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 2z34_1_C DATA FIRST_RESID 474 DATA SEQUENCE VQKVTITKEG KKRVAPQLLT T 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 474 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 474 V C 0.000 176.094 176.094 -0.000 0.000 1.182 474 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 474 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 475 Q N 4.794 124.594 119.800 -0.000 0.000 2.315 475 Q HA 0.444 4.784 4.340 -0.000 0.000 0.273 475 Q C -1.071 174.929 176.000 -0.000 0.000 1.053 475 Q CA -0.805 54.998 55.803 -0.000 0.000 0.817 475 Q CB 3.058 31.796 28.738 -0.000 0.000 1.326 475 Q HN 0.680 8.950 8.270 -0.000 0.000 0.423 476 K N 2.463 122.863 120.400 -0.000 0.000 2.336 476 K HA 0.197 4.517 4.320 -0.000 0.000 0.290 476 K C -0.951 175.649 176.600 -0.000 0.000 1.067 476 K CA -0.032 56.255 56.287 -0.000 0.000 0.962 476 K CB 0.222 32.722 32.500 -0.000 0.000 1.008 476 K HN 0.385 8.635 8.250 -0.000 0.000 0.467 477 V N 4.362 124.276 119.914 -0.000 0.000 2.481 477 V HA 0.320 4.440 4.120 -0.000 0.000 0.286 477 V C 0.362 176.456 176.094 -0.000 0.000 1.042 477 V CA -0.539 61.761 62.300 -0.000 0.000 0.928 477 V CB 1.293 33.116 31.823 -0.000 0.000 0.986 477 V HN 1.005 9.195 8.190 -0.000 0.000 0.462 478 T N 1.871 116.425 114.554 -0.000 0.000 2.778 478 T HA 0.799 5.149 4.350 -0.000 0.000 0.293 478 T C -0.909 173.791 174.700 -0.000 0.000 1.144 478 T CA -0.756 61.344 62.100 -0.000 0.000 1.010 478 T CB 1.961 70.829 68.868 -0.000 0.000 1.325 478 T HN 0.335 8.575 8.240 -0.000 0.000 0.515 479 I N 1.905 122.475 120.570 -0.000 0.000 2.534 479 I HA 0.355 4.525 4.170 -0.000 0.000 0.288 479 I C 0.600 176.717 176.117 -0.000 0.000 1.077 479 I CA -0.915 60.385 61.300 -0.000 0.000 1.051 479 I CB 2.528 40.528 38.000 -0.000 0.000 1.234 479 I HN 1.033 9.243 8.210 -0.000 0.000 0.425 480 T N 1.737 116.291 114.554 -0.000 0.000 2.856 480 T HA 0.180 4.530 4.350 -0.000 0.000 0.306 480 T C 1.065 175.765 174.700 -0.000 0.000 1.062 480 T CA -0.458 61.642 62.100 -0.000 0.000 1.083 480 T CB 0.966 69.834 68.868 -0.000 0.000 0.984 480 T HN 0.599 8.839 8.240 -0.000 0.000 0.542 481 K N 0.894 121.294 120.400 -0.000 0.000 2.160 481 K HA -0.186 4.134 4.320 -0.000 0.000 0.206 481 K C 1.917 178.517 176.600 -0.000 0.000 1.047 481 K CA 1.893 58.180 56.287 -0.000 0.000 0.930 481 K CB -0.183 32.317 32.500 -0.000 0.000 0.720 481 K HN 0.666 8.916 8.250 -0.000 0.000 0.450 482 E N -0.762 119.438 120.200 -0.000 0.000 2.435 482 E HA 0.003 4.353 4.350 -0.000 0.000 0.195 482 E C 0.975 177.575 176.600 -0.000 0.000 1.029 482 E CA 0.627 57.027 56.400 -0.000 0.000 0.865 482 E CB 0.466 30.166 29.700 -0.000 0.000 0.833 482 E HN 0.501 8.861 8.360 -0.000 0.000 0.510 483 G N 0.365 109.165 108.800 -0.000 0.000 2.159 483 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.227 483 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.227 483 G C 0.010 174.910 174.900 -0.000 0.000 0.986 483 G CA -0.364 44.736 45.100 -0.000 0.000 0.651 483 G HN -0.030 8.260 8.290 -0.000 0.000 0.523 484 K N 1.830 