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_X DATA FIRST_RESID 555 DATA SEQUENCE MWKPGDECFA LYWEDNKFYR AEVEALHSSG MTAVVKFIDY GNYEEVLLSN DATA SEQUENCE IKP 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 0.000 176.238 176.300 -0.103 0.000 1.140 555 M CA 0.000 55.203 55.300 -0.162 0.000 0.988 555 M CB 0.000 32.446 32.600 -0.257 0.000 1.302 556 W N 3.169 124.479 121.300 0.017 0.000 2.605 556 W HA 0.541 5.202 4.660 0.000 0.000 0.327 556 W C 0.697 177.227 176.519 0.019 0.000 1.332 556 W CA 0.524 57.881 57.345 0.019 0.000 1.403 556 W CB 0.330 29.805 29.460 0.025 0.000 1.452 556 W HN 0.717 nan 8.180 nan 0.000 0.503 557 K N 5.034 125.617 120.400 0.305 0.000 2.118 557 K HA 0.472 4.792 4.320 0.000 0.000 0.267 557 K C -2.600 174.092 176.600 0.154 0.000 0.991 557 K CA -1.877 54.517 56.287 0.178 0.000 0.916 557 K CB -0.118 32.455 32.500 0.122 0.000 1.041 557 K HN 0.197 nan 8.250 nan 0.000 0.455 558 P HA 0.271 nan 4.420 nan 0.000 0.269 558 P C 0.579 177.912 177.300 0.057 0.000 1.209 558 P CA 1.332 64.468 63.100 0.060 0.000 0.776 558 P CB 0.932 32.660 31.700 0.048 0.000 0.876 559 G N -0.014 108.808 108.800 0.036 0.000 2.289 559 G HA2 0.052 4.012 3.960 0.000 0.000 0.280 559 G HA3 0.052 4.012 3.960 0.000 0.000 0.280 559 G C -0.235 174.697 174.900 0.054 0.000 1.089 559 G CA 0.011 45.132 45.100 0.035 0.000 0.939 559 G HN 0.884 nan 8.290 nan 0.000 0.499 560 D N 0.158 120.592 120.400 0.057 0.000 2.879 560 D HA 0.671 5.311 4.640 0.000 0.000 0.236 560 D C -0.024 176.313 176.300 0.060 0.000 1.171 560 D CA -0.633 53.435 54.000 0.114 0.000 0.868 560 D CB 1.248 42.202 40.800 0.257 0.000 1.598 560 D HN 0.250 nan 8.370 nan 0.000 0.497 561 E N -0.564 119.695 120.200 0.097 0.000 2.366 561 E HA 0.539 4.889 4.350 0.000 0.000 0.266 561 E C 0.351 177.013 176.600 0.104 0.000 1.051 561 E CA -0.159 56.286 56.400 0.076 0.000 0.884 561 E CB 1.463 31.221 29.700 0.097 0.000 1.006 561 E HN 0.940 nan 8.360 nan 0.000 0.417 562 C N 0.286 119.630 119.300 0.073 0.000 3.272 562 C HA 0.643 5.103 4.460 0.000 0.000 0.363 562 C C -1.371 173.817 174.990 0.330 0.000 1.514 562 C CA -1.035 58.048 59.018 0.107 0.000 1.185 562 C CB 0.617 28.187 27.740 -0.283 0.000 1.716 562 C HN 0.503 nan 8.230 nan 0.000 0.440 563 F N 1.752 121.722 119.950 0.033 0.000 2.458 563 F HA 0.782 5.309 4.527 0.000 0.000 0.336 563 F C 0.567 176.506 175.800 0.231 0.000 1.114 563 F CA -0.182 57.889 58.000 0.118 0.000 0.987 563 F CB 1.753 40.749 39.000 -0.005 0.000 1.130 