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 3adm_1_A DATA FIRST_RESID 1 DATA SEQUENCE PPGPPGPPGP PGXSGPPGPP GPPGPPG 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 0.442 4.862 4.420 -0.000 0.000 0.267 2 P C 0.355 177.655 177.300 -0.000 0.000 1.200 2 P CA -0.118 62.982 63.100 -0.000 0.000 0.772 2 P CB 0.288 31.988 31.700 -0.000 0.000 0.855 3 G N 2.031 110.831 108.800 -0.000 0.000 2.653 3 G HA2 0.402 4.362 3.960 -0.000 0.000 0.265 3 G HA3 0.402 4.362 3.960 -0.000 0.000 0.265 3 G C -2.120 172.780 174.900 -0.000 0.000 1.237 3 G CA -0.805 44.295 45.100 -0.000 0.000 0.946 3 G HN 0.504 8.794 8.290 -0.000 0.000 0.522 4 P HA 0.333 4.753 4.420 -0.000 0.000 0.276 4 P C -2.477 174.823 177.300 -0.000 0.000 1.261 4 P CA -1.012 62.088 63.100 -0.000 0.000 0.800 4 P CB -0.231 31.469 31.700 -0.000 0.000 1.066 5 P HA 0.175 4.595 4.420 -0.000 0.000 0.268 5 P C 0.567 177.867 177.300 -0.000 0.000 1.208 5 P CA 0.088 63.188 63.100 -0.000 0.000 0.777 5 P CB -0.011 31.689 31.700 -0.000 0.000 0.875 6 G N 2.305 111.105 108.800 -0.000 0.000 2.684 6 G HA2 0.332 4.292 3.960 -0.000 0.000 0.255 6 G HA3 0.332 4.292 3.960 -0.000 0.000 0.255 6 G C -2.059 172.841 174.900 -0.000 0.000 1.219 6 G CA -0.725 44.375 45.100 -0.000 0.000 0.901 6 G HN 0.436 8.726 8.290 -0.000 0.000 0.548 7 P HA 0.297 4.717 4.420 -0.000 0.000 0.272 7 P C -2.373 174.927 177.300 -0.000 0.000 1.240 7 P CA -0.951 62.149 63.100 -0.000 0.000 0.791 7 P CB -0.367 31.333 31.700 -0.000 0.000 0.978 8 P HA 0.184 4.604 4.420 -0.000 0.000 0.269 8 P C 0.608 177.908 177.300 -0.000 0.000 1.215 8 P CA 0.024 63.124 63.100 -0.000 0.000 0.780 8 P CB 0.024 31.724 31.700 -0.000 0.000 0.898 9 G N 1.988 110.788 108.800 -0.000 0.000 2.683 9 G HA2 0.364 4.324 3.960 -0.000 0.000 0.260 9 G HA3 0.364 4.324 3.960 -0.000 0.000 0.260 9 G C -2.068 172.832 174.900 -0.000 0.000 1.238 9 G CA -0.710 44.390 45.100 -0.000 0.000 0.934 9 G HN 0.471 8.761 8.290 -0.000 0.000 0.534 10 P HA 0.339 4.759 4.420 -0.000 0.000 0.276 10 P C -2.485 174.815 177.300 -0.000 0.000 1.252 10 P CA -1.044 62.056 63.100 -0.000 0.000 0.802 10 P CB -0.155 31.545 31.700 -0.000 0.000 1.035 11 P HA 0.169 4.589 4.420 -0.000 0.000 0.266 11 P C 0.634 177.934 177.300 -0.000 0.000 1.195 11 P CA 0.138 63.238 63.100 -0.000 0.000 0.768 11 P CB -0.002 31.698 31.700 -0.000 0.000 0.838 15 G N 1.784 110.584 108.800 -0.000 0.000 2.651 15 G HA2 0.571 4.531 3.960 -0.000 0.000 0.260 15 G HA3 0.571 4.531 3.960 -0.000 0.000 0.260 15 G C -2.236 172.664 174.900 -0.000 0.000 1.216 15 G CA -0.756 44.344 45.100 -0.000 0.000 0.913 15 G HN 0.517 8.807 8.290 -0.000 0.000 0.535 16 P HA 0.350 4.770 