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_P DATA FIRST_RESID 529 DATA SEQUENCE ETLTGQYDKN LVTTVEEEYD S 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 -0.004 0.000 1.382 529 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 529 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 530 T N 2.732 117.282 114.554 -0.005 0.000 2.723 530 T HA 0.471 4.818 4.350 -0.004 0.000 0.297 530 T C 0.412 175.107 174.700 -0.007 0.000 0.925 530 T CA -0.203 61.892 62.100 -0.007 0.000 1.030 530 T CB -0.670 68.193 68.868 -0.007 0.000 0.905 530 T HN 0.412 nan 8.240 nan 0.000 0.502 531 L N 4.644 125.863 121.223 -0.008 0.000 2.331 531 L HA 0.427 4.765 4.340 -0.004 0.000 0.278 531 L C 1.200 178.063 176.870 -0.013 0.000 1.106 531 L CA -0.549 54.286 54.840 -0.009 0.000 0.824 531 L CB 0.651 42.706 42.059 -0.008 0.000 1.142 531 L HN 0.680 nan 8.230 nan 0.000 0.443 532 T N -0.344 114.202 114.554 -0.014 0.000 2.926 532 T HA 0.908 5.256 4.350 -0.004 0.000 0.289 532 T C -0.173 174.515 174.700 -0.020 0.000 1.054 532 T CA -0.666 61.422 62.100 -0.019 0.000 1.015 532 T CB 2.496 71.353 68.868 -0.019 0.000 1.167 532 T HN 0.812 nan 8.240 nan 0.000 0.526 533 G N 0.301 109.083 108.800 -0.031 0.000 2.579 533 G HA2 0.601 4.558 3.960 -0.004 0.000 0.292 533 G HA3 0.601 4.558 3.960 -0.004 0.000 0.292 533 G C -1.881 172.984 174.900 -0.059 0.000 1.484 533 G CA -0.842 44.239 45.100 -0.032 0.000 0.813 533 G HN 1.108 nan 8.290 nan 0.000 0.515 534 Q N -0.990 118.778 119.800 -0.053 0.000 2.832 534 Q HA 0.521 4.858 4.340 -0.004 0.000 0.322 534 Q C -1.462 174.530 176.000 -0.013 0.000 0.842 534 Q CA -1.187 54.554 55.803 -0.104 0.000 0.780 534 Q CB 1.034 29.725 28.738 -0.078 0.000 1.411 534 Q HN 0.448 nan 8.270 nan 0.000 0.490 535 Y N 1.715 122.016 120.300 0.001 0.000 2.712 535 Y HA 0.036 4.583 4.550 -0.005 0.000 0.333 535 Y C 0.517 176.418 175.900 0.001 0.000 1.225 535 Y CA 0.317 58.418 58.100 0.001 0.000 1.499 535 Y CB -0.017 38.443 38.460 0.001 0.000 1.288 535 Y HN 0.718 nan 8.280 nan 0.000 0.575 536 D N 2.444 122.950 120.400 0.176 0.000 2.629 536 D HA -0.099 4.539 4.640 -0.004 0.000 0.228 536 D C 1.091 177.437 176.300 0.076 0.000 1.127 536 D CA 0.367 54.420 54.000 0.088 0.000 0.855 536 D CB 0.769 41.599 40.800 0.050 0.000 1.180 536 D HN 0.652 nan 8.370 nan 0.000 0.484 537 K N 2.017 122.448 120.400 0.052 0.000 2.280 537 K HA -0.169 4.149 4.320 -0.004 0.000 0.202 537 K C 0.669 177.283 176.600 0.024 0.000 1.047 537 K CA 1.398 57.710 56.287 0.042 0.000 0.942 537 K CB -0.188 32.329 32.500 0.029 0.000 0.739 537 K HN 0.403 nan 8.250 nan 0.000 0.457 538 N N 0.325 119.033 118.700 0.013 0.000 2.268 538 N HA 0.091 4.829 4.740 -0.004 0.000 0.204 538 N C -0.951 174.546 175.510 -0.022 0.000 1.124 538 N CA -0.500 52.548 53.050 -0.003 0.000 0.838 538 N CB 0.306 38.791 38.487 -0.003 0.000 0.994 538 N HN 0.038 nan 8.380 nan 0.000 0.489 539 L N 1.801 123.004 121.223 -0.033 0.000 2.367 539 L HA 0.176 4.513 4.340 -0.004 0.000 0.275 539 L C -0.141 