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 1ypm_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 0.000 176.254 176.300 -0.076 0.000 2.045 1 D CA 0.000 53.992 54.000 -0.014 0.000 0.868 1 D CB 0.000 40.779 40.800 -0.035 0.000 0.688 2 F N 2.822 122.772 119.950 -0.000 0.000 2.396 2 F HA 0.334 4.861 4.527 -0.000 0.000 0.343 2 F C 1.076 176.876 175.800 -0.000 0.000 1.104 2 F CA -0.305 57.695 58.000 -0.000 0.000 1.161 2 F CB 1.236 40.236 39.000 -0.000 0.000 1.146 2 F HN -0.168 nan 8.300 nan 0.000 0.522 3 E N 2.258 122.544 120.200 0.143 0.000 2.384 3 E HA 0.183 4.536 4.350 0.005 0.000 0.266 3 E C 0.058 176.723 176.600 0.109 0.000 1.012 3 E CA -0.267 56.188 56.400 0.093 0.000 0.901 3 E CB 0.652 30.386 29.700 0.057 0.000 0.967 3 E HN 0.736 nan 8.360 nan 0.000 0.435 4 E N 4.181 124.424 120.200 0.071 0.000 2.442 4 E HA 0.122 4.475 4.350 0.005 0.000 0.262 4 E C 0.222 176.848 176.600 0.044 0.000 1.004 4 E CA 0.503 56.935 56.400 0.052 0.000 0.928 4 E CB 0.007 29.728 29.700 0.035 0.000 0.937 4 E HN 0.518 nan 8.360 nan 0.000 0.446 5 I N -1.172 119.418 120.570 0.033 0.000 2.676 5 I HA 0.700 4.873 4.170 0.005 0.000 0.309 5 I C -2.196 173.929 176.117 0.015 0.000 0.990 5 I CA -2.552 58.763 61.300 0.024 0.000 1.168 5 I CB 1.534 39.543 38.000 0.015 0.000 1.343 5 I HN 0.254 nan 8.210 nan 0.000 0.482 6 P HA 0.099 nan 4.420 nan 0.000 0.261 6 P C 0.765 178.068 177.300 0.005 0.000 1.173 6 P CA 0.573 63.678 63.100 0.008 0.000 0.760 6 P CB 0.618 32.322 31.700 0.007 0.000 0.783 7 E N 2.775 122.978 120.200 0.005 0.000 2.171 7 E HA -0.228 4.126 4.350 0.005 0.000 0.197 7 E C 0.779 177.379 176.600 0.000 0.000 0.997 7 E CA 1.717 58.118 56.400 0.002 0.000 0.810 7 E CB -1.102 28.599 29.700 0.003 0.000 0.738 7 E HN 0.833 nan 8.360 nan 0.000 0.467 10 L N 0.000 121.219 121.223 -0.006 0.000 2.949 10 L HA 0.000 4.343 4.340 0.005 0.000 0.249 10 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 10 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 10 L HN 0.000 nan 8.230 nan 0.000 0.502