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BMRB: 31103

Solution structure for a putative Type I site-specific deoxyribonuclease from Neisseria gonorrhoeae (NCCP11945). Seattle Structural Genomics Center for Infectious Disease target NegoA.19201.a

Authors

Buchko, G.W., Seattle Structural Genomics Center for Infectious Disease (SSGCID)

Assembly

Type I site-specific deoxyribonuclease

Entity

1. Type I site-specific deoxyribonuclease (polymer, Thiol state: not present), 115 monomers, 14130.66 Da Detail

MAHHHHHHMF LDDVNVFLDD LNTNPITDEW YMSNFADKHI KILESYEAFD ILKQFVDYMI EEHDEKSEYE IMEILRQLKY QADTNEKFYT NTQKQKIVEL YKQEISQDIL NEIFR

Formula weight

14130.66 Da

Source organism

Neisseria gonorrhoeae NCCP11945

Exptl. method

solution NMR

Data set

assigned_chemical_shifts, spectral_peak_list

Chemcal Shifts

¹H: 646, ¹³C: 418, ¹⁵N: 97 assignments Detail

ID	Entity ID	Seq ID	Comp ID	Atom ID	Atom type	Val	Val err	Ambig. code
1	1	2	ALA	HA	H	4.00	0.02	1
2	1	2	ALA	HB1	H	1.41	0.02	1
3	1	2	ALA	HB2	H	1.41	0.02	1
4	1	2	ALA	HB3	H	1.41	0.02	1
5	1	2	ALA	CA	C	51.6	0.2	1
6	1	2	ALA	CB	C	19.4	0.2	1
7	1	13	ASP	HA	H	3.58	0.02	1
8	1	13	ASP	HB2	H	1.67	0.02	2
9	1	13	ASP	HB3	H	1.07	0.02	2
10	1	13	ASP	C	C	179.9	0.2	1
11	1	13	ASP	CA	C	57.5	0.2	1
12	1	13	ASP	CB	C	39.5	0.2	1
13	1	14	VAL	H	H	8.12	0.02	1
14	1	14	VAL	HA	H	3.25	0.02	1
15	1	14	VAL	HB	H	1.95	0.02	1
16	1	14	VAL	HG11	H	0.87	0.02	1
17	1	14	VAL	HG12	H	0.87	0.02	1
18	1	14	VAL	HG13	H	0.87	0.02	1
19	1	14	VAL	HG21	H	0.58	0.02	1
20	1	14	VAL	HG22	H	0.58	0.02	1
21	1	14	VAL	HG23	H	0.58	0.02	1
22	1	14	VAL	C	C	176.7	0.2	1
23	1	14	VAL	CA	C	67.0	0.2	1
24	1	14	VAL	CB	C	30.9	0.2	1
25	1	14	VAL	CG1	C	21.7	0.2	1
26	1	14	VAL	CG2	C	25.1	0.2	1
27	1	14	VAL	N	N	123.5	0.2	1
28	1	15	ASN	H	H	7.82	0.02	1
29	1	15	ASN	HA	H	4.33	0.02	1
30	1	15	ASN	HB2	H	3.17	0.02	2
31	1	15	ASN	HB3	H	2.80	0.02	2
32	1	15	ASN	C	C	177.9	0.2	1
33	1	15	ASN	CA	C	56.4	0.2	1
34	1	15	ASN	CB	C	37.9	0.2	1
35	1	15	ASN	N	N	119.3	0.2	1
36	1	16	VAL	H	H	7.95	0.02	1
37	1	16	VAL	HA	H	3.73	0.02	1
38	1	16	VAL	HB	H	2.16	0.02	1
39	1	16	VAL	HG11	H	1.04	0.02	1
40	1	16	VAL	HG12	H	1.04	0.02	1
41	1	16	VAL	HG13	H	1.04	0.02	1
42	1	16	VAL	HG21	H	1.15	0.02	1
43	1	16	VAL	HG22	H	1.15	0.02	1
44	1	16	VAL	HG23	H	1.15	0.02	1
45	1	16	VAL	C	C	177.8	0.2	1
46	1	16	VAL	CA	C	66.5	0.2	1
47	1	16	VAL	CB	C	32.2	0.2	1
48	1	16	VAL	CG1	C	22.2	0.2	1
49	1	16	VAL	CG2	C	21.9	0.2	1
50	1	16	VAL	N	N	120.6	0.2	1
51	1	17	PHE	H	H	7.75	0.02	1
52	1	17	PHE	HA	H	4.47	0.02	1
53	1	17	PHE	HB2	H	3.12	0.02	2
54	1	17	PHE	HB3	H	2.95	0.02	2
55	1	17	PHE	HD1	H	6.88	0.02	3
56	1	17	PHE	HD2	H	6.88	0.02	3
57	1	17	PHE	C	C	177.5	0.2	1
58	1	17	PHE	CA	C	59.9	0.2	1
59	1	17	PHE	CB	C	39.7	0.2	1
60	1	17	PHE	CD1	C	131.6	0.2	3
61	1	17	PHE	CD2	C	131.6	0.2	3
62	1	17	PHE	N	N	122.4	0.2	1
63	1	18	LEU	H	H	8.73	0.02	1
64	1	18	LEU	HA	H	3.70	0.02	1
65	1	18	LEU	HB2	H	1.88	0.02	2
66	1	18	LEU	HB3	H	1.39	0.02	2
67	1	18	LEU	HG	H	0.99	0.02	1
68	1	18	LEU	HD11	H	0.77	0.02	2
69	1	18	LEU	HD12	H	0.77	0.02	2
70	1	18	LEU	HD13	H	0.77	0.02	2
71	1	18	LEU	HD21	H	0.77	0.02	2
72	1	18	LEU	HD22	H	0.77	0.02	2
73	1	18	LEU	HD23	H	0.77	0.02	2
74	1	18	LEU	C	C	179.9	0.2	1
75	1	18	LEU	CA	C	57.4	0.2	1
76	1	18	LEU	CB	C	41.0	0.2	1
77	1	18	LEU	CG	C	26.7	0.2	1
78	1	18	LEU	CD1	C	22.2	0.2	2
79	1	18	LEU	CD2	C	22.2	0.2	2
80	1	18	LEU	N	N	118.7	0.2	1
81	1	19	ASP	H	H	8.36	0.02	1
82	1	19	ASP	HA	H	4.40	0.02	1
83	1	19	ASP	HB2	H	2.85	0.02	2
84	1	19	ASP	HB3	H	2.69	0.02	2
85	1	19	ASP	C	C	179.2	0.2	1
86	1	19	ASP	CA	C	57.3	0.2	1
87	1	19	ASP	CB	C	40.5	0.2	1
88	1	19	ASP	N	N	121.1	0.2	1
89	1	20	ASP	H	H	8.21	0.02	1
90	1	20	ASP	HA	H	4.39	0.02	1
91	1	20	ASP	HB2	H	2.85	0.02	2
92	1	20	ASP	HB3	H	2.75	0.02	2
93	1	20	ASP	C	C	178.3	0.2	1
94	1	20	ASP	CA	C	57.2	0.2	1
95	1	20	ASP	CB	C	40.9	0.2	1
96	1	20	ASP	N	N	121.8	0.2	1
97	1	21	LEU	H	H	7.68	0.02	1
98	1	21	LEU	HA	H	3.91	0.02	1
99	1	21	LEU	HB2	H	1.48	0.02	2
100	1	21	LEU	HB3	H	1.33	0.02	2
101	1	21	LEU	HG	H	1.39	0.02	1
102	1	21	LEU	HD11	H	0.47	0.02	1
103	1	21	LEU	HD12	H	0.47	0.02	1
104	1	21	LEU	HD13	H	0.47	0.02	1
105	1	21	LEU	HD21	H	0.54	0.02	1
106	1	21	LEU	HD22	H	0.54	0.02	1
107	1	21	LEU	HD23	H	0.54	0.02	1
108	1	21	LEU	C	C	178.5	0.2	1
109	1	21	LEU	CA	C	57.0	0.2	1
110	1	21	LEU	CB	C	41.7	0.2	1
111	1	21	LEU	CG	C	26.1	0.2	1
112	1	21	LEU	CD1	C	25.3	0.2	1
113	1	21	LEU	CD2	C	23.7	0.2	1
114	1	21	LEU	N	N	120.4	0.2	1
115	1	22	ASN	H	H	7.68	0.02	1
116	1	22	ASN	HA	H	4.52	0.02	1
117	1	22	ASN	HB2	H	2.82	0.02	2
118	1	22	ASN	HB3	H	2.82	0.02	2
119	1	22	ASN	HD21	H	7.65	0.02	2
120	1	22	ASN	HD22	H	6.88	0.02	2
121	1	22	ASN	C	C	176.5	0.2	1
122	1	22	ASN	CA	C	54.8	0.2	1
123	1	22	ASN	CB	C	39.3	0.2	1
124	1	22	ASN	N	N	115.0	0.2	1
125	1	22	ASN	ND2	N	114.4	0.2	1
126	1	23	THR	H	H	7.75	0.02	1
127	1	23	THR	HA	H	4.20	0.02	1
128	1	23	THR	HB	H	4.21	0.02	1
129	1	23	THR	HG21	H	1.21	0.02	1
130	1	23	THR	HG22	H	1.21	0.02	1
131	1	23	THR	HG23	H	1.21	0.02	1
132	1	23	THR	C	C	173.9	0.2	1
133	1	23	THR	CA	C	63.5	0.2	1
134	1	23	THR	CB	C	70.0	0.2	1
135	1	23	THR	CG2	C	21.7	0.2	1
136	1	23	THR	N	N	112.7	0.2	1
137	1	24	ASN	H	H	8.12	0.02	1
138	1	24	ASN	HA	H	5.08	0.02	1
139	1	24	ASN	HB2	H	2.69	0.02	2
140	1	24	ASN	HB3	H	1.93	0.02	2
141	1	24	ASN	HD21	H	7.80	0.02	2
142	1	24	ASN	HD22	H	6.86	0.02	2
143	1	24	ASN	CA	C	51.1	0.2	1
144	1	24	ASN	CB	C	39.5	0.2	1
