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 2bdy_1_B DATA FIRST_RESID 355 DATA SEQUENCE DFEEIPEEXL 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 0.000 176.225 176.300 -0.125 0.000 2.045 355 D CA 0.000 53.972 54.000 -0.046 0.000 0.868 355 D CB 0.000 40.730 40.800 -0.116 0.000 0.688 356 F N 2.107 122.057 119.950 -0.000 0.000 2.411 356 F HA 0.309 4.836 4.527 -0.000 0.000 0.350 356 F C 1.274 177.074 175.800 -0.000 0.000 1.114 356 F CA -0.677 57.323 58.000 -0.000 0.000 1.135 356 F CB 1.253 40.253 39.000 -0.000 0.000 1.120 356 F HN -0.147 nan 8.300 nan 0.000 0.495 357 E N 2.572 122.856 120.200 0.139 0.000 2.465 357 E HA -0.091 4.262 4.350 0.004 0.000 0.260 357 E C -0.173 176.492 176.600 0.109 0.000 0.980 357 E CA -0.459 55.996 56.400 0.093 0.000 0.927 357 E CB 0.496 30.230 29.700 0.058 0.000 0.934 357 E HN 0.485 nan 8.360 nan 0.000 0.459 358 E N 3.989 124.232 120.200 0.072 0.000 2.652 358 E HA -0.045 4.308 4.350 0.004 0.000 0.255 358 E C -0.403 176.223 176.600 0.044 0.000 0.952 358 E CA 0.318 56.749 56.400 0.052 0.000 0.947 358 E CB 0.087 29.808 29.700 0.035 0.000 0.912 358 E HN 0.436 nan 8.360 nan 0.000 0.489 359 I N 2.061 122.652 120.570 0.035 0.000 2.577 359 I HA 0.519 4.692 4.170 0.004 0.000 0.300 359 I C -1.830 174.297 176.117 0.016 0.000 0.990 359 I CA -2.530 58.785 61.300 0.026 0.000 1.283 359 I CB 0.822 38.832 38.000 0.017 0.000 1.411 359 I HN 0.347 nan 8.210 nan 0.000 0.515 360 P HA 0.017 nan 4.420 nan 0.000 0.261 360 P C 0.676 177.979 177.300 0.005 0.000 1.165 360 P CA 0.699 63.804 63.100 0.009 0.000 0.759 360 P CB 0.489 32.194 31.700 0.008 0.000 0.772 361 E N 2.776 122.979 120.200 0.004 0.000 2.265 361 E HA -0.172 4.181 4.350 0.004 0.000 0.196 361 E C 0.871 177.471 176.600 -0.000 0.000 0.996 361 E CA 1.236 57.637 56.400 0.002 0.000 0.832 361 E CB -0.798 nan 29.700 nan 0.000 0.756 361 E HN 0.803 nan 8.360 nan 0.000 0.491 364 L N 0.000 121.219 121.223 -0.007 0.000 2.949 364 L HA 0.000 4.342 4.340 0.004 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