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 2jmf_1_A DATA FIRST_RESID 515 DATA SEQUENCE VSLINEGPLP PGWEIRYTAA GERFFVDHNT RRTTFEDPRP GAP 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 515 V HA 0.000 4.118 4.120 -0.004 0.000 0.244 515 V C 0.000 176.087 176.094 -0.011 0.000 1.182 515 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 515 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 516 S N 1.351 117.042 115.700 -0.015 0.000 2.440 516 S HA -0.161 4.300 4.470 -0.016 0.000 0.240 516 S C 0.372 174.955 174.600 -0.028 0.000 1.014 516 S CA 2.638 60.826 58.200 -0.020 0.000 0.980 516 S CB -0.114 63.073 63.200 -0.022 0.000 0.775 516 S HN 0.052 8.354 8.310 -0.014 0.000 0.499 517 L N -7.977 113.226 121.223 -0.034 0.000 3.429 517 L HA 0.314 4.627 4.340 -0.045 0.000 0.311 517 L C -0.829 176.021 176.870 -0.033 0.000 1.274 517 L CA -0.026 54.785 54.840 -0.048 0.000 1.037 517 L CB 0.673 42.682 42.059 -0.084 0.000 1.433 517 L HN -0.395 7.778 8.230 -0.029 0.040 0.614 518 I N -0.826 119.734 120.570 -0.016 0.000 4.592 518 I HA 0.081 4.251 4.170 -0.001 0.000 0.329 518 I C 0.696 176.816 176.117 0.004 0.000 1.309 518 I CA 0.716 62.013 61.300 -0.004 0.000 1.243 518 I CB 1.753 39.750 38.000 -0.004 0.000 1.241 518 I HN 0.102 8.186 8.210 -0.016 0.117 0.434 519 N N -0.462 118.239 118.700 0.002 0.000 2.235 519 N HA 0.015 4.761 4.740 0.010 0.000 0.231 519 N C -0.104 175.411 175.510 0.008 0.000 1.177 519 N CA -0.060 52.994 53.050 0.007 0.000 0.874 519 N CB 0.570 39.059 38.487 0.004 0.000 1.097 519 N HN -0.328 8.050 8.380 -0.003 0.000 0.518 520 E N 0.373 120.578 120.200 0.009 0.000 2.585 520 E HA 0.008 4.364 4.350 0.009 0.000 0.256 520 E C 0.826 177.439 176.600 0.021 0.000 1.383 520 E CA 0.156 56.564 56.400 0.013 0.000 1.029 520 E CB 0.736 30.444 29.700 0.012 0.000 1.044 520 E HN -0.276 8.019 8.360 0.007 0.069 0.595 521 G N -0.274 108.540 108.800 0.024 0.000 2.732 521 G HA2 -0.029 3.945 3.960 0.023 0.000 0.244 521 G HA3 -0.029 3.947 3.960 0.027 0.000 0.244 521 G C -1.424 173.497 174.900 0.036 0.000 1.226 521 G CA -1.049 44.068 45.100 0.027 0.000 0.860 521 G HN 0.026 8.330 8.290 0.022 0.000 0.583 522 P HA 0.088 4.534 4.420 0.043 0.000 0.272 522 P C -0.330 177.002 177.300 0.054 0.000 1.223 522 P CA -0.300 62.825 63.100 0.043 0.000 0.784 522 P CB 0.794 32.517 31.700 0.038 0.000 0.923 523 L N 0.293 121.556 121.223 0.065 0.000 2.453 523 L HA 0.385 4.775 4.340 0.083 0.000 0.261 523 L C -0.975 175.951 176.870 0.092 0.000 1.179 523 L CA -1.964 52.926 54.840 0.084 0.000 0.813 523 L CB -0.827 41.289 42.059 0.096 0.000 1.110 523 L HN -0.251 8.017 8.230 0.063 0.000 0.466 524 P HA 0.270 4.739 4.420 0.082 0.000 0.272 524 P C -1.826 175.594 177.300 0.200 0.000 1.230 524 P CA -1.503 61.669 63.100 0.119 0.000 0.788 524 P CB -0.576 31.155 31.700 0.052 0.000 0.949 525 P HA -0.100 4.401 4.420 0.136 0.000 0.275 525 P C 0.222 177.655 177.300 0.221 0.000 1.276 525 P CA 0.251 63.462 63.100 0.184 0.000 0.782 525 P CB -0.898 30.884 