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 1tcj_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 0.751 121.151 120.400 -0.000 0.000 2.661 2 D HA 0.358 4.998 4.640 -0.000 0.000 0.228 2 D C -0.746 175.554 176.300 -0.000 0.000 1.210 2 D CA -0.744 53.257 54.000 -0.000 0.000 0.826 2 D CB 4.186 44.986 40.800 -0.000 0.000 1.542 2 D HN 0.158 8.528 8.370 -0.000 0.000 0.447 3 c N -2.186 116.414 118.600 -0.000 0.000 2.403 3 c HA -0.123 4.575 4.570 -0.000 -0.128 0.279 3 c C 1.308 175.398 174.090 -0.000 0.000 1.269 3 c CA 1.625 57.954 56.329 -0.000 0.000 1.774 3 c CB -0.398 42.112 42.510 -0.000 0.000 1.993 3 c HN 0.669 8.899 8.230 -0.000 0.000 0.496 4 c N -5.397 113.203 118.600 -0.000 0.000 4.111 4 c HA 0.227 4.797 4.570 -0.000 0.000 0.443 4 c C -0.576 173.514 174.090 -0.000 0.000 1.586 4 c CA -0.467 55.862 56.329 -0.000 0.000 2.085 4 c CB 0.130 42.640 42.510 -0.000 0.000 3.126 4 c HN 0.091 8.300 8.230 -0.000 0.021 0.684 9 K N 0.858 121.258 120.400 -0.000 0.000 3.218 9 K HA 0.194 4.514 4.320 -0.000 0.000 0.187 9 K C 0.151 176.751 176.600 -0.000 0.000 1.186 9 K CA 0.743 57.030 56.287 -0.000 0.000 0.827 9 K CB 1.318 33.818 32.500 -0.000 0.000 1.083 9 K HN 0.264 8.350 8.250 -0.000 0.165 0.583 10 c N 1.835 120.435 118.600 -0.000 0.000 2.293 10 c HA 0.274 4.949 4.570 -0.000 -0.105 0.380 10 c C 0.314 174.404 174.090 -0.000 0.000 1.343 10 c CA -1.735 54.594 56.329 -0.000 0.000 1.754 10 c CB -2.727 39.783 42.510 -0.000 0.000 2.265 10 c HN 0.367 8.597 8.230 -0.000 0.000 0.579 11 K N 0.313 120.713 120.400 -0.000 0.000 2.500 11 K HA 0.100 4.420 4.320 -0.000 0.000 0.206 11 K C -1.120 175.480 176.600 -0.000 0.000 1.034 11 K CA 0.275 56.562 56.287 -0.000 0.000 1.179 11 K CB 0.215 32.715 32.500 -0.000 0.000 0.884 11 K HN -0.489 7.656 8.250 -0.000 0.105 0.493 12 D N -2.139 118.261 120.400 -0.000 0.000 2.566 12 D HA 0.176 4.816 4.640 -0.000 0.000 0.254 12 D C -0.174 176.126 176.300 -0.000 0.000 1.090 12 D CA -0.977 53.023 54.000 -0.000 0.000 1.034 12 D CB 2.734 43.534 40.800 -0.000 0.000 1.434 12 D HN -0.779 7.485 8.370 -0.000 0.106 0.509 13 R N 0.208 120.708 120.500 -0.000 0.000 2.119 13 R HA -0.187 4.153 4.340 -0.000 0.000 0.222 13 R C 0.958 177.258 176.300 -0.000 0.000 1.088 13 R CA 2.594 58.694 56.100 -0.000 0.000 0.984 13 R CB 0.112 30.412 30.300 -0.000 0.000 0.884 13 R HN 0.366 8.636 8.270 -0.000 0.000 0.447 14 Q N -2.210 117.590 119.800 -0.000 0.000 2.247 14 Q HA -0.033 4.307 4.340 -0.000 0.000 0.205 14 Q C -0.362 175.638 176.000 -0.000 0.000 0.896 14 Q CA 0.193 55.996 55.803 -0.000 0.000 0.950 14 Q CB -0.256 28.482 28.738 -0.000 0.000 1.054 14 Q HN 0.224 8.494 8.270 -0.000 0.000 0.482 15 c N -1.788 116.812 118.600 -0.000 0.000 3.722 15 c HA 0.203 4.773 4.570 -0.000 0.000 0.279 15 c C -0.868 173.222 174.090 -0.000 0.000 1.819 15 c CA -0.712 55.617 56.329 -0.000 0.000 1.744 15 c CB 0.152 42.663 42.510 -0.000 0.000 3.247 15 c HN -0.444 7.680 8.230 -0.000 0.105 0.549 19 R N 0.309 120.809 120.500 -0.000 0.000 2.244 19 R HA -0.356 3.984 4.340 -0.000 0.000 0.252 19 R C -0.063 176.237 176.300 -0.000 0.000 1.177 19 R CA 2.439 58.539 56.100 -0.000 0.000 1.004 19 R CB -0.117 30.183 30.300 -0.000 0.000 0.873 19 R HN 0.261 8.531 8.270 -0.000 0.000 0.469 20 c N -4.691 113.909 118.600 -0.000 0.000 2.305 20 c HA 0.355 4.925 4.570 -0.000 0.000 0.361 20 c C -0.253 173.837 174.090 -0.000 0.000 1.312 20 c CA -1.621 54.708 56.329 -0.000 0.000 1.705 20 c CB -1.922 40.588 42.510 -0.000 0.000 1.882 20 c HN 0.047 8.202 8.230 -0.000 0.075 0.587 21 c N -2.221 116.379 118.600 -0.000 0.000 3.227 21 c HA 0.053 4.623 4.570 -0.000 0.000 0.291 21 c C -0.108 173.982 174.090 -0.000 0.000 2.322 21 c CA -0.155 56.174 56.329 -0.000 0.000 1.499 21 c CB 0.213 42.723 42.510 -0.000 0.000 1.621 21 c HN -0.101 8.011 8.230 -0.000 0.118 0.665 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