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 1gy3_1_E DATA FIRST_RESID 2 DATA SEQUENCE HHASPRK 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 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.222 175.328 -0.177 0.000 0.993 2 H CA 0.000 55.981 56.048 -0.112 0.000 1.023 2 H CB 0.000 29.727 29.762 -0.058 0.000 1.292 3 H N 1.292 120.438 119.070 0.126 0.000 2.525 3 H HA 0.500 5.056 4.556 0.000 0.000 0.339 3 H C 0.588 175.957 175.328 0.068 0.000 1.109 3 H CA 0.234 56.325 56.048 0.072 0.000 1.352 3 H CB 1.706 31.493 29.762 0.042 0.000 1.461 3 H HN 0.694 nan 8.280 nan 0.000 0.533 4 A N 2.579 125.492 122.820 0.155 0.000 2.296 4 A HA 0.280 4.600 4.320 0.000 0.000 0.276 4 A C 0.170 177.804 177.584 0.084 0.000 1.356 4 A CA -0.461 51.629 52.037 0.089 0.000 0.825 4 A CB 0.118 19.152 19.000 0.056 0.000 1.308 4 A HN 0.638 nan 8.150 nan 0.000 0.515 5 S N 1.392 117.122 115.700 0.051 0.000 2.457 5 S HA 0.488 4.958 4.470 0.000 0.000 0.289 5 S C -2.362 172.257 174.600 0.032 0.000 1.163 5 S CA -0.704 57.519 58.200 0.038 0.000 1.078 5 S CB 0.446 63.660 63.200 0.025 0.000 0.987 5 S HN 0.509 nan 8.310 nan 0.000 0.482 6 P HA 0.016 nan 4.420 nan 0.000 0.265 6 P C -0.207 177.101 177.300 0.014 0.000 1.167 6 P CA 0.259 63.369 63.100 0.017 0.000 0.760 6 P CB 0.321 32.025 31.700 0.007 0.000 0.783 7 R N 0.596 121.104 120.500 0.013 0.000 2.892 7 R HA 0.827 5.167 4.340 0.000 0.000 0.265 7 R C -0.429 175.876 176.300 0.008 0.000 1.025 7 R CA -1.125 54.981 56.100 0.011 0.000 0.982 7 R CB 1.484 31.791 30.300 0.012 0.000 1.185 7 R HN 0.116 nan 8.270 nan 0.000 0.484 8 K N 0.000 120.404 120.400 0.006 0.000 2.780 8 K HA 0.000 4.320 4.320 0.000 0.000 0.191 8 K CA 0.000 56.290 56.287 0.005 0.000 0.838 8 K CB 0.000 32.502 32.500 0.004 0.000 1.064 8 K HN 0.000 nan 8.250 nan 0.000 0.543