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 1ngm_1_J DATA FIRST_RESID 454 DATA SEQUENCE KVSDDPDNLE DVDDEELNAH LLNEEASKLK ERIWIGLNAD FLLEQESKRL DATA SEQUENCE KQE 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 454 K HA 0.000 nan 4.320 nan 0.000 0.191 454 K C 0.000 176.597 176.600 -0.005 0.000 0.988 454 K CA 0.000 56.284 56.287 -0.004 0.000 0.838 454 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 455 V N 2.462 122.373 119.914 -0.006 0.000 2.583 455 V HA 0.558 4.678 4.120 -0.000 0.000 0.287 455 V C 0.011 176.100 176.094 -0.007 0.000 1.051 455 V CA 0.243 62.538 62.300 -0.008 0.000 1.010 455 V CB 1.364 33.181 31.823 -0.009 0.000 0.988 455 V HN 0.794 nan 8.190 nan 0.000 0.478 456 S N 3.796 119.492 115.700 -0.008 0.000 2.549 456 S HA 0.085 4.555 4.470 -0.000 0.000 0.286 456 S C 0.709 175.304 174.600 -0.008 0.000 1.314 456 S CA 0.054 58.250 58.200 -0.008 0.000 1.062 456 S CB 0.462 63.657 63.200 -0.008 0.000 0.865 456 S HN 0.948 nan 8.310 nan 0.000 0.498 457 D N 1.783 122.179 120.400 -0.007 0.000 2.350 457 D HA 0.041 4.681 4.640 -0.000 0.000 0.213 457 D C -0.046 176.250 176.300 -0.007 0.000 1.031 457 D CA 0.146 54.142 54.000 -0.007 0.000 0.861 457 D CB -0.120 40.677 40.800 -0.006 0.000 0.926 457 D HN 0.652 nan 8.370 nan 0.000 0.520 458 D N 1.888 122.284 120.400 -0.007 0.000 2.819 458 D HA -0.098 4.542 4.640 -0.000 0.000 0.236 458 D C -1.178 175.117 176.300 -0.008 0.000 1.181 458 D CA -0.609 53.387 54.000 -0.007 0.000 0.855 458 D CB 1.387 42.182 40.800 -0.007 0.000 1.146 458 D HN 0.122 nan 8.370 nan 0.000 0.540 459 P HA -0.036 nan 4.420 nan 0.000 0.220 459 P C 0.611 177.906 177.300 -0.008 0.000 1.152 459 P CA 0.626 63.722 63.100 -0.008 0.000 0.812 459 P CB 0.668 32.364 31.700 -0.006 0.000 0.792 460 D N -0.950 119.445 120.400 -0.008 0.000 2.379 460 D HA 0.017 4.657 4.640 -0.000 0.000 0.218 460 D C 0.425 176.720 176.300 -0.009 0.000 1.006 460 D CA 0.556 54.551 54.000 -0.008 0.000 0.893 460 D CB -0.156 40.641 40.800 -0.006 0.000 1.019 460 D HN 0.131 nan 8.370 nan 0.000 0.503 461 N N 0.776 119.471 118.700 -0.008 0.000 3.044 461 N HA 0.106 4.846 4.740 -0.000 0.000 0.254 461 N C -0.092 175.412 175.510 -0.010 0.000 1.253 461 N CA -0.121 52.924 53.050 -0.009 0.000 0.944 461 N CB 0.387 38.870 38.487 -0.007 0.000 1.217 461 N HN -0.202 nan 8.380 nan 0.000 0.498 462 L N 1.612 122.828 121.223 -0.012 0.000 2.645 462 L HA 0.119 4.459 4.340 -0.000 0.000 0.235 462 L C 1.583 178.443 176.870 -0.015 0.000 1.150 462 L CA 0.643 55.474 54.840 -0.015 0.000 0.911 462 L