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_B DATA FIRST_RESID 508 DATA SEQUENCE NEKNGPIIQN NKFEYKEDTI K 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 508 N HA 0.000 nan 4.740 nan 0.000 0.220 508 N C 0.000 175.511 175.510 0.001 0.000 1.280 508 N CA 0.000 53.051 53.050 0.001 0.000 0.885 508 N CB 0.000 38.488 38.487 0.001 0.000 1.341 509 E N 0.732 120.933 120.200 0.001 0.000 2.413 509 E HA 0.198 4.545 4.350 -0.006 0.000 0.263 509 E C -0.603 175.998 176.600 0.001 0.000 1.015 509 E CA 0.179 56.580 56.400 0.001 0.000 0.916 509 E CB 0.503 30.204 29.700 0.001 0.000 0.947 509 E HN 0.586 nan 8.360 nan 0.000 0.440 510 K N 4.154 124.555 120.400 0.002 0.000 2.471 510 K HA 0.266 4.582 4.320 -0.006 0.000 0.252 510 K C -1.294 175.307 176.600 0.002 0.000 0.938 510 K CA -0.713 55.575 56.287 0.002 0.000 0.796 510 K CB 1.012 33.513 32.500 0.001 0.000 1.161 510 K HN 0.462 nan 8.250 nan 0.000 0.425 511 N N 2.210 120.911 118.700 0.002 0.000 2.424 511 N HA 0.226 4.962 4.740 -0.006 0.000 0.271 511 N C -0.188 175.324 175.510 0.002 0.000 0.985 511 N CA -0.302 52.749 53.050 0.002 0.000 0.921 511 N CB 1.933 40.421 38.487 0.002 0.000 1.149 511 N HN 0.798 nan 8.380 nan 0.000 0.492 512 G N 1.739 110.541 108.800 0.002 0.000 2.616 512 G HA2 0.302 4.259 3.960 -0.006 0.000 0.268 512 G HA3 0.302 4.259 3.960 -0.006 0.000 0.268 512 G C -2.024 172.878 174.900 0.003 0.000 1.213 512 G CA -0.596 44.505 45.100 0.003 0.000 0.926 512 G HN 0.351 nan 8.290 nan 0.000 0.523 513 P HA 0.237 nan 4.420 nan 0.000 0.271 513 P C -0.513 176.790 177.300 0.004 0.000 1.216 513 P CA -0.056 63.046 63.100 0.003 0.000 0.776 513 P CB 1.034 32.736 31.700 0.003 0.000 0.881 514 I N 3.626 124.198 120.570 0.005 0.000 2.325 514 I HA 0.204 4.370 4.170 -0.006 0.000 0.291 514 I C 0.491 176.612 176.117 0.007 0.000 1.019 514 I CA -0.544 60.759 61.300 0.006 0.000 1.302 514 I CB 0.489 38.493 38.000 0.007 0.000 1.401 514 I HN 0.091 nan 8.210 nan 0.000 0.485 515 I N 6.616 127.190 120.570 0.007 0.000 2.336 515 I HA 0.385 4.552 4.170 -0.006 0.000 0.292 515 I C -0.024 176.099 176.117 0.011 0.000 0.991 515 I CA -0.421 60.884 61.300 0.008 0.000 1.227 515 I CB 1.207 39.210 38.000 0.007 0.000 1.366 515 I HN 0.634 nan 8.210 nan 0.000 0.466 516 Q N 5.539 125.346 119.800 0.013 0.000 2.394 516 Q HA 0.567 4.903 4.340 -0.006 0.000 0.273 516 Q C -1.001 175.012 176.000 0.021 0.000 1.089 516 Q CA -0.850 54.964 55.803 0.018 0.000 0.812 516 Q CB 3.348 32.097 28.738 0.019 0.000 1.353 516 Q HN 0.551 nan 8.270 nan 0.000 0.438 517 N N 1.366 120.083 118.700 0.028 0.000 2.284 517 N HA 0.383 5.119 4.740 -0.006 0.000 0.289 517 N C -1.460 174.084 175.510 0.057 0.000 1.179 517 N CA -0.658 52.413 53.050 0.034 0.000 0.774 517 N CB 1.712 40.216 38.487 0.027 0.000 1.548 517 N HN 0.412 nan 8.380 nan 0.000 0.473 518 N N 1.409 120.153 118.700 0.074 0.000 2.751 518 N HA 0.070 4.806 4.740 -0.006 0.000 0.234 518 N C -1.739 173.872 175.510 0.168 0.000 1.403 518 N CA -0.225 52.913 53.050 0.148 0.000 0.747 518 N CB 0.653 39.242 38.487 0.171 0.000 1.326 518 N HN 0.456 nan 8.380 nan 0.000 0.532 519 K N 2.824 123.309 120.400 0.142 0.000 2.274 519 K HA 0.524 4.840 4.320 -0.006 0.000 0.262 519 K C -1.246 175.453 176.600 0.165 0.000 0.961 519 K CA -0.423 55.882 56.287 0.029 0.000 0.833 519 K CB 0.796 33.295 32.500 -0.003 0.000 1.102 519 K HN 0.286 nan 8.250 nan 0.000 0.436 520 F N 0.454 120.424 119.950 0.035 0.000 2.668 520 F HA 0.570 5.095 4.527 -0.004 0.000 0.309 520 F C -1.239 174.596 175.800 0.059 0.000 1.117 520 F CA -0.996 57.036 58.000 0.055 0.000 0.951 520 F CB 1.438 40.483 39.000 0.075 0.000 1.323 520 F HN 0.387 nan 8.300 nan 0.000 0.451 521 E N 1.530 121.883 120.200 0.255 0.000 2.408 521 E HA 0.532 4.878 4.350 -0.006 0.000 0.275 521 E C -2.175 174.584 176.600 0.265 0.000 0.935 521 E CA -0.630 55.839 56.400 0.115 0.000 0.775 521 E CB 3.178 32.878 29.700 0.000 0.000 1.277 521 E HN 0.854 nan 8.360 nan 0.000 0.455 522 Y N -0.750 119.610 120.300 0.100 0.000 2.689 522 Y HA 0.648 5.197 4.550 -0.002 0.000 0.333 522 Y C -1.225 174.704 175.900 0.050 0.000 1.208 522 Y CA -1.051 57.096 58.100 0.079 0.000 1.055 522 Y CB 1.090 39.607 38.460 0.095 0.000 1.304 522 Y HN 0.274 nan 8.280 nan 0.000 0.455 523 K N 0.866 121.418 120.400 0.254 0.000 2.340 523 K HA 0.578 4.894 4.320 -0.006 0.000 0.244 523 K C -1.596 175.149 176.600 0.243 0.000 0.973 523 K CA -1.051 55.328 56.287 0.152 0.000 0.828 523 K CB 2.701 35.247 32.500 0.075 0.000 1.226 523 K HN 0.778 nan 8.250 nan 0.000 0.437 524 E N 1.661 121.963 120.200 0.169 0.000 2.321 524 E HA 0.130 4.476 4.350 -0.006 0.000 0.281 524 E C -1.562 175.089 176.600 0.086 0.000 0.910 524 E CA -0.619 55.871 56.400 0.150 0.000 0.770 524 E CB 1.484 31.319 29.700 0.225 0.000 1.225 524 E HN 0.471 nan 8.360 nan 0.000 0.417 525 D N 2.469 122.906 120.400 0.061 0.000 2.210 525 D HA 0.148 4.784 4.640 -0.006 0.000 0.249 525 D C 0.735 177.059 176.300 0.039 0.000 1.062 525 D CA 0.023 54.048 54.000 0.042 0.000 0.891 525 D CB 1.943 42.761 40.800 0.031 0.000 1.186 525 D HN 0.568 nan 8.370 nan 0.000 0.432 526 T N -2.050 112.523 114.554 0.031 0.000 3.040 526 T HA 0.254 4.600 4.350 -0.006 0.000 0.266 526 T C 0.682 175.394 174.700 0.020 0.000 1.005 526 T CA -0.373 61.745 62.100 0.029 0.000 0.906 526 T CB -0.295 68.591 68.868 0.030 0.000 1.082 526 T HN 0.455 nan 8.240 nan 0.000 0.531 527 I N -0.124 120.456 120.570 0.018 0.000 2.466 527 I HA 0.665 4.831 4.170 -0.006 0.000 0.289 527 I C -0.282 175.843 176.117 0.013 0.000 1.026 527 I CA -1.281 60.027 61.300 0.014 0.000 1.078 527 I CB 1.968 39.975 38.000 0.011 0.000 1.249 527 I HN 0.052 nan 8.210 nan 0.000 0.429 528 K N 0.000 120.406 120.400 0.011 0.000 2.780 528 K HA 0.000 4.316 4.320 -0.006 0.000 0.191 528 K CA 0.000 56.293 56.287 0.010 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