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 3hqm_1_D DATA FIRST_RESID 1360 DATA SEQUENCE PDVSSST 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 1360 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 1360 P C 0.000 177.300 177.300 -0.000 0.000 1.155 1360 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 1360 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 1361 D N 0.844 121.244 120.400 -0.000 0.000 2.358 1361 D HA 0.467 5.107 4.640 -0.000 0.000 0.258 1361 D C 0.170 176.470 176.300 -0.000 0.000 1.223 1361 D CA -0.119 53.881 54.000 -0.000 0.000 0.886 1361 D CB 0.700 41.500 40.800 -0.000 0.000 1.120 1361 D HN 0.288 8.658 8.370 -0.000 0.000 0.482 1362 V N 2.445 122.359 119.914 -0.000 0.000 2.432 1362 V HA 0.627 4.747 4.120 -0.000 0.000 0.275 1362 V C 0.788 176.882 176.094 -0.000 0.000 1.043 1362 V CA -0.090 62.210 62.300 -0.000 0.000 0.925 1362 V CB 0.724 32.547 31.823 -0.000 0.000 0.985 1362 V HN 0.928 9.118 8.190 -0.000 0.000 0.466 1363 S N 3.218 118.918 115.700 -0.000 0.000 2.720 1363 S HA 0.779 5.249 4.470 -0.000 0.000 0.287 1363 S C -0.604 173.996 174.600 -0.000 0.000 1.168 1363 S CA -0.691 57.509 58.200 -0.000 0.000 0.832 1363 S CB 2.057 65.257 63.200 -0.000 0.000 1.166 1363 S HN 0.687 8.997 8.310 -0.000 0.000 0.493 1364 S N -0.374 115.326 115.700 -0.000 0.000 2.536 1364 S HA 0.630 5.100 4.470 -0.000 0.000 0.298 1364 S C 0.547 175.147 174.600 -0.000 0.000 1.083 1364 S CA -0.017 58.183 58.200 -0.000 0.000 0.995 1364 S CB 1.549 64.749 63.200 -0.000 0.000 1.058 1364 S HN 1.280 9.590 8.310 -0.000 0.000 0.488 1365 S N 1.746 117.446 115.700 -0.000 0.000 2.523 1365 S HA 0.203 4.673 4.470 -0.000 0.000 0.217 1365 S C 0.735 175.335 174.600 -0.000 0.000 0.996 1365 S CA 0.215 58.415 58.200 -0.000 0.000 0.921 1365 S CB -0.461 62.739 63.200 -0.000 0.000 0.829 1365 S HN 0.847 9.157 8.310 -0.000 0.000 0.495 1366 T N 0.000 114.554 114.554 -0.000 0.000 3.816 1366 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 1366 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 1366 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 1366 T HN 0.000 8.240 8.240 -0.000 0.000 0.658