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_C 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 0.744 121.144 120.400 -0.000 0.000 2.346 1361 D HA 0.463 5.103 4.640 -0.000 0.000 0.260 1361 D C 0.199 176.499 176.300 -0.000 0.000 1.252 1361 D CA -0.095 53.905 54.000 -0.000 0.000 0.895 1361 D CB 0.602 41.402 40.800 -0.000 0.000 1.097 1361 D HN 0.285 8.655 8.370 -0.000 0.000 0.489 1362 V N 2.397 122.311 119.914 -0.000 0.000 2.465 1362 V HA 0.641 4.761 4.120 -0.000 0.000 0.279 1362 V C 0.783 176.877 176.094 -0.000 0.000 1.045 1362 V CA -0.056 62.244 62.300 -0.000 0.000 0.938 1362 V CB 0.757 32.580 31.823 -0.000 0.000 0.986 1362 V HN 0.939 9.129 8.190 -0.000 0.000 0.467 1363 S N 3.122 118.822 115.700 -0.000 0.000 2.720 1363 S HA 0.774 5.244 4.470 -0.000 0.000 0.287 1363 S C -0.660 173.940 174.600 -0.000 0.000 1.168 1363 S CA -0.687 57.513 58.200 -0.000 0.000 0.832 1363 S CB 2.053 65.253 63.200 -0.000 0.000 1.166 1363 S HN 0.717 9.027 8.310 -0.000 0.000 0.493 1364 S N -0.295 115.405 115.700 -0.000 0.000 2.536 1364 S HA 0.622 5.092 4.470 -0.000 0.000 0.298 1364 S C 0.574 175.174 174.600 -0.000 0.000 1.083 1364 S CA -0.005 58.195 58.200 -0.000 0.000 0.995 1364 S CB 1.564 64.764 63.200 -0.000 0.000 1.058 1364 S HN 1.299 9.609 8.310 -0.000 0.000 0.488 1365 S N 2.008 117.708 115.700 -0.000 0.000 2.524 1365 S HA 0.177 4.647 4.470 -0.000 0.000 0.215 1365 S C 0.839 175.439 174.600 -0.000 0.000 0.986 1365 S CA 0.312 58.512 58.200 -0.000 0.000 0.911 1365 S CB -0.548 62.652 63.200 -0.000 0.000 0.805 1365 S HN 0.873 9.183 8.310 -0.000 0.000 0.501 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