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 3bae_1_A 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 0.000 177.627 177.584 0.072 0.000 1.274 2 A CA 0.000 52.065 52.037 0.046 0.000 0.836 2 A CB 0.000 19.024 19.000 0.039 0.000 0.831 3 E N 0.708 120.954 120.200 0.076 0.000 2.383 3 E HA 0.321 4.671 4.350 -0.000 0.000 0.264 3 E C -0.648 176.047 176.600 0.157 0.000 1.050 3 E CA -0.181 56.289 56.400 0.118 0.000 0.896 3 E CB 0.776 30.540 29.700 0.106 0.000 0.982 3 E HN 0.503 nan 8.360 nan 0.000 0.424 4 F N 2.540 122.495 119.950 0.010 0.000 2.484 4 F HA 0.063 4.590 4.527 0.000 0.000 0.360 4 F C 0.774 176.509 175.800 -0.108 0.000 1.101 4 F CA -0.247 57.713 58.000 -0.066 0.000 1.251 4 F CB 0.513 39.459 39.000 -0.089 0.000 1.132 4 F HN 0.294 nan 8.300 nan 0.000 0.570 5 R N 4.601 124.739 120.500 -0.603 0.000 2.489 5 R HA 0.152 4.492 4.340 -0.000 0.000 0.287 5 R C -1.555 174.316 176.300 -0.715 0.000 1.053 5 R CA -0.053 55.746 56.100 -0.502 0.000 1.036 5 R CB 0.049 30.086 30.300 -0.438 0.000 0.966 5 R HN 0.785 nan 8.270 nan 0.000 0.432 6 H N 2.343 121.313 119.070 -0.167 0.000 2.727 6 H HA 0.223 4.778 4.556 -0.000 0.000 0.330 6 H C -0.913 174.376 175.328 -0.065 0.000 0.986 6 H CA -0.795 55.199 56.048 -0.090 0.000 1.251 6 H CB 1.391 31.153 29.762 -0.001 0.000 1.493 6 H HN 0.626 nan 8.280 nan 0.000 0.515 7 D N 1.095 121.514 120.400 0.032 0.000 2.357 7 D HA 0.179 4.819 4.640 -0.000 0.000 0.242 7 D C 0.427 176.749 176.300 0.036 0.000 1.153 7 D CA 0.015 54.023 54.000 0.014 0.000 0.918 7 D CB 1.144 41.937 40.800 -0.012 0.000 1.181 7 D HN 0.570 nan 8.370 nan 0.000 0.435 8 S N 0.000 115.711 115.700 0.018 0.000 2.498 8 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 8 S CA 0.000 58.209 58.200 0.015 0.000 1.107 8 S CB 0.000 63.207 63.200 0.011 0.000 0.593 8 S HN 0.000 nan 8.310 nan 0.000 0.517