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 3d9m_1_Z DATA FIRST_RESID -1 DATA SEQUENCE PSYSPTXPS 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 P HA 0.000 nan 4.420 nan 0.000 0.216 -1 P C 0.000 177.317 177.300 0.029 0.000 1.155 -1 P CA 0.000 63.109 63.100 0.014 0.000 0.800 -1 P CB 0.000 31.707 31.700 0.011 0.000 0.726 0 S N 0.674 116.391 115.700 0.029 0.000 2.578 0 S HA 0.664 5.133 4.470 -0.003 0.000 0.301 0 S C -0.453 174.189 174.600 0.071 0.000 1.091 0 S CA -0.868 57.367 58.200 0.059 0.000 1.032 0 S CB 1.368 64.598 63.200 0.051 0.000 1.064 0 S HN 0.440 nan 8.310 nan 0.000 0.508 1 Y N 2.209 122.509 120.300 -0.000 0.000 2.610 1 Y HA 0.370 4.920 4.550 -0.000 0.000 0.332 1 Y C 0.407 176.307 175.900 -0.000 0.000 1.201 1 Y CA 0.912 59.012 58.100 -0.000 0.000 1.465 1 Y CB 0.458 38.918 38.460 -0.000 0.000 1.283 1 Y HN 0.872 nan 8.280 nan 0.000 0.563 2 S N 7.068 122.357 115.700 -0.684 0.000 2.521 2 S HA 0.455 4.924 4.470 -0.003 0.000 0.295 2 S C -1.897 172.258 174.600 -0.742 0.000 1.098 2 S CA -1.557 56.353 58.200 -0.485 0.000 0.999 2 S CB 1.529 64.575 63.200 -0.257 0.000 1.034 2 S HN 0.645 nan 8.310 nan 0.000 0.483 3 P HA 0.068 nan 4.420 nan 0.000 0.242 3 P C 0.717 177.945 177.300 -0.120 0.000 1.197 3 P CA 0.431 63.456 63.100 -0.126 0.000 0.765 3 P CB -0.470 31.256 31.700 0.044 0.000 0.936 7 S N 0.000 115.711 115.700 0.018 0.000 2.498 7 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 7 S CA 0.000 58.221 58.200 0.036 0.000 1.107 7 S CB 0.000 63.221 63.200 0.036 0.000 0.593 7 S HN 0.000 nan 8.310 nan 0.000 0.517