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 1tcg_1_A DATA FIRST_RESID 1 DATA SEQUENCE RDccTXXKKc KDRQcKXQRc cA 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 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 1 R C 0.000 176.300 176.300 -0.000 0.000 0.893 1 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 1 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 2 D N 0.390 120.790 120.400 -0.000 0.000 2.596 2 D HA 0.355 4.995 4.640 -0.000 0.000 0.262 2 D C -0.094 176.206 176.300 -0.000 0.000 1.210 2 D CA -0.847 53.153 54.000 -0.000 0.000 0.873 2 D CB 3.844 44.644 40.800 -0.000 0.000 1.408 2 D HN 0.085 8.455 8.370 -0.000 0.000 0.441 3 c N -2.578 116.022 118.600 -0.000 0.000 2.398 3 c HA -0.176 4.522 4.570 -0.000 -0.127 0.282 3 c C 0.864 174.954 174.090 -0.000 0.000 1.275 3 c CA 1.850 58.179 56.329 -0.000 0.000 1.797 3 c CB -0.757 41.753 42.510 -0.000 0.000 1.991 3 c HN 0.627 8.857 8.230 -0.000 0.000 0.505 4 c N -5.976 112.624 118.600 -0.000 0.000 3.911 4 c HA 0.245 4.815 4.570 -0.000 0.000 0.318 4 c C -0.821 173.269 174.090 -0.000 0.000 1.643 4 c CA -0.650 55.679 56.329 -0.000 0.000 1.845 4 c CB 0.011 42.521 42.510 -0.000 0.000 2.981 4 c HN 0.086 8.286 8.230 -0.000 0.030 0.656 9 K N 0.292 120.692 120.400 -0.000 0.000 3.413 9 K HA 0.174 4.494 4.320 -0.000 0.000 0.180 9 K C 0.308 176.908 176.600 -0.000 0.000 1.038 9 K CA 0.663 56.950 56.287 -0.000 0.000 0.864 9 K CB 0.613 33.112 32.500 -0.000 0.000 0.739 9 K HN 0.370 8.533 8.250 -0.000 0.087 0.477 10 c N -0.394 118.206 118.600 -0.000 0.000 2.573 10 c HA 0.137 4.871 4.570 -0.000 -0.165 0.273 10 c C 0.076 174.166 174.090 -0.000 0.000 1.346 10 c CA -0.236 56.093 56.329 -0.000 0.000 1.702 10 c CB -1.655 40.855 42.510 -0.000 0.000 1.751 10 c HN -0.042 8.188 8.230 -0.000 0.000 0.583 11 K N -1.100 119.300 120.400 -0.000 0.000 2.706 11 K HA -0.062 4.258 4.320 -0.000 0.000 0.217 11 K C -1.409 175.191 176.600 -0.000 0.000 1.019 11 K CA 0.562 56.849 56.287 -0.000 0.000 1.181 11 K CB -0.364 32.136 32.500 -0.000 0.000 0.940 11 K HN -0.123 8.021 8.250 -0.000 0.106 0.491 12 D N -2.385 118.015 120.400 -0.000 0.000 2.645 12 D HA 0.133 4.773 4.640 -0.000 0.000 0.228 12 D C 0.340 176.640 176.300 -0.000 0.000 1.148 12 D CA -1.202 52.798 54.000 -0.000 0.000 0.860 12 D CB 3.411 44.211 40.800 -0.000 0.000 1.548 12 D HN -0.635 7.578 8.370 -0.000 0.157 0.460 13 R N 1.917 122.417 120.500 -0.000 0.000 2.115 13 R HA -0.252 4.088 4.340 -0.000 0.000 0.230 13 R C 0.811 177.111 176.300 -0.000 0.000 1.111 13 R CA 2.906 59.006 56.100 -0.000 0.000 0.976 13 R CB -0.323 29.977 30.300 -0.000 0.000 0.870 13 R HN 0.477 8.747 8.270 -0.000 0.000 0.445 14 Q N -1.481 118.319 119.800 -0.000 0.000 2.253 14 Q HA -0.010 4.330 4.340 -0.000 0.000 0.210 14 Q C -0.611 175.389 176.000 -0.000 0.000 0.907 14 Q CA 0.200 56.003 55.803 -0.000 0.000 0.948 14 Q CB -0.280 28.458 28.738 -0.000 0.000 1.033 14 Q HN 0.130 8.382 8.270 -0.000 0.018 0.471 15 c N -1.879 116.721 118.600 -0.000 0.000 3.823 15 c HA 0.188 4.758 4.570 -0.000 0.000 0.312 15 c C -1.312 172.779 174.090 -0.000 0.000 2.628 15 c CA -0.546 55.783 56.329 -0.000 0.000 1.581 15 c CB -0.209 42.301 42.510 -0.000 0.000 3.295 15 c HN -0.450 7.577 8.230 -0.000 0.203 0.382 19 R N 0.592 121.092 120.500 -0.000 0.000 2.254 19 R HA 0.098 4.438 4.340 -0.000 0.000 0.195 19 R C 0.482 176.782 176.300 -0.000 0.000 0.957 19 R CA 1.417 57.517 56.100 -0.000 0.000 1.024 19 R CB 0.456 30.756 30.300 -0.000 0.000 0.952 19 R HN 0.466 8.736 8.270 -0.000 0.000 0.484 20 c N -3.783 114.817 118.600 -0.000 0.000 2.634 20 c HA 0.238 4.808 4.570 -0.000 0.000 0.268 20 c C 0.587 174.677 174.090 -0.000 0.000 1.322 20 c CA -0.511 55.818 56.329 -0.000 0.000 1.737 20 c CB -0.469 42.041 42.510 -0.000 0.000 1.976 20 c HN 0.367 8.556 8.230 -0.000 0.041 0.547 21 c N 0.117 118.717 118.600 -0.000 0.000 2.877 21 c HA 0.101 4.671 4.570 -0.000 0.000 0.273 21 c C 0.961 175.051 174.090 -0.000 0.000 1.717 21 c CA -0.375 55.955 56.329 -0.000 0.000 1.786 21 c CB -0.474 42.036 42.510 -0.000 0.000 1.687 21 c HN -0.499 7.690 8.230 -0.000 0.041 0.748 22 A N 0.000 122.820 122.820 -0.000 0.000 2.254 22 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 22 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 22 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 22 A HN 0.000 8.150 8.150 -0.000 0.000 0.486