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 2hdx_1_L DATA FIRST_RESID 810 DATA SEQUENCE TPDXELLTE 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 810 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 810 T C 0.000 174.700 174.700 -0.000 0.000 1.109 810 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 810 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 811 P HA 0.023 4.443 4.420 -0.000 0.000 0.220 811 P C 0.539 177.839 177.300 -0.000 0.000 1.148 811 P CA 0.969 64.069 63.100 -0.000 0.000 0.803 811 P CB 0.069 31.769 31.700 -0.000 0.000 0.782 815 L N 2.446 123.669 121.223 -0.000 0.000 2.317 815 L HA 0.531 4.871 4.340 -0.000 0.000 0.281 815 L C -0.251 176.619 176.870 -0.000 0.000 1.024 815 L CA -0.759 54.081 54.840 -0.000 0.000 0.810 815 L CB 0.981 43.040 42.059 -0.000 0.000 1.240 815 L HN 0.328 8.558 8.230 -0.000 0.000 0.427 816 L N 1.755 122.978 121.223 -0.000 0.000 2.360 816 L HA 0.474 4.814 4.340 -0.000 0.000 0.271 816 L C 0.444 177.314 176.870 -0.000 0.000 1.057 816 L CA -0.632 54.208 54.840 -0.000 0.000 0.803 816 L CB 1.897 43.956 42.059 -0.000 0.000 1.207 816 L HN 0.591 8.821 8.230 -0.000 0.000 0.445 817 T N -1.720 112.834 114.554 -0.000 0.000 2.909 817 T HA 0.439 4.789 4.350 -0.000 0.000 0.289 817 T C -0.329 174.371 174.700 -0.000 0.000 1.005 817 T CA -0.642 61.458 62.100 -0.000 0.000 1.084 817 T CB 2.250 71.118 68.868 -0.000 0.000 0.975 817 T HN 0.660 8.900 8.240 -0.000 0.000 0.509 818 E N 0.000 120.200 120.200 -0.000 0.000 2.725 818 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 818 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 818 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 818 E HN 0.000 8.360 8.360 -0.000 0.000 0.440