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 2l12_1_B DATA FIRST_RESID 1 DATA SEQUENCE ARTKQTARXS TGGKA 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 3.041 123.541 120.500 -0.000 0.000 2.230 2 R HA 0.203 4.543 4.340 -0.000 0.000 0.337 2 R C -0.719 175.581 176.300 -0.000 0.000 1.063 2 R CA 0.010 56.110 56.100 -0.000 0.000 0.935 2 R CB 0.283 30.583 30.300 -0.000 0.000 1.121 2 R HN 0.151 8.421 8.270 -0.000 0.000 0.486 3 T N 3.909 118.463 114.554 -0.000 0.000 2.829 3 T HA 0.097 4.447 4.350 -0.000 0.000 0.282 3 T C -0.139 174.561 174.700 -0.000 0.000 0.990 3 T CA -0.623 61.477 62.100 -0.000 0.000 1.028 3 T CB 1.623 70.492 68.868 -0.000 0.000 0.951 3 T HN 0.186 8.426 8.240 -0.000 0.000 0.460 4 K N 6.878 127.278 120.400 -0.000 0.000 2.363 4 K HA 0.021 4.341 4.320 -0.000 0.000 0.289 4 K C -0.187 176.413 176.600 -0.000 0.000 1.063 4 K CA 0.114 56.401 56.287 -0.000 0.000 0.967 4 K CB 0.088 32.588 32.500 -0.000 0.000 0.987 4 K HN 0.295 8.545 8.250 -0.000 0.000 0.473 5 Q N 6.424 126.224 119.800 -0.000 0.000 2.333 5 Q HA -0.155 4.185 4.340 -0.000 0.000 0.299 5 Q C -0.743 175.257 176.000 -0.000 0.000 1.067 5 Q CA 0.838 56.641 55.803 -0.000 0.000 0.943 5 Q CB 0.425 29.163 28.738 -0.000 0.000 1.233 5 Q HN 0.280 8.550 8.270 -0.000 0.000 0.401 6 T N 1.693 116.247 114.554 -0.000 0.000 2.894 6 T HA 0.237 4.587 4.350 -0.000 0.000 0.309 6 T C -1.463 173.237 174.700 -0.000 0.000 1.208 6 T CA -0.361 61.739 62.100 -0.000 0.000 1.016 6 T CB 1.270 70.138 68.868 -0.000 0.000 1.192 6 T HN 0.138 8.378 8.240 -0.000 0.000 0.491 7 A N 3.263 126.083 122.820 -0.000 0.000 2.515 7 A HA 0.414 4.734 4.320 -0.000 0.000 0.298 7 A C -0.870 176.714 177.584 -0.000 0.000 1.059 7 A CA -0.301 51.736 52.037 -0.000 0.000 0.698 7 A CB 0.965 19.965 19.000 -0.000 0.000 1.289 7 A HN 0.300 8.450 8.150 -0.000 0.000 0.404 11 T N 3.570 118.124 114.554 -0.000 0.000 3.060 11 T HA 0.170 4.520 4.350 -0.000 0.000 0.249 11 T C 1.308 176.008 174.700 -0.000 0.000 1.079 11 T CA -0.005 62.095 62.100 -0.000 0.000 1.013 11 T CB 0.368 69.236 68.868 -0.000 0.000 0.975 11 T HN 0.404 8.644 8.240 -0.000 0.000 0.518 12 G N 0.950 109.750 108.800 -0.000 0.000 5.155 12 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.239 12 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.239 12 G C -0.060 174.840 174.900 -0.000 0.000 1.409 12 G CA -0.394 44.706 45.100 -0.000 0.000 0.927 12 G HN -0.129 8.101 8.290 -0.000 0.060 0.710 13 G N 1.645 110.445 108.800 -0.000 0.000 2.562 13 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.250 13 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.250 13 G C -1.193 173.707 174.900 -0.000 0.000 1.269 13 G CA -0.399 44.701 45.100 -0.000 0.000 0.919 13 G HN -0.357 7.885 8.290 -0.000 0.049 0.574 14 K N 1.811 122.211 120.400 -0.000 0.000 2.316 14 K HA 0.223 4.543 4.320 -0.000 0.000 0.289 14 K C -0.654 175.946 176.600 -0.000 0.000 1.070 14 K CA 0.159 56.446 56.287 -0.000 0.000 0.928 14 K CB 0.005 32.505 32.500 -0.000 0.000 1.039 14 K HN 0.087 8.337 8.250 -0.000 0.000 0.480 15 A N 0.000 122.820 122.820 -0.000 0.000 2.254 15 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 15 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 15 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 15 A HN 0.000 8.150 8.150 -0.000 0.000 0.486