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 1hcs_1_A DATA FIRST_RESID 102 DATA SEQUENCE EEIE 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 102 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 102 E C 0.000 176.600 176.600 -0.000 0.000 1.382 102 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 102 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 103 E N 0.876 121.076 120.200 -0.000 0.000 2.266 103 E HA 0.338 4.688 4.350 -0.000 0.000 0.268 103 E C -0.887 175.713 176.600 -0.000 0.000 0.879 103 E CA -0.400 56.000 56.400 -0.000 0.000 0.762 103 E CB 1.583 31.283 29.700 -0.000 0.000 1.199 103 E HN 0.054 8.414 8.360 -0.000 0.000 0.422 104 I N 1.949 122.519 120.570 -0.000 0.000 2.406 104 I HA 0.037 4.207 4.170 -0.000 0.000 0.293 104 I C 0.326 176.443 176.117 -0.000 0.000 1.101 104 I CA 0.047 61.347 61.300 -0.000 0.000 1.334 104 I CB -1.356 36.644 38.000 -0.000 0.000 1.421 104 I HN 0.352 8.562 8.210 -0.000 0.000 0.513 105 E N 0.000 120.200 120.200 -0.000 0.000 2.725 105 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 105 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 105 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 105 E HN 0.000 8.360 8.360 -0.000 0.000 0.440