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_O DATA FIRST_RESID 529 DATA SEQUENCE ETLTGQYDKN LVTTVEEEYD 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 -0.003 0.000 0.812 530 T N 3.280 117.830 114.554 -0.006 0.000 2.832 530 T HA 0.482 4.830 4.350 -0.003 0.000 0.296 530 T C 0.476 175.171 174.700 -0.008 0.000 0.968 530 T CA -0.160 61.936 62.100 -0.007 0.000 1.107 530 T CB 0.221 69.084 68.868 -0.008 0.000 0.916 530 T HN 0.146 nan 8.240 nan 0.000 0.517 531 L N 3.762 124.980 121.223 -0.009 0.000 2.334 531 L HA 0.681 5.019 4.340 -0.003 0.000 0.276 531 L C 0.688 177.550 176.870 -0.014 0.000 1.014 531 L CA -0.942 53.892 54.840 -0.010 0.000 0.815 531 L CB 1.849 43.903 42.059 -0.009 0.000 1.268 531 L HN 0.707 nan 8.230 nan 0.000 0.428 532 T N -1.005 113.539 114.554 -0.015 0.000 2.906 532 T HA 0.912 5.260 4.350 -0.003 0.000 0.295 532 T C -0.317 174.370 174.700 -0.022 0.000 1.075 532 T CA -0.735 61.352 62.100 -0.022 0.000 1.005 532 T CB 2.461 71.316 68.868 -0.021 0.000 1.136 532 T HN 0.849 nan 8.240 nan 0.000 0.498 533 G N 0.414 109.194 108.800 -0.034 0.000 2.646 533 G HA2 0.649 4.607 3.960 -0.003 0.000 0.291 533 G HA3 0.649 4.607 3.960 -0.003 0.000 0.291 533 G C -1.802 173.061 174.900 -0.062 0.000 1.445 533 G CA -0.928 44.152 45.100 -0.034 0.000 0.814 533 G HN 1.076 nan 8.290 nan 0.000 0.495 534 Q N -1.120 118.645 119.800 -0.058 0.000 2.831 534 Q HA 0.518 4.856 4.340 -0.003 0.000 0.322 534 Q C -1.332 174.642 176.000 -0.044 0.000 0.923 534 Q CA -1.082 54.652 55.803 -0.116 0.000 0.767 534 Q CB 1.110 29.798 28.738 -0.083 0.000 1.469 534 Q HN 0.431 nan 8.270 nan 0.000 0.496 535 Y N 1.579 121.880 120.300 0.001 0.000 2.712 535 Y HA 0.015 4.563 4.550 -0.003 0.000 0.333 535 Y C 0.452 176.352 175.900 0.001 0.000 1.225 535 Y CA 0.378 58.478 58.100 0.001 0.000 1.499 535 Y CB -0.031 38.430 38.460 0.001 0.000 1.288 535 Y HN 0.720 nan 8.280 nan 0.000 0.575 536 D N 2.398 122.904 120.400 0.178 0.000 2.629 536 D HA -0.106 4.532 4.640 -0.003 0.000 0.228 536 D C 1.099 177.448 176.300 0.081 0.000 1.127 536 D CA 0.496 54.552 54.000 0.093 0.000 0.855 536 D CB 0.749 41.584 40.800 0.058 0.000 1.180 536 D HN 0.662 nan 8.370 nan 0.000 0.484 537 K N 2.102 122.535 120.400 0.054 0.000 2.211 537 K HA -0.193 4.125 4.320 -0.003 0.000 0.204 537 K C 0.676 177.292 176.600 0.025 0.000 1.047 537 K CA 1.098 57.410 56.287 0.041 0.000 0.935 537 K CB -0.035 32.482 32.500 0.028 0.000 0.728 537 K HN 0.275 nan 8.250 nan 0.000 0.452 538 N N 0.516 119.225 118.700 0.015 0.000 2.280 538 N HA 0.056 4.794 4.740 -0.003 0.000 0.192 538 N C -0.405 175.094 175.510 -0.017 0.000 1.109 538 N CA -0.145 52.905 53.050 -0.000 0.000 0.855 538 N CB 0.130 38.617 38.487 -0.001 0.000 0.974 538 N HN 0.115 nan 8.380 nan 0.000 0.482 539 L N 1.851 123.059 