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 3a0m_1_F DATA FIRST_RESID 4 DATA SEQUENCE PPGPPGPPGP PGPVGPPGPP GPPG 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 4 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 4 P C 0.000 177.300 177.300 -0.000 0.000 1.155 4 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 4 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 5 P HA 0.454 4.874 4.420 -0.000 0.000 0.267 5 P C 0.500 177.800 177.300 -0.000 0.000 1.200 5 P CA 0.154 63.254 63.100 -0.000 0.000 0.772 5 P CB 0.166 31.866 31.700 -0.000 0.000 0.855 6 G N 2.026 110.826 108.800 -0.000 0.000 2.651 6 G HA2 0.401 4.361 3.960 -0.000 0.000 0.260 6 G HA3 0.401 4.361 3.960 -0.000 0.000 0.260 6 G C -2.100 172.800 174.900 -0.000 0.000 1.216 6 G CA -0.803 44.297 45.100 -0.000 0.000 0.913 6 G HN 0.501 8.791 8.290 -0.000 0.000 0.535 7 P HA 0.340 4.760 4.420 -0.000 0.000 0.276 7 P C -2.440 174.860 177.300 -0.000 0.000 1.252 7 P CA -1.037 62.063 63.100 -0.000 0.000 0.802 7 P CB -0.214 31.486 31.700 -0.000 0.000 1.035 8 P HA 0.162 4.582 4.420 -0.000 0.000 0.268 8 P C 0.605 177.905 177.300 -0.000 0.000 1.208 8 P CA 0.084 63.184 63.100 -0.000 0.000 0.777 8 P CB -0.045 31.655 31.700 -0.000 0.000 0.875 9 G N 2.011 110.811 108.800 -0.000 0.000 2.683 9 G HA2 0.374 4.334 3.960 -0.000 0.000 0.260 9 G HA3 0.374 4.334 3.960 -0.000 0.000 0.260 9 G C -2.053 172.847 174.900 -0.000 0.000 1.238 9 G CA -0.713 44.387 45.100 -0.000 0.000 0.934 9 G HN 0.472 8.762 8.290 -0.000 0.000 0.534 10 P HA 0.355 4.775 4.420 -0.000 0.000 0.276 10 P C -2.490 174.810 177.300 -0.000 0.000 1.261 10 P CA -1.050 62.050 63.100 -0.000 0.000 0.800 10 P CB -0.196 31.504 31.700 -0.000 0.000 1.066 11 P HA 0.187 4.607 4.420 -0.000 0.000 0.267 11 P C 0.570 177.870 177.300 -0.000 0.000 1.200 11 P CA 0.078 63.178 63.100 -0.000 0.000 0.772 11 P CB -0.040 31.660 31.700 -0.000 0.000 0.855 12 G N 2.418 111.218 108.800 -0.000 0.000 2.653 12 G HA2 0.374 4.334 3.960 -0.000 0.000 0.265 12 G HA3 0.374 4.334 3.960 -0.000 0.000 0.265 12 G C -2.179 172.721 174.900 -0.000 0.000 1.237 12 G CA -0.758 44.342 45.100 -0.000 0.000 0.946 12 G HN 0.416 8.706 8.290 -0.000 0.000 0.522 13 P HA 0.295 4.715 4.420 -0.000 0.000 0.277 13 P C -2.386 174.914 177.300 -0.000 0.000 1.271 13 P CA -1.119 61.981 63.100 -0.000 0.000 0.795 13 P CB -0.139 31.561 31.700 -0.000 0.000 1.101 14 P HA 0.083 4.503 4.420 -0.000 0.000 0.269 14 P C 0.540 177.840 177.300 -0.000 0.000 1.209 14 P CA 0.212 63.312 63.100 -0.000 0.000 0.776 14 P CB 0.112 31.812 31.700 -0.000 0.000 0.876 15 G N 2.635 111.435 108.800 -0.000 0.000 2.716 15 G HA2 0.279 4.239 3.960 -0.000 0.000 0.251 15 G HA3 0.279 4.239 3.960 -0.000 0.000 0.251 15 G C -2.375 172.525 174.900 -0.000 0.000 1.224 15 G CA -0.847 44.253 45.100 -0.000 0.000 0.891 15 G HN 0.368 8.658 8.290 -0.000 0.000 0.561 16 P HA 0.105 4.525 4.420 -0.000 0.000 0.270 16 P C 0.212 177.512 177.300 -0.000 0.000 1.227 16 P CA -0.495 62.605 63.100 -0.000 0.000 0.788 16 P CB 0.381 32.081 31.700 -0.000 0.000 0.926 17 V N 1.244 121.158 119.914 -0.000 0.000 2.843 17 V HA 0.236 4.356 4.120 -0.000 0.000 0.305 17 V C 1.459 177.553 176.094 -0.000 0.000 1.065 17 V CA 0.525 62.825 62.300 -0.000 0.000 1.116 17 V CB 0.119 31.942 31.823 -0.000 0.000 0.968 17 V HN 0.773 8.963 8.190 -0.000 0.000 0.487 18 G N 4.679 113.479 108.800 -0.000 0.000 2.684 18 G HA2 0.391 4.351 3.960 -0.000 0.000 0.255 18 G HA3 0.391 4.351 3.960 -0.000 0.000 0.255 18 G C -2.241 172.659 174.900 -0.000 0.000 1.219 18 G CA -0.737 44.363 45.100 -0.000 0.000 0.901 18 G HN 0.653 8.943 8.290 -0.000 0.000 0.548 19 P HA 0.261 4.681 4.420 -0.000 0.000 0.274 19 P C -2.365 174.935 177.300 -0.000 0.000 1.246 19 P CA -0.971 62.129 63.100 -0.000 0.000 0.795 19 P CB -0.105 31.595 31.700 -0.000 0.000 1.006 20 P HA 0.162 4.582 4.420 -0.000 0.000 0.269 20 P C 0.652 177.952 177.300 -0.000 0.000 1.209 20 P CA 0.119 63.219 63.100 -0.000 0.000 0.776 20 P CB -0.025 31.675 31.700 -0.000 0.000 0.876 21 G N 2.341 111.141 108.800 -0.000 0.000 2.683 21 G HA2 0.382 4.342 3.960 -0.000 0.000 0.260 21 G HA3 0.382 4.342 3.960 -0.000 0.000 0.260 21 G C -2.037 172.863 174.900 -0.000 0.000 1.238 21 G CA -0.733 44.367 45.100 -0.000 0.000 0.934 21 G HN 0.483 8.773 8.290 -0.000 0.000 0.534 22 P HA 0.356 4.776 4.420 -0.000 0.000 0.276 22 P C -2.502 174.798 177.300 -0.000 0.000 1.261 22 P CA -1.042 62.058 63.100 -0.000 0.000 0.800 22 P CB -0.165 31.535 31.700 -0.000 0.000 1.066 23 P HA 0.194 4.614 4.420 -0.000 0.000 0.269 23 P C 0.582 177.882 177.300 -0.000 0.000 1.209 23 P CA 0.059 63.159 63.100 -0.000 0.000 0.776 23 P CB -0.034 31.666 31.700 -0.000 0.000 0.876 24 G N 2.646 111.446 108.800 -0.000 0.000 2.716 24 G HA2 0.302 4.262 3.960 -0.000 0.000 0.251 24 G HA3 0.302 4.262 3.960 -0.000 0.000 0.251 24 G C -2.031 172.869 174.900 -0.000 0.000 1.224 24 G CA -0.702 44.398 45.100 -0.000 0.000 0.891 24 G HN 0.457 8.747 8.290 -0.000 0.000 0.561 25 P HA 0.337 4.757 4.420 -0.000 0.000 0.276 25 P C -2.433 174.867 177.300 -0.000 0.000 1.252 25 P CA -1.014 62.086 63.100 -0.000 0.000 0.802 25 P CB 0.061 31.761 31.700 -0.000 0.000 1.035 26 P HA 0.227 4.647 4.420 -0.000 0.000 0.272 26 P C -0.192 177.108 177.300 -0.000 0.000 1.223 26 P CA -0.053 63.047 63.100 -0.000 0.000 0.784 26 P CB 0.239 31.939 31.700 -0.000 0.000 0.923 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