358
PART 2
QUANTUM MECHANICS AND SPECTROSCOPY
Table 16.2
1
H Chemical shifts of the amino acid residues (see Figure 1.8) in the
random-coil conformation*.
Chemical shift (ppm)
Residue
NH
C
α α H
C
β β H
Others
Gly
8.39
3.97
Ala
8.25
4.35
1.39
Val
8.44
4.18
2.13
C
γ H 3 0.97, 0.94
Ile
8.19
4.23
1.90
C
γ H 2 1.48, 1.19
C
γ H 3 0.95
C
δ H 3 0.89
Leu
8.42
4.38
1.65, 1.65
C
γ H 1.64
C
δ H 3 0.94, 0.90
Pro (trans)
4.44
2.28, 2.02
C
γ H 2 2.03, 2.03
C
δ H 2 3.68, 3.65
Ser
8.38
4.50
3.88, 3.88
Thr
8.24
4.35
4.22
C
γ H 3 1.23
Cys
8.31
4.69
3.28, 2.96
Asp
8.41
4.76
2.84, 2.75
Glu
8.37
4.29
2.09, 1.97
C
γ H 2 2.31, 2.28
Asn
8.75
4.75
2.83, 2.75
N
γ H 2 7.59, 6.91
Gln
8.41
4.37
2.13, 2.01
C
γ H 2 2.38, 2.38
N
δ H 2 6.87, 7.59
Met
8.42
4.52
2.15, 2.01
C
γ H 2 2.64, 2.64
C
ε H 3 2.13
Lys
8.41
4.36
1.85, 1.76
C
γ H 2 1.45, 1.45
C
δ H 2 1.70, 1.70
C
ε H 2 3.02, 3.02
N
ε H 3
+ 7.52
Arg
8.27
4.38
1.89, 1.79
C
γ H 2 1.70, 1.70
C
δ H 2 3.32,3.32
NH, NH 2
+ 7.17, 6.62
His
8.41
4.63
3.26, 3.20
C
δ2 H 7.14
C
ε1 H 8.12
Phe
8.23
4.66
3.22, 2.99
C
δ H 7.30
C
ε H 7.39
C
ζ H 7.34
Tyr
8.18
4.60
3.13, 2.92
C
δ H 7.15
C
ε H 6.86
Trp
8.09
4.70
3.32, 3.19
C
δ1 H 7.24
C
ε3 H 7.65
C
ζ3 H 7.17
C
η H 7.24
C
ζ2 H 7.50
N
ε1 H 10.22
*Measured at pH 7.0 and 35°C as peptide Xaa in tetrapeptide Gly-Gly-Xaa-Ala.
Modified from Wüthrich (1986).
9781405124362_4_016.qxd 4/29/08 10:45 Page 358
PART 2
QUANTUM MECHANICS AND SPECTROSCOPY
Table 16.2
1
H Chemical shifts of the amino acid residues (see Figure 1.8) in the
random-coil conformation*.
Chemical shift (ppm)
Residue
NH
C
α α H
C
β β H
Others
Gly
8.39
3.97
Ala
8.25
4.35
1.39
Val
8.44
4.18
2.13
C
γ H 3 0.97, 0.94
Ile
8.19
4.23
1.90
C
γ H 2 1.48, 1.19
C
γ H 3 0.95
C
δ H 3 0.89
Leu
8.42
4.38
1.65, 1.65
C
γ H 1.64
C
δ H 3 0.94, 0.90
Pro (trans)
4.44
2.28, 2.02
C
γ H 2 2.03, 2.03
C
δ H 2 3.68, 3.65
Ser
8.38
4.50
3.88, 3.88
Thr
8.24
4.35
4.22
C
γ H 3 1.23
Cys
8.31
4.69
3.28, 2.96
Asp
8.41
4.76
2.84, 2.75
Glu
8.37
4.29
2.09, 1.97
C
γ H 2 2.31, 2.28
Asn
8.75
4.75
2.83, 2.75
N
γ H 2 7.59, 6.91
Gln
8.41
4.37
2.13, 2.01
C
γ H 2 2.38, 2.38
N
δ H 2 6.87, 7.59
Met
8.42
4.52
2.15, 2.01
C
γ H 2 2.64, 2.64
C
ε H 3 2.13
Lys
8.41
4.36
1.85, 1.76
C
γ H 2 1.45, 1.45
C
δ H 2 1.70, 1.70
C
ε H 2 3.02, 3.02
N
ε H 3
+ 7.52
Arg
8.27
4.38
1.89, 1.79
C
γ H 2 1.70, 1.70
C
δ H 2 3.32,3.32
NH, NH 2
+ 7.17, 6.62
His
8.41
4.63
3.26, 3.20
C
δ2 H 7.14
C
ε1 H 8.12
Phe
8.23
4.66
3.22, 2.99
C
δ H 7.30
C
ε H 7.39
C
ζ H 7.34
Tyr
8.18
4.60
3.13, 2.92
C
δ H 7.15
C
ε H 6.86
Trp
8.09
4.70
3.32, 3.19
C
δ1 H 7.24
C
ε3 H 7.65
C
ζ3 H 7.17
C
η H 7.24
C
ζ2 H 7.50
N
ε1 H 10.22
*Measured at pH 7.0 and 35°C as peptide Xaa in tetrapeptide Gly-Gly-Xaa-Ala.
Modified from Wüthrich (1986).
9781405124362_4_016.qxd 4/29/08 10:45 Page 358