122.230 120.400 -0.000 0.000 2.297 484 K HA 0.285 4.605 4.320 -0.000 0.000 0.286 484 K C 1.061 177.661 176.600 -0.000 0.000 1.053 484 K CA -0.296 55.991 56.287 -0.000 0.000 0.940 484 K CB 0.948 33.448 32.500 -0.000 0.000 1.019 484 K HN 0.732 8.982 8.250 -0.000 0.000 0.475 485 K N 2.712 123.112 120.400 -0.000 0.000 2.355 485 K HA 0.174 4.494 4.320 -0.000 0.000 0.270 485 K C 0.091 176.691 176.600 -0.000 0.000 1.003 485 K CA -0.218 56.069 56.287 -0.000 0.000 0.957 485 K CB 1.143 33.643 32.500 -0.000 0.000 0.939 485 K HN 0.479 8.729 8.250 -0.000 0.000 0.482 486 R N 1.740 122.240 120.500 -0.000 0.000 2.548 486 R HA 0.319 4.659 4.340 -0.000 0.000 0.280 486 R C -1.850 174.450 176.300 -0.000 0.000 1.061 486 R CA -0.687 55.413 56.100 -0.000 0.000 0.915 486 R CB 1.963 32.263 30.300 -0.000 0.000 1.210 486 R HN 0.534 8.804 8.270 -0.000 0.000 0.442 487 V N 2.437 122.351 119.914 -0.000 0.000 2.715 487 V HA 0.686 4.806 4.120 -0.000 0.000 0.310 487 V C -0.169 175.925 176.094 -0.000 0.000 1.054 487 V CA -0.876 61.424 62.300 -0.000 0.000 0.928 487 V CB 1.812 33.635 31.823 -0.000 0.000 1.007 487 V HN 0.910 9.100 8.190 -0.000 0.000 0.437 488 A N 5.343 128.163 122.820 -0.000 0.000 2.276 488 A HA 0.782 5.102 4.320 -0.000 0.000 0.300 488 A C -2.096 175.488 177.584 -0.000 0.000 1.235 488 A CA -1.296 50.741 52.037 -0.000 0.000 0.867 488 A CB 0.130 19.130 19.000 -0.000 0.000 1.137 488 A HN 0.657 8.807 8.150 -0.000 0.000 0.527 489 P HA 0.153 4.573 4.420 -0.000 0.000 0.277 489 P C -0.732 176.568 177.300 -0.000 0.000 1.240 489 P CA -0.405 62.695 63.100 -0.000 0.000 0.798 489 P CB 0.759 32.459 31.700 -0.000 0.000 0.979 490 Q N 1.713 121.513 119.800 -0.000 0.000 2.307 490 Q HA 0.209 4.549 4.340 -0.000 0.000 0.259 490 Q C -0.611 175.389 176.000 -0.000 0.000 0.998 490 Q CA -0.708 55.095 55.803 -0.000 0.000 0.923 490 Q CB 0.308 29.046 28.738 -0.000 0.000 1.196 490 Q HN 0.353 8.623 8.270 -0.000 0.000 0.416 491 L N 5.812 127.035 121.223 -0.000 0.000 2.456 491 L HA 0.061 4.401 4.340 -0.000 0.000 0.277 491 L C -0.023 176.847 176.870 -0.000 0.000 1.124 491 L CA 0.606 55.447 54.840 -0.000 0.000 0.880 491 L CB 0.294 42.353 42.059 -0.000 0.000 1.192 491 L HN 0.910 9.140 8.230 -0.000 0.000 0.463 492 L N 3.081 124.304 121.223 -0.000 0.000 2.071 492 L HA 0.137 4.477 4.340 -0.000 0.000 0.201 492 L C 0.793 177.663 176.870 -0.000 0.000 1.076 492 L CA 1.076 55.916 54.840 -0.000 0.000 0.755 492 L CB -0.441 41.618 42.059 -0.000 0.000 0.915 492 L HN 0.815 9.045 8.230 -0.000 0.000 0.445 493 T N -4.197 110.357 114.554 -0.000 0.000 2.883 493 T HA 0.516 4.866 4.350 -0.000 0.000 0.301 493 T C -0.461 174.239 174.700 -0.000 0.000 1.158 493 T CA -0.671 61.429 62.100 -0.000 0.000 1.007 493 T CB 2.619 71.487 68.868 -0.000 0.000 1.186 493 T HN -0.147 8.093 8.240 -0.000 0.000 0.499 494 T N 0.000 114.554 114.554 -0.000 0.000 3.816 494 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 494 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 494 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 494 T HN 0.000 8.240 8.240 -0.000 0.000 0.658