HEPES (C8 H18 N2 O4 S)

bmst000184 Theoretical Data

Entry STAR file: bmst000184.str
Generated Data for: HEPES
BMRB Entry DOI: doi:10.13018/BMST000184
PDB file: bmst000184

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Natural Isotopic formula weight: 238.3045200000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C238.291
2C661.037
3N749.676
4C848.911
5C949.374
6C1058.525
7C1162.193
8N1267.451
9C1360.261
10C1461.557
11H162.493
12H172.443
13H184.411
14H194.427
15H203.504
16H214.082
17H223.626
18H234.116
19H243.975
20H253.833
21H264.087
22H274.123
23H282.808
24H294.150
25H304.112
26H314.703
27H325.290
28H330.944

Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773