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 2bil_1_A DATA FIRST_RESID 3 DATA SEQUENCE KRRRHPS 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.603 176.600 0.005 0.000 0.988 3 K CA 0.000 56.288 56.287 0.002 0.000 0.838 3 K CB 0.000 32.502 32.500 0.003 0.000 1.064 4 R N 2.130 122.631 120.500 0.001 0.000 2.486 4 R HA 0.798 5.138 4.340 0.000 0.000 0.286 4 R C -0.121 176.165 176.300 -0.023 0.000 0.999 4 R CA -0.432 55.672 56.100 0.007 0.000 0.993 4 R CB 0.835 31.142 30.300 0.012 0.000 1.084 4 R HN 0.845 nan 8.270 nan 0.000 0.487 5 R N 2.532 123.007 120.500 -0.042 0.000 2.709 5 R HA 0.330 4.671 4.340 0.000 0.000 0.270 5 R C -1.154 175.025 176.300 -0.202 0.000 1.038 5 R CA -1.045 54.976 56.100 -0.133 0.000 0.872 5 R CB 0.924 31.098 30.300 -0.209 0.000 1.259 5 R HN 0.578 nan 8.270 nan 0.000 0.473 6 R N 0.608 121.002 120.500 -0.177 0.000 2.801 6 R HA 0.226 4.566 4.340 0.000 0.000 0.273 6 R C -0.579 175.519 176.300 -0.336 0.000 1.080 6 R CA -0.085 55.938 56.100 -0.128 0.000 1.197 6 R CB 0.207 30.470 30.300 -0.061 0.000 1.109 6 R HN 0.632 nan 8.270 nan 0.000 0.535 7 H N 0.354 119.424 119.070 -0.000 0.000 3.239 7 H HA 0.232 4.788 4.556 -0.000 0.000 0.320 7 H C -2.152 173.176 175.328 -0.000 0.000 1.074 7 H CA -1.364 54.684 56.048 -0.000 0.000 1.553 7 H CB 0.892 30.654 29.762 -0.000 0.000 1.752 7 H HN 0.469 nan 8.280 nan 0.000 0.513 8 P HA 0.287 nan 4.420 nan 0.000 0.276 8 P C 0.075 177.409 177.300 0.056 0.000 1.244 8 P CA -0.645 62.488 63.100 0.055 0.000 0.801 8 P CB 1.118 32.834 31.700 0.027 0.000 1.006 9 S N 0.000 115.722 115.700 0.037 0.000 2.498 9 S HA 0.000 4.470 4.470 0.000 0.000 0.327 9 S CA 0.000 58.216 58.200 0.026 0.000 1.107 9 S CB 0.000 63.211 63.200 0.018 0.000 0.593 9 S HN 0.000 nan 8.310 nan 0.000 0.517