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 1x1k_1_E DATA FIRST_RESID 1 DATA SEQUENCE PPGPPGPPGP PGPXGPPGPP GPPGPP 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 0.496 4.916 4.420 -0.000 0.000 0.272 2 P C 0.382 177.682 177.300 -0.000 0.000 1.223 2 P CA 0.032 63.132 63.100 -0.000 0.000 0.784 2 P CB 0.201 31.901 31.700 -0.000 0.000 0.923 3 G N 1.708 110.508 108.800 -0.000 0.000 2.621 3 G HA2 0.425 4.385 3.960 -0.000 0.000 0.271 3 G HA3 0.425 4.385 3.960 -0.000 0.000 0.271 3 G C -2.128 172.772 174.900 -0.000 0.000 1.236 3 G CA -0.830 44.270 45.100 -0.000 0.000 0.958 3 G HN 0.499 8.789 8.290 -0.000 0.000 0.512 4 P HA 0.339 4.759 4.420 -0.000 0.000 0.276 4 P C -2.476 174.824 177.300 -0.000 0.000 1.261 4 P CA -0.926 62.174 63.100 -0.000 0.000 0.800 4 P CB -0.112 31.588 31.700 -0.000 0.000 1.066 5 P HA 0.220 4.640 4.420 -0.000 0.000 0.269 5 P C 0.500 177.800 177.300 -0.000 0.000 1.215 5 P CA -0.045 63.055 63.100 -0.000 0.000 0.780 5 P CB -0.008 31.692 31.700 -0.000 0.000 0.898 6 G N 1.800 110.600 108.800 -0.000 0.000 2.684 6 G HA2 0.370 4.330 3.960 -0.000 0.000 0.255 6 G HA3 0.370 4.330 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 -0.705 44.395 45.100 -0.000 0.000 0.901 6 G HN 0.451 8.741 8.290 -0.000 0.000 0.548 7 P HA 0.354 4.774 4.420 -0.000 0.000 0.277 7 P C -2.491 174.809 177.300 -0.000 0.000 1.271 7 P CA -1.016 62.084 63.100 -0.000 0.000 0.795 7 P CB -0.200 31.500 31.700 -0.000 0.000 1.101 8 P HA 0.211 4.631 4.420 -0.000 0.000 0.269 8 P C 0.527 177.827 177.300 -0.000 0.000 1.215 8 P CA 0.007 63.107 63.100 -0.000 0.000 0.780 8 P CB -0.038 31.662 31.700 -0.000 0.000 0.898 9 G N 2.164 110.964 108.800 -0.000 0.000 2.683 9 G HA2 0.332 4.292 3.960 -0.000 0.000 0.260 9 G HA3 0.332 4.292 3.960 -0.000 0.000 0.260 9 G C -2.056 172.844 174.900 -0.000 0.000 1.238 9 G CA -0.721 44.379 45.100 -0.000 0.000 0.934 9 G HN 0.450 8.740 8.290 -0.000 0.000 0.534 10 P HA 0.309 4.729 4.420 -0.000 0.000 0.274 10 P C -2.460 174.840 177.300 -0.000 0.000 1.246 10 P CA -0.952 62.148 63.100 -0.000 0.000 0.795 10 P CB -0.216 31.484 31.700 -0.000 0.000 1.006 11 P HA 0.182 4.602 4.420 -0.000 0.000 0.269 11 P C 0.580 177.880 177.300 -0.000 0.000 1.209 11 P CA 0.061 63.161 63.100 -0.000 0.000 0.776 11 P CB -0.004 31.696 31.700 -0.000 0.000 0.876 12 G N 2.316 111.116 108.800 -0.000 0.000 2.684 12 G HA2 0.345 4.305 3.960 -0.000 0.000 0.255 12 G HA3 0.345 4.305 3.960 -0.000 0.000 0.255 12 G C -1.762 173.138 174.900 -0.000 0.000 1.219 12 G CA -0.691 44.409 45.100 -0.000 0.000 0.901 12 G HN 0.471 8.761 8.290 -0.000 0.000 0.548 16 P HA 0.493 4.913 4.420 -0.000 0.000 0.274 16 P C -2.313 174.987 177.300 -0.000 0.000 1.246 16 P CA -0.746 62.354 63.100 -0.000 0.000 0.795 16 P CB -0.114 31.586 31.700 -0.000 0.000 1.006 17 P HA 0.174 4.594 4.420 -0.000 0.000 0.272 17 P C 0.414 177.714 177.300 -0.000 0.000 1.223 17 P CA -0.071 63.029 63.100 -0.000 0.000 0.784 17 P CB 0.262 31.962 31.700 -0.000 0.000 0.923 18 G N 2.438 111.238 108.800 -0.000 0.000 2.684 18 G HA2 0.360 4.320 3.960 -0.000 0.000 0.255 18 G HA3 0.360 4.320 3.960 -0.000 0.000 0.255 18 G C -1.993 172.907 174.900 -0.000 0.000 1.219 18 G CA -0.722 44.378 45.100 -0.000 0.000 0.901 18 G HN 0.495 8.785 8.290 -0.000 0.000 0.548 19 P HA 0.359 4.779 4.420 -0.000 0.000 0.276 19 P C -2.475 174.825 177.300 -0.000 0.000 1.261 19 P CA -1.073 62.027 63.100 -0.000 0.000 0.800 19 P CB -0.170 31.530 31.700 -0.000 0.000 1.066 20 P HA 0.206 4.626 4.420 -0.000 0.000 0.269 20 P C 0.560 177.860 177.300 -0.000 0.000 1.209 20 P CA 0.025 63.125 63.100 -0.000 0.000 0.776 20 P CB -0.024 31.676 31.700 -0.000 0.000 0.876 21 G N 2.359 111.159 108.800 -0.000 0.000 2.683 21 G HA2 0.341 4.301 3.960 -0.000 0.000 0.260 21 G HA3 0.341 4.301 3.960 -0.000 0.000 0.260 21 G C -2.059 172.841 174.900 -0.000 0.000 1.238 21 G CA -0.735 44.365 45.100 -0.000 0.000 0.934 21 G HN 0.453 8.743 8.290 -0.000 0.000 0.534 22 P HA 0.304 4.724 4.420 -0.000 0.000 0.274 22 P C -2.431 174.869 177.300 -0.000 0.000 1.246 22 P CA -0.980 62.120 63.100 -0.000 0.000 0.795 22 P CB -0.338 31.362 31.700 -0.000 0.000 1.006 23 P HA 0.169 4.589 4.420 -0.000 0.000 0.267 23 P C 0.591 177.891 177.300 -0.000 0.000 1.200 23 P CA 0.141 63.242 63.100 -0.000 0.000 0.772 23 P CB 0.016 31.716 31.700 -0.000 0.000 0.855 24 G N 2.410 111.210 108.800 -0.000 0.000 2.653 24 G HA2 0.387 4.347 3.960 -0.000 0.000 0.265 24 G HA3 0.387 4.347 3.960 -0.000 0.000 0.265 24 G C -2.118 172.782 174.900 -0.000 0.000 1.237 24 G CA -0.747 44.353 45.100 -0.000 0.000 0.946 24 G HN 0.435 8.725 8.290 -0.000 0.000 0.522 25 P HA 0.287 4.707 4.420 -0.000 0.000 0.274 25 P C -1.720 175.580 177.300 -0.000 0.000 1.256 25 P CA -0.860 62.240 63.100 -0.000 0.000 0.795 25 P CB -0.425 31.275 31.700 -0.000 0.000 1.038 26 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 26 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 26 P CB 0.000 31.700 31.700 -0.000 0.000 0.726