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_A 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 0.470 4.891 4.420 -0.000 0.000 0.268 2 P C 0.416 177.716 177.300 -0.000 0.000 1.208 2 P CA 0.105 63.205 63.100 -0.000 0.000 0.777 2 P CB 0.010 31.710 31.700 -0.000 0.000 0.875 3 G N 1.696 110.495 108.800 -0.000 0.000 2.653 3 G HA2 0.410 4.370 3.960 -0.000 0.000 0.265 3 G HA3 0.410 4.370 3.960 -0.000 0.000 0.265 3 G C -2.138 172.762 174.900 -0.000 0.000 1.237 3 G CA -0.818 44.282 45.100 -0.000 0.000 0.946 3 G HN 0.492 8.782 8.290 -0.000 0.000 0.522 4 P HA 0.334 4.754 4.420 -0.000 0.000 0.274 4 P C -2.477 174.823 177.300 -0.000 0.000 1.246 4 P CA -0.998 62.102 63.100 -0.000 0.000 0.795 4 P CB -0.169 31.531 31.700 -0.000 0.000 1.006 5 P HA 0.216 4.636 4.420 -0.000 0.000 0.269 5 P C 0.524 177.824 177.300 -0.000 0.000 1.215 5 P CA -0.029 63.071 63.100 -0.000 0.000 0.780 5 P CB 0.070 31.770 31.700 -0.000 0.000 0.898 6 G N 1.976 110.776 108.800 -0.000 0.000 2.684 6 G HA2 0.362 4.322 3.960 -0.000 0.000 0.255 6 G HA3 0.362 4.322 3.960 -0.000 0.000 0.255 6 G C -2.070 172.830 174.900 -0.000 0.000 1.219 6 G CA -0.733 44.367 45.100 -0.000 0.000 0.901 6 G HN 0.444 8.734 8.290 -0.000 0.000 0.548 7 P HA 0.316 4.736 4.420 -0.000 0.000 0.274 7 P C -2.384 174.916 177.300 -0.000 0.000 1.246 7 P CA -0.952 62.148 63.100 -0.000 0.000 0.795 7 P CB -0.241 31.459 31.700 -0.000 0.000 1.006 8 P HA 0.194 4.614 4.420 -0.000 0.000 0.269 8 P C 0.550 177.850 177.300 -0.000 0.000 1.217 8 P CA -0.016 63.084 63.100 -0.000 0.000 0.783 8 P CB -0.001 31.699 31.700 -0.000 0.000 0.898 9 G N 1.389 110.189 108.800 -0.000 0.000 2.588 9 G HA2 0.438 4.398 3.960 -0.000 0.000 0.278 9 G HA3 0.438 4.398 3.960 -0.000 0.000 0.278 9 G C -2.150 172.750 174.900 -0.000 0.000 1.307 9 G CA -0.798 44.302 45.100 -0.000 0.000 1.016 9 G HN 0.469 8.759 8.290 -0.000 0.000 0.503 10 P HA 0.328 4.748 4.420 -0.000 0.000 0.274 10 P C -2.398 174.902 177.300 -0.000 0.000 1.246 10 P CA -0.964 62.136 63.100 -0.000 0.000 0.795 10 P CB -0.236 31.465 31.700 -0.000 0.000 1.006 11 P HA 0.185 4.605 4.420 -0.000 0.000 0.268 11 P C 0.555 177.855 177.300 -0.000 0.000 1.208 11 P CA 0.046 63.146 63.100 -0.000 0.000 0.777 11 P CB 0.001 31.701 31.700 -0.000 0.000 0.875 12 G N 2.009 110.809 108.800 -0.000 0.000 2.651 12 G HA2 0.407 4.367 3.960 -0.000 0.000 0.260 12 G HA3 0.407 4.367 3.960 -0.000 0.000 0.260 12 G C -2.080 172.820 174.900 -0.000 0.000 1.216 12 G CA -0.740 44.360 45.100 -0.000 0.000 0.913 12 G HN 0.468 8.758 8.290 -0.000 0.000 0.535 13 P HA 0.358 4.778 4.420 -0.000 0.000 0.276 13 P C -2.480 174.820 177.300 -0.000 0.000 1.261 13 P CA -1.068 62.032 63.100 -0.000 0.000 0.800 13 P CB -0.151 31.549 31.700 -0.000 0.000 1.066 14 P HA 0.193 4.613 4.420 -0.000 0.000 0.268 14 P C 0.540 177.840 177.300 -0.000 0.000 1.208 14 P CA 0.054 63.154 63.100 -0.000 0.000 0.777 14 P CB -0.013 31.687 31.700 -0.000 0.000 0.875 15 G N 2.185 110.985 108.800 -0.000 0.000 2.651 15 G HA2 0.382 4.342 3.960 -0.000 0.000 0.260 15 G HA3 0.382 4.342 3.960 -0.000 0.000 