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 1qsc_1_E DATA FIRST_RESID 249 DATA SEQUENCE YPIQET 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 249 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 249 Y C 0.000 175.900 175.900 -0.000 0.000 1.272 249 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 249 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 250 P HA 0.519 nan 4.420 nan 0.000 0.275 250 P C -0.946 176.075 177.300 -0.465 0.000 1.227 250 P CA -0.065 62.814 63.100 -0.367 0.000 0.781 250 P CB 0.910 32.436 31.700 -0.289 0.000 0.906 251 I N 2.002 122.442 120.570 -0.217 0.000 2.377 251 I HA 0.173 4.343 4.170 0.000 0.000 0.293 251 I C 0.568 176.625 176.117 -0.100 0.000 0.987 251 I CA -0.903 60.316 61.300 -0.135 0.000 1.185 251 I CB 1.431 39.407 38.000 -0.040 0.000 1.341 251 I HN 0.327 nan 8.210 nan 0.000 0.455 252 Q N 4.992 124.744 119.800 -0.080 0.000 2.394 252 Q HA 0.132 4.472 4.340 0.000 0.000 0.248 252 Q C -0.104 175.877 176.000 -0.032 0.000 0.992 252 Q CA -0.405 55.365 55.803 -0.055 0.000 0.888 252 Q CB 0.872 29.587 28.738 -0.040 0.000 1.257 252 Q HN 0.578 nan 8.270 nan 0.000 0.462 253 E N 0.322 120.505 120.200 -0.028 0.000 2.392 253 E HA 0.160 4.510 4.350 0.000 0.000 0.256 253 E C -0.230 176.362 176.600 -0.012 0.000 1.145 253 E CA -0.447 55.942 56.400 -0.018 0.000 0.929 253 E CB 0.475 30.165 29.700 -0.017 0.000 0.998 253 E HN 0.594 nan 8.360 nan 0.000 0.442 254 T N 0.000 114.549 114.554 -0.008 0.000 3.816 254 T HA 0.000 4.350 4.350 0.000 0.000 0.228 254 T CA 0.000 62.097 62.100 -0.004 0.000 1.349 254 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 254 T HN 0.000 nan 8.240 nan 0.000 0.658