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 1zzd_1_B DATA FIRST_RESID 2 DATA SEQUENCE NFDDDF 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.645 175.510 0.226 0.000 1.280 2 N CA 0.000 53.152 53.050 0.169 0.000 0.885 2 N CB 0.000 38.577 38.487 0.150 0.000 1.341 3 F N 1.042 121.003 119.950 0.019 0.000 2.446 3 F HA -0.251 4.276 4.527 0.001 0.000 0.184 3 F C 0.286 176.119 175.800 0.056 0.000 1.033 3 F CA 0.964 58.987 58.000 0.039 0.000 0.845 3 F CB -0.531 38.490 39.000 0.036 0.000 0.779 3 F HN 0.506 nan 8.300 nan 0.000 0.829 4 D N 1.189 121.669 120.400 0.132 0.000 2.427 4 D HA 0.247 4.885 4.640 -0.003 0.000 0.226 4 D C 0.650 177.059 176.300 0.181 0.000 1.076 4 D CA -0.518 53.564 54.000 0.137 0.000 0.849 4 D CB 0.657 41.514 40.800 0.095 0.000 1.052 4 D HN 0.138 nan 8.370 nan 0.000 0.515 5 D N 2.211 122.719 120.400 0.179 0.000 2.378 5 D HA -0.059 4.579 4.640 -0.003 0.000 0.227 5 D C 0.047 176.343 176.300 -0.006 0.000 1.012 5 D CA 0.383 54.484 54.000 0.167 0.000 0.905 5 D CB -0.033 40.837 40.800 0.116 0.000 0.895 5 D HN 0.486 nan 8.370 nan 0.000 0.532 6 D N 0.554 120.980 120.400 0.042 0.000 2.558 6 D HA 0.122 4.761 4.640 -0.003 0.000 0.221 6 D C -0.443 175.889 176.300 0.054 0.000 1.143 6 D CA -0.522 53.461 54.000 -0.027 0.000 1.010 6 D CB -0.668 40.134 40.800 0.004 0.000 1.068 6 D HN 0.000 nan 8.370 nan 0.000 0.511 7 F N 0.000 119.940 119.950 -0.017 0.000 2.286 7 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 7 F CA 0.000 57.987 58.000 -0.022 0.000 1.383 7 F CB 0.000 38.977 39.000 -0.038 0.000 1.145 7 F HN 0.000 nan 8.300 nan 0.000 0.574