Table 2. Comparison between the observed (Raman) frequencies ωexpt of hen egg-white lysozyme (53) and the calculated normal mode frequencies ωtheor for hen lysozyme (PDB code 1LSE).
| Raman | Calculation | ||
|---|---|---|---|
| ωexpt (cm−1) | ωtheor (cm−1) | Assignment (PED%) | Residue |
| 759 | 760.5 | CB-CG-CD2 (3); CB-CG-CD1 (3); CG-CD2-CE3 (3); | TRP111, TRP108, TRP123, TRP62 |
| 838 | 831.9 | CA-C-O (5); O-C-N (5); C-N-CA (4); | TYR20, TYR23, ARG21, CYS127, ARG45 |
| 857 | 858.8 | CA-CB-CG (3); C-CA-CB(2.); CG-CD1-NE1 (2) | TRP 62, TRP28, TRP63, HIS15, NET105 |
| 878 | 874.8 | CA-CB-CG (2); C-N-CA (2); C-CA-CB (2) | TRP 63, MET105 |
| 901 | 902.5 | CG-CD1 (14); CG-CD2 (8); CB-CG (4) | LEU 83, LEU129, LEU17, LEU56, LEU25, LEU8, ILE98 |
| 933 | 932.2 | CB-CG2 (12); CB-CG1 (7); CA-CB (2) | VAL 99, VAL2, ARG21, ARG73, ARG68, TYR23, LEU25, LEU8 |
| 1004 | 1003.5 | CG1-CD1 (7); CB-CG (3); CA –CB (2) | ILE 78, ILE98, ILE88,.ILE124, ARG 73, ARG5, CYS 76 |
| 1012 | 1013.2 | CA-CB (7); NE1-CE2(2); | TRP 62, TRP63, TRP123, LEU183, TYR20, ARG14, ALA31 |
| 1033 | 1033.9 | CG-CD (10); CA-CB (9); | ARG 61, ARG114,ARG14, PRO70, TRP 62, ALA110 |
| 1077 | 1078.2 | CG-CD2 (21); CG-CD1 (11) | LEU 8, LEU17, LEU84, LEU75, ARG68 |
| 1106 | 1104.6 | N-CA(12); CB-CG(5); CA-CB (3) | GLY 26, LEU 25, GLY4 |
| 1130 | 1130.4 | CA-CB (5); CB-OG(5); N-CA(5) | TYR 53, SER 50, GLY54, SER100, SER86, ALA107, ARG68, ASN103 |
| 1197 | 1197.4 | CA-CB (15); CB-CG (5); N-CA (2) | GLU 35, SER36, LYS13, LEU8, ASN27, ASN113, PHE3, GLN121 |
| 1211 | 1211.8 | CA-CB (23); N-CA (3) | ILE 78, PRO 79, ARG5, ARG112, LYS97, LEU83, LEU17, VAL120 |
| 1237 | 1237.1 | N-CA (15); CA-CB(5) | TYR 23,SER 24,GLY26,ARG128, GLY117, GLY71 |
| 1249 | 1249.4 | N-CA (12); CA-CB (6); | GLY126, GLY22, GLY104, ILE124, ALA10 |
| 1273 | 1274.7 | N-CA (14); CA-CB (4) | ASP 18, LEU 17, PHE34, SER86, ALA95, TYR23, ALA122 |
| 1336 | 1336.4 | CD1-CE1(11); CD2-CE2 (10); CE1-CZ (5) | PHE 34, PHE3, PHE38 |
| 1362 | 1358.0 | CD1-NE1(14); CE2-CZ2 (6); CE3-CZ3 (4) | TRP 28, TRP123, TRP108, TRP111, TRP63 |
| 1448 | 1442.6 | CE1-NE2 (17); CG-ND1 (5); ND1-CE1 (4) | HIS 15 |
| 1460 | 1461.4 | CB-CG (11); CD2-CE2 (7); CD1-CE1 (7) | PHE 38, PHE3 |
| 1555 | 1561.2 | CA-C (14); C-N(5) | TRP63, CYS64, TRP 62, ALA11, ARG128, HIS15, GLY67 |
| 1581 | 1581.3 | CZ3-CH2(10); CE3-CZ3(8); CZ2-CH2 (4) | TRP123, TRP111, TRP63, TRP62, TRP128 |
| 1621 | 1624.6 | NE-CZ (20); CZ-NH2(10) | ARG 21, ARG125, ARG5, ARG21 |
| 1659 | 1661.8 | C-O (18); C-N (13); | ASN65, ASP66, TYR53, ALA10, TRP111, ILE98, CYS80 |
The assignments of the modes are from the analysis of PED. Only those modes that appear in the Raman spectrum are given. The frequencies and PED of the corresponding modes in other residues are relatively close to those given in this Table. These corresponding modes are indicated by in the residue column.