CB -0.641 41.407 42.059 -0.018 0.000 1.077 462 L HN 0.558 nan 8.230 nan 0.000 0.438 463 E N 0.172 120.365 120.200 -0.012 0.000 2.331 463 E HA -0.227 4.123 4.350 -0.000 0.000 0.199 463 E C 1.370 177.963 176.600 -0.011 0.000 1.008 463 E CA 1.137 57.531 56.400 -0.011 0.000 0.843 463 E CB -0.033 29.662 29.700 -0.009 0.000 0.761 463 E HN 0.693 nan 8.360 nan 0.000 0.507 464 D N 1.092 121.485 120.400 -0.012 0.000 2.178 464 D HA -0.134 4.506 4.640 -0.000 0.000 0.202 464 D C 2.041 178.333 176.300 -0.014 0.000 0.974 464 D CA 1.506 55.499 54.000 -0.011 0.000 0.841 464 D CB -0.274 40.520 40.800 -0.010 0.000 0.953 464 D HN 0.272 nan 8.370 nan 0.000 0.478 465 V N -1.579 118.324 119.914 -0.019 0.000 3.129 465 V HA 0.010 4.130 4.120 -0.000 0.000 0.259 465 V C 0.600 176.679 176.094 -0.025 0.000 1.116 465 V CA 0.212 62.497 62.300 -0.024 0.000 1.127 465 V CB -0.734 31.069 31.823 -0.033 0.000 0.742 465 V HN -0.192 nan 8.190 nan 0.000 0.474 466 D N 2.882 123.270 120.400 -0.020 0.000 2.520 466 D HA 0.230 4.870 4.640 -0.000 0.000 0.243 466 D C -0.099 176.195 176.300 -0.010 0.000 1.160 466 D CA 1.445 55.436 54.000 -0.016 0.000 0.877 466 D CB 0.497 41.290 40.800 -0.011 0.000 1.150 466 D HN 0.992 nan 8.370 nan 0.000 0.494 467 D N -0.519 119.878 120.400 -0.006 0.000 2.639 467 D HA 0.092 4.732 4.640 -0.000 0.000 0.271 467 D C 0.609 176.916 176.300 0.011 0.000 1.254 467 D CA -0.695 53.306 54.000 0.001 0.000 0.810 467 D CB 0.846 41.646 40.800 -0.000 0.000 1.351 467 D HN 0.112 nan 8.370 nan 0.000 0.427 468 E N -0.485 119.723 120.200 0.014 0.000 2.153 468 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 468 E C 1.226 177.847 176.600 0.035 0.000 0.988 468 E CA 0.991 57.404 56.400 0.020 0.000 0.811 468 E CB 0.165 29.874 29.700 0.015 0.000 0.746 468 E HN 0.473 nan 8.360 nan 0.000 0.466 469 E N 0.460 120.684 120.200 0.041 0.000 2.033 469 E HA -0.227 4.123 4.350 -0.000 0.000 0.199 469 E C 2.259 178.939 176.600 0.134 0.000 1.011 469 E CA 1.109 57.553 56.400 0.074 0.000 0.815 469 E CB -0.264 29.477 29.700 0.068 0.000 0.755 469 E HN 0.217 nan 8.360 nan 0.000 0.451 470 L N 1.341 122.614 121.223 0.082 0.000 2.275 470 L HA -0.128 4.212 4.340 -0.000 0.000 0.215 470 L C 1.741 178.660 176.870 0.082 0.000 1.119 470 L CA 1.559 56.423 54.840 0.040 0.000 0.790 470 L CB -0.356 41.664 42.059 -0.066 0.000 0.919 470 L HN 0.027 nan 8.230 nan 0.000 0.443 471 N N -0.416 118.323 118.700 0.066 0.000 2.216 471 N HA -0.076 4.664 4.740 -0.000 0.000 0.183 471 N C 1.742 177.295 175.510 0.072 0.000 1.017 471 N CA 1.074 