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 2d0n_1_B DATA FIRST_RESID 233 DATA SEQUENCE PSIDRSTKP 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 233 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 233 P C 0.000 177.300 177.300 -0.000 0.000 1.155 233 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 233 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 234 S N -0.209 115.491 115.700 -0.000 0.000 2.519 234 S HA 0.731 5.201 4.470 -0.000 0.000 0.309 234 S C -0.575 174.025 174.600 -0.000 0.000 1.100 234 S CA -0.421 57.779 58.200 -0.000 0.000 1.059 234 S CB 0.311 63.511 63.200 -0.000 0.000 1.008 234 S HN 0.215 8.525 8.310 -0.000 0.000 0.478 235 I N 2.717 123.287 120.570 -0.000 0.000 2.436 235 I HA 0.423 4.593 4.170 -0.000 0.000 0.289 235 I C -0.992 175.125 176.117 -0.000 0.000 1.010 235 I CA -0.617 60.683 61.300 -0.000 0.000 1.098 235 I CB 1.859 39.859 38.000 -0.000 0.000 1.266 235 I HN 0.428 8.638 8.210 -0.000 0.000 0.434 236 D N 5.533 125.933 120.400 -0.000 0.000 2.469 236 D HA 0.303 4.943 4.640 -0.000 0.000 0.251 236 D C 0.557 176.857 176.300 -0.000 0.000 1.173 236 D CA -0.548 53.452 54.000 -0.000 0.000 0.882 236 D CB 1.333 42.133 40.800 -0.000 0.000 1.129 236 D HN 0.389 8.759 8.370 -0.000 0.000 0.549 237 R N 1.247 121.747 120.500 -0.000 0.000 2.276 237 R HA -0.016 4.324 4.340 -0.000 0.000 0.203 237 R C 1.915 178.215 176.300 -0.000 0.000 1.017 237 R CA 0.823 56.923 56.100 -0.000 0.000 1.010 237 R CB 0.167 30.467 30.300 -0.000 0.000 0.900 237 R HN 0.457 8.727 8.270 -0.000 0.000 0.469 238 S N 0.050 115.750 115.700 -0.000 0.000 2.442 238 S HA -0.127 4.343 4.470 -0.000 0.000 0.236 238 S C 1.857 176.457 174.600 -0.000 0.000 1.007 238 S CA 1.443 59.642 58.200 -0.000 0.000 0.965 238 S CB -0.309 62.891 63.200 -0.000 0.000 0.773 238 S HN 0.369 8.679 8.310 -0.000 0.000 0.504 239 T N -1.163 113.391 114.554 -0.000 0.000 3.107 239 T HA 0.289 4.639 4.350 -0.000 0.000 0.249 239 T C 0.309 175.009 174.700 -0.000 0.000 1.096 239 T CA -0.501 61.599 62.100 -0.000 0.000 1.012 239 T CB -0.435 68.433 68.868 -0.000 0.000 0.977 239 T HN 0.308 8.548 8.240 -0.000 0.000 0.527 240 K N 2.969 123.369 120.400 -0.000 0.000 2.448 240 K HA 0.299 4.619 4.320 -0.000 0.000 0.278 240 K C -1.842 174.758 176.600 -0.000 0.000 1.009 240 K CA -1.198 55.089 56.287 -0.000 0.000 0.995 240 K CB 0.022 32.522 32.500 -0.000 0.000 0.917 240 K HN 0.259 8.509 8.250 -0.000 0.000 0.481 241 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 241 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 241 P CB 0.000 31.700 31.700 -0.000 0.000 0.726