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 2x4w_1_B DATA FIRST_RESID 28 DATA SEQUENCE SAPATGGVXK PHR 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 28 S HA 0.000 nan 4.470 nan 0.000 0.327 28 S C 0.000 174.599 174.600 -0.001 0.000 1.055 28 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 28 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 29 A N 2.659 125.478 122.820 -0.001 0.000 2.407 29 A HA 0.720 5.042 4.320 0.002 0.000 0.248 29 A C -1.584 175.999 177.584 -0.002 0.000 1.082 29 A CA -0.977 51.059 52.037 -0.001 0.000 0.785 29 A CB -0.957 18.042 19.000 -0.001 0.000 1.020 29 A HN 0.821 nan 8.150 nan 0.000 0.489 30 P HA 0.329 nan 4.420 nan 0.000 0.269 30 P C -0.072 177.226 177.300 -0.003 0.000 1.215 30 P CA 0.051 63.150 63.100 -0.002 0.000 0.780 30 P CB 0.529 32.228 31.700 -0.003 0.000 0.898 31 A N 2.179 124.997 122.820 -0.003 0.000 2.386 31 A HA 0.520 4.841 4.320 0.002 0.000 0.248 31 A C 0.732 178.313 177.584 -0.004 0.000 1.082 31 A CA 0.163 52.198 52.037 -0.003 0.000 0.789 31 A CB -0.258 18.740 19.000 -0.003 0.000 1.025 31 A HN 0.732 nan 8.150 nan 0.000 0.490 32 T N -0.916 113.636 114.554 -0.004 0.000 2.916 32 T HA 0.737 5.088 4.350 0.002 0.000 0.292 32 T C 0.482 175.179 174.700 -0.006 0.000 1.064 32 T CA -0.105 61.992 62.100 -0.005 0.000 1.011 32 T CB 1.483 70.348 68.868 -0.005 0.000 1.152 32 T HN 1.186 nan 8.240 nan 0.000 0.510 33 G N -0.464 108.331 108.800 -0.008 0.000 2.582 33 G HA2 0.647 4.608 3.960 0.002 0.000 0.232 33 G HA3 0.647 4.608 3.960 0.002 0.000 0.232 33 G C 0.352 175.246 174.900 -0.009 0.000 1.458 33 G CA -0.423 44.671 45.100 -0.010 0.000 1.062 33 G HN 1.041 nan 8.290 nan 0.000 0.566 34 G N -1.941 106.852 108.800 -0.012 0.000 2.857 34 G HA2 0.483 4.444 3.960 0.002 0.000 0.217 34 G HA3 0.483 4.444 3.960 0.002 0.000 0.217 34 G C 0.015 174.908 174.900 -0.011 0.000 1.357 34 G CA -0.193 44.903 45.100 -0.008 0.000 1.033 34 G HN 0.582 nan 8.290 nan 0.000 0.571 38 P HA -0.208 nan 4.420 nan 0.000 0.216 38 P C 0.937 178.238 177.300 0.002 0.000 1.150 38 P CA 1.263 64.367 63.100 0.008 0.000 0.837 38 P CB -0.028 31.706 31.700 0.056 0.000 0.786 39 H N -1.220 117.850 119.070 -0.000 0.000 2.495 39 H HA 0.132 4.688 4.556 -0.000 0.000 0.287 39 H C 0.863 176.191 175.328 -0.000 0.000 1.033 39 H CA 0.385 56.433 56.048 -0.000 0.000 1.307 39 H CB -0.341 29.421 29.762 -0.000 0.000 1.401 39 H HN 0.064 nan 8.280 nan 0.000 0.555 40 R N 0.000 120.189 120.500 -0.518 0.000 0.000 40 R HA 0.000 4.341 4.340 0.002 0.000 0.000 40 R CA 0.000 55.901 56.100 -0.332 0.000 0.000 40 R CB 0.000 30.084 30.300 -0.360 0.000 0.000 40 R HN 0.000 nan 8.270 nan 0.000 0.000