54.157 53.050 0.053 0.000 0.861 471 N CB -0.143 38.362 38.487 0.030 0.000 0.986 471 N HN 0.467 nan 8.380 nan 0.000 0.428 472 A N -0.833 122.035 122.820 0.080 0.000 2.209 472 A HA -0.097 4.223 4.320 -0.000 0.000 0.212 472 A C 1.465 179.075 177.584 0.043 0.000 1.158 472 A CA 0.702 52.767 52.037 0.047 0.000 0.742 472 A CB -0.728 18.285 19.000 0.022 0.000 0.790 472 A HN 0.467 nan 8.150 nan 0.000 0.472 473 H N -0.770 118.297 119.070 -0.005 0.000 2.524 473 H HA 0.096 4.652 4.556 -0.000 0.000 0.282 473 H C -0.260 175.063 175.328 -0.008 0.000 1.016 473 H CA 0.592 56.637 56.048 -0.006 0.000 1.270 473 H CB 0.079 29.837 29.762 -0.006 0.000 1.394 473 H HN 0.354 nan 8.280 nan 0.000 0.568 474 L N 2.020 123.300 121.223 0.094 0.000 2.275 474 L HA 0.219 4.559 4.340 -0.000 0.000 0.288 474 L C 0.046 176.926 176.870 0.017 0.000 1.046 474 L CA -0.342 54.525 54.840 0.045 0.000 0.805 474 L CB 1.727 43.806 42.059 0.034 0.000 1.193 474 L HN -0.064 nan 8.230 nan 0.000 0.426 475 L N 2.669 123.894 121.223 0.004 0.000 2.467 475 L HA 0.100 4.440 4.340 -0.000 0.000 0.270 475 L C 0.531 177.399 176.870 -0.002 0.000 1.205 475 L CA -0.346 54.491 54.840 -0.005 0.000 0.828 475 L CB 0.223 42.276 42.059 -0.009 0.000 1.101 475 L HN 0.736 nan 8.230 nan 0.000 0.479 476 N N -0.003 118.696 118.700 -0.003 0.000 2.418 476 N HA 0.069 4.809 4.740 -0.000 0.000 0.283 476 N C 0.553 176.061 175.510 -0.003 0.000 1.267 476 N CA -0.564 52.484 53.050 -0.002 0.000 0.975 476 N CB 0.394 38.881 38.487 -0.001 0.000 1.167 476 N HN 0.488 nan 8.380 nan 0.000 0.581 477 E N -0.099 120.099 120.200 -0.002 0.000 2.013 477 E HA -0.264 4.086 4.350 -0.000 0.000 0.202 477 E C 1.291 177.890 176.600 -0.001 0.000 1.018 477 E CA 1.407 57.806 56.400 -0.003 0.000 0.834 477 E CB -0.313 29.387 29.700 -0.001 0.000 0.770 477 E HN 0.707 nan 8.360 nan 0.000 0.459 478 E N -0.123 120.077 120.200 0.001 0.000 2.130 478 E HA -0.214 4.136 4.350 -0.000 0.000 0.196 478 E C 1.912 178.515 176.600 0.004 0.000 0.998 478 E CA 0.933 57.335 56.400 0.003 0.000 0.806 478 E CB -0.039 29.663 29.700 0.003 0.000 0.738 478 E HN 0.214 nan 8.360 nan 0.000 0.459 479 A N 0.293 123.114 122.820 0.002 0.000 1.902 479 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 479 A C 2.287 179.873 177.584 0.003 0.000 1.181 479 A CA 1.898 53.936 52.037 0.001 0.000 0.623 479 A CB -0.546 18.452 19.000 -0.003 0.000 0.818 479 A HN 0.251 nan 8.150 nan 0.000 0.443 480 S N -1.042 114.657 115.700 -0.001 0.000 2.377 480 S HA -0.098 4.372 4.470 -0.000 0.000 0.223 480 S C 2.049 176.651 