563 F HN 1.146 nan 8.300 nan 0.000 0.458 564 A N 3.059 126.169 122.820 0.483 0.000 2.414 564 A HA 0.651 4.971 4.320 0.000 0.000 0.306 564 A C -1.460 176.512 177.584 0.647 0.000 1.054 564 A CA -0.734 51.616 52.037 0.521 0.000 0.724 564 A CB 1.593 20.692 19.000 0.166 0.000 1.267 564 A HN 0.644 nan 8.150 nan 0.000 0.418 565 L N 3.358 124.804 121.223 0.371 0.000 2.418 565 L HA 0.334 4.674 4.340 0.000 0.000 0.274 565 L C -0.361 176.676 176.870 0.279 0.000 1.135 565 L CA -0.191 54.629 54.840 -0.035 0.000 0.870 565 L CB -0.169 41.728 42.059 -0.270 0.000 1.154 565 L HN 0.813 nan 8.230 nan 0.000 0.462 566 Y N 6.692 126.968 120.300 -0.040 0.000 2.335 566 Y HA 0.243 4.793 4.550 0.000 0.000 0.331 566 Y C 1.009 176.822 175.900 -0.145 0.000 1.094 566 Y CA -1.326 56.645 58.100 -0.216 0.000 1.253 566 Y CB 0.828 38.955 38.460 -0.555 0.000 1.203 566 Y HN 0.841 nan 8.280 nan 0.000 0.508 567 W N 2.899 124.007 121.300 -0.321 0.000 2.374 567 W HA -0.123 4.538 4.660 0.000 0.000 0.288 567 W C 1.030 177.299 176.519 -0.415 0.000 1.218 567 W CA 1.277 58.440 57.345 -0.304 0.000 1.245 567 W CB -1.041 28.302 29.460 -0.196 0.000 1.126 567 W HN 0.568 nan 8.180 nan 0.000 0.545 568 E N 1.799 121.064 120.200 -1.559 0.000 2.482 568 E HA -0.128 4.222 4.350 0.000 0.000 0.196 568 E C 0.785 177.041 176.600 -0.573 0.000 1.047 568 E CA 1.508 57.157 56.400 -1.253 0.000 0.869 568 E CB -0.525 28.086 29.700 -1.815 0.000 0.836 568 E HN 0.636 nan 8.360 nan 0.000 0.520 569 D N -3.096 117.054 120.400 -0.418 0.000 2.489 569 D HA 0.026 4.666 4.640 0.000 0.000 0.343 569 D C 0.511 176.730 176.300 -0.135 0.000 1.295 569 D CA 0.251 54.134 54.000 -0.194 0.000 0.908 569 D CB -0.891 39.840 40.800 -0.115 0.000 1.382 569 D HN 0.144 nan 8.370 nan 0.000 0.468 570 N N -0.225 118.380 118.700 -0.158 0.000 2.857 570 N HA -0.163 4.577 4.740 0.000 0.000 0.242 570 N C 0.376 175.718 175.510 -0.280 0.000 0.983 570 N CA 1.602 54.539 53.050 -0.189 0.000 0.934 570 N CB -1.655 36.749 38.487 -0.139 0.000 1.115 570 N HN 0.842 nan 8.380 nan 0.000 0.593 571 K N 0.274 120.540 120.400 -0.224 0.000 2.237 571 K HA 0.526 4.846 4.320 0.000 0.000 0.270 571 K C 0.065 176.343 176.600 -0.536 0.000 1.015 571 K CA -0.175 55.902 56.287 -0.349 0.000 0.949 571 K CB 0.081 32.367 32.500 -0.357 0.000 0.976 571 K HN 0.114 nan 8.250 nan 0.000 0.472 572 F N 1.005 120.711 119.950 -0.407 0.000 2.412 572 F HA 0.486 5.013 4.527 0.000 0.000 0.348 572 F C 0.003 175.260 175.800 -0.905 0.000 1.102 572 