145	1	24	ASN	N	N	121.8	0.2	1
146	1	24	ASN	ND2	N	115.4	0.2	1
147	1	25	PRO	HA	H	4.42	0.02	1
148	1	25	PRO	HB2	H	2.25	0.02	2
149	1	25	PRO	HB3	H	1.87	0.02	2
150	1	25	PRO	HG2	H	1.96	0.02	2
151	1	25	PRO	HG3	H	1.96	0.02	2
152	1	25	PRO	HD2	H	3.73	0.02	2
153	1	25	PRO	HD3	H	3.70	0.02	2
154	1	25	PRO	C	C	176.8	0.2	1
155	1	25	PRO	CA	C	63.4	0.2	1
156	1	25	PRO	CB	C	32.1	0.2	1
157	1	25	PRO	CG	C	27.2	0.2	1
158	1	25	PRO	CD	C	50.5	0.2	1
159	1	26	ILE	H	H	8.08	0.02	1
160	1	26	ILE	HA	H	4.12	0.02	1
161	1	26	ILE	HB	H	1.75	0.02	1
162	1	26	ILE	HG12	H	1.43	0.02	2
163	1	26	ILE	HG13	H	1.00	0.02	2
164	1	26	ILE	HG21	H	0.76	0.02	1
165	1	26	ILE	HG22	H	0.76	0.02	1
166	1	26	ILE	HG23	H	0.76	0.02	1
167	1	26	ILE	HD11	H	0.74	0.02	1
168	1	26	ILE	HD12	H	0.74	0.02	1
169	1	26	ILE	HD13	H	0.74	0.02	1
170	1	26	ILE	CA	C	60.9	0.2	1
171	1	26	ILE	CB	C	38.4	0.2	1
172	1	26	ILE	CG1	C	27.3	0.2	1
173	1	26	ILE	CG2	C	17.8	0.2	1
174	1	26	ILE	CD1	C	12.9	0.2	1
175	1	26	ILE	N	N	122.1	0.2	1
176	1	27	THR	H	H	8.38	0.02	1
177	1	27	THR	HA	H	4.33	0.02	1
178	1	27	THR	HB	H	4.13	0.02	1
179	1	27	THR	HG21	H	1.01	0.02	1
180	1	27	THR	HG22	H	1.01	0.02	1
181	1	27	THR	HG23	H	1.01	0.02	1
182	1	27	THR	C	C	174.1	0.2	1
183	1	27	THR	CA	C	61.4	0.2	1
184	1	27	THR	CB	C	69.8	0.2	1
185	1	27	THR	CG2	C	21.6	0.2	1
186	1	27	THR	N	N	119.3	0.2	1
187	1	28	ASP	H	H	8.06	0.02	1
188	1	28	ASP	HA	H	4.71	0.02	1
189	1	28	ASP	HB2	H	2.71	0.02	2
190	1	28	ASP	HB3	H	2.71	0.02	2
191	1	28	ASP	C	C	176.7	0.2	1
192	1	28	ASP	CA	C	53.5	0.2	1
193	1	28	ASP	CB	C	42.3	0.2	1
194	1	28	ASP	N	N	123.8	0.2	1
195	1	29	GLU	H	H	8.97	0.02	1
196	1	29	GLU	HA	H	4.15	0.02	1
197	1	29	GLU	HB2	H	1.74	0.02	2
198	1	29	GLU	HB3	H	1.62	0.02	2
199	1	29	GLU	C	C	177.2	0.2	1
200	1	29	GLU	CA	C	58.4	0.2	1
201	1	29	GLU	CB	C	29.3	0.2	1
202	1	29	GLU	N	N	123.3	0.2	1
203	1	30	TRP	H	H	8.41	0.02	1
204	1	30	TRP	HA	H	4.90	0.02	1
205	1	30	TRP	HB2	H	3.54	0.02	2
206	1	30	TRP	HB3	H	3.29	0.02	2
207	1	30	TRP	HD1	H	7.31	0.02	1
208	1	30	TRP	HE1	H	10.11	0.02	1
209	1	30	TRP	HZ2	H	7.47	0.02	1
210	1	30	TRP	HH2	H	7.22	0.02	1
211	1	30	TRP	C	C	176.9	0.2	1
212	1	30	TRP	CA	C	56.8	0.2	1
213	1	30	TRP	CB	C	28.3	0.2	1
214	1	30	TRP	CD1	C	127.1	0.2	1
215	1	30	TRP	CZ2	C	114.5	0.2	1
216	1	30	TRP	CH2	C	124.4	0.2	1
217	1	30	TRP	N	N	120.8	0.2	1
218	1	30	TRP	NE1	N	129.8	0.2	1
219	1	31	TYR	H	H	7.85	0.02	1
220	1	31	TYR	HA	H	4.49	0.02	1
221	1	31	TYR	HB2	H	3.56	0.02	2
222	1	31	TYR	HB3	H	3.30	0.02	2
223	1	31	TYR	HD1	H	7.40	0.02	3
224	1	31	TYR	HD2	H	7.40	0.02	3
225	1	31	TYR	HE1	H	6.96	0.02	3
226	1	31	TYR	HE2	H	6.96	0.02	3
227	1	31	TYR	C	C	177.8	0.2	1
228	1	31	TYR	CA	C	61.4	0.2	1
229	1	31	TYR	CB	C	37.6	0.2	1
230	1	31	TYR	CD1	C	133.5	0.2	3
231	1	31	TYR	CD2	C	133.5	0.2	3
232	1	31	TYR	CE1	C	118.3	0.2	3
233	1	31	TYR	CE2	C	118.3	0.2	3
234	1	31	TYR	N	N	120.7	0.2	1
235	1	32	MET	H	H	7.67	0.02	1
236	1	32	MET	HA	H	4.68	0.02	1
237	1	32	MET	HB2	H	2.03	0.02	2
238	1	32	MET	HB3	H	1.72	0.02	2
239	1	32	MET	HG2	H	2.34	0.02	2
240	1	32	MET	HG3	H	2.34	0.02	2
241	1	32	MET	HE1	H	1.98	0.02	1
242	1	32	MET	HE2	H	1.98	0.02	1
243	1	32	MET	HE3	H	1.98	0.02	1
244	1	32	MET	C	C	178.6	0.2	1
245	1	32	MET	CA	C	56.2	0.2	1
246	1	32	MET	CB	C	31.5	0.2	1
247	1	32	MET	CG	C	31.6	0.2	1
248	1	32	MET	CE	C	17.2	0.2	1
249	1	32	MET	N	N	123.3	0.2	1
250	1	33	SER	H	H	8.14	0.02	1
251	1	33	SER	HA	H	4.22	0.02	1
252	1	33	SER	HB2	H	4.05	0.02	2
253	1	33	SER	HB3	H	4.05	0.02	2
254	1	33	SER	C	C	176.9	0.2	1
255	1	33	SER	CA	C	61.6	0.2	1
256	1	33	SER	CB	C	62.4	0.2	1
257	1	33	SER	N	N	118.7	0.2	1
258	1	34	ASN	H	H	8.86	0.02	1
259	1	34	ASN	HA	H	4.49	0.02	1
260	1	34	ASN	HB2	H	2.84	0.02	2
261	1	34	ASN	HB3	H	2.84	0.02	2
262	1	34	ASN	HD21	H	8.11	0.02	2
263	1	34	ASN	HD22	H	7.07	0.02	2
264	1	34	ASN	C	C	177.5	0.2	1
265	1	34	ASN	CA	C	56.3	0.2	1
266	1	34	ASN	CB	C	38.0	0.2	1
267	1	34	ASN	N	N	120.6	0.2	1
268	1	34	ASN	ND2	N	114.5	0.2	1
269	1	35	PHE	H	H	7.76	0.02	1
270	1	35	PHE	HA	H	4.09	0.02	1
271	1	35	PHE	HB2	H	2.81	0.02	2
272	1	35	PHE	HB3	H	2.81	0.02	2
273	1	35	PHE	HD1	H	6.52	0.02	3
274	1	35	PHE	HD2	H	6.52	0.02	3
275	1	35	PHE	C	C	178.1	0.2	1
276	1	35	PHE	CA	C	62.4	0.2	1
277	1	35	PHE	CB	C	38.9	0.2	1
278	1	35	PHE	CD1	C	131.1	0.2	3
279	1	35	PHE	CD2	C	131.1	0.2	3
280	1	35	PHE	N	N	121.0	0.2	1
281	1	36	ALA	H	H	8.53	0.02	1
282	1	36	ALA	HA	H	3.74	0.02	1
283	1	36	ALA	HB1	H	1.54	0.02	1
284	1	36	ALA	HB2	H	1.54	0.02	1
285	1	36	ALA	HB3	H	1.54	0.02	1
286	1	36	ALA	C	C	180.4	0.2	1
287	1	36	ALA	CA	C	55.3	0.2	1
288	1	36	ALA	CB	C	17.9	0.2	1
289	1	36	ALA	N	N	122.5	0.2	1
290	1	37	ASP	H	H	9.01	0.02	1
291	1	37	ASP	HA	H	4.20	0.02	1
292	1	37	ASP	HB2	H	2.83	0.02	2
293	1	37	ASP	HB3	H	2.54	0.02	2
294	1	37	ASP	CA	C	58.0	0.2	1
295	1	37	ASP	CB	C	40.6	0.2	1
296	1	37	ASP	N	N	122.5	0.2	1
297	1	41	LYS	C	C	175.9	0.2	1
298	1	42	ILE	H	H	6.10	0.02	1
299	1	42	ILE	HA	H	4.14	0.02	1
300	1	42	ILE	HB	H	2.05	0.02	1
301	1	42	ILE	HG12	H	0.90	0.02	2
302	1	42	ILE	HG13	H	0.63	0.02	2
303	1	42	ILE	HG21	H	0.82	0.02	1
304	1	42	ILE	HG22	H	0.82	0.02	1
305	1	42	ILE	HG23	H	0.82	0.02	1
306	1	42	ILE	HD11	H	0.75	0.02	1
307	1	42	ILE	HD12	H	0.75	0.02	1
308	1	42	ILE	HD13	H	0.75	0.02	1
309	1	42	ILE	C	C	176.3	0.2	1
310	1	42	ILE	CA	C	60.4	0.2	1
311	1	42	ILE	CB	C	37.8	0.2	1
312	1	42	ILE	CG1	C	26.4	0.2	1
313	1	42	ILE	CG2	C	18.7	0.2	1
314	1	42	ILE	CD1	C	14.5	0.2	1
315	1	42	ILE	N	N	125.2	0.2	1
316	1	43	LEU	H	H	7.42	0.02	1