31.700 0.138 0.000 0.851 526 G N 2.753 111.632 108.800 0.131 0.000 2.198 526 G HA2 -0.394 3.592 3.960 0.043 0.000 0.260 526 G HA3 -0.394 3.548 3.960 -0.031 0.000 0.260 526 G C -1.527 173.318 174.900 -0.092 0.000 1.025 526 G CA 0.110 45.224 45.100 0.024 0.000 0.769 526 G HN 0.479 8.843 8.290 0.123 0.000 0.507 527 W N -2.744 118.533 121.300 -0.040 0.000 2.820 527 W HA 0.402 5.072 4.660 -0.172 -0.114 0.350 527 W C -1.398 175.047 176.519 -0.123 0.000 1.116 527 W CA -1.321 55.970 57.345 -0.090 0.000 1.146 527 W CB 2.731 32.199 29.460 0.014 0.000 1.433 527 W HN -0.866 7.450 8.180 0.281 0.032 0.561 528 E N -0.474 119.806 120.200 0.133 0.000 2.312 528 E HA 0.340 4.758 4.350 0.114 0.000 0.267 528 E C -2.067 174.607 176.600 0.123 0.000 0.894 528 E CA -1.858 54.589 56.400 0.079 0.000 0.773 528 E CB 3.592 33.267 29.700 -0.043 0.000 1.241 528 E HN 0.660 9.153 8.360 0.222 0.000 0.432 529 I N 2.128 122.706 120.570 0.012 0.000 2.548 529 I HA 0.711 4.871 4.170 -0.314 -0.177 0.287 529 I C -0.509 175.481 176.117 -0.211 0.000 1.103 529 I CA -0.862 60.302 61.300 -0.227 0.000 1.049 529 I CB 2.913 40.699 38.000 -0.357 0.000 1.232 529 I HN 0.318 8.557 8.210 0.048 0.000 0.429 530 R N 4.933 125.255 120.500 -0.296 0.000 2.867 530 R HA 0.407 4.786 4.340 0.065 0.000 0.268 530 R C -2.320 173.824 176.300 -0.260 0.000 1.014 530 R CA -1.692 54.341 56.100 -0.113 0.000 0.946 530 R CB 4.430 34.752 30.300 0.037 0.000 1.208 530 R HN 0.710 8.769 8.270 -0.350 0.000 0.477 531 Y N -0.636 119.702 120.300 0.064 0.000 2.349 531 Y HA 0.676 5.470 4.550 0.093 -0.189 0.324 531 Y C 0.678 176.635 175.900 0.096 0.000 1.005 531 Y CA -1.368 56.775 58.100 0.071 0.000 1.240 531 Y CB 1.320 39.788 38.460 0.013 0.000 1.117 531 Y HN 0.304 8.775 8.280 0.318 0.000 0.463 532 T N 0.640 115.359 114.554 0.275 0.000 2.849 532 T HA 0.244 4.676 4.350 0.136 0.000 0.284 532 T C 1.453 176.240 174.700 0.145 0.000 1.004 532 T CA -1.761 60.452 62.100 0.188 0.000 1.021 532 T CB 2.253 71.239 68.868 0.196 0.000 1.013 532 T HN 0.404 8.846 8.240 0.336 0.000 0.527 533 A N 2.753 125.629 122.820 0.094 0.000 2.125 533 A HA -0.263 4.096 4.320 0.064 0.000 0.219 533 A C 0.722 178.345 177.584 0.065 0.000 1.156 533 A CA 2.258 54.336 52.037 0.067 0.000 0.671 533 A CB -0.979 18.048 19.000 0.044 0.000 0.794 533 A HN 0.637 8.833 8.150 0.077 0.000 0.459 534 A N -1.899 120.970 122.820 0.082 0.000 2.172 534 A HA -0.119 4.233 4.320 0.052 0.000 0.216 534 A C 0.541 178.167 177.584 0.070 0.000 1.154 534 A CA -0.059 52.023 52.037 0.075 0.000 0.701 534 A CB -0.351 18.707 19.000 0.096 0.000 0.789 534 A HN -0.181 7.983 8.150 0.101 0.048 0.465 535 G N -3.057 105.794 108.800 0.085 0.000 2.165 535 G HA2 -0.348 3.661 3.960 0.081 0.000 0.226 535 G HA3 -0.348 3.640 3.960 0.046 0.000 0.226 535 G C -0.923 174.014 174.900 0.062 0.000 1.035 535 G CA -0.085 45.057 45.100 0.071 0.000 0.744 535 G HN -0.270 7.913 8.290 0.106 0.171 0.501 536 E N -1.206 119.046 120.200 0.087 0.000 2.336 536 E HA 0.381 4.674 4.350 -0.095 0.000 0.267 536 E C -2.245 174.300 176.600 -0.092 0.000 0.906 536 E CA -2.017 54.358 56.400 -0.041 0.000 0.781 536 E CB 3.751 33.407 29.700 -0.074 0.000 1.261 536 E HN -0.738 7.715 8.360 0.155 0.000 0.436 537 R N 1.783 122.037 120.500 -0.411 0.000 2.637 537 R HA 0.820 5.097 4.340 -0.422 -0.191 0.291 537 R C -1.369 174.467 176.300 -0.773 0.000 0.963 537 R CA -0.901 54.882 56.100 -0.529 0.000 0.901 537 R CB 2.366 32.353 30.300 -0.522 0.000 1.160 537 R HN 0.323 8.319 8.270 -0.457 0.000 0.457 538 F N 1.787 121.519 119.950 -0.363 0.000 2.613 538 F HA 0.408 5.090 4.527 0.096 -0.098 0.314 538 F C -1.697 173.894 175.800 -0.348 0.000 1.075 538 F CA -1.218 56.699 58.000 -0.140 0.000 0.945 538 F CB 4.341 43.354 39.000 0.021 0.000 1.310 538 F HN 0.447 8.551 8.300 -0.328 0.000 0.467 539 F N -1.718 118.343 119.950 0.185 0.000 2.522 539 F HA 0.706 5.454 4.527 0.118 -0.150 0.324 539 F C -0.800 175.198 175.800 0.331 0.000 1.077 539 F CA -1.646 56.449 58.000 0.158 0.000 0.944 539 F CB 3.315 42.265 39.000 -0.084 0.000 1.175 539 F HN 0.637 9.295 8.300 0.596 0.000 0.468 540 V N 1.099 121.352 119.914 0.566 0.000 2.569 540 V HA 0.324 4.705 4.120 0.220 -0.129 0.301 540 V C -2.185 173.892 176.094 -0.029 0.000 1.044 540 V CA -1.345 61.102 62.300 0.245 0.000 0.874 540 V CB 3.082 34.969 31.823 0.107 0.000 1.002 540 V HN 0.949 9.496 8.190 0.595 0.000 0.424 541 D N 6.210 126.420 120.400 -0.316 0.000 2.443 541 D HA 0.449 4.445 4.640 -1.074 0.000 0.221 541 D C -0.061 176.040 176.300 -0.332 0.000 1.097 541 D CA -2.126 51.434 54.000 -0.733 0.000 0.865 541 D CB 1.380 41.628 40.800 -0.920 0.000 1.034 541 D HN 0.364 8.660 8.370 -0.124 0.000 0.511 542 H N 4.840 123.766 119.070 -0.240 0.000 2.521 542 H HA -0.161 4.333 4.556 -0.103 0.000 0.286 542 H C 0.755 175.994 175.328 -0.148 0.000 1.034 542 H CA 1.333 57.295 56.048 -0.142 0.000 1.278 542 H CB -0.012 29.694 29.762 -0.093 0.000 1.386 542 H HN 0.389 8.324 8.280 -0.575 0.000 0.567 543 N N -2.626 116.012 118.700 -0.104 0.000 2.270 543 N HA -0.113 4.591 4.740 -0.060 0.000 0.181 543 N C 0.811 176.267 175.510 -0.090 0.000 1.016 543 N CA 1.935 54.922 53.050 -0.105 0.000 0.870 543 N CB 0.750 39.139 38.487 -0.163 0.000 0.979 543 N HN -0.266 8.074 8.380 -0.233 -0.100 0.431 544 T N -5.885 108.604 114.554 -0.108 0.000 3.087 544 T HA 0.209 4.525 4.350 -0.057 0.000 0.283 544 T C -0.038 174.627 174.700 -0.058 0.000 0.956 544 T CA -1.266 60.787 62.100 -0.078 0.000 0.894 544 T CB 1.716 70.532 68.868 -0.085 0.000 1.160 544 T HN -0.327 8.082 8.240 -0.163 -0.268 0.532 545 R N -1.495 118.976 120.500 -0.049 0.000 4.000 545 R HA -0.389 4.026 4.340 0.010 -0.069 0.362 545 R C -0.679 175.608 176.300 -0.022 0.000 1.183 545 R CA 1.738 57.828 56.100 -0.017 0.000 1.011 545 R CB -0.857 29.439 30.300 -0.006 0.000 1.501 545 R HN -0.341 7.893 8.270 -0.060 0.000 0.553 546 R N -1.649 118.819 120.500 -0.053 0.000 2.707 546 R HA 0.089 4.420 4.340 -0.014 0.000 0.270 546 R C -0.813 175.496 176.300 0.014 0.000 1.083 546 