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 3oe0_1_I DATA FIRST_RESID 1 DATA SEQUENCE RRXcYQKXPY RXcRG 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 1 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.318 176.300 0.029 0.000 0.893 1 R CA 0.000 56.114 56.100 0.023 0.000 0.921 1 R CB 0.000 30.315 30.300 0.025 0.000 0.687 5 Y N -0.972 119.340 120.300 0.020 0.000 2.814 5 Y HA 0.712 5.262 4.550 -0.000 0.000 0.348 5 Y C -1.214 174.707 175.900 0.034 0.000 1.245 5 Y CA -0.863 57.250 58.100 0.022 0.000 1.086 5 Y CB 0.590 39.061 38.460 0.019 0.000 1.373 5 Y HN 0.582 nan 8.280 nan 0.000 0.451 6 Q N 2.364 122.237 119.800 0.122 0.000 2.340 6 Q HA 0.527 4.867 4.340 -0.000 0.000 0.259 6 Q C -1.109 174.952 176.000 0.101 0.000 0.964 6 Q CA -0.403 55.423 55.803 0.039 0.000 0.900 6 Q CB 1.438 30.212 28.738 0.059 0.000 1.228 6 Q HN 0.637 nan 8.270 nan 0.000 0.449 10 Y N 1.432 121.704 120.300 -0.048 0.000 2.320 10 Y HA 0.556 5.106 4.550 -0.000 0.000 0.324 10 Y C 1.627 177.458 175.900 -0.116 0.000 1.190 10 Y CA -0.274 57.780 58.100 -0.077 0.000 1.215 10 Y CB 1.172 39.581 38.460 -0.086 0.000 1.221 10 Y HN -0.246 nan 8.280 nan 0.000 0.486 14 R N 0.899 121.519 120.500 0.200 0.000 2.307 14 R HA 0.311 4.651 4.340 -0.000 0.000 0.199 14 R C 1.170 177.513 176.300 0.072 0.000 1.000 14 R CA 1.333 57.517 56.100 0.141 0.000 1.023 14 R CB -0.582 29.779 30.300 0.101 0.000 0.908 14 R HN 1.449 nan 8.270 nan 0.000 0.473 15 G N 0.000 108.835 108.800 0.059 0.000 0.000 15 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 15 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 15 G CA 0.000 45.121 45.100 0.036 0.000 0.000 15 G HN 0.000 nan 8.290 nan 0.000 0.000