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 2ke1_1_B DATA FIRST_RESID 1 DATA SEQUENCE ARTKQTARKS 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 1 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 R N 2.666 123.166 120.500 -0.000 0.000 4.164 2 R HA 0.013 4.353 4.340 -0.000 0.000 0.195 2 R C -0.983 175.317 176.300 -0.000 0.000 1.712 2 R CA -0.048 56.052 56.100 -0.000 0.000 1.457 2 R CB -0.924 29.376 30.300 -0.000 0.000 1.387 2 R HN 0.360 8.630 8.270 -0.000 0.000 0.785 3 T N 4.096 118.650 114.554 -0.000 0.000 2.907 3 T HA -0.005 4.345 4.350 -0.000 0.000 0.298 3 T C -0.599 174.101 174.700 -0.000 0.000 1.017 3 T CA 0.881 62.981 62.100 -0.000 0.000 1.118 3 T CB 0.797 69.665 68.868 -0.000 0.000 0.948 3 T HN -0.269 7.919 8.240 -0.000 0.052 0.531 4 K N 3.680 124.080 120.400 -0.000 0.000 2.435 4 K HA 0.190 4.510 4.320 -0.000 0.000 0.251 4 K C -0.939 175.661 176.600 -0.000 0.000 0.954 4 K CA -0.483 55.804 56.287 -0.000 0.000 0.820 4 K CB 1.777 34.277 32.500 -0.000 0.000 1.292 4 K HN 0.102 8.352 8.250 -0.000 0.000 0.436 5 Q N 3.666 123.466 119.800 -0.000 0.000 2.907 5 Q HA 0.278 4.618 4.340 -0.000 0.000 0.262 5 Q C -0.724 175.276 176.000 -0.000 0.000 0.997 5 Q CA -0.156 55.647 55.803 -0.000 0.000 0.797 5 Q CB 0.647 29.385 28.738 -0.000 0.000 1.228 5 Q HN 0.401 8.671 8.270 -0.000 0.000 0.466 6 T N -1.098 113.456 114.554 -0.000 0.000 2.833 6 T HA 0.039 4.389 4.350 -0.000 0.000 0.292 6 T C -0.081 174.619 174.700 -0.000 0.000 1.031 6 T CA -1.201 60.899 62.100 -0.000 0.000 0.937 6 T CB 0.758 69.626 68.868 -0.000 0.000 1.256 6 T HN -0.346 7.894 8.240 -0.000 0.000 0.551 7 A N 0.001 122.821 122.820 -0.000 0.000 2.363 7 A HA 0.092 4.412 4.320 -0.000 0.000 0.270 7 A C -0.179 177.405 177.584 -0.000 0.000 1.121 7 A CA -0.300 51.737 52.037 -0.000 0.000 0.800 7 A CB 0.629 19.629 19.000 -0.000 0.000 1.052 7 A HN 0.036 8.186 8.150 -0.000 0.000 0.493 8 R N 2.881 123.381 120.500 -0.000 0.000 2.590 8 R HA -0.023 4.317 4.340 -0.000 0.000 0.274 8 R C 0.807 177.107 176.300 -0.000 0.000 1.061 8 R CA -0.146 55.954 56.100 -0.000 0.000 1.081 8 R CB 0.281 30.581 30.300 -0.000 0.000 0.984 8 R HN 0.215 8.485 8.270 -0.000 0.000 0.448 9 K N 2.394 122.794 120.400 -0.000 0.000 2.287 9 K HA 0.043 4.363 4.320 -0.000 0.000 0.199 9 K C -0.060 176.540 176.600 -0.000 0.000 1.061 9 K CA -0.013 56.274 56.287 -0.000 0.000 0.976 9 K CB -0.117 32.383 32.500 -0.000 0.000 0.898 9 K HN 0.234 8.484 8.250 -0.000 0.000 0.492 10 S N 0.000 115.700 115.700 -0.000 0.000 2.498 10 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 10 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 10 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 10 S HN 0.000 8.310 8.310 -0.000 0.000 0.517