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 3loz_1_C DATA FIRST_RESID 1 DATA SEQUENCE LSFSKD 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.900 176.870 0.050 0.000 1.165 1 L CA 0.000 54.862 54.840 0.036 0.000 0.813 1 L CB 0.000 42.078 42.059 0.031 0.000 0.961 2 S N 3.188 118.930 115.700 0.070 0.000 2.537 2 S HA 0.885 5.360 4.470 0.009 0.000 0.270 2 S C -1.292 173.404 174.600 0.161 0.000 1.142 2 S CA -0.664 57.589 58.200 0.089 0.000 0.870 2 S CB 1.919 65.146 63.200 0.044 0.000 1.112 2 S HN 0.876 nan 8.310 nan 0.000 0.466 3 F N 1.791 121.741 119.950 -0.000 0.000 2.581 3 F HA 0.757 5.284 4.527 -0.000 0.000 0.311 3 F C -0.867 174.933 175.800 -0.000 0.000 1.113 3 F CA 0.072 58.072 58.000 -0.000 0.000 0.935 3 F CB 2.090 41.090 39.000 -0.000 0.000 1.232 3 F HN 1.078 nan 8.300 nan 0.000 0.445 4 S N 5.521 120.746 115.700 -0.793 0.000 2.546 4 S HA 0.710 5.186 4.470 0.009 0.000 0.274 4 S C -1.788 172.378 174.600 -0.724 0.000 1.121 4 S CA -0.878 56.996 58.200 -0.543 0.000 0.887 4 S CB 2.309 65.365 63.200 -0.241 0.000 1.094 4 S HN 0.740 nan 8.310 nan 0.000 0.474 5 K N 1.549 121.740 120.400 -0.347 0.000 2.588 5 K HA 0.396 4.722 4.320 0.009 0.000 0.250 5 K C -1.924 174.633 176.600 -0.071 0.000 0.972 5 K CA -0.162 56.007 56.287 -0.197 0.000 0.821 5 K CB 1.826 34.291 32.500 -0.058 0.000 1.249 5 K HN 0.851 nan 8.250 nan 0.000 0.442 6 D N 0.000 120.362 120.400 -0.063 0.000 6.856 6 D HA 0.000 4.645 4.640 0.009 0.000 0.175 6 D CA 0.000 53.981 54.000 -0.032 0.000 0.868 6 D CB 0.000 40.778 40.800 -0.036 0.000 0.688 6 D HN 0.000 nan 8.370 nan 0.000 0.683