317	1	43	LEU	HA	H	4.23	0.02	1
318	1	43	LEU	HB2	H	1.74	0.02	2
319	1	43	LEU	HB3	H	1.26	0.02	2
320	1	43	LEU	HG	H	1.57	0.02	1
321	1	43	LEU	HD11	H	0.56	0.02	1
322	1	43	LEU	HD12	H	0.56	0.02	1
323	1	43	LEU	HD13	H	0.56	0.02	1
324	1	43	LEU	HD21	H	0.67	0.02	1
325	1	43	LEU	HD22	H	0.67	0.02	1
326	1	43	LEU	HD23	H	0.67	0.02	1
327	1	43	LEU	C	C	178.5	0.2	1
328	1	43	LEU	CA	C	54.2	0.2	1
329	1	43	LEU	CB	C	43.1	0.2	1
330	1	43	LEU	CG	C	26.4	0.2	1
331	1	43	LEU	CD1	C	26.7	0.2	1
332	1	43	LEU	CD2	C	21.9	0.2	1
333	1	43	LEU	N	N	122.9	0.2	1
334	1	44	GLU	H	H	9.16	0.02	1
335	1	44	GLU	HA	H	4.36	0.02	1
336	1	44	GLU	HB2	H	1.99	0.02	2
337	1	44	GLU	HB3	H	1.34	0.02	2
338	1	44	GLU	HG2	H	2.48	0.02	2
339	1	44	GLU	HG3	H	2.38	0.02	2
340	1	44	GLU	C	C	178.8	0.2	1
341	1	44	GLU	CA	C	55.9	0.2	1
342	1	44	GLU	CB	C	30.4	0.2	1
343	1	44	GLU	CG	C	36.0	0.2	1
344	1	44	GLU	N	N	122.9	0.2	1
345	1	45	SER	H	H	9.41	0.02	1
346	1	45	SER	HA	H	4.20	0.02	1
347	1	45	SER	HB2	H	4.05	0.02	2
348	1	45	SER	HB3	H	4.05	0.02	2
349	1	45	SER	C	C	177.2	0.2	1
350	1	45	SER	CA	C	61.9	0.2	1
351	1	45	SER	CB	C	61.7	0.2	1
352	1	45	SER	N	N	121.8	0.2	1
353	1	46	TYR	H	H	7.57	0.02	1
354	1	46	TYR	HA	H	4.52	0.02	1
355	1	46	TYR	HB2	H	3.25	0.02	2
356	1	46	TYR	HB3	H	3.13	0.02	2
357	1	46	TYR	HD1	H	7.22	0.02	3
358	1	46	TYR	HD2	H	7.22	0.02	3
359	1	46	TYR	HE1	H	6.94	0.02	3
360	1	46	TYR	HE2	H	6.94	0.02	3
361	1	46	TYR	C	C	177.9	0.2	1
362	1	46	TYR	CA	C	59.4	0.2	1
363	1	46	TYR	CB	C	36.6	0.2	1
364	1	46	TYR	CD1	C	133.5	0.2	3
365	1	46	TYR	CD2	C	133.5	0.2	3
366	1	46	TYR	CE1	C	118.4	0.2	3
367	1	46	TYR	CE2	C	118.4	0.2	3
368	1	46	TYR	N	N	118.5	0.2	1
369	1	47	GLU	H	H	6.44	0.02	1
370	1	47	GLU	HA	H	4.21	0.02	1
371	1	47	GLU	HB2	H	2.07	0.02	2
372	1	47	GLU	HB3	H	1.89	0.02	2
373	1	47	GLU	HG2	H	2.18	0.02	2
374	1	47	GLU	HG3	H	2.06	0.02	2
375	1	47	GLU	C	C	178.6	0.2	1
376	1	47	GLU	CA	C	58.1	0.2	1
377	1	47	GLU	CB	C	30.4	0.2	1
378	1	47	GLU	CG	C	36.6	0.2	1
379	1	47	GLU	N	N	124.3	0.2	1
380	1	48	ALA	H	H	8.20	0.02	1
381	1	48	ALA	HA	H	3.66	0.02	1
382	1	48	ALA	HB1	H	1.17	0.02	1
383	1	48	ALA	HB2	H	1.17	0.02	1
384	1	48	ALA	HB3	H	1.17	0.02	1
385	1	48	ALA	C	C	178.1	0.2	1
386	1	48	ALA	CA	C	54.9	0.2	1
387	1	48	ALA	CB	C	16.8	0.2	1
388	1	48	ALA	N	N	120.7	0.2	1
389	1	49	PHE	H	H	8.27	0.02	1
390	1	49	PHE	HA	H	4.00	0.02	1
391	1	49	PHE	HB2	H	3.23	0.02	2
392	1	49	PHE	HB3	H	3.17	0.02	2
393	1	49	PHE	HD1	H	7.16	0.02	3
394	1	49	PHE	HD2	H	7.16	0.02	3
395	1	49	PHE	HE1	H	7.32	0.02	3
396	1	49	PHE	HE2	H	7.32	0.02	3
397	1	49	PHE	C	C	175.7	0.2	1
398	1	49	PHE	CA	C	61.5	0.2	1
399	1	49	PHE	CB	C	39.0	0.2	1
400	1	49	PHE	CD1	C	131.2	0.2	3
401	1	49	PHE	CD2	C	131.2	0.2	3
402	1	49	PHE	CE1	C	131.1	0.2	3
403	1	49	PHE	CE2	C	131.1	0.2	3
404	1	49	PHE	N	N	118.2	0.2	1
405	1	50	ASP	H	H	7.48	0.02	1
406	1	50	ASP	HA	H	4.29	0.02	1
407	1	50	ASP	HB2	H	2.86	0.02	2
408	1	50	ASP	HB3	H	2.79	0.02	2
409	1	50	ASP	C	C	179.7	0.2	1
410	1	50	ASP	CA	C	57.7	0.2	1
411	1	50	ASP	CB	C	41.2	0.2	1
412	1	50	ASP	N	N	118.7	0.2	1
413	1	51	ILE	H	H	7.98	0.02	1
414	1	51	ILE	HA	H	3.23	0.02	1
415	1	51	ILE	HB	H	1.23	0.02	1
416	1	51	ILE	HG12	H	1.45	0.02	2
417	1	51	ILE	HG13	H	1.45	0.02	2
418	1	51	ILE	HG21	H	0.05	0.02	1
419	1	51	ILE	HG22	H	0.05	0.02	1
420	1	51	ILE	HG23	H	0.05	0.02	1
421	1	51	ILE	HD11	H	0.33	0.02	1
422	1	51	ILE	HD12	H	0.33	0.02	1
423	1	51	ILE	HD13	H	0.33	0.02	1
424	1	51	ILE	C	C	177.5	0.2	1
425	1	51	ILE	CA	C	65.4	0.2	1
426	1	51	ILE	CB	C	37.7	0.2	1
427	1	51	ILE	CG1	C	29.9	0.2	1
428	1	51	ILE	CG2	C	19.2	0.2	1
429	1	51	ILE	CD1	C	15.2	0.2	1
430	1	51	ILE	N	N	120.0	0.2	1
431	1	52	LEU	H	H	8.58	0.02	1
432	1	52	LEU	HA	H	3.67	0.02	1
433	1	52	LEU	HB2	H	1.53	0.02	2
434	1	52	LEU	HB3	H	1.34	0.02	2
435	1	52	LEU	HG	H	0.96	0.02	1
436	1	52	LEU	HD11	H	0.25	0.02	1
437	1	52	LEU	HD12	H	0.25	0.02	1
438	1	52	LEU	HD13	H	0.25	0.02	1
439	1	52	LEU	HD21	H	-0.02	0.02	1
440	1	52	LEU	HD22	H	-0.02	0.02	1
441	1	52	LEU	HD23	H	-0.02	0.02	1
442	1	52	LEU	CA	C	58.4	0.2	1
443	1	52	LEU	CB	C	41.5	0.2	1
444	1	52	LEU	CG	C	26.3	0.2	1
445	1	52	LEU	CD1	C	23.8	0.2	1
446	1	52	LEU	CD2	C	25.4	0.2	1
447	1	52	LEU	N	N	123.9	0.2	1
448	1	53	LYS	C	C	180.3	0.2	1
449	1	53	LYS	CA	C	60.3	0.2	1
450	1	54	GLN	H	H	7.35	0.02	1
451	1	54	GLN	HA	H	4.44	0.02	1
452	1	54	GLN	HB2	H	2.34	0.02	2
453	1	54	GLN	HB3	H	2.12	0.02	2
454	1	54	GLN	HG2	H	2.58	0.02	2
455	1	54	GLN	HG3	H	2.43	0.02	2
456	1	54	GLN	HE21	H	7.33	0.02	2
457	1	54	GLN	HE22	H	6.90	0.02	2
458	1	54	GLN	C	C	178.8	0.2	1
459	1	54	GLN	CA	C	58.0	0.2	1
460	1	54	GLN	CB	C	29.3	0.2	1
461	1	54	GLN	CG	C	34.3	0.2	1
462	1	54	GLN	N	N	117.3	0.2	1
463	1	54	GLN	NE2	N	112.2	0.2	1
464	1	55	PHE	H	H	9.67	0.02	1
465	1	55	PHE	HA	H	4.18	0.02	1
466	1	55	PHE	HB2	H	3.05	0.02	2
467	1	55	PHE	HB3	H	3.05	0.02	2
468	1	55	PHE	HD1	H	6.91	0.02	3
469	1	55	PHE	HD2	H	6.91	0.02	3
470	1	55	PHE	C	C	176.5	0.2	1
471	1	55	PHE	CA	C	61.2	0.2	1
472	1	55	PHE	CB	C	40.2	0.2	1
473	1	55	PHE	CD1	C	130.5	0.2	3
474	1	55	PHE	CD2	C	130.5	0.2	3
475	1	55	PHE	N	N	124.9	0.2	1
476	1	56	VAL	H	H	7.83	0.02	1
477	1	56	VAL	HA	H	3.78	0.02	1
478	1	56	VAL	HB	H	2.33	0.02	1
479	1	56	VAL	HG11	H	1.09	0.02	1
480	1	56	VAL	HG12	H	1.09	0.02	1
481	1	56	VAL	HG13	H	1.09	0.02	1
482	1	56	VAL	HG21	H	1.51	0.02	1
483	1	56	VAL	HG22	H	1.51	0.02	1
484	1	56	VAL	HG23	H	1.51	0.02	1
485	1	56	VAL	C	C	176.6	0.2	1
486	1	56	VAL	CA	C	67.0	0.2	1
487	1	56	VAL	CB	C	31.7	0.2	1
