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 2isq_1_B DATA FIRST_RESID 900 DATA SEQUENCE TEWSDYVI 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 900 T HA 0.000 nan 4.350 nan 0.000 0.228 900 T C 0.000 174.743 174.700 0.071 0.000 1.109 900 T CA 0.000 62.125 62.100 0.042 0.000 1.349 900 T CB 0.000 68.896 68.868 0.047 0.000 0.612 901 E N 1.918 122.159 120.200 0.069 0.000 2.115 901 E HA 0.396 4.746 4.350 -0.000 0.000 0.282 901 E C -0.604 176.085 176.600 0.148 0.000 0.987 901 E CA -0.600 55.867 56.400 0.112 0.000 0.797 901 E CB 0.597 30.350 29.700 0.087 0.000 1.086 901 E HN 0.575 nan 8.360 nan 0.000 0.397 902 W N 4.746 126.064 121.300 0.029 0.000 2.611 902 W HA -0.035 4.625 4.660 -0.000 0.000 0.346 902 W C 0.259 176.818 176.519 0.066 0.000 1.365 902 W CA 0.910 58.276 57.345 0.035 0.000 1.313 902 W CB 0.348 29.830 29.460 0.038 0.000 1.351 902 W HN 0.552 nan 8.180 nan 0.000 0.576 903 S N 2.700 118.049 115.700 -0.585 0.000 2.941 903 S HA 0.068 4.538 4.470 -0.000 0.000 0.251 903 S C -0.152 173.805 174.600 -1.072 0.000 1.029 903 S CA -0.529 57.331 58.200 -0.568 0.000 1.062 903 S CB 0.090 63.139 63.200 -0.251 0.000 0.977 903 S HN 0.576 nan 8.310 nan 0.000 0.552 904 D N 2.762 122.147 120.400 -1.692 0.000 2.896 904 D HA 0.205 4.845 4.640 -0.000 0.000 0.240 904 D C -0.597 175.173 176.300 -0.883 0.000 1.193 904 D CA -0.181 53.137 54.000 -1.137 0.000 0.983 904 D CB 0.021 40.409 40.800 -0.686 0.000 1.074 904 D HN 0.644 nan 8.370 nan 0.000 0.496 905 Y N -1.980 117.959 120.300 -0.602 0.000 2.376 905 Y HA 0.521 5.071 4.550 -0.000 0.000 0.325 905 Y C -0.081 175.779 175.900 -0.066 0.000 1.199 905 Y CA -1.309 56.691 58.100 -0.166 0.000 1.206 905 Y CB 0.721 39.140 38.460 -0.070 0.000 1.229 905 Y HN -0.256 nan 8.280 nan 0.000 0.480 906 V N 5.028 125.069 119.914 0.211 0.000 2.250 906 V HA 0.378 4.498 4.120 -0.000 0.000 0.268 906 V C -0.117 176.069 176.094 0.153 0.000 1.043 906 V CA -0.398 61.976 62.300 0.123 0.000 0.814 906 V CB -0.821 31.054 31.823 0.087 0.000 1.072 906 V HN 0.757 nan 8.190 nan 0.000 0.451 907 I N 0.000 120.681 120.570 0.184 0.000 2.984 907 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 907 I CA 0.000 61.380 61.300 0.134 0.000 1.566 907 I CB 0.000 38.081 38.000 0.136 0.000 1.214 907 I HN 0.000 nan 8.210 nan 0.000 0.494