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BMRB: 34883

8R6T

NMR solution structure of thyropin IrThy-Cd from the hard tick Ixodes ricinus

Authors

Srb, P., Veverka, V., Matouskova, Z., Orsaghova, K., Mares, M.

Assembly

Putative two thyropin protein (Fragment)

Entity

1. Putative two thyropin protein (Fragment) (polymer, Thiol state: all disulfide bound), 72 monomers, 7837.524 Da Detail

GAMGKCLAEH HEKSKSTHSQ VGDDIPKCNL ASGYYEQMQC NTQQHWCVDP ESGTALGERR SGGCTEAARD HC

Formula weight

7837.524 Da

Entity Connection

disulfide 3 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS6:SG	1:CYS28:SG
2	disulfide	sing	1:CYS40:SG	1:CYS64:SG
3	disulfide	sing	1:CYS47:SG	1:CYS72:SG

Source organism

Ixodes ricinus

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chemcal Shifts

¹H: 345, ¹³C: 218, ¹⁵N: 55 assignments Detail

ID	Entity ID	Seq ID	Comp ID	Atom ID	Atom type	Val	Val err	Ambig. code
1	1	5	LYS	HA	H	4.070	0.00
2	1	5	LYS	HB2	H	2.023	0.00	2
3	1	5	LYS	HB3	H	2.023	0.00	2
4	1	5	LYS	HG2	H	1.642	0.01	2
5	1	5	LYS	HG3	H	1.642	0.01	2
6	1	5	LYS	HD2	H	1.854	0.01	2
7	1	5	LYS	HD3	H	1.854	0.01	2
8	1	5	LYS	HE2	H	3.120	0.00	2
9	1	5	LYS	HE3	H	3.120	0.00	2
10	1	5	LYS	C	C	177.747	0.01
11	1	5	LYS	CA	C	59.271	0.00
12	1	5	LYS	CB	C	33.446	0.02
13	1	5	LYS	CG	C	25.320	0.08
14	1	5	LYS	CD	C	29.511	0.00
15	1	5	LYS	CE	C	42.447	0.00
16	1	6	CYS	H	H	8.098	0.00
17	1	6	CYS	HA	H	3.545	0.00
18	1	6	CYS	HB2	H	2.358	0.00
19	1	6	CYS	HB3	H	0.806	0.00
20	1	6	CYS	C	C	176.581	0.00
21	1	6	CYS	CA	C	60.669	0.04
22	1	6	CYS	CB	C	35.749	0.02
23	1	6	CYS	N	N	118.695	0.02
24	1	7	LEU	H	H	7.405	0.01
25	1	7	LEU	HA	H	3.927	0.01
26	1	7	LEU	HB2	H	1.598	0.00
27	1	7	LEU	HB3	H	1.510	0.01
28	1	7	LEU	HG	H	1.480	0.00
29	1	7	LEU	HD11	H	0.854	0.00
30	1	7	LEU	HD12	H	0.854	0.00
31	1	7	LEU	HD13	H	0.854	0.00
32	1	7	LEU	HD21	H	0.708	0.00
33	1	7	LEU	HD22	H	0.708	0.00
34	1	7	LEU	HD23	H	0.708	0.00
35	1	7	LEU	C	C	179.172	0.00
36	1	7	LEU	CA	C	57.197	0.01
37	1	7	LEU	CB	C	41.412	0.05
38	1	7	LEU	CG	C	27.345	0.00
39	1	7	LEU	CD1	C	24.989	0.00
40	1	7	LEU	CD2	C	23.283	0.00
41	1	7	LEU	N	N	118.640	0.03
42	1	8	ALA	H	H	7.960	0.00
43	1	8	ALA	HA	H	4.209	0.00
44	1	8	ALA	HB1	H	1.466	0.01
45	1	8	ALA	HB2	H	1.466	0.01
46	1	8	ALA	HB3	H	1.466	0.01
47	1	8	ALA	C	C	180.136	0.01
48	1	8	ALA	CA	C	54.995	0.02
49	1	8	ALA	CB	C	18.231	0.05
50	1	8	ALA	N	N	122.228	0.03
51	1	9	GLU	H	H	7.951	0.01
52	1	9	GLU	HA	H	4.161	0.00
53	1	9	GLU	HB2	H	2.174	0.00	2
54	1	9	GLU	HB3	H	2.174	0.00	2
55	1	9	GLU	HG2	H	2.527	0.00	2
56	1	9	GLU	HG3	H	2.527	0.00	2
57	1	9	GLU	C	C	178.234	0.00
58	1	9	GLU	CA	C	59.192	0.03
59	1	9	GLU	CB	C	29.440	0.06
60	1	9	GLU	CG	C	36.765	0.05
61	1	9	GLU	N	N	119.885	0.02
62	1	10	HIS	H	H	8.699	0.01
63	1	10	HIS	HA	H	4.018	0.00
64	1	10	HIS	HB2	H	3.167	0.00
65	1	10	HIS	HB3	H	3.209	0.00
