Table 1.
1H NMR Resonance Assignments for Human WMSS Samples at an Operating Frequency of 600 MHz. * Broad resonance located at δ = 8.05 ppm, which along with those at ö = 6.85 and 7.55 ppm [1] (also visible in Figure 1b), presumably arise from salivary protein tyrosine, phenylalanine, tryptophan and/or histidine residues. ** This aldehydic proton (-CHO function) signal may be a singlet or a triplet; if a triplet, as in saturated aldehydes (n-alkanals), without expansion it appears as a singlet in view of a very low J coupling constant value (1.4 Hz) [3]. Abbreviations: APP, acute-phase protein; s, d, t, q and m, singlet, doublet, triplet, quartet and multiplet resonance multiplicities, respectively.
| Assignment Number/Code | Chemical Shift (δ/ppm) | Multiplicity | Assignment |
|---|---|---|---|
| 1 | 0.92 | t | n-Butyrate-CH3 |
| 2 | 0.94 | broad | Protein BCAA side-chain-CH3 |
| 3 | 0.96 | t | Leucine-CH3 |
| 4 | 0.97 | d | Valine-CH3 |
| 5 | 1.02 | d | Valine-CH3 |
| 6 | 1.06 | t | Propioniate-CH3 |
| 7 | 1.20 | t | Ethanol-CH3 |
| 8 | 1.13 | d | iso-Butyrate-CH3 |
| 9 | 1.33 | d | Lactate-CH3 |
| 10 | 1.48 | d | Alanine-CH3 |
| 11 | 1.57 | tq | n-Butyrate-β-CH2 |
| 12 | 1.65 | m | 5-Aminovalerate-CH2′s |
| 13 | 1.80, 2.028 | 2 x s | Acetate-CH3 13C satellites |
| 14 | 1.87 | s | Thymine-CH3 |
| 15 | 1.92 | s | Acetate-CH3 |
| 16 | 1.95–2.10 | broad/sharp s | Broad: Glycoprotein -NHCOCH3/Sharp: Free Aminosugar- and N-Acetyl-amino acid-NHCOCH3 |
| GlycA | 2.040 | s | GlycA APP N-Acetylglucosamine residues |
| Nan-CH3 | 2.06 | s | Free N-Acetylneuraminate |
| Met | 2.13 | s | Methionine-S(CH3)3 |
| 17 | 2.17 | q | Propioniate-CH2/n-Butyrate-α-CH2 |
| 18 | 2.23 | t | 5-Aminovalerate-CH2-CO2− |
| Glu | 2.36 | m | Glutamate--β-CH2 |
| 19 | 2.38 | s | Pyruvate-CH3 |
| 20 | 2.405 | s | Succinate-CH2′s |
| 21 | 2.39 | m | Isobutyrate-CH |
| 22 | 2.59 | s | Methylamine H2NCH3 |
| 23 | 2.75 | s/m | DimethylamineH2N(CH3) /Methionine-CH2 |
| 24 | 2.95 | s | Trimethylamine N(CH3)3 |
| 25 | 3.04 | t | 5-Aminovalerate-5-CH2/Lysine-ε-CH2 |
| DS | 3.145 | s | Dimethylsulphone-OS(CH3)2 |
| 26 | 3.21 | s | Choline-N(CH3)3+ |
| 27 | 3.24 | s | Betaine-N(CH3)3 |
| 28 | 3.25 | t | Taurine-CH2NH3+ |
| 29 | 3.38 | s | Methanol-CH3 |
| 30 | 3.43 | t | Taurine-CH2SO3− |
| 31 | 3.46 | d | cis-Aconitate-CH2 |
| 32 | 3.54 | dd | Glycerol-CH2OH |
| 33 | 3.56 | s | Glycine-CH2 |
| 34 | 3.66 | q/m | Ethanol-CH2/Glutamate-α-CH |
| 35 | 3.72 | m | Leucine-α-CH |
| Glyc | 3.92 | s | Glycolate-CH2 |
| Cr | 3.95 | s | Creatine-N(CH3) |
| Nan | 4.02 | m | N-Acetylneuraminate-C4H |
| 36 | 4.13 | q | Lactate-CH |
| 37 | 6.88 | d | Tyrosine-Aromatic ring protons |
| 2-HPA | 6.93 | m | 2-Hydroxyphenylacetate-Aromatic ring proton |
| 38 | 7.06 | s | Histidine-Imidazole ring protons |
| 39 | 7.20 | d | Tyrosine-Aromatic ring protons |
| 40 | 7.32 | m | Phenylalanine-Aromatic ring proton |
| 41 | 7.36 | m | Phenylalanine-Aromatic ring proton |
| 42 | 7.42 | m | Phenylalanine-Aromatic ring proton |
| 43 | 7.65 | s | Guanine-CH= |
| 44 | 7.78 | s | Histidine-Imidazole ring protons |
| 45 | 8.05 | broad | * Protein aromatic amino acid residue(s) |
| 46 | 8.45 | s | Formate-CH |
| 47 | 9.57 | ** s(t) | Unassigned saturated aldehyde-CHO function |