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Figure 1b: Mass spectra of p27-C-κ14, p27-C-κ31 and p27-C-κ56 sprayed from 200 mM ammonium acetate. The κ14 and κ31 permutants display wider charge state distribution ranging from [M+6H]⁶⁺ to [M+18H]¹⁸⁺ whilst the κ56 in range of [M+6H]⁶⁺ to [M+13H]¹³⁺.

Figure 1c: Collision Cross Section (CCS) distributions of the each charge state of the p27-C permutants sprayed from 200 mM ammonium acetate solution.

Figure 2: Global collision cross section distributions of all three permutants sprayed from 10 mM, 100 mM or 200 mM ammonium acetate.

Figure 3: Comparison of the CCS ranges observed from experimental, computational and predicted datasets.

Figure S1: Mass spectra of p27-C permutants sprayed from 10 and 100 mM ammonium acetate solutions; p27-C-κ14 (a-b), p27-C-κ31 (c-d), p27-C-κ56 (e-f).

Figure S2: CCS distributions of each charge state of the p27-C constructs, when sprayed from 10 and 100 mM ammonium acetate; p27-C-κ14 (a, d), p27-C-κ31 (b, e), p27-C-κ56 (c, f).

Figure S3: The width of the CCS distribution obtained from MD simulations of multiple protomers of the computationally explored charge states of p27-C permutants; a) p27-C-κ14; b) p27-C-κ31; c) p27-C-κ56.

Figure S4: Collision cross section values of p27-C-κ14 protomers starting from compact and extended conformation, covering charge states [M+5H]5+ to [M+15H]15+. The overlay data represents different protomer forms of the same charge state.

Figure S5: Collision cross section values of p27-C-κ31 protomers starting from compact and extended conformation, covering charge states [M+5H]⁵⁺ to [M+15H]¹⁵⁺. The overlay data represents different protomer forms of the same charge state.

Figure S6: Collision cross section values of p27-C-κ14 protomers starting from compact and extended conformation, covering charge states [M+5H]⁵⁺ to [M+15H]¹⁵⁺. The overlay data represents different protomer forms of the same charge state.

Figure S7: Evolution of a) root mean square deviation (RMSD); b) Backbone radius of gyration (Rg); c) solvent accessible surface area (SASA) and d) collision cross sections of p27-C-κ14 permutant during the desolvation molecular dynamics.

Figure S8: Evolution of a) root mean square deviation (RMSD); b) Backbone radius of gyration (Rg); c) solvent accessible surface area (SASA) and d) collision cross sections of p27-C-κ31 permutant during the desolvation molecular dynamics.

Figure S9: Evolution of a) root mean square deviation (RMSD); b) Backbone radius of gyration (Rg); c) solvent accessible surface area (SASA) and d) collision cross sections of p27-C-κ56 permutant during the desolvation molecular dynamics.