BMRB: 21067

Beta-proline alternating homotetramer made of 5-phenylpyrrolidine-2,4-dicarboxylate monomeric units. ZZE conformation.

Authors

Mantsyzov, A.B., Polshakov, V.I., Kudryavtsev, K.V.

Assembly

Beta-Pro ZZE

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chemcal Shifts

¹H: 57, ¹³C: 32 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	UVR	C	C	170.128	0.009
2	1	1	UVR	C21	C	126.310	0.009	3
3	1	1	UVR	C22	C	126.310	0.009	3
4	1	1	UVR	CA	C	62.759	0.009
5	1	1	UVR	CB	C	46.995	0.009
6	1	1	UVR	CD	C	58.785	0.009
7	1	1	UVR	CG	C	32.541	0.009
8	1	1	UVR	H21	H	7.344	0.004	3
9	1	1	UVR	H22	H	7.344	0.004	3
10	1	1	UVR	H31	H	7.398	0.004	3
11	1	1	UVR	H32	H	7.398	0.004	3
12	1	1	UVR	HA	H	4.815	0.004
13	1	1	UVR	HB	H	2.964	0.004
14	1	1	UVR	HD	H	3.649	0.004
15	1	1	UVR	HG1	H	2.101	0.004
16	1	1	UVR	HG2	H	1.737	0.004
17	1	1	UVR	HZ1	H	3.870	0.004	1
18	1	1	UVR	HZ2	H	3.870	0.004	1
19	1	1	UVR	HZ3	H	3.870	0.004	1
20	1	2	UVR	C	C	165.990	0.009
21	1	2	UVR	C21	C	125.839	0.009	3
22	1	2	UVR	C22	C	125.839	0.009	3
23	1	2	UVR	CA	C	60.467	0.009
24	1	2	UVR	CB	C	47.071	0.009
25	1	2	UVR	CD	C	57.840	0.009
26	1	2	UVR	CG	C	28.157	0.009
27	1	2	UVR	H21	H	7.353	0.004	3
28	1	2	UVR	H22	H	7.353	0.004	3
29	1	2	UVR	H31	H	7.416	0.004	3
30	1	2	UVR	H32	H	7.416	0.004	3
31	1	2	UVR	HA	H	5.301	0.004
32	1	2	UVR	HB	H	2.692	0.004
33	1	2	UVR	HD	H	3.041	0.004
34	1	2	UVR	HG1	H	1.679	0.004
35	1	2	UVR	HG2	H	2.019	0.004
36	1	2	UVR	HZ1	H	3.557	0.004	1
37	1	2	UVR	HZ2	H	3.557	0.004	1
38	1	2	UVR	HZ3	H	3.557	0.004	1
39	1	3	UVR	C	C	167.648	0.009
40	1	3	UVR	C21	C	126.827	0.009	3
41	1	3	UVR	C22	C	126.827	0.009	3
42	1	3	UVR	CA	C	61.837	0.009
43	1	3	UVR	CB	C	46.777	0.009
44	1	3	UVR	CD	C	58.535	0.009
45	1	3	UVR	CG	C	29.586	0.009
46	1	3	UVR	H21	H	7.348	0.004	3
47	1	3	UVR	H22	H	7.348	0.004	3
48	1	3	UVR	H31	H	7.042	0.004	3
49	1	3	UVR	H32	H	7.042	0.004	3
50	1	3	UVR	HA	H	5.726	0.004
51	1	3	UVR	HB	H	3.668	0.004
52	1	3	UVR	HD	H	3.757	0.004
53	1	3	UVR	HG1	H	2.058	0.004
54	1	3	UVR	HG2	H	2.227	0.004
55	1	3	UVR	HZ1	H	3.683	0.004	1
56	1	3	UVR	HZ2	H	3.683	0.004	1
57	1	3	UVR	HZ3	H	3.683	0.004	1
58	1	4	UVR	C	C	168.373	0.009
59	1	4	UVR	C21	C	128.188	0.009	3
60	1	4	UVR	C22	C	128.188	0.009	3
61	1	4	UVR	CA	C	62.881	0.009
62	1	4	UVR	CB	C	46.559	0.009
63	1	4	UVR	CD	C	59.123	0.009
64	1	4	UVR	CE	C	173.978	0.009
65	1	4	UVR	CG	C	31.283	0.009
66	1	4	UVR	H21	H	7.335	0.004	3
67	1	4	UVR	H22	H	7.335	0.004	3
68	1	4	UVR	H31	H	7.264	0.004	3
69	1	4	UVR	H32	H	7.264	0.004	3
70	1	4	UVR	HA	H	5.369	0.004
71	1	4	UVR	HB	H	3.511	0.004
72	1	4	UVR	HD	H	5.410	0.004
73	1	4	UVR	HG1	H	2.716	0.004
74	1	4	UVR	HG2	H	2.659	0.004
75	1	4	UVR	HZ1	H	3.870	0.004	1
76	1	4	UVR	HZ2	H	3.870	0.004	1
77	1	4	UVR	HZ3	H	3.870	0.004	1
78	1	4	UVR	CT1	C	26.924	0.009	1
79	1	4	UVR	CT2	C	26.924	0.009	1
80	1	4	UVR	CT3	C	26.924	0.009	1
81	1	4	UVR	HT11	H	1.048	0.004	1
82	1	4	UVR	HT12	H	1.048	0.004	1
83	1	4	UVR	HT13	H	1.048	0.004	1
84	1	4	UVR	HT21	H	1.048	0.004	1
85	1	4	UVR	HT22	H	1.048	0.004	1
86	1	4	UVR	HT23	H	1.048	0.004	1
87	1	4	UVR	HT31	H	1.048	0.004	1
88	1	4	UVR	HT32	H	1.048	0.004	1
89	1	4	UVR	HT33	H	1.048	0.004	1

Release date

2016-05-21

Citation 1

Theoretical and NMR Conformational Studies of β-Proline Oligopeptides With Alternating Chirality of Pyrrolidine Units
Mantsyzov, A.B., Savelyev, O.Y., Ivantcova, P.M., Brase, S., Kudryavtsev, K.V., Polshakov, V.I.
Front. Chem. (2018), 6, 91-91, PubMed 29644215 , DOI 10.3389/fchem.2018.00091 , Abstract

Show more 2 citaions

Citation 2

Structural Studies and Anticancer Activity of a Novel Class of beta- Peptides
Kudryavtsev, K.V., Yu, C., Ivantcova, P.M., Polshakov, V.I., Churakov, A.V., Brase, S., Zefirov, N.S., Guh, J.
Chem Asian J (2015), 10, 383-389, PubMed , DOI:

Citation 3

Alternating asymmetric self-induction in functionalized pyrrolidine oligomers
Kudryavtsev, K.V., Ivantcova, P.M., Churakov, A.V., Wiedmann, S., Luy, B., Muhle-Goll, C., Zefirov, N.S., Brase, S.
Angew. Chem Int Ed Engl. (2013), 52, 12736-12740, PubMed 24123659 , DOI 10.1002/anie.201302862 , Abstract

Hide non-primary 2 citaions

Experiments performed 6 experiments Detail

Chemical shift validation 3 contents Detail