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 2x4x_1_B 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 0.000 174.601 174.600 0.001 0.000 1.055 28 S CA 0.000 58.201 58.200 0.001 0.000 1.107 28 S CB 0.000 63.201 63.200 0.001 0.000 0.593 29 A N 1.628 124.449 122.820 0.001 0.000 2.498 29 A HA 0.628 4.948 4.320 -0.001 0.000 0.239 29 A C -2.144 175.441 177.584 0.002 0.000 1.068 29 A CA -0.642 51.396 52.037 0.001 0.000 0.766 29 A CB -1.502 17.499 19.000 0.002 0.000 1.003 29 A HN 0.654 nan 8.150 nan 0.000 0.497 30 P HA 0.280 nan 4.420 nan 0.000 0.266 30 P C 0.106 177.407 177.300 0.002 0.000 1.193 30 P CA 0.393 63.494 63.100 0.002 0.000 0.770 30 P CB 0.384 32.085 31.700 0.002 0.000 0.836 31 A N 2.067 124.888 122.820 0.002 0.000 2.425 31 A HA 0.499 4.818 4.320 -0.001 0.000 0.242 31 A C 0.626 178.211 177.584 0.002 0.000 1.077 31 A CA 0.292 52.330 52.037 0.002 0.000 0.781 31 A CB -0.300 18.701 19.000 0.002 0.000 1.020 31 A HN 0.656 nan 8.150 nan 0.000 0.494 32 T N -1.711 112.844 114.554 0.003 0.000 2.930 32 T HA 0.657 5.006 4.350 -0.001 0.000 0.290 32 T C 0.284 174.986 174.700 0.003 0.000 1.052 32 T CA -0.048 62.054 62.100 0.003 0.000 1.017 32 T CB 1.903 70.773 68.868 0.003 0.000 1.137 32 T HN 1.224 nan 8.240 nan 0.000 0.511 33 G N -0.624 108.178 108.800 0.004 0.000 4.144 33 G HA2 0.590 4.550 3.960 -0.001 0.000 0.297 33 G HA3 0.590 4.550 3.960 -0.001 0.000 0.297 33 G C 0.776 175.678 174.900 0.004 0.000 1.090 33 G CA 0.036 45.139 45.100 0.004 0.000 0.870 33 G HN 1.528 nan 8.290 nan 0.000 0.532 34 G N -0.651 108.152 108.800 0.004 0.000 2.741 34 G HA2 -0.072 3.888 3.960 -0.001 0.000 0.222 34 G HA3 -0.072 3.888 3.960 -0.001 0.000 0.222 34 G C 0.161 175.065 174.900 0.006 0.000 1.364 34 G CA -0.456 44.647 45.100 0.005 0.000 0.866 34 G HN 0.813 nan 8.290 nan 0.000 0.555 38 P HA 0.092 nan 4.420 nan 0.000 0.275 38 P C -0.813 176.529 177.300 0.070 0.000 1.228 38 P CA -0.374 62.759 63.100 0.055 0.000 0.786 38 P CB 0.368 32.093 31.700 0.043 0.000 0.927 39 H N 3.671 122.755 119.070 0.022 0.000 2.897 39 H HA 0.118 4.673 4.556 -0.001 0.000 0.347 39 H C -0.359 174.995 175.328 0.043 0.000 1.068 39 H CA 0.340 56.406 56.048 0.030 0.000 1.426 39 H CB 0.688 30.470 29.762 0.035 0.000 1.410 39 H HN 0.338 nan 8.280 nan 0.000 0.597 40 R N 4.774 124.871 120.500 -0.671 0.000 2.476 40 R HA 0.049 4.389 4.340 -0.001 0.000 0.305 40 R C -0.571 175.474 176.300 -0.424 0.000 0.965 40 R CA -0.908 54.976 56.100 -0.359 0.000 0.867 40 R CB 1.390 31.584 30.300 -0.176 0.000 1.176 40 R HN 0.504 nan 8.270 nan 0.000 0.447 41 Y N 0.000 120.181 120.300 -0.198 0.000 2.660 41 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 41 Y CA 0.000 58.080 58.100 -0.034 0.000 1.940 41 Y CB 0.000 38.487 38.460 0.045 0.000 1.050 41 Y HN 0.000 nan 8.280 nan 0.000 0.758