176.669 176.870 -0.100 0.000 1.129 539 L CA -0.108 54.677 54.840 -0.093 0.000 0.839 539 L CB 0.851 42.804 42.059 -0.177 0.000 1.133 539 L HN -0.156 nan 8.230 nan 0.000 0.453 540 V N 4.870 124.725 119.914 -0.099 0.000 2.585 540 V HA 0.123 4.241 4.120 -0.004 0.000 0.296 540 V C 1.215 177.231 176.094 -0.130 0.000 1.035 540 V CA 0.875 63.124 62.300 -0.085 0.000 1.084 540 V CB 0.777 32.561 31.823 -0.065 0.000 0.953 540 V HN 1.050 nan 8.190 nan 0.000 0.483 541 T N -0.175 114.326 114.554 -0.090 0.000 2.955 541 T HA 0.180 4.528 4.350 -0.004 0.000 0.251 541 T C 0.541 175.221 174.700 -0.033 0.000 1.002 541 T CA 0.099 62.145 62.100 -0.089 0.000 0.970 541 T CB 0.516 69.377 68.868 -0.010 0.000 1.091 541 T HN 0.576 nan 8.240 nan 0.000 0.495 542 T N 2.373 116.915 114.554 -0.021 0.000 2.971 542 T HA 0.654 5.002 4.350 -0.004 0.000 0.304 542 T C -0.941 173.753 174.700 -0.010 0.000 1.038 542 T CA -0.699 61.397 62.100 -0.007 0.000 1.007 542 T CB 2.277 71.149 68.868 0.007 0.000 1.055 542 T HN 0.459 nan 8.240 nan 0.000 0.451 543 V N 0.076 119.986 119.914 -0.006 0.000 2.715 543 V HA 0.833 4.951 4.120 -0.004 0.000 0.310 543 V C -0.768 175.330 176.094 0.007 0.000 1.054 543 V CA -0.905 61.392 62.300 -0.005 0.000 0.928 543 V CB 2.125 33.943 31.823 -0.009 0.000 1.007 543 V HN 0.765 nan 8.190 nan 0.000 0.437 544 E N 2.354 122.556 120.200 0.003 0.000 2.176 544 E HA 0.535 4.883 4.350 -0.004 0.000 0.267 544 E C -1.074 175.527 176.600 0.001 0.000 0.893 544 E CA -0.332 56.075 56.400 0.013 0.000 0.761 544 E CB 2.656 32.362 29.700 0.010 0.000 1.133 544 E HN 0.864 nan 8.360 nan 0.000 0.409 545 E N 1.713 121.930 120.200 0.028 0.000 2.187 545 E HA 0.291 4.639 4.350 -0.004 0.000 0.268 545 E C -0.691 175.915 176.600 0.009 0.000 0.896 545 E CA -0.442 55.940 56.400 -0.029 0.000 0.766 545 E CB 2.112 31.812 29.700 -0.000 0.000 1.142 545 E HN 0.302 nan 8.360 nan 0.000 0.408 546 E N 1.586 121.726 120.200 -0.100 0.000 2.214 546 E HA 0.269 4.617 4.350 -0.004 0.000 0.274 546 E C -1.105 175.380 176.600 -0.192 0.000 0.977 546 E CA -0.586 55.795 56.400 -0.031 0.000 0.827 546 E CB 1.044 30.728 29.700 -0.027 0.000 1.130 546 E HN 0.439 nan 8.360 nan 0.000 0.394 547 Y N 1.221 121.520 120.300 -0.002 0.000 2.495 547 Y HA 0.128 4.679 4.550 0.002 0.000 0.362 547 Y C 0.140 176.039 175.900 -0.002 0.000 0.956 547 Y CA -0.428 57.671 58.100 -0.002 0.000 1.127 547 Y CB 0.659 39.118 38.460 -0.002 0.000 1.173 547 Y HN 0.498 nan 8.280 nan 0.000 0.639 548 D N -0.515 119.927 120.400 0.071 0.000 2.340 548 D HA 0.025 4.663 4.640 -0.004 0.000 0.220 548 D C 0.947 177.273 176.300 0.044 0.000 1.039 548 D CA 0.527 54.559 54.000 0.053 0.000 0.866 548 D CB 0.571 41.383 40.800 0.022 0.000 0.913 548 D HN 0.281 nan 8.370 nan 0.000 0.523 549 S N 0.000 115.731 115.700 0.052 0.000 2.498 549 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 549 S CA 0.000 58.225 58.200 0.041 0.000 1.107 549 S CB 0.000 63.220 63.200 0.033 0.000 0.593 549 S HN 0.000 nan 8.310 nan 0.000 0.517