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 2rky_1_D DATA FIRST_RESID 510 DATA SEQUENCE KNGPIIQNNK FEYKEDTIK 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 510 K HA 0.000 nan 4.320 nan 0.000 0.191 510 K C 0.000 176.601 176.600 0.002 0.000 0.988 510 K CA 0.000 56.288 56.287 0.002 0.000 0.838 510 K CB 0.000 32.501 32.500 0.002 0.000 1.064 511 N N 0.649 119.350 118.700 0.002 0.000 2.426 511 N HA 0.402 5.143 4.740 0.001 0.000 0.275 511 N C -0.311 175.201 175.510 0.002 0.000 1.019 511 N CA -0.100 52.951 53.050 0.002 0.000 0.941 511 N CB 1.745 40.234 38.487 0.003 0.000 1.123 511 N HN 0.618 nan 8.380 nan 0.000 0.486 512 G N 1.389 110.191 108.800 0.003 0.000 2.616 512 G HA2 0.281 4.241 3.960 0.001 0.000 0.268 512 G HA3 0.281 4.241 3.960 0.001 0.000 0.268 512 G C -1.960 172.942 174.900 0.003 0.000 1.213 512 G CA -0.772 44.330 45.100 0.003 0.000 0.926 512 G HN 0.389 nan 8.290 nan 0.000 0.523 513 P HA 0.218 nan 4.420 nan 0.000 0.271 513 P C -0.495 176.808 177.300 0.004 0.000 1.218 513 P CA -0.022 63.080 63.100 0.003 0.000 0.780 513 P CB 1.018 32.720 31.700 0.003 0.000 0.901 514 I N 3.209 123.782 120.570 0.005 0.000 2.325 514 I HA 0.210 4.380 4.170 0.001 0.000 0.291 514 I C 0.451 176.572 176.117 0.007 0.000 1.019 514 I CA -0.667 60.636 61.300 0.006 0.000 1.302 514 I CB 0.547 38.551 38.000 0.007 0.000 1.401 514 I HN 0.077 nan 8.210 nan 0.000 0.485 515 I N 6.559 127.133 120.570 0.007 0.000 2.336 515 I HA 0.381 4.551 4.170 0.001 0.000 0.292 515 I C 0.001 176.125 176.117 0.011 0.000 0.991 515 I CA -0.426 60.878 61.300 0.008 0.000 1.227 515 I CB 1.023 39.027 38.000 0.007 0.000 1.366 515 I HN 0.644 nan 8.210 nan 0.000 0.466 516 Q N 5.052 124.859 119.800 0.013 0.000 2.413 516 Q HA 0.575 4.916 4.340 0.001 0.000 0.276 516 Q C -1.179 174.834 176.000 0.021 0.000 1.099 516 Q CA -0.919 54.894 55.803 0.018 0.000 0.814 516 Q CB 2.826 31.576 28.738 0.019 0.000 1.379 516 Q HN 0.533 nan 8.270 nan 0.000 0.436 517 N N 0.908 119.625 118.700 0.028 0.000 2.329 517 N HA 0.427 5.167 4.740 0.001 0.000 0.282 517 N C -1.599 173.945 175.510 0.056 0.000 1.198 517 N CA -0.830 52.241 53.050 0.034 0.000 0.790 517 N CB 1.260 39.764 38.487 0.029 0.000 1.579 517 N HN 0.385 nan 8.380 nan 0.000 0.475 518 N N 0.824 119.568 118.700 0.072 0.000 2.710 518 N HA 0.142 4.882 4.740 0.001 0.000 0.244 518 N C -1.914 173.694 175.510 0.162 0.000 1.321 518 N CA -0.351 52.784 53.050 0.143 0.000 0.758 518 N CB 0.585 39.171 38.487 0.165 0.000 1.284 518 N HN 0.444 nan 8.380 nan 0.000 0.530 519 K N 3.183 123.671 120.400 0.146 0.000 2.274 519 K HA 0.505 4.825 4.320 0.001 0.000 0.262 519 K C -1.244 175.460 176.600 