BMRBj - BMREntryMaster

Found 1 Document (0.733 seconds)

BMRB: 31121

2I68

EmrE structure in the TPP-bound state (WT/E14Q heterodimer)

Authors

Li, J., Sae Her, A., Besch, A., Ramirez, B., Crames, M., Banigan, J.R., Mueller, C., Marsiglia, W.M., Zhang, Y., Traaseth, N.J.

Assembly

SMR family multidrug efflux protein EmrE

Entity

1. SMR family multidrug efflux protein EmrE, entity 1 (polymer), 110 monomers, 11958.23 Da Detail

MNPYIYLGGA ILAEVIGTTL MKFSEGFTRL WPSVGTIICY CASFWLLAQT LAYIPTGIAY AIWSGVGIVL ISLLSWGFFG QRLDLPAIIG MMLICAGVLI INLLSRSTPH

2. SMR family multidrug efflux protein EmrE, entity 2 (polymer), 110 monomers, 11957.25 Da Detail

MNPYIYLGGA ILAQVIGTTL MKFSEGFTRL WPSVGTIICY CASFWLLAQT LAYIPTGIAY AIWSGVGIVL ISLLSWGFFG QRLDLPAIIG MMLICAGVLI INLLSRSTPH

3. SMR family multidrug efflux protein EmrE, entity P4P (non-polymer), 339.389 Da

Total weight

24254.87 Da

Max. entity weight

11958.23 Da

Source organism

Escherichia coli

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chemical Shifts 1

¹H: 191, ¹³C: 426, ¹⁵N: 191 assignments Detail

ID	Entity ID	Seq ID	Comp ID	Atom ID	Atom type	Val
1	1	1	MET	H	H	7.997
2	1	1	MET	C	C	175.239
3	1	1	MET	CA	C	54.756
4	1	1	MET	CB	C	32.668
5	1	1	MET	N	N	119.798
6	1	2	ASN	H	H	8.218
7	1	2	ASN	CA	C	51.724
8	1	2	ASN	CB	C	38.218
9	1	2	ASN	N	N	122.215
10	1	3	PRO	C	C	177.698
11	1	3	PRO	CA	C	64.612
12	1	4	TYR	H	H	8.201
13	1	4	TYR	C	C	178.117
14	1	4	TYR	CA	C	61.540
15	1	4	TYR	N	N	116.299
16	1	5	ILE	H	H	7.727
17	1	5	ILE	C	C	177.933
18	1	5	ILE	CA	C	64.197
19	1	5	ILE	N	N	120.590
20	1	6	TYR	H	H	6.952
21	1	6	TYR	C	C	178.014
22	1	6	TYR	CA	C	61.120
23	1	6	TYR	N	N	118.820
24	1	7	LEU	H	H	7.817
25	1	7	LEU	C	C	177.907
26	1	7	LEU	CA	C	57.306
27	1	7	LEU	N	N	118.905
28	1	8	GLY	H	H	8.374
29	1	8	GLY	C	C	174.990
30	1	8	GLY	CA	C	47.179
31	1	8	GLY	N	N	105.241
32	1	9	GLY	H	H	8.359
33	1	9	GLY	C	C	173.520
34	1	9	GLY	CA	C	47.179
35	1	9	GLY	N	N	107.580
36	1	10	ALA	H	H	8.379
37	1	10	ALA	C	C	180.155
38	1	10	ALA	CA	C	55.278
39	1	10	ALA	N	N	125.662
40	1	11	ILE	H	H	7.689
41	1	11	ILE	C	C	177.176
42	1	11	ILE	CA	C	64.162
43	1	11	ILE	N	N	120.576
44	1	12	LEU	H	H	7.666
45	1	12	LEU	C	C	177.825
46	1	12	LEU	CA	C	57.468
47	1	12	LEU	N	N	118.098
48	1	13	ALA	H	H	8.309
49	1	13	ALA	C	C	179.066