66	1	10	HIS	HD2	H	7.012	0.00
67	1	10	HIS	HE1	H	7.651	0.00
68	1	10	HIS	C	C	177.966	0.01
69	1	10	HIS	CA	C	60.495	0.05
70	1	10	HIS	CB	C	31.066	0.02
71	1	10	HIS	N	N	119.643	0.05
72	1	11	HIS	H	H	8.386	0.00
73	1	11	HIS	HA	H	4.346	0.01
74	1	11	HIS	HB2	H	3.236	0.01	2
75	1	11	HIS	HB3	H	3.236	0.01	2
76	1	11	HIS	HD2	H	7.007	0.00
77	1	11	HIS	C	C	177.550	0.01
78	1	11	HIS	CA	C	59.396	0.04
79	1	11	HIS	CB	C	30.739	0.06
80	1	11	HIS	N	N	119.502	0.02
81	1	12	GLU	H	H	8.085	0.01
82	1	12	GLU	HA	H	4.027	0.00
83	1	12	GLU	HB2	H	2.143	0.00	2
84	1	12	GLU	HB3	H	2.143	0.00	2
85	1	12	GLU	HG2	H	2.332	0.00	2
86	1	12	GLU	HG3	H	2.332	0.00	2
87	1	12	GLU	C	C	178.957	0.00
88	1	12	GLU	CA	C	58.734	0.06
89	1	12	GLU	CB	C	29.767	0.01
90	1	12	GLU	CG	C	35.901	0.00
91	1	12	GLU	N	N	119.200	0.05
92	1	14	SER	HA	H	4.268	0.00
93	1	14	SER	HB2	H	3.884	0.00
94	1	14	SER	HB3	H	3.743	0.00
95	1	14	SER	C	C	174.971	0.00
96	1	14	SER	CA	C	60.135	0.01
97	1	14	SER	CB	C	63.554	0.15
98	1	15	LYS	H	H	7.968	0.01
99	1	15	LYS	CA	C	58.959	0.00
100	1	15	LYS	N	N	114.497	0.06
101	1	21	VAL	HA	H	4.470	0.00
102	1	21	VAL	HB	H	2.011	0.00
103	1	21	VAL	C	C	176.738	0.00
104	1	21	VAL	CA	C	55.403	0.00
105	1	21	VAL	CB	C	33.790	0.00
106	1	22	GLY	H	H	8.325	0.01
107	1	22	GLY	HA2	H	3.941	0.00
108	1	22	GLY	HA3	H	3.998	0.00
109	1	22	GLY	C	C	174.082	0.09
110	1	22	GLY	CA	C	45.309	0.04
111	1	22	GLY	N	N	109.305	0.02
112	1	23	ASP	H	H	8.207	0.00
113	1	23	ASP	HA	H	4.700	0.00
114	1	23	ASP	HB2	H	2.743	0.00
115	1	23	ASP	HB3	H	2.656	0.00
116	1	23	ASP	C	C	176.036	0.04
117	1	23	ASP	CA	C	54.617	0.02
118	1	23	ASP	CB	C	41.388	0.02
119	1	23	ASP	N	N	120.532	0.02
120	1	24	ASP	H	H	8.421	0.00
121	1	24	ASP	HA	H	4.789	0.01
122	1	24	ASP	HB2	H	2.811	0.00
123	1	24	ASP	HB3	H	2.656	0.01
124	1	24	ASP	C	C	175.570	0.01
125	1	24	ASP	CA	C	54.234	0.09
126	1	24	ASP	CB	C	41.330	0.04
127	1	24	ASP	N	N	119.673	0.02
128	1	25	ILE	H	H	8.149	0.00
129	1	25	ILE	HA	H	4.329	0.00
130	1	25	ILE	HB	H	1.841	0.00
131	1	25	ILE	HG12	H	1.017	0.00
132	1	25	ILE	HG13	H	1.533	0.00
133	1	25	ILE	HG21	H	0.848	0.00
134	1	25	ILE	HG22	H	0.848	0.00
135	1	25	ILE	HG23	H	0.848	0.00
136	1	25	ILE	HD11	H	0.738	0.00
137	1	25	ILE	HD12	H	0.738	0.00
138	1	25	ILE	HD13	H	0.738	0.00
139	1	25	ILE	C	C	174.725	0.00
140	1	25	ILE	CA	C	58.703	0.00
141	1	25	ILE	CB	C	38.800	0.02
142	1	25	ILE	CG1	C	27.661	0.03
143	1	25	ILE	CG2	C	17.475	0.04
144	1	25	ILE	CD1	C	12.925	0.00
145	1	25	ILE	N	N	123.161	0.02
146	1	26	PRO	HA	H	4.662	0.00
147	1	26	PRO	HB2	H	2.429	0.00
148	1	26	PRO	HB3	H	2.097	0.00
149	1	26	PRO	HG2	H	2.159	0.00
150	1	26	PRO	HG3	H	2.134	0.00
151	1	26	PRO	HD2	H	3.940	0.00
152	1	26	PRO	HD3	H	3.599	0.00
153	1	26	PRO	C	C	175.567	0.02
154	1	26	PRO	CA	C	63.184	0.06
155	1	26	PRO	CB	C	32.823	0.03
156	1	26	PRO	CG	C	27.606	0.00
157	1	26	PRO	CD	C	50.972	0.00
158	1	27	LYS	H	H	9.309	0.01
159	1	27	LYS	HA	H	4.525	0.00
