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 3lge_1_H DATA FIRST_RESID 165 DATA SEQUENCE WDEDWDG 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 165 W HA 0.000 nan 4.660 nan 0.000 0.303 165 W C 0.000 176.544 176.519 0.042 0.000 1.175 165 W CA 0.000 57.361 57.345 0.027 0.000 1.226 165 W CB 0.000 29.475 29.460 0.025 0.000 1.126 166 D N 3.836 123.678 120.400 -0.931 0.000 2.788 166 D HA 0.099 4.739 4.640 0.000 0.000 0.247 166 D C 0.353 176.157 176.300 -0.826 0.000 1.236 166 D CA -0.080 53.562 54.000 -0.598 0.000 0.898 166 D CB 2.211 42.880 40.800 -0.219 0.000 1.401 166 D HN 0.477 nan 8.370 nan 0.000 0.549 167 E N 2.505 122.474 120.200 -0.385 0.000 2.107 167 E HA -0.150 4.200 4.350 0.000 0.000 0.191 167 E C 1.147 177.679 176.600 -0.112 0.000 0.982 167 E CA 1.282 57.604 56.400 -0.131 0.000 0.809 167 E CB 0.176 29.961 29.700 0.141 0.000 0.756 167 E HN 0.544 nan 8.360 nan 0.000 0.459 168 D N -1.238 119.104 120.400 -0.097 0.000 2.117 168 D HA -0.147 4.493 4.640 0.000 0.000 0.198 168 D C 1.393 177.548 176.300 -0.242 0.000 0.982 168 D CA 1.257 55.162 54.000 -0.159 0.000 0.828 168 D CB -0.188 40.512 40.800 -0.167 0.000 0.967 168 D HN 0.274 nan 8.370 nan 0.000 0.464 169 W N 0.569 121.753 121.300 -0.192 0.000 2.539 169 W HA 0.180 4.840 4.660 -0.001 0.000 0.281 169 W C 0.361 176.749 176.519 -0.219 0.000 1.220 169 W CA 0.136 57.373 57.345 -0.180 0.000 1.332 169 W CB 0.332 29.687 29.460 -0.176 0.000 1.095 169 W HN -0.146 nan 8.180 nan 0.000 0.571 170 D N 0.772 121.069 120.400 -0.171 0.000 2.639 170 D HA 0.292 4.932 4.640 0.000 0.000 0.233 170 D C 0.964 177.180 176.300 -0.140 0.000 1.161 170 D CA 0.498 54.322 54.000 -0.294 0.000 1.003 170 D CB -0.206 40.094 40.800 -0.834 0.000 1.034 170 D HN 0.083 nan 8.370 nan 0.000 0.514 171 G N 0.000 108.786 108.800 -0.024 0.000 5.446 171 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 171 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 171 G CA 0.000 45.120 45.100 0.034 0.000 0.502 171 G HN 0.000 nan 8.290 nan 0.000 0.925