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 2rkz_1_M DATA FIRST_RESID 529 DATA SEQUENCE ETLTGQYDKN LVTTVEEE 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 529 E HA 0.000 nan 4.350 nan 0.000 0.291 529 E C 0.000 176.597 176.600 -0.005 0.000 1.382 529 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 529 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 530 T N 2.595 117.145 114.554 -0.006 0.000 2.761 530 T HA 0.326 4.677 4.350 0.001 0.000 0.296 530 T C 0.291 174.986 174.700 -0.009 0.000 0.934 530 T CA -0.379 61.717 62.100 -0.008 0.000 1.091 530 T CB -0.049 68.814 68.868 -0.009 0.000 0.896 530 T HN 0.241 nan 8.240 nan 0.000 0.515 531 L N 2.887 124.104 121.223 -0.009 0.000 2.436 531 L HA 0.594 4.934 4.340 0.001 0.000 0.265 531 L C 0.911 177.773 176.870 -0.014 0.000 1.168 531 L CA -0.364 54.470 54.840 -0.010 0.000 0.815 531 L CB 0.736 42.790 42.059 -0.008 0.000 1.109 531 L HN 0.539 nan 8.230 nan 0.000 0.462 532 T N 0.570 115.116 114.554 -0.015 0.000 2.894 532 T HA 0.776 5.126 4.350 0.001 0.000 0.309 532 T C -0.688 173.998 174.700 -0.022 0.000 1.208 532 T CA -0.183 61.904 62.100 -0.021 0.000 1.016 532 T CB 1.865 70.721 68.868 -0.021 0.000 1.192 532 T HN 0.867 nan 8.240 nan 0.000 0.491 533 G N 1.467 110.246 108.800 -0.034 0.000 2.660 533 G HA2 0.730 4.691 3.960 0.001 0.000 0.290 533 G HA3 0.730 4.691 3.960 0.001 0.000 0.290 533 G C -1.857 173.004 174.900 -0.065 0.000 1.432 533 G CA -0.708 44.372 45.100 -0.034 0.000 0.807 533 G HN 0.930 nan 8.290 nan 0.000 0.485 534 Q N -1.217 118.546 119.800 -0.061 0.000 2.804 534 Q HA 0.401 4.741 4.340 0.001 0.000 0.302 534 Q C -1.587 174.402 176.000 -0.018 0.000 0.885 534 Q CA -1.081 54.649 55.803 -0.122 0.000 0.759 534 Q CB 0.932 29.614 28.738 -0.093 0.000 1.465 534 Q HN 0.439 nan 8.270 nan 0.000 0.432 535 Y N 1.317 121.617 120.300 -0.000 0.000 2.550 535 Y HA 0.040 4.590 4.550 -0.000 0.000 0.343 535 Y C 0.966 176.866 175.900 -0.000 0.000 1.245 535 Y CA 0.005 58.105 58.100 -0.000 0.000 1.462 535 Y CB 0.200 38.660 38.460 -0.000 0.000 1.340 535 Y HN 0.599 nan 8.280 nan 0.000 0.604 536 D N 1.671 122.176 120.400 0.175 0.000 2.571 536 D HA -0.081 4.560 4.640 0.001 0.000 0.231 536 D C 1.096 177.446 176.300 0.084 0.000 1.133 536 D CA 0.806 54.859 54.000 0.089 0.000 0.862 536 D CB 0.882 41.711 40.800 0.050 0.000 1.179 536 D HN 0.767 nan 8.370 nan 0.000 0.474 537 K N 3.903 124.337 120.400 0.057 0.000 2.218 537 K HA -0.202 4.119 4.320 0.001 0.000 0.205 537 K C 1.460 178.081 176.600 0.034 0.000 1.046 537 K CA 1.575 57.889 56.287 0.045 0.000 0.933 537 K CB -0.405 