BMRB: 31091

Backbone Dialkylation in Peptide Hairpins: (R)-Ethylpropylglycine variant

Authors

Heath, S.L., Horne, W.S., Lengyel, G.A.

Assembly

Immunoglobulin G-binding protein G

Entity

1. Immunoglobulin G-binding protein G (polymer), 17 monomers, 1736.858 Da Detail

GEWAYNPATG KFXWTEX

Formula weight

1736.858 Da

Source organism

Streptococcus sp. 'group G'

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chemcal Shifts

¹H: 109 assignments Detail

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ID	Entity ID	Seq ID	Comp ID	Atom ID	Atom type	Val	Val err	Ambig. code
1	1	1	GLY	HA2	H	3.768		2
2	1	1	GLY	HA3	H	3.650		2
3	1	2	GLU	HA	H	4.415		1
4	1	2	GLU	HB2	H	1.988		2
5	1	2	GLU	HB3	H	1.849		2
6	1	2	GLU	HG2	H	2.163		1
7	1	2	GLU	HG3	H	2.163		1
8	1	3	TRP	H	H	8.378		1
9	1	3	TRP	HA	H	4.638		1
10	1	3	TRP	HB2	H	3.211		2
11	1	3	TRP	HB3	H	3.092		2
12	1	3	TRP	HD1	H	7.057		1
13	1	3	TRP	HE1	H	9.838		1
14	1	3	TRP	HE3	H	7.279		1
15	1	3	TRP	HZ2	H	7.307		1
16	1	3	TRP	HZ3	H	7.005		1
17	1	3	TRP	HH2	H	7.123		1
18	1	4	ALA	H	H	8.291		1
19	1	4	ALA	HA	H	4.370		1
20	1	4	ALA	HB1	H	1.231		1
21	1	4	ALA	HB2	H	1.231		1
22	1	4	ALA	HB3	H	1.231		1
23	1	5	TYR	H	H	8.022		1
24	1	5	TYR	HA	H	4.197		1
25	1	5	TYR	HB2	H	2.698		2
26	1	5	TYR	HB3	H	2.665		2
27	1	5	TYR	HD1	H	6.664		1
28	1	5	TYR	HD2	H	6.664		1
29	1	5	TYR	HE1	H	6.623		1
30	1	5	TYR	HE2	H	6.623		1
31	1	6	ASN	H	H	8.027		1
32	1	6	ASN	HA	H	4.852		1
33	1	6	ASN	HB2	H	3.017		2
34	1	6	ASN	HB3	H	2.453		2
35	1	6	ASN	HD21	H	7.037		2
36	1	6	ASN	HD22	H	7.412		2
37	1	7	PRO	HA	H	4.127		1
38	1	7	PRO	HB2	H	2.304		2
39	1	7	PRO	HB3	H	1.964		2
40	1	7	PRO	HG2	H	1.970		1
41	1	7	PRO	HG3	H	1.970		1
42	1	7	PRO	HD2	H	3.720		2
43	1	7	PRO	HD3	H	3.638		2
44	1	8	ALA	H	H	7.975		1
45	1	8	ALA	HA	H	4.238		1
46	1	8	ALA	HB1	H	1.395		1
47	1	8	ALA	HB2	H	1.395		1
48	1	8	ALA	HB3	H	1.395		1
49	1	9	THR	H	H	7.415		1
50	1	9	THR	HA	H	4.305		1
51	1	9	THR	HB	H	4.219		1
52	1	9	THR	HG21	H	1.116		1
53	1	9	THR	HG22	H	1.116		1
54	1	9	THR	HG23	H	1.116		1
55	1	10	GLY	H	H	8.237		1
56	1	10	GLY	HA2	H	3.921		2
57	1	10	GLY	HA3	H	3.748		2
58	1	11	LYS	H	H	7.562		1
59	1	11	LYS	HA	H	4.348		1
60	1	11	LYS	HB2	H	1.697		2
61	1	11	LYS	HB3	H	1.517		2
62	1	11	LYS	HG2	H	1.234		2
63	1	11	LYS	HG3	H	1.190		2
64	1	11	LYS	HD2	H	1.536		1
65	1	11	LYS	HD3	H	1.536		1
66	1	11	LYS	HE2	H	2.881		1
67	1	11	LYS	HE3	H	2.881		1
68	1	12	PHE	H	H	8.193		1
69	1	12	PHE	HA	H	4.710		1
70	1	12	PHE	HB2	H	2.560		2
71	1	12	PHE	HB3	H	2.533		2
72	1	12	PHE	HD1	H	7.076		1
73	1	12	PHE	HD2	H	7.076		1
74	1	12	PHE	HE1	H	7.301		1
75	1	12	PHE	HE2	H	7.301		1
76	1	12	PHE	HZ	H	7.225		1
77	1	13	X6E	H1	H	8.069		1
78	1	13	X6E	HB11	H	1.612		2
79	1	13	X6E	HB12	H	1.925		2
80	1	13	X6E	HB21	H	1.809		2
81	1	13	X6E	HB22	H	1.882		2
82	1	13	X6E	HD11	H	0.700		1
83	1	13	X6E	HG11	H	0.514		2
84	1	13	X6E	HG12	H	0.699		2
85	1	13	X6E	HG21	H	0.614		1
86	1	14	TRP	H	H	7.590		1
87	1	14	TRP	HA	H	4.915		1
88	1	14	TRP	HB2	H	3.280		2
89	1	14	TRP	HB3	H	3.179		2
90	1	14	TRP	HD1	H	7.190		1
91	1	14	TRP	HE1	H	10.184		1
92	1	14	TRP	HE3	H	7.488		1
93	1	14	TRP	HZ2	H	7.380		1
94	1	14	TRP	HZ3	H	7.077		1
95	1	14	TRP	HH2	H	7.155		1
96	1	15	THR	H	H	8.199		1
97	1	15	THR	HA	H	4.322		1
98	1	15	THR	HB	H	4.189		1
99	1	15	THR	HG21	H	1.104		1
100	1	15	THR	HG22	H	1.104		1
101	1	15	THR	HG23	H	1.104		1
102	1	16	GLU	H	H	8.166		1
103	1	16	GLU	HA	H	4.223		1
104	1	16	GLU	HB2	H	2.071		2
105	1	16	GLU	HB3	H	1.914		2
106	1	16	GLU	HG2	H	2.252		1
107	1	16	GLU	HG3	H	2.252		1
108	1	17	NH2	HN1	H	7.112		2
109	1	17	NH2	HN2	H	7.526		2

Release date

2023-09-14

Citation

Effects of chirality and side chain length in C(α,α)-dialkylated residues on β-hairpin peptide folded structure and stability
Heath, S.L., Horne, W.S., Lengyel, G.A.
Org. Biomol. Chem. (2023), 21, 6320-6324, PubMed 37503895 , DOI 10.1039/d3ob00963g , Abstract

Entries sharing articles BMRB: 2 entries Detail

Related entities 1. Immunoglobulin G-binding protein G, : 1 : 2 : 1 entities Detail

Experiments performed 3 experiments Detail

Chemical shift validation 3 contents Detail