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Atom Residue Ref Shift Dev Extent inside inref
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N GLY GLY15 57 102.109 102108.043212 0.066 10 10.0 100 60.0 1000.0 strong=
H GLY 15 57 8.571 8.570088 0.001 10 10.0 100 61.01 1000.0 strong=
CA GLY GLY15 57 45 44.415874 45.433 -0.018 10 10.0 100 73.09 1000.0
strong= HA2 GLY HA2 15 GLY 57 4.042 HA3 GLY 57 3.436 C GLY 57 173.621 173.662 -0.041 10.0 89.4 90.0 strong= N LEU 58 120.640 120.649 -0.009 10.0 80.0 80.0 = H LEU 58 7.488 7.492 -0.004 10.0 79.8 80.0 = CA LEU 58 51.943 51.940 0.003 10.0 70.0 70.0 = HA LEU 58 4.995 CB LEU 58 45.602 45.568 0.034 10.0 82.7 80.0 strong= CG LEU 58 26.528 HG LEU 58 1.515 CD1 LEU 58 24.745 C LEU 58 173.619 174.576 -0.957 10.0 40.1 10.0 ! (C 59) 3.705 10.0 39.4 0.0
HA3 GLY 15 4.147 10.0 40.0 0.0
CA PRO 16 62.547 62.554 -0.007 10.0 100.0 100.0 strong=
HA PRO 16 4.211 4.213 -0.002 10.0 99.9 100.0 strong=
CB PRO 16 31.786 31.791 -0.005 10.0 99.9 100.0 strong=
HB2 PRO 16 1.675 1.670 0.005 10.0 79.7 80.0 =
HB3 PRO 16 2.027 2.027 0.000 10.0 100.0 100.0 strong=
CG PRO 16 26.536 26.533 0.003 10.0 100.0 100.0 strong=
HG2 PRO 16 1.727 10.0 99.9 0.0 strong
HG3 PRO 16 1.726 1.727 -0.001 10.0 100.0 100.0 strong=
CD PRO 16 49.122 49.122 0.000 10.0 90.0 90.0 strong=
HD2 PRO 16 3.282 3.287 -0.005 10.0 99.8 100.0 strong=
HD3 PRO 16 3.304 3.290 0.014 10.0 89.9 90.0 strong=
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- Ref: Chemical shift value in the reference chemical shift list (ref.prot). It was not used in the calculation.
- Shift: Consensus chemical shift value from FLYA
- Dev = Ref - Shift
- Extent: Number of runs in which the atom was assigned by FLYA.
- Inside: Percentage of chemical shift values from the (10) independent runs of FLYA that agree (within the tolerance) with the consensus value.
- inref: Percentage of chemical shift values from the (10) independent runs of FLYA that agree (within the tolerance) with the reference value.
- Outcome of the assignment:
- strong: "strong" assignment, i.e. Inside > 80%.
- =: Assignment that agrees with reference, i.e. Dev < tolerance.
- !: Assignment that does not agree with the reference, i.e. Dev > tolerance.
- (atom name): Correct assignment, if within the same residue (no residue number given), or the neighboring residues.
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This PDF file provides a graphical representation of the 'flya.tab' file. Each assignment for an atom is represented by a colored rectangle.
- Green: Assignment by FLYA agrees with the manually determined reference assignment (within tolerance)
- Red: Assignment by FLYA does not agree with the manually determined reference assignment
- Blue: Assigned by FLYA but no reference available
- Black: With reference assignment but not assigned by FLYA.
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