160	1	27	LYS	HB2	H	1.753	0.00
161	1	27	LYS	HB3	H	1.852	0.00
162	1	27	LYS	HG2	H	1.442	0.01
163	1	27	LYS	HG3	H	1.662	0.00
164	1	27	LYS	HD2	H	1.705	0.00	2
165	1	27	LYS	HD3	H	1.705	0.00	2
166	1	27	LYS	HE2	H	3.015	0.00	2
167	1	27	LYS	HE3	H	3.015	0.00	2
168	1	27	LYS	C	C	176.881	0.02
169	1	27	LYS	CA	C	55.853	0.06
170	1	27	LYS	CB	C	33.182	0.07
171	1	27	LYS	CG	C	26.181	0.00
172	1	27	LYS	CD	C	29.238	0.00
173	1	27	LYS	CE	C	42.509	0.00
174	1	27	LYS	N	N	120.773	0.04
175	1	28	CYS	H	H	8.775	0.00
176	1	28	CYS	HA	H	5.095	0.00
177	1	28	CYS	HB2	H	2.741	0.00
178	1	28	CYS	HB3	H	2.154	0.00
179	1	28	CYS	C	C	174.154	0.01
180	1	28	CYS	CA	C	51.723	0.07
181	1	28	CYS	CB	C	37.950	0.03
182	1	28	CYS	N	N	123.070	0.02
183	1	29	ASN	H	H	9.011	0.01
184	1	29	ASN	HA	H	4.657	0.00
185	1	29	ASN	HB2	H	2.418	0.00
186	1	29	ASN	HB3	H	2.841	0.01
187	1	29	ASN	HD21	H	7.681	0.00
188	1	29	ASN	HD22	H	7.004	0.00
189	1	29	ASN	C	C	176.189	0.02
190	1	29	ASN	CA	C	53.370	0.00
191	1	29	ASN	CB	C	39.171	0.13
192	1	29	ASN	N	N	122.813	0.04
193	1	29	ASN	ND2	N	112.137	0.00
194	1	30	LEU	H	H	8.807	0.00
195	1	30	LEU	HA	H	3.888	0.01
196	1	30	LEU	HB2	H	1.641	0.00
197	1	30	LEU	HB3	H	1.500	0.00
198	1	30	LEU	HG	H	1.654	0.00
199	1	30	LEU	HD11	H	0.707	0.00
200	1	30	LEU	HD12	H	0.707	0.00
201	1	30	LEU	HD13	H	0.707	0.00
202	1	30	LEU	HD21	H	0.855	0.00
203	1	30	LEU	HD22	H	0.855	0.00
204	1	30	LEU	HD23	H	0.855	0.00
205	1	30	LEU	C	C	177.673	0.00
206	1	30	LEU	CA	C	57.341	0.00
207	1	30	LEU	CB	C	41.236	0.06
208	1	30	LEU	CG	C	27.073	0.00
209	1	30	LEU	CD1	C	23.173	0.00
210	1	30	LEU	CD2	C	25.045	0.00
211	1	30	LEU	N	N	127.991	0.04
212	1	31	ALA	H	H	8.029	0.01
213	1	31	ALA	HA	H	4.244	0.01
214	1	31	ALA	HB1	H	1.424	0.00
215	1	31	ALA	HB2	H	1.424	0.00
216	1	31	ALA	HB3	H	1.424	0.00
217	1	31	ALA	C	C	178.927	0.01
218	1	31	ALA	CA	C	54.053	0.05
219	1	31	ALA	CB	C	18.736	0.03
220	1	31	ALA	N	N	119.819	0.03
221	1	32	SER	H	H	7.927	0.01
222	1	32	SER	HA	H	4.437	0.01
223	1	32	SER	HB2	H	3.614	0.01	2
224	1	32	SER	HB3	H	3.614	0.01	2
225	1	32	SER	C	C	175.965	0.01
226	1	32	SER	CA	C	57.671	0.03
227	1	32	SER	CB	C	65.329	0.03
228	1	32	SER	N	N	110.157	0.03
229	1	33	GLY	H	H	8.370	0.01
230	1	33	GLY	HA2	H	4.056	0.01
231	1	33	GLY	HA3	H	3.565	0.00
232	1	33	GLY	C	C	173.371	0.01
233	1	33	GLY	CA	C	46.265	0.02
234	1	33	GLY	N	N	111.556	0.02
235	1	34	TYR	H	H	7.694	0.01
236	1	34	TYR	HA	H	4.817	0.00
237	1	34	TYR	HB2	H	3.431	0.01
238	1	34	TYR	HB3	H	2.725	0.01
239	1	34	TYR	HD1	H	7.200	0.00	3
240	1	34	TYR	HD2	H	7.200	0.00	3
241	1	34	TYR	HE1	H	6.916	0.00	3
242	1	34	TYR	HE2	H	6.916	0.00	3
243	1	34	TYR	C	C	176.255	0.00
244	1	34	TYR	CA	C	56.590	0.07
245	1	34	TYR	CB	C	37.651	0.03
246	1	34	TYR	CD1	C	132.063	0.07
247	1	34	TYR	CE1	C	118.288	0.00
248	1	34	TYR	N	N	118.707	0.01
249	1	35	TYR	H	H	9.372	0.00
250	1	35	TYR	HA	H	4.530	0.02
