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 2a3z_1_C DATA FIRST_RESID 431 DATA SEQUENCE RGALLDQIRQ GIQLNKT 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 431 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 431 R C 0.000 176.300 176.300 -0.000 0.000 0.893 431 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 431 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 432 G N 1.001 109.801 108.800 -0.000 0.000 2.418 432 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.217 432 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.217 432 G C 1.409 176.309 174.900 -0.000 0.000 1.158 432 G CA 1.483 46.583 45.100 -0.000 0.000 0.771 432 G HN 0.471 8.761 8.290 -0.000 0.000 0.545 433 A N 0.368 123.188 122.820 -0.000 0.000 1.933 433 A HA 0.078 4.398 4.320 -0.000 0.000 0.218 433 A C 2.338 179.922 177.584 -0.000 0.000 1.175 433 A CA 1.357 53.394 52.037 -0.000 0.000 0.628 433 A CB -0.389 18.611 19.000 -0.000 0.000 0.814 433 A HN 0.374 8.524 8.150 -0.000 0.000 0.444 434 L N -0.971 120.252 121.223 -0.000 0.000 2.005 434 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 434 L C 2.310 179.180 176.870 -0.000 0.000 1.072 434 L CA 1.371 56.211 54.840 -0.000 0.000 0.744 434 L CB -0.363 41.696 42.059 -0.000 0.000 0.895 434 L HN 0.290 8.520 8.230 -0.000 0.000 0.433 435 L N 0.178 121.401 121.223 -0.000 0.000 2.042 435 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 435 L C 2.327 179.197 176.870 -0.000 0.000 1.076 435 L CA 1.575 56.415 54.840 -0.000 0.000 0.749 435 L CB -1.361 40.698 42.059 -0.000 0.000 0.893 435 L HN 0.281 8.511 8.230 -0.000 0.000 0.432 436 D N -0.695 119.705 120.400 -0.000 0.000 2.106 436 D HA -0.239 4.401 4.640 -0.000 0.000 0.191 436 D C 2.253 178.553 176.300 -0.000 0.000 0.997 436 D CA 1.217 55.217 54.000 -0.000 0.000 0.834 436 D CB -0.045 40.755 40.800 -0.000 0.000 0.956 436 D HN 0.424 8.794 8.370 -0.000 0.000 0.448 437 Q N -0.221 119.579 119.800 -0.000 0.000 2.084 437 Q HA -0.082 4.258 4.340 -0.000 0.000 0.202 437 Q C 2.518 178.518 176.000 -0.000 0.000 0.978 437 Q CA 0.657 56.460 55.803 -0.000 0.000 0.844 437 Q CB -0.047 28.691 28.738 -0.000 0.000 0.898 437 Q HN 0.325 8.595 8.270 -0.000 0.000 0.426 438 I N 0.302 120.872 120.570 -0.000 0.000 2.163 438 I HA -0.338 3.832 4.170 -0.000 0.000 0.243 438 I C 2.297 178.414 176.117 -0.000 0.000 1.085 438 I CA 1.360 62.660 61.300 -0.000 0.000 1.347 438 I CB -0.174 37.826 38.000 -0.000 0.000 1.044 438 I HN 0.134 8.344 8.210 -0.000 0.000 0.408 439 R N 0.057 120.557 120.500 -0.000 0.000 2.120 439 R HA -0.165 4.175 4.340 -0.000 0.000 0.234 439 R C 2.216 178.516 176.300 -0.000 0.000 1.123 439 R CA 1.108 57.208 56.100 -0.000 0.000 0.975 439 R CB -0.262 30.038 30.300 -0.000 0.000 0.866 439 R HN 0.513 8.783 8.270 -0.000 0.000 0.446 440 Q N -0.226 119.574 119.800 -0.000 0.000 2.245 440 Q HA 0.068 4.408 4.340 -0.000 0.000 0.201 440 Q C 0.487 176.487 176.000 -0.000 0.000 0.955 440 Q CA 0.590 56.393 55.803 -0.000 0.000 0.870 440 Q CB 0.517 29.255 28.738 -0.000 0.000 0.945 440 Q HN 0.423 8.693 8.270 -0.000 0.000 0.461 441 G N 0.746 109.546 108.800 -0.000 0.000 2.730 441 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.686 441 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.686 441 G C -0.983 173.917 174.900 -0.000 0.000 1.343 441 G CA -0.762 44.338 45.100 -0.000 0.000 0.826 441 G HN 0.126 8.416 8.290 -0.000 0.000 0.582 442 I N 0.412 120.982 120.570 -0.000 0.000 2.828 442 I HA 0.357 4.527 4.170 -0.000 0.000 0.302 442 I C -0.410 175.707 176.117 -0.000 0.000 1.101 442 I CA -0.852 60.448 61.300 -0.000 0.000 1.031 442 I CB 2.006 40.007 38.000 -0.000 0.000 1.231 442 I HN 0.514 8.724 8.210 -0.000 0.000 0.427 443 Q N 5.365 125.165 119.800 -0.000 0.000 2.337 443 Q HA 0.464 4.804 4.340 -0.000 0.000 0.255 443 Q C -0.748 175.252 176.000 -0.000 0.000 0.997 443 Q CA -0.295 55.508 55.803 -0.000 0.000 0.925 443 Q CB 1.093 29.831 28.738 -0.000 0.000 1.212 443 Q HN 0.415 8.685 8.270 -0.000 0.000 0.436 444 L N 2.529 123.752 121.223 -0.000 0.000 2.357 444 L HA 0.373 4.713 4.340 -0.000 0.000 0.273 444 L C 0.651 177.521 176.870 -0.000 0.000 1.080 444 L CA -0.737 54.103 54.840 -0.000 0.000 0.803 444 L CB 0.693 42.752 42.059 -0.000 0.000 1.174 444 L HN 0.395 8.625 8.230 -0.000 0.000 0.443 445 N N 1.620 120.320 118.700 -0.000 0.000 2.493 445 N HA 0.204 4.944 4.740 -0.000 0.000 0.275 445 N C -0.498 175.012 175.510 -0.000 0.000 1.186 445 N CA -0.717 52.333 53.050 -0.000 0.000 0.978 445 N CB 0.845 39.332 38.487 -0.000 0.000 1.184 445 N HN 0.321 8.701 8.380 -0.000 0.000 0.487 446 K N 1.281 121.681 120.400 -0.000 0.000 2.412 446 K HA 0.135 4.455 4.320 -0.000 0.000 0.281 446 K C 0.415 177.015 176.600 -0.000 0.000 1.027 446 K CA 0.151 56.438 56.287 -0.000 0.000 0.989 446 K CB 0.010 32.510 32.500 -0.000 0.000 0.935 446 K HN 0.464 8.714 8.250 -0.000 0.000 0.475 447 T N 0.000 114.554 114.554 -0.000 0.000 0.000 447 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 447 T CA 0.000 62.100 62.100 -0.000 0.000 0.000 447 T CB 0.000 68.868 68.868 -0.000 0.000 0.000 447 T HN 0.000 8.240 8.240 -0.000 0.000 0.000