50	1	13	ALA	CA	C	55.210
51	1	13	ALA	N	N	118.240
52	1	14	GLU	H	H	7.687
53	1	14	GLU	C	C	177.389
54	1	14	GLU	CA	C	60.912
55	1	14	GLU	N	N	119.335
56	1	15	VAL	H	H	8.764
57	1	15	VAL	C	C	180.324
58	1	15	VAL	CA	C	65.818
59	1	15	VAL	N	N	118.009
60	1	16	ILE	H	H	8.402
61	1	16	ILE	C	C	177.814
62	1	16	ILE	CA	C	65.017
63	1	16	ILE	N	N	122.561
64	1	17	GLY	H	H	8.496
65	1	17	GLY	CA	C	48.034
66	1	17	GLY	N	N	111.154
67	1	18	THR	C	C	175.824
68	1	19	THR	H	H	7.945
69	1	19	THR	C	C	177.395
70	1	19	THR	CA	C	67.663
71	1	19	THR	N	N	120.637
72	1	20	LEU	H	H	8.570
73	1	20	LEU	C	C	178.611
74	1	20	LEU	CA	C	57.951
75	1	20	LEU	N	N	122.757
76	1	21	MET	H	H	8.416
77	1	21	MET	C	C	181.481
78	1	21	MET	CA	C	58.831
79	1	21	MET	N	N	121.289
80	1	22	LYS	H	H	7.664
81	1	22	LYS	C	C	178.593
82	1	22	LYS	CA	C	59.680
83	1	22	LYS	N	N	125.267
84	1	23	PHE	H	H	7.395
85	1	23	PHE	C	C	176.294
86	1	23	PHE	CA	C	60.223
87	1	23	PHE	N	N	119.013
88	1	24	SER	H	H	7.985
89	1	24	SER	C	C	173.458
90	1	24	SER	CA	C	60.337
91	1	24	SER	N	N	113.575
92	1	25	GLU	H	H	7.678
93	1	25	GLU	C	C	177.830
94	1	25	GLU	CA	C	55.939
95	1	25	GLU	CB	C	25.756
96	1	25	GLU	N	N	121.181
97	1	26	GLY	H	H	9.172
98	1	26	GLY	C	C	174.779
99	1	26	GLY	CA	C	46.132
100	1	26	GLY	N	N	111.929
101	1	27	PHE	H	H	7.959
102	1	27	PHE	CA	C	59.654
103	1	27	PHE	N	N	112.838
104	1	28	THR	H	H	7.540
105	1	28	THR	C	C	175.152
106	1	28	THR	CA	C	62.101
107	1	28	THR	N	N	102.611
108	1	29	ARG	H	H	7.493
109	1	29	ARG	C	C	178.081
110	1	29	ARG	CA	C	54.088
111	1	29	ARG	CB	C	30.326
112	1	29	ARG	N	N	119.999
113	1	30	LEU	H	H	9.023
114	1	30	LEU	C	C	177.369
115	1	30	LEU	CA	C	59.915
116	1	30	LEU	CB	C	41.177
117	1	30	LEU	N	N	131.124
118	1	31	TRP	H	H	9.242
119	1	31	TRP	HE1	H	10.432
120	1	31	TRP	CA	C	61.734
121	1	31	TRP	CB	C	26.248
122	1	31	TRP	N	N	119.101
123	1	31	TRP	NE1	N	130.154
124	1	32	PRO	C	C	178.620
125	1	32	PRO	CA	C	65.373
126	1	33	SER	H	H	7.231
127	1	33	SER	C	C	175.383
128	1	33	SER	CA	C	63.805
129	1	33	SER	N	N	114.112
130	1	34	VAL	H	H	8.381
131	1	34	VAL	C	C	178.190
132	1	34	VAL	CA	C	66.578
133	1	34	VAL	N	N	121.960
134	1	35	GLY	H	H	8.685
135	1	35	GLY	C	C	174.796
136	1	35	GLY	CA	C	48.011
137	1	35	GLY	N	N	106.069
138	1	36	THR	H	H	8.478
139	1	36	THR	C	C	175.178
140	1	36	THR	CA	C	68.693
141	1	36	THR	N	N	121.358
142	1	37	ILE	H	H	7.619
143	1	37	ILE	C	C	178.144