251	1	35	TYR	HB2	H	2.738	0.00
252	1	35	TYR	HB3	H	2.928	0.00
253	1	35	TYR	HD1	H	7.101	0.00	3
254	1	35	TYR	HD2	H	7.101	0.00	3
255	1	35	TYR	HE1	H	6.567	0.01	3
256	1	35	TYR	HE2	H	6.567	0.01	3
257	1	35	TYR	C	C	178.399	0.00
258	1	35	TYR	CA	C	59.702	0.03
259	1	35	TYR	CB	C	38.400	0.06
260	1	35	TYR	CD1	C	134.116	0.07
261	1	35	TYR	CE1	C	117.865	0.00
262	1	35	TYR	N	N	119.687	0.02
263	1	36	GLU	H	H	8.099	0.01
264	1	36	GLU	HA	H	4.221	0.00
265	1	36	GLU	HB2	H	2.013	0.00
266	1	36	GLU	HB3	H	1.490	0.00
267	1	36	GLU	HG2	H	1.938	0.00
268	1	36	GLU	HG3	H	2.162	0.00
269	1	36	GLU	C	C	176.886	0.01
270	1	36	GLU	CA	C	56.936	0.01
271	1	36	GLU	CB	C	29.177	0.03
272	1	36	GLU	CG	C	35.688	0.05
273	1	36	GLU	N	N	121.909	0.02
274	1	37	GLN	H	H	8.512	0.00
275	1	37	GLN	HA	H	4.016	0.00
276	1	37	GLN	HB2	H	2.029	0.00
277	1	37	GLN	HB3	H	2.188	0.00
278	1	37	GLN	HG2	H	2.489	0.00
279	1	37	GLN	HG3	H	2.585	0.00
280	1	37	GLN	C	C	174.713	0.01
281	1	37	GLN	CA	C	59.748	0.03
282	1	37	GLN	CB	C	29.886	0.02
283	1	37	GLN	CG	C	35.746	0.03
284	1	37	GLN	N	N	121.134	0.02
285	1	38	MET	H	H	7.815	0.00
286	1	38	MET	HA	H	5.002	0.00
287	1	38	MET	HB2	H	1.670	0.00
288	1	38	MET	HB3	H	1.953	0.00
289	1	38	MET	HG2	H	2.071	0.00
290	1	38	MET	HG3	H	2.279	0.00
291	1	38	MET	HE1	H	1.821	0.00
292	1	38	MET	HE2	H	1.821	0.00
293	1	38	MET	HE3	H	1.821	0.00
294	1	38	MET	C	C	175.058	0.01
295	1	38	MET	CA	C	54.323	0.06
296	1	38	MET	CB	C	32.411	0.08
297	1	38	MET	CG	C	32.432	0.00
298	1	38	MET	CE	C	17.496	0.00
299	1	38	MET	N	N	114.956	0.03
300	1	39	GLN	H	H	8.664	0.01
301	1	39	GLN	HA	H	3.980	0.00
302	1	39	GLN	HB2	H	-0.172	0.00
303	1	39	GLN	HB3	H	1.451	0.00
304	1	39	GLN	HG2	H	2.287	0.00
305	1	39	GLN	HG3	H	2.070	0.00
306	1	39	GLN	HE21	H	8.330	0.00
307	1	39	GLN	HE22	H	7.453	0.00
308	1	39	GLN	C	C	174.052	0.02
309	1	39	GLN	CA	C	52.325	0.02
310	1	39	GLN	CB	C	29.010	0.02
311	1	39	GLN	CG	C	34.025	0.03
312	1	39	GLN	N	N	125.578	0.03
313	1	39	GLN	NE2	N	114.319	0.00
314	1	40	CYS	H	H	8.624	0.00
315	1	40	CYS	HA	H	4.707	0.00
316	1	40	CYS	HB2	H	3.420	0.00
317	1	40	CYS	HB3	H	2.949	0.00
318	1	40	CYS	C	C	172.120	0.00
319	1	40	CYS	CA	C	55.514	0.03
320	1	40	CYS	CB	C	46.888	0.04
321	1	40	CYS	N	N	112.737	0.02
322	1	41	ASN	H	H	8.966	0.01
323	1	41	ASN	HA	H	5.005	0.00
324	1	41	ASN	HB2	H	3.237	0.00
325	1	41	ASN	HB3	H	3.731	0.00
326	1	41	ASN	C	C	175.017	0.00
327	1	41	ASN	CA	C	51.916	0.00
328	1	41	ASN	CB	C	38.978	0.03
329	1	41	ASN	N	N	121.416	0.03
330	1	42	THR	HA	H	4.393	0.01
331	1	42	THR	HB	H	4.398	0.00
332	1	42	THR	HG21	H	1.389	0.00
333	1	42	THR	HG22	H	1.389	0.00
334	1	42	THR	HG23	H	1.389	0.00
335	1	42	THR	C	C	176.223	0.00
336	1	42	THR	CA	C	65.297	0.04
337	1	42	THR	CB	C	69.309	0.05
338	1	42	THR	CG2	C	22.416	0.00
339	1	43	GLN	H	H	8.459	0.01
340	1	43	GLN	HA	H	4.732	0.01
341	1	43	GLN	HB2	H	2.246	0.00
342	1	43	GLN	HB3	H	2.016	0.00
