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 1ypj_1_I DATA FIRST_RESID 1 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.242 176.300 -0.097 0.000 2.045 1 D CA 0.000 53.973 54.000 -0.045 0.000 0.868 1 D CB 0.000 40.721 40.800 -0.131 0.000 0.688 2 F N 2.683 122.633 119.950 -0.000 0.000 2.472 2 F HA 0.248 4.775 4.527 -0.000 0.000 0.364 2 F C 1.333 177.133 175.800 -0.000 0.000 1.090 2 F CA -0.404 57.596 58.000 -0.000 0.000 1.188 2 F CB 0.880 39.880 39.000 -0.000 0.000 1.105 2 F HN -0.158 nan 8.300 nan 0.000 0.536 3 E N 2.944 123.213 120.200 0.115 0.000 2.502 3 E HA 0.103 4.453 4.350 -0.001 0.000 0.261 3 E C 0.269 176.934 176.600 0.109 0.000 0.974 3 E CA -0.098 56.352 56.400 0.083 0.000 0.936 3 E CB 0.568 30.296 29.700 0.048 0.000 0.926 3 E HN 0.721 nan 8.360 nan 0.000 0.459 4 E N 3.652 123.895 120.200 0.071 0.000 2.481 4 E HA 0.064 4.413 4.350 -0.001 0.000 0.263 4 E C -0.444 176.185 176.600 0.047 0.000 0.992 4 E CA 0.186 56.619 56.400 0.054 0.000 0.938 4 E CB 0.340 30.061 29.700 0.036 0.000 0.933 4 E HN 0.432 nan 8.360 nan 0.000 0.453 5 I N 2.573 123.166 120.570 0.037 0.000 2.577 5 I HA 0.370 4.540 4.170 -0.001 0.000 0.305 5 I C -1.963 174.164 176.117 0.018 0.000 0.986 5 I CA -2.102 59.215 61.300 0.028 0.000 1.189 5 I CB 1.763 39.775 38.000 0.020 0.000 1.355 5 I HN 0.477 nan 8.210 nan 0.000 0.476 6 P HA 0.135 nan 4.420 nan 0.000 0.262 6 P C 0.674 177.978 177.300 0.007 0.000 1.182 6 P CA 0.329 63.435 63.100 0.010 0.000 0.761 6 P CB 0.417 32.123 31.700 0.009 0.000 0.795 7 E N 1.928 122.131 120.200 0.006 0.000 2.085 7 E HA -0.125 4.225 4.350 -0.001 0.000 0.194 7 E C 1.171 177.772 176.600 0.001 0.000 0.994 7 E CA 1.842 58.244 56.400 0.003 0.000 0.801 7 E CB -1.447 28.255 29.700 0.003 0.000 0.743 7 E HN 0.796 nan 8.360 nan 0.000 0.453 10 L N 0.000 121.219 121.223 -0.006 0.000 2.949 10 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 10 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 10 L CB 0.000 42.053 42.059 -0.009 0.000 0.961 10 L HN 0.000 nan 8.230 nan 0.000 0.502