144	1	37	ILE	CA	C	65.678
145	1	37	ILE	N	N	119.418
146	1	38	ILE	H	H	8.484
147	1	38	ILE	C	C	176.241
148	1	38	ILE	CA	C	65.726
149	1	38	ILE	N	N	119.751
150	1	39	CYS	H	H	8.276
151	1	39	CYS	C	C	177.559
152	1	39	CYS	CA	C	65.332
153	1	39	CYS	N	N	117.470
154	1	40	TYR	H	H	8.941
155	1	40	TYR	C	C	178.898
156	1	40	TYR	CA	C	59.126
157	1	40	TYR	N	N	119.815
158	1	41	CYS	H	H	8.724
159	1	41	CYS	C	C	176.447
160	1	41	CYS	CA	C	65.420
161	1	41	CYS	N	N	118.809
162	1	42	ALA	H	H	8.368
163	1	42	ALA	C	C	178.536
164	1	42	ALA	CA	C	55.162
165	1	42	ALA	N	N	120.678
166	1	43	SER	H	H	8.532
167	1	43	SER	C	C	177.614
168	1	43	SER	CA	C	62.874
169	1	43	SER	N	N	111.734
170	1	44	PHE	H	H	8.763
171	1	44	PHE	C	C	175.477
172	1	44	PHE	CA	C	62.666
173	1	44	PHE	N	N	116.301
174	1	45	TRP	H	H	8.016
175	1	45	TRP	HE1	H	10.494
176	1	45	TRP	CA	C	56.909
177	1	45	TRP	CB	C	29.516
178	1	45	TRP	N	N	124.302
179	1	45	TRP	NE1	N	131.304
180	1	46	LEU	C	C	179.631
181	1	47	LEU	H	H	8.861
182	1	47	LEU	C	C	179.234
183	1	47	LEU	CA	C	57.611
184	1	47	LEU	N	N	121.404
185	1	48	ALA	H	H	8.440
186	1	48	ALA	C	C	179.091
187	1	48	ALA	CA	C	54.732
188	1	48	ALA	N	N	122.681
189	1	49	GLN	H	H	7.168
190	1	49	GLN	C	C	177.651
191	1	49	GLN	CA	C	56.050
192	1	49	GLN	N	N	113.430
193	1	50	THR	H	H	7.850
194	1	50	THR	C	C	176.796
195	1	50	THR	CA	C	64.606
196	1	50	THR	N	N	110.428
197	1	51	LEU	H	H	7.344
198	1	51	LEU	C	C	177.366
199	1	51	LEU	CA	C	56.676
200	1	51	LEU	N	N	121.716
201	1	52	ALA	H	H	7.627
202	1	52	ALA	C	C	177.441
203	1	52	ALA	CA	C	53.002
204	1	52	ALA	N	N	118.584
205	1	53	TYR	H	H	7.714
206	1	53	TYR	C	C	175.198
207	1	53	TYR	CA	C	58.266
208	1	53	TYR	N	N	113.951
209	1	54	ILE	H	H	7.913
210	1	54	ILE	CA	C	57.584
211	1	54	ILE	N	N	119.749
212	1	55	PRO	C	C	177.970
213	1	55	PRO	CA	C	62.494
214	1	56	THR	H	H	8.552
215	1	56	THR	C	C	176.565
216	1	56	THR	CA	C	66.516
217	1	56	THR	N	N	120.058
218	1	57	GLY	H	H	9.191
219	1	57	GLY	C	C	176.511
220	1	57	GLY	CA	C	46.969
221	1	57	GLY	N	N	109.321
222	1	58	ILE	H	H	6.951
223	1	58	ILE	C	C	177.807
224	1	58	ILE	CA	C	64.279
225	1	58	ILE	CB	C	36.422
226	1	58	ILE	N	N	121.694
227	1	59	ALA	H	H	8.102
228	1	59	ALA	C	C	179.324
229	1	59	ALA	CA	C	55.608
230	1	59	ALA	N	N	121.371
231	1	60	TYR	H	H	9.004
232	1	60	TYR	C	C	178.722
233	1	60	TYR	CA	C	61.232
234	1	60	TYR	N	N	117.654
