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. 2016 Feb 2;6:20534. doi: 10.1038/srep20534

Figure 6. Observed and predicted O2-induced 1H longitudinal relaxation enhancements for methyl protons.

Figure 6

Difference of longitudinal relaxation rates, ΔR1, for methyl protons between 3.8 mM (O2 3 bar) and 0 mM (N2 3 bar) O2 concentrations. R1 values at each condition are listed in Supplementary Table S1. Severe line-broadening prohibited quantitative evaluation of ΔR1 for L84δ2, A99β, L118 δ2, and L121 δ1 (asterisks). The crystal structure of L99A at 8 atm of xenon pressure possesses three xenon molecules in cavity 4. We added two xenon molecules in cavity 3 and energy minimized. ΔR1 were estimated from 1/r6 weighted distance dependence from each xenon site, using equation (2). Identifiers 1–54 have the following assignments: 1:V71γ2, 2:A73β, 3:A74β, 4:V75γ1, 5:V75γ2, 6:I78γ2, 7:I78δ1, 8:L79δ2, 9:A82β, 10:L84δ1, 11:L84δ2, 12:V87γ1, 13:V87γ2, 14:L91δ2, 15:A93β, 16:V94γ1, 17:V94γ2, 18:A97β, 19:A98β, 20:A99β, 21: I100γ2, 22:I100δ1, 23:M102ε, 24:V103γ1, 25:V103γ2, 26:M106ε, 27:T109γ2, 28:V111γ1, 29:V111γ2, 30:A112β, 31:T115γ2, 32:L118δ1, 33:L118δ2, 34:M120ε, 35:L121δ1, 36:L121δ2, 37:A129β, 38:A130β, 39:V131γ1, 40:V131γ2, 41:L133δ1, 42:L133δ2, 43:A134β, 44:T142γ2, 45:A146β, 46:V149γ1, 47:V149γ2, 48:I150γ2, 49:I150δ1, 50:T151γ2, 51:T152γ2, 52:T155γ2, 53:T157γ2, and 54:A160β.