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 2zne_1_D DATA FIRST_RESID 1 DATA SEQUENCE QGPPYPTYPG YP 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.968 176.000 -0.054 0.000 1.003 1 Q CA 0.000 55.774 55.803 -0.048 0.000 1.022 1 Q CB 0.000 28.718 28.738 -0.034 0.000 1.108 2 G N 1.164 109.923 108.800 -0.069 0.000 3.152 2 G HA2 0.456 4.417 3.960 0.001 0.000 0.157 2 G HA3 0.456 4.417 3.960 0.001 0.000 0.157 2 G C -1.964 172.840 174.900 -0.160 0.000 1.786 2 G CA -0.079 44.965 45.100 -0.093 0.000 1.055 2 G HN 0.465 nan 8.290 nan 0.000 0.528 3 P HA 0.241 nan 4.420 nan 0.000 0.272 3 P C -2.309 174.705 177.300 -0.476 0.000 1.240 3 P CA -1.003 61.789 63.100 -0.513 0.000 0.791 3 P CB 0.848 31.915 31.700 -1.056 0.000 0.978 4 P HA 0.129 nan 4.420 nan 0.000 0.249 4 P C -0.963 176.315 177.300 -0.037 0.000 1.593 4 P CA 0.110 63.118 63.100 -0.154 0.000 0.896 4 P CB -0.643 31.035 31.700 -0.037 0.000 1.581 5 Y N -3.251 117.058 120.300 0.015 0.000 2.670 5 Y HA 0.752 5.303 4.550 0.001 0.000 0.334 5 Y C -2.978 172.937 175.900 0.026 0.000 1.185 5 Y CA -3.741 54.369 58.100 0.018 0.000 1.053 5 Y CB -0.665 37.805 38.460 0.016 0.000 1.298 5 Y HN -0.325 nan 8.280 nan 0.000 0.459 6 P HA 0.235 nan 4.420 nan 0.000 0.268 6 P C 0.380 177.816 177.300 0.226 0.000 1.205 6 P CA 0.187 63.403 63.100 0.192 0.000 0.771 6 P CB 1.044 32.836 31.700 0.153 0.000 0.858 7 T N -2.413 112.242 114.554 0.169 0.000 2.969 7 T HA 0.065 4.416 4.350 0.001 0.000 0.258 7 T C 0.387 175.192 174.700 0.175 0.000 0.962 7 T CA -0.098 62.096 62.100 0.156 0.000 0.903 7 T CB -0.703 68.226 68.868 0.102 0.000 1.177 7 T HN 0.178 nan 8.240 nan 0.000 0.511 8 Y N 4.538 124.867 120.300 0.048 0.000 2.805 8 Y HA 0.277 4.827 4.550 0.000 0.000 0.331 8 Y C -1.436 174.494 175.900 0.049 0.000 1.241 8 Y CA -2.094 56.032 58.100 0.043 0.000 1.546 8 Y CB 0.696 39.180 38.460 0.039 0.000 1.248 8 Y HN 0.028 nan 8.280 nan 0.000 0.559 9 P HA -0.017 nan 4.420 nan 0.000 0.223 9 P C 1.339 178.423 177.300 -0.360 0.000 1.151 9 P CA 1.544 64.462 63.100 -0.302 0.000 0.787 9 P CB 0.246 31.805 31.700 -0.234 0.000 0.788 10 G N -2.218 106.181 108.800 -0.668 0.000 2.417 10 G HA2 -0.130 3.830 3.960 0.001 0.000 0.212 10 G HA3 -0.130 3.830 3.960 0.001 0.000 0.212 10 G C -0.223 174.529 174.900 -0.247 0.000 1.187 10 G CA 0.304 44.730 45.100 -1.123 0.000 0.804 10 G HN 0.312 nan 8.290 nan 0.000 0.534 11 Y N 1.778 121.964 120.300 -0.190 0.000 2.541 11 Y HA 0.394 4.944 4.550 0.000 0.000 0.350 11 Y C -1.627 174.253 175.900 -0.033 0.000 1.075 11 Y CA -2.101 55.962 58.100 -0.063 0.000 1.302 11 Y CB 0.533 39.006 38.460 0.021 0.000 1.094 11 Y HN 0.095 nan 8.280 nan 0.000 0.579 12 P HA 0.000 nan 4.420 nan 0.000 0.216 12 P CA 0.000 62.992 63.100 -0.179 0.000 0.800 12 P CB 0.000 31.555 31.700 -0.241 0.000 0.726