BMRB: 51691

1H, 13C, and 15N Chemical Shift Assignments for amyloidogenic SEM1(49-67) peptide

Authors

Semenova, E., Yulmetov, A., Osetrina, D., Blokhin, D.

Assembly

SEM1(49-67)

Entity

1. SEM1(49-67) (polymer, Thiol state: not present), 19 monomers, 2088.234 Da Detail

SGQKGKQQTE SKGSFSIQY

Formula weight

2088.234 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chemcal Shifts

¹H: 135, ¹³C: 84, ¹⁵N: 18 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	SER	HA	H	4.326802	0.007464887
2	1	1	SER	HB2	H	3.691009
3	1	1	SER	HB3	H	3.691009
4	1	1	SER	C	C	172.9578
5	1	1	SER	CA	C	55.59857
6	1	1	SER	CB	C	61.11402	0.04379010
7	1	2	GLY	H	H	8.663947	0.007136325
8	1	2	GLY	HA2	H	3.953757	0.0003793433
9	1	2	GLY	HA3	H	3.953757	0.0003793433
10	1	2	GLY	C	C	171.1037
11	1	2	GLY	CA	C	42.58126
12	1	2	GLY	N	N	109.4346
13	1	3	GLN	H	H	8.355214	0.003976552
14	1	3	GLN	HA	H	4.246421	0.03744926
15	1	3	GLN	HB2	H	1.884254	0.006727210
16	1	3	GLN	HB3	H	1.995471	0.003158635
17	1	3	GLN	HG2	H	2.290214	0.005914244
18	1	3	GLN	HG3	H	2.290214	0.005914244
19	1	3	GLN	HE21	H	6.782434
20	1	3	GLN	HE22	H	6.782434
21	1	3	GLN	C	C	173.3781	0.02024019
22	1	3	GLN	CA	C	53.18286	0.008590343
23	1	3	GLN	CB	C	26.74705	0.008278188
24	1	3	GLN	CG	C	31.07191
25	1	3	GLN	N	N	120.3000
26	1	4	LYS	H	H	8.439953	0.006035883
27	1	4	LYS	HA	H	4.238411	0.004892039
28	1	4	LYS	HB2	H	1.695112	0.0003116543
29	1	4	LYS	HB3	H	1.751172	0.004643424
30	1	4	LYS	HG2	H	1.365896	0.007420611
31	1	4	LYS	HG3	H	1.365896	0.007420611
32	1	4	LYS	HD2	H	1.592731	0.001338198
33	1	4	LYS	HD3	H	1.592731	0.001338198
34	1	4	LYS	HE2	H	2.925394	0.005115176
35	1	4	LYS	HE3	H	2.925394	0.005115176
36	1	4	LYS	HZ1	H	7.432928
37	1	4	LYS	HZ2	H	7.432928
38	1	4	LYS	HZ3	H	7.432928
39	1	4	LYS	C	C	174.3296	0.01486745
40	1	4	LYS	CA	C	59.24833
41	1	4	LYS	CB	C	30.31997	0.03402517
42	1	4	LYS	CG	C	22.06726	0.008380832
43	1	4	LYS	CD	C	26.36939	0.01768792
44	1	4	LYS	CE	C	39.45698	0.0009519708
45	1	4	LYS	N	N	123.3209
46	1	5	GLY	H	H	8.377037	0.005959611
47	1	5	GLY	HA2	H	3.891223	0.01088268
48	1	5	GLY	HA3	H	3.891223	0.01088268
49	1	5	GLY	C	C	171.2115
50	1	5	GLY	CA	C	42.60503
51	1	5	GLY	N	N	110.3558
52	1	6	LYS	H	H	8.159299	0.003281858
53	1	6	LYS	HA	H	4.239327	0.01176598
54	1	6	LYS	HB2	H	1.659868	0.007900867
55	1	6	LYS	HB3	H	1.729099	0.004969257
56	1	6	LYS	HG2	H	1.326141	0.007009688