R CA -0.020 56.062 56.100 -0.030 0.000 1.182 546 R CB 0.747 31.021 30.300 -0.044 0.000 1.084 546 R HN -0.443 7.707 8.270 -0.093 0.064 0.528 547 T N -3.441 111.146 114.554 0.055 0.000 2.894 547 T HA 0.915 5.568 4.350 0.237 -0.161 0.309 547 T C -0.797 173.946 174.700 0.071 0.000 1.208 547 T CA -1.776 60.401 62.100 0.129 0.000 1.016 547 T CB 3.185 72.113 68.868 0.099 0.000 1.192 547 T HN -0.070 8.182 8.240 0.019 0.000 0.491 548 T N 0.221 114.860 114.554 0.142 0.000 2.802 548 T HA 0.366 4.439 4.350 -0.461 0.000 0.311 548 T C -0.931 173.868 174.700 0.164 0.000 1.405 548 T CA -2.118 59.932 62.100 -0.082 0.000 1.016 548 T CB 1.293 70.118 68.868 -0.073 0.000 1.352 548 T HN 0.200 8.631 8.240 0.317 0.000 0.498 549 F N -1.106 118.965 119.950 0.201 0.000 2.710 549 F HA 0.213 4.762 4.527 0.036 0.000 0.298 549 F C -0.180 175.667 175.800 0.078 0.000 1.137 549 F CA -1.253 56.802 58.000 0.092 0.000 1.444 549 F CB 0.259 39.275 39.000 0.026 0.000 1.111 549 F HN 0.321 8.335 8.300 -0.476 0.000 0.580 550 E N -1.821 118.452 120.200 0.120 0.000 2.368 550 E HA 0.127 4.482 4.350 0.010 0.000 0.257 550 E C -1.846 174.309 176.600 -0.742 0.000 1.022 550 E CA -1.302 55.006 56.400 -0.154 0.000 0.886 550 E CB 2.041 31.700 29.700 -0.068 0.000 1.740 550 E HN -0.918 7.399 8.360 0.024 0.057 0.456 551 D N 0.470 120.442 120.400 -0.714 0.000 2.551 551 D HA 0.353 4.381 4.640 -1.021 0.000 0.294 551 D C -1.079 174.974 176.300 -0.412 0.000 1.201 551 D CA -3.006 50.517 54.000 -0.795 0.000 0.941 551 D CB 0.221 40.511 40.800 -0.851 0.000 0.995 551 D HN 0.016 8.115 8.370 -0.451 0.000 0.502 552 P HA 0.107 4.442 4.420 -0.142 0.000 0.277 552 P C -0.358 176.870 177.300 -0.120 0.000 1.271 552 P CA -0.585 62.418 63.100 -0.162 0.000 0.795 552 P CB 0.656 32.289 31.700 -0.111 0.000 1.101 553 R N 0.039 120.495 120.500 -0.073 0.000 2.698 553 R HA 0.036 4.350 4.340 -0.044 0.000 0.266 553 R C -1.046 175.247 176.300 -0.013 0.000 1.026 553 R CA -1.010 55.066 56.100 -0.041 0.000 1.102 553 R CB -0.973 29.310 30.300 -0.030 0.000 0.978 553 R HN 0.234 8.464 8.270 -0.067 0.000 0.436 554 P HA 0.024 4.476 4.420 0.055 0.000 0.271 554 P C -0.530 176.778 177.300 0.015 0.000 1.216 554 P CA 0.142 63.260 63.100 0.031 0.000 0.771 554 P CB 0.554 32.276 31.700 0.038 0.000 0.864 555 G N 1.288 110.098 108.800 0.016 0.000 2.404 555 G HA2 -0.142 3.820 3.960 0.004 0.000 0.253 555 G HA3 -0.142 3.819 3.960 0.002 0.000 0.253 555 G C -1.666 173.236 174.900 0.004 0.000 1.253 555 G CA -0.368 44.735 45.100 0.005 0.000 0.917 555 G HN -0.088 8.217 8.290 0.026 0.000 0.480 556 A N 1.743 124.563 122.820 -0.001 0.000 2.547 556 A HA 0.240 4.557 4.320 -0.005 0.000 0.233 556 A C 0.216 177.797 177.584 -0.005 0.000 1.067 556 A CA -0.589 51.446 52.037 -0.004 0.000 0.763 556 A CB -0.968 18.029 19.000 -0.005 0.000 1.007 556 A HN 0.016 8.165 8.150 -0.002 0.000 0.506 557 P HA 0.000 4.416 4.420 -0.007 0.000 0.216 557 P CA 0.000 63.092 63.100 -0.013 0.000 0.800 557 P CB 0.000 31.691 31.700 -0.015 0.000 0.726