BMRB: 31089

Backbone Dialkylation in Peptide Hairpins: Natural Backbone Prototype

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, 1825.951 Da Detail

GEWAYNPATG KFAWTEX

Formula weight

1825.951 Da

Source organism

Streptococcus sp. 'group G'

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chemcal Shifts

¹H: 106 assignments Detail

Download

• NMR-STAR v3.1 (partial)
• BMRB/XML (partial)
• CSV
• TSV

ID	Entity ID	Seq ID	Comp ID	Atom ID	Atom type	Val	Val err	Ambig. code
1	1	1	GLY	HA2	H	3.670		2
2	1	1	GLY	HA3	H	3.388		2
3	1	2	GLU	H	H	7.816		1
4	1	2	GLU	HA	H	4.448		1
5	1	2	GLU	HB2	H	1.975		2
6	1	2	GLU	HB3	H	1.825		2
7	1	2	GLU	HG2	H	2.004		1
8	1	2	GLU	HG3	H	2.004		1
9	1	3	TRP	H	H	8.750		1
10	1	3	TRP	HA	H	4.848		1
11	1	3	TRP	HB2	H	3.106		2
12	1	3	TRP	HB3	H	2.879		2
13	1	3	TRP	HD1	H	7.290		1
14	1	3	TRP	HE1	H	10.033		1
15	1	3	TRP	HE3	H	6.916		1
16	1	3	TRP	HZ2	H	7.317		1
17	1	3	TRP	HZ3	H	7.072		1
18	1	3	TRP	HH2	H	7.183		1
19	1	4	ALA	H	H	8.869		1
20	1	4	ALA	HA	H	4.760		1
21	1	4	ALA	HB1	H	1.331		1
22	1	4	ALA	HB2	H	1.331		1
23	1	4	ALA	HB3	H	1.331		1
24	1	5	TYR	H	H	8.780		1
25	1	5	TYR	HA	H	3.635		1
26	1	5	TYR	HB2	H	2.481		2
27	1	5	TYR	HB3	H	2.393		2
28	1	5	TYR	HD1	H	6.291		1
29	1	5	TYR	HD2	H	6.291		1
30	1	5	TYR	HE1	H	6.491		1
31	1	5	TYR	HE2	H	6.491		1
32	1	6	ASN	H	H	7.715		1
33	1	6	ASN	HA	H	4.951		1
34	1	6	ASN	HB2	H	3.284		2
35	1	6	ASN	HB3	H	2.483		2
36	1	6	ASN	HD21	H	7.170		2
37	1	6	ASN	HD22	H	7.290		2
38	1	7	PRO	HA	H	3.969		1
39	1	7	PRO	HB2	H	2.414		2
40	1	7	PRO	HB3	H	1.998		2
41	1	7	PRO	HG2	H	2.049		1
42	1	7	PRO	HG3	H	2.049		1
43	1	7	PRO	HD2	H	3.816		1
44	1	7	PRO	HD3	H	3.816		1
45	1	8	ALA	H	H	7.836		1
46	1	8	ALA	HA	H	4.198		1
47	1	8	ALA	HB1	H	1.422		1
48	1	8	ALA	HB2	H	1.422		1
49	1	8	ALA	HB3	H	1.422		1
50	1	9	THR	H	H	7.060		1
51	1	9	THR	HA	H	4.391		1
52	1	9	THR	HB	H	4.229		1
53	1	9	THR	HG21	H	1.059		1
54	1	9	THR	HG22	H	1.059		1
55	1	9	THR	HG23	H	1.059		1
56	1	10	GLY	H	H	8.318		1
57	1	10	GLY	HA2	H	4.026		2
58	1	10	GLY	HA3	H	3.713		2
59	1	11	LYS	H	H	7.342		1
60	1	11	LYS	HA	H	4.701		1
61	1	11	LYS	HB2	H	1.908		2
62	1	11	LYS	HB3	H	1.585		2
63	1	11	LYS	HG2	H	1.346		1
64	1	11	LYS	HG3	H	1.346		1
65	1	11	LYS	HD2	H	1.705		2
66	1	11	LYS	HD3	H	1.639		2
67	1	11	LYS	HE2	H	3.031		1
68	1	11	LYS	HE3	H	3.031		1
69	1	12	PHE	H	H	8.644		1
70	1	12	PHE	HA	H	4.805		1
71	1	12	PHE	HB2	H	2.832		2
72	1	12	PHE	HB3	H	2.369		2
73	1	12	PHE	HD1	H	7.033		1
74	1	12	PHE	HD2	H	7.033		1
75	1	12	PHE	HE1	H	7.340		1
76	1	12	PHE	HE2	H	7.340		1
77	1	12	PHE	HZ	H	7.212		1
78	1	13	ALA	H	H	8.734		1
79	1	13	ALA	HA	H	4.683		1
80	1	13	ALA	HB1	H	1.395		1
81	1	13	ALA	HB2	H	1.395		1
82	1	13	ALA	HB3	H	1.395		1
83	1	14	TRP	H	H	8.668		1
84	1	14	TRP	HA	H	4.614		1
85	1	14	TRP	HB2	H	2.938		2
86	1	14	TRP	HB3	H	2.399		2
87	1	14	TRP	HD1	H	7.011		1
88	1	14	TRP	HE1	H	10.054		1
89	1	14	TRP	HE3	H	6.210		1
90	1	14	TRP	HZ2	H	7.275		1
91	1	14	TRP	HZ3	H	6.772		1
92	1	14	TRP	HH2	H	7.038		1
93	1	15	THR	H	H	8.360		1
94	1	15	THR	HA	H	4.394		1
95	1	15	THR	HB	H	4.033		1
96	1	15	THR	HG21	H	1.087		1
97	1	15	THR	HG22	H	1.087		1
98	1	15	THR	HG23	H	1.087		1
99	1	16	GLU	H	H	8.342		1
100	1	16	GLU	HA	H	4.077		1
101	1	16	GLU	HB2	H	2.071		2
102	1	16	GLU	HB3	H	1.871		2
103	1	16	GLU	HG2	H	2.294		1
104	1	16	GLU	HG3	H	2.294		1
105	1	17	NH2	HN1	H	7.123		2
106	1	17	NH2	HN2	H	7.545		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