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 3m1b_1_J DATA FIRST_RESID 102 DATA SEQUENCE FXTGHFGXXY PC 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 102 F HA 0.000 nan 4.527 nan 0.000 0.279 102 F C 0.000 175.831 175.800 0.052 0.000 0.967 102 F CA 0.000 58.019 58.000 0.031 0.000 1.383 102 F CB 0.000 39.007 39.000 0.012 0.000 1.145 105 G N 0.041 109.051 108.800 0.351 0.000 2.569 105 G HA2 0.377 4.337 3.960 0.000 0.000 0.249 105 G HA3 0.377 4.337 3.960 0.000 0.000 0.249 105 G C 0.612 175.601 174.900 0.149 0.000 1.216 105 G CA -0.066 45.273 45.100 0.400 0.000 0.845 105 G HN 0.994 nan 8.290 nan 0.000 0.568 106 H N 0.483 119.516 119.070 -0.062 0.000 2.395 106 H HA 0.050 4.606 4.556 0.000 0.000 0.299 106 H C 0.781 175.918 175.328 -0.318 0.000 1.070 106 H CA 1.203 57.102 56.048 -0.248 0.000 1.356 106 H CB 0.005 29.519 29.762 -0.414 0.000 1.401 106 H HN 0.324 nan 8.280 nan 0.000 0.524 107 F N 1.220 121.246 119.950 0.126 0.000 2.986 107 F HA 0.371 4.898 4.527 0.000 0.000 0.297 107 F C 1.113 176.962 175.800 0.080 0.000 1.210 107 F CA 0.450 58.493 58.000 0.071 0.000 1.346 107 F CB 0.339 39.424 39.000 0.141 0.000 1.007 107 F HN 0.508 nan 8.300 nan 0.000 0.512 112 P HA 0.470 nan 4.420 nan 0.000 0.272 112 P C -0.332 176.843 177.300 -0.208 0.000 1.223 112 P CA 0.095 62.853 63.100 -0.571 0.000 0.784 112 P CB 1.257 32.546 31.700 -0.684 0.000 0.923 113 C N 0.000 119.207 119.300 -0.156 0.000 2.653 113 C HA 0.000 4.460 4.460 0.000 0.000 0.325 113 C CA 0.000 58.981 59.018 -0.061 0.000 1.963 113 C CB 0.000 27.728 27.740 -0.021 0.000 2.134 113 C HN 0.000 nan 8.230 nan 0.000 0.568