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_D 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 0.000 176.902 176.870 0.054 0.000 1.165 1 L CA 0.000 54.863 54.840 0.038 0.000 0.813 1 L CB 0.000 42.077 42.059 0.031 0.000 0.961 2 S N 4.175 119.918 115.700 0.072 0.000 2.541 2 S HA 0.889 5.358 4.470 -0.001 0.000 0.280 2 S C -1.293 173.400 174.600 0.154 0.000 1.112 2 S CA -0.576 57.676 58.200 0.088 0.000 0.925 2 S CB 2.551 65.777 63.200 0.044 0.000 1.067 2 S HN 0.658 nan 8.310 nan 0.000 0.479 3 F N 2.231 122.181 119.950 -0.000 0.000 2.578 3 F HA 0.775 5.302 4.527 -0.000 0.000 0.311 3 F C -0.856 174.944 175.800 -0.000 0.000 1.094 3 F CA 0.033 58.033 58.000 -0.000 0.000 0.923 3 F CB 2.108 41.108 39.000 -0.000 0.000 1.230 3 F HN 1.033 nan 8.300 nan 0.000 0.450 4 S N 4.920 120.000 115.700 -1.032 0.000 2.541 4 S HA 0.639 5.108 4.470 -0.001 0.000 0.271 4 S C -1.706 172.335 174.600 -0.931 0.000 1.133 4 S CA -0.996 56.741 58.200 -0.770 0.000 0.876 4 S CB 2.197 65.202 63.200 -0.325 0.000 1.105 4 S HN 0.893 nan 8.310 nan 0.000 0.470 5 K N 0.919 121.011 120.400 -0.513 0.000 2.501 5 K HA 0.433 4.752 4.320 -0.001 0.000 0.252 5 K C -1.549 174.981 176.600 -0.117 0.000 0.934 5 K CA -0.504 55.626 56.287 -0.261 0.000 0.797 5 K CB 1.548 33.995 32.500 -0.087 0.000 1.270 5 K HN 0.749 nan 8.250 nan 0.000 0.431 6 D N 0.000 120.351 120.400 -0.082 0.000 6.856 6 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 6 D CA 0.000 53.971 54.000 -0.049 0.000 0.868 6 D CB 0.000 40.773 40.800 -0.045 0.000 0.688 6 D HN 0.000 nan 8.370 nan 0.000 0.683