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 1r9n_1_F DATA FIRST_RESID 1001 DATA SEQUENCE YPSKPD 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 1001 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 1001 Y C 0.000 175.900 175.900 -0.000 0.000 1.272 1001 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 1001 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 1002 P HA 0.266 nan 4.420 nan 0.000 0.247 1002 P C -1.010 176.059 177.300 -0.384 0.000 1.756 1002 P CA 0.230 63.212 63.100 -0.196 0.000 1.117 1002 P CB 1.009 32.651 31.700 -0.097 0.000 1.869 1003 S N 1.497 116.910 115.700 -0.479 0.000 2.592 1003 S HA 0.223 4.693 4.470 -0.000 0.000 0.275 1003 S C -0.542 173.897 174.600 -0.267 0.000 1.169 1003 S CA -0.951 56.928 58.200 -0.535 0.000 0.958 1003 S CB 1.044 63.494 63.200 -1.250 0.000 1.095 1003 S HN 0.359 nan 8.310 nan 0.000 0.471 1004 K N 4.266 124.572 120.400 -0.156 0.000 2.441 1004 K HA 0.017 4.337 4.320 -0.000 0.000 0.273 1004 K C -2.210 174.366 176.600 -0.041 0.000 1.090 1004 K CA -0.400 55.841 56.287 -0.076 0.000 1.158 1004 K CB -0.111 32.358 32.500 -0.052 0.000 0.847 1004 K HN 0.322 nan 8.250 nan 0.000 0.483 1005 P HA 0.011 nan 4.420 nan 0.000 0.256 1005 P C -1.030 176.280 177.300 0.016 0.000 1.189 1005 P CA 0.641 63.749 63.100 0.014 0.000 0.808 1005 P CB 0.370 32.077 31.700 0.011 0.000 0.793 1006 D N 0.000 120.419 120.400 0.031 0.000 6.856 1006 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 1006 D CA 0.000 54.016 54.000 0.027 0.000 0.868 1006 D CB 0.000 40.809 40.800 0.016 0.000 0.688 1006 D HN 0.000 nan 8.370 nan 0.000 0.683