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 1ar8_1_0 DATA FIRST_RESID 3 DATA SEQUENCE AAAASSST 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 3 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 3 A C 0.000 177.584 177.584 -0.000 0.000 1.274 3 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 3 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 4 A N 0.647 123.467 122.820 -0.000 0.000 1.827 4 A HA -0.201 4.119 4.320 -0.000 0.000 0.262 4 A C 2.509 180.093 177.584 -0.000 0.000 2.408 4 A CA 4.122 56.159 52.037 -0.000 0.000 0.827 4 A CB -1.611 17.389 19.000 -0.000 0.000 0.840 4 A HN 2.089 10.239 8.150 -0.000 0.000 0.513 5 A N -1.929 120.891 122.820 -0.000 0.000 1.898 5 A HA 0.451 4.771 4.320 -0.000 0.000 0.216 5 A C 1.280 178.864 177.584 -0.000 0.000 1.181 5 A CA 2.444 54.481 52.037 -0.000 0.000 0.620 5 A CB -0.615 18.385 19.000 -0.000 0.000 0.819 5 A HN 2.366 10.516 8.150 -0.000 0.000 0.442 6 A N -3.460 119.360 122.820 -0.000 0.000 0.000 6 A HA 0.598 4.918 4.320 -0.000 0.000 0.000 6 A C -0.794 176.790 177.584 -0.000 0.000 0.000 6 A CA 0.214 52.251 52.037 -0.000 0.000 0.000 6 A CB -0.110 18.890 19.000 -0.000 0.000 0.000 6 A HN 0.840 8.990 8.150 -0.000 0.000 0.000 7 S N 0.620 116.320 115.700 -0.000 0.000 0.000 7 S HA 0.399 4.869 4.470 -0.000 0.000 0.000 7 S C -0.601 173.999 174.600 -0.000 0.000 0.000 7 S CA 0.072 58.272 58.200 -0.000 0.000 0.000 7 S CB 0.452 63.652 63.200 -0.000 0.000 0.000 7 S HN 1.930 10.240 8.310 -0.000 0.000 0.000 8 S N 1.675 117.375 115.700 -0.000 0.000 2.565 8 S HA 0.738 5.208 4.470 -0.000 0.000 0.276 8 S C 0.201 174.801 174.600 -0.000 0.000 1.326 8 S CA -0.379 57.821 58.200 -0.000 0.000 1.045 8 S CB 1.531 64.731 63.200 -0.000 0.000 0.918 8 S HN 0.733 9.043 8.310 -0.000 0.000 0.505 9 S N 2.209 117.909 115.700 -0.000 0.000 2.500 9 S HA 0.786 5.256 4.470 -0.000 0.000 0.301 9 S C -0.284 174.316 174.600 -0.000 0.000 1.092 9 S CA -0.407 57.793 58.200 -0.000 0.000 1.030 9 S CB 1.173 64.373 63.200 -0.000 0.000 1.031 9 S HN 1.102 9.412 8.310 -0.000 0.000 0.483 10 T N 0.000 114.554 114.554 -0.000 0.000 3.816 10 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 10 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 10 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 10 T HN 0.000 8.240 8.240 -0.000 0.000 0.658