174.600 0.003 0.000 1.030 480 S CA 1.571 59.768 58.200 -0.005 0.000 0.970 480 S CB -0.248 62.941 63.200 -0.017 0.000 0.830 480 S HN 0.531 nan 8.310 nan 0.000 0.473 481 K N 0.457 120.860 120.400 0.006 0.000 2.113 481 K HA -0.097 4.223 4.320 -0.000 0.000 0.208 481 K C 1.940 178.557 176.600 0.028 0.000 1.047 481 K CA 1.321 57.617 56.287 0.015 0.000 0.928 481 K CB -0.331 32.176 32.500 0.013 0.000 0.716 481 K HN 0.278 nan 8.250 nan 0.000 0.446 482 L N 1.533 122.771 121.223 0.025 0.000 1.994 482 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 482 L C 2.037 178.937 176.870 0.051 0.000 1.071 482 L CA 1.891 56.751 54.840 0.033 0.000 0.745 482 L CB -0.415 41.659 42.059 0.024 0.000 0.892 482 L HN 0.031 nan 8.230 nan 0.000 0.431 483 K N -0.737 119.692 120.400 0.049 0.000 2.211 483 K HA -0.263 4.057 4.320 -0.000 0.000 0.204 483 K C 2.088 178.766 176.600 0.129 0.000 1.047 483 K CA 1.708 58.041 56.287 0.077 0.000 0.935 483 K CB -0.072 32.455 32.500 0.045 0.000 0.728 483 K HN 0.549 nan 8.250 nan 0.000 0.452 484 E N 0.192 120.450 120.200 0.096 0.000 2.158 484 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 484 E C 2.054 178.756 176.600 0.170 0.000 0.982 484 E CA 0.471 56.955 56.400 0.140 0.000 0.823 484 E CB 0.121 29.862 29.700 0.069 0.000 0.766 484 E HN 0.169 nan 8.360 nan 0.000 0.468 485 R N 0.363 120.929 120.500 0.110 0.000 2.073 485 R HA -0.123 4.217 4.340 -0.000 0.000 0.234 485 R C 2.298 178.656 176.300 0.097 0.000 1.134 485 R CA 1.671 57.825 56.100 0.089 0.000 0.952 485 R CB -0.249 30.085 30.300 0.057 0.000 0.850 485 R HN 0.275 nan 8.270 nan 0.000 0.433 486 I N -1.201 119.430 120.570 0.103 0.000 2.439 486 I HA -0.235 3.935 4.170 -0.000 0.000 0.251 486 I C 2.090 178.273 176.117 0.110 0.000 1.139 486 I CA 0.836 62.188 61.300 0.085 0.000 1.438 486 I CB -0.336 37.708 38.000 0.073 0.000 1.085 486 I HN 0.310 nan 8.210 nan 0.000 0.427 487 W N 1.878 123.185 121.300 0.013 0.000 2.378 487 W HA -0.144 4.516 4.660 -0.000 0.000 0.313 487 W C 2.356 178.894 176.519 0.032 0.000 1.197 487 W CA 1.620 58.975 57.345 0.017 0.000 1.304 487 W CB -0.275 29.194 29.460 0.016 0.000 1.148 487 W HN -0.054 nan 8.180 nan 0.000 0.494 488 I N 0.586 121.320 120.570 0.275 0.000 2.143 488 I HA -0.363 3.807 4.170 -0.000 0.000 0.245 488 I C 2.580 178.665 176.117 -0.052 0.000 1.068 488 I CA 1.882 63.250 61.300 0.112 0.000 1.326 488 I CB -1.324 36.766 38.000 0.149 0.000 1.028 488 I HN 0.207 nan 8.210 nan 0.000 0.412 489 G N 0.666 109.449 108.800 -0.028 0.000 2.433 489 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.216 