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 2e4h_1_B DATA FIRST_RESID 444 DATA SEQUENCE GEEEGEEY 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 444 G HA2 0.000 nan 3.960 nan 0.000 0.244 444 G HA3 0.000 3.957 3.960 -0.006 0.000 0.244 444 G C 0.000 174.898 174.900 -0.004 0.000 0.946 444 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 445 E N 0.331 120.528 120.200 -0.005 0.000 2.336 445 E HA -0.034 4.314 4.350 -0.002 0.000 0.214 445 E C -0.925 175.673 176.600 -0.004 0.000 1.144 445 E CA -0.160 56.238 56.400 -0.003 0.000 1.294 445 E CB 0.396 30.094 29.700 -0.003 0.000 1.263 445 E HN 0.352 8.708 8.360 -0.006 0.000 0.439 446 E N -0.832 119.365 120.200 -0.005 0.000 7.817 446 E HA -0.252 4.094 4.350 -0.006 0.000 0.465 446 E C -1.170 175.424 176.600 -0.010 0.000 0.577 446 E CA 1.177 57.574 56.400 -0.006 0.000 1.011 446 E CB 0.238 29.936 29.700 -0.002 0.000 0.978 446 E HN -0.022 8.238 8.360 -0.005 0.097 0.274 447 E N 1.213 121.404 120.200 -0.015 0.000 2.429 447 E HA 0.138 4.473 4.350 -0.025 0.000 0.276 447 E C -0.147 176.432 176.600 -0.036 0.000 0.953 447 E CA -0.972 55.413 56.400 -0.026 0.000 0.787 447 E CB 1.931 31.614 29.700 -0.029 0.000 1.307 447 E HN -0.052 8.300 8.360 -0.013 0.000 0.458 448 G N 0.433 109.196 108.800 -0.061 0.000 2.131 448 G HA2 -0.320 3.551 3.960 -0.147 0.000 0.223 448 G HA3 -0.320 3.596 3.960 -0.073 0.000 0.223 448 G C -0.391 174.461 174.900 -0.081 0.000 0.990 448 G CA 0.615 45.658 45.100 -0.095 0.000 0.671 448 G HN 0.435 8.814 8.290 -0.065 -0.128 0.521 449 E N -1.350 118.824 120.200 -0.043 0.000 2.496 449 E HA 0.085 4.468 4.350 0.054 0.000 0.202 449 E C -0.794 175.826 176.600 0.034 0.000 1.021 449 E CA -0.435 55.975 56.400 0.016 0.000 1.015 449 E CB 0.238 29.952 29.700 0.024 0.000 1.102 449 E HN 0.233 8.533 8.360 -0.044 0.034 0.452 450 E N -0.146 120.023 120.200 -0.052 0.000 2.367 450 E HA 0.204 4.620 4.350 0.110 0.000 0.273 450 E C -1.627 174.882 176.600 -0.151 0.000 0.903 450 E CA -0.522 55.874 56.400 -0.006 0.000 0.764 450 E CB 0.960 30.647 29.700 -0.021 0.000 1.252 450 E HN -0.367 7.817 8.360 -0.157 0.083 0.446 451 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 451 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 451 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 451 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 451 Y HN 0.000 8.406 8.280 0.211 0.000 0.758