761 576 E CB 1.639 31.288 29.700 -0.085 0.000 1.133 576 E HN 0.419 nan 8.360 nan 0.000 0.409 577 V N 5.283 125.135 119.914 -0.105 0.000 2.485 577 V HA -0.019 4.101 4.120 0.000 0.000 0.287 577 V C 0.928 177.013 176.094 -0.016 0.000 1.022 577 V CA 0.421 62.665 62.300 -0.093 0.000 1.067 577 V CB 0.960 32.744 31.823 -0.065 0.000 0.967 577 V HN 0.791 nan 8.190 nan 0.000 0.479 578 E N 3.253 123.455 120.200 0.005 0.000 2.206 578 E HA 0.361 4.711 4.350 0.000 0.000 0.195 578 E C 0.521 177.156 176.600 0.059 0.000 0.935 578 E CA 0.819 57.260 56.400 0.068 0.000 0.875 578 E CB 0.938 30.740 29.700 0.171 0.000 0.841 578 E HN 0.746 nan 8.360 nan 0.000 0.477 579 A N 0.769 123.617 122.820 0.046 0.000 2.574 579 A HA 0.655 4.975 4.320 0.000 0.000 0.297 579 A C -1.390 176.219 177.584 0.042 0.000 1.062 579 A CA -0.609 51.453 52.037 0.041 0.000 0.686 579 A CB 1.029 20.049 19.000 0.034 0.000 1.285 579 A HN 0.058 nan 8.150 nan 0.000 0.403 580 L N 2.812 124.065 121.223 0.050 0.000 2.322 580 L HA 0.413 4.753 4.340 0.000 0.000 0.281 580 L C 0.236 177.155 176.870 0.081 0.000 1.014 580 L CA -0.794 54.090 54.840 0.074 0.000 0.815 580 L CB 1.582 43.695 42.059 0.090 0.000 1.247 580 L HN 0.835 nan 8.230 nan 0.000 0.421 581 H N 1.497 120.581 119.070 0.023 0.000 2.732 581 H HA 0.036 4.592 4.556 0.000 0.000 0.351 581 H C 0.835 176.178 175.328 0.026 0.000 1.090 581 H CA 0.405 56.465 56.048 0.020 0.000 1.431 581 H CB 1.647 31.419 29.762 0.016 0.000 1.447 581 H HN 0.784 nan 8.280 nan 0.000 0.582 582 S N 1.813 117.471 115.700 -0.070 0.000 2.474 582 S HA -0.179 4.291 4.470 0.000 0.000 0.235 582 S C 2.152 176.846 174.600 0.156 0.000 0.997 582 S CA 0.757 58.972 58.200 0.026 0.000 0.949 582 S CB -0.236 62.923 63.200 -0.068 0.000 0.766 582 S HN 0.654 nan 8.310 nan 0.000 0.517 583 S N 1.698 117.627 115.700 0.382 0.000 2.383 583 S HA 0.219 4.689 4.470 0.000 0.000 0.227 583 S C 1.899 176.581 174.600 0.135 0.000 1.026 583 S CA 0.923 59.253 58.200 0.217 0.000 0.981 583 S CB -1.254 62.022 63.200 0.127 0.000 0.818 583 S HN 1.495 nan 8.310 nan 0.000 0.472 584 G N 0.550 109.446 108.800 0.160 0.000 2.141 584 G HA2 -0.197 3.763 3.960 0.000 0.000 0.242 584 G HA3 -0.197 3.763 3.960 0.000 0.000 0.242 584 G C 0.602 175.553 174.900 0.085 0.000 0.982 584 G CA 0.460 45.630 45.100 0.117 0.000 0.662 584 G HN 0.406 nan 8.290 nan 0.000 0.527 585 M N 0.692 120.320 119.600 0.046 0.000 2.501 585 M HA 0.199 4.679 4.480 0.000 0.000 0.261 585 M C 1.257 177.557 176.300 0.000 0.000 1.129 585 M CA 1.800 57.105 55.300 0.009 0.000 1.126 585 M CB -0.478 32.098 32.600 -0.040 0.000 1.359 585 M HN 0.679 nan 8.290 nan 0.000 0.471 586 T N -1.574 112.984 114.554 0.008 0.000 2.896 586 T HA 0.848 5.198 4.350 0.000 0.000 0.297 586 T C -0.884 173.846 174.700 0.049 0.000 1.108 586 T CA -0.908 61.197 62.100 0.007 0.000 1.004 586 T CB 2.687 71.532 68.868 -0.038 0.000 1.159 586 T HN 0.139 nan 8.240 nan 0.000 0.499 587 A N 1.075 123.898 122.820 0.006 0.000 2.413 587 A HA 0.788 5.108 4.320 0.000 