488	1	56	VAL	CG1	C	22.6	0.2	2
489	1	56	VAL	CG2	C	22.9	0.2	2
490	1	56	VAL	N	N	117.7	0.2	1
491	1	57	ASP	H	H	6.88	0.02	1
492	1	57	ASP	HA	H	4.73	0.02	1
493	1	57	ASP	HB2	H	2.73	0.02	2
494	1	57	ASP	HB3	H	2.68	0.02	2
495	1	57	ASP	C	C	178.8	0.2	1
496	1	57	ASP	CA	C	57.6	0.2	1
497	1	57	ASP	CB	C	40.7	0.2	1
498	1	57	ASP	N	N	116.6	0.2	1
499	1	58	TYR	H	H	7.51	0.02	1
500	1	58	TYR	HA	H	4.00	0.02	1
501	1	58	TYR	HB2	H	3.01	0.02	2
502	1	58	TYR	HB3	H	2.77	0.02	2
503	1	58	TYR	HD1	H	6.23	0.02	3
504	1	58	TYR	HD2	H	6.23	0.0	3
505	1	58	TYR	HE1	H	6.48	0.02	3
506	1	58	TYR	HE2	H	6.48	0.02	3
507	1	58	TYR	C	C	176.4	0.2	1
508	1	58	TYR	CA	C	61.8	0.2	1
509	1	58	TYR	CB	C	38.3	0.2	1
510	1	58	TYR	CD1	C	132.8	0.2	3
511	1	58	TYR	CD2	C	132.8	0.2	3
512	1	58	TYR	CE1	C	117.3	0.2	3
513	1	58	TYR	CE2	C	117.3	0.2	3
514	1	58	TYR	N	N	123.1	0.2	1
515	1	59	MET	H	H	8.54	0.02	1
516	1	59	MET	HA	H	3.49	0.02	1
517	1	59	MET	HB2	H	2.41	0.02	2
518	1	59	MET	HB3	H	1.82	0.02	2
519	1	59	MET	HG2	H	2.39	0.02	2
520	1	59	MET	HG3	H	2.24	0.02	2
521	1	59	MET	HE1	H	1.55	0.02	1
522	1	59	MET	HE2	H	1.55	0.02	1
523	1	59	MET	HE3	H	1.55	0.02	1
524	1	59	MET	C	C	179.0	0.2	1
525	1	59	MET	CA	C	58.9	0.2	1
526	1	59	MET	CB	C	33.3	0.2	1
527	1	59	MET	CE	C	16.4	0.2	1
528	1	59	MET	N	N	117.1	0.2	1
529	1	60	ILE	H	H	7.26	0.02	1
530	1	60	ILE	HA	H	3.69	0.02	1
531	1	60	ILE	HB	H	2.02	0.02	1
532	1	60	ILE	HG21	H	0.89	0.02	1
533	1	60	ILE	HG22	H	0.89	0.02	1
534	1	60	ILE	HG23	H	0.89	0.02	1
535	1	60	ILE	HD11	H	1.07	0.02	1
536	1	60	ILE	HD12	H	1.07	0.02	1
537	1	60	ILE	HD13	H	1.07	0.02	1
538	1	60	ILE	C	C	176.7	0.2	1
539	1	60	ILE	CA	C	64.4	0.2	1
540	1	60	ILE	CB	C	39.2	0.2	1
541	1	60	ILE	CG2	C	17.6	0.2	1
542	1	60	ILE	CD1	C	14.1	0.2	1
543	1	60	ILE	N	N	119.9	0.2	1
544	1	61	GLU	H	H	8.01	0.02	1
545	1	61	GLU	HA	H	4.04	0.02	1
546	1	61	GLU	HB2	H	1.98	0.02	2
547	1	61	GLU	HB3	H	1.98	0.02	2
548	1	61	GLU	HG2	H	2.41	0.02	2
549	1	61	GLU	HG3	H	2.26	0.02	2
550	1	61	GLU	C	C	178.5	0.2	1
551	1	61	GLU	CA	C	58.4	0.2	1
552	1	61	GLU	CB	C	30.7	0.2	1
553	1	61	GLU	CG	C	36.1	0.2	1
554	1	61	GLU	N	N	119.3	0.2	1
555	1	62	GLU	H	H	8.35	0.02	1
556	1	62	GLU	HA	H	4.49	0.02	1
557	1	62	GLU	HB2	H	1.93	0.02	2
558	1	62	GLU	HB3	H	0.74	0.02	2
559	1	62	GLU	HG2	H	1.69	0.02	2
560	1	62	GLU	HG3	H	1.69	0.02	2
561	1	62	GLU	C	C	175.2	0.2	1
562	1	62	GLU	CA	C	54.6	0.2	1
563	1	62	GLU	CB	C	27.6	0.2	1
564	1	62	GLU	CG	C	35.2	0.2	1
565	1	62	GLU	N	N	115.9	0.2	1
566	1	63	HIS	H	H	6.79	0.02	1
567	1	63	HIS	HA	H	3.95	0.02	1
568	1	63	HIS	HB2	H	3.29	0.02	2
569	1	63	HIS	HB3	H	2.86	0.02	2
570	1	63	HIS	CA	C	59.1	0.2	1
571	1	63	HIS	CB	C	29.1	0.2	1
572	1	63	HIS	N	N	118.1	0.2	1
573	1	64	ASP	HA	H	4.31	0.02	1
574	1	64	ASP	HB2	H	2.59	0.02	2
575	1	64	ASP	HB3	H	2.48	0.02	2
576	1	64	ASP	C	C	176.1	0.2	1
577	1	64	ASP	CA	C	53.1	0.2	1
578	1	64	ASP	CB	C	43.6	0.2	1
579	1	65	GLU	HA	H	4.01	0.02	1
580	1	65	GLU	HB2	H	2.10	0.02	2
581	1	65	GLU	HB3	H	2.04	0.02	2
582	1	65	GLU	HG2	H	2.36	0.02	2
583	1	65	GLU	HG3	H	2.36	0.02	2
584	1	65	GLU	C	C	177.9	0.2	1
585	1	65	GLU	CA	C	59.5	0.2	1
586	1	65	GLU	CB	C	29.8	0.2	1
587	1	65	GLU	CG	C	36.4	0.2	1
588	1	66	LYS	C	C	177.7	0.2	1
589	1	66	LYS	CA	C	58.0	0.2	1
590	1	66	LYS	CB	C	31.9	0.2	1
591	1	67	SER	H	H	7.60	0.02	1
592	1	67	SER	HA	H	5.21	0.02	1
593	1	67	SER	HB2	H	4.10	0.02	2
594	1	67	SER	HB3	H	3.92	0.02	2
595	1	67	SER	C	C	173.9	0.2	1
596	1	67	SER	CA	C	56.8	0.2	1
597	1	67	SER	CB	C	64.3	0.2	1
598	1	67	SER	N	N	113.8	0.2	1
599	1	68	GLU	H	H	7.33	0.02	1
600	1	68	GLU	HA	H	4.00	0.02	1
601	1	68	GLU	HB2	H	2.28	0.02	2
602	1	68	GLU	HB3	H	2.12	0.02	2
603	1	68	GLU	HG2	H	2.78	0.02	2
604	1	68	GLU	HG3	H	2.23	0.02	2
605	1	68	GLU	C	C	177.6	0.2	1
606	1	68	GLU	CA	C	62.0	0.2	1
607	1	68	GLU	CB	C	30.1	0.2	1
608	1	68	GLU	CG	C	38.1	0.2	1
609	1	68	GLU	N	N	121.7	0.2	1
610	1	69	TYR	H	H	8.77	0.02	1
611	1	69	TYR	HA	H	4.17	0.02	1
612	1	69	TYR	HB2	H	3.26	0.02	2
613	1	69	TYR	HB3	H	2.84	0.02	2
614	1	69	TYR	HD1	H	7.07	0.02	3
615	1	69	TYR	HD2	H	7.07	0.02	3
616	1	69	TYR	HE1	H	6.81	0.02	3
617	1	69	TYR	HE2	H	6.81	0.02	3
618	1	69	TYR	C	C	176.0	0.2	1
619	1	69	TYR	CA	C	61.4	0.2	1
620	1	69	TYR	CB	C	37.9	0.2	1
621	1	69	TYR	CD1	C	133.1	0.2	3
622	1	69	TYR	CD2	C	133.1	0.2	3
623	1	69	TYR	CE1	C	118.2	0.2	3
624	1	69	TYR	CE2	C	118.2	0.2	3
625	1	69	TYR	N	N	117.1	0.2	1
626	1	70	GLU	H	H	8.75	0.02	1
627	1	70	GLU	HA	H	3.63	0.02	1
628	1	70	GLU	HB2	H	2.36	0.02	2
629	1	70	GLU	HB3	H	1.68	0.02	2
630	1	70	GLU	HG2	H	2.66	0.02	2
631	1	70	GLU	HG3	H	2.66	0.02	2
632	1	70	GLU	C	C	178.7	0.2	1
633	1	70	GLU	CA	C	61.8	0.2	1
634	1	70	GLU	CB	C	28.7	0.2	1
635	1	70	GLU	CG	C	39.3	0.2	1
636	1	70	GLU	N	N	119.7	0.2	1
637	1	71	ILE	H	H	8.32	0.02	1
638	1	71	ILE	HA	H	3.80	0.02	1
639	1	71	ILE	HB	H	2.23	0.02	1
640	1	71	ILE	HG21	H	1.27	0.02	1
641	1	71	ILE	HG22	H	1.27	0.02	1
642	1	71	ILE	HG23	H	1.27	0.02	1
643	1	71	ILE	HD11	H	1.05	0.02	1
644	1	71	ILE	HD12	H	1.05	0.02	1
645	1	71	ILE	HD13	H	1.05	0.02	1
646	1	71	ILE	C	C	177.7	0.2	1
647	1	71	ILE	CA	C	65.9	0.2	1
648	1	71	ILE	CB	C	37.9	0.2	1
649	1	71	ILE	CG2	C	18.8	0.2	1
650	1	71	ILE	CD1	C	12.7	0.2	1
651	1	71	ILE	N	N	118.2	0.2	1
652	1	72	MET	H	H	8.23	0.02	1
653	1	72	MET	HA	H	4.40	0.02	1
654	1	72	MET	HB2	H	1.91	0.02	2
655	1	72	MET	HB3	H	1.91	0.02	2
656	1	72	MET	HG2	H	2.99	0.02	2
657	1	72	MET	HG3	H	2.81	0.02	2
658	1	72	MET	HE1	H	1.69	0.02	1
659	1	72	MET	HE2	H	1.69	0.02	1
