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 2x4y_1_N DATA FIRST_RESID 28 DATA SEQUENCE SAPATGGVXK PHRY 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 0.000 174.600 174.600 -0.000 0.000 1.055 28 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 28 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 29 A N 3.617 126.437 122.820 -0.000 0.000 2.445 29 A HA 0.639 4.959 4.320 0.000 0.000 0.242 29 A C -1.359 176.225 177.584 0.000 0.000 1.075 29 A CA -0.733 51.304 52.037 0.000 0.000 0.777 29 A CB -0.624 18.377 19.000 0.000 0.000 1.013 29 A HN 0.401 nan 8.150 nan 0.000 0.493 30 P HA 0.341 nan 4.420 nan 0.000 0.270 30 P C -0.048 177.252 177.300 0.000 0.000 1.223 30 P CA -0.007 63.093 63.100 0.000 0.000 0.785 30 P CB 0.498 32.198 31.700 0.000 0.000 0.923 31 A N 1.927 124.747 122.820 -0.000 0.000 2.445 31 A HA 0.469 4.789 4.320 0.000 0.000 0.242 31 A C 0.789 178.373 177.584 -0.000 0.000 1.075 31 A CA 0.238 52.275 52.037 -0.000 0.000 0.777 31 A CB -0.438 18.562 19.000 -0.000 0.000 1.013 31 A HN 0.718 nan 8.150 nan 0.000 0.493 32 T N -1.432 113.122 114.554 -0.000 0.000 2.930 32 T HA 0.658 5.008 4.350 0.000 0.000 0.290 32 T C 0.368 175.067 174.700 -0.000 0.000 1.052 32 T CA -0.052 62.048 62.100 -0.000 0.000 1.017 32 T CB 1.908 70.776 68.868 0.000 0.000 1.137 32 T HN 1.183 nan 8.240 nan 0.000 0.511 33 G N -0.756 108.044 108.800 -0.000 0.000 3.993 33 G HA2 0.588 4.548 3.960 0.000 0.000 0.294 33 G HA3 0.588 4.548 3.960 0.000 0.000 0.294 33 G C 0.785 175.685 174.900 -0.001 0.000 1.043 33 G CA 0.041 45.141 45.100 -0.001 0.000 0.839 33 G HN 1.530 nan 8.290 nan 0.000 0.516 34 G N -0.644 108.156 108.800 -0.001 0.000 2.741 34 G HA2 -0.075 3.885 3.960 0.000 0.000 0.222 34 G HA3 -0.075 3.885 3.960 0.000 0.000 0.222 34 G C 0.199 175.099 174.900 -0.000 0.000 1.364 34 G CA -0.482 44.618 45.100 -0.001 0.000 0.866 34 G HN 0.776 nan 8.290 nan 0.000 0.555 38 P HA 0.087 nan 4.420 nan 0.000 0.271 38 P C -0.665 176.664 177.300 0.048 0.000 1.233 38 P CA -0.407 62.713 63.100 0.034 0.000 0.789 38 P CB 0.340 32.051 31.700 0.019 0.000 0.951 39 H N 1.338 120.398 119.070 -0.017 0.000 2.745 39 H HA 0.046 4.602 4.556 -0.000 0.000 0.373 39 H C 1.500 176.794 175.328 -0.057 0.000 1.226 39 H CA -0.098 55.939 56.048 -0.019 0.000 1.435 39 H CB 0.901 30.670 29.762 0.010 0.000 1.461 39 H HN 0.372 nan 8.280 nan 0.000 0.616 40 R N 1.656 121.725 120.500 -0.718 0.000 2.103 40 R HA -0.163 4.177 4.340 0.000 0.000 0.242 40 R C -0.176 175.752 176.300 -0.621 0.000 1.142 40 R CA 1.687 57.410 56.100 -0.628 0.000 0.960 40 R CB 0.055 29.948 30.300 -0.678 0.000 0.858 40 R HN 0.473 nan 8.270 nan 0.000 0.439 41 Y N 0.000 120.256 120.300 -0.074 0.000 2.660 41 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 41 Y CA 0.000 58.113 58.100 0.022 0.000 1.940 41 Y CB 0.000 38.478 38.460 0.030 0.000 1.050 41 Y HN 0.000 nan 8.280 nan 0.000 0.758