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BMRB: 52103

9BD0

Backbone assignment of SPIN-cys-aureus

Authors

Mishra, N.B., Geisbrecht, B.V., Prakash, O.

Assembly

SPIN-cys-aureus

Entity

1. SPIN-cys-aureus (polymer, Thiol state: all disulfide bound), 73 monomers, 8372.286 Da Detail

KCYSQNGLVL HCDANFLEHE LSYIDVLLDK NADQATKDNL RSYFADKGLH SIKDIINKAK QDGFDVSKYE HVK

Formula weight

8372.286 Da

Entity Connection

disulfide 1 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS2:SG	1:CYS12:SG

Source organism

Staphylococcus aureus

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chemcal Shifts

¹H: 148, ¹³C: 104, ¹⁵N: 73 assignments Detail

ID	Entity ID	Seq ID	Comp ID	Atom ID	Atom type	Val	Val err	Ambig. code
1	1	1	LYS	H	H	8.460	0.020	1
2	1	1	LYS	HA	H	4.402	0.020	1
3	1	1	LYS	CA	C	56.244	0.3	1
4	1	1	LYS	N	N	123.932	0.3	1
5	1	2	CYS	H	H	8.362	0.020	1
6	1	2	CYS	HA	H	4.749	0.020	1
7	1	2	CYS	C	C	173.057	0.3	1
8	1	2	CYS	CA	C	55.498	0.3	1
9	1	2	CYS	N	N	119.844	0.3	1
10	1	3	TYR	H	H	8.411	0.020	1
11	1	3	TYR	HA	H	4.822	0.020	1
12	1	3	TYR	C	C	174.754	0.3	1
13	1	3	TYR	CA	C	57.203	0.3	1
14	1	3	TYR	N	N	121.158	0.3	1
15	1	4	SER	H	H	8.454	0.020	1
16	1	4	SER	HA	H	4.747	0.020	1
17	1	4	SER	C	C	174.092	0.3	1
18	1	4	SER	CA	C	57.686	0.3	1
19	1	4	SER	N	N	117.353	0.3	1
20	1	5	GLN	H	H	8.692	0.020	1
21	1	5	GLN	HA	H	4.509	0.020	1
22	1	5	GLN	C	C	174.622	0.3	1
23	1	5	GLN	CA	C	55.495	0.3	1
24	1	5	GLN	N	N	122.997	0.3	1
25	1	6	ASN	H	H	8.207	0.020	1
26	1	6	ASN	HA	H	4.512	0.020	1
27	1	6	ASN	C	C	179.268	0.3	1
28	1	6	ASN	CA	C	54.868	0.3	1
29	1	6	ASN	N	N	127.142	0.3	1
30	1	7	GLY	H	H	8.186	0.020	1
31	1	7	GLY	HA2	H	4.136	0.020	2
32	1	7	GLY	HA3	H	3.682	0.020	2
33	1	7	GLY	C	C	173.722	0.3	1
34	1	7	GLY	CA	C	45.483	0.3	1
35	1	7	GLY	N	N	107.092	0.3	1
36	1	8	LEU	H	H	7.846	0.020	1
37	1	8	LEU	HA	H	4.455	0.020	1
38	1	8	LEU	C	C	176.624	0.3	1
39	1	8	LEU	CA	C	54.703	0.3	1
40	1	8	LEU	N	N	121.550	0.3	1
41	1	9	VAL	H	H	8.268	0.020	1
42	1	9	VAL	HA	H	4.055	0.020	1
43	1	9	VAL	C	C	175.619	0.3	1
44	1	9	VAL	CA	C	62.524	0.3	1
45	1	9	VAL	N	N	122.390	0.3	1
46	1	10	LEU	H	H	8.481	0.020	1
47	1	10	LEU	HA	H	4.404	0.020	1
48	1	10	LEU	C	C	176.697	0.3	1