660	1	72	MET	HE3	H	1.69	0.02	1
661	1	72	MET	C	C	178.1	0.2	1
662	1	72	MET	CA	C	56.6	0.2	1
663	1	72	MET	CB	C	30.6	0.2	1
664	1	72	MET	CG	C	32.8	0.2	1
665	1	72	MET	CE	C	17.4	0.2	1
666	1	72	MET	N	N	118.5	0.2	1
667	1	73	GLU	H	H	8.58	0.02	1
668	1	73	GLU	HA	H	4.27	0.02	1
669	1	73	GLU	HB2	H	1.74	0.02	2
670	1	73	GLU	HB3	H	1.74	0.02	2
671	1	73	GLU	HG2	H	2.11	0.02	2
672	1	73	GLU	HG3	H	1.96	0.02	2
673	1	73	GLU	C	C	179.2	0.2	1
674	1	73	GLU	CA	C	58.1	0.2	1
675	1	73	GLU	CB	C	29.0	0.2	1
676	1	73	GLU	CG	C	35.6	0.2	1
677	1	73	GLU	N	N	121.8	0.2	1
678	1	74	ILE	H	H	8.29	0.02	1
679	1	74	ILE	HA	H	3.27	0.02	1
680	1	74	ILE	HB	H	1.99	0.02	1
681	1	74	ILE	HG12	H	1.96	0.02	2
682	1	74	ILE	HG13	H	0.54	0.02	2
683	1	74	ILE	HG21	H	0.43	0.02	1
684	1	74	ILE	HG22	H	0.43	0.02	1
685	1	74	ILE	HG23	H	0.43	0.02	1
686	1	74	ILE	HD11	H	0.54	0.02	1
687	1	74	ILE	HD12	H	0.54	0.02	1
688	1	74	ILE	HD13	H	0.54	0.02	1
689	1	74	ILE	C	C	177.1	0.2	1
690	1	74	ILE	CA	C	66.7	0.2	1
691	1	74	ILE	CB	C	37.1	0.2	1
692	1	74	ILE	CG1	C	30.6	0.2	1
693	1	74	ILE	CG2	C	18.1	0.2	1
694	1	74	ILE	CD1	C	13.9	0.2	1
695	1	74	ILE	N	N	122.2	0.2	1
696	1	75	LEU	H	H	8.12	0.02	1
697	1	75	LEU	HA	H	3.56	0.02	1
698	1	75	LEU	HB2	H	2.41	0.02	2
699	1	75	LEU	HB3	H	1.95	0.02	2
700	1	75	LEU	HG	H	0.98	0.02	1
701	1	75	LEU	HD11	H	0.98	0.02	2
702	1	75	LEU	HD12	H	0.98	0.02	2
703	1	75	LEU	HD13	H	0.98	0.02	2
704	1	75	LEU	HD21	H	0.98	0.02	2
705	1	75	LEU	HD22	H	0.98	0.02	2
706	1	75	LEU	HD23	H	0.98	0.02	2
707	1	75	LEU	C	C	177.5	0.2	1
708	1	75	LEU	CA	C	58.6	0.2	1
709	1	75	LEU	CB	C	40.2	0.2	1
710	1	75	LEU	CG	C	27.1	0.2	1
711	1	75	LEU	CD1	C	23.5	0.2	2
712	1	75	LEU	CD2	C	23.5	0.2	2
713	1	75	LEU	N	N	120.9	0.2	1
714	1	76	ARG	H	H	8.31	0.02	1
715	1	76	ARG	HA	H	3.47	0.02	1
716	1	76	ARG	HB2	H	2.06	0.02	2
717	1	76	ARG	HB3	H	1.63	0.02	2
718	1	76	ARG	HG2	H	1.28	0.02	2
719	1	76	ARG	HG3	H	1.22	0.02	2
720	1	76	ARG	HD2	H	3.39	0.02	2
721	1	76	ARG	HD3	H	3.00	0.02	2
722	1	76	ARG	C	C	177.6	0.2	1
723	1	76	ARG	CA	C	60.0	0.2	1
724	1	76	ARG	CB	C	30.6	0.2	1
725	1	76	ARG	CG	C	26.4	0.2	1
726	1	76	ARG	CD	C	44.4	0.2	1
727	1	76	ARG	N	N	118.8	0.2	1
728	1	77	GLN	H	H	8.40	0.02	1
729	1	77	GLN	HA	H	3.92	0.02	1
730	1	77	GLN	HB2	H	2.15	0.02	2
731	1	77	GLN	HB3	H	1.93	0.02	2
732	1	77	GLN	HG2	H	2.66	0.02	2
733	1	77	GLN	HG3	H	2.31	0.02	2
734	1	77	GLN	HE21	H	7.87	0.02	2
735	1	77	GLN	HE22	H	6.72	0.02	2
736	1	77	GLN	CA	C	58.4	0.2	1
737	1	77	GLN	CB	C	27.9	0.2	1
738	1	77	GLN	CG	C	33.3	0.2	1
739	1	77	GLN	CD	C	180.2	0.2	1
740	1	77	GLN	N	N	116.7	0.2	1
741	1	77	GLN	NE2	N	113.2	0.2	1
742	1	78	LEU	H	H	8.81	0.02	1
743	1	78	LEU	HA	H	3.63	0.02	1
744	1	78	LEU	HB2	H	1.82	0.02	2
745	1	78	LEU	HB3	H	0.84	0.02	2
746	1	78	LEU	HD11	H	0.02	0.02	1
747	1	78	LEU	HD12	H	0.02	0.02	1
748	1	78	LEU	HD13	H	0.02	0.02	1
749	1	78	LEU	HD21	H	0.14	0.02	1
750	1	78	LEU	HD22	H	0.14	0.02	1
751	1	78	LEU	HD23	H	0.14	0.02	1
752	1	78	LEU	CA	C	57.9	0.2	1
753	1	78	LEU	CB	C	43.6	0.2	1
754	1	78	LEU	CG	C	26.6	0.2	1
755	1	78	LEU	CD1	C	25.8	0.2	1
756	1	78	LEU	CD2	C	22.7	0.2	1
757	1	78	LEU	N	N	123.6	0.2	1
758	1	79	LYS	C	C	180.0	0.2	1
759	1	80	TYR	H	H	8.31	0.02	1
760	1	80	TYR	HA	H	4.37	0.02	1
761	1	80	TYR	HB2	H	3.15	0.02	2
762	1	80	TYR	HB3	H	3.10	0.02	2
763	1	80	TYR	HD1	H	7.06	0.02	3
764	1	80	TYR	HD2	H	7.06	0.02	3
765	1	80	TYR	HE1	H	6.77	0.02	3
766	1	80	TYR	HE2	H	6.77	0.02	3
767	1	80	TYR	C	C	178.9	0.2	1
768	1	80	TYR	CA	C	59.5	0.2	1
769	1	80	TYR	CB	C	36.7	0.2	1
770	1	80	TYR	CD1	C	131.7	0.2	3
771	1	80	TYR	CD2	C	131.7	0.2	3
772	1	80	TYR	CE1	C	117.8	0.2	3
773	1	80	TYR	CE2	C	117.8	0.2	3
774	1	80	TYR	N	N	120.7	0.2	1
775	1	81	GLN	H	H	7.97	0.02	1
776	1	81	GLN	HA	H	3.71	0.02	1
777	1	81	GLN	HB2	H	2.08	0.02	2
778	1	81	GLN	HB3	H	1.67	0.02	2
779	1	81	GLN	HG2	H	2.48	0.02	2
780	1	81	GLN	HG3	H	2.07	0.02	2
781	1	81	GLN	HE21	H	8.13	0.02	2
782	1	81	GLN	HE22	H	6.30	0.02	2
783	1	81	GLN	C	C	176.8	0.2	1
784	1	81	GLN	CA	C	57.2	0.2	1
785	1	81	GLN	CB	C	27.5	0.2	1
786	1	81	GLN	CG	C	31.7	0.2	1
787	1	81	GLN	N	N	121.8	0.2	1
788	1	81	GLN	NE2	N	113.2	0.2	1
789	1	82	ALA	H	H	8.05	0.02	1
790	1	82	ALA	HA	H	4.35	0.02	1
791	1	82	ALA	HB1	H	1.33	0.02	1
792	1	82	ALA	HB2	H	1.33	0.02	1
793	1	82	ALA	HB3	H	1.33	0.02	1
794	1	82	ALA	C	C	176.7	0.2	1
795	1	82	ALA	CA	C	53.4	0.2	1
796	1	82	ALA	CB	C	18.6	0.2	1
797	1	82	ALA	N	N	119.3	0.2	1
798	1	83	ASP	H	H	7.35	0.02	1
799	1	83	ASP	HA	H	4.24	0.02	1
800	1	83	ASP	HB2	H	2.95	0.02	2
801	1	83	ASP	HB3	H	2.13	0.02	2
802	1	83	ASP	C	C	174.1	0.2	1
803	1	83	ASP	CA	C	54.3	0.2	1
804	1	83	ASP	CB	C	39.6	0.2	1
805	1	83	ASP	N	N	115.4	0.2	1
806	1	84	THR	H	H	8.19	0.02	1
807	1	84	THR	HA	H	4.69	0.0	1
808	1	84	THR	HB	H	3.85	0.02	1
809	1	84	THR	HG21	H	0.83	0.02	1
810	1	84	THR	HG22	H	0.83	0.02	1
811	1	84	THR	HG23	H	0.83	0.02	1
812	1	84	THR	C	C	172.0	0.2	1
813	1	84	THR	CA	C	59.6	0.2	1
814	1	84	THR	CB	C	69.0	0.2	1
815	1	84	THR	CG2	C	19.6	0.2	1
816	1	84	THR	N	N	111.8	0.2	1
817	1	85	ASN	H	H	8.52	0.2	1
818	1	85	ASN	HA	H	5.09	0.02	1
819	1	85	ASN	HB2	H	2.93	0.02	2
820	1	85	ASN	HB3	H	2.70	0.02	2
821	1	85	ASN	HD21	H	7.63	0.02	2
822	1	85	ASN	HD22	H	6.98	0.02	2
823	1	85	ASN	C	C	175.8	0.2	1
824	1	85	ASN	CA	C	52.4	0.2	1
825	1	85	ASN	CB	C	39.3	0.2	1
826	1	85	ASN	N	N	123.9	0.2	1
827	1	85	ASN	ND2	N	114.2	0.2	1
828	1	86	GLU	H	H	8.51	0.02	1
829	1	86	GLU	HA	H	4.13	0.02	1
830	1	86	GLU	HB2	H	1.93	0.02	2
831	1	86	GLU	HB3	H	1.75	0.02	2
