BMRB: 21065

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

Authors

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

Assembly

Beta-Pro ZZZ

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chemcal Shifts

¹H: 59, ¹³C: 38 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	33.238	0.009
2	1	1	UVR	C1	C	139.751	0.009
3	1	1	UVR	C21	C	126.663	0.009	3
4	1	1	UVR	C22	C	126.663	0.009	3
5	1	1	UVR	CA	C	64.159	0.009
6	1	1	UVR	CB	C	46.432	0.009
7	1	1	UVR	CD	C	58.777	0.009
8	1	1	UVR	CE	C	173.041	0.009
9	1	1	UVR	CG	C	33.238	0.009
10	1	1	UVR	H21	H	7.366	0.004	3
11	1	1	UVR	H22	H	7.366	0.004	3
12	1	1	UVR	H31	H	7.327	0.004	3
13	1	1	UVR	H32	H	7.327	0.004	3
14	1	1	UVR	HA	H	4.513	0.004
15	1	1	UVR	HB	H	3.016	0.004
16	1	1	UVR	HD	H	3.720	0.004
17	1	1	UVR	HG1	H	1.788	0.004
18	1	1	UVR	HG2	H	1.962	0.004
19	1	1	UVR	HZ1	H	3.645	0.004	1
20	1	1	UVR	HZ2	H	3.645	0.004	1
21	1	1	UVR	HZ3	H	3.645	0.004	1
22	1	2	UVR	C	C	166.792	0.009
23	1	2	UVR	C1	C	138.765	0.009
24	1	2	UVR	C21	C	126.301	0.009	3
25	1	2	UVR	C22	C	126.301	0.009	3
26	1	2	UVR	CA	C	60.918	0.009
27	1	2	UVR	CB	C	46.508	0.009
28	1	2	UVR	CD	C	58.175	0.009
29	1	2	UVR	CE	C	171.239	0.009
30	1	2	UVR	CG	C	28.783	0.009
31	1	2	UVR	H21	H	7.428	0.004	3
32	1	2	UVR	H22	H	7.428	0.004	3
33	1	2	UVR	H31	H	7.269	0.004	3
34	1	2	UVR	H32	H	7.269	0.004	3
35	1	2	UVR	HA	H	5.007	0.004
36	1	2	UVR	HB	H	2.682	0.004
37	1	2	UVR	HD	H	3.316	0.004
38	1	2	UVR	HG1	H	1.546	0.004
39	1	2	UVR	HG2	H	2.046	0.004
40	1	2	UVR	HZ1	H	3.569	0.004	1
41	1	2	UVR	HZ2	H	3.569	0.004	1
42	1	2	UVR	HZ3	H	3.569	0.004	1
43	1	3	UVR	C	C	167.321	0.009
44	1	3	UVR	C1	C	138.202	0.009
45	1	3	UVR	C21	C	126.644	0.009	3
46	1	3	UVR	C22	C	126.644	0.009	3
47	1	3	UVR	CA	C	61.329	0.009
48	1	3	UVR	CB	C	46.766	0.009
49	1	3	UVR	CD	C	59.029	0.009
50	1	3	UVR	CG	C	29.276	0.009
51	1	3	UVR	H21	H	7.595	0.004	3
52	1	3	UVR	H22	H	7.595	0.004	3
53	1	3	UVR	H31	H	7.466	0.004	3
54	1	3	UVR	H32	H	7.466	0.004	3
55	1	3	UVR	H4	H	7.399	0.004
56	1	3	UVR	HA	H	5.525	0.004
57	1	3	UVR	HB	H	3.209	0.004
58	1	3	UVR	HD	H	3.357	0.004
59	1	3	UVR	HG1	H	1.996	0.004
60	1	3	UVR	HG2	H	1.743	0.004
61	1	3	UVR	HZ1	H	3.509	0.004	1
62	1	3	UVR	HZ2	H	3.509	0.004	1
63	1	3	UVR	HZ3	H	3.509	0.004	1
64	1	4	UVR	C	C	167.189	0.009
65	1	4	UVR	C1	C	138.070	0.009
66	1	4	UVR	C21	C	127.465	0.009	3
67	1	4	UVR	C22	C	127.465	0.009	3
68	1	4	UVR	CA	C	62.040	0.009
69	1	4	UVR	CB	C	49.377	0.009
70	1	4	UVR	CD	C	58.501	0.009
71	1	4	UVR	CE	C	171.263	0.009
72	1	4	UVR	CG	C	28.109	0.009
73	1	4	UVR	H21	H	7.778	0.004	3
74	1	4	UVR	H22	H	7.778	0.004	3
75	1	4	UVR	H31	H	7.519	0.004	3
76	1	4	UVR	H32	H	7.519	0.004	3
77	1	4	UVR	H4	H	7.444	0.004
78	1	4	UVR	HA	H	5.464	0.004
79	1	4	UVR	HB	H	3.514	0.004
80	1	4	UVR	HD	H	3.804	0.004
81	1	4	UVR	HG1	H	2.288	0.004
82	1	4	UVR	HG2	H	2.145	0.004
83	1	4	UVR	HZ1	H	3.629	0.004	1
84	1	4	UVR	HZ2	H	3.629	0.004	1
85	1	4	UVR	HZ3	H	3.629	0.004	1
86	1	4	UVR	CT1	C	27.100	0.009	1
87	1	4	UVR	CT2	C	27.100	0.009	1
88	1	4	UVR	CT3	C	27.100	0.009	1
89	1	4	UVR	HT11	H	1.163	0.004	1
90	1	4	UVR	HT12	H	1.163	0.004	1
91	1	4	UVR	HT13	H	1.163	0.004	1
92	1	4	UVR	HT21	H	1.163	0.004	1
93	1	4	UVR	HT22	H	1.163	0.004	1
94	1	4	UVR	HT23	H	1.163	0.004	1
95	1	4	UVR	HT31	H	1.163	0.004	1
96	1	4	UVR	HT32	H	1.163	0.004	1
97	1	4	UVR	HT33	H	1.163	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

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Experiments performed 6 experiments Detail

Chemical shift validation 3 contents Detail