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_B 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 0.051 0.000 1.165 1 L CA 0.000 54.862 54.840 0.037 0.000 0.813 1 L CB 0.000 42.078 42.059 0.031 0.000 0.961 2 S N 3.814 119.557 115.700 0.072 0.000 2.537 2 S HA 0.829 5.309 4.470 0.017 0.000 0.270 2 S C -1.703 172.994 174.600 0.162 0.000 1.142 2 S CA -0.488 57.766 58.200 0.089 0.000 0.870 2 S CB 1.983 65.210 63.200 0.044 0.000 1.112 2 S HN 0.561 nan 8.310 nan 0.000 0.466 3 F N 2.315 122.265 119.950 -0.000 0.000 2.581 3 F HA 0.720 5.247 4.527 -0.000 0.000 0.311 3 F C -0.773 175.027 175.800 -0.000 0.000 1.113 3 F CA -0.107 57.893 58.000 -0.000 0.000 0.935 3 F CB 1.626 40.626 39.000 -0.000 0.000 1.232 3 F HN 0.630 nan 8.300 nan 0.000 0.445 4 S N 4.014 119.257 115.700 -0.762 0.000 2.541 4 S HA 0.773 5.253 4.470 0.017 0.000 0.271 4 S C -1.597 172.593 174.600 -0.683 0.000 1.133 4 S CA -0.909 56.984 58.200 -0.511 0.000 0.876 4 S CB 2.161 65.224 63.200 -0.228 0.000 1.105 4 S HN 0.799 nan 8.310 nan 0.000 0.470 5 K N 1.392 121.590 120.400 -0.335 0.000 2.581 5 K HA 0.532 4.862 4.320 0.017 0.000 0.249 5 K C -1.857 174.700 176.600 -0.072 0.000 0.966 5 K CA -0.166 56.005 56.287 -0.193 0.000 0.811 5 K CB 1.391 33.850 32.500 -0.068 0.000 1.223 5 K HN 0.705 nan 8.250 nan 0.000 0.438 6 D N 0.000 120.363 120.400 -0.062 0.000 6.856 6 D HA 0.000 4.650 4.640 0.017 0.000 0.175 6 D CA 0.000 53.981 54.000 -0.031 0.000 0.868 6 D CB 0.000 40.779 40.800 -0.035 0.000 0.688 6 D HN 0.000 nan 8.370 nan 0.000 0.683