0.260 15 G C -2.087 172.812 174.900 -0.000 0.000 1.216 15 G CA -0.744 44.356 45.100 -0.000 0.000 0.913 15 G HN 0.449 8.739 8.290 -0.000 0.000 0.535 16 P HA 0.326 4.746 4.420 -0.000 0.000 0.274 16 P C -2.404 174.896 177.300 -0.000 0.000 1.246 16 P CA -1.002 62.098 63.100 -0.000 0.000 0.795 16 P CB -0.278 31.422 31.700 -0.000 0.000 1.006 17 P HA 0.181 4.601 4.420 -0.000 0.000 0.268 17 P C 0.587 177.887 177.300 -0.000 0.000 1.208 17 P CA 0.045 63.145 63.100 -0.000 0.000 0.777 17 P CB -0.001 31.699 31.700 -0.000 0.000 0.875 18 G N 2.158 110.958 108.800 -0.000 0.000 2.684 18 G HA2 0.358 4.318 3.960 -0.000 0.000 0.255 18 G HA3 0.358 4.318 3.960 -0.000 0.000 0.255 18 G C -2.054 172.846 174.900 -0.000 0.000 1.219 18 G CA -0.723 44.377 45.100 -0.000 0.000 0.901 18 G HN 0.458 8.748 8.290 -0.000 0.000 0.548 19 P HA 0.325 4.745 4.420 -0.000 0.000 0.274 19 P C -2.372 174.928 177.300 -0.000 0.000 1.246 19 P CA -0.992 62.108 63.100 -0.000 0.000 0.795 19 P CB -0.254 31.446 31.700 -0.000 0.000 1.006 20 P HA 0.230 4.650 4.420 -0.000 0.000 0.270 20 P C 0.475 177.775 177.300 -0.000 0.000 1.223 20 P CA -0.046 63.054 63.100 -0.000 0.000 0.785 20 P CB 0.054 31.754 31.700 -0.000 0.000 0.923 21 G N 1.406 110.206 108.800 -0.000 0.000 2.621 21 G HA2 0.459 4.419 3.960 -0.000 0.000 0.271 21 G HA3 0.459 4.419 3.960 -0.000 0.000 0.271 21 G C -2.130 172.770 174.900 -0.000 0.000 1.236 21 G CA -0.798 44.302 45.100 -0.000 0.000 0.958 21 G HN 0.468 8.758 8.290 -0.000 0.000 0.512 22 P HA 0.371 4.791 4.420 -0.000 0.000 0.277 22 P C -2.502 174.798 177.300 -0.000 0.000 1.271 22 P CA -0.992 62.108 63.100 -0.000 0.000 0.795 22 P CB -0.110 31.590 31.700 -0.000 0.000 1.101 23 P HA 0.222 4.642 4.420 -0.000 0.000 0.269 23 P C 0.484 177.784 177.300 -0.000 0.000 1.215 23 P CA -0.002 63.098 63.100 -0.000 0.000 0.780 23 P CB -0.032 31.668 31.700 -0.000 0.000 0.898 24 G N 1.900 110.700 108.800 -0.000 0.000 2.621 24 G HA2 0.421 4.381 3.960 -0.000 0.000 0.271 24 G HA3 0.421 4.381 3.960 -0.000 0.000 0.271 24 G C -2.147 172.753 174.900 -0.000 0.000 1.236 24 G CA -0.794 44.306 45.100 -0.000 0.000 0.958 24 G HN 0.444 8.734 8.290 -0.000 0.000 0.512 25 P HA 0.326 4.746 4.420 -0.000 0.000 0.274 25 P C -2.415 174.885 177.300 -0.000 0.000 1.246 25 P CA -0.984 62.116 63.100 -0.000 0.000 0.795 25 P CB -0.266 31.434 31.700 -0.000 0.000 1.006 26 P HA 0.181 4.601 4.420 -0.000 0.000 0.268 26 P C 0.539 177.839 177.300 -0.000 0.000 1.208 26 P CA 0.075 63.175 63.100 -0.000 0.000 0.777 26 P CB 0.017 31.717 31.700 -0.000 0.000 0.875 27 G N 2.067 110.867 108.800 -0.000 0.000 2.651 27 G HA2 0.384 4.344 3.960 -0.000 0.000 0.260 27 G HA3 0.384 4.344 3.960 -0.000 0.000 0.260 27 G C -2.091 172.809 174.900 -0.000 0.000 1.216 27 G CA -0.789 44.311 45.100 -0.000 0.000 0.913 27 G HN 0.448 8.738 8.290 -0.000 0.000 0.535 28 P HA 0.249 4.669 4.420 -0.000 0.000 0.270 28 P C -1.913 175.387 177.300 -0.000 0.000 1.223 28 P CA -0.774 62.326 63.100 -0.000 0.000 0.785 28 P CB -0.245 31.455 31.700 -0.000 0.000 0.923 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