343	1	43	GLN	HG2	H	2.357	0.00	2
344	1	43	GLN	HG3	H	2.357	0.00	2
345	1	43	GLN	C	C	176.011	0.01
346	1	43	GLN	CA	C	56.736	0.00
347	1	43	GLN	CB	C	32.940	0.12
348	1	43	GLN	CG	C	33.868	0.00
349	1	43	GLN	N	N	116.957	0.03
350	1	44	GLN	H	H	8.794	0.01
351	1	44	GLN	HA	H	5.421	0.01
352	1	44	GLN	HB2	H	2.122	0.00
353	1	44	GLN	HB3	H	2.256	0.00
354	1	44	GLN	HG2	H	2.347	0.00
355	1	44	GLN	HG3	H	2.191	0.00
356	1	44	GLN	HE21	H	7.606	0.00
357	1	44	GLN	HE22	H	7.001	0.00
358	1	44	GLN	C	C	174.867	0.00
359	1	44	GLN	CA	C	55.507	0.03
360	1	44	GLN	CB	C	36.012	0.09
361	1	44	GLN	CG	C	35.181	0.10
362	1	44	GLN	N	N	120.288	0.02
363	1	44	GLN	NE2	N	114.162	0.04
364	1	45	HIS	H	H	8.905	0.01
365	1	45	HIS	HA	H	5.250	0.00
366	1	45	HIS	HB2	H	2.898	0.00
367	1	45	HIS	HB3	H	3.244	0.00
368	1	45	HIS	C	C	172.377	0.02
369	1	45	HIS	CA	C	56.023	0.00
370	1	45	HIS	CB	C	31.315	0.01
371	1	45	HIS	N	N	111.844	0.00
372	1	46	TRP	H	H	8.836	0.01
373	1	46	TRP	HA	H	4.819	0.00
374	1	46	TRP	HB2	H	3.171	0.00
375	1	46	TRP	HB3	H	3.537	0.00
376	1	46	TRP	HD1	H	6.684	0.00
377	1	46	TRP	HE1	H	10.215	0.00
378	1	46	TRP	HE3	H	6.711	0.00
379	1	46	TRP	HZ2	H	7.372	0.00
380	1	46	TRP	HZ3	H	6.628	0.00
381	1	46	TRP	HH2	H	6.896	0.00
382	1	46	TRP	C	C	171.481	0.01
383	1	46	TRP	CA	C	57.204	0.02
384	1	46	TRP	CB	C	30.604	0.03
385	1	46	TRP	CD1	C	126.543	0.00
386	1	46	TRP	CE3	C	119.369	0.00
387	1	46	TRP	CZ2	C	115.400	0.00
388	1	46	TRP	CZ3	C	121.694	0.00
389	1	46	TRP	CH2	C	124.221	0.00
390	1	46	TRP	N	N	120.072	0.02
391	1	46	TRP	NE1	N	129.548	0.00
392	1	47	CYS	H	H	8.491	0.01
393	1	47	CYS	HA	H	5.943	0.01
394	1	47	CYS	HB2	H	2.854	0.01
395	1	47	CYS	HB3	H	3.106	0.00
396	1	47	CYS	C	C	176.060	0.00
397	1	47	CYS	CA	C	54.267	0.12
398	1	47	CYS	CB	C	43.612	0.05
399	1	47	CYS	N	N	117.745	0.05
400	1	48	VAL	H	H	9.589	0.00
401	1	48	VAL	HA	H	5.165	0.00
402	1	48	VAL	HB	H	1.545	0.01
403	1	48	VAL	HG11	H	0.804	0.00
404	1	48	VAL	HG12	H	0.804	0.00
405	1	48	VAL	HG13	H	0.804	0.00
406	1	48	VAL	HG21	H	0.699	0.00
407	1	48	VAL	HG22	H	0.699	0.00
408	1	48	VAL	HG23	H	0.699	0.00
409	1	48	VAL	C	C	175.293	0.00
410	1	48	VAL	CA	C	58.150	0.07
411	1	48	VAL	CB	C	35.847	0.04
412	1	48	VAL	CG1	C	22.552	0.00
413	1	48	VAL	CG2	C	19.469	0.01
414	1	48	VAL	N	N	115.102	0.00
415	1	49	ASP	H	H	8.237	0.00
416	1	49	ASP	HA	H	4.773	0.00
417	1	49	ASP	HB2	H	2.767	0.00
418	1	49	ASP	HB3	H	2.631	0.00
419	1	49	ASP	CA	C	51.576	0.00
420	1	49	ASP	CB	C	42.938	0.02
421	1	49	ASP	N	N	121.754	0.02
422	1	50	PRO	HA	H	4.502	0.00
423	1	50	PRO	HB2	H	2.446	0.00
424	1	50	PRO	HB3	H	1.906	0.00
425	1	50	PRO	HG2	H	2.166	0.00
426	1	50	PRO	HG3	H	1.833	0.00
427	1	50	PRO	HD2	H	3.852	0.00
428	1	50	PRO	HD3	H	4.216	0.00
429	1	50	PRO	C	C	177.107	0.01
430	1	50	PRO	CA	C	65.290	0.05
431	1	50	PRO	CB	C	32.774	0.06
432	1	50	PRO	CG	C	27.955	0.00
433	1	50	PRO	CD	C	51.230	0.00
434	1	51	GLU	H	H	8.006	0.01
