BMRB: 34848

Conformations of macrocyclic peptides sampled by NMR: models for cell-permeability. Chemical shift assignments of Omphalotin A in apolar solvents

Authors

Ruedisser, S.H., Matabaro, E., Sonderegger, L., Guentert, P., Kuenzler, M., Gossert, A.D.

Assembly

CYCLOSPORIN A

Entity

1. CYCLOSPORIN A (polymer, Thiol state: not present), 12 monomers, 1336.745 Da Detail

WXIXXXXXXV XX

Formula weight

1336.745 Da

Source organism

Omphalotus olearius

Exptl. method

solution NMR

Data set

assigned_chemical_shifts, spectral_peak_list

Chemcal Shifts

¹H: 92 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	TRP	H	H	6.349	0.000	1
2	1	1	TRP	HA	H	5.227	0.000	1
3	1	1	TRP	HB2	H	3.320	0.000	2
4	1	1	TRP	HB3	H	3.215	0.000	2
5	1	1	TRP	HD1	H	7.152	0.000	1
6	1	1	TRP	HE3	H	7.639	0.000	1
7	1	1	TRP	HZ2	H	7.365	0.000	1
8	1	1	TRP	HZ3	H	7.157	0.000	1
9	1	1	TRP	HH2	H	7.212	0.000	1
10	1	2	MVA	HA	H	4.186	0.000	1
11	1	2	MVA	HB	H	2.178	0.000	1
12	1	2	MVA	HG11	H	0.871	0.000	2
13	1	2	MVA	HG12	H	0.871	0.000	2
14	1	2	MVA	HG13	H	0.871	0.000	2
15	1	2	MVA	HG21	H	0.486	0.000	2
16	1	2	MVA	HG22	H	0.486	0.000	2
17	1	2	MVA	HG23	H	0.486	0.000	2
18	1	2	MVA	HN1	H	2.845	0.000	1
19	1	2	MVA	HN2	H	2.845	0.000	1
20	1	2	MVA	HN3	H	2.845	0.000	1
21	1	3	ILE	H	H	7.310	0.000	1
22	1	3	ILE	HA	H	4.796	0.000	1
23	1	3	ILE	HB	H	1.807	0.000	1
24	1	3	ILE	HG12	H	1.001	0.000	2
25	1	3	ILE	HG13	H	1.001	0.000	2
26	1	3	ILE	HG21	H	0.928	0.000	1
27	1	3	ILE	HG22	H	0.928	0.000	1
28	1	3	ILE	HG23	H	0.928	0.000	1
29	1	4	MVA	HA	H	5.088	0.000	1
30	1	4	MVA	HB	H	2.334	0.000	1
31	1	4	MVA	HG11	H	0.943	0.000	2
32	1	4	MVA	HG12	H	0.943	0.000	2
33	1	4	MVA	HG13	H	0.943	0.000	2
34	1	4	MVA	HG21	H	0.752	0.000	2
35	1	4	MVA	HG22	H	0.752	0.000	2
36	1	4	MVA	HG23	H	0.752	0.000	2
37	1	4	MVA	HN1	H	3.013	0.000	1
38	1	4	MVA	HN2	H	3.013	0.000	1
39	1	4	MVA	HN3	H	3.013	0.000	1
40	1	5	MVA	HA	H	5.117	0.000	1
41	1	5	MVA	HB	H	2.412	0.000	1
42	1	5	MVA	HG11	H	0.965	0.000	2
43	1	5	MVA	HG12	H	0.965	0.000	2
44	1	5	MVA	HG13	H	0.965	0.000	2
45	1	5	MVA	HG21	H	0.768	0.000	2
46	1	5	MVA	HG22	H	0.768	0.000	2
47	1	5	MVA	HG23	H	0.768	0.000	2
48	1	5	MVA	HN1	H	2.795	0.000	1
49	1	5	MVA	HN2	H	2.795	0.000	1
50	1	5	MVA	HN3	H	2.795	0.000	1
51	1	6	SAR	HA2	H	5.027	0.000	2
52	1	6	SAR	HA3	H	3.303	0.000	2
53	1	6	SAR	HN1	H	2.973	0.000	1
54	1	6	SAR	HN2	H	2.973	0.000	1
55	1	6	SAR	HN3	H	2.973	0.000	1
56	1	7	MVA	HN1	H	2.924	0.000	1
57	1	7	MVA	HN2	H	2.924	0.000	1
58	1	7	MVA	HN3	H	2.924	0.000	1
59	1	8	IML	HA	H	5.241	0.000	1
60	1	8	IML	HB	H	2.302	0.000	1
61	1	8	IML	HD13	H	0.899	0.000	1
62	1	8	IML	HG12	H	1.350	0.000	2
63	1	8	IML	HG13	H	1.350	0.000	2
64	1	8	IML	HG22	H	0.898	0.000	1
65	1	8	IML	HN1	H	2.900	0.000	1
66	1	8	IML	HN2	H	2.900	0.000	1
67	1	8	IML	HN3	H	2.900	0.000	1
68	1	9	SAR	HA2	H	4.974	0.000	2
69	1	9	SAR	HA3	H	3.185	0.000	2
70	1	9	SAR	HN1	H	3.092	0.000	1
71	1	9	SAR	HN2	H	3.092	0.000	1
72	1	9	SAR	HN3	H	3.092	0.000	1
73	1	10	VAL	H	H	7.118	0.000	1
74	1	10	VAL	HA	H	4.853	0.000	1
75	1	10	VAL	HB	H	2.199	0.000	1
76	1	10	VAL	HG11	H	0.798	0.000	2
77	1	10	VAL	HG12	H	0.798	0.000	2
78	1	10	VAL	HG13	H	0.798	0.000	2
79	1	11	IML	HA	H	5.310	0.000	1
80	1	11	IML	HB	H	2.147	0.000	1
81	1	11	IML	HD12	H	0.984	0.000	1
82	1	11	IML	HG12	H	1.057	0.000	2
83	1	11	IML	HG13	H	1.057	0.000	2
84	1	11	IML	HG23	H	0.905	0.000	1
85	1	11	IML	HN1	H	3.046	0.000	1
86	1	11	IML	HN2	H	3.046	0.000	1
87	1	11	IML	HN3	H	3.046	0.000	1
88	1	12	SAR	HA2	H	4.141	0.000	2
89	1	12	SAR	HA3	H	3.880	0.000	2
90	1	12	SAR	HN1	H	3.278	0.000	1
91	1	12	SAR	HN2	H	3.278	0.000	1
92	1	12	SAR	HN3	H	3.278	0.000	1

Release date

2023-11-14

Citation

Conformations of Macrocyclic Peptides Sampled by Nuclear Magnetic Resonance: Models for Cell-Permeability
Ruedisser, S.H., Matabaro, E., Sonderegger, L., Guentert, P., Kuenzler, M., Gossert, A.D.
J. Am. Chem. Soc. (2023), 145, 27601-27615, PubMed 38062770 , DOI 10.1021/jacs.3c09367 , Abstract

Entries sharing articles BMRB: 3 entries Detail

Experiments performed 3 experiments Detail

Chemical shift validation 3 contents Detail