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 3hds_1_E DATA FIRST_RESID 2 DATA SEQUENCE ASWSA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.581 177.584 -0.004 0.000 1.274 2 A CA 0.000 52.046 52.037 0.015 0.000 0.836 2 A CB 0.000 19.020 19.000 0.034 0.000 0.831 3 S N 2.076 117.781 115.700 0.008 0.000 2.579 3 S HA 0.939 5.409 4.470 -0.000 0.000 0.272 3 S C -0.818 173.822 174.600 0.065 0.000 1.141 3 S CA -0.474 57.697 58.200 -0.049 0.000 0.843 3 S CB 1.739 64.887 63.200 -0.088 0.000 1.122 3 S HN 2.028 nan 8.310 nan 0.000 0.468 4 W N 0.714 122.014 121.300 -0.000 0.000 3.031 4 W HA 0.804 5.465 4.660 -0.000 0.000 0.337 4 W C -1.274 175.245 176.519 -0.000 0.000 1.187 4 W CA -0.819 56.526 57.345 -0.000 0.000 1.166 4 W CB 0.985 30.445 29.460 -0.000 0.000 1.437 4 W HN 1.248 nan 8.180 nan 0.000 0.551 5 S N 0.533 116.480 115.700 0.411 0.000 2.547 5 S HA 0.753 5.222 4.470 -0.000 0.000 0.270 5 S C -0.872 173.915 174.600 0.311 0.000 1.150 5 S CA -0.687 57.678 58.200 0.275 0.000 0.850 5 S CB 1.445 64.677 63.200 0.053 0.000 1.118 5 S HN 1.082 nan 8.310 nan 0.000 0.461 6 A N 0.000 122.977 122.820 0.262 0.000 0.000 6 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 6 A CA 0.000 52.137 52.037 0.166 0.000 0.000 6 A CB 0.000 19.095 19.000 0.159 0.000 0.000 6 A HN 0.000 nan 8.150 nan 0.000 0.000