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_R DATA FIRST_RESID 529 DATA SEQUENCE ETLTGQYDKN LVTTVEEEY 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 0.000 176.598 176.600 -0.003 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 -0.002 0.000 0.812 530 T N 2.412 116.964 114.554 -0.004 0.000 2.851 530 T HA 0.457 4.807 4.350 -0.001 0.000 0.298 530 T C -0.539 174.158 174.700 -0.006 0.000 0.977 530 T CA -0.073 62.023 62.100 -0.005 0.000 1.126 530 T CB 0.358 69.222 68.868 -0.006 0.000 0.916 530 T HN -0.063 nan 8.240 nan 0.000 0.529 531 L N 4.045 125.264 121.223 -0.007 0.000 2.325 531 L HA 0.621 4.961 4.340 -0.001 0.000 0.278 531 L C 0.799 177.662 176.870 -0.011 0.000 1.023 531 L CA -0.390 54.446 54.840 -0.007 0.000 0.811 531 L CB 1.570 43.626 42.059 -0.006 0.000 1.249 531 L HN 0.843 nan 8.230 nan 0.000 0.431 532 T N -0.786 113.762 114.554 -0.011 0.000 2.906 532 T HA 0.991 5.340 4.350 -0.001 0.000 0.295 532 T C -0.213 174.477 174.700 -0.017 0.000 1.061 532 T CA -0.552 61.538 62.100 -0.017 0.000 1.000 532 T CB 2.291 71.149 68.868 -0.017 0.000 1.103 532 T HN 0.865 nan 8.240 nan 0.000 0.486 533 G N 0.372 109.156 108.800 -0.026 0.000 2.548 533 G HA2 0.680 4.639 3.960 -0.001 0.000 0.301 533 G HA3 0.680 4.639 3.960 -0.001 0.000 0.301 533 G C -1.950 172.920 174.900 -0.049 0.000 1.349 533 G CA -0.746 44.339 45.100 -0.025 0.000 0.792 533 G HN 1.112 nan 8.290 nan 0.000 0.481 534 Q N -1.763 118.011 119.800 -0.043 0.000 2.832 534 Q HA 0.430 4.770 4.340 -0.001 0.000 0.329 534 Q C -1.461 174.533 176.000 -0.010 0.000 0.816 534 Q CA -1.066 54.681 55.803 -0.094 0.000 0.804 534 Q CB 0.892 29.585 28.738 -0.075 0.000 1.376 534 Q HN 0.432 nan 8.270 nan 0.000 0.503 535 Y N 1.746 122.047 120.300 0.001 0.000 2.712 535 Y HA 0.056 4.605 4.550 -0.002 0.000 0.333 535 Y C 0.521 176.422 175.900 0.001 0.000 1.225 535 Y CA 0.331 58.431 58.100 0.001 0.000 1.499 535 Y CB 0.044 38.505 38.460 0.001 0.000 1.288 535 Y HN 0.674 nan 8.280 nan 0.000 0.575 536 D N 2.566 123.073 120.400 0.179 0.000 2.548 536 D HA -0.085 4.555 4.640 -0.001 0.000 0.231 536 D C 1.243 177.588 176.300 0.076 0.000 1.142 536 D CA 0.306 54.359 54.000 0.088 0.000 0.866 536 D CB 0.755 41.584 40.800 0.049 0.000 1.190 536 D HN 0.641 nan 8.370 nan 0.000 0.469 537 K N 2.471 122.902 120.400 0.052 0.000 2.211 537 K HA -0.209 4.111 4.320 -0.001 0.000 0.204 537 K C 0.487 177.101 176.600 0.023 0.000 1.047 537 K CA 1.405 57.716 56.287 0.040 0.000 0.935 537 K CB -0.224 32.293 32.500 0.028 0.000 0.728 537 K HN 0.451 nan 8.250 nan 0.000 0.452 538 N N 0.560 119.267 118.700 0.012 0.000 2.235 538 N HA 0.086 4.826 4.740 -0.001 0.000 0.209 538 N C -0.784 174.713 175.510 -0.021 