NADH (C21 H29 N7 O14 P2)
bmst000113 Theoretical Data
Entry STAR file: bmst000113.str
Generated Data for: NADH
BMRB Entry DOI: doi:10.13018/BMST000113
PDB file: bmst000113
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Natural Isotopic formula weight: 665.4409820000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 153.317 |
| 2 | C2 | 139.203 |
| 3 | C3 | 22.235 |
| 4 | C4 | 105.256 |
| 5 | C5 | 125.211 |
| 6 | C6 | 136.423 |
| 7 | C7 | 73.243 |
| 8 | C8 | 70.680 |
| 9 | C9 | 121.098 |
| 10 | C10 | 153.448 |
| 11 | C11 | 148.306 |
| 12 | C12 | 80.434 |
| 13 | C13 | 79.803 |
| 14 | C14 | 73.806 |
| 15 | C15 | 72.886 |
| 16 | C16 | 73.882 |
| 17 | C17 | 77.515 |
| 18 | C18 | 95.192 |
| 19 | C19 | 101.680 |
| 20 | C20 | 101.083 |
| 21 | C21 | 165.500 |
| 22 | N22 | 83.796 |
| 23 | N23 | 99.914 |
| 24 | N24 | 258.150 |
| 25 | N25 | 250.066 |
| 26 | N26 | 264.653 |
| 27 | N27 | 174.055 |
| 28 | N28 | 125.844 |
| 29 | P43 | -5.294 |
| 30 | P44 | -1.777 |
| 31 | H45 | 9.989 |
| 32 | H46 | 9.589 |
| 33 | H47 | 3.836 |
| 34 | H48 | 3.599 |
| 35 | H49 | 5.902 |
| 36 | H50 | 7.105 |
| 37 | H51 | 8.483 |
| 38 | H52 | 5.761 |
| 39 | H53 | 5.654 |
| 40 | H54 | 5.412 |
| 41 | H55 | 5.860 |
| 42 | H56 | 5.673 |
| 43 | H57 | 5.530 |
| 44 | H58 | 4.476 |
| 45 | H59 | 4.213 |
| 46 | H60 | 6.229 |
| 47 | H61 | 4.483 |
| 48 | H62 | 7.139 |
| 49 | H63 | 5.492 |
| 50 | H64 | 5.197 |
| 51 | H65 | 6.057 |
| 52 | H66 | 4.475 |
| 53 | H67 | 5.117 |
| 54 | H68 | 0.440 |
| 55 | H69 | 3.688 |
| 56 | H70 | 2.815 |
| 57 | H71 | 1.167 |
| 58 | H72 | 4.736 |
| 59 | H73 | 4.045 |
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