832	1	86	GLU	HG2	H	2.26	0.02	2
833	1	86	GLU	HG3	H	2.26	0.02	2
834	1	86	GLU	CA	C	56.7	0.2	1
835	1	86	GLU	CB	C	30.6	0.2	1
836	1	86	GLU	CG	C	36.1	0.2	1
837	1	86	GLU	N	N	124.3	0.2	1
838	1	87	LYS	C	C	176.6	0.2	1
839	1	87	LYS	CA	C	57.8	0.2	1
840	1	87	LYS	CB	C	32.4	0.2	1
841	1	88	PHE	H	H	6.58	0.02	1
842	1	88	PHE	HA	H	4.81	0.02	1
843	1	88	PHE	HB2	H	3.20	0.02	2
844	1	88	PHE	HB3	H	2.68	0.02	2
845	1	88	PHE	HD1	H	6.56	0.02	3
846	1	88	PHE	HD2	H	6.56	0.02	3
847	1	88	PHE	HE1	H	6.88	0.02	3
848	1	88	PHE	HE2	H	6.88	0.02	3
849	1	88	PHE	C	C	170.9	0.2	1
850	1	88	PHE	CA	C	54.5	0.2	1
851	1	88	PHE	CB	C	38.8	0.2	1
852	1	88	PHE	CD1	C	130.1	0.02	3
853	1	88	PHE	CD2	C	130.1	0.02	3
854	1	88	PHE	CE1	C	127.8	0.02	3
855	1	88	PHE	CE2	C	127.8	0.02	3
856	1	88	PHE	N	N	118.2	0.2	1
857	1	89	TYR	H	H	6.34	0.02	1
858	1	89	TYR	HA	H	5.41	0.02	1
859	1	89	TYR	HB2	H	2.99	0.02	2
860	1	89	TYR	HB3	H	2.55	0.02	2
861	1	89	TYR	HD1	H	5.84	0.02	3
862	1	89	TYR	HD2	H	5.84	0.02	3
863	1	89	TYR	C	C	174.4	0.2	1
864	1	89	TYR	CA	C	53.9	0.2	1
865	1	89	TYR	CB	C	41.3	0.2	1
866	1	89	TYR	CD1	C	133.8	0.2	3
867	1	89	TYR	CD2	C	133.8	0.2	3
868	1	89	TYR	CE1	C	117.2	0.2	3
869	1	89	TYR	CE2	C	117.2	0.2	3
870	1	89	TYR	N	N	115.4	0.2	1
871	1	90	THR	H	H	9.53	0.02	1
872	1	90	THR	HA	H	4.65	0.02	1
873	1	90	THR	HB	H	4.11	0.02	1
874	1	90	THR	HG21	H	1.24	0.02	1
875	1	90	THR	HG22	H	1.24	0.02	1
876	1	90	THR	HG23	H	1.24	0.02	1
877	1	90	THR	CA	C	59.3	0.2	1
878	1	90	THR	CB	C	71.6	0.2	1
879	1	90	THR	CG2	C	21.5	0.2	1
880	1	90	THR	N	N	112.7	0.2	1
881	1	91	ASN	HA	H	4.58	0.02	1
882	1	91	ASN	HB2	H	2.90	0.02	2
883	1	91	ASN	HB3	H	2.90	0.02	2
884	1	91	ASN	C	C	177.9	0.2	1
885	1	91	ASN	CA	C	56.8	0.2	1
886	1	91	ASN	CB	C	37.7	0.2	1
887	1	92	THR	H	H	8.16	0.02	1
888	1	92	THR	HA	H	3.99	0.02	1
889	1	92	THR	HB	H	4.04	0.02	1
890	1	92	THR	HG21	H	1.24	0.02	1
891	1	92	THR	HG22	H	1.24	0.02	1
892	1	92	THR	HG23	H	1.24	0.02	1
893	1	92	THR	C	C	176.6	0.2	1
894	1	92	THR	CA	C	66.3	0.2	1
895	1	92	THR	CB	C	68.7	0.2	1
896	1	92	THR	CG2	C	21.5	0.2	1
897	1	92	THR	N	N	116.3	0.2	1
898	1	93	GLN	H	H	7.67	0.02	1
899	1	93	GLN	HA	H	3.89	0.02	1
900	1	93	GLN	HB2	H	2.60	0.02	2
901	1	93	GLN	HB3	H	1.69	0.02	2
902	1	93	GLN	CA	C	59.1	0.2	1
903	1	93	GLN	CB	C	29.4	0.2	1
904	1	93	GLN	N	N	121.5	0.2	1
905	1	96	LYS	C	C	178.7	0.2	1
906	1	97	ILE	H	H	8.02	0.02	1
907	1	97	ILE	HA	H	3.58	0.02	1
908	1	97	ILE	HB	H	1.58	0.02	1
909	1	97	ILE	HG12	H	1.60	0.02	2
910	1	97	ILE	HG13	H	0.79	0.02	2
911	1	97	ILE	HG21	H	0.39	0.02	1
912	1	97	ILE	HG22	H	0.39	0.02	1
913	1	97	ILE	HG23	H	0.39	0.02	1
914	1	97	ILE	HD11	H	0.72	0.02	1
915	1	97	ILE	HD12	H	0.72	0.02	1
916	1	97	ILE	HD13	H	0.72	0.02	1
917	1	97	ILE	CA	C	65.8	0.2	1
918	1	97	ILE	CB	C	37.5	0.2	1
919	1	97	ILE	CG1	C	30.9	0.2	1
920	1	97	ILE	CG2	C	17.2	0.2	1
921	1	97	ILE	CD1	C	14.2	0.2	1
922	1	97	ILE	N	N	120.7	0.2	1
923	1	98	VAL	H	H	8.38	0.02	1
924	1	98	VAL	HA	H	3.61	0.02	1
925	1	98	VAL	HB	H	2.08	0.02	1
926	1	98	VAL	HG11	H	0.89	0.02	1
927	1	98	VAL	HG12	H	0.89	0.02	1
928	1	98	VAL	HG13	H	0.89	0.02	1
929	1	98	VAL	HG21	H	0.93	0.02	1
930	1	98	VAL	HG22	H	0.93	0.02	1
931	1	98	VAL	HG23	H	0.93	0.02	1
932	1	98	VAL	C	C	178.0	0.2	1
933	1	98	VAL	CA	C	65.6	0.2	1
934	1	98	VAL	CB	C	31.6	0.2	1
935	1	98	VAL	CG1	C	21.1	0.2	1
936	1	98	VAL	CG2	C	22.6	0.2	1
937	1	98	VAL	N	N	119.3	0.2	1
938	1	99	GLU	H	H	7.41	0.02	1
939	1	99	GLU	HA	H	3.96	0.02	1
940	1	99	GLU	HB2	H	2.05	0.02	2
941	1	99	GLU	HB3	H	2.05	0.02	2
942	1	99	GLU	HG2	H	2.41	0.02	2
943	1	99	GLU	HG3	H	2.19	0.02	2
944	1	99	GLU	C	C	177.2	0.2	1
945	1	99	GLU	CA	C	58.2	0.2	1
946	1	99	GLU	CB	C	29.8	0.2	1
947	1	99	GLU	CG	C	36.3	0.2	1
948	1	99	GLU	N	N	117.5	0.2	1
949	1	100	LEU	H	H	7.53	0.02	1
950	1	100	LEU	HA	H	3.93	0.02	1
951	1	100	LEU	HB2	H	1.70	0.02	2
952	1	100	LEU	HB3	H	0.34	0.02	2
953	1	100	LEU	HG	H	0.84	0.02	1
954	1	100	LEU	HD11	H	0.65	0.02	2
955	1	100	LEU	HD12	H	0.65	0.02	2
956	1	100	LEU	HD13	H	0.65	0.02	2
957	1	100	LEU	HD21	H	0.65	0.02	2
958	1	100	LEU	HD22	H	0.65	0.02	2
959	1	100	LEU	HD23	H	0.65	0.02	2
960	1	100	LEU	C	C	177.1	0.2	1
961	1	100	LEU	CA	C	56.3	0.2	1
962	1	100	LEU	CB	C	45.8	0.2	1
963	1	100	LEU	CG	C	26.8	0.2	1
964	1	100	LEU	CD1	C	22.9	0.2	2
965	1	100	LEU	CD2	C	22.9	0.2	2
966	1	100	LEU	N	N	118.1	0.2	1
967	1	101	TYR	H	H	8.24	0.02	1
968	1	101	TYR	HA	H	4.37	0.02	1
969	1	101	TYR	HB2	H	2.95	0.02	2
970	1	101	TYR	HB3	H	2.63	0.02	2
971	1	101	TYR	HD1	H	7.33	0.02	3
972	1	101	TYR	HD2	H	7.33	0.02	3
973	1	101	TYR	HE1	H	6.66	0.02	3
974	1	101	TYR	HE2	H	6.66	0.02	3
975	1	101	TYR	CA	C	58.3	0.2	1
976	1	101	TYR	CB	C	36.3	0.3	1
977	1	101	TYR	CD1	C	134.4	0.2	3
978	1	101	TYR	CD2	C	134.4	0.2	3
979	1	101	TYR	CE1	C	116.4	0.2	3
980	1	101	TYR	CE2	C	116.4	0.2	3
981	1	101	TYR	N	N	119.8	0.2	1
982	1	102	LYS	C	C	178.5	0.2	1
983	1	102	LYS	CA	C	55.8	0.2	1
984	1	103	GLN	H	H	9.13	0.02	1
985	1	103	GLN	HA	H	4.24	0.02	1
986	1	103	GLN	HB2	H	2.38	0.02	2
987	1	103	GLN	HB3	H	2.22	0.02	2
988	1	103	GLN	HG2	H	2.62	0.02	2
989	1	103	GLN	HG3	H	2.55	0.02	2
990	1	103	GLN	HE21	H	7.63	0.02	2
991	1	103	GLN	HE22	H	6.99	0.02	2
992	1	103	GLN	C	C	178.0	0.2	1
993	1	103	GLN	CA	C	57.2	0.2	1
994	1	103	GLN	CB	C	28.5	0.2	1
995	1	103	GLN	CG	C	34.5	0.2	1
996	1	103	GLN	N	N	122.4	0.2	1
997	1	103	GLN	NE2	N	115.9	0.2	1
998	1	104	GLU	H	H	9.13	0.02	1
999	1	104	GLU	HA	H	4.00	0.02	1
1000	1	104	GLU	HB2	H	2.11	0.02	2