F CA 0.317 58.092 58.000 -0.376 0.000 1.196 572 F CB 0.819 39.773 39.000 -0.076 0.000 1.144 572 F HN 0.526 nan 8.300 nan 0.000 0.541 573 Y N -0.023 120.137 120.300 -0.233 0.000 2.576 573 Y HA 0.666 5.216 4.550 0.000 0.000 0.346 573 Y C 0.418 176.083 175.900 -0.392 0.000 1.018 573 Y CA -1.556 56.290 58.100 -0.423 0.000 1.050 573 Y CB 0.907 39.132 38.460 -0.391 0.000 1.280 573 Y HN 0.509 nan 8.280 nan 0.000 0.474 574 R N 0.937 121.306 120.500 -0.218 0.000 2.489 574 R HA 0.708 5.048 4.340 0.000 0.000 0.287 574 R C -0.463 175.933 176.300 0.160 0.000 1.053 574 R CA 0.388 56.517 56.100 0.048 0.000 1.036 574 R CB -0.592 29.802 30.300 0.156 0.000 0.966 574 R HN 1.008 nan 8.270 nan 0.000 0.432 575 A N 0.799 123.660 122.820 0.068 0.000 2.507 575 A HA 0.826 5.146 4.320 0.000 0.000 0.284 575 A C -0.865 176.628 177.584 -0.151 0.000 1.281 575 A CA -0.417 51.529 52.037 -0.151 0.000 0.744 575 A CB 1.524 20.203 19.000 -0.534 0.000 1.332 575 A HN 0.851 nan 8.150 nan 0.000 0.454 576 E N 0.129 120.182 120.200 -0.245 0.000 2.274 576 E HA 0.502 4.852 4.350 0.000 0.000 0.269 576 E C -1.640 174.830 176.600 -0.217 0.000 0.891 576 E CA -0.579 55.714 56.400 -0.179 0.000 0.784 576 E CB 1.869 31.493 29.700 -0.126 0.000 1.225 576 E HN 0.473 nan 8.360 nan 0.000 0.412 577 V N 4.781 124.573 119.914 -0.204 0.000 2.585 577 V HA 0.002 4.122 4.120 0.000 0.000 0.296 577 V C 0.937 176.985 176.094 -0.076 0.000 1.035 577 V CA 0.411 62.601 62.300 -0.183 0.000 1.084 577 V CB 1.004 32.704 31.823 -0.205 0.000 0.953 577 V HN 0.775 nan 8.190 nan 0.000 0.483 578 E N 2.815 122.991 120.200 -0.039 0.000 2.228 578 E HA 0.379 4.730 4.350 0.000 0.000 0.197 578 E C 0.512 177.139 176.600 0.044 0.000 0.909 578 E CA 0.869 57.292 56.400 0.038 0.000 0.911 578 E CB 0.930 30.711 29.700 0.135 0.000 0.887 578 E HN 0.763 nan 8.360 nan 0.000 0.481 579 A N 0.903 123.745 122.820 0.037 0.000 2.486 579 A HA 0.617 4.937 4.320 0.000 0.000 0.300 579 A C -1.438 176.171 177.584 0.043 0.000 1.048 579 A CA -0.578 51.482 52.037 0.038 0.000 0.696 579 A CB 1.048 20.070 19.000 0.037 0.000 1.278 579 A HN 0.032 nan 8.150 nan 0.000 0.405 580 L N 2.744 124.000 121.223 0.054 0.000 2.307 580 L HA 0.384 4.724 4.340 0.000 0.000 0.284 580 L C 0.535 177.463 176.870 0.096 0.000 1.023 580 L CA -0.303 54.587 54.840 0.083 0.000 0.810 580 L CB 1.270 43.386 42.059 0.095 0.000 1.231 580 L HN 0.796 nan 8.230 nan 0.000 0.423 581 H N 1.454 120.542 119.070 0.030 0.000 2.764 581 H HA 0.034 4.591 4.556 