Chemical shifts
CS-GAMDy takes chemical shifts in NMR-STAR 2.1 format.
Only chemical shifts of monomeric proteins are currently accepted.
Elements of NMR-STAR 2.1 format that should be in CS-GAMDy input:
1) Protein primary sequence with surrounding tags:
loop_
_Residue_seq_code
_Residue_label
1 GLY 2 SER 3 PRO 4 ASN 5 SER
6 TYR 7 GLY 8 ASP 9 LEU 10 GLY
11 GLY 12 PRO 13 ILE 14 ILE
stop_
2) Chemical shift assignment with adjacent tags:
_Chem_shift_ambiguity_code
1 2 SER HB2 H 3.88 . 1
2 2 SER HB3 H 3.88 . 1
3 2 SER HA H 4.85 . 1
4 2 SER CA C 56.24 . 1
5 2 SER CB C 63.00 . 1
6 3 PRO HA H 4.43 . 1
7 3 PRO HB3 H 2.28 . 1
stop_
See an example of allowed chemical shift file below.
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Chemical shifts of ubiquitin in NMR-STAR 2.1 format
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Torsion angle restraints
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Problems? Suggestions? Please
contact Wishart group
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