1001	1	104	GLU	HB3	H	2.11	0.02	2
1002	1	104	GLU	HG2	H	2.35	0.02	2
1003	1	104	GLU	HG3	H	2.35	0.02	2
1004	1	104	GLU	C	C	179.5	0.2	1
1005	1	104	GLU	CA	C	60.7	0.2	1
1006	1	104	GLU	CB	C	29.5	0.2	1
1007	1	104	GLU	CG	C	36.4	0.2	1
1008	1	104	GLU	N	N	125.3	0.2	1
1009	1	105	ILE	H	H	8.50	0.02	1
1010	1	105	ILE	HA	H	4.19	0.02	1
1011	1	105	ILE	HB	H	2.04	0.02	1
1012	1	105	ILE	HG12	H	1.62	0.02	2
1013	1	105	ILE	HG13	H	1.37	0.02	2
1014	1	105	ILE	HG21	H	1.07	0.02	1
1015	1	105	ILE	HG22	H	1.07	0.02	1
1016	1	105	ILE	HG23	H	1.07	0.02	1
1017	1	105	ILE	HD11	H	0.92	0.02	1
1018	1	105	ILE	HD12	H	0.92	0.02	1
1019	1	105	ILE	HD13	H	0.92	0.02	1
1020	1	105	ILE	C	C	176.6	0.2	1
1021	1	105	ILE	CA	C	62.9	0.2	1
1022	1	105	ILE	CB	C	38.2	0.2	1
1023	1	105	ILE	CG1	C	28.9	0.2	1
1024	1	105	ILE	CG2	C	17.9	0.2	1
1025	1	105	ILE	CD1	C	13.8	0.2	1
1026	1	105	ILE	N	N	116.8	0.2	1
1027	1	106	SER	H	H	7.27	0.02	1
1028	1	106	SER	HA	H	4.39	0.02	1
1029	1	106	SER	HB2	H	4.26	0.02	2
1030	1	106	SER	HB3	H	3.93	0.02	2
1031	1	106	SER	C	C	175.7	0.2	1
1032	1	106	SER	CA	C	60.1	0.2	1
1033	1	106	SER	CB	C	63.3	0.2	1
1034	1	106	SER	N	N	116.8	0.2	1
1035	1	107	GLN	H	H	7.97	0.02	1
1036	1	107	GLN	HA	H	3.87	0.02	1
1037	1	107	GLN	HB2	H	2.19	0.02	2
1038	1	107	GLN	HB3	H	2.19	0.02	2
1039	1	107	GLN	HG2	H	2.56	0.02	2
1040	1	107	GLN	HG3	H	2.44	0.02	2
1041	1	107	GLN	HE21	H	7.63	0.02	2
1042	1	107	GLN	HE22	H	6.99	0.02	2
1043	1	107	GLN	C	C	177.8	0.2	1
1044	1	107	GLN	CA	C	59.3	0.2	1
1045	1	107	GLN	CB	C	28.3	0.2	1
1046	1	107	GLN	CG	C	34.0	0.2	1
1047	1	107	GLN	N	N	118.8	0.2	1
1048	1	107	GLN	NE2	N	115.8	0.2	1
1049	1	108	ASP	H	H	8.38	0.02	1
1050	1	108	ASP	HA	H	4.49	0.02	1
1051	1	108	ASP	HB2	H	2.85	0.02	2
1052	1	108	ASP	HB3	H	2.74	0.02	2
1053	1	108	ASP	C	C	179.4	0.2	1
1054	1	108	ASP	CA	C	57.6	0.2	1
1055	1	108	ASP	CB	C	40.2	0.2	1
1056	1	108	ASP	N	N	120.1	0.2	1
1057	1	109	ILE	H	H	8.05	0.02	1
1058	1	109	ILE	HA	H	3.79	0.02	1
1059	1	109	ILE	HB	H	1.78	0.02	1
1060	1	109	ILE	HG12	H	1.91	0.02	2
1061	1	109	ILE	HG13	H	0.89	0.02	2
1062	1	109	ILE	HG21	H	0.88	0.02	1
1063	1	109	ILE	HG22	H	0.88	0.02	1
1064	1	109	ILE	HG23	H	0.88	0.02	1
1065	1	109	ILE	HD11	H	0.88	0.02	1
1066	1	109	ILE	HD12	H	0.88	0.02	1
1067	1	109	ILE	HD13	H	0.88	0.02	1
1068	1	109	ILE	C	C	178.1	0.2	1
1069	1	109	ILE	CA	C	65.5	0.2	1
1070	1	109	ILE	CB	C	38.0	0.2	1
1071	1	109	ILE	CG1	C	29.7	0.2	1
1072	1	109	ILE	CG2	C	19.0	0.2	1
1073	1	109	ILE	CD1	C	14.2	0.2	1
1074	1	109	ILE	N	N	121.8	0.2	1
1075	1	110	LEU	H	H	8.52	0.02	1
1076	1	110	LEU	HA	H	3.87	0.02	1
1077	1	110	LEU	HB2	H	1.89	0.02	2
1078	1	110	LEU	HB3	H	1.57	0.02	2
1079	1	110	LEU	HG	H	1.75	0.02	1
1080	1	110	LEU	HD11	H	0.68	0.02	2
1081	1	110	LEU	HD12	H	0.68	0.02	2
1082	1	110	LEU	HD13	H	0.68	0.02	2
1083	1	110	LEU	HD21	H	0.68	0.02	2
1084	1	110	LEU	HD22	H	0.68	0.02	2
1085	1	110	LEU	HD23	H	0.68	0.02	2
1086	1	110	LEU	C	C	179.1	0.2	1
1087	1	110	LEU	CA	C	59.2	0.2	1
1088	1	110	LEU	CB	C	42.2	0.2	1
1089	1	110	LEU	CG	C	27.0	0.2	1
1090	1	110	LEU	CD1	C	24.7	0.2	2
1091	1	110	LEU	CD2	C	24.7	0.2	2
1092	1	110	LEU	N	N	122.1	0.2	1
1093	1	111	ASN	H	H	8.17	0.02	1
1094	1	111	ASN	HA	H	4.46	0.02	1
1095	1	111	ASN	HB2	H	2.90	0.02	2
1096	1	111	ASN	HB3	H	2.81	0.02	2
1097	1	111	ASN	HD21	H	7.74	0.02	2
1098	1	111	ASN	HD22	H	7.05	0.02	2
1099	1	111	ASN	C	C	176.5	0.2	1
1100	1	111	ASN	CA	C	55.5	0.2	1
1101	1	111	ASN	CB	C	38.6	0.2	1
1102	1	111	ASN	N	N	115.8	0.2	1
1103	1	111	ASN	ND2	N	114.2	0.2	1
1104	1	112	GLU	H	H	7.63	0.02	1
1105	1	112	GLU	HA	H	4.18	0.02	1
1106	1	112	GLU	HB2	H	2.21	0.02	2
1107	1	112	GLU	HB3	H	2.21	0.02	2
1108	1	112	GLU	HG2	H	2.41	0.02	2
1109	1	112	GLU	HG3	H	2.15	0.02	2
1110	1	112	GLU	C	C	177.8	0.2	1
1111	1	112	GLU	CA	C	58.4	0.2	1
1112	1	112	GLU	CB	C	30.2	0.2	1
1113	1	112	GLU	CG	C	35.7	0.2	1
1114	1	112	GLU	N	N	119.6	0.2	1
1115	1	113	ILE	H	H	8.15	0.02	1
1116	1	113	ILE	HA	H	3.96	0.02	1
1117	1	113	ILE	HB	H	1.64	0.02	1
1118	1	113	ILE	HG12	H	1.43	0.02	2
1119	1	113	ILE	HG13	H	1.33	0.02	2
1120	1	113	ILE	HG21	H	0.42	0.02	1
1121	1	113	ILE	HG22	H	0.42	0.02	1
1122	1	113	ILE	HG23	H	0.42	0.02	1
1123	1	113	ILE	HD11	H	0.62	0.02	1
1124	1	113	ILE	HD12	H	0.62	0.02	1
1125	1	113	ILE	HD13	H	0.62	0.02	1
1126	1	113	ILE	C	C	176.8	0.2	1
1127	1	113	ILE	CA	C	62.4	0.2	1
1128	1	113	ILE	CB	C	37.9	0.2	1
1129	1	113	ILE	CG1	C	28.0	0.2	1
1130	1	113	ILE	CG2	C	17.3	0.2	1
1131	1	113	ILE	CD1	C	11.6	0.2	1
1132	1	113	ILE	N	N	117.1	0.2	1
1133	1	114	PHE	H	H	8.33	0.02	1
1134	1	114	PHE	HA	H	4.52	0.02	1
1135	1	114	PHE	HB2	H	2.93	0.02	2
1136	1	114	PHE	HB3	H	2.66	0.02	2
1137	1	114	PHE	HD1	H	6.48	0.02	3
1138	1	114	PHE	HD2	H	6.48	0.02	3
1139	1	114	PHE	HE1	H	6.47	0.02	3
1140	1	114	PHE	HE2	H	6.47	0.02	3
1141	1	114	PHE	C	C	174.6	0.2	1
1142	1	114	PHE	CA	C	57.3	0.2	1
1143	1	114	PHE	CB	C	37.2	0.2	1
1144	1	114	PHE	CD1	C	130.9	0.2	3
1145	1	114	PHE	CD2	C	130.9	0.2	3
1146	1	114	PHE	CE1	C	129.5	0.2	3
1147	1	114	PHE	CE2	C	129.5	0.2	3
1148	1	114	PHE	N	N	119.3	0.2	1
1149	1	115	ARG	H	H	7.29	0.02	1
1150	1	115	ARG	HA	H	4.19	0.02	1
1151	1	115	ARG	HB2	H	1.92	0.02	2
1152	1	115	ARG	HB3	H	1.85	0.02	2
1153	1	115	ARG	HG2	H	1.62	0.02	2
1154	1	115	ARG	HG3	H	1.62	0.02	2
1155	1	115	ARG	HD2	H	3.27	0.02	2
1156	1	115	ARG	HD3	H	3.27	0.02	2
1157	1	115	ARG	CA	C	57.6	0.2	1
1158	1	115	ARG	CB	C	31.2	0.2	1
1159	1	115	ARG	CG	C	27.2	0.2	1
1160	1	115	ARG	CD	C	43.6	0.2	1
1161	1	115	ARG	N	N	126.1	0.2	1