0.000 0.000 0.341 581 H C 0.992 176.338 175.328 0.030 0.000 1.072 581 H CA 0.634 56.698 56.048 0.026 0.000 1.444 581 H CB 1.405 31.182 29.762 0.025 0.000 1.458 581 H HN 0.847 nan 8.280 nan 0.000 0.572 582 S N 2.183 117.854 115.700 -0.049 0.000 2.419 582 S HA -0.236 4.234 4.470 0.000 0.000 0.235 582 S C 2.344 177.019 174.600 0.125 0.000 1.019 582 S CA 1.150 59.360 58.200 0.017 0.000 0.982 582 S CB -0.264 62.899 63.200 -0.061 0.000 0.789 582 S HN 0.634 nan 8.310 nan 0.000 0.490 583 S N 1.972 117.860 115.700 0.314 0.000 2.378 583 S HA -0.051 4.419 4.470 0.000 0.000 0.229 583 S C 1.820 176.505 174.600 0.142 0.000 1.052 583 S CA 2.371 60.721 58.200 0.249 0.000 1.084 583 S CB -1.387 61.968 63.200 0.258 0.000 0.950 583 S HN 1.788 nan 8.310 nan 0.000 0.440 584 G N -0.405 108.487 108.800 0.154 0.000 2.141 584 G HA2 -0.182 3.778 3.960 0.000 0.000 0.242 584 G HA3 -0.182 3.778 3.960 0.000 0.000 0.242 584 G C 0.552 175.511 174.900 0.098 0.000 0.982 584 G CA 0.612 45.782 45.100 0.116 0.000 0.662 584 G HN 0.495 nan 8.290 nan 0.000 0.527 585 M N 0.449 120.092 119.600 0.072 0.000 2.304 585 M HA 0.213 4.693 4.480 0.000 0.000 0.281 585 M C 1.025 177.339 176.300 0.024 0.000 1.014 585 M CA 1.548 56.873 55.300 0.041 0.000 1.054 585 M CB 0.266 32.869 32.600 0.006 0.000 1.551 585 M HN 0.609 nan 8.290 nan 0.000 0.548 586 T N -1.149 113.416 114.554 0.019 0.000 2.883 586 T HA 0.878 5.228 4.350 0.000 0.000 0.296 586 T C -0.924 173.810 174.700 0.057 0.000 1.117 586 T CA -0.815 61.291 62.100 0.011 0.000 1.006 586 T CB 2.866 71.693 68.868 -0.068 0.000 1.191 586 T HN 0.144 nan 8.240 nan 0.000 0.508 587 A N 0.859 123.696 122.820 0.027 0.000 2.515 587 A HA 0.755 5.075 4.320 0.000 0.000 0.298 587 A C -0.813 176.776 177.584 0.008 0.000 1.059 587 A CA -0.824 51.219 52.037 0.011 0.000 0.698 587 A CB 1.805 20.761 19.000 -0.074 0.000 1.289 587 A HN 0.882 nan 8.150 nan 0.000 0.404 588 V N 1.849 121.778 119.914 0.025 0.000 2.498 588 V HA 0.527 4.647 4.120 0.000 0.000 0.279 588 V C 0.047 176.122 176.094 -0.031 0.000 1.048 588 V CA -0.020 62.301 62.300 0.036 0.000 0.967 588 V CB 1.146 33.025 31.823 0.093 0.000 0.988 588 V HN 1.158 nan 8.190 nan 0.000 0.473 589 V N 2.423 122.274 119.914 -0.104 0.000 2.789 589 V HA 0.641 4.761 4.120 0.000 0.000 0.311 589 V C -0.583 175.274 176.094 -0.395 0.000 1.073 589 V CA -1.128 61.001 62.300 -0.286 0.000 0.921 589 V CB 1.869 33.417 31.823 -0.458 0.000 1.009 589 V HN 0.792 nan 8.190 nan 0.000 0.426 590 K