49	1	10	LEU	CA	C	54.869	0.3	1
50	1	10	LEU	N	N	127.028	0.3	1
51	1	11	HIS	H	H	8.276	0.020	1
52	1	11	HIS	C	C	174.733	0.3	1
53	1	11	HIS	CA	C	55.839	0.3	1
54	1	11	HIS	N	N	117.757	0.3	1
55	1	12	CYS	H	H	8.342	0.020	1
56	1	12	CYS	HA	H	4.747	0.020	1
57	1	12	CYS	C	C	173.529	0.3	1
58	1	12	CYS	CA	C	55.496	0.3	1
59	1	12	CYS	N	N	119.876	0.3	1
60	1	13	ASP	H	H	8.619	0.020	1
61	1	13	ASP	HA	H	4.669	0.020	1
62	1	13	ASP	C	C	175.472	0.3	1
63	1	13	ASP	CA	C	54.398	0.3	1
64	1	13	ASP	N	N	122.437	0.3	1
65	1	14	ALA	H	H	8.147	0.020	1
66	1	14	ALA	HA	H	4.402	0.020	1
67	1	14	ALA	C	C	177.140	0.3	1
68	1	14	ALA	CA	C	52.346	0.3	1
69	1	14	ALA	N	N	123.832	0.3	1
70	1	15	ASN	H	H	8.322	0.020	1
71	1	15	ASN	HA	H	4.776	0.020	1
72	1	15	ASN	C	C	174.945	0.3	1
73	1	15	ASN	N	N	118.046	0.3	1
74	1	16	PHE	H	H	9.945	0.020	1
75	1	16	PHE	HA	H	4.294	0.020	1
76	1	16	PHE	C	C	174.049	0.3	1
77	1	16	PHE	CA	C	59.346	0.3	1
78	1	16	PHE	N	N	126.208	0.3	1
79	1	17	LEU	H	H	8.012	0.020	1
80	1	17	LEU	HA	H	4.776	0.020	1
81	1	17	LEU	C	C	177.851	0.3	1
82	1	17	LEU	CA	C	53.033	0.3	1
83	1	17	LEU	N	N	126.180	0.3	1
84	1	18	GLU	H	H	8.881	0.020	1
85	1	18	GLU	HA	H	3.416	0.020	1
86	1	18	GLU	C	C	179.295	0.3	1
87	1	18	GLU	CA	C	60.156	0.3	1
88	1	18	GLU	N	N	121.321	0.3	1
89	1	19	HIS	H	H	8.182	0.020	1
90	1	19	HIS	HA	H	4.323	0.020	1
91	1	19	HIS	C	C	176.151	0.3	1
92	1	19	HIS	CA	C	58.459	0.3	1
93	1	19	HIS	N	N	114.584	0.3	1
94	1	20	GLU	H	H	7.222	0.020	1
95	1	20	GLU	HA	H	2.955	0.020	1
96	1	20	GLU	C	C	178.929	0.3	1
97	1	20	GLU	CA	C	56.413	0.3	1
98	1	20	GLU	N	N	118.612	0.3	1
99	1	21	LEU	H	H	7.462	0.020	1
100	1	21	LEU	HA	H	4.053	0.020	1
101	1	21	LEU	C	C	179.533	0.3	1
102	1	21	LEU	CA	C	58.380	0.3	1
103	1	21	LEU	N	N	120.465	0.3	1
104	1	22	SER	H	H	7.383	0.020	1
105	1	22	SER	HA	H	4.348	0.020	1
106	1	22	SER	C	C	176.488	0.3	1
107	1	22	SER	CA	C	61.018	0.3	1
108	1	22	SER	N	N	111.699	0.3	1
109	1	23	TYR	H	H	7.219	0.020	1
110	1	23	TYR	HA	H	4.591	0.020	1
111	1	23	TYR	C	C	178.668	0.3	1
112	1	23	TYR	CA	C	56.429	0.3	1
113	1	23	TYR	N	N	119.758	0.3	1
114	1	24	ILE	H	H	7.709	0.020	1
115	1	24	ILE	HA	H	3.362	0.020	1
116	1	24	ILE	C	C	177.171	0.3	1
117	1	24	ILE	CA	C	66.432	0.3	1
118	1	24	ILE	N	N	119.348	0.3	1
119	1	25	ASP	H	H	7.155	0.020	1
