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 3n5u_1_C DATA FIRST_RESID 873 DATA SEQUENCE KKLRFDI 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 873 K HA 0.000 nan 4.320 nan 0.000 0.191 873 K C 0.000 176.579 176.600 -0.035 0.000 0.988 873 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 873 K CB 0.000 32.487 32.500 -0.021 0.000 1.064 874 K N 0.854 121.227 120.400 -0.045 0.000 2.367 874 K HA 0.428 4.748 4.320 -0.001 0.000 0.272 874 K C -1.382 175.167 176.600 -0.084 0.000 1.046 874 K CA -0.861 55.393 56.287 -0.056 0.000 0.895 874 K CB 1.681 34.155 32.500 -0.043 0.000 1.512 874 K HN 0.039 nan 8.250 nan 0.000 0.433 875 L N 2.850 124.012 121.223 -0.101 0.000 2.418 875 L HA 0.273 4.613 4.340 -0.001 0.000 0.274 875 L C -0.850 175.895 176.870 -0.209 0.000 1.135 875 L CA 0.253 54.989 54.840 -0.174 0.000 0.870 875 L CB 0.034 41.992 42.059 -0.167 0.000 1.154 875 L HN 0.642 nan 8.230 nan 0.000 0.462 876 R N 3.401 123.715 120.500 -0.310 0.000 2.733 876 R HA 0.648 4.987 4.340 -0.001 0.000 0.272 876 R C -1.860 174.190 176.300 -0.417 0.000 1.029 876 R CA -0.853 55.077 56.100 -0.283 0.000 0.888 876 R CB 0.882 31.127 30.300 -0.092 0.000 1.251 876 R HN 0.153 nan 8.270 nan 0.000 0.464 877 F N -0.365 119.585 119.950 -0.000 0.000 2.576 877 F HA 0.444 4.971 4.527 -0.000 0.000 0.313 877 F C 0.088 175.888 175.800 -0.000 0.000 1.078 877 F CA -0.714 57.286 58.000 -0.000 0.000 0.921 877 F CB 2.196 41.196 39.000 -0.000 0.000 1.232 877 F HN 0.505 nan 8.300 nan 0.000 0.459 878 D N 1.406 121.952 120.400 0.244 0.000 2.451 878 D HA 0.636 5.276 4.640 -0.001 0.000 0.259 878 D C -0.455 175.900 176.300 0.090 0.000 1.201 878 D CA 0.186 54.262 54.000 0.128 0.000 1.028 878 D CB 1.392 42.249 40.800 0.094 0.000 1.095 878 D HN 0.415 nan 8.370 nan 0.000 0.539 879 I N 0.000 120.602 120.570 0.054 0.000 2.984 879 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 879 I CA 0.000 61.319 61.300 0.031 0.000 1.566 879 I CB 0.000 38.014 38.000 0.023 0.000 1.214 879 I HN 0.000 nan 8.210 nan 0.000 0.494