N 3.592 123.695 120.400 -0.495 0.000 2.281 590 K HA 0.468 4.788 4.320 0.000 0.000 0.272 590 K C -1.233 175.085 176.600 -0.470 0.000 1.048 590 K CA -0.626 55.268 56.287 -0.655 0.000 0.898 590 K CB 0.570 32.551 32.500 -0.865 0.000 1.128 590 K HN 0.676 nan 8.250 nan 0.000 0.460 591 F N 4.667 124.461 119.950 -0.261 0.000 2.571 591 F HA -0.017 4.510 4.527 0.000 0.000 0.384 591 F C 1.526 177.192 175.800 -0.223 0.000 1.058 591 F CA -0.165 57.696 58.000 -0.231 0.000 1.200 591 F CB 0.255 39.065 39.000 -0.316 0.000 1.077 591 F HN 0.588 nan 8.300 nan 0.000 0.558 592 I N 3.573 124.146 120.570 0.004 0.000 2.676 592 I HA -0.140 4.030 4.170 0.000 0.000 0.259 592 I C 2.017 178.113 176.117 -0.036 0.000 1.194 592 I CA 1.757 63.038 61.300 -0.032 0.000 1.473 592 I CB -1.278 36.717 38.000 -0.009 0.000 1.096 592 I HN 0.716 nan 8.210 nan 0.000 0.443 593 D N -1.727 118.645 120.400 -0.047 0.000 2.077 593 D HA -0.232 4.408 4.640 0.000 0.000 0.193 593 D C 1.754 177.982 176.300 -0.119 0.000 0.989 593 D CA 2.137 56.079 54.000 -0.097 0.000 0.831 593 D CB -0.845 39.848 40.800 -0.178 0.000 0.979 593 D HN 0.339 nan 8.370 nan 0.000 0.449 594 Y N -1.406 118.796 120.300 -0.163 0.000 2.557 594 Y HA 0.511 5.061 4.550 0.000 0.000 0.247 594 Y C 2.278 178.124 175.900 -0.090 0.000 1.164 594 Y CA -0.510 57.505 58.100 -0.141 0.000 1.218 594 Y CB 0.380 38.716 38.460 -0.207 0.000 1.210 594 Y HN 0.867 nan 8.280 nan 0.000 0.529 595 G N 1.719 110.467 108.800 -0.085 0.000 2.179 595 G HA2 -0.338 3.622 3.960 0.000 0.000 0.257 595 G HA3 -0.338 3.622 3.960 0.000 0.000 0.257 595 G C -0.210 174.641 174.900 -0.082 0.000 1.010 595 G CA 0.438 45.484 45.100 -0.090 0.000 0.736 595 G HN 0.718 nan 8.290 nan 0.000 0.513 596 N N -0.478 118.199 118.700 -0.038 0.000 2.444 596 N HA 0.506 5.246 4.740 0.000 0.000 0.271 596 N C -0.303 175.240 175.510 0.056 0.000 1.069 596 N CA -0.895 52.203 53.050 0.081 0.000 0.965 596 N CB 0.681 39.242 38.487 0.124 0.000 1.092 596 N HN 0.200 nan 8.380 nan 0.000 0.476 597 Y N 0.879 121.240 120.300 0.102 0.000 2.377 597 Y HA 0.268 4.818 4.550 0.000 0.000 0.330 597 Y C 0.434 176.419 175.900 0.142 0.000 1.108 597 Y CA 0.168 58.311 58.100 0.071 0.000 1.308 597 Y CB 0.749 39.231 38.460 0.038 0.000 1.216 597 Y HN 0.442 nan 8.280 nan 0.000 0.518 598 E N 1.897 122.236 120.200 0.232 0.000 2.356 598 E HA 0.153 4.503 4.350 0.000 0.000 0.275 598 E C -1.346 175.344 176.600 0.150 0.000 0.904 598 E CA -0.965 55.596 56.400 0.269 0.000 0.757 598 E CB 