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 3d9l_1_Z DATA FIRST_RESID -1 DATA SEQUENCE PSYXPTSP 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 63.108 63.100 0.013 0.000 0.800 -1 P CB 0.000 31.702 31.700 0.003 0.000 0.726 0 S N 0.780 116.497 115.700 0.028 0.000 2.576 0 S HA 0.267 4.735 4.470 -0.003 0.000 0.276 0 S C 0.084 174.725 174.600 0.069 0.000 1.339 0 S CA -0.369 57.863 58.200 0.054 0.000 1.039 0 S CB 0.332 63.557 63.200 0.042 0.000 0.902 0 S HN 0.438 nan 8.310 nan 0.000 0.516 4 T N -1.617 112.840 114.554 -0.163 0.000 3.105 4 T HA 0.283 4.631 4.350 -0.003 0.000 0.253 4 T C 0.620 175.244 174.700 -0.127 0.000 1.047 4 T CA 0.351 62.386 62.100 -0.108 0.000 0.944 4 T CB -0.315 68.508 68.868 -0.075 0.000 1.016 4 T HN 0.229 nan 8.240 nan 0.000 0.544 5 S N 3.140 118.712 115.700 -0.214 0.000 2.505 5 S HA 0.552 5.020 4.470 -0.003 0.000 0.276 5 S C -1.433 173.115 174.600 -0.087 0.000 1.274 5 S CA -1.054 57.040 58.200 -0.177 0.000 1.053 5 S CB 0.173 63.209 63.200 -0.274 0.000 0.919 5 S HN 0.448 nan 8.310 nan 0.000 0.490 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P CA 0.000 63.090 63.100 -0.017 0.000 0.800 6 P CB 0.000 31.690 31.700 -0.016 0.000 0.726