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 3puj_1_D DATA FIRST_RESID 1 DATA SEQUENCE MRDRTHELRQ 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 R N 0.754 121.258 120.500 0.008 0.000 1.904 2 R HA 0.290 4.630 4.340 -0.001 0.000 0.178 2 R C -0.083 176.228 176.300 0.017 0.000 1.718 2 R CA 0.486 56.593 56.100 0.011 0.000 1.331 2 R CB -0.786 29.519 30.300 0.009 0.000 1.089 2 R HN 0.776 nan 8.270 nan 0.000 0.479 3 D N 2.440 122.853 120.400 0.023 0.000 2.402 3 D HA 0.034 4.674 4.640 -0.001 0.000 0.235 3 D C -0.037 176.295 176.300 0.055 0.000 1.226 3 D CA 0.078 54.102 54.000 0.040 0.000 0.918 3 D CB 0.537 41.367 40.800 0.050 0.000 1.043 3 D HN 0.117 nan 8.370 nan 0.000 0.506 4 R N 2.277 122.807 120.500 0.050 0.000 2.426 4 R HA 0.086 4.426 4.340 -0.001 0.000 0.263 4 R C 1.640 177.985 176.300 0.075 0.000 0.961 4 R CA -0.197 55.936 56.100 0.055 0.000 1.086 4 R CB 0.334 30.653 30.300 0.033 0.000 1.186 4 R HN 0.303 nan 8.270 nan 0.000 0.537 5 T N 0.639 115.250 114.554 0.095 0.000 2.580 5 T HA -0.209 4.140 4.350 -0.001 0.000 0.265 5 T C 1.190 175.914 174.700 0.040 0.000 1.063 5 T CA 1.852 63.982 62.100 0.050 0.000 1.170 5 T CB -0.276 68.600 68.868 0.014 0.000 0.863 5 T HN 0.425 nan 8.240 nan 0.000 0.418 6 H N 0.771 119.841 119.070 -0.000 0.000 2.353 6 H HA -0.041 4.515 4.556 -0.000 0.000 0.298 6 H C 2.299 177.627 175.328 -0.000 0.000 1.103 6 H CA 1.631 57.679 56.048 -0.000 0.000 1.293 6 H CB -0.313 29.449 29.762 -0.000 0.000 1.372 6 H HN 0.506 nan 8.280 nan 0.000 0.501 7 E N 0.105 120.386 120.200 0.135 0.000 2.160 7 E HA -0.181 4.169 4.350 -0.001 0.000 0.195 7 E C 1.850 178.475 176.600 0.041 0.000 0.991 7 E CA 0.838 57.280 56.400 0.069 0.000 0.810 7 E CB -0.092 29.638 29.700 0.050 0.000 0.742 7 E HN 0.333 nan 8.360 nan 0.000 0.466 8 L N 0.805 122.047 121.223 0.032 0.000 2.179 8 L HA -0.010 4.330 4.340 -0.001 0.000 0.208 8 L C 1.874 178.744 176.870 0.000 0.000 1.096 8 L CA 1.215 56.062 54.840 0.011 0.000 0.779 8 L CB -0.062 41.998 42.059 0.003 0.000 0.922 8 L HN -0.051 nan 8.230 nan 0.000 0.443 9 R N 0.734 121.229 120.500 -0.008 0.000 2.357 9 R HA 0.006 4.346 4.340 -0.001 0.000 0.202 9 R C 0.256 176.556 176.300 -0.001 0.000 1.047 9 R CA 0.353 56.441 56.100 -0.020 0.000 1.034 9 R CB -0.756 29.512 30.300 -0.054 0.000 0.875 9 R HN 0.686 nan 8.270 nan 0.000 0.473 10 Q N 0.000 119.807 119.800 0.012 0.000 2.315 10 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 10 Q CA 0.000 55.812 55.803 0.015 0.000 1.022 10 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 10 Q HN 0.000 nan 8.270 nan 0.000 0.481