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Table 3 Native Peak Assignment

From: Probing the folding of mini-protein Beta3s by two-dimensional infrared spectroscopy; simulation study

Assigned Peak/Residue
ω 1 -ω3 Nat Ns Cs Ch 612
1636 1664 Ile3 Tyr11 NA NA NA NA NA NA NA NA
1636 1669 Ile3 Asn13 NA NA NA NA NA NA NA NA
1648 1664 Gln4 Tyr11 Gln4 Tyr11 Gln4 Lys9 NA NA NA NA
1648 1666 Gln4 Gln12 Gln4 Gln12 Gln4 Gln12 NA NA NA NA
1647 1664 Asn5 Tyr11 NA NA Gln4 Tyr11 NA NA NA NA
1647 1669 Asn5 Asn13 Gln4 Asn13 NA NA NA NA NA NA
1661 1682 Trp10 Tyr19 Trp10 Gly14 NA NA Lys9 Gln12 NA NA
1661 1695 Trp10 Thr20 Trp10 Thr20 NA NA Lys9 Ile18 NA NA
1659 1630 Lys9 Lys17 Lys9 Lys17 NA NA Ser7 Thr16 NA NA
1669 1630 Asn13 Lys17 Asn13 Lys17 Gly14 Lys17 Thr8 Thr16 NA NA
1674 1682 Gly14 Tyr19 Gly14 Ser15 NA NA Lys9 Gln12 NA NA
1674 1695 Gly14 Thr20 Gly14 Thr20 NA NA Gln12 Lys17 NA NA
1636 1682 Ile3 Tyr19 NA NA NA NA NA NA NA NA
1648 1682 Ile4 Tyr19 NA NA NA NA NA NA NA NA
1648 1695 Ile4 Thr20 Ile4 Thr20 NA NA NA NA NA NA
  1. Specific peak assignment of mode contributions from NMA for the native conformation of Beta3s. Non-native conformation modes noted when applicable. Mode-peak assignment for non-native conformations with slight variations in mode are presented when a peak is found in the same position as in the native conformation. Regular format table text represents modes of N-Terminal Sheet, bold table text background represents modes of C-Terminal Sheet and italic text represents modes of N- and C-terminal interaction across central sheet.