57	1	6	LYS	HG3	H	1.326141	0.007009688
58	1	6	LYS	HD2	H	1.580165	0.007757768
59	1	6	LYS	HD3	H	1.580165	0.007757768
60	1	6	LYS	HE2	H	2.925068	0.001128388
61	1	6	LYS	HE3	H	2.925068	0.001128388
62	1	6	LYS	HZ1	H	7.423178
63	1	6	LYS	HZ2	H	7.423178
64	1	6	LYS	HZ3	H	7.423178
65	1	6	LYS	C	C	173.2845
66	1	6	LYS	CA	C	53.87879
67	1	6	LYS	CB	C	30.34070	0.009272294
68	1	6	LYS	CG	C	24.65710
69	1	6	LYS	CD	C	26.375	0.07851737
70	1	6	LYS	CE	C	39.31692
71	1	6	LYS	N	N	121.0061
72	1	7	GLN	H	H	8.460346	0.002179622
73	1	7	GLN	HA	H	4.325603	0.002250871
74	1	7	GLN	HB2	H	1.926391	0.005259413
75	1	7	GLN	HB3	H	2.021910	0.003328330
76	1	7	GLN	HG2	H	2.282642	0.001692948
77	1	7	GLN	HG3	H	2.282642	0.001692948
78	1	7	GLN	HE21	H	6.793695
79	1	7	GLN	HE22	H	6.793695
80	1	7	GLN	C	C	173.3292	0.1152749
81	1	7	GLN	CA	C	53.14577	0.08963311
82	1	7	GLN	CB	C	26.80076	0.01484513
83	1	7	GLN	CG	C	31.10259	0.001801494
84	1	7	GLN	N	N	122.3754
85	1	8	GLN	H	H	8.424642	0.004502988
86	1	8	GLN	HA	H	4.236396	0.005726008
87	1	8	GLN	HB2	H	1.902259	0.003860831
88	1	8	GLN	HB3	H	1.982592	0.006390360
89	1	8	GLN	HG2	H	2.273677	0.005441200
90	1	8	GLN	HG3	H	2.273677	0.005441200
91	1	8	GLN	HE21	H	6.788520
92	1	8	GLN	HE22	H	6.788520
93	1	8	GLN	C	C	177.9145	0.06821282
94	1	8	GLN	CA	C	53.42310	0.1239861
95	1	8	GLN	CB	C	26.87199	0.003299660
96	1	8	GLN	CG	C	30.94517
97	1	8	GLN	N	N	121.9438
98	1	9	THR	H	H	8.177625	0.002037710
99	1	9	THR	HA	H	4.269274	0.002919870
100	1	9	THR	HB	H	4.116970	0.003467721
101	1	9	THR	HG21	H	1.114396	0.008096804
102	1	9	THR	HG22	H	1.114396	0.008096804
103	1	9	THR	HG23	H	1.114396	0.008096804
104	1	9	THR	C	C	172.9289
105	1	9	THR	CA	C	59.32442
106	1	9	THR	CB	C	67.11913
107	1	9	THR	CG2	C	18.99202	0.04278497
108	1	9	THR	N	N	115.8920
109	1	10	GLU	H	H	8.371307	0.002953315
110	1	10	GLU	HA	H	4.345550	0.0005613347
111	1	10	GLU	HB2	H	2.015250	0.009315916
112	1	10	GLU	HB3	H	2.015250	0.009315916
113	1	10	GLU	HG2	H	2.328739	0.01255910
114	1	10	GLU	HG3	H	2.328739	0.01255910
115	1	10	GLU	C	C	177.7577
116	1	10	GLU	CA	C	55.65849
117	1	10	GLU	CB	C	26.84515	0.03457221
118	1	10	GLU	CG	C	30.98961	0.02775789
119	1	10	GLU	CD	C	178.1459
120	1	10	GLU	N	N	122.9841
121	1	11	SER	H	H	8.329306	0.003698396
122	1	11	SER	HA	H	4.376964	0.01599942
123	1	11	SER	HB2	H	3.768991	0.01592327
124	1	11	SER	HB3	H	3.768991	0.01592327
125	1	11	SER	C	C	171.8181	0.04293514
