The Conformation and Assignment of the Proton NMR Spectrum in Water of DX600, a Bioactive Peptide with a Random Coil Conformation

Table 5

rOe distance constraints on the structure of DX600.

Ac	Ac Me/Gly^1 NH, 4.0 Å
Gly^1	Gly^1αH/Asp^2 NH, 4.0 Å
Asp^2	Asp^2αH/Tyr^3 NH, 3.0 Å; Asp^2βH/Tyr^3 2,6H, 7.4 Å; Asp^2αH/Tyr^3 3,5H, 6.4 Å
Tyr^3	Tyr^3αH/Tyr^3 3,5H, 6.4 Å; Tyr^3βH/Tyr^3 3,5H, 7.4 Å; Tyr^3 NH/Ser^4 NH, 4 Å
	Tyr^3αH/Ser^4 NH, 4 Å
Ser^4	Ser^4 NH/His^5 NH 4 Å; Ser^4βH/His^5 NH, 5 Å
His^5	His^5αH/His^5 4H, 4 Å; His^5βH(both)/His^5 4H, 4 Å; His^5βH/Cys^6βH, 5 Å
Cys^6	Cys^6 NH/Ser^7 NH, 4 Å; Cys^6αH/Ser^7βH, 5 Å
Pro^8	Pro^8αH/Leu^9 NH, 3 Å
Leu^9	Leu^9δH(both)/Tyr^11 3,5H, 7.4 Å
Arg^10	Arg^10αH/Tyr^11 NH, 3 Å; Arg^10βH/ Tyr^11 2,6H, 7.4 Å
Tyr^11	Tyr^11αH/Tyr^12 NH, 3 Å; Tyr^11βH(both)/Tyr^12 2,6H, 6.4 Å
Tyr^12	Tyr^12βH(both)/Tyr^12 2,6H 5.4 Å
Trp^14	Trp^14αH/Trp^14 4H 4 Å; Trp^14βH/Trp^14 4H, 5 Å; Trp^14βH/Trp^15 2H, 5 Å
Trp^15	Trp^15αH/Trp^15 4H, 4 Å; Trp^15βH/Trp^15 4H 4 Å; Trp^15αH/Lys^16 NH, 3 Å
Lys^16	Lys^16αH/Cys^17 NH, 3 Å
Cys^17	Cys^17αH/Thr^18 NH, 4 Å
Thr^18	Thr^18 NH/Tyr^19 NH, 4 Å
Tyr^19	Tyr^19βH/Tyr^19 2,6H, 7.4 Å; Tyr^19 2,6H/Pro^20αH 6.4 Å
	Tyr^19αH/Asp^21 NH, 6.4 Å; Tyr^19 2,6H/Asp^21 NH 6.4 Å
Asp^21	Asp^21αH/Pro^22αH, 4 Å; Asp^21αH/Pro^22βH, 4 Å
Pro^22	Pro^22αH/Glu^23βH, 5 Å; Pro^22βH/Glu^23βH, 6 Å
Glu^23	Glu^23αH/Gly^24 NH, 3 Å
Gly^24	Gly^24αH/Gly^25 NH, 4 Å

If the constraint is in bold, a pseudoatom correction [13] is applied.