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_C DATA FIRST_RESID 2 DATA SEQUENCE RDRTHELRQ 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.306 176.300 0.011 0.000 0.893 2 R CA 0.000 56.105 56.100 0.009 0.000 0.921 2 R CB 0.000 30.305 30.300 0.008 0.000 0.687 3 D N 0.873 121.282 120.400 0.015 0.000 2.308 3 D HA 0.280 4.920 4.640 0.000 0.000 0.242 3 D C -0.106 176.210 176.300 0.026 0.000 1.059 3 D CA -0.331 53.681 54.000 0.019 0.000 0.830 3 D CB 1.319 42.131 40.800 0.020 0.000 1.161 3 D HN 0.199 nan 8.370 nan 0.000 0.494 4 R N 2.413 122.927 120.500 0.024 0.000 2.476 4 R HA 0.094 4.434 4.340 0.000 0.000 0.276 4 R C 1.438 177.756 176.300 0.030 0.000 0.941 4 R CA -0.143 55.971 56.100 0.023 0.000 1.088 4 R CB 0.137 30.441 30.300 0.006 0.000 1.216 4 R HN 0.434 nan 8.270 nan 0.000 0.533 5 T N 1.005 115.584 114.554 0.041 0.000 2.635 5 T HA -0.289 4.061 4.350 0.000 0.000 0.265 5 T C 1.623 176.368 174.700 0.074 0.000 1.058 5 T CA 2.437 64.566 62.100 0.049 0.000 1.162 5 T CB -0.377 68.522 68.868 0.052 0.000 0.859 5 T HN 0.444 nan 8.240 nan 0.000 0.449 6 H N 1.131 120.201 119.070 -0.000 0.000 2.326 6 H HA -0.000 4.556 4.556 -0.000 0.000 0.301 6 H C 2.320 177.648 175.328 -0.000 0.000 1.081 6 H CA 2.171 58.219 56.048 -0.000 0.000 1.334 6 H CB -0.413 29.349 29.762 -0.000 0.000 1.385 6 H HN 0.601 nan 8.280 nan 0.000 0.504 7 E N -0.157 119.931 120.200 -0.186 0.000 2.209 7 E HA -0.166 4.184 4.350 0.000 0.000 0.196 7 E C 2.043 178.546 176.600 -0.162 0.000 0.993 7 E CA 1.115 57.373 56.400 -0.236 0.000 0.819 7 E CB -0.265 29.379 29.700 -0.092 0.000 0.745 7 E HN 0.480 nan 8.360 nan 0.000 0.477 8 L N 1.135 122.301 121.223 -0.096 0.000 2.217 8 L HA -0.046 4.294 4.340 0.000 0.000 0.211 8 L C 2.190 179.019 176.870 -0.068 0.000 1.107 8 L CA 1.330 56.133 54.840 -0.061 0.000 0.783 8 L CB -0.207 41.835 42.059 -0.028 0.000 0.919 8 L HN 0.015 nan 8.230 nan 0.000 0.442 9 R N -0.483 119.965 120.500 -0.087 0.000 2.092 9 R HA -0.030 4.310 4.340 0.000 0.000 0.231 9 R C 0.972 177.223 176.300 -0.081 0.000 1.119 9 R CA 0.640 56.705 56.100 -0.059 0.000 0.970 9 R CB -0.463 29.833 30.300 -0.007 0.000 0.864 9 R HN 0.430 nan 8.270 nan 0.000 0.440 10 Q N 0.000 119.706 119.800 -0.158 0.000 2.315 10 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 10 Q CA 0.000 55.731 55.803 -0.121 0.000 1.022 10 Q CB 0.000 28.636 28.738 -0.170 0.000 1.108 10 Q HN 0.000 nan 8.270 nan 0.000 0.481