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 2kwj_1_B DATA FIRST_RESID 1 DATA SEQUENCE ARTKQTARKS TGGXAPRKQL 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 2.301 122.801 120.500 -0.000 0.000 2.723 2 R HA -0.176 4.164 4.340 -0.000 0.000 0.358 2 R C -0.369 175.931 176.300 -0.000 0.000 0.966 2 R CA 0.894 56.994 56.100 -0.000 0.000 1.022 2 R CB -0.529 29.771 30.300 -0.000 0.000 0.945 2 R HN 0.212 8.482 8.270 -0.000 0.000 0.420 3 T N -0.081 114.473 114.554 -0.000 0.000 2.899 3 T HA 0.137 4.487 4.350 -0.000 0.000 0.284 3 T C 0.283 174.983 174.700 -0.000 0.000 1.004 3 T CA -1.302 60.798 62.100 -0.000 0.000 1.043 3 T CB 1.598 70.466 68.868 -0.000 0.000 1.013 3 T HN -0.338 7.902 8.240 -0.000 0.000 0.518 4 K N 3.827 124.227 120.400 -0.000 0.000 3.000 4 K HA -0.036 4.284 4.320 -0.000 0.000 0.265 4 K C -1.414 175.186 176.600 -0.000 0.000 1.260 4 K CA 0.171 56.458 56.287 -0.000 0.000 1.209 4 K CB -1.218 31.282 32.500 -0.000 0.000 1.484 4 K HN 0.402 8.652 8.250 -0.000 0.000 0.283 5 Q N -0.168 119.632 119.800 -0.000 0.000 2.615 5 Q HA 0.263 4.603 4.340 -0.000 0.000 0.298 5 Q C 0.538 176.538 176.000 -0.000 0.000 1.023 5 Q CA -1.455 54.348 55.803 -0.000 0.000 0.768 5 Q CB 0.958 29.695 28.738 -0.000 0.000 1.500 5 Q HN -0.188 8.014 8.270 -0.000 0.069 0.441 6 T N -3.535 111.019 114.554 -0.000 0.000 2.597 6 T HA -0.423 3.927 4.350 -0.000 0.000 0.267 6 T C 0.552 175.252 174.700 -0.000 0.000 1.053 6 T CA 3.607 65.707 62.100 -0.000 0.000 1.165 6 T CB -0.458 68.410 68.868 -0.000 0.000 0.863 6 T HN 0.382 8.622 8.240 -0.000 0.000 0.427 7 A N 0.946 123.766 122.820 -0.000 0.000 2.042 7 A HA -0.233 4.087 4.320 -0.000 0.000 0.222 7 A C 0.327 177.911 177.584 -0.000 0.000 1.167 7 A CA 1.601 53.638 52.037 -0.000 0.000 0.649 7 A CB 0.202 19.202 19.000 -0.000 0.000 0.809 7 A HN 0.264 8.476 8.150 -0.000 -0.062 0.457 8 R N -4.934 115.566 120.500 -0.000 0.000 3.117 8 R HA 0.141 4.481 4.340 -0.000 0.000 0.137 8 R C -0.930 175.370 176.300 -0.000 0.000 0.996 8 R CA -1.821 54.279 56.100 -0.000 0.000 0.604 8 R CB 2.095 32.395 30.300 -0.000 0.000 1.038 8 R HN -0.379 7.726 8.270 -0.000 0.166 0.389 9 K N -0.764 119.636 120.400 -0.000 0.000 3.619 9 K HA -0.257 4.063 4.320 -0.000 0.000 0.275 9 K C -0.655 175.945 176.600 -0.000 0.000 0.993 9 K CA 0.772 57.059 56.287 -0.000 0.000 0.787 9 K CB -0.796 31.704 32.500 -0.000 0.000 1.431 9 K HN 0.313 8.563 8.250 -0.000 0.000 0.451 10 S N -1.439 114.261 115.700 -0.000 0.000 2.556 10 S HA 0.096 4.566 4.470 -0.000 0.000 0.216 10 S C -0.016 174.584 174.600 -0.000 0.000 0.970 10 S CA 1.211 59.410 58.200 -0.000 0.000 0.912 10 S CB 0.340 63.540 63.200 -0.000 0.000 0.790 10 S HN 0.220 8.530 8.310 -0.000 0.000 0.504 11 T N 1.611 116.165 114.554 -0.000 0.000 3.186 11 T HA 0.114 4.464 4.350 -0.000 0.000 0.257 11 T C 0.201 174.901 174.700 -0.000 0.000 1.029 11 T CA 0.066 62.166 62.100 -0.000 0.000 0.916 11 T CB -0.074 68.794 68.868 -0.000 0.000 1.041 11 T HN -0.455 7.710 8.240 -0.000 0.074 0.562 12 G N 0.798 109.598 108.800 -0.000 0.000 3.393 12 G HA2 0.181 4.141 3.960 -0.000 0.000 0.255 12 G HA3 0.181 4.141 3.960 -0.000 0.000 0.255 12 G C 0.073 174.973 174.900 -0.000 0.000 1.097 12 G CA -0.410 44.690 45.100 -0.000 0.000 0.780 12 G HN -0.155 8.038 8.290 -0.000 0.097 0.540 16 P HA 0.136 4.556 4.420 -0.000 0.000 0.271 16 P C -0.870 176.430 177.300 -0.000 0.000 1.218 16 P CA -0.932 62.168 63.100 -0.000 0.000 0.780 16 P CB 0.894 32.594 31.700 -0.000 0.000 0.901 17 R N 3.143 123.643 120.500 -0.000 0.000 2.488 17 R HA -0.190 4.150 4.340 -0.000 0.000 0.306 17 R C -0.382 175.918 176.300 -0.000 0.000 1.271 17 R CA 1.024 57.124 56.100 -0.000 0.000 1.022 17 R CB -0.561 29.739 30.300 -0.000 0.000 1.054 17 R HN 0.282 8.552 8.270 -0.000 0.000 0.500 18 K N 5.413 125.813 120.400 -0.000 0.000 2.574 18 K HA 0.114 4.434 4.320 -0.000 0.000 0.215 18 K C 0.757 177.357 176.600 -0.000 0.000 1.485 18 K CA 0.221 56.508 56.287 -0.000 0.000 1.006 18 K CB 1.224 33.724 32.500 -0.000 0.000 1.254 18 K HN 0.121 8.371 8.250 -0.000 0.000 0.580 19 Q N 1.318 121.118 119.800 -0.000 0.000 2.239 19 Q HA -0.018 4.322 4.340 -0.000 0.000 0.219 19 Q C -0.091 175.909 176.000 -0.000 0.000 0.901 19 Q CA -0.059 55.744 55.803 -0.000 0.000 0.949 19 Q CB -0.055 28.683 28.738 -0.000 0.000 1.038 19 Q HN 0.049 8.319 8.270 -0.000 0.000 0.458 20 L N 0.000 121.223 121.223 -0.000 0.000 0.000 20 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 20 L CA 0.000 54.840 54.840 -0.000 0.000 0.000 20 L CB 0.000 42.059 42.059 -0.000 0.000 0.000 20 L HN 0.000 8.103 8.230 -0.000 0.127 0.000