435	1	51	GLU	HA	H	4.093	0.01
436	1	51	GLU	HB2	H	1.961	0.00
437	1	51	GLU	HB3	H	2.054	0.00
438	1	51	GLU	HG2	H	1.964	0.00
439	1	51	GLU	HG3	H	2.142	0.00
440	1	51	GLU	C	C	177.865	0.01
441	1	51	GLU	CA	C	58.812	0.07
442	1	51	GLU	CB	C	30.336	0.02
443	1	51	GLU	CG	C	36.901	0.03
444	1	51	GLU	N	N	114.368	0.02
445	1	52	SER	H	H	8.009	0.01
446	1	52	SER	HA	H	4.561	0.00
447	1	52	SER	HB2	H	3.862	0.00
448	1	52	SER	HB3	H	3.979	0.00
449	1	52	SER	C	C	176.026	0.00
450	1	52	SER	CA	C	58.856	0.01
451	1	52	SER	CB	C	66.038	0.03
452	1	52	SER	N	N	110.503	0.00
453	1	53	GLY	H	H	8.655	0.01
454	1	53	GLY	HA2	H	2.542	0.01
455	1	53	GLY	HA3	H	2.642	0.00
456	1	53	GLY	C	C	173.390	0.01
457	1	53	GLY	CA	C	44.629	0.02
458	1	53	GLY	N	N	115.100	0.02
459	1	54	THR	H	H	7.672	0.01
460	1	54	THR	HA	H	3.907	0.00
461	1	54	THR	HB	H	3.900	0.01
462	1	54	THR	HG21	H	1.197	0.00
463	1	54	THR	HG22	H	1.197	0.00
464	1	54	THR	HG23	H	1.197	0.00
465	1	54	THR	C	C	173.859	0.01
466	1	54	THR	CA	C	63.042	0.04
467	1	54	THR	CB	C	69.580	0.01
468	1	54	THR	CG2	C	21.815	0.00
469	1	54	THR	N	N	116.254	0.02
470	1	55	ALA	H	H	8.617	0.00
471	1	55	ALA	HA	H	4.504	0.01
472	1	55	ALA	HB1	H	1.422	0.00
473	1	55	ALA	HB2	H	1.422	0.00
474	1	55	ALA	HB3	H	1.422	0.00
475	1	55	ALA	C	C	177.831	0.01
476	1	55	ALA	CA	C	53.439	0.01
477	1	55	ALA	CB	C	18.897	0.01
478	1	55	ALA	N	N	127.764	0.03
479	1	56	LEU	H	H	8.629	0.01
480	1	56	LEU	HA	H	4.480	0.00
481	1	56	LEU	HB2	H	1.477	0.00
482	1	56	LEU	HB3	H	1.410	0.00
483	1	56	LEU	HG	H	1.567	0.00
484	1	56	LEU	HD11	H	0.804	0.00
485	1	56	LEU	HD12	H	0.804	0.00
486	1	56	LEU	HD13	H	0.804	0.00
487	1	56	LEU	HD21	H	0.787	0.00
488	1	56	LEU	HD22	H	0.787	0.00
489	1	56	LEU	HD23	H	0.787	0.00
490	1	56	LEU	C	C	176.865	0.02
491	1	56	LEU	CA	C	53.898	0.07
492	1	56	LEU	CB	C	42.430	0.02
493	1	56	LEU	CG	C	26.778	0.04
494	1	56	LEU	CD1	C	22.646	0.04
495	1	56	LEU	CD2	C	26.060	0.00
496	1	56	LEU	N	N	123.536	0.02
497	1	57	GLY	H	H	8.018	0.00
498	1	57	GLY	HA2	H	3.994	0.00	2
499	1	57	GLY	HA3	H	3.994	0.00	2
500	1	57	GLY	C	C	173.002	0.02
501	1	57	GLY	CA	C	44.804	0.02
502	1	57	GLY	N	N	109.469	0.02
503	1	58	GLU	H	H	8.489	0.01
504	1	58	GLU	HA	H	4.256	0.00
505	1	58	GLU	HB2	H	1.860	0.00
506	1	58	GLU	HB3	H	2.053	0.00
507	1	58	GLU	HG2	H	2.277	0.00
508	1	58	GLU	C	C	177.290	0.01
509	1	58	GLU	CA	C	55.825	0.06
510	1	58	GLU	CB	C	30.914	0.02
511	1	58	GLU	CG	C	36.206	0.00
512	1	58	GLU	N	N	119.700	0.01
513	1	59	ARG	H	H	8.667	0.00
514	1	59	ARG	HA	H	4.417	0.01
515	1	59	ARG	HB2	H	1.362	0.00
516	1	59	ARG	HB3	H	1.684	0.00
517	1	59	ARG	HG2	H	1.505	0.00
518	1	59	ARG	HG3	H	0.949	0.00
519	1	59	ARG	HD2	H	2.112	0.00
520	1	59	ARG	HD3	H	2.581	0.00
521	1	59	ARG	C	C	175.789	0.01
522	1	59	ARG	CA	C	57.744	0.06
523	1	59	ARG	CB	C	31.181	0.04
524	1	59	ARG	CG	C	27.490	0.00
525	1	59	ARG	CD	C	43.688	0.02
526	1	59	ARG	N	N	120.505	0.01
