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 1rjz_1_Q DATA FIRST_RESID 1 DATA SEQUENCE SEIEFARL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.567 174.600 -0.055 0.000 1.055 1 S CA 0.000 58.179 58.200 -0.034 0.000 1.107 1 S CB 0.000 63.179 63.200 -0.035 0.000 0.593 2 E N 3.219 123.376 120.200 -0.071 0.000 2.416 2 E HA 0.516 4.866 4.350 0.000 0.000 0.254 2 E C -0.273 176.210 176.600 -0.196 0.000 1.241 2 E CA -0.874 55.449 56.400 -0.128 0.000 0.969 2 E CB 0.754 30.375 29.700 -0.131 0.000 0.999 2 E HN 0.708 nan 8.360 nan 0.000 0.481 3 I N 0.099 120.473 120.570 -0.327 0.000 2.498 3 I HA 0.095 4.265 4.170 0.000 0.000 0.301 3 I C 0.008 175.811 176.117 -0.522 0.000 0.984 3 I CA -0.803 60.294 61.300 -0.339 0.000 1.204 3 I CB 1.438 39.269 38.000 -0.282 0.000 1.362 3 I HN 0.693 nan 8.210 nan 0.000 0.471 4 E N 6.062 126.078 120.200 -0.306 0.000 2.328 4 E HA 0.084 4.434 4.350 0.000 0.000 0.265 4 E C -1.213 175.250 176.600 -0.228 0.000 1.057 4 E CA -0.361 55.895 56.400 -0.239 0.000 0.916 4 E CB 0.458 30.099 29.700 -0.099 0.000 0.993 4 E HN 0.330 nan 8.360 nan 0.000 0.446 5 F N 2.465 122.415 119.950 -0.000 0.000 2.450 5 F HA 0.270 4.797 4.527 -0.000 0.000 0.339 5 F C 1.048 176.848 175.800 -0.000 0.000 1.146 5 F CA -0.141 57.859 58.000 -0.000 0.000 1.267 5 F CB 0.667 39.666 39.000 -0.000 0.000 1.178 5 F HN 0.497 nan 8.300 nan 0.000 0.585 6 A N 2.910 125.867 122.820 0.229 0.000 2.242 6 A HA 0.744 5.064 4.320 0.000 0.000 0.304 6 A C -0.109 177.535 177.584 0.100 0.000 1.100 6 A CA -0.787 51.322 52.037 0.119 0.000 0.860 6 A CB 0.691 19.742 19.000 0.085 0.000 1.168 6 A HN 0.781 nan 8.150 nan 0.000 0.503 7 R N -0.252 120.283 120.500 0.058 0.000 2.532 7 R HA 0.535 4.875 4.340 0.000 0.000 0.295 7 R C -0.554 175.758 176.300 0.020 0.000 0.968 7 R CA -0.542 55.578 56.100 0.035 0.000 0.916 7 R CB 1.186 31.503 30.300 0.028 0.000 1.124 7 R HN 0.658 nan 8.270 nan 0.000 0.463 8 L N 0.000 121.226 121.223 0.006 0.000 2.949 8 L HA 0.000 4.340 4.340 0.000 0.000 0.249 8 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 8 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 8 L HN 0.000 nan 8.230 nan 0.000 0.502