0.173 0.000 0.961 519 K CA -0.454 55.862 56.287 0.048 0.000 0.833 519 K CB 0.778 33.287 32.500 0.016 0.000 1.102 519 K HN 0.355 nan 8.250 nan 0.000 0.436 520 F N 0.155 120.127 119.950 0.037 0.000 2.713 520 F HA 0.596 5.123 4.527 0.000 0.000 0.311 520 F C -1.447 174.388 175.800 0.058 0.000 1.141 520 F CA -1.013 57.021 58.000 0.056 0.000 0.939 520 F CB 1.432 40.479 39.000 0.078 0.000 1.325 520 F HN 0.387 nan 8.300 nan 0.000 0.453 521 E N 0.294 120.674 120.200 0.300 0.000 2.390 521 E HA 0.624 4.974 4.350 0.001 0.000 0.277 521 E C -1.947 174.823 176.600 0.282 0.000 0.939 521 E CA -0.818 55.661 56.400 0.131 0.000 0.769 521 E CB 3.108 32.807 29.700 -0.001 0.000 1.251 521 E HN 0.698 nan 8.360 nan 0.000 0.450 522 Y N -1.538 118.837 120.300 0.125 0.000 2.609 522 Y HA 0.664 5.214 4.550 0.000 0.000 0.336 522 Y C -1.289 174.646 175.900 0.059 0.000 1.129 522 Y CA -1.207 56.950 58.100 0.095 0.000 1.040 522 Y CB 1.275 39.800 38.460 0.110 0.000 1.310 522 Y HN 0.196 nan 8.280 nan 0.000 0.460 523 K N 1.433 121.953 120.400 0.199 0.000 2.267 523 K HA 0.564 4.884 4.320 0.001 0.000 0.246 523 K C -1.396 175.330 176.600 0.210 0.000 0.954 523 K CA -0.963 55.395 56.287 0.119 0.000 0.824 523 K CB 2.710 35.246 32.500 0.060 0.000 1.167 523 K HN 0.862 nan 8.250 nan 0.000 0.431 524 E N 1.163 121.456 120.200 0.155 0.000 2.372 524 E HA 0.258 4.608 4.350 0.001 0.000 0.279 524 E C -1.502 175.146 176.600 0.079 0.000 0.946 524 E CA -0.898 55.584 56.400 0.135 0.000 0.769 524 E CB 1.524 31.337 29.700 0.189 0.000 1.230 524 E HN 0.284 nan 8.360 nan 0.000 0.442 525 D N 1.865 122.300 120.400 0.058 0.000 2.264 525 D HA 0.185 4.825 4.640 0.001 0.000 0.249 525 D C 0.476 176.799 176.300 0.039 0.000 1.070 525 D CA -0.005 54.019 54.000 0.040 0.000 0.912 525 D CB 1.900 42.718 40.800 0.030 0.000 1.193 525 D HN 0.643 nan 8.370 nan 0.000 0.427 526 T N -2.061 112.511 114.554 0.031 0.000 3.043 526 T HA 0.337 4.687 4.350 0.001 0.000 0.272 526 T C 0.555 175.267 174.700 0.020 0.000 0.990 526 T CA -0.196 61.920 62.100 0.028 0.000 0.897 526 T CB -0.065 68.821 68.868 0.029 0.000 1.111 526 T HN 0.263 nan 8.240 nan 0.000 0.529 527 I N 1.377 121.958 120.570 0.017 0.000 2.498 527 I HA 0.681 4.851 4.170 0.001 0.000 0.290 527 I C 0.352 176.476 176.117 0.013 0.000 1.032 527 I CA -1.177 60.131 61.300 0.013 0.000 1.073 527 I CB 2.039 40.045 38.000 0.011 0.000 1.251 527 I HN 0.160 nan 8.210 nan 0.000 0.426 528 K N 0.000 120.406 120.400 0.011 0.000 2.780 528 K HA 0.000 4.320 4.320 0.001 0.000 0.191 528 K CA 0.000 56.293 56.287 0.009 0.000 0.838 528 K CB 0.000 32.505 32.500 0.008 0.000 1.064 528 K HN 0.000 nan 8.250 nan 0.000 0.543