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 2mpa_1_P DATA FIRST_RESID 2 DATA SEQUENCE KDTNNNL 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 2 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 2 K C 0.000 176.600 176.600 -0.000 0.000 0.988 2 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 2 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 3 D N 1.000 121.400 120.400 -0.000 0.000 2.232 3 D HA 0.005 4.645 4.640 -0.000 0.000 0.242 3 D C 0.736 177.036 176.300 -0.000 0.000 1.330 3 D CA 0.248 54.248 54.000 -0.000 0.000 0.954 3 D CB 0.447 41.247 40.800 -0.000 0.000 1.202 3 D HN 0.611 8.981 8.370 -0.000 0.000 0.530 4 T N 0.170 114.724 114.554 -0.000 0.000 3.088 4 T HA -0.013 4.337 4.350 -0.000 0.000 0.259 4 T C 0.988 175.688 174.700 -0.000 0.000 1.122 4 T CA 0.376 62.476 62.100 -0.000 0.000 1.095 4 T CB 0.031 68.899 68.868 -0.000 0.000 0.930 4 T HN 0.231 8.471 8.240 -0.000 0.000 0.508 5 N N 1.784 120.484 118.700 -0.000 0.000 2.203 5 N HA 0.102 4.842 4.740 -0.000 0.000 0.207 5 N C -0.090 175.420 175.510 -0.000 0.000 1.130 5 N CA -0.025 53.025 53.050 -0.000 0.000 0.861 5 N CB 0.301 38.788 38.487 -0.000 0.000 1.005 5 N HN 0.228 8.608 8.380 -0.000 0.000 0.507 6 N N 0.913 119.613 118.700 -0.000 0.000 2.776 6 N HA -0.143 4.597 4.740 -0.000 0.000 0.250 6 N C -0.965 174.545 175.510 -0.000 0.000 1.112 6 N CA 0.602 53.652 53.050 -0.000 0.000 0.733 6 N CB -1.507 36.980 38.487 -0.000 0.000 1.097 6 N HN 0.363 8.743 8.380 -0.000 0.000 0.558 7 N N 0.842 119.542 118.700 -0.000 0.000 2.509 7 N HA 0.399 5.139 4.740 -0.000 0.000 0.287 7 N C 1.031 176.541 175.510 -0.000 0.000 1.121 7 N CA -0.401 52.649 53.050 -0.000 0.000 0.977 7 N CB 1.260 39.747 38.487 -0.000 0.000 1.167 7 N HN 0.142 8.522 8.380 -0.000 0.000 0.476 8 L N 0.000 121.223 121.223 -0.000 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 42.059 42.059 -0.000 0.000 0.961 8 L HN 0.000 8.230 8.230 -0.000 0.000 0.502