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 2v53_1_C DATA FIRST_RESID 1 DATA SEQUENCE GPXGPXGPXG PSGPRGQXGV MGFXGPKGPX GA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 11 P HA 0.320 nan 4.420 nan 0.000 0.267 11 P C 0.428 177.728 177.300 -0.001 0.000 1.201 11 P CA -0.148 62.951 63.100 -0.001 0.000 0.775 11 P CB 0.949 32.649 31.700 -0.001 0.000 0.854 12 S N 0.150 115.850 115.700 -0.001 0.000 2.549 12 S HA 0.326 4.796 4.470 -0.000 0.000 0.286 12 S C 1.059 175.659 174.600 -0.001 0.000 1.314 12 S CA 0.054 58.254 58.200 -0.001 0.000 1.062 12 S CB -0.200 63.000 63.200 -0.001 0.000 0.865 12 S HN 0.694 nan 8.310 nan 0.000 0.498 13 G N 4.270 113.069 108.800 -0.001 0.000 2.593 13 G HA2 0.362 4.322 3.960 -0.000 0.000 0.279 13 G HA3 0.362 4.322 3.960 -0.000 0.000 0.279 13 G C -2.624 172.275 174.900 -0.002 0.000 1.329 13 G CA -0.767 44.332 45.100 -0.001 0.000 1.036 13 G HN 0.643 nan 8.290 nan 0.000 0.555 14 P HA 0.379 nan 4.420 nan 0.000 0.303 14 P C -0.356 176.942 177.300 -0.003 0.000 1.350 14 P CA -0.983 62.115 63.100 -0.002 0.000 0.880 14 P CB 1.264 32.963 31.700 -0.003 0.000 1.018 15 R N 2.128 122.626 120.500 -0.003 0.000 2.481 15 R HA 0.127 4.467 4.340 -0.000 0.000 0.291 15 R C 0.620 176.918 176.300 -0.004 0.000 0.934 15 R CA 0.442 56.541 56.100 -0.003 0.000 1.116 15 R CB -0.366 29.932 30.300 -0.003 0.000 0.895 15 R HN 0.722 nan 8.270 nan 0.000 0.410 16 G N 3.449 112.246 108.800 -0.004 0.000 2.690 16 G HA2 -0.090 3.869 3.960 -0.000 0.000 0.239 16 G HA3 -0.090 3.869 3.960 -0.000 0.000 0.239 16 G C -0.245 174.651 174.900 -0.006 0.000 1.233 16 G CA -0.445 44.652 45.100 -0.005 0.000 0.847 16 G HN 0.852 nan 8.290 nan 0.000 0.588 20 V N 1.460 121.340 119.914 -0.058 0.000 3.239 20 V HA 0.133 4.253 4.120 -0.000 0.000 0.297 20 V C 1.630 177.665 176.094 -0.097 0.000 1.206 20 V CA 1.033 63.284 62.300 -0.082 0.000 1.325 20 V CB 0.417 32.173 31.823 -0.111 0.000 0.981 20 V HN 1.009 nan 8.190 nan 0.000 0.513 21 M N 2.820 122.356 119.600 -0.107 0.000 2.157 21 M HA 0.567 5.047 4.480 -0.000 0.000 0.304 21 M C 0.514 176.712 176.300 -0.170 0.000 1.171 21 M CA 0.412 55.649 55.300 -0.106 0.000 1.157 21 M CB 0.375 32.924 32.600 -0.084 0.000 1.403 21 M HN 0.652 nan 8.290 nan 0.000 0.473 22 G N 0.745 109.470 108.800 -0.125 0.000 2.580 22 G HA2 0.489 4.449 3.960 -0.000 0.000 0.278 22 G HA3 0.489 4.449 3.960 -0.000 0.000 0.278 22 G C -0.875 173.933 174.900 -0.155 0.000 1.212 22 G CA -0.994 44.025 45.100 -0.135 0.000 0.939 22 G HN 0.697 nan 8.290 nan 0.000 0.513 26 P HA 0.592 nan 4.420 nan 0.000 0.279 26 P C -0.005 177.299 177.300 0.007 0.000 1.239 26 P CA -0.346 62.758 63.100 0.007 0.000 0.789 26 P CB 0.766 32.467 31.700 0.002 0.000 0.933 27 K N 1.759 122.162 120.400 0.004 0.000 2.472 27 K HA 0.372 4.692 4.320 -0.000 0.000 0.280 27 K C 0.896 177.498 176.600 0.003 0.000 1.028 27 K CA 0.300 56.589 56.287 0.004 0.000 1.045 27 K CB -0.759 31.742 32.500 0.002 0.000 0.902 27 K HN 0.812 nan 8.250 nan 0.000 0.478 28 G N 3.352 112.154 108.800 0.004 0.000 2.614 28 G HA2 0.427 4.387 3.960 -0.000 0.000 0.239 28 G HA3 0.427 4.387 3.960 -0.000 0.000 0.239 28 G C -1.438 173.463 174.900 0.002 0.000 1.240 28 G CA -0.452 44.651 45.100 0.004 0.000 0.842 28 G HN 0.761 nan 8.290 nan 0.000 0.584 32 A N 0.000 122.820 122.820 0.001 0.000 0.000 32 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 32 A CA 0.000 52.037 52.037 0.001 0.000 0.000 32 A CB 0.000 19.000 19.000 0.001 0.000 0.000 32 A HN 0.000 nan 8.150 nan 0.000 0.000