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 2ak5_1_D DATA FIRST_RESID 904 DATA SEQUENCE RPPKPRPR 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 904 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 904 R C 0.000 176.300 176.300 -0.000 0.000 0.893 904 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 904 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 905 P HA 0.236 4.656 4.420 -0.000 0.000 0.269 905 P C -2.316 174.984 177.300 -0.000 0.000 1.215 905 P CA -0.788 62.312 63.100 -0.000 0.000 0.780 905 P CB 0.187 31.887 31.700 -0.000 0.000 0.898 906 P HA 0.123 4.543 4.420 -0.000 0.000 0.269 906 P C -0.393 176.907 177.300 -0.000 0.000 1.217 906 P CA -0.162 62.938 63.100 -0.000 0.000 0.783 906 P CB 0.578 32.278 31.700 -0.000 0.000 0.898 907 K N 2.965 123.365 120.400 -0.000 0.000 2.248 907 K HA 0.311 4.631 4.320 -0.000 0.000 0.281 907 K C -1.936 174.664 176.600 -0.000 0.000 1.054 907 K CA -1.833 54.454 56.287 -0.000 0.000 0.903 907 K CB -0.321 32.178 32.500 -0.000 0.000 1.077 907 K HN 0.326 8.576 8.250 -0.000 0.000 0.474 908 P HA 0.138 4.558 4.420 -0.000 0.000 0.271 908 P C -0.846 176.454 177.300 -0.000 0.000 1.218 908 P CA -0.178 62.922 63.100 -0.000 0.000 0.780 908 P CB 0.705 32.405 31.700 -0.000 0.000 0.901 909 R N 2.001 122.501 120.500 -0.000 0.000 2.615 909 R HA 0.357 4.697 4.340 -0.000 0.000 0.270 909 R C -1.779 174.521 176.300 -0.000 0.000 1.081 909 R CA -1.337 54.764 56.100 -0.000 0.000 1.154 909 R CB -0.776 29.524 30.300 -0.000 0.000 1.063 909 R HN 0.428 8.698 8.270 -0.000 0.000 0.519 910 P HA 0.048 4.468 4.420 -0.000 0.000 0.269 910 P C -0.316 176.984 177.300 -0.000 0.000 1.215 910 P CA 0.039 63.139 63.100 -0.000 0.000 0.780 910 P CB 0.596 32.296 31.700 -0.000 0.000 0.898 911 R N 0.000 120.500 120.500 -0.000 0.000 2.786 911 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 911 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 911 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 911 R HN 0.000 8.270 8.270 -0.000 0.000 0.535