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 2ipu_1_Q DATA FIRST_RESID 2 DATA SEQUENCE AEFRHDS 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.630 177.584 0.077 0.000 1.274 2 A CA 0.000 52.066 52.037 0.049 0.000 0.836 2 A CB 0.000 19.021 19.000 0.035 0.000 0.831 3 E N -0.051 120.197 120.200 0.078 0.000 2.383 3 E HA 0.361 4.711 4.350 -0.000 0.000 0.264 3 E C -0.760 175.933 176.600 0.155 0.000 1.050 3 E CA -0.091 56.384 56.400 0.126 0.000 0.896 3 E CB 0.675 30.443 29.700 0.114 0.000 0.982 3 E HN 0.447 nan 8.360 nan 0.000 0.424 4 F N 1.978 121.959 119.950 0.052 0.000 2.444 4 F HA 0.095 4.622 4.527 0.000 0.000 0.331 4 F C 0.812 176.542 175.800 -0.116 0.000 1.167 4 F CA -0.198 57.787 58.000 -0.025 0.000 1.262 4 F CB 0.634 39.629 39.000 -0.008 0.000 1.196 4 F HN 0.268 nan 8.300 nan 0.000 0.583 5 R N 4.445 124.399 120.500 -0.910 0.000 2.316 5 R HA 0.189 4.529 4.340 -0.000 0.000 0.314 5 R C -1.409 174.458 176.300 -0.722 0.000 1.069 5 R CA -0.034 55.683 56.100 -0.639 0.000 0.959 5 R CB -0.127 29.794 30.300 -0.633 0.000 0.987 5 R HN 0.675 nan 8.270 nan 0.000 0.446 6 H N 2.262 121.289 119.070 -0.073 0.000 2.974 6 H HA 0.152 4.707 4.556 -0.001 0.000 0.366 6 H C -0.921 174.395 175.328 -0.020 0.000 1.155 6 H CA -0.895 55.145 56.048 -0.014 0.000 1.186 6 H CB 1.789 31.573 29.762 0.036 0.000 1.799 6 H HN 0.601 nan 8.280 nan 0.000 0.541 7 D N 0.662 121.120 120.400 0.097 0.000 2.357 7 D HA 0.354 4.994 4.640 -0.000 0.000 0.242 7 D C 0.227 176.558 176.300 0.053 0.000 1.153 7 D CA 0.775 54.805 54.000 0.049 0.000 0.918 7 D CB 0.814 41.631 40.800 0.029 0.000 1.181 7 D HN 0.587 nan 8.370 nan 0.000 0.435 8 S N 0.000 115.718 115.700 0.030 0.000 2.498 8 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 8 S CA 0.000 58.213 58.200 0.022 0.000 1.107 8 S CB 0.000 63.213 63.200 0.022 0.000 0.593 8 S HN 0.000 nan 8.310 nan 0.000 0.517