32.113 32.500 0.030 0.000 0.728 537 K HN 0.554 nan 8.250 nan 0.000 0.454 538 N N -0.604 118.110 118.700 0.024 0.000 2.236 538 N HA 0.095 4.836 4.740 0.001 0.000 0.196 538 N C -0.215 175.293 175.510 -0.004 0.000 1.114 538 N CA -0.287 52.769 53.050 0.009 0.000 0.859 538 N CB 0.175 38.665 38.487 0.005 0.000 0.982 538 N HN 0.361 nan 8.380 nan 0.000 0.493 539 L N 1.967 123.185 121.223 -0.007 0.000 2.477 539 L HA 0.091 4.432 4.340 0.001 0.000 0.272 539 L C 0.116 176.953 176.870 -0.054 0.000 1.157 539 L CA 0.150 54.959 54.840 -0.052 0.000 0.889 539 L CB 0.471 42.468 42.059 -0.103 0.000 1.158 539 L HN -0.226 nan 8.230 nan 0.000 0.473 540 V N 5.712 125.591 119.914 -0.058 0.000 2.614 540 V HA 0.166 4.287 4.120 0.001 0.000 0.291 540 V C 1.365 177.413 176.094 -0.077 0.000 1.049 540 V CA 0.721 62.994 62.300 -0.046 0.000 1.038 540 V CB 1.394 33.197 31.823 -0.033 0.000 0.980 540 V HN 1.081 nan 8.190 nan 0.000 0.481 541 T N 1.388 115.915 114.554 -0.046 0.000 3.037 541 T HA 0.173 4.524 4.350 0.001 0.000 0.251 541 T C 0.559 175.241 174.700 -0.029 0.000 1.079 541 T CA 0.373 62.441 62.100 -0.052 0.000 1.067 541 T CB 0.068 68.955 68.868 0.032 0.000 0.948 541 T HN 0.628 nan 8.240 nan 0.000 0.496 542 T N 2.405 116.948 114.554 -0.017 0.000 2.928 542 T HA 0.654 5.005 4.350 0.001 0.000 0.296 542 T C -0.871 173.821 174.700 -0.013 0.000 1.000 542 T CA -0.676 61.419 62.100 -0.010 0.000 0.989 542 T CB 1.977 70.847 68.868 0.003 0.000 1.005 542 T HN 0.461 nan 8.240 nan 0.000 0.442 543 V N 0.450 120.355 119.914 -0.015 0.000 2.962 543 V HA 0.817 4.938 4.120 0.001 0.000 0.313 543 V C -1.100 174.988 176.094 -0.010 0.000 1.099 543 V CA -1.059 61.232 62.300 -0.014 0.000 0.971 543 V CB 2.367 34.178 31.823 -0.020 0.000 1.028 543 V HN 0.843 nan 8.190 nan 0.000 0.430 544 E N 1.552 121.747 120.200 -0.008 0.000 2.238 544 E HA 0.667 5.018 4.350 0.001 0.000 0.267 544 E C -1.345 175.251 176.600 -0.007 0.000 0.887 544 E CA -0.678 55.718 56.400 -0.006 0.000 0.769 544 E CB 2.893 32.591 29.700 -0.004 0.000 1.187 544 E HN 0.851 nan 8.360 nan 0.000 0.416 545 E N 1.439 121.635 120.200 -0.006 0.000 2.272 545 E HA 0.337 4.688 4.350 0.001 0.000 0.269 545 E C -0.952 175.645 176.600 -0.004 0.000 0.877 545 E CA -0.443 55.954 56.400 -0.006 0.000 0.755 545 E CB 2.496 32.192 29.700 -0.007 0.000 1.192 545 E HN 0.351 nan 8.360 nan 0.000 0.422 546 E N 0.000 120.198 120.200 -0.004 0.000 0.000 546 E HA 0.000 4.351 4.350 0.001 0.000 0.000 546 E CA 0.000 56.398 56.400 -0.003 0.000 0.000 546 E CB 0.000 29.698 29.700 -0.003 0.000 0.000 546 E HN 0.000 nan 8.360 nan 0.000 0.000