126	1	11	SER	CA	C	55.53235
127	1	11	SER	CB	C	61.14879	0.004894832
128	1	11	SER	N	N	117.5628
129	1	12	LYS	H	H	8.389244	0.009107964
130	1	12	LYS	HA	H	4.255401	0.009794527
131	1	12	LYS	HB2	H	1.700337	0.0001779602
132	1	12	LYS	HB3	H	1.789558	0.01205835
133	1	12	LYS	HG2	H	1.350499	0.008341580
134	1	12	LYS	HG3	H	1.350499	0.008341580
135	1	12	LYS	HD2	H	1.602273	0.005196976
136	1	12	LYS	HD3	H	1.602273	0.005196976
137	1	12	LYS	HE2	H	2.906806	0.002289189
138	1	12	LYS	HE3	H	2.906806	0.002289189
139	1	12	LYS	HZ1	H	7.429148
140	1	12	LYS	HZ2	H	7.429148
141	1	12	LYS	HZ3	H	7.429148
142	1	12	LYS	C	C	174.0476	0.1700200
143	1	12	LYS	CA	C	59.25074	0.09638163
144	1	12	LYS	CB	C	30.34639	0.03673528
145	1	12	LYS	CG	C	22.05603
146	1	12	LYS	CD	C	26.41467	0.01452277
147	1	12	LYS	CE	C	39.37991	0.02705704
148	1	12	LYS	N	N	123.4860
149	1	13	GLY	H	H	8.312879	0.002372181
150	1	13	GLY	HA2	H	3.900366	0.03328901
151	1	13	GLY	HA3	H	3.900366	0.03328901
152	1	13	GLY	C	C	171.4010	0.02362830
153	1	13	GLY	CA	C	46.96730	7.703190
154	1	13	GLY	N	N	109.8918
155	1	14	SER	H	H	8.053619	0.005127005
156	1	14	SER	HA	H	4.332454	0.003359962
157	1	14	SER	HB2	H	3.690815	0.007258597
158	1	14	SER	HB3	H	3.690815	0.007258597
159	1	14	SER	C	C	171.4716	0.09514693
160	1	14	SER	CA	C	55.51757	0.01632430
161	1	14	SER	CB	C	61.03828	0.1724792
162	1	14	SER	N	N	115.6116
163	1	15	PHE	H	H	8.148329	0.003101419
164	1	15	PHE	HA	H	4.609861	0.002186206
165	1	15	PHE	HB2	H	3.077026	0.01468404
166	1	15	PHE	HB3	H	2.956775	0.01081458
167	1	15	PHE	HD1	H	7.172758	0.008257485
168	1	15	PHE	HD2	H	7.172758	0.008257485
169	1	15	PHE	HE1	H	7.221096	0.001444152
170	1	15	PHE	HE2	H	7.221096	0.001444152
171	1	15	PHE	HZ	H	6.717986	0.005903942
172	1	15	PHE	C	C	172.7985	0.04264461
173	1	15	PHE	CA	C	54.96435	0.02818966
174	1	15	PHE	CB	C	36.98251	0.01548001
175	1	15	PHE	CG	C	136.1857	0.01590700
176	1	15	PHE	CD1	C	129.0967	0.08691605
177	1	15	PHE	CD2	C	129.0967	0.08691605
178	1	15	PHE	CE1	C	127.1174	0.04496606
179	1	15	PHE	CE2	C	127.1174	0.04496606
180	1	15	PHE	CZ	C	130.4383
181	1	15	PHE	N	N	121.7293
182	1	16	SER	H	H	8.084013	0.002698034
183	1	16	SER	HA	H	4.354621	0.003939748
184	1	16	SER	HB2	H	3.702194	0.01115444
185	1	16	SER	HB3	H	3.702194	0.01115444
186	1	16	SER	C	C	171.1302	0.06384532
187	1	16	SER	CA	C	55.44815
188	1	16	SER	CB	C	61.21620	0.004293387
189	1	16	SER	N	N	117.3807