0.000 0.307 587 A C -0.620 176.970 177.584 0.010 0.000 1.087 587 A CA -0.875 51.160 52.037 -0.003 0.000 0.750 587 A CB 1.725 20.668 19.000 -0.095 0.000 1.296 587 A HN 0.876 nan 8.150 nan 0.000 0.423 588 V N 2.107 122.041 119.914 0.033 0.000 2.461 588 V HA 0.451 4.571 4.120 0.000 0.000 0.275 588 V C 0.314 176.414 176.094 0.011 0.000 1.047 588 V CA -0.107 62.227 62.300 0.057 0.000 0.955 588 V CB 0.893 32.776 31.823 0.100 0.000 0.988 588 V HN 0.981 nan 8.190 nan 0.000 0.471 589 V N 2.709 122.598 119.914 -0.042 0.000 2.769 589 V HA 0.700 4.820 4.120 0.000 0.000 0.312 589 V C -0.438 175.516 176.094 -0.234 0.000 1.058 589 V CA -1.083 61.096 62.300 -0.202 0.000 0.952 589 V CB 1.817 33.384 31.823 -0.426 0.000 1.019 589 V HN 0.827 nan 8.190 nan 0.000 0.445 590 K N 2.963 123.142 120.400 -0.367 0.000 2.367 590 K HA 0.492 4.812 4.320 0.000 0.000 0.263 590 K C -1.376 174.978 176.600 -0.411 0.000 1.000 590 K CA -0.610 55.353 56.287 -0.539 0.000 0.891 590 K CB 0.857 32.927 32.500 -0.717 0.000 1.117 590 K HN 0.655 nan 8.250 nan 0.000 0.443 591 F N 5.107 124.915 119.950 -0.236 0.000 2.543 591 F HA 0.011 4.538 4.527 0.000 0.000 0.375 591 F C 1.596 177.282 175.800 -0.190 0.000 1.075 591 F CA -0.380 57.508 58.000 -0.187 0.000 1.225 591 F CB 0.405 39.255 39.000 -0.250 0.000 1.099 591 F HN 0.518 nan 8.300 nan 0.000 0.561 592 I N 2.101 122.675 120.570 0.006 0.000 2.315 592 I HA -0.221 3.949 4.170 0.000 0.000 0.248 592 I C 1.915 177.976 176.117 -0.093 0.000 1.117 592 I CA 1.183 62.453 61.300 -0.050 0.000 1.404 592 I CB -0.703 37.279 38.000 -0.031 0.000 1.071 592 I HN 0.572 nan 8.210 nan 0.000 0.419 593 D N 0.111 120.432 120.400 -0.132 0.000 2.084 593 D HA -0.190 4.450 4.640 0.000 0.000 0.194 593 D C 1.649 177.640 176.300 -0.515 0.000 0.990 593 D CA 1.734 55.520 54.000 -0.356 0.000 0.826 593 D CB -0.076 40.455 40.800 -0.447 0.000 0.971 593 D HN 0.362 nan 8.370 nan 0.000 0.453 594 Y N -0.885 119.332 120.300 -0.139 0.000 2.481 594 Y HA 0.335 4.885 4.550 0.000 0.000 0.247 594 Y C 1.575 177.422 175.900 -0.087 0.000 1.151 594 Y CA 0.090 58.111 58.100 -0.131 0.000 1.238 594 Y CB 0.896 39.234 38.460 -0.204 0.000 1.179 594 Y HN 0.028 nan 8.280 nan 0.000 0.524 595 G N 1.371 110.179 108.800 0.013 0.000 2.168 595 G HA2 -0.330 3.630 3.960 0.000 0.000 0.257 595 G HA3 -0.330 3.630 3.960 0.000 0.000 0.257 595 G C -0.043 174.825 174.900 -0.052 0.000 0.997 595 G CA 0.333 45.407 45.100 -0.042 0.000 0.708 595 G HN 0.481 nan 8.290 nan 0.000 0.520 596 N N -0.078 118.632 118.700 0.017 0.000 2.514 596 N HA 0.398 5.139 4.740 0.000 0.000 0.277 596 N C -0.587 174.965 175.510 0.070 0.000 1.126 596 N CA -0.316 52.803 53.050 0.115 0.000 0.978 596 N CB 0.991 39.570 38.487 0.153 0.000 1.106 596 N HN 0.150 nan 8.380 nan 0.000 0.461 597 Y N 0.322 120.722 120.300 0.166 0.000 2.308 597 Y HA 0.315 4.865 4.550 0.000 0.000 0.329 597 Y C 0.554 176.574 175.900 0.199 0.000 1.111 597 Y CA -0.242 57.944 58.100 0.142 0.000 1.179 597 Y CB 1.072 39.580 38.460 0.079 0.000 1.201 