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 2aoj_1_C DATA FIRST_RESID 301 DATA SEQUENCE VSFNXPQITA A 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 301 V HA 0.000 nan 4.120 nan 0.000 0.244 301 V C 0.000 175.524 176.094 -0.950 0.000 1.182 301 V CA 0.000 62.055 62.300 -0.408 0.000 1.235 301 V CB 0.000 31.670 31.823 -0.255 0.000 1.184 302 S N 3.464 118.767 115.700 -0.661 0.000 2.593 302 S HA 0.767 5.238 4.470 0.003 0.000 0.269 302 S C -0.792 173.278 174.600 -0.883 0.000 1.334 302 S CA -0.266 57.539 58.200 -0.659 0.000 1.015 302 S CB 0.678 63.715 63.200 -0.271 0.000 0.912 302 S HN 0.455 nan 8.310 nan 0.000 0.541 303 F N 0.933 120.883 119.950 -0.000 0.000 2.540 303 F HA 0.549 5.076 4.527 -0.000 0.000 0.317 303 F C 0.698 176.498 175.800 -0.000 0.000 1.104 303 F CA -1.020 56.980 58.000 -0.000 0.000 0.913 303 F CB 1.962 40.962 39.000 -0.000 0.000 1.170 303 F HN 0.591 nan 8.300 nan 0.000 0.450 307 Q N 2.011 121.815 119.800 0.006 0.000 2.406 307 Q HA 0.344 4.686 4.340 0.003 0.000 0.244 307 Q C -1.071 174.930 176.000 0.002 0.000 0.884 307 Q CA -0.468 55.336 55.803 0.002 0.000 0.813 307 Q CB 1.302 30.040 28.738 -0.001 0.000 1.368 307 Q HN 0.649 nan 8.270 nan 0.000 0.439 308 I N 0.896 121.467 120.570 0.002 0.000 2.359 308 I HA 0.569 4.741 4.170 0.003 0.000 0.294 308 I C -0.653 175.464 176.117 0.001 0.000 0.987 308 I CA -0.430 60.871 61.300 0.002 0.000 1.225 308 I CB 1.646 39.647 38.000 0.003 0.000 1.366 308 I HN 0.273 nan 8.210 nan 0.000 0.466 309 T N 4.948 119.502 114.554 0.000 0.000 2.770 309 T HA 0.585 4.937 4.350 0.003 0.000 0.297 309 T C 0.501 175.201 174.700 0.000 0.000 0.997 309 T CA 0.172 62.272 62.100 -0.000 0.000 0.949 309 T CB 0.854 69.722 68.868 -0.001 0.000 0.941 309 T HN 1.198 nan 8.240 nan 0.000 0.457 310 A N 2.347 125.167 122.820 0.000 0.000 2.546 310 A HA 0.285 4.607 4.320 0.003 0.000 0.295 310 A C 0.879 178.463 177.584 -0.000 0.000 1.455 310 A CA 0.540 52.577 52.037 0.000 0.000 0.730 310 A CB -2.097 16.903 19.000 0.001 0.000 1.111 310 A HN 2.670 nan 8.150 nan 0.000 0.411 311 A N 0.000 122.820 122.820 -0.000 0.000 0.000 311 A HA 0.000 4.322 4.320 0.003 0.000 0.000 311 A CA 0.000 52.036 52.037 -0.001 0.000 0.000 311 A CB 0.000 18.999 19.000 -0.001 0.000 0.000 311 A HN 0.000 nan 8.150 nan 0.000 0.000