4.420 -0.000 0.000 0.276 16 P C -2.462 174.838 177.300 -0.000 0.000 1.252 16 P CA -1.019 62.081 63.100 -0.000 0.000 0.802 16 P CB -0.084 31.616 31.700 -0.000 0.000 1.035 17 P HA 0.177 4.597 4.420 -0.000 0.000 0.267 17 P C 0.572 177.872 177.300 -0.000 0.000 1.200 17 P CA 0.080 63.180 63.100 -0.000 0.000 0.772 17 P CB -0.034 31.666 31.700 -0.000 0.000 0.855 18 G N 2.286 111.086 108.800 -0.000 0.000 2.684 18 G HA2 0.383 4.343 3.960 -0.000 0.000 0.255 18 G HA3 0.383 4.343 3.960 -0.000 0.000 0.255 18 G C -2.106 172.794 174.900 -0.000 0.000 1.219 18 G CA -0.743 44.357 45.100 -0.000 0.000 0.901 18 G HN 0.450 8.740 8.290 -0.000 0.000 0.548 19 P HA 0.336 4.756 4.420 -0.000 0.000 0.276 19 P C -2.379 174.921 177.300 -0.000 0.000 1.252 19 P CA -1.037 62.063 63.100 -0.000 0.000 0.802 19 P CB -0.155 31.545 31.700 -0.000 0.000 1.035 20 P HA 0.201 4.621 4.420 -0.000 0.000 0.270 20 P C 0.534 177.834 177.300 -0.000 0.000 1.223 20 P CA -0.019 63.081 63.100 -0.000 0.000 0.785 20 P CB 0.013 31.713 31.700 -0.000 0.000 0.923 21 G N 1.619 110.419 108.800 -0.000 0.000 2.651 21 G HA2 0.403 4.363 3.960 -0.000 0.000 0.260 21 G HA3 0.403 4.363 3.960 -0.000 0.000 0.260 21 G C -2.056 172.844 174.900 -0.000 0.000 1.216 21 G CA -0.728 44.372 45.100 -0.000 0.000 0.913 21 G HN 0.475 8.765 8.290 -0.000 0.000 0.535 22 P HA 0.360 4.780 4.420 -0.000 0.000 0.277 22 P C -2.483 174.817 177.300 -0.000 0.000 1.271 22 P CA -1.030 62.070 63.100 -0.000 0.000 0.795 22 P CB -0.210 31.490 31.700 -0.000 0.000 1.101 23 P HA 0.213 4.633 4.420 -0.000 0.000 0.269 23 P C 0.503 177.803 177.300 -0.000 0.000 1.215 23 P CA 0.016 63.116 63.100 -0.000 0.000 0.780 23 P CB -0.030 31.670 31.700 -0.000 0.000 0.898 24 G N 2.278 111.078 108.800 -0.000 0.000 2.684 24 G HA2 0.341 4.301 3.960 -0.000 0.000 0.255 24 G HA3 0.341 4.301 3.960 -0.000 0.000 0.255 24 G C -2.101 172.799 174.900 -0.000 0.000 1.219 24 G CA -0.727 44.373 45.100 -0.000 0.000 0.901 24 G HN 0.443 8.733 8.290 -0.000 0.000 0.548 25 P HA 0.314 4.734 4.420 -0.000 0.000 0.274 25 P C -2.385 174.915 177.300 -0.000 0.000 1.237 25 P CA -0.990 62.110 63.100 -0.000 0.000 0.793 25 P CB -0.042 31.658 31.700 -0.000 0.000 0.977 26 P HA 0.183 4.603 4.420 -0.000 0.000 0.268 26 P C 0.118 177.418 177.300 -0.000 0.000 1.208 26 P CA 0.016 63.116 63.100 -0.000 0.000 0.777 26 P CB 0.137 31.837 31.700 -0.000 0.000 0.875 27 G N 0.000 108.800 108.800 -0.000 0.000 5.446 27 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 27 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 27 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 27 G HN 0.000 8.290 8.290 -0.000 0.000 0.925