235	1	61	ALA	H	H	8.203
236	1	61	ALA	C	C	178.842
237	1	61	ALA	CA	C	55.337
238	1	61	ALA	N	N	123.266
239	1	62	ILE	H	H	8.293
240	1	62	ILE	C	C	176.753
241	1	62	ILE	CA	C	65.168
242	1	62	ILE	N	N	116.970
243	1	63	TRP	H	H	8.482
244	1	63	TRP	HE1	H	11.480
245	1	63	TRP	C	C	179.442
246	1	63	TRP	CA	C	59.543
247	1	63	TRP	N	N	120.839
248	1	63	TRP	NE1	N	136.449
249	1	64	SER	H	H	8.353
250	1	64	SER	C	C	175.370
251	1	64	SER	CA	C	63.223
252	1	64	SER	N	N	111.558
253	1	65	GLY	H	H	7.915
254	1	65	GLY	C	C	173.413
255	1	65	GLY	CA	C	47.653
256	1	65	GLY	N	N	105.976
257	1	66	VAL	H	H	8.528
258	1	66	VAL	C	C	178.098
259	1	66	VAL	CA	C	65.934
260	1	66	VAL	N	N	118.165
261	1	67	GLY	H	H	8.899
262	1	67	GLY	C	C	175.725
263	1	67	GLY	CA	C	47.073
264	1	67	GLY	N	N	109.455
265	1	68	ILE	H	H	8.235
266	1	68	ILE	C	C	178.659
267	1	68	ILE	CA	C	65.861
268	1	68	ILE	N	N	119.729
269	1	69	VAL	H	H	7.158
270	1	69	VAL	C	C	177.411
271	1	69	VAL	CA	C	66.681
272	1	69	VAL	N	N	119.826
273	1	70	LEU	H	H	8.720
274	1	70	LEU	C	C	179.190
275	1	70	LEU	CA	C	58.040
276	1	70	LEU	N	N	118.305
277	1	71	ILE	H	H	9.360
278	1	71	ILE	C	C	179.578
279	1	71	ILE	CA	C	62.711
280	1	71	ILE	N	N	119.192
281	1	72	SER	H	H	7.533
282	1	72	SER	C	C	176.967
283	1	72	SER	CA	C	63.124
284	1	72	SER	N	N	120.962
285	1	73	LEU	H	H	8.205
286	1	73	LEU	C	C	178.802
287	1	73	LEU	CA	C	58.199
288	1	73	LEU	N	N	124.305
289	1	74	LEU	H	H	8.649
290	1	74	LEU	C	C	178.963
291	1	74	LEU	CA	C	58.102
292	1	74	LEU	CB	C	40.930
293	1	74	LEU	N	N	118.952
294	1	75	SER	H	H	8.237
295	1	75	SER	C	C	177.297
296	1	75	SER	CA	C	62.505
297	1	75	SER	N	N	114.902
298	1	76	TRP	H	H	7.942
299	1	76	TRP	HE1	H	10.372
300	1	76	TRP	C	C	178.000
301	1	76	TRP	CA	C	59.767
302	1	76	TRP	N	N	126.160
303	1	76	TRP	NE1	N	130.641
304	1	77	GLY	H	H	8.238
305	1	77	GLY	C	C	173.744
306	1	77	GLY	CA	C	46.940
307	1	77	GLY	N	N	104.825
308	1	78	PHE	H	H	8.362
309	1	78	PHE	C	C	176.806
310	1	78	PHE	CA	C	59.257
311	1	78	PHE	N	N	113.904
312	1	79	PHE	H	H	6.849
313	1	79	PHE	C	C	176.479
314	1	79	PHE	CA	C	55.200
315	1	79	PHE	N	N	112.304
316	1	80	GLY	H	H	7.488
317	1	80	GLY	C	C	174.861
318	1	80	GLY	CA	C	46.309
319	1	80	GLY	N	N	109.583
320	1	81	GLN	H	H	7.393
321	1	81	GLN	C	C	174.364
322	1	81	GLN	CA	C	56.065
323	1	81	GLN	N	N	118.934
324	1	82	ARG	H	H	8.054
325	1	82	ARG	C	C	175.325
326	1	82	ARG	CA	C	55.052