121.223 -0.025 0.000 2.462 539 L HA 0.107 4.445 4.340 -0.003 0.000 0.272 539 L C -0.065 176.751 176.870 -0.092 0.000 1.166 539 L CA -0.079 54.714 54.840 -0.079 0.000 0.880 539 L CB 0.616 42.592 42.059 -0.138 0.000 1.142 539 L HN -0.183 nan 8.230 nan 0.000 0.473 540 V N 5.126 124.984 119.914 -0.094 0.000 2.585 540 V HA 0.126 4.244 4.120 -0.003 0.000 0.296 540 V C 1.290 177.304 176.094 -0.133 0.000 1.035 540 V CA 0.758 63.006 62.300 -0.085 0.000 1.084 540 V CB 0.691 32.475 31.823 -0.065 0.000 0.953 540 V HN 1.041 nan 8.190 nan 0.000 0.483 541 T N -0.121 114.378 114.554 -0.092 0.000 2.978 541 T HA 0.156 4.504 4.350 -0.003 0.000 0.248 541 T C 0.605 175.282 174.700 -0.037 0.000 1.018 541 T CA 0.167 62.214 62.100 -0.089 0.000 1.026 541 T CB 0.482 69.349 68.868 -0.002 0.000 1.032 541 T HN 0.583 nan 8.240 nan 0.000 0.485 542 T N 2.450 116.990 114.554 -0.023 0.000 2.916 542 T HA 0.663 5.011 4.350 -0.003 0.000 0.298 542 T C -0.983 173.709 174.700 -0.014 0.000 1.031 542 T CA -0.705 61.390 62.100 -0.009 0.000 0.993 542 T CB 2.242 71.113 68.868 0.005 0.000 1.045 542 T HN 0.442 nan 8.240 nan 0.000 0.454 543 V N 0.209 120.117 119.914 -0.010 0.000 2.680 543 V HA 0.796 4.914 4.120 -0.003 0.000 0.309 543 V C -0.715 175.379 176.094 0.000 0.000 1.052 543 V CA -0.924 61.369 62.300 -0.011 0.000 0.908 543 V CB 2.102 33.916 31.823 -0.016 0.000 1.001 543 V HN 0.767 nan 8.190 nan 0.000 0.431 544 E N 2.555 122.752 120.200 -0.004 0.000 2.176 544 E HA 0.519 4.867 4.350 -0.003 0.000 0.267 544 E C -1.057 175.536 176.600 -0.013 0.000 0.893 544 E CA -0.359 56.043 56.400 0.005 0.000 0.761 544 E CB 2.739 32.441 29.700 0.004 0.000 1.133 544 E HN 0.860 nan 8.360 nan 0.000 0.409 545 E N 1.828 122.031 120.200 0.005 0.000 2.158 545 E HA 0.265 4.613 4.350 -0.003 0.000 0.271 545 E C -0.684 175.885 176.600 -0.052 0.000 0.911 545 E CA -0.402 55.953 56.400 -0.075 0.000 0.767 545 E CB 1.943 31.605 29.700 -0.065 0.000 1.120 545 E HN 0.297 nan 8.360 nan 0.000 0.405 546 E N 1.768 121.877 120.200 -0.153 0.000 2.242 546 E HA 0.234 4.582 4.350 -0.003 0.000 0.275 546 E C -0.995 175.444 176.600 -0.268 0.000 1.002 546 E CA -0.515 55.843 56.400 -0.071 0.000 0.841 546 E CB 1.020 30.695 29.700 -0.041 0.000 1.109 546 E HN 0.472 nan 8.360 nan 0.000 0.394 547 Y N 1.322 121.621 120.300 -0.003 0.000 2.638 547 Y HA 0.160 4.710 4.550 -0.000 0.000 0.367 547 Y C 0.051 175.950 175.900 -0.002 0.000 1.001 547 Y CA -0.825 57.274 58.100 -0.002 0.000 1.133 547 Y CB 0.510 38.969 38.460 -0.002 0.000 1.199 547 Y HN 0.478 nan 8.280 nan 0.000 0.642 548 D N 0.000 120.445 120.400 0.074 0.000 0.000 548 D HA 0.000 4.638 4.640 -0.003 0.000 0.000 548 D CA 0.000 54.034 54.000 0.056 0.000 0.000 548 D CB 0.000 40.813 40.800 0.022 0.000 0.000 548 D HN 0.000 nan 8.370 nan 0.000 0.000