489 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.216 489 G C 1.687 176.519 174.900 -0.112 0.000 1.186 489 G CA 0.566 45.636 45.100 -0.049 0.000 0.779 489 G HN 0.286 nan 8.290 nan 0.000 0.543 490 L N 0.581 121.706 121.223 -0.163 0.000 2.127 490 L HA -0.070 4.270 4.340 -0.000 0.000 0.211 490 L C 1.683 178.378 176.870 -0.292 0.000 1.089 490 L CA 1.070 55.782 54.840 -0.213 0.000 0.757 490 L CB -0.134 41.783 42.059 -0.236 0.000 0.899 490 L HN 0.273 nan 8.230 nan 0.000 0.434 491 N N -0.877 117.558 118.700 -0.442 0.000 2.234 491 N HA 0.166 4.906 4.740 -0.000 0.000 0.227 491 N C 1.499 176.903 175.510 -0.177 0.000 1.151 491 N CA 0.637 53.441 53.050 -0.411 0.000 0.865 491 N CB 0.729 38.701 38.487 -0.858 0.000 1.066 491 N HN 0.156 nan 8.380 nan 0.000 0.515 492 A N 1.300 124.041 122.820 -0.131 0.000 1.986 492 A HA -0.229 4.091 4.320 -0.000 0.000 0.220 492 A C 1.781 179.346 177.584 -0.031 0.000 1.171 492 A CA 1.488 53.490 52.037 -0.059 0.000 0.640 492 A CB -0.224 18.748 19.000 -0.046 0.000 0.811 492 A HN 0.087 nan 8.150 nan 0.000 0.451 493 D N -0.827 119.559 120.400 -0.024 0.000 2.240 493 D HA -0.215 4.425 4.640 -0.000 0.000 0.204 493 D C 1.592 177.911 176.300 0.032 0.000 1.018 493 D CA 1.825 55.827 54.000 0.003 0.000 0.887 493 D CB -0.740 40.067 40.800 0.011 0.000 1.087 493 D HN 0.453 nan 8.370 nan 0.000 0.464 494 F N 0.779 120.678 119.950 -0.086 0.000 2.176 494 F HA -0.215 4.312 4.527 0.000 0.000 0.301 494 F C 2.106 177.887 175.800 -0.033 0.000 1.071 494 F CA 1.262 59.227 58.000 -0.058 0.000 1.289 494 F CB -0.234 38.723 39.000 -0.072 0.000 1.028 494 F HN -0.010 nan 8.300 nan 0.000 0.494 495 L N -0.469 120.693 121.223 -0.102 0.000 2.217 495 L HA -0.144 4.196 4.340 -0.000 0.000 0.211 495 L C 2.321 179.093 176.870 -0.163 0.000 1.107 495 L CA 0.607 55.346 54.840 -0.168 0.000 0.783 495 L CB -0.449 41.623 42.059 0.021 0.000 0.919 495 L HN 0.249 nan 8.230 nan 0.000 0.442 496 L N -0.705 120.449 121.223 -0.115 0.000 2.109 496 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 496 L C 2.442 179.240 176.870 -0.119 0.000 1.086 496 L CA 1.201 55.988 54.840 -0.089 0.000 0.760 496 L CB -0.170 41.857 42.059 -0.054 0.000 0.910 496 L HN 0.197 nan 8.230 nan 0.000 0.437 497 E N -0.792 119.313 120.200 -0.159 0.000 2.106 497 E HA -0.265 4.085 4.350 -0.000 0.000 0.192 497 E C 2.069 178.532 176.600 -0.229 0.000 0.984 497 E CA 0.800 57.103 56.400 -0.162 0.000 0.806 497 E CB 0.131 29.750 29.700 -0.134 0.000 0.750 497 E HN 0.292 nan 8.360 nan 0.000 0.458 