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. Author manuscript; available in PMC: 2022 Nov 14.
Published in final edited form as: J Phys Chem B. 2021 Oct 20;125(43):11927–11942. doi: 10.1021/acs.jpcb.1c07547

Table 3:

Phosphate Group to Backbone Hydrogen Bond Propensities

Residue Donor ff99SB FB18 Expt. Trend
S1P Nself 0.0180 ± 0.0009 0.186 ± 0.002 —
Ncap 0.0095 ± 0.0005 0.090 ± 0.003 —
SEP Nself 0.0022 ± 0.0001 0.318 ± 0.004 —
Ncap 0.0003 ± 0.0001 0.338 ± 0.003 —
diff: SEP - S1P Nself −0.0158 ± 0.0009 0.132 ± 0.005 ↑↑
Ncap −0.0092 ± 0.0005 0.248 ± 0.004 ↔
T1P Nself 0.080 ± 0.002 0.028 ± 0.002 —
Ncap 0.252 ± 0.009 0.009 ± 0.002 —
TPO Nself 0.127 ± 0.002 0.59 ± 0.02 —
Ncap 0.146 ± 0.007 0.043 ± 0.005 —
diff: TPO - T1P Nself 0.047 ± 0.003 0.56 ± 0.02 ↑↑↑
Ncap −0.10 ± 0.01 0.034 ± 0.005 ↑

Note: The “Expt. Trend” column represents a qualitative interpretation of chemical shift data given in Lee et al.65