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 2bld_1_V DATA FIRST_RESID 10 DATA SEQUENCE TFNPVYPYDT 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.794 174.700 0.157 0.000 1.109 10 T CA 0.000 62.152 62.100 0.086 0.000 1.349 10 T CB 0.000 68.907 68.868 0.065 0.000 0.612 11 F N 2.743 122.700 119.950 0.012 0.000 2.477 11 F HA 0.725 5.252 4.527 -0.000 0.000 0.335 11 F C -0.674 175.146 175.800 0.034 0.000 1.130 11 F CA -1.358 56.655 58.000 0.020 0.000 0.948 11 F CB 1.155 40.164 39.000 0.016 0.000 1.154 11 F HN -0.040 nan 8.300 nan 0.000 0.439 12 N N 7.737 125.964 118.700 -0.788 0.000 2.462 12 N HA 0.382 5.122 4.740 -0.000 0.000 0.242 12 N C -2.116 172.840 175.510 -0.923 0.000 1.010 12 N CA -2.353 50.337 53.050 -0.601 0.000 0.939 12 N CB 1.517 39.830 38.487 -0.290 0.000 1.127 12 N HN 0.319 nan 8.380 nan 0.000 0.509 13 P HA 0.000 nan 4.420 nan 0.000 0.229 13 P C -0.350 176.946 177.300 -0.006 0.000 1.160 13 P CA 0.252 63.248 63.100 -0.173 0.000 0.777 13 P CB 0.349 32.213 31.700 0.274 0.000 0.814 14 V N -1.061 118.826 119.914 -0.045 0.000 6.029 14 V HA -0.252 3.868 4.120 -0.000 0.000 0.242 14 V C -0.432 175.711 176.094 0.082 0.000 0.637 14 V CA 1.077 63.374 62.300 -0.004 0.000 0.603 14 V CB -2.567 29.229 31.823 -0.044 0.000 0.423 14 V HN 0.437 nan 8.190 nan 0.000 0.520 15 Y N 2.793 123.054 120.300 -0.067 0.000 2.294 15 Y HA 0.385 4.935 4.550 0.000 0.000 0.316 15 Y C -2.418 173.377 175.900 -0.174 0.000 1.265 15 Y CA -1.854 56.130 58.100 -0.194 0.000 1.149 15 Y CB 2.626 40.845 38.460 -0.402 0.000 1.293 15 Y HN 0.296 nan 8.280 nan 0.000 0.416 16 P HA 0.094 nan 4.420 nan 0.000 0.263 16 P C -0.226 177.038 177.300 -0.061 0.000 1.601 16 P CA 0.304 63.487 63.100 0.137 0.000 1.161 16 P CB -0.151 31.627 31.700 0.130 0.000 1.730 17 Y N 0.988 121.170 120.300 -0.197 0.000 2.274 17 Y HA -0.158 4.392 4.550 -0.000 0.000 0.290 17 Y C 1.466 177.281 175.900 -0.142 0.000 1.145 17 Y CA 1.091 59.004 58.100 -0.311 0.000 1.203 17 Y CB -0.425 37.878 38.460 -0.261 0.000 0.984 17 Y HN 0.317 nan 8.280 nan 0.000 0.533 18 D N 0.732 121.177 120.400 0.075 0.000 2.374 18 D HA 0.204 4.844 4.640 -0.000 0.000 0.240 18 D C 0.109 176.429 176.300 0.033 0.000 1.229 18 D CA 0.411 54.438 54.000 0.044 0.000 0.895 18 D CB 0.281 41.106 40.800 0.041 0.000 1.046 18 D HN 0.136 nan 8.370 nan 0.000 0.498 19 T N 0.000 114.569 114.554 0.025 0.000 3.816 19 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 19 T CA 0.000 62.117 62.100 0.029 0.000 1.349 19 T CB 0.000 68.886 68.868 0.030 0.000 0.612 19 T HN 0.000 nan 8.240 nan 0.000 0.658