327	1	82	ARG	CB	C	30.482
328	1	82	ARG	N	N	126.758
329	1	83	LEU	H	H	7.050
330	1	83	LEU	C	C	174.816
331	1	83	LEU	CA	C	53.046
332	1	83	LEU	CB	C	43.452
333	1	83	LEU	N	N	122.558
334	1	84	ASP	H	H	7.487
335	1	84	ASP	C	C	175.338
336	1	84	ASP	CA	C	50.976
337	1	84	ASP	CB	C	39.677
338	1	84	ASP	N	N	119.268
339	1	85	LEU	H	H	8.693
340	1	85	LEU	CA	C	59.175
341	1	85	LEU	CB	C	41.280
342	1	85	LEU	N	N	118.524
343	1	86	PRO	C	C	177.824
344	1	86	PRO	CA	C	66.190
345	1	87	ALA	H	H	7.515
346	1	87	ALA	C	C	178.893
347	1	87	ALA	CA	C	55.552
348	1	87	ALA	N	N	117.240
349	1	88	ILE	H	H	8.142
350	1	88	ILE	C	C	178.468
351	1	88	ILE	CA	C	64.786
352	1	88	ILE	N	N	117.984
353	1	89	ILE	H	H	8.776
354	1	89	ILE	C	C	178.472
355	1	89	ILE	CA	C	64.318
356	1	89	ILE	N	N	119.424
357	1	90	GLY	H	H	8.735
358	1	90	GLY	C	C	175.926
359	1	90	GLY	CA	C	47.642
360	1	90	GLY	N	N	107.706
361	1	91	MET	H	H	8.788
362	1	91	MET	CA	C	60.159
363	1	91	MET	N	N	120.709
364	1	96	ALA	C	C	179.086
365	1	97	GLY	H	H	8.468
366	1	97	GLY	C	C	175.000
367	1	97	GLY	CA	C	48.425
368	1	97	GLY	N	N	105.129
369	1	98	VAL	H	H	8.446
370	1	98	VAL	CA	C	66.817
371	1	98	VAL	N	N	121.371
372	1	100	ILE	C	C	177.720
373	1	101	ILE	H	H	8.016
374	1	101	ILE	C	C	176.822
375	1	101	ILE	CA	C	65.693
376	1	101	ILE	N	N	117.780
377	1	102	ASN	H	H	7.593
378	1	102	ASN	C	C	176.098
379	1	102	ASN	CA	C	55.837
380	1	102	ASN	N	N	114.035
381	1	103	LEU	H	H	8.191
382	1	103	LEU	C	C	177.356
383	1	103	LEU	CA	C	55.620
384	1	103	LEU	N	N	114.781
385	1	104	LEU	H	H	7.567
386	1	104	LEU	C	C	176.682
387	1	104	LEU	CA	C	54.455
388	1	104	LEU	N	N	115.152
389	1	105	SER	H	H	7.109
390	1	105	SER	C	C	175.482
391	1	105	SER	CA	C	58.746
392	1	105	SER	CB	C	63.534
393	1	105	SER	N	N	112.481
394	1	106	ARG	H	H	9.349
395	1	106	ARG	C	C	176.642
396	1	106	ARG	CA	C	55.543
397	1	106	ARG	CB	C	29.708
398	1	106	ARG	N	N	127.288
399	1	107	SER	H	H	8.433
400	1	107	SER	C	C	174.027
401	1	107	SER	CA	C	58.561
402	1	107	SER	CB	C	63.162
403	1	107	SER	N	N	116.975
404	1	108	THR	H	H	7.630
405	1	108	THR	CA	C	58.989
406	1	108	THR	CB	C	69.286
407	1	108	THR	N	N	116.584
408	1	109	PRO	C	C	175.818
409	1	109	PRO	CA	C	63.173
410	1	109	PRO	CB	C	30.974
411	1	110	HIS	H	H	7.800
412	1	110	HIS	CA	C	56.624
413	1	110	HIS	CB	C	29.447
414	1	110	HIS	N	N	123.917
415	2	1	MET	H	H	7.942
