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 3edr_1_E DATA FIRST_RESID 702 DATA SEQUENCE LDES 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 702 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 702 L C 0.000 176.870 176.870 -0.000 0.000 1.165 702 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 702 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 703 D N 3.383 123.783 120.400 -0.000 0.000 2.488 703 D HA 0.141 4.781 4.640 -0.000 0.000 0.238 703 D C -0.140 176.160 176.300 -0.000 0.000 1.138 703 D CA 0.580 54.580 54.000 -0.000 0.000 0.873 703 D CB 1.323 42.123 40.800 -0.000 0.000 1.183 703 D HN 0.451 8.821 8.370 -0.000 0.000 0.458 704 E N 0.201 120.401 120.200 -0.000 0.000 2.249 704 E HA 0.448 4.798 4.350 -0.000 0.000 0.263 704 E C -0.134 176.466 176.600 -0.000 0.000 0.950 704 E CA -0.876 55.524 56.400 -0.000 0.000 0.827 704 E CB 1.563 31.263 29.700 -0.000 0.000 1.220 704 E HN 0.438 8.798 8.360 -0.000 0.000 0.411 705 S N 0.000 115.700 115.700 -0.000 0.000 2.498 705 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 705 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 705 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 705 S HN 0.000 8.310 8.310 -0.000 0.000 0.517