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 2gde_1_D DATA FIRST_RESID 355 DATA SEQUENCE DFEEIPGEXL 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 355 D HA 0.000 nan 4.640 nan 0.000 0.175 355 D C 0.000 176.227 176.300 -0.121 0.000 2.045 355 D CA 0.000 53.977 54.000 -0.039 0.000 0.868 355 D CB 0.000 40.742 40.800 -0.097 0.000 0.688 356 F N 2.294 122.244 119.950 -0.000 0.000 2.438 356 F HA 0.278 4.805 4.527 -0.000 0.000 0.356 356 F C 1.419 177.219 175.800 -0.000 0.000 1.099 356 F CA -0.496 57.505 58.000 -0.000 0.000 1.185 356 F CB 0.929 39.929 39.000 -0.000 0.000 1.115 356 F HN -0.086 nan 8.300 nan 0.000 0.526 357 E N 2.515 122.795 120.200 0.132 0.000 2.502 357 E HA -0.101 4.254 4.350 0.008 0.000 0.261 357 E C -0.177 176.485 176.600 0.103 0.000 0.974 357 E CA -0.522 55.931 56.400 0.088 0.000 0.936 357 E CB 0.525 30.259 29.700 0.056 0.000 0.926 357 E HN 0.554 nan 8.360 nan 0.000 0.459 358 E N 3.627 123.868 120.200 0.068 0.000 2.529 358 E HA 0.027 4.381 4.350 0.008 0.000 0.259 358 E C -0.484 176.142 176.600 0.043 0.000 0.966 358 E CA 0.170 56.601 56.400 0.051 0.000 0.937 358 E CB 0.149 29.869 29.700 0.034 0.000 0.923 358 E HN 0.425 nan 8.360 nan 0.000 0.468 359 I N 1.990 122.580 120.570 0.034 0.000 2.577 359 I HA 0.536 4.711 4.170 0.008 0.000 0.300 359 I C -1.933 174.193 176.117 0.014 0.000 0.990 359 I CA -2.526 58.789 61.300 0.024 0.000 1.283 359 I CB 0.643 38.652 38.000 0.015 0.000 1.411 359 I HN 0.376 nan 8.210 nan 0.000 0.515 360 P HA 0.038 nan 4.420 nan 0.000 0.263 360 P C 0.941 178.244 177.300 0.004 0.000 1.175 360 P CA 0.325 63.430 63.100 0.008 0.000 0.761 360 P CB 0.637 32.341 31.700 0.007 0.000 0.794 361 G N 2.702 111.504 108.800 0.003 0.000 2.448 361 G HA2 -0.156 3.809 3.960 0.008 0.000 0.219 361 G HA3 -0.156 3.809 3.960 0.008 0.000 0.219 361 G C 0.356 175.256 174.900 -0.001 0.000 1.127 361 G CA 0.222 45.323 45.100 0.001 0.000 0.766 361 G HN 0.704 nan 8.290 nan 0.000 0.552 364 L N 0.000 121.219 121.223 -0.007 0.000 2.949 364 L HA 0.000 4.345 4.340 0.008 0.000 0.249 364 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 364 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 364 L HN 0.000 nan 8.230 nan 0.000 0.502