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 2omp_1_A DATA FIRST_RESID 1 DATA SEQUENCE LYQLEN 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.955 176.870 0.142 0.000 1.165 1 L CA 0.000 54.886 54.840 0.077 0.000 0.813 1 L CB 0.000 42.084 42.059 0.041 0.000 0.961 2 Y N 4.087 124.387 120.300 -0.000 0.000 2.396 2 Y HA 0.661 5.211 4.550 -0.000 0.000 0.332 2 Y C -1.471 174.429 175.900 -0.000 0.000 1.034 2 Y CA -0.239 57.861 58.100 -0.000 0.000 1.057 2 Y CB 1.471 39.931 38.460 -0.000 0.000 1.220 2 Y HN 0.666 nan 8.280 nan 0.000 0.440 3 Q N 6.752 126.262 119.800 -0.484 0.000 2.304 3 Q HA 0.524 4.396 4.340 -0.780 0.000 0.270 3 Q C -2.484 173.216 176.000 -0.500 0.000 1.035 3 Q CA -0.917 54.673 55.803 -0.356 0.000 0.781 3 Q CB 2.324 30.958 28.738 -0.173 0.000 1.261 3 Q HN 0.859 nan 8.270 nan 0.000 0.444 4 L N 3.215 124.242 121.223 -0.328 0.000 2.410 4 L HA 0.589 4.462 4.340 -0.780 0.000 0.270 4 L C -1.374 175.439 176.870 -0.094 0.000 0.983 4 L CA -0.098 54.608 54.840 -0.223 0.000 0.822 4 L CB 1.872 43.844 42.059 -0.145 0.000 1.285 4 L HN 0.649 nan 8.230 nan 0.000 0.409 5 E N 3.703 123.860 120.200 -0.072 0.000 2.314 5 E HA 0.485 4.367 4.350 -0.780 0.000 0.272 5 E C -1.820 174.764 176.600 -0.026 0.000 0.884 5 E CA -0.377 55.999 56.400 -0.040 0.000 0.753 5 E CB 2.246 31.922 29.700 -0.040 0.000 1.213 5 E HN 0.745 nan 8.360 nan 0.000 0.432 6 N N 0.000 118.692 118.700 -0.013 0.000 1.763 6 N HA 0.000 4.272 4.740 -0.780 0.000 0.220 6 N CA 0.000 53.045 53.050 -0.008 0.000 0.885 6 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 6 N HN 0.000 nan 8.380 nan 0.000 0.667