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 1g2g_7_A DATA FIRST_RESID 1 DATA SEQUENCE GccSDPRcAW Rc 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 2 c N 2.626 121.221 118.600 -0.007 0.000 2.363 2 c HA -0.219 4.351 4.570 -0.001 0.000 0.274 2 c C 2.087 176.174 174.090 -0.005 0.000 1.183 2 c CA 2.617 58.941 56.329 -0.008 0.000 1.771 2 c CB -0.981 41.515 42.510 -0.024 0.000 2.059 2 c HN 0.330 8.554 8.230 -0.010 0.000 0.455 3 c N -2.609 115.984 118.600 -0.012 0.000 2.485 3 c HA -0.129 4.433 4.570 -0.013 0.000 0.283 3 c C 0.967 175.062 174.090 0.009 0.000 1.478 3 c CA 0.119 56.443 56.329 -0.009 0.000 1.741 3 c CB -1.816 40.683 42.510 -0.018 0.000 1.675 3 c HN 0.164 8.384 8.230 -0.017 0.000 0.573 4 S N -0.620 115.087 115.700 0.011 0.000 2.496 4 S HA -0.085 4.395 4.470 0.017 0.000 0.224 4 S C -0.328 174.288 174.600 0.027 0.000 0.996 4 S CA 2.028 60.238 58.200 0.017 0.000 0.927 4 S CB 0.358 63.565 63.200 0.012 0.000 0.774 4 S HN 0.029 8.158 8.310 0.007 0.185 0.524 5 D N 1.583 122.003 120.400 0.033 0.000 2.210 5 D HA 0.417 5.081 4.640 0.041 0.000 0.249 5 D C -1.443 174.903 176.300 0.076 0.000 1.078 5 D CA -2.666 51.363 54.000 0.047 0.000 0.875 5 D CB 1.800 42.628 40.800 0.046 0.000 1.175 5 D HN -0.386 7.842 8.370 0.027 0.159 0.440 6 P HA -0.052 4.439 4.420 0.119 0.000 0.221 6 P C 0.146 177.587 177.300 0.235 0.000 1.150 6 P CA 1.482 64.656 63.100 0.123 0.000 0.800 6 P CB 0.338 32.084 31.700 0.078 0.000 0.787 7 R N -4.582 116.053 120.500 0.225 0.000 2.310 7 R HA 0.183 4.797 4.340 0.458 0.000 0.202 7 R C 1.415 177.971 176.300 0.427 0.000 0.933 7 R CA 0.577 56.891 56.100 0.358 0.000 1.054 7 R CB -0.776 29.642 30.300 0.196 0.000 0.985 7 R HN -0.277 8.293 8.270 0.147 -0.212 0.489 8 c N -0.800 117.920 118.600 0.200 0.000 2.937 8 c HA 0.149 4.657 4.570 -0.104 0.000 0.426 8 c C 1.227 175.262 174.090 -0.091 0.000 1.321 8 c CA 0.364 56.688 56.329 -0.007 0.000 2.082 8 c CB -0.487 42.017 42.510 -0.010 0.000 2.834 8 c HN 0.078 8.232 8.230 0.175 0.181 0.593 9 A N 2.314 125.165 122.820 0.050 0.000 1.948 9 A HA -0.265 4.051 4.320 -0.008 0.000 0.220 9 A C 1.171 178.779 177.584 0.040 0.000 1.177 9 A CA 2.820 54.882 52.037 0.041 0.000 0.636 9 A CB -0.737 18.316 19.000 0.087 0.000 0.815 9 A HN 0.599 8.703 8.150 0.104 0.108 0.449 10 W N -2.902 118.398 121.300 -0.000 0.000 2.465 10 W HA -0.159 4.501 4.660 -0.000 0.000 0.268 10 W C 0.766 177.285 176.519 -0.000 0.000 1.242 10 W CA 0.753 58.098 57.345 -0.000 0.000 1.248 10 W CB -0.371 29.089 29.460 -0.000 0.000 1.118 10 W HN -0.484 7.957 8.180 0.450 0.009 0.587 11 R N -1.200 118.776 120.500 -0.873 0.000 2.112 11 R HA -0.054 3.761 4.340 -0.876 0.000 0.216 11 R C 1.118 177.199 176.300 -0.364 0.000 1.080 11 R CA 1.177 56.787 56.100 -0.818 0.000 0.996 11 R CB 0.381 30.176 30.300 -0.841 0.000 0.902 11 R HN -0.297 7.317 8.270 -0.814 0.168 0.449 12 c N 0.000 118.451 118.600 -0.248 0.000 2.653 12 c HA 0.000 4.491 4.570 -0.132 0.000 0.325 12 c CA 0.000 56.249 56.329 -0.133 0.000 1.963 12 c CB 0.000 42.460 42.510 -0.084 0.000 2.134 12 c HN 0.000 7.995 8.230 -0.265 0.076 0.568