498 Q N 0.372 119.935 119.800 -0.395 0.000 2.369 498 Q HA -0.118 4.222 4.340 -0.000 0.000 0.206 498 Q C 1.650 177.534 176.000 -0.193 0.000 0.963 498 Q CA 0.851 56.425 55.803 -0.381 0.000 0.894 498 Q CB 0.240 28.591 28.738 -0.645 0.000 0.965 498 Q HN 0.198 nan 8.270 nan 0.000 0.475 499 E N -1.389 118.719 120.200 -0.152 0.000 2.318 499 E HA -0.044 4.306 4.350 -0.000 0.000 0.193 499 E C 1.499 178.057 176.600 -0.070 0.000 0.998 499 E CA 0.616 56.965 56.400 -0.086 0.000 0.859 499 E CB 0.143 29.804 29.700 -0.065 0.000 0.812 499 E HN 0.223 nan 8.360 nan 0.000 0.492 500 S N 0.677 116.328 115.700 -0.082 0.000 2.362 500 S HA -0.073 4.397 4.470 -0.000 0.000 0.221 500 S C 1.942 176.511 174.600 -0.051 0.000 1.032 500 S CA 1.090 59.255 58.200 -0.059 0.000 0.973 500 S CB -0.128 63.038 63.200 -0.057 0.000 0.849 500 S HN 0.221 nan 8.310 nan 0.000 0.465 501 K N 0.482 120.844 120.400 -0.063 0.000 2.281 501 K HA -0.058 4.262 4.320 -0.000 0.000 0.203 501 K C 2.075 178.653 176.600 -0.036 0.000 1.046 501 K CA 0.950 57.210 56.287 -0.045 0.000 0.938 501 K CB -0.057 32.413 32.500 -0.051 0.000 0.737 501 K HN 0.166 nan 8.250 nan 0.000 0.458 502 R N 0.139 120.613 120.500 -0.043 0.000 2.299 502 R HA 0.094 4.434 4.340 -0.000 0.000 0.197 502 R C 1.783 178.070 176.300 -0.023 0.000 0.971 502 R CA 0.139 56.221 56.100 -0.030 0.000 1.030 502 R CB 0.131 30.410 30.300 -0.034 0.000 0.932 502 R HN 0.174 nan 8.270 nan 0.000 0.477 503 L N 0.025 121.233 121.223 -0.024 0.000 2.127 503 L HA -0.033 4.307 4.340 -0.000 0.000 0.203 503 L C 1.751 178.612 176.870 -0.014 0.000 1.080 503 L CA 1.034 55.863 54.840 -0.018 0.000 0.768 503 L CB -0.021 42.027 42.059 -0.019 0.000 0.924 503 L HN 0.020 nan 8.230 nan 0.000 0.444 504 K N -0.085 120.306 120.400 -0.014 0.000 2.362 504 K HA -0.136 4.184 4.320 -0.000 0.000 0.200 504 K C 1.802 178.397 176.600 -0.008 0.000 1.046 504 K CA 0.912 57.193 56.287 -0.010 0.000 0.952 504 K CB -0.076 32.418 32.500 -0.009 0.000 0.753 504 K HN 0.501 nan 8.250 nan 0.000 0.466 505 Q N 0.486 120.281 119.800 -0.009 0.000 2.435 505 Q HA -0.013 4.327 4.340 -0.000 0.000 0.207 505 Q C 0.305 176.302 176.000 -0.006 0.000 0.956 505 Q CA 0.381 56.180 55.803 -0.007 0.000 0.917 505 Q CB 0.261 28.995 28.738 -0.007 0.000 0.997 505 Q HN 0.373 nan 8.270 nan 0.000 0.497 506 E N 0.000 120.196 120.200 -0.007 0.000 0.000 506 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 506 E CA 0.000 56.396 56.400 -0.006 0.000 0.000 506 E CB 0.000 29.696 29.700 -0.007 0.000 0.000 506 E HN 0.000 nan 8.360 nan 0.000 0.000