2.453 32.462 29.700 0.515 0.000 1.232 598 E HN 0.635 nan 8.360 nan 0.000 0.442 599 E N 1.737 122.015 120.200 0.129 0.000 2.229 599 E HA 0.363 4.713 4.350 0.000 0.000 0.283 599 E C -0.640 176.016 176.600 0.093 0.000 1.030 599 E CA -0.566 55.882 56.400 0.080 0.000 0.836 599 E CB 1.080 30.811 29.700 0.050 0.000 1.068 599 E HN 0.325 nan 8.360 nan 0.000 0.401 600 V N 2.195 122.147 119.914 0.064 0.000 2.914 600 V HA 0.487 4.607 4.120 0.000 0.000 0.314 600 V C -0.297 175.827 176.094 0.050 0.000 1.084 600 V CA -1.122 61.227 62.300 0.082 0.000 0.963 600 V CB 1.473 33.350 31.823 0.089 0.000 1.025 600 V HN 0.657 nan 8.190 nan 0.000 0.432 601 L N 3.105 124.367 121.223 0.065 0.000 2.456 601 L HA 0.210 4.550 4.340 0.000 0.000 0.272 601 L C 1.510 178.426 176.870 0.077 0.000 1.189 601 L CA -0.151 54.725 54.840 0.060 0.000 0.846 601 L CB 0.835 42.935 42.059 0.068 0.000 1.111 601 L HN 0.757 nan 8.230 nan 0.000 0.475 602 L N 1.650 122.920 121.223 0.079 0.000 2.275 602 L HA -0.163 4.177 4.340 0.000 0.000 0.215 602 L C 2.403 179.381 176.870 0.179 0.000 1.119 602 L CA 1.165 56.075 54.840 0.117 0.000 0.790 602 L CB -0.326 41.832 42.059 0.164 0.000 0.919 602 L HN 0.875 nan 8.230 nan 0.000 0.443 603 S N -1.579 114.212 115.700 0.152 0.000 2.522 603 S HA -0.019 4.451 4.470 0.000 0.000 0.227 603 S C 1.213 175.933 174.600 0.200 0.000 0.986 603 S CA 0.355 58.652 58.200 0.162 0.000 0.929 603 S CB -0.189 63.084 63.200 0.121 0.000 0.769 603 S HN 0.378 nan 8.310 nan 0.000 0.529 604 N N 1.726 120.554 118.700 0.212 0.000 2.321 604 N HA 0.400 5.140 4.740 0.000 0.000 0.242 604 N C -0.140 175.604 175.510 0.390 0.000 1.141 604 N CA -0.143 53.095 53.050 0.314 0.000 0.864 604 N CB 0.526 39.141 38.487 0.214 0.000 1.100 604 N HN 0.749 nan 8.380 nan 0.000 0.510 605 I N -4.451 116.281 120.570 0.271 0.000 3.002 605 I HA 0.917 5.087 4.170 0.000 0.000 0.310 605 I C -0.380 175.884 176.117 0.246 0.000 1.087 605 I CA -0.955 60.462 61.300 0.196 0.000 1.017 605 I CB 1.866 39.804 38.000 -0.103 0.000 1.226 605 I HN -0.208 nan 8.210 nan 0.000 0.443 606 K N 2.506 123.056 120.400 0.249 0.000 2.625 606 K HA 0.740 5.060 4.320 0.000 0.000 0.284 606 K C -3.327 173.475 176.600 0.337 0.000 0.984 606 K CA -1.011 55.457 56.287 0.301 0.000 0.865 606 K CB 0.603 33.114 32.500 0.019 0.000 1.468 606 K HN 0.647 nan 8.250 nan 0.000 0.407 607 P HA 0.000 nan 4.420 nan 0.000 0.000 607 P CA 0.000 63.228 63.100 0.214 0.000 0.000 607 P CB 0.000 31.745 31.700 0.075 0.000 0.000