597 Y HN 0.402 nan 8.280 nan 0.000 0.483 598 E N 1.452 121.851 120.200 0.331 0.000 2.383 598 E HA 0.171 4.521 4.350 0.000 0.000 0.275 598 E C -1.407 175.307 176.600 0.191 0.000 0.918 598 E CA -0.987 55.600 56.400 0.313 0.000 0.764 598 E CB 2.505 32.527 29.700 0.538 0.000 1.252 598 E HN 0.671 nan 8.360 nan 0.000 0.449 599 E N 1.575 121.856 120.200 0.135 0.000 2.200 599 E HA 0.390 4.740 4.350 0.000 0.000 0.283 599 E C -0.659 175.994 176.600 0.089 0.000 1.015 599 E CA -0.621 55.829 56.400 0.083 0.000 0.819 599 E CB 1.039 30.767 29.700 0.047 0.000 1.081 599 E HN 0.322 nan 8.360 nan 0.000 0.397 600 V N 2.038 121.986 119.914 0.057 0.000 2.914 600 V HA 0.487 4.607 4.120 0.000 0.000 0.314 600 V C -0.243 175.858 176.094 0.012 0.000 1.084 600 V CA -1.166 61.166 62.300 0.054 0.000 0.963 600 V CB 1.412 33.269 31.823 0.058 0.000 1.025 600 V HN 0.659 nan 8.190 nan 0.000 0.432 601 L N 2.931 124.165 121.223 0.019 0.000 2.456 601 L HA 0.217 4.557 4.340 0.000 0.000 0.272 601 L C 1.498 178.372 176.870 0.008 0.000 1.189 601 L CA -0.151 54.697 54.840 0.013 0.000 0.846 601 L CB 0.736 42.811 42.059 0.026 0.000 1.111 601 L HN 0.738 nan 8.230 nan 0.000 0.475 602 L N 1.711 122.938 121.223 0.006 0.000 2.201 602 L HA -0.155 4.185 4.340 0.000 0.000 0.212 602 L C 2.323 179.240 176.870 0.079 0.000 1.105 602 L CA 1.107 55.948 54.840 0.001 0.000 0.775 602 L CB -0.245 41.849 42.059 0.058 0.000 0.913 602 L HN 0.874 nan 8.230 nan 0.000 0.440 603 S N -1.529 114.225 115.700 0.091 0.000 2.607 603 S HA 0.005 4.475 4.470 0.000 0.000 0.224 603 S C 0.992 175.682 174.600 0.150 0.000 0.969 603 S CA 0.233 58.504 58.200 0.119 0.000 0.927 603 S CB -0.234 63.022 63.200 0.093 0.000 0.772 603 S HN 0.398 nan 8.310 nan 0.000 0.533 604 N N 1.593 120.378 118.700 0.143 0.000 2.351 604 N HA 0.371 5.111 4.740 0.000 0.000 0.254 604 N C -0.435 175.248 175.510 0.287 0.000 1.241 604 N CA -0.161 53.018 53.050 0.216 0.000 0.883 604 N CB 0.955 39.494 38.487 0.086 0.000 1.202 604 N HN 0.723 nan 8.380 nan 0.000 0.512 605 I N -2.844 117.841 120.570 0.192 0.000 2.608 605 I HA 0.618 4.788 4.170 0.000 0.000 0.295 605 I C -0.869 175.355 176.117 0.179 0.000 1.049 605 I CA -0.670 60.697 61.300 0.111 0.000 1.063 605 I CB 1.991 39.807 38.000 -0.306 0.000 1.248 605 I HN -0.400 nan 8.210 nan 0.000 0.424 606 K N 4.120 124.622 120.400 0.170 0.000 2.395 606 K HA 0.721 5.041 4.320 0.000 0.000 0.247 606 K C -2.800 173.985 176.600 0.309 0.000 0.973 606 K CA -1.313 55.087 56.287 0.189 0.000 0.828 606 K CB 1.981 34.424 32.500 -0.094 0.000 1.272 606 K HN 0.687 nan 8.250 nan 0.000 0.439 607 P HA 0.557 nan 4.420 nan 0.000 0.293 607 P C -0.467 176.918 177.300 0.141 0.000 1.304 607 P CA -0.574 62.706 63.100 0.300 0.000 0.767 607 P CB 0.665 32.415 31.700 0.084 0.000 1.247 608 I N 0.000 120.634 120.570 0.107 0.000 2.984 608 I HA 0.000 4.170 4.170 0.000 0.000 0.288 608 I CA 0.000 61.334 61.300 0.057 0.000 1.566 608 I CB 0.000 38.039 38.000 0.066 0.000 1.214 608 I HN 0.000 nan 8.210 nan 0.000 0.494