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 1k21_1_I DATA FIRST_RESID 55 DATA SEQUENCE DFEEIPEEXL 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 55 D HA 0.000 nan 4.640 nan 0.000 0.175 55 D C 0.000 176.247 176.300 -0.089 0.000 2.045 55 D CA 0.000 54.000 54.000 -0.001 0.000 0.868 55 D CB 0.000 40.748 40.800 -0.086 0.000 0.688 56 F N 1.973 121.923 119.950 -0.000 0.000 2.384 56 F HA 0.348 4.875 4.527 -0.000 0.000 0.338 56 F C 1.295 177.095 175.800 -0.000 0.000 1.103 56 F CA -0.564 57.437 58.000 -0.000 0.000 1.157 56 F CB 1.178 40.178 39.000 -0.000 0.000 1.167 56 F HN -0.148 nan 8.300 nan 0.000 0.529 57 E N 1.685 121.972 120.200 0.145 0.000 2.360 57 E HA 0.007 4.357 4.350 -0.000 0.000 0.269 57 E C -0.441 176.221 176.600 0.104 0.000 1.022 57 E CA -0.579 55.874 56.400 0.089 0.000 0.887 57 E CB 0.678 30.409 29.700 0.052 0.000 0.990 57 E HN 0.539 nan 8.360 nan 0.000 0.426 58 E N 3.871 124.113 120.200 0.069 0.000 2.414 58 E HA 0.037 4.387 4.350 -0.000 0.000 0.263 58 E C -0.361 176.265 176.600 0.044 0.000 1.000 58 E CA 0.050 56.481 56.400 0.052 0.000 0.914 58 E CB 0.301 30.022 29.700 0.035 0.000 0.948 58 E HN 0.434 nan 8.360 nan 0.000 0.444 59 I N 1.249 121.840 120.570 0.035 0.000 2.783 59 I HA 0.579 4.749 4.170 -0.000 0.000 0.312 59 I C -1.941 174.186 176.117 0.017 0.000 0.988 59 I CA -2.762 58.554 61.300 0.027 0.000 1.182 59 I CB 0.964 38.976 38.000 0.021 0.000 1.368 59 I HN 0.358 nan 8.210 nan 0.000 0.511 60 P HA 0.091 nan 4.420 nan 0.000 0.264 60 P C 0.656 177.959 177.300 0.006 0.000 1.183 60 P CA 0.509 63.615 63.100 0.010 0.000 0.763 60 P CB 0.629 32.334 31.700 0.008 0.000 0.807 61 E N 2.692 122.895 120.200 0.005 0.000 2.204 61 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 61 E C 0.816 177.417 176.600 0.001 0.000 0.990 61 E CA 1.364 57.766 56.400 0.003 0.000 0.821 61 E CB -0.997 nan 29.700 nan 0.000 0.750 61 E HN 0.806 nan 8.360 nan 0.000 0.477 64 L N 0.000 121.220 121.223 -0.006 0.000 2.949 64 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 64 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 64 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 64 L HN 0.000 nan 8.230 nan 0.000 0.502