527	1	60	ARG	H	H	9.035	0.01
528	1	60	ARG	HA	H	4.517	0.00
529	1	60	ARG	HB2	H	0.380	0.00
530	1	60	ARG	HB3	H	1.585	0.00
531	1	60	ARG	HG2	H	1.571	0.00	2
532	1	60	ARG	HG3	H	1.571	0.00	2
533	1	60	ARG	HD2	H	3.116	0.00
534	1	60	ARG	HD3	H	2.745	0.00
535	1	60	ARG	C	C	175.960	0.00
536	1	60	ARG	CA	C	54.477	0.00
537	1	60	ARG	CB	C	31.607	0.12
538	1	60	ARG	CG	C	26.993	0.00
539	1	60	ARG	CD	C	44.169	0.02
540	1	60	ARG	N	N	122.148	0.00
541	1	62	GLY	HA2	H	3.971	0.00
542	1	62	GLY	HA3	H	3.638	0.00
543	1	62	GLY	CA	C	45.344	0.03
544	1	63	GLY	H	H	8.470	0.00
545	1	63	GLY	HA2	H	4.568	0.00
546	1	63	GLY	HA3	H	3.848	0.00
547	1	63	GLY	C	C	175.181	0.01
548	1	63	GLY	CA	C	45.121	0.04
549	1	63	GLY	N	N	120.508	0.00
550	1	64	CYS	H	H	8.271	0.01
551	1	64	CYS	HA	H	4.202	0.00
552	1	64	CYS	HB2	H	2.979	0.01
553	1	64	CYS	HB3	H	2.863	0.00
554	1	64	CYS	C	C	177.113	0.00
555	1	64	CYS	CA	C	57.130	0.00
556	1	64	CYS	CB	C	39.950	0.05
557	1	64	CYS	N	N	116.129	0.05
558	1	65	THR	HA	H	4.028	0.00
559	1	65	THR	HB	H	4.216	0.00
560	1	65	THR	HG21	H	1.187	0.00
561	1	65	THR	HG22	H	1.187	0.00
562	1	65	THR	HG23	H	1.187	0.00
563	1	65	THR	C	C	175.692	0.00
564	1	65	THR	CA	C	65.086	0.04
565	1	65	THR	CB	C	68.349	0.00
566	1	65	THR	CG2	C	21.938	0.00
567	1	66	GLU	H	H	7.620	0.01
568	1	66	GLU	HA	H	4.187	0.01
569	1	66	GLU	HB2	H	2.008	0.00
570	1	66	GLU	HB3	H	1.734	0.00
571	1	66	GLU	HG2	H	2.518	0.00
572	1	66	GLU	HG3	H	2.181	0.00
573	1	66	GLU	C	C	177.631	0.02
574	1	66	GLU	CA	C	57.167	0.03
575	1	66	GLU	CB	C	29.861	0.06
576	1	66	GLU	CG	C	36.678	0.00
577	1	66	GLU	N	N	120.894	0.03
578	1	67	ALA	H	H	7.767	0.01
579	1	67	ALA	HA	H	4.107	0.00
580	1	67	ALA	HB1	H	1.324	0.00
581	1	67	ALA	HB2	H	1.324	0.00
582	1	67	ALA	HB3	H	1.324	0.00
583	1	67	ALA	C	C	177.339	0.00
584	1	67	ALA	CA	C	53.406	0.30
585	1	67	ALA	CB	C	18.749	0.04
586	1	67	ALA	N	N	122.564	0.01
587	1	68	ALA	H	H	7.279	0.00
588	1	68	ALA	HA	H	3.122	0.00
589	1	68	ALA	HB1	H	0.969	0.00
590	1	68	ALA	HB2	H	0.969	0.00
591	1	68	ALA	HB3	H	0.969	0.00
592	1	68	ALA	CA	C	53.672	0.00
593	1	68	ALA	CB	C	18.758	0.04
594	1	68	ALA	N	N	118.813	0.00
595	1	69	ARG	HA	H	4.304	0.00
596	1	69	ARG	HB2	H	1.925	0.00
597	1	69	ARG	HB3	H	1.718	0.00
598	1	69	ARG	HG2	H	1.577	0.00	2
599	1	69	ARG	HG3	H	1.577	0.00	2
600	1	69	ARG	HD2	H	3.149	0.00	2
601	1	69	ARG	HD3	H	3.149	0.00	2
602	1	69	ARG	CA	C	56.027	0.00
603	1	69	ARG	CB	C	30.375	0.00
604	1	69	ARG	CG	C	27.147	0.00
605	1	69	ARG	CD	C	43.360	0.00
606	1	70	ASP	H	H	7.764	0.00
607	1	70	ASP	HA	H	4.845	0.00
608	1	70	ASP	HB2	H	2.623	0.00	2
609	1	70	ASP	HB3	H	2.623	0.00	2
610	1	70	ASP	CB	C	42.501	0.00
611	1	70	ASP	N	N	120.157	0.00
612	1	71	HIS	H	H	8.290	0.00
613	1	71	HIS	HA	H	4.705	0.00
614	1	71	HIS	HB2	H	3.132	0.00	2
615	1	71	HIS	HB3	H	3.132	0.00	2
616	1	71	HIS	HD2	H	6.993	0.00
617	1	71	HIS	CB	C	32.235	0.04
618	1	71	HIS	N	N	116.535	0.00

