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 3a1h_1_B DATA FIRST_RESID 1 DATA SEQUENCE PPGPPGPPGP PGXTGPPGPP GPPGP 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 0.441 4.861 4.420 -0.000 0.000 0.267 2 P C 0.475 177.775 177.300 -0.000 0.000 1.201 2 P CA 0.156 63.256 63.100 -0.000 0.000 0.775 2 P CB 0.108 31.808 31.700 -0.000 0.000 0.854 3 G N 1.798 110.598 108.800 -0.000 0.000 2.588 3 G HA2 0.424 4.384 3.960 -0.000 0.000 0.278 3 G HA3 0.424 4.384 3.960 -0.000 0.000 0.278 3 G C -2.165 172.735 174.900 -0.000 0.000 1.307 3 G CA -0.814 44.286 45.100 -0.000 0.000 1.016 3 G HN 0.517 8.807 8.290 -0.000 0.000 0.503 4 P HA 0.333 4.753 4.420 -0.000 0.000 0.276 4 P C -2.509 174.791 177.300 -0.000 0.000 1.252 4 P CA -0.982 62.118 63.100 -0.000 0.000 0.802 4 P CB -0.061 31.639 31.700 -0.000 0.000 1.035 5 P HA 0.097 4.517 4.420 -0.000 0.000 0.267 5 P C 0.667 177.967 177.300 -0.000 0.000 1.201 5 P CA 0.284 63.383 63.100 -0.000 0.000 0.775 5 P CB -0.094 31.607 31.700 -0.000 0.000 0.854 6 G N 2.461 111.261 108.800 -0.000 0.000 2.716 6 G HA2 0.286 4.246 3.960 -0.000 0.000 0.251 6 G HA3 0.286 4.246 3.960 -0.000 0.000 0.251 6 G C -2.037 172.863 174.900 -0.000 0.000 1.224 6 G CA -0.692 44.408 45.100 -0.000 0.000 0.891 6 G HN 0.449 8.739 8.290 -0.000 0.000 0.561 7 P HA 0.317 4.737 4.420 -0.000 0.000 0.276 7 P C -2.434 174.866 177.300 -0.000 0.000 1.261 7 P CA -1.047 62.053 63.100 -0.000 0.000 0.800 7 P CB -0.276 31.424 31.700 -0.000 0.000 1.066 8 P HA 0.127 4.547 4.420 -0.000 0.000 0.265 8 P C 0.610 177.910 177.300 -0.000 0.000 1.187 8 P CA 0.245 63.345 63.100 -0.000 0.000 0.766 8 P CB -0.095 31.605 31.700 -0.000 0.000 0.820 9 G N 2.872 111.672 108.800 -0.000 0.000 2.684 9 G HA2 0.372 4.332 3.960 -0.000 0.000 0.255 9 G HA3 0.372 4.332 3.960 -0.000 0.000 0.255 9 G C -2.018 172.882 174.900 -0.000 0.000 1.219 9 G CA -0.773 44.327 45.100 -0.000 0.000 0.901 9 G HN 0.476 8.766 8.290 -0.000 0.000 0.548 10 P HA 0.285 4.705 4.420 -0.000 0.000 0.274 10 P C -2.483 174.817 177.300 -0.000 0.000 1.246 10 P CA -0.922 62.178 63.100 -0.000 0.000 0.795 10 P CB -0.243 31.457 31.700 -0.000 0.000 1.006 11 P HA 0.154 4.574 4.420 -0.000 0.000 0.265 11 P C 0.633 177.933 177.300 -0.000 0.000 1.193 11 P CA 0.188 63.288 63.100 -0.000 0.000 0.765 11 P CB -0.005 31.695 31.700 -0.000 0.000 0.823 15 G N 2.477 111.277 108.800 -0.000 0.000 2.750 15 G HA2 0.529 4.489 3.960 -0.000 0.000 0.250 15 G HA3 0.529 4.489 3.960 -0.000 0.000 0.250 15 G C -1.879 173.021 174.900 -0.000 0.000 1.230 15 G CA -0.644 44.456 45.100 -0.000 0.000 0.883 15 G HN 0.647 8.937 8.290 -0.000 0.000 0.573 16 P HA 0.376 4.796 4.420 -0.000 0.000 0.278 16 P C -2.452 174.848 177.300 -0.000 0.000 1.266 16 P CA -1.056 62.044 63.100 -0.000 0.000 0.807 16 P CB 0.207 31.907 31.700 -0.000 0.000 1.094 17 P HA 0.214 4.634 4.420 -0.000 0.000 0.270 17 P C 0.484 177.784 177.300 -0.000 0.000 1.223 17 P CA -0.024 63.076 63.100 -0.000 0.000 0.785 17 P CB -0.091 31.609 31.700 -0.000 0.000 0.923 18 G N 1.419 110.219 108.800 -0.000 0.000 2.651 18 G HA2 0.419 4.379 3.960 -0.000 0.000 0.260 18 G HA3 0.419 4.379 3.960 -0.000 0.000 0.260 18 G C -2.078 172.822 174.900 -0.000 0.000 1.216 18 G CA -0.793 44.307 45.100 -0.000 0.000 0.913 18 G HN 0.490 8.780 8.290 -0.000 0.000 0.535 19 P HA 0.331 4.751 4.420 -0.000 0.000 0.274 19 P C -2.472 174.828 177.300 -0.000 0.000 1.246 19 P CA -0.887 62.213 63.100 -0.000 0.000 0.795 19 P CB 0.109 31.809 31.700 -0.000 0.000 1.006 20 P HA 0.221 4.641 4.420 -0.000 0.000 0.272 20 P C 0.561 177.861 177.300 -0.000 0.000 1.230 20 P CA -0.099 63.001 63.100 -0.000 0.000 0.788 20 P CB 0.028 31.728 31.700 -0.000 0.000 0.949 21 G N 1.351 110.151 108.800 -0.000 0.000 2.553 21 G HA2 0.446 4.406 3.960 -0.000 0.000 0.278 21 G HA3 0.446 4.406 3.960 -0.000 0.000 0.278 21 G C -2.185 172.715 174.900 -0.000 0.000 1.349 21 G CA -0.671 44.429 45.100 -0.000 0.000 1.037 21 G HN 0.453 8.743 8.290 -0.000 0.000 0.508 22 P HA 0.437 4.857 4.420 -0.000 0.000 0.280 22 P C -2.609 174.691 177.300 -0.000 0.000 1.272 22 P CA -1.377 61.723 63.100 -0.000 0.000 0.819 22 P CB -0.092 31.608 31.700 -0.000 0.000 1.122 23 P HA 0.205 4.625 4.420 -0.000 0.000 0.266 23 P C 0.424 177.724 177.300 -0.000 0.000 1.195 23 P CA 0.199 63.299 63.100 -0.000 0.000 0.768 23 P CB -0.051 31.649 31.700 -0.000 0.000 0.838 24 G N 3.226 112.026 108.800 -0.000 0.000 2.544 24 G HA2 0.385 4.345 3.960 -0.000 0.000 0.242 24 G HA3 0.385 4.345 3.960 -0.000 0.000 0.242 24 G C -1.629 173.271 174.900 -0.000 0.000 1.247 24 G CA -0.678 44.422 45.100 -0.000 0.000 0.840 24 G HN 0.486 8.776 8.290 -0.000 0.000 0.578 25 P HA 0.000 4.420 4.420 -0.000 0.000 0.000 25 P CA 0.000 63.100 63.100 -0.000 0.000 0.000 25 P CB 0.000 31.700 31.700 -0.000 0.000 0.000