Release date

2023-10-01

Citation

Structural characterization of a putative Type I site-specific deoxyribonuclease from Neisseria gonorrhoeae (NCCP11945)
Buchko, G.W., van Voorhis, W.C., Myler, P.J.

Related entities 1. Type I site-specific deoxyribonuclease, : 4 entities Detail

Experiments performed 15 experiments Detail

1 2D 1H-13C HSQC

Instrument

Agilent VNMRS - 600 MHz

Sample

State anisotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 7 (±0.1), Details 0.8 mM [U-99% 13C; U-99% 15N] N1, 100 mM sodium chloride, 20 mM TRIS, 1 mM DTT, 93% H2O/7% D2O

#	Name	Isotope labeling	Concentration
1	N1	[U-99% 13C; U-99% 15N]	0.8 (±0.2) mM
2	sodium chloride	natural abundance	100 (±2.0) mM
3	TRIS	natural abundance	20 (±0.2) mM
4	DTT	natural abundance	1 (±0.1) mM

2 2D 1H-13C HSQC aliphatic

Instrument

Agilent VNMRS - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	N1	[U-99% 13C; U-99% 15N]	0.8 (±0.2) mM
2	sodium chloride	natural abundance	100 (±2.0) mM
3	TRIS	natural abundance	20 (±0.2) mM
4	DTT	natural abundance	1 (±0.1) mM

3 2D 1H-13C HSQC aromatic

Instrument

Agilent VNMRS - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	N1	[U-99% 13C; U-99% 15N]	0.8 (±0.2) mM
2	sodium chloride	natural abundance	100 (±2.0) mM
3	TRIS	natural abundance	20 (±0.2) mM
4	DTT	natural abundance	1 (±0.1) mM

4 2D 1H-15N HSQC

Instrument

Agilent VNMRS - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	N1	[U-99% 13C; U-99% 15N]	0.8 (±0.2) mM
2	sodium chloride	natural abundance	100 (±2.0) mM
3	TRIS	natural abundance	20 (±0.2) mM
4	DTT	natural abundance	1 (±0.1) mM

5 2D 1H-15N HSQC

Instrument

Agilent VNMRS - 600 MHz

Sample

State anisotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 7 (±0.1), Details 0.8 mM [U-99% 15N] N1, 100 mM sodium chloride, 20 mM TRIS, 1 mM DTT, 100% D2O

#	Name	Isotope labeling	Concentration
5	N1	[U-99% 15N]	0.8 (±0.2) mM
6	sodium chloride	natural abundance	100 (±2.0) mM
7	TRIS	natural abundance	20 (±0.2) mM
8	DTT	natural abundance	1 (±0.1) mM

6 3D HNCO

Instrument

Agilent VNMRS - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	N1	[U-99% 13C; U-99% 15N]	0.8 (±0.2) mM
2	sodium chloride	natural abundance	100 (±2.0) mM
3	TRIS	natural abundance	20 (±0.2) mM
4	DTT	natural abundance	1 (±0.1) mM

7 3D HCCH-TOCSY

Instrument

Agilent VNMRS - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	N1	[U-99% 13C; U-99% 15N]	0.8 (±0.2) mM
2	sodium chloride	natural abundance	100 (±2.0) mM
3	TRIS	natural abundance	20 (±0.2) mM
4	DTT	natural abundance	1 (±0.1) mM

8 3D HNCA

Instrument

Agilent VNMRS - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	N1	[U-99% 13C; U-99% 15N]	0.8 (±0.2) mM
2	sodium chloride	natural abundance	100 (±2.0) mM
3	TRIS	natural abundance	20 (±0.2) mM
4	DTT	natural abundance	1 (±0.1) mM

9 3D C(CO)NH

Instrument

Agilent VNMRS - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	N1	[U-99% 13C; U-99% 15N]	0.8 (±0.2) mM
2	sodium chloride	natural abundance	100 (±2.0) mM
3	TRIS	natural abundance	20 (±0.2) mM
4	DTT	natural abundance	1 (±0.1) mM

10 3D CBCA(CO)NH

Instrument

Agilent VNMRS - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	N1	[U-99% 13C; U-99% 15N]	0.8 (±0.2) mM
2	sodium chloride	natural abundance	100 (±2.0) mM
3	TRIS	natural abundance	20 (±0.2) mM
4	DTT	natural abundance	1 (±0.1) mM

11 3D CBCA(CO)NH

Instrument

Agilent VNMRS - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	N1	[U-99% 13C; U-99% 15N]	0.8 (±0.2) mM
2	sodium chloride	natural abundance	100 (±2.0) mM
3	TRIS	natural abundance	20 (±0.2) mM
4	DTT	natural abundance	1 (±0.1) mM

12 3D 1H-15N NOESY

Instrument

Agilent VNMRS - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	N1	[U-99% 13C; U-99% 15N]	0.8 (±0.2) mM
2	sodium chloride	natural abundance	100 (±2.0) mM
3	TRIS	natural abundance	20 (±0.2) mM
4	DTT	natural abundance	1 (±0.1) mM

13 3D 1H-13C NOESY aromatic

Instrument

Agilent VNMRS - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	N1	[U-99% 13C; U-99% 15N]	0.8 (±0.2) mM
2	sodium chloride	natural abundance	100 (±2.0) mM
3	TRIS	natural abundance	20 (±0.2) mM
4	DTT	natural abundance	1 (±0.1) mM

14 3D 1H-13C NOESY aliphatic

Instrument

Agilent VNMRS - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	N1	[U-99% 13C; U-99% 15N]	0.8 (±0.2) mM
2	sodium chloride	natural abundance	100 (±2.0) mM
3	TRIS	natural abundance	20 (±0.2) mM
4	DTT	natural abundance	1 (±0.1) mM

15 2D 1H-13C HSQC

Instrument

Bruker AVANCE III - 700 MHz

Sample

State anisotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 7 (±0.1), Details 0.5 mM [U-10% 13C; U-99% 15N] N1, 100 mM sodium chloride, 20 mM TRIS, 1 mM DTT, 93% H2O/7% D2O

#	Name	Isotope labeling	Concentration
9	N1	[U-10% 13C; U-99% 15N]	0.5 (±0.1) mM
10	sodium chloride	natural abundance	100 (±2.0) mM
11	TRIS	natural abundance	20 (±0.2) mM
12	DTT	natural abundance	1 (±0.1) mM

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr31103_3.str
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	None
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

None

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

None

Non-standard residues

None

Content subtype: bmr31103_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	1161		86.1 (chain: 1, length: 115)
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: 115, Sequence coverage: 86.1%
- Total number of assignments
  - ¹H chemical shifts: 646
  - ¹³C chemical shifts: 418
  - ¹⁵N chemical shifts: 97
- Completeness of assignments
  - Entity_assemble_ID: 1
- 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

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
77	GLN	CD	180.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	755	534	70.7
¹³C chemical shifts	565	417	73.8
¹⁵N chemical shifts	131	97	74.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	229	178	77.7
¹³C chemical shifts	230	181	78.7
¹⁵N chemical shifts	114	86	75.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	526	356	67.7
¹³C chemical shifts	335	236	70.4
¹⁵N chemical shifts	17	11	64.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	62	56	90.3
¹³C chemical shifts	62	56	90.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	85	48	56.5
¹³C chemical shifts	84	49	58.3
¹⁵N chemical shifts	1	1	100.0

Keywords SSGCID, Seattle Structural Genomics Center for Infectious Disease, Structural Genomics, putative deoxyribonuclease

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Found 1 Document (0.542 seconds)

BMRB: 31103

Related entities 1. Type I site-specific deoxyribonuclease, : 4 entities Detail

Experiments performed 15 experiments Detail

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Chemical shift validation 3 contents Detail