120	1	25	ASP	HA	H	4.345	0.020	1
121	1	25	ASP	C	C	178.860	0.3	1
122	1	25	ASP	CA	C	57.854	0.3	1
123	1	25	ASP	N	N	115.826	0.3	1
124	1	26	VAL	H	H	7.289	0.020	1
125	1	26	VAL	HA	H	3.842	0.020	1
126	1	26	VAL	C	C	178.086	0.3	1
127	1	26	VAL	CA	C	66.112	0.3	1
128	1	26	VAL	N	N	118.810	0.3	1
129	1	27	LEU	H	H	7.815	0.020	1
130	1	27	LEU	HA	H	3.842	0.020	1
131	1	27	LEU	CA	C	57.992	0.3	1
132	1	27	LEU	N	N	116.773	0.3	1
133	1	28	LEU	H	H	7.642	0.020	1
134	1	28	LEU	HA	H	4.319	0.020	1
135	1	28	LEU	CA	C	54.645	0.3	1
136	1	28	LEU	N	N	116.830	0.3	1
137	1	29	ASP	H	H	7.601	0.020	1
138	1	29	ASP	HA	H	4.614	0.020	1
139	1	29	ASP	CA	C	53.891	0.3	1
140	1	29	ASP	N	N	122.304	0.3	1
141	1	30	LYS	H	H	9.130	0.020	1
142	1	30	LYS	HA	H	4.095	0.020	1
143	1	30	LYS	CA	C	58.725	0.3	1
144	1	30	LYS	N	N	130.166	0.3	1
145	1	31	ASN	H	H	8.783	0.020	1
146	1	31	ASN	HA	H	4.749	0.020	1
147	1	31	ASN	CA	C	53.014	0.3	1
148	1	31	ASN	N	N	115.500	0.3	1
149	1	32	ALA	H	H	7.183	0.020	1
150	1	32	ALA	HA	H	4.346	0.020	1
151	1	32	ALA	CA	C	52.203	0.3	1
152	1	32	ALA	N	N	123.527	0.3	1
153	1	33	ASP	H	H	8.474	0.020	1
154	1	33	ASP	HA	H	4.457	0.020	1
155	1	33	ASP	CA	C	54.252	0.3	1
156	1	33	ASP	N	N	120.635	0.3	1
157	1	34	GLN	H	H	8.820	0.020	1
158	1	34	GLN	HA	H	3.736	0.020	1
159	1	34	GLN	CA	C	58.998	0.3	1
160	1	34	GLN	N	N	124.454	0.3	1
161	1	35	ALA	H	H	8.498	0.020	1
162	1	35	ALA	HA	H	4.189	0.020	1
163	1	35	ALA	CA	C	55.498	0.3	1
164	1	35	ALA	N	N	120.883	0.3	1
165	1	36	THR	H	H	7.787	0.020	1
166	1	36	THR	HA	H	3.865	0.020	1
167	1	36	THR	CA	C	66.575	0.3	1
168	1	36	THR	N	N	116.351	0.3	1
169	1	37	LYS	H	H	7.813	0.020	1
170	1	37	LYS	HA	H	3.736	0.020	1
171	1	37	LYS	CA	C	61.554	0.3	1
172	1	37	LYS	N	N	120.692	0.3	1
173	1	38	ASP	H	H	9.013	0.020	1
174	1	38	ASP	HA	H	4.361	0.020	1
175	1	38	ASP	CA	C	57.769	0.3	1
176	1	38	ASP	N	N	119.984	0.3	1
177	1	39	ASN	H	H	7.993	0.020	1
178	1	39	ASN	HA	H	4.508	0.020	1
179	1	39	ASN	CA	C	56.392	0.3	1
180	1	39	ASN	N	N	119.659	0.3	1
181	1	40	LEU	H	H	8.056	0.020	1
182	1	40	LEU	HA	H	4.046	0.020	1
183	1	40	LEU	CA	C	57.197	0.3	1
184	1	40	LEU	N	N	121.512	0.3	1
185	1	41	ARG	H	H	9.024	0.020	1
186	1	41	ARG	HA	H	4.164	0.020	1
187	1	41	ARG	CA	C	59.722	0.3	1
188	1	41	ARG	N	N	120.479	0.3	1
