NAD (C21 H27 N7 O14 P2)
bmst000112 Theoretical Data
Entry STAR file: bmst000112.str
Generated Data for: NAD
BMRB Entry DOI: doi:10.13018/BMST000112
PDB file: bmst000112
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Natural Isotopic formula weight: 663.4251020000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 129.501 |
| 2 | C2 | 150.465 |
| 3 | C3 | 142.296 |
| 4 | C4 | 142.333 |
| 5 | C5 | 156.889 |
| 6 | C6 | 136.892 |
| 7 | C7 | 71.065 |
| 8 | C8 | 67.385 |
| 9 | C9 | 135.954 |
| 10 | C10 | 118.540 |
| 11 | C11 | 155.013 |
| 12 | C12 | 148.881 |
| 13 | C13 | 79.346 |
| 14 | C14 | 86.927 |
| 15 | C15 | 74.284 |
| 16 | C16 | 68.555 |
| 17 | C17 | 76.187 |
| 18 | C18 | 73.563 |
| 19 | C19 | 89.507 |
| 20 | C20 | 97.229 |
| 21 | C21 | 161.053 |
| 22 | N22 | 84.496 |
| 23 | N23 | 107.211 |
| 24 | N24 | 263.107 |
| 25 | N25 | 251.026 |
| 26 | N26 | 270.852 |
| 27 | N27 | 177.786 |
| 28 | N28 | 215.207 |
| 29 | P43 | -5.132 |
| 30 | P44 | -6.649 |
| 31 | H45 | 9.537 |
| 32 | H46 | 10.170 |
| 33 | H47 | 10.595 |
| 34 | H48 | 10.690 |
| 35 | H49 | 10.352 |
| 36 | H50 | 8.163 |
| 37 | H51 | 5.927 |
| 38 | H52 | 5.539 |
| 39 | H53 | 5.685 |
| 40 | H54 | 5.662 |
| 41 | H55 | 5.669 |
| 42 | H56 | 5.218 |
| 43 | H57 | 4.593 |
| 44 | H58 | 4.986 |
| 45 | H59 | 4.718 |
| 46 | H60 | 4.859 |
| 47 | H61 | 7.720 |
| 48 | H62 | 6.079 |
| 49 | H63 | 5.471 |
| 50 | H64 | 5.847 |
| 51 | H65 | 5.875 |
| 52 | H66 | 7.399 |
| 53 | H67 | 1.187 |
| 54 | H68 | 0.952 |
| 55 | H69 | 3.215 |
| 56 | H70 | 4.058 |
| 57 | H71 | 4.944 |
| 58 | H72 | 4.947 |
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