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 8pch_1_P 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 -0.075 4.345 4.420 -0.000 0.000 0.273 77 P C -0.751 176.549 177.300 -0.000 0.000 1.237 77 P CA -0.141 62.959 63.100 -0.000 0.000 0.813 77 P CB 0.607 32.307 31.700 -0.000 0.000 0.930 78 Q N 0.053 119.853 119.800 -0.000 0.000 2.360 78 Q HA 0.047 4.387 4.340 -0.000 0.000 0.254 78 Q C -0.274 175.726 176.000 -0.000 0.000 0.975 78 Q CA -0.395 55.408 55.803 -0.000 0.000 0.912 78 Q CB 0.500 29.238 28.738 -0.000 0.000 1.212 78 Q HN 0.167 8.437 8.270 -0.000 0.000 0.452 79 N N 5.115 123.815 118.700 -0.000 0.000 3.083 79 N HA 0.113 4.853 4.740 -0.000 0.000 0.260 79 N C -1.239 174.271 175.510 -0.000 0.000 1.163 79 N CA -0.128 52.922 53.050 -0.000 0.000 1.060 79 N CB -0.792 37.695 38.487 -0.000 0.000 1.345 79 N HN 0.313 8.693 8.380 -0.000 0.000 0.515 80 C N 1.452 120.752 119.300 -0.000 0.000 2.397 80 C HA 0.298 4.758 4.460 -0.000 0.000 0.343 80 C C 0.478 175.468 174.990 -0.000 0.000 1.188 80 C CA -0.955 58.063 59.018 -0.000 0.000 1.992 80 C CB 1.846 29.586 27.740 -0.000 0.000 2.358 80 C HN -0.125 8.074 8.230 -0.000 0.031 0.518 81 S N 3.429 119.130 115.700 -0.000 0.000 2.579 81 S HA -0.071 4.399 4.470 -0.000 0.000 0.275 81 S C -0.568 174.032 174.600 -0.000 0.000 1.345 81 S CA -0.242 57.958 58.200 -0.000 0.000 1.031 81 S CB 1.018 64.218 63.200 -0.000 0.000 0.892 81 S HN 0.271 8.581 8.310 -0.000 0.000 0.529 82 A N 3.645 126.465 122.820 -0.000 0.000 2.505 82 A HA 0.021 4.341 4.320 -0.000 0.000 0.271 82 A C 0.154 177.738 177.584 -0.000 0.000 1.112 82 A CA 0.132 52.169 52.037 -0.000 0.000 0.781 82 A CB -0.250 18.750 19.000 -0.000 0.000 1.059 82 A HN 0.221 8.371 8.150 -0.000 0.000 0.508 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