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 2ems_1_B DATA FIRST_RESID 404 DATA SEQUENCE KRRTGALTLS GGGKR 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 404 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 404 K C 0.000 176.600 176.600 -0.000 0.000 0.988 404 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 404 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 405 R N 1.120 121.620 120.500 -0.000 0.000 2.486 405 R HA 0.215 4.555 4.340 -0.000 0.000 0.388 405 R C 1.226 177.526 176.300 -0.000 0.000 0.810 405 R CA 0.758 56.858 56.100 -0.000 0.000 1.057 405 R CB -0.627 29.673 30.300 -0.000 0.000 1.670 405 R HN 0.649 8.919 8.270 -0.000 0.000 0.551 406 R N 0.103 120.603 120.500 -0.000 0.000 2.265 406 R HA -0.124 4.216 4.340 -0.000 0.000 0.268 406 R C 0.655 176.955 176.300 -0.000 0.000 1.178 406 R CA 2.162 58.262 56.100 -0.000 0.000 1.005 406 R CB -0.809 29.491 30.300 -0.000 0.000 0.891 406 R HN 0.478 8.748 8.270 -0.000 0.000 0.472 407 T N -1.432 113.122 114.554 -0.000 0.000 2.919 407 T HA 0.679 5.029 4.350 -0.000 0.000 0.282 407 T C -0.260 174.440 174.700 -0.000 0.000 1.020 407 T CA 0.101 62.201 62.100 -0.000 0.000 0.994 407 T CB 2.001 70.869 68.868 -0.000 0.000 1.180 407 T HN 0.428 8.668 8.240 -0.000 0.000 0.566 408 G N -0.329 108.471 108.800 -0.000 0.000 2.378 408 G HA2 0.585 4.545 3.960 -0.000 0.000 0.302 408 G HA3 0.585 4.545 3.960 -0.000 0.000 0.302 408 G C -1.648 173.252 174.900 -0.000 0.000 1.669 408 G CA 0.028 45.128 45.100 -0.000 0.000 0.920 408 G HN 0.919 9.209 8.290 -0.000 0.000 0.697 409 A N 0.929 123.749 122.820 -0.000 0.000 2.612 409 A HA 0.913 5.233 4.320 -0.000 0.000 0.293 409 A C -1.635 175.949 177.584 -0.000 0.000 1.075 409 A CA -0.603 51.434 52.037 -0.000 0.000 0.680 409 A CB 1.888 20.888 19.000 -0.000 0.000 1.279 409 A HN 1.899 10.049 8.150 -0.000 0.000 0.411 410 L N 1.492 122.715 121.223 -0.000 0.000 2.441 410 L HA 0.584 4.924 4.340 -0.000 0.000 0.270 410 L C -0.890 175.980 176.870 -0.000 0.000 0.973 410 L CA -0.245 54.595 54.840 -0.000 0.000 0.842 410 L CB 2.042 44.101 42.059 -0.000 0.000 1.239 410 L HN 0.782 9.012 8.230 -0.000 0.000 0.406 411 T N 5.791 120.345 114.554 -0.000 0.000 2.749 411 T HA 0.391 4.741 4.350 -0.000 0.000 0.295 411 T C 0.838 175.538 174.700 -0.000 0.000 0.936 411 T CA -0.204 61.896 62.100 -0.000 0.000 1.060 411 T CB 0.940 69.808 68.868 -0.000 0.000 0.904 411 T HN 0.458 8.698 8.240 -0.000 0.000 0.500 412 L N 1.528 122.751 121.223 -0.000 0.000 2.591 412 L HA 0.368 4.708 4.340 -0.000 0.000 0.197 412 L C 1.163 178.033 176.870 -0.000 0.000 1.537 412 L CA -0.910 53.930 54.840 -0.000 0.000 3.045 412 L CB -0.680 41.379 42.059 -0.000 0.000 2.859 412 L HN 0.378 8.608 8.230 -0.000 0.000 0.957 413 S N 0.748 116.448 115.700 -0.000 0.000 2.811 413 S HA 0.219 4.689 4.470 -0.000 0.000 0.325 413 S C 0.490 175.090 174.600 -0.000 0.000 1.224 413 S CA 0.559 58.759 58.200 -0.000 0.000 1.125 413 S CB -0.286 62.914 63.200 -0.000 0.000 0.867 413 S HN 0.745 9.055 8.310 -0.000 0.000 0.512 414 G N 1.230 110.030 108.800 -0.000 0.000 5.103 414 G HA2 0.452 4.412 3.960 -0.000 0.000 0.233 414 G HA3 0.452 4.412 3.960 -0.000 0.000 0.233 414 G C 0.789 175.689 174.900 -0.000 0.000 0.910 414 G CA 0.289 45.389 45.100 -0.000 0.000 0.763 414 G HN 1.224 9.514 8.290 -0.000 0.000 0.290 415 G N -0.187 108.613 108.800 -0.000 0.000 2.238 415 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.270 415 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.270 415 G C 1.449 176.349 174.900 -0.000 0.000 0.977 415 G CA 1.564 46.664 45.100 -0.000 0.000 0.639 415 G HN 1.411 9.701 8.290 -0.000 0.000 0.544 416 G N 0.218 109.018 108.800 -0.000 0.000 2.425 416 G HA2 0.354 4.314 3.960 -0.000 0.000 0.213 416 G HA3 0.354 4.314 3.960 -0.000 0.000 0.213 416 G C 1.218 176.118 174.900 -0.000 0.000 1.201 416 G CA 1.582 46.682 45.100 -0.000 0.000 0.799 416 G HN 1.577 9.867 8.290 -0.000 0.000 0.534 417 K N 0.697 121.097 120.400 -0.000 0.000 2.737 417 K HA 0.701 5.021 4.320 -0.000 0.000 0.251 417 K C 0.678 177.278 176.600 -0.000 0.000 1.280 417 K CA 1.274 57.561 56.287 -0.000 0.000 1.219 417 K CB -1.506 30.994 32.500 -0.000 0.000 1.587 417 K HN 1.556 9.806 8.250 -0.000 0.000 0.279 418 R N 0.000 120.500 120.500 -0.000 0.000 0.000 418 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 418 R CA 0.000 56.100 56.100 -0.000 0.000 0.000 418 R CB 0.000 30.300 30.300 -0.000 0.000 0.000 418 R HN 0.000 8.270 8.270 -0.000 0.000 0.000