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_D DATA FIRST_RESID 27 DATA SEQUENCE KSAPATGGVX KPHR 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 27 K HA 0.000 nan 4.320 nan 0.000 0.191 27 K C 0.000 176.600 176.600 0.001 0.000 0.988 27 K CA 0.000 56.287 56.287 0.000 0.000 0.838 27 K CB 0.000 32.500 32.500 0.000 0.000 1.064 28 S N 2.208 117.908 115.700 0.001 0.000 2.525 28 S HA 0.734 5.204 4.470 -0.000 0.000 0.290 28 S C 0.298 174.898 174.600 0.001 0.000 1.152 28 S CA -0.604 57.596 58.200 0.001 0.000 1.072 28 S CB 1.713 64.913 63.200 0.001 0.000 1.027 28 S HN 0.664 nan 8.310 nan 0.000 0.500 29 A N 3.388 126.208 122.820 0.001 0.000 2.555 29 A HA 0.450 4.769 4.320 -0.000 0.000 0.233 29 A C -1.894 175.690 177.584 0.001 0.000 1.060 29 A CA -0.739 51.299 52.037 0.001 0.000 0.759 29 A CB -1.327 17.673 19.000 0.001 0.000 0.995 29 A HN 0.779 nan 8.150 nan 0.000 0.506 30 P HA 0.322 nan 4.420 nan 0.000 0.267 30 P C 0.062 177.363 177.300 0.001 0.000 1.200 30 P CA 0.378 63.478 63.100 0.001 0.000 0.772 30 P CB 0.409 32.110 31.700 0.001 0.000 0.855 31 A N 2.265 125.086 122.820 0.001 0.000 2.466 31 A HA 0.481 4.801 4.320 -0.000 0.000 0.238 31 A C 0.649 178.234 177.584 0.002 0.000 1.074 31 A CA 0.384 52.422 52.037 0.002 0.000 0.774 31 A CB -0.423 18.578 19.000 0.002 0.000 1.015 31 A HN 0.661 nan 8.150 nan 0.000 0.498 32 T N -0.619 113.936 114.554 0.002 0.000 2.916 32 T HA 0.726 5.076 4.350 -0.000 0.000 0.292 32 T C 0.563 175.264 174.700 0.003 0.000 1.064 32 T CA -0.133 61.968 62.100 0.002 0.000 1.011 32 T CB 1.497 70.366 68.868 0.002 0.000 1.152 32 T HN 1.176 nan 8.240 nan 0.000 0.510 33 G N -0.373 108.429 108.800 0.003 0.000 2.624 33 G HA2 0.620 4.580 3.960 -0.000 0.000 0.217 33 G HA3 0.620 4.580 3.960 -0.000 0.000 0.217 33 G C 0.389 175.291 174.900 0.003 0.000 1.506 33 G CA -0.322 44.780 45.100 0.003 0.000 1.072 33 G HN 1.064 nan 8.290 nan 0.000 0.568 34 G N -1.968 106.834 108.800 0.004 0.000 3.175 34 G HA2 0.490 4.450 3.960 -0.000 0.000 0.153 34 G HA3 0.490 4.450 3.960 -0.000 0.000 0.153 34 G C -0.305 174.598 174.900 0.005 0.000 1.216 34 G CA -0.010 45.093 45.100 0.004 0.000 0.943 34 G HN 0.593 nan 8.290 nan 0.000 0.611 38 P HA 0.086 nan 4.420 nan 0.000 0.274 38 P C -0.897 176.452 177.300 0.082 0.000 1.231 38 P CA -0.422 62.710 63.100 0.054 0.000 0.790 38 P CB 0.338 32.061 31.700 0.040 0.000 0.951 39 H N 3.836 122.906 119.070 -0.000 0.000 3.140 39 H HA -0.021 4.535 4.556 -0.000 0.000 0.316 39 H C 0.613 175.941 175.328 -0.000 0.000 0.986 39 H CA 0.410 56.458 56.048 -0.000 0.000 1.397 39 H CB 0.262 30.024 29.762 -0.000 0.000 1.377 39 H HN 0.402 nan 8.280 nan 0.000 0.585 40 R N 0.000 120.301 120.500 -0.331 0.000 2.786 40 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 40 R CA 0.000 55.920 56.100 -0.300 0.000 0.921 40 R CB 0.000 30.039 30.300 -0.435 0.000 0.687 40 R HN 0.000 nan 8.270 nan 0.000 0.535