Release date

2023-12-20

Citation

An Unusual Two-Domain Thyropin from Tick Saliva: NMR Solution Structure and Highly Selective Inhibition of Cysteine Cathepsins Modulated by Glycosaminoglycans
Matouskova, Z., Orsaghova, K., Srb, P., Pytelkova, J., Kukacka, Z., Busa, M., Hajdusek, O., Sima, R., Fabry, M., Novak, P., Horn, M., Kopacek, P., Mares, M.
Int. J. Mol. Sci. (2024), 25, 2240-2240, PubMed 38396918 , DOI 10.3390/ijms25042240 , Abstract

Related entities 1. Putative two thyropin protein (Fragment), : 1 : 5 entities Detail

Experiments performed 6 experiments Detail

1 3D 1H-13C NOESY

Instrument

Bruker AVANCE - 850 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 8.0, Details 200 uM [U-13C; U-15N] Tyropin, 100 mM sodium chloride, 25 mM TRIS, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
1	Tyropin	[U-13C; U-15N]	200 uM
2	sodium chloride	natural abundance	100 mM
3	TRIS	natural abundance	25 mM

2 3D 1H-15N NOESY

Instrument

Bruker AVANCE - 850 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Tyropin	[U-13C; U-15N]	200 uM
2	sodium chloride	natural abundance	100 mM
3	TRIS	natural abundance	25 mM

3 3D HNCACB

Instrument

Bruker AVANCE - 850 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Tyropin	[U-13C; U-15N]	200 uM
2	sodium chloride	natural abundance	100 mM
3	TRIS	natural abundance	25 mM

4 3D CBCA(CO)NH

Instrument

Bruker AVANCE - 850 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Tyropin	[U-13C; U-15N]	200 uM
2	sodium chloride	natural abundance	100 mM
3	TRIS	natural abundance	25 mM

5 3D HNCO

Instrument

Bruker AVANCE - 850 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Tyropin	[U-13C; U-15N]	200 uM
2	sodium chloride	natural abundance	100 mM
3	TRIS	natural abundance	25 mM

6 3D HNCACO

Instrument

Bruker AVANCE - 850 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Tyropin	[U-13C; U-15N]	200 uM
2	sodium chloride	natural abundance	100 mM
3	TRIS	natural abundance	25 mM

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr34883_3.str
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	True (see coordinates for details)
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
1:6:CYS:SG	1:28:CYS:SG	oxidized, CA 60.669, CB 35.749 ppm	oxidized, CA 51.723, CB 37.95 ppm	n/a
1:40:CYS:SG	1:64:CYS:SG	oxidized, CA 55.514, CB 46.888 ppm	oxidized, CA 57.13, CB 39.95 ppm	n/a
1:47:CYS:SG	1:72:CYS:SG	oxidized, CA 54.267, CB 43.612 ppm	unknown	n/a

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

None

Non-standard residues

None

Content subtype: bmr34883_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	618		83.3 (chain: 1, length: 72)
1	Chemical shift references	chem_shift_reference_1	OK	3		No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 72, Sequence coverage: 83.3%
- Total number of assignments
  - ¹H chemical shifts: 345
  - ¹³C chemical shifts: 218
  - ¹⁵N chemical shifts: 55
- Completeness of assignments
  - Entity_assemble_ID: 1
- Redox state of CYS
- Peptide bond of PRO
- Rotameric state of ILE , LEU, and VAL
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: 1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	399	307	76.9
¹³C chemical shifts	288	218	75.7
¹⁵N chemical shifts	81	55	67.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	150	116	77.3
¹³C chemical shifts	144	111	77.1
¹⁵N chemical shifts	70	51	72.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	249	191	76.7
¹³C chemical shifts	144	107	74.3
¹⁵N chemical shifts	11	4	36.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	24	19	79.2
¹³C chemical shifts	24	19	79.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	24	18	75.0
¹³C chemical shifts	23	9	39.1
¹⁵N chemical shifts	1	1	100.0

Keywords PROTEIN BINDING, STRUCTURE FROM CYANA 3.98.13

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Found 1 Document (0.486 seconds)

BMRB: 34883

Related entities 1. Putative two thyropin protein (Fragment), : 1 : 5 entities Detail

Experiments performed 6 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Chemical shift validation 3 contents Detail