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. Author manuscript; available in PMC: 2015 Aug 21.
Published in final edited form as: Phys Med Biol. 2014 Jul 23;59(16):4493–4504. doi: 10.1088/0031-9155/59/16/4493

Table 1.

Numerically determined pH-dependent exchange rates for labile protons at 5.5 (2-hydrooxypropanamido group), 4.3 (amide group), 1.8 (secondary hydroxyl group) and 0.8 (primary hydroxyl groups) ppm. Data are shown in mean ± standard deviation. The relative labile proton ratio for 5.5, 4.3, 1.8 and 0.8 ppm was fixed to be 1:2:1:4, with labile proton ratio at 5.5 ppm determined to be 1:3449 ± 747.

Ksw (s−1) ksw (5.5 ppm) ksw (4.3 ppm) ksw (1.8 ppm) ksw (0.8 ppm)
pH
5.5 47 ± 12 s−1 7 ± 4 s−1 388 ± 157 s−1 2070 ± 331 s−1
6 87 ± 34 s−1 17 ± 6 s−1 242 ± 188 s−1 1759 ± 519 s−1
6.5 265 ± 65 s−1 67 ± 15 s−1 416 ± 166 s−1 1856 ± 1567 s−1
7 1074 ± 298 s−1 190 ± 25 s−1 1104 ± 337 s−1 1715 ± 483 s−1
7.5 2896 ± 285 s−1 868 ± 260 s−1 9262 ± 6138 s−1 5117 ± 4485 s−1