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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.