190	1	17	ILE	H	H	7.995955	0.002212053
191	1	17	ILE	HA	H	4.015921	0.006676882
192	1	17	ILE	HB	H	1.673567	0.004844587
193	1	17	ILE	HG12	H	1.028775	0.001970407
194	1	17	ILE	HG13	H	1.028775	0.001970407
195	1	17	ILE	HG21	H	0.7622065	0.01060987
196	1	17	ILE	HG22	H	0.7622065	0.01060987
197	1	17	ILE	HG23	H	0.7622065	0.01060987
198	1	17	ILE	HD11	H	0.6389086	0.007952904
199	1	17	ILE	HD12	H	0.6389086	0.007952904
200	1	17	ILE	HD13	H	0.6389086	0.007952904
201	1	17	ILE	C	C	172.8884	0.06203792
202	1	17	ILE	CA	C	58.42304	0.007391531
203	1	17	ILE	CB	C	36.22970
204	1	17	ILE	CG1	C	24.67540	0.004940619
205	1	17	ILE	CD1	C	10.28268	0.005015655
206	1	17	ILE	CG2	C	14.63041	0.003052630
207	1	17	ILE	N	N	122.7015
208	1	18	GLN	H	H	8.181992	0.005136954
209	1	18	GLN	HA	H	4.243358	0.004519011
210	1	18	GLN	HB2	H	1.947960	0.001689176
211	1	18	GLN	HB3	H	1.912862	0.001179646
212	1	18	GLN	HG2	H	2.178421	0.01060951
213	1	18	GLN	HG3	H	2.178421	0.01060951
214	1	18	GLN	HE21	H	6.718527
215	1	18	GLN	HE22	H	6.718527
216	1	18	GLN	C	C	177.8848	0.04039243
217	1	18	GLN	CA	C	53.26870	0.5244361
218	1	18	GLN	CB	C	26.83730	0.001306096
219	1	18	GLN	CG	C	31.10439	0.02407962
220	1	18	GLN	N	N	124.4529
221	1	19	TYR	H	H	7.904573	0.006861148
222	1	19	TYR	HA	H	4.382918	0.001739699
223	1	19	TYR	HB2	H	3.036356	0.002595398
224	1	19	TYR	HB3	H	2.785984	0.01103914
225	1	19	TYR	HD1	H	7.031104	0.005013801
226	1	19	TYR	HD2	H	7.031104	0.005013801
227	1	19	TYR	HE1	H	6.723
228	1	19	TYR	HE2	H	6.723
229	1	19	TYR	CA	C	55.72105	0.07114336
230	1	19	TYR	CB	C	36.42429	0.01298664
231	1	19	TYR	CG	C	128.9500	0.008132853
232	1	19	TYR	CD1	C	130.4686	0.01328327
233	1	19	TYR	CD2	C	130.4686	0.01328327
234	1	19	TYR	CE1	C	115.439
235	1	19	TYR	CE2	C	115.439
236	1	19	TYR	CZ	C	154.3139	0.02608214
237	1	19	TYR	N	N	125.6817

Release date

2022-11-08

Citation

Extent of N-Terminus Folding of Semenogelin 1 Cleavage Product Determines Tendency to Amyloid Formation
Osetrina, D.A., Kusova, A.M., Bikmullin, A.G., Klochkova, E.A., Yulmetov, A.R., Semenova, E.A., Mukhametzyanov, T.A., Usachev, K.S., Klochkov, V.V., Blokhin, D.S.
Int. J. Mol. Sci. (2023), 24, 8949-8949, PubMed 37240295 , DOI 10.3390/ijms24108949 , Abstract

Related entities 1. SEM1(49-67), : 2 : 11 entities Detail

Interaction partners 1. SEM1(49-67), : 6 interactors Detail

Experiments performed 5 experiments Detail