NADPH (C21 H30 N7 O17 P3)
bmst000114 Theoretical Data
Entry STAR file: bmst000114.str
Generated Data for: NADPH
BMRB Entry DOI: doi:10.13018/BMST000114
PDB file: bmst000114
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Natural Isotopic formula weight: 745.4208830000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | H1 | 10.170 |
| 2 | H2 | 9.112 |
| 3 | H3 | 5.919 |
| 4 | H4 | 6.954 |
| 5 | H5 | 8.670 |
| 6 | H6 | 3.616 |
| 7 | H7 | 3.869 |
| 8 | H8 | 4.903 |
| 9 | H9 | 4.182 |
| 10 | H10 | 5.714 |
| 11 | H11 | 4.793 |
| 12 | H12 | 5.685 |
| 13 | H13 | 4.783 |
| 14 | H14 | 8.064 |
| 15 | H15 | 5.768 |
| 16 | H16 | 5.336 |
| 17 | H17 | 5.132 |
| 18 | H18 | 5.395 |
| 19 | H19 | 5.572 |
| 20 | H20 | 5.563 |
| 21 | H21 | 8.252 |
| 22 | H22 | 4.440 |
| 23 | H23 | 5.126 |
| 24 | H24 | 4.617 |
| 25 | H25 | 4.325 |
| 26 | H26 | 6.660 |
| 27 | C27 | 155.950 |
| 28 | C28 | 136.920 |
| 29 | C29 | 118.859 |
| 30 | C30 | 149.681 |
| 31 | C31 | 155.126 |
| 32 | C32 | 105.358 |
| 33 | C33 | 126.462 |
| 34 | C34 | 138.597 |
| 35 | C35 | 100.376 |
| 36 | C36 | 166.061 |
| 37 | C37 | 22.191 |
| 38 | C38 | 71.448 |
| 39 | C39 | 73.017 |
| 40 | C40 | 80.635 |
| 41 | C41 | 76.435 |
| 42 | C42 | 85.112 |
| 43 | C43 | 80.599 |
| 44 | C44 | 85.788 |
| 45 | C45 | 102.633 |
| 46 | C46 | 66.682 |
| 47 | C47 | 70.192 |
| 48 | N48 | 243.863 |
| 49 | N49 | 266.281 |
| 50 | N50 | 260.554 |
| 51 | N51 | 165.663 |
| 52 | N52 | 126.645 |
| 53 | N53 | 93.187 |
| 54 | N54 | 99.687 |
| 55 | P72 | 5.339 |
| 56 | P73 | -3.223 |
| 57 | P74 | -1.485 |
| 58 | H75 | 4.484 |
| 59 | H76 | 4.116 |
| 60 | H77 | 6.254 |
| 61 | H78 | 4.078 |
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