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 1k6f_1_B DATA FIRST_RESID 1 DATA SEQUENCE PPGPPGPPGP PGPPGPPGPP GPPGPPGPP 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 1 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 1 P C 0.000 177.300 177.300 -0.000 0.000 1.155 1 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 1 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 2 P HA 0.434 4.854 4.420 -0.000 0.000 0.268 2 P C 0.464 177.764 177.300 -0.000 0.000 1.208 2 P CA 0.105 63.205 63.100 -0.000 0.000 0.777 2 P CB 0.136 31.836 31.700 -0.000 0.000 0.875 3 G N 1.629 110.429 108.800 -0.000 0.000 2.653 3 G HA2 0.418 4.378 3.960 -0.000 0.000 0.265 3 G HA3 0.418 4.378 3.960 -0.000 0.000 0.265 3 G C -2.127 172.773 174.900 -0.000 0.000 1.237 3 G CA -0.805 44.295 45.100 -0.000 0.000 0.946 3 G HN 0.511 8.801 8.290 -0.000 0.000 0.522 4 P HA 0.339 4.759 4.420 -0.000 0.000 0.274 4 P C -2.411 174.889 177.300 -0.000 0.000 1.246 4 P CA -1.033 62.067 63.100 -0.000 0.000 0.795 4 P CB -0.201 31.499 31.700 -0.000 0.000 1.006 5 P HA 0.199 4.619 4.420 -0.000 0.000 0.269 5 P C 0.550 177.850 177.300 -0.000 0.000 1.215 5 P CA 0.018 63.118 63.100 -0.000 0.000 0.780 5 P CB 0.030 31.730 31.700 -0.000 0.000 0.898 6 G N 1.885 110.685 108.800 -0.000 0.000 2.684 6 G HA2 0.389 4.349 3.960 -0.000 0.000 0.255 6 G HA3 0.389 4.349 3.960 -0.000 0.000 0.255 6 G C -2.073 172.827 174.900 -0.000 0.000 1.219 6 G CA -0.711 44.389 45.100 -0.000 0.000 0.901 6 G HN 0.459 8.749 8.290 -0.000 0.000 0.548 7 P HA 0.357 4.777 4.420 -0.000 0.000 0.276 7 P C -2.490 174.810 177.300 -0.000 0.000 1.261 7 P CA -1.070 62.031 63.100 -0.000 0.000 0.800 7 P CB -0.147 31.553 31.700 -0.000 0.000 1.066 8 P HA 0.199 4.619 4.420 -0.000 0.000 0.267 8 P C 0.568 177.868 177.300 -0.000 0.000 1.200 8 P CA 0.037 63.137 63.100 -0.000 0.000 0.772 8 P CB 0.004 31.704 31.700 -0.000 0.000 0.855 9 G N 2.263 111.063 108.800 -0.000 0.000 2.653 9 G HA2 0.379 4.339 3.960 -0.000 0.000 0.265 9 G HA3 0.379 4.339 3.960 -0.000 0.000 0.265 9 G C -2.098 172.802 174.900 -0.000 0.000 1.237 9 G CA -0.739 44.361 45.100 -0.000 0.000 0.946 9 G HN 0.439 8.729 8.290 -0.000 0.000 0.522 10 P HA 0.332 4.752 4.420 -0.000 0.000 0.274 10 P C -2.397 174.903 177.300 -0.000 0.000 1.246 10 P CA -1.032 62.068 63.100 -0.000 0.000 0.795 10 P CB -0.340 31.360 31.700 -0.000 0.000 1.006 11 P HA 0.182 4.602 4.420 -0.000 0.000 0.267 11 P C 0.613 177.913 177.300 -0.000 0.000 1.200 11 P CA 0.049 63.149 63.100 -0.000 0.000 0.772 11 P CB 0.037 31.737 31.700 -0.000 0.000 0.855 12 G N 2.416 111.216 108.800 -0.000 0.000 2.716 12 G HA2 0.333 4.293 3.960 -0.000 0.000 0.251 12 G HA3 0.333 4.293 3.960 -0.000 0.000 0.251 12 G C -2.034 172.866 174.900 -0.000 0.000 1.224 12 G CA -0.714 44.386 45.100 -0.000 0.000 0.891 12 G HN 0.463 8.753 8.290 -0.000 0.000 0.561 13 P HA 0.328 4.748 4.420 -0.000 0.000 0.274 13 P C -2.393 174.907 177.300 -0.000 0.000 1.246 13 P CA -0.993 62.107 63.100 -0.000 0.000 0.795 13 P CB -0.192 31.508 31.700 -0.000 0.000 1.006 14 P HA 0.235 4.655 4.420 -0.000 0.000 0.269 14 P C 0.510 177.810 177.300 -0.000 0.000 1.215 14 P CA -0.054 63.046 63.100 -0.000 0.000 0.780 14 P CB 0.082 31.782 31.700 -0.000 0.000 0.898 15 G N 1.672 110.472 108.800 -0.000 0.000 2.621 15 G HA2 0.430 4.390 3.960 -0.000 0.000 0.271 15 G HA3 0.430 4.390 3.960 -0.000 0.000 0.271 15 G C -2.091 172.809 174.900 -0.000 0.000 1.236 15 G CA -0.768 44.333 45.100 -0.000 0.000 0.958 15 G HN 0.466 8.756 8.290 -0.000 0.000 0.512 16 P HA 0.361 4.781 4.420 -0.000 0.000 0.277 16 P C -2.466 174.834 177.300 -0.000 0.000 1.271 16 P CA -0.977 62.123 63.100 -0.000 0.000 0.795 16 P CB -0.261 31.439 31.700 -0.000 0.000 1.101 17 P HA 0.219 4.639 4.420 -0.000 0.000 0.269 17 P C 0.489 177.789 177.300 -0.000 0.000 1.215 17 P CA 0.007 63.107 63.100 -0.000 0.000 0.780 17 P CB -0.038 31.662 31.700 -0.000 0.000 0.898 18 G N 1.706 110.506 108.800 -0.000 0.000 2.588 18 G HA2 0.451 4.411 3.960 -0.000 0.000 0.278 18 G HA3 0.451 4.411 3.960 -0.000 0.000 0.278 18 G C -2.191 172.709 174.900 -0.000 0.000 1.307 18 G CA -0.807 44.293 45.100 -0.000 0.000 1.016 18 G HN 0.442 8.732 8.290 -0.000 0.000 0.503 19 P HA 0.348 4.768 4.420 -0.000 0.000 0.276 19 P C -2.491 174.809 177.300 -0.000 0.000 1.252 19 P CA -1.037 62.063 63.100 -0.000 0.000 0.802 19 P CB -0.248 31.452 31.700 -0.000 0.000 1.035 20 P HA 0.189 4.609 4.420 -0.000 0.000 0.267 20 P C 0.577 177.877 177.300 -0.000 0.000 1.200 20 P CA 0.105 63.205 63.100 -0.000 0.000 0.772 20 P CB 0.054 31.754 31.700 -0.000 0.000 0.855 21 G N 2.664 111.464 108.800 -0.000 0.000 2.683 21 G HA2 0.357 4.317 3.960 -0.000 0.000 0.260 21 G HA3 0.357 4.317 3.960 -0.000 0.000 0.260 21 G C -2.066 172.834 174.900 -0.000 0.000 1.238 21 G CA -0.749 44.351 45.100 -0.000 0.000 0.934 21 G HN 0.440 8.730 8.290 -0.000 0.000 0.534 22 P HA 0.312 4.732 4.420 -0.000 0.000 0.274 22 P C -2.393 174.907 177.300 -0.000 0.000 1.246 22 P CA -0.949 62.151 63.100 -0.000 0.000 0.795 22 P CB -0.275 31.425 31.700 -0.000 0.000 1.006 23 P HA 0.201 4.621 4.420 -0.000 0.000 0.269 23 P C 0.544 177.844 177.300 -0.000 0.000 1.215 23 P CA -0.011 63.089 63.100 -0.000 0.000 0.780 23 P CB 0.030 31.730 31.700 -0.000 0.000 0.898 24 G N 1.682 110.482 108.800 -0.000 0.000 2.653 24 G HA2 0.415 4.375 3.960 -0.000 0.000 0.265 24 G HA3 0.415 4.375 3.960 -0.000 0.000 0.265 24 G C -2.139 172.761 174.900 -0.000 0.000 1.237 24 G CA -0.757 44.343 45.100 -0.000 0.000 0.946 24 G HN 0.445 8.735 8.290 -0.000 0.000 0.522 25 P HA 0.342 4.762 4.420 -0.000 0.000 0.276 25 P C -2.403 174.897 177.300 -0.000 0.000 1.252 25 P CA -1.041 62.059 63.100 -0.000 0.000 0.802 25 P CB -0.241 31.459 31.700 -0.000 0.000 1.035 26 P HA 0.203 4.623 4.420 -0.000 0.000 0.269 26 P C 0.528 177.828 177.300 -0.000 0.000 1.215 26 P CA 0.032 63.132 63.100 -0.000 0.000 0.780 26 P CB 0.051 31.751 31.700 -0.000 0.000 0.898 27 G N 2.036 110.836 108.800 -0.000 0.000 2.651 27 G HA2 0.401 4.361 3.960 -0.000 0.000 0.260 27 G HA3 0.401 4.361 3.960 -0.000 0.000 0.260 27 G C -2.155 172.745 174.900 -0.000 0.000 1.216 27 G CA -0.758 44.342 45.100 -0.000 0.000 0.913 27 G HN 0.443 8.733 8.290 -0.000 0.000 0.535 28 P HA 0.337 4.757 4.420 -0.000 0.000 0.276 28 P C -2.063 175.237 177.300 -0.000 0.000 1.244 28 P CA -0.925 62.175 63.100 -0.000 0.000 0.801 28 P CB -0.198 31.502 31.700 -0.000 0.000 1.006 29 P HA 0.000 4.420 4.420 -0.000 0.000 0.000 29 P CA 0.000 63.100 63.100 -0.000 0.000 0.000 29 P CB 0.000 31.700 31.700 -0.000 0.000 0.000