189	1	42	SER	H	H	8.079	0.020	1
190	1	42	SER	HA	H	4.297	0.020	1
191	1	42	SER	CA	C	61.723	0.3	1
192	1	42	SER	N	N	116.872	0.3	1
193	1	43	TYR	H	H	7.908	0.020	1
194	1	43	TYR	HA	H	4.054	0.020	1
195	1	43	TYR	CA	C	61.316	0.3	1
196	1	43	TYR	N	N	123.464	0.3	1
197	1	44	PHE	H	H	8.279	0.020	1
198	1	44	PHE	HA	H	4.219	0.020	1
199	1	44	PHE	CA	C	62.364	0.3	1
200	1	44	PHE	N	N	116.929	0.3	1
201	1	45	ALA	H	H	8.599	0.020	1
202	1	45	ALA	HA	H	3.520	0.020	1
203	1	45	ALA	CA	C	55.480	0.3	1
204	1	45	ALA	N	N	126.265	0.3	1
205	1	46	ASP	H	H	7.943	0.020	1
206	1	46	ASP	HA	H	4.443	0.020	1
207	1	46	ASP	CA	C	56.712	0.3	1
208	1	46	ASP	N	N	120.168	0.3	1
209	1	47	LYS	H	H	7.212	0.020	1
210	1	47	LYS	HA	H	4.404	0.020	1
211	1	47	LYS	CA	C	55.776	0.3	1
212	1	47	LYS	N	N	116.578	0.3	1
213	1	48	GLY	H	H	7.867	0.020	1
214	1	48	GLY	HA2	H	4.159	0.020	2
215	1	48	GLY	HA3	H	3.660	0.020	2
216	1	48	GLY	CA	C	45.333	0.3	1
217	1	48	GLY	N	N	106.918	0.3	1
218	1	49	LEU	H	H	7.783	0.020	1
219	1	49	LEU	HA	H	4.627	0.020	1
220	1	49	LEU	CA	C	52.988	0.3	1
221	1	49	LEU	N	N	121.272	0.3	1
222	1	50	HIS	H	H	8.976	0.020	1
223	1	50	HIS	HA	H	4.455	0.020	1
224	1	50	HIS	CA	C	58.149	0.3	1
225	1	50	HIS	N	N	121.130	0.3	1
226	1	51	SER	H	H	7.731	0.020	1
227	1	51	SER	HA	H	4.829	0.020	1
228	1	51	SER	CA	C	56.408	0.3	1
229	1	51	SER	N	N	112.359	0.3	1
230	1	52	ILE	H	H	8.970	0.020	1
231	1	52	ILE	HA	H	3.762	0.020	1
232	1	52	ILE	CA	C	63.611	0.3	1
233	1	52	ILE	N	N	122.531	0.3	1
234	1	53	LYS	H	H	8.159	0.020	1
235	1	53	LYS	HA	H	3.864	0.020	1
236	1	53	LYS	CA	C	59.557	0.3	1
237	1	53	LYS	N	N	120.053	0.3	1
238	1	54	ASP	H	H	7.752	0.020	1
239	1	54	ASP	HA	H	4.373	0.020	1
240	1	54	ASP	CA	C	57.208	0.3	1
241	1	54	ASP	N	N	118.669	0.3	1
242	1	55	ILE	H	H	7.861	0.020	1
243	1	55	ILE	HA	H	3.414	0.020	1
244	1	55	ILE	CA	C	66.025	0.3	1
245	1	55	ILE	N	N	122.233	0.3	1
246	1	56	ILE	H	H	8.053	0.020	1
247	1	56	ILE	HA	H	3.178	0.020	1
248	1	56	ILE	N	N	118.188	0.3	1
249	1	57	ASN	H	H	8.318	0.020	1
250	1	57	ASN	HA	H	4.404	0.020	1
251	1	57	ASN	CA	C	55.982	0.3	1
252	1	57	ASN	N	N	116.066	0.3	1
253	1	58	LYS	H	H	7.921	0.020	1
254	1	58	LYS	HA	H	4.135	0.020	1
255	1	58	LYS	CA	C	57.849	0.3	1
256	1	58	LYS	N	N	122.644	0.3	1
