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 1x11_1_C DATA FIRST_RESID 1 DATA SEQUENCE QNGYENPTYK FF 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 0.000 175.966 176.000 -0.057 0.000 1.003 1 Q CA 0.000 55.786 55.803 -0.029 0.000 1.022 1 Q CB 0.000 28.721 28.738 -0.029 0.000 1.108 2 N N 1.238 119.894 118.700 -0.073 0.000 2.262 2 N HA 0.444 nan 4.740 nan 0.000 0.295 2 N C -1.284 174.080 175.510 -0.244 0.000 1.161 2 N CA -0.144 52.800 53.050 -0.177 0.000 0.767 2 N CB 2.100 40.486 38.487 -0.169 0.000 1.499 2 N HN 0.212 8.568 8.380 -0.041 0.000 0.476 3 G N 0.089 108.626 108.800 -0.438 0.000 2.659 3 G HA2 0.316 nan 3.960 nan 0.000 0.296 3 G HA3 0.316 nan 3.960 nan 0.000 0.296 3 G C -1.630 172.893 174.900 -0.629 0.000 1.369 3 G CA 0.132 45.016 45.100 -0.360 0.000 0.937 3 G HN 0.021 8.013 8.290 -0.497 0.000 0.485 4 Y N -0.062 120.227 120.300 -0.020 0.000 2.373 4 Y HA 0.109 nan 4.550 nan 0.000 0.336 4 Y C -0.568 175.317 175.900 -0.024 0.000 0.979 4 Y CA -0.685 57.406 58.100 -0.015 0.000 1.080 4 Y CB 1.818 40.271 38.460 -0.011 0.000 1.190 4 Y HN 0.075 8.398 8.280 0.072 0.000 0.446 5 E N 5.122 125.381 120.200 0.098 0.000 2.216 5 E HA 0.015 nan 4.350 nan 0.000 0.279 5 E C -0.625 176.021 176.600 0.077 0.000 0.997 5 E CA -0.431 55.997 56.400 0.048 0.000 0.817 5 E CB 1.014 30.728 29.700 0.024 0.000 1.096 5 E HN 0.055 8.475 8.360 0.100 0.000 0.393 6 N N 6.438 125.170 118.700 0.054 0.000 2.401 6 N HA 0.171 nan 4.740 nan 0.000 0.255 6 N C -0.742 174.861 175.510 0.154 0.000 1.110 6 N CA -2.764 50.342 53.050 0.094 0.000 0.949 6 N CB 0.442 38.977 38.487 0.080 0.000 1.110 6 N HN 0.227 8.609 8.380 0.002 0.000 0.490 7 P HA -0.104 nan 4.420 nan 0.000 0.216 7 P C 0.638 178.115 177.300 0.295 0.000 1.153 7 P CA 1.545 64.758 63.100 0.188 0.000 0.844 7 P CB 0.504 32.312 31.700 0.181 0.000 0.787 8 T N -0.720 114.014 114.554 0.300 0.000 2.759 8 T HA -0.243 nan 4.350 nan 0.000 0.269 8 T C 1.765 176.704 174.700 0.398 0.000 1.042 8 T CA 4.082 66.408 62.100 0.377 0.000 1.140 8 T CB -0.313 68.656 68.868 0.168 0.000 0.864 8 T HN -0.340 8.138 8.240 0.216 -0.108 0.455 9 Y N 2.388 122.779 120.300 0.151 0.000 2.114 9 Y HA -0.465 nan 4.550 nan 0.000 0.282 9 Y C 1.059 177.062 175.900 0.172 0.000 1.165 9 Y CA 3.407 61.576 58.100 0.115 0.000 1.148 9 Y CB -0.151 38.336 38.460 0.045 0.000 0.972 9 Y HN -0.656 7.957 8.280 0.327 -0.137 0.504 10 K N -0.915 119.566 120.400 0.135 0.000 2.163 10 K HA -0.398 nan 4.320 nan 0.000 0.210 10 K C 1.123 177.568 176.600 -0.259 0.000 1.048 10 K CA 2.594 58.800 56.287 -0.135 0.000 0.928 10 K CB -0.524 31.748 32.500 -0.379 0.000 0.716 10 K HN -0.430 7.982 8.250 0.270 0.000 0.459 11 F N -4.433 115.568 119.950 0.085 0.000 2.664 11 F HA 0.006 nan 4.527 nan 0.000 0.301 11 F C -0.076 175.677 175.800 -0.078 0.000 1.126 11 F CA 0.242 58.258 58.000 0.026 0.000 1.373 11 F CB 0.126 39.159 39.000 0.055 0.000 1.042 11 F HN -0.618 7.761 8.300 0.365 0.140 0.535 12 F N 0.000 119.879 119.950 -0.118 0.000 2.286 12 F HA 0.000 nan 4.527 nan 0.000 0.279 12 F CA 0.000 57.900 58.000 -0.167 0.000 1.383 12 F CB 0.000 38.900 39.000 -0.168 0.000 1.145 12 F HN 0.000 8.149 8.300 0.021 0.164 0.574