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 1nb5_1_T DATA FIRST_RESID 76 DATA SEQUENCE EPQNCSAT 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 76 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 76 E C 0.000 176.600 176.600 -0.000 0.000 1.382 76 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 76 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 77 P HA 0.199 4.619 4.420 -0.000 0.000 0.271 77 P C -0.567 176.733 177.300 -0.000 0.000 1.216 77 P CA -0.325 62.776 63.100 -0.000 0.000 0.771 77 P CB 0.517 32.217 31.700 -0.000 0.000 0.864 78 Q N 2.423 122.223 119.800 -0.000 0.000 2.286 78 Q HA 0.007 4.347 4.340 -0.000 0.000 0.290 78 Q C 0.076 176.076 176.000 -0.000 0.000 1.049 78 Q CA 0.554 56.358 55.803 -0.000 0.000 0.923 78 Q CB 0.462 29.201 28.738 -0.000 0.000 1.183 78 Q HN 0.367 8.637 8.270 -0.000 0.000 0.383 79 N N 2.295 120.995 118.700 -0.000 0.000 2.817 79 N HA 0.178 4.918 4.740 -0.000 0.000 0.234 79 N C -0.807 174.703 175.510 -0.000 0.000 1.066 79 N CA -0.085 52.965 53.050 -0.000 0.000 0.926 79 N CB 0.292 38.779 38.487 -0.000 0.000 1.176 79 N HN 0.566 8.946 8.380 -0.000 0.000 0.506 80 C N -0.016 119.284 119.300 -0.000 0.000 4.419 80 C HA 0.213 4.673 4.460 -0.000 0.000 0.519 80 C C 0.636 175.626 174.990 -0.000 0.000 1.072 80 C CA -0.197 58.821 59.018 -0.000 0.000 2.499 80 C CB -0.319 27.421 27.740 -0.000 0.000 3.377 80 C HN 0.591 8.821 8.230 -0.000 0.000 0.409 81 S N 1.190 116.890 115.700 -0.000 0.000 2.461 81 S HA 0.802 5.272 4.470 -0.000 0.000 0.322 81 S C -0.381 174.219 174.600 -0.000 0.000 1.063 81 S CA 0.603 58.803 58.200 -0.000 0.000 1.120 81 S CB 0.223 63.423 63.200 -0.000 0.000 0.968 81 S HN 0.696 9.006 8.310 -0.000 0.000 0.467 82 A N 3.966 126.786 122.820 -0.000 0.000 2.557 82 A HA 0.901 5.221 4.320 -0.000 0.000 0.292 82 A C -0.534 177.050 177.584 -0.000 0.000 1.139 82 A CA -0.766 51.271 52.037 -0.000 0.000 0.665 82 A CB 1.196 20.195 19.000 -0.000 0.000 1.285 82 A HN 0.633 8.783 8.150 -0.000 0.000 0.433 83 T N 0.000 114.554 114.554 -0.000 0.000 3.816 83 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 83 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 83 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 83 T HN 0.000 8.240 8.240 -0.000 0.000 0.658