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 1zgi_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 0.000 176.162 176.300 -0.230 0.000 2.045 355 D CA 0.000 53.935 54.000 -0.109 0.000 0.868 355 D CB 0.000 40.701 40.800 -0.165 0.000 0.688 356 F N 1.742 121.692 119.950 -0.000 0.000 2.420 356 F HA 0.319 4.846 4.527 -0.000 0.000 0.342 356 F C 1.157 176.957 175.800 -0.000 0.000 1.113 356 F CA -0.713 57.287 58.000 -0.000 0.000 1.059 356 F CB 1.637 40.637 39.000 -0.000 0.000 1.128 356 F HN -0.106 nan 8.300 nan 0.000 0.475 357 E N 2.405 122.699 120.200 0.157 0.000 2.384 357 E HA 0.018 4.374 4.350 0.010 0.000 0.266 357 E C -0.563 176.099 176.600 0.103 0.000 1.012 357 E CA -0.511 55.946 56.400 0.094 0.000 0.901 357 E CB 0.567 30.305 29.700 0.063 0.000 0.967 357 E HN 0.511 nan 8.360 nan 0.000 0.435 358 E N 2.938 123.179 120.200 0.068 0.000 2.452 358 E HA 0.038 4.394 4.350 0.010 0.000 0.261 358 E C -0.069 176.556 176.600 0.041 0.000 0.987 358 E CA 0.365 56.795 56.400 0.050 0.000 0.926 358 E CB 0.284 30.005 29.700 0.034 0.000 0.934 358 E HN 0.381 nan 8.360 nan 0.000 0.452 359 I N -0.264 120.324 120.570 0.031 0.000 2.676 359 I HA 0.571 4.748 4.170 0.010 0.000 0.309 359 I C -2.016 174.109 176.117 0.013 0.000 0.990 359 I CA -2.745 58.568 61.300 0.021 0.000 1.168 359 I CB 0.927 38.934 38.000 0.012 0.000 1.343 359 I HN 0.236 nan 8.210 nan 0.000 0.482 360 P HA -0.038 nan 4.420 nan 0.000 0.264 360 P C 0.182 177.484 177.300 0.004 0.000 1.179 360 P CA 0.244 63.348 63.100 0.007 0.000 0.763 360 P CB 0.537 32.240 31.700 0.006 0.000 0.806 361 E N 2.178 122.380 120.200 0.003 0.000 2.204 361 E HA -0.145 4.212 4.350 0.010 0.000 0.194 361 E C 0.481 177.081 176.600 -0.001 0.000 0.989 361 E CA 0.740 57.140 56.400 0.001 0.000 0.824 361 E CB -0.306 29.395 29.700 0.002 0.000 0.756 361 E HN 0.641 nan 8.360 nan 0.000 0.477 364 L N 0.000 121.218 121.223 -0.009 0.000 2.949 364 L HA 0.000 4.346 4.340 0.010 0.000 0.249 364 L CA 0.000 54.834 54.840 -0.011 0.000 0.813 364 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 364 L HN 0.000 nan 8.230 nan 0.000 0.502