257	1	59	ALA	H	H	7.440	0.020	1
258	1	59	ALA	HA	H	3.361	0.020	1
259	1	59	ALA	CA	C	55.798	0.3	1
260	1	59	ALA	N	N	121.314	0.3	1
261	1	60	LYS	H	H	8.155	0.020	1
262	1	60	LYS	HA	H	4.269	0.020	1
263	1	60	LYS	CA	C	59.076	0.3	1
264	1	60	LYS	N	N	117.594	0.3	1
265	1	61	GLN	H	H	8.558	0.020	1
266	1	61	GLN	HA	H	4.028	0.020	1
267	1	61	GLN	C	C	177.776	0.3	1
268	1	61	GLN	CA	C	58.720	0.3	1
269	1	61	GLN	N	N	122.177	0.3	1
270	1	62	ASP	H	H	8.090	0.020	1
271	1	62	ASP	HA	H	4.828	0.020	1
272	1	62	ASP	CA	C	54.869	0.3	1
273	1	62	ASP	N	N	118.541	0.3	1
274	1	63	GLY	H	H	7.718	0.020	1
275	1	63	GLY	HA2	H	4.027	0.020	2
276	1	63	GLY	HA3	H	3.656	0.020	2
277	1	63	GLY	CA	C	45.807	0.3	1
278	1	63	GLY	N	N	105.748	0.3	1
279	1	64	PHE	H	H	8.135	0.020	1
280	1	64	PHE	HA	H	4.505	0.020	1
281	1	64	PHE	CA	C	58.446	0.3	1
282	1	64	PHE	N	N	119.799	0.3	1
283	1	65	ASP	H	H	8.850	0.020	1
284	1	65	ASP	HA	H	4.678	0.020	1
285	1	65	ASP	CA	C	53.962	0.3	1
286	1	65	ASP	N	N	120.805	0.3	1
287	1	66	VAL	H	H	8.545	0.020	1
288	1	66	VAL	HA	H	4.674	0.020	1
289	1	66	VAL	C	C	177.225	0.3	1
290	1	66	VAL	CA	C	59.723	0.3	1
291	1	66	VAL	N	N	119.096	0.3	1
292	1	67	SER	H	H	8.616	0.020	1
293	1	67	SER	HA	H	4.108	0.020	1
294	1	67	SER	C	C	176.893	0.3	1
295	1	67	SER	CA	C	62.401	0.3	1
296	1	67	SER	N	N	121.366	0.3	1
297	1	68	LYS	H	H	8.244	0.020	1
298	1	68	LYS	HA	H	4.057	0.020	1
299	1	68	LYS	C	C	176.645	0.3	1
300	1	68	LYS	CA	C	57.840	0.3	1
301	1	68	LYS	N	N	120.182	0.3	1
302	1	69	TYR	H	H	7.538	0.020	1
303	1	69	TYR	HA	H	4.675	0.020	1
304	1	69	TYR	C	C	176.319	0.3	1
305	1	69	TYR	CA	C	56.307	0.3	1
306	1	69	TYR	N	N	117.146	0.3	1
307	1	70	GLU	H	H	7.439	0.020	1
308	1	70	GLU	HA	H	4.113	0.020	1
309	1	70	GLU	C	C	176.052	0.3	1
310	1	70	GLU	CA	C	57.858	0.3	1
311	1	70	GLU	N	N	119.102	0.3	1
312	1	71	HIS	H	H	7.431	0.020	1
313	1	71	HIS	HA	H	4.680	0.020	1
314	1	71	HIS	C	C	176.053	0.3	1
315	1	71	HIS	CA	C	42.505	0.3	1
316	1	71	HIS	N	N	118.042	0.3	1
317	1	72	VAL	H	H	7.679	0.020	1
318	1	72	VAL	HA	H	3.999	0.020	1
319	1	72	VAL	CA	C	62.844	0.3	1
320	1	72	VAL	N	N	121.639	0.3	1
321	1	73	LYS	H	H	7.895	0.020	1
322	1	73	LYS	HA	H	4.162	0.020	1
323	1	73	LYS	C	C	181.110	0.3	1
324	1	73	LYS	CA	C	57.638	0.3	1
325	1	73	LYS	N	N	130.493	0.3	1

