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 1g6g_1_E DATA FIRST_RESID 1 DATA SEQUENCE SLEVXEAD 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 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 1 S C 0.000 174.600 174.600 -0.000 0.000 1.055 1 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 2 L N 1.072 122.295 121.223 -0.000 0.000 2.872 2 L HA 0.294 4.634 4.340 -0.000 0.000 0.245 2 L C 0.947 177.817 176.870 -0.000 0.000 1.211 2 L CA -0.380 54.460 54.840 -0.000 0.000 1.013 2 L CB -0.288 41.771 42.059 -0.000 0.000 1.326 2 L HN 0.778 9.008 8.230 -0.000 0.000 0.525 3 E N 0.641 120.841 120.200 -0.000 0.000 2.422 3 E HA 0.119 4.469 4.350 -0.000 0.000 0.260 3 E C 0.385 176.985 176.600 -0.000 0.000 1.108 3 E CA -0.367 56.033 56.400 -0.000 0.000 0.943 3 E CB 1.304 31.004 29.700 -0.000 0.000 0.961 3 E HN -0.139 8.221 8.360 -0.000 0.000 0.443 7 A N 4.313 127.133 122.820 -0.000 0.000 2.289 7 A HA 0.430 4.750 4.320 -0.000 0.000 0.298 7 A C 0.043 177.627 177.584 -0.000 0.000 1.208 7 A CA -0.488 51.550 52.037 -0.000 0.000 0.845 7 A CB 0.585 19.585 19.000 -0.000 0.000 1.125 7 A HN 0.640 8.790 8.150 -0.000 0.000 0.517 8 D N 0.000 120.400 120.400 -0.000 0.000 6.856 8 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 8 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 8 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 8 D HN 0.000 8.370 8.370 -0.000 0.000 0.683