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 3mpj_1_Y DATA FIRST_RESID 41 DATA SEQUENCE KGHHHHHH 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 41 K HA 0.000 nan 4.320 nan 0.000 0.191 41 K C 0.000 176.397 176.600 -0.338 0.000 0.988 41 K CA 0.000 56.195 56.287 -0.154 0.000 0.838 41 K CB 0.000 32.441 32.500 -0.098 0.000 1.064 42 G N 0.302 108.957 108.800 -0.242 0.000 0.000 42 G HA2 0.637 4.597 3.960 -0.000 0.000 0.000 42 G HA3 0.637 4.597 3.960 -0.000 0.000 0.000 42 G C -0.196 174.554 174.900 -0.251 0.000 0.000 42 G CA 0.960 45.910 45.100 -0.251 0.000 0.000 42 G HN 0.757 nan 8.290 nan 0.000 0.000 43 H N -1.445 nan 119.070 nan 0.000 0.000 43 H HA 0.469 5.025 4.556 -0.000 0.000 0.000 43 H C -1.635 173.642 175.328 -0.085 0.000 0.000 43 H CA -0.567 55.362 56.048 -0.199 0.000 0.000 43 H CB 0.530 29.996 29.762 -0.494 0.000 0.000 43 H HN 0.551 nan 8.280 nan 0.000 0.000 44 H N 1.661 120.721 119.070 -0.016 0.000 2.439 44 H HA 0.220 4.776 4.556 -0.000 0.000 0.228 44 H C -0.865 174.506 175.328 0.072 0.000 1.423 44 H CA -0.253 55.791 56.048 -0.008 0.000 1.386 44 H CB -0.344 29.384 29.762 -0.057 0.000 1.641 44 H HN 0.507 nan 8.280 nan 0.000 0.508 45 H N 3.675 122.831 119.070 0.143 0.000 2.713 45 H HA 0.167 4.723 4.556 -0.000 0.000 0.294 45 H C 0.450 175.917 175.328 0.232 0.000 1.366 45 H CA 0.212 56.353 56.048 0.155 0.000 1.139 45 H CB -0.452 29.383 29.762 0.122 0.000 1.487 45 H HN 0.644 nan 8.280 nan 0.000 0.504 46 H N -2.334 116.918 119.070 0.305 0.000 2.981 46 H HA 0.487 5.043 4.556 -0.000 0.000 0.327 46 H C -1.510 174.099 175.328 0.469 0.000 1.342 46 H CA -0.796 55.444 56.048 0.321 0.000 1.123 46 H CB 1.746 31.752 29.762 0.407 0.000 1.851 46 H HN 0.163 nan 8.280 nan 0.000 0.531 47 H N -0.507 118.779 119.070 0.360 0.000 2.980 47 H HA 0.474 5.030 4.556 0.000 0.000 0.367 47 H C -0.805 174.746 175.328 0.373 0.000 1.206 47 H CA -0.192 56.106 56.048 0.417 0.000 1.126 47 H CB 1.802 31.699 29.762 0.225 0.000 1.838 47 H HN 0.629 nan 8.280 nan 0.000 0.552 48 H N 0.000 119.125 119.070 0.091 0.000 2.539 48 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 48 H CA 0.000 56.069 56.048 0.035 0.000 1.023 48 H CB 0.000 29.735 29.762 -0.045 0.000 1.292 48 H HN 0.000 nan 8.280 nan 0.000 0.496