Release date

2023-08-24

Citation

Staphylococcal peroxidase inhibitor (SPIN): Investigation of the inhibitory N-terminal domain via a stabilizing disulfide insertion
Fatehi, S., Mishra, N., Herdendorf, T.J., Prakash, O., Geisbrecht, B.V.
Arch. Biochem. Biophys. (2024), 758, 110060-110060, PubMed 38880318 , DOI 10.1016/j.abb.2024.110060 , Abstract

Related entities 1. SPIN-cys-aureus, : 1 : 5 : 6 entities Detail

Experiments performed 8 experiments Detail

#	Name	Isotope labeling	Type	Concentration
1	SPIN-cys-aureus	[U-100% 13C; U-100% 15N]		0.8 mM

#	Name	Isotope labeling	Type	Concentration
1	SPIN-cys-aureus	[U-100% 13C; U-100% 15N]		0.8 mM

#	Name	Isotope labeling	Type	Concentration
1	SPIN-cys-aureus	[U-100% 13C; U-100% 15N]		0.8 mM

#	Name	Isotope labeling	Type	Concentration
1	SPIN-cys-aureus	[U-100% 13C; U-100% 15N]		0.8 mM

#	Name	Isotope labeling	Type	Concentration
1	SPIN-cys-aureus	[U-100% 13C; U-100% 15N]		0.8 mM

#	Name	Isotope labeling	Type	Concentration
1	SPIN-cys-aureus	[U-100% 13C; U-100% 15N]		0.8 mM

#	Name	Isotope labeling	Type	Concentration
1	SPIN-cys-aureus	[U-100% 13C; U-100% 15N]		0.8 mM

#	Name	Isotope labeling	Type	Concentration
1	SPIN-cys-aureus	[U-100% 13C; U-100% 15N]		0.8 mM

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr52103_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	Error

Disulfide bonds

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
1:2:CYS:SG	1:12:CYS:SG	unknown, CA 55.498 ppm	unknown, CA 55.496 ppm	n/a

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

None

Non-standard residues

None

Content subtype: bmr52103_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	325		100.0 (chain: 1, length: 73)
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: 73, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 148
  - ¹³C chemical shifts: 104
  - ¹⁵N chemical shifts: 73
- Completeness of assignments
  - Entity_assemble_ID: 1
- Redox state of CYS
- 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	450	148	32.9
¹³C chemical shifts	335	104	31.0
¹⁵N chemical shifts	81	73	90.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	149	148	99.3
¹³C chemical shifts	146	104	71.2
¹⁵N chemical shifts	73	73	100.0

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Found 1 Document (0.484 seconds)

BMRB: 52103

Related entities 1. SPIN-cys-aureus, : 1 : 5 : 6 entities Detail

Experiments performed 8 experiments Detail

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Chemical shift validation 3 contents Detail