0.000 1.122 538 N CA -0.509 52.539 53.050 -0.003 0.000 0.845 538 N CB 0.336 38.821 38.487 -0.003 0.000 1.004 538 N HN 0.054 nan 8.380 nan 0.000 0.499 539 L N 1.834 123.039 121.223 -0.031 0.000 2.319 539 L HA 0.230 4.569 4.340 -0.001 0.000 0.280 539 L C -0.173 176.635 176.870 -0.103 0.000 1.099 539 L CA -0.294 54.495 54.840 -0.086 0.000 0.828 539 L CB 0.928 42.901 42.059 -0.143 0.000 1.150 539 L HN -0.197 nan 8.230 nan 0.000 0.442 540 V N 5.128 124.980 119.914 -0.102 0.000 2.529 540 V HA 0.095 4.215 4.120 -0.001 0.000 0.292 540 V C 1.311 177.322 176.094 -0.138 0.000 1.028 540 V CA 0.884 63.130 62.300 -0.091 0.000 1.074 540 V CB 0.615 32.397 31.823 -0.068 0.000 0.958 540 V HN 1.047 nan 8.190 nan 0.000 0.481 541 T N 0.132 114.629 114.554 -0.095 0.000 2.978 541 T HA 0.167 4.517 4.350 -0.001 0.000 0.248 541 T C 0.613 175.291 174.700 -0.037 0.000 1.018 541 T CA 0.138 62.182 62.100 -0.093 0.000 1.026 541 T CB 0.467 69.329 68.868 -0.009 0.000 1.032 541 T HN 0.579 nan 8.240 nan 0.000 0.485 542 T N 1.212 115.752 114.554 -0.023 0.000 2.933 542 T HA 0.709 5.059 4.350 -0.001 0.000 0.305 542 T C -1.811 172.882 174.700 -0.012 0.000 1.092 542 T CA -0.573 61.522 62.100 -0.007 0.000 1.008 542 T CB 2.547 71.419 68.868 0.007 0.000 1.102 542 T HN 0.152 nan 8.240 nan 0.000 0.469 543 V N 2.049 121.959 119.914 -0.006 0.000 2.808 543 V HA 0.749 4.869 4.120 -0.001 0.000 0.308 543 V C -1.652 174.445 176.094 0.004 0.000 1.099 543 V CA -0.686 61.610 62.300 -0.007 0.000 0.920 543 V CB 2.173 33.989 31.823 -0.012 0.000 1.014 543 V HN 0.945 nan 8.190 nan 0.000 0.425 544 E N 3.948 124.149 120.200 0.001 0.000 2.191 544 E HA 0.561 4.910 4.350 -0.001 0.000 0.263 544 E C -0.966 175.634 176.600 0.000 0.000 0.881 544 E CA -0.366 56.041 56.400 0.011 0.000 0.757 544 E CB 1.629 31.334 29.700 0.009 0.000 1.147 544 E HN 0.754 nan 8.360 nan 0.000 0.414 545 E N 3.328 123.541 120.200 0.023 0.000 2.183 545 E HA 0.323 4.673 4.350 -0.001 0.000 0.271 545 E C -0.816 175.777 176.600 -0.012 0.000 0.919 545 E CA -0.762 55.612 56.400 -0.043 0.000 0.781 545 E CB 1.825 31.489 29.700 -0.060 0.000 1.140 545 E HN 0.465 nan 8.360 nan 0.000 0.402 546 E N 1.929 122.064 120.200 -0.108 0.000 2.207 546 E HA 0.395 4.744 4.350 -0.001 0.000 0.270 546 E C -1.015 175.475 176.600 -0.182 0.000 0.927 546 E CA -0.612 55.772 56.400 -0.027 0.000 0.799 546 E CB 1.465 31.162 29.700 -0.005 0.000 1.172 546 E HN 0.390 nan 8.360 nan 0.000 0.404 547 Y N 0.000 120.298 120.300 -0.003 0.000 2.660 547 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 547 Y CA 0.000 58.099 58.100 -0.002 0.000 1.940 547 Y CB 0.000 38.459 38.460 -0.002 0.000 1.050 547 Y HN 0.000 nan 8.280 nan 0.000 0.758