Glycogen (C24 H42 O21)
bmst000314 Theoretical Data
Entry STAR file: bmst000314.str
Generated Data for: Glycogen
BMRB Entry DOI: doi:10.13018/BMST000314
PDB file: bmst000314
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Natural Isotopic formula weight: 666.5776800000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 84.602 |
| 2 | C2 | 70.920 |
| 3 | C4 | 71.898 |
| 4 | C6 | 76.750 |
| 5 | C7 | 100.444 |
| 6 | C8 | 71.129 |
| 7 | C10 | 98.033 |
| 8 | C13 | 76.594 |
| 9 | C16 | 104.666 |
| 10 | C17 | 81.651 |
| 11 | C18 | 76.660 |
| 12 | C20 | 68.988 |
| 13 | C22 | 75.446 |
| 14 | C23 | 68.055 |
| 15 | C24 | 61.936 |
| 16 | C26 | 72.449 |
| 17 | C27 | 76.728 |
| 18 | C28 | 74.163 |
| 19 | C29 | 71.919 |
| 20 | C34 | 59.616 |
| 21 | C35 | 74.882 |
| 22 | C37 | 72.014 |
| 23 | C38 | 66.498 |
| 24 | C40 | 96.203 |
| 25 | H46 | 4.540 |
| 26 | H47 | 6.113 |
| 27 | H48 | 5.324 |
| 28 | H49 | 4.802 |
| 29 | H50 | 5.092 |
| 30 | H51 | 5.559 |
| 31 | H52 | 4.033 |
| 32 | H53 | 2.234 |
| 33 | H54 | 6.844 |
| 34 | H55 | 5.297 |
| 35 | H56 | 1.114 |
| 36 | H57 | 5.696 |
| 37 | H58 | 5.029 |
| 38 | H59 | 4.791 |
| 39 | H60 | 1.423 |
| 40 | H61 | 5.353 |
| 41 | H62 | 3.896 |
| 42 | H63 | 4.034 |
| 43 | H64 | 4.734 |
| 44 | H65 | 4.373 |
| 45 | H66 | 2.335 |
| 46 | H67 | 4.608 |
| 47 | H68 | 4.776 |
| 48 | H69 | 5.673 |
| 49 | H70 | 4.999 |
| 50 | H71 | 1.842 |
| 51 | H72 | 1.023 |
| 52 | H73 | 4.537 |
| 53 | H74 | 4.679 |
| 54 | H75 | 5.611 |
| 55 | H76 | 3.835 |
| 56 | H77 | 0.189 |
| 57 | H78 | 3.444 |
| 58 | H79 | 4.756 |
| 59 | H80 | 5.506 |
| 60 | H81 | 1.186 |
| 61 | H82 | 6.088 |
| 62 | H83 | 4.423 |
| 63 | H84 | 1.177 |
| 64 | H85 | 4.293 |
| 65 | H86 | 0.364 |
| 66 | H87 | 1.203 |
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