416	2	1	MET	C	C	175.146
417	2	1	MET	CA	C	54.633
418	2	1	MET	CB	C	32.697
419	2	1	MET	N	N	119.968
420	2	2	ASN	H	H	8.293
421	2	2	ASN	CA	C	51.363
422	2	2	ASN	CB	C	38.306
423	2	2	ASN	N	N	122.626
424	2	3	PRO	C	C	178.048
425	2	3	PRO	CA	C	64.279
426	2	4	TYR	H	H	8.319
427	2	4	TYR	C	C	178.425
428	2	4	TYR	CA	C	61.664
429	2	4	TYR	N	N	116.756
430	2	5	ILE	H	H	7.819
431	2	5	ILE	C	C	178.301
432	2	5	ILE	CA	C	64.318
433	2	5	ILE	N	N	121.561
434	2	6	TYR	H	H	6.971
435	2	6	TYR	CA	C	61.162
436	2	6	TYR	N	N	119.352
437	2	7	LEU	C	C	178.860
438	2	8	GLY	H	H	8.784
439	2	8	GLY	C	C	175.762
440	2	8	GLY	CA	C	47.136
441	2	8	GLY	N	N	106.793
442	2	9	GLY	H	H	8.779
443	2	9	GLY	C	C	174.423
444	2	9	GLY	CA	C	47.412
445	2	9	GLY	N	N	109.877
446	2	10	ALA	H	H	8.828
447	2	10	ALA	C	C	181.691
448	2	10	ALA	CA	C	55.219
449	2	10	ALA	N	N	125.161
450	2	11	ILE	H	H	8.193
451	2	11	ILE	C	C	177.225
452	2	11	ILE	CA	C	64.467
453	2	11	ILE	N	N	120.514
454	2	12	LEU	H	H	8.426
455	2	12	LEU	C	C	178.330
456	2	12	LEU	CA	C	58.136
457	2	12	LEU	N	N	121.131
458	2	13	ALA	H	H	8.702
459	2	13	ALA	C	C	179.293
460	2	13	ALA	CA	C	55.389
461	2	13	ALA	N	N	119.286
462	2	14	GLN	H	H	7.625
463	2	14	GLN	C	C	177.691
464	2	14	GLN	CA	C	59.674
465	2	14	GLN	N	N	117.096
466	2	15	VAL	H	H	8.303
467	2	15	VAL	C	C	179.057
468	2	15	VAL	CA	C	66.227
469	2	15	VAL	N	N	121.233
470	2	16	ILE	H	H	8.584
471	2	16	ILE	C	C	177.903
472	2	16	ILE	CA	C	65.075
473	2	16	ILE	N	N	122.431
474	2	17	GLY	H	H	8.367
475	2	17	GLY	C	C	174.381
476	2	17	GLY	CA	C	47.742
477	2	17	GLY	N	N	108.007
478	2	18	THR	H	H	8.736
479	2	18	THR	CA	C	65.988
480	2	18	THR	N	N	120.043
481	2	19	THR	C	C	176.193
482	2	19	THR	CA	C	67.622
483	2	20	LEU	H	H	8.181
484	2	20	LEU	C	C	178.871
485	2	20	LEU	CA	C	57.894
486	2	20	LEU	N	N	120.823
487	2	21	MET	H	H	8.122
488	2	21	MET	C	C	181.157
489	2	21	MET	CA	C	59.033
490	2	21	MET	N	N	121.097
491	2	22	LYS	H	H	7.664
492	2	22	LYS	C	C	178.153
493	2	22	LYS	CA	C	58.502
494	2	22	LYS	CB	C	30.505
495	2	22	LYS	N	N	123.073
496	2	23	PHE	H	H	7.524
497	2	23	PHE	C	C	175.583
498	2	23	PHE	CA	C	58.552
499	2	23	PHE	CB	C	37.834
500	2	23	PHE	N	N	117.911
501	2	24	SER	H	H	7.868
502	2	24	SER	C	C	173.757
503	2	24	SER	CA	C	60.075
504	2	24	SER	N	N	115.200
505	2	25	GLU	H	H	8.072
506	2	25	GLU	C	C	178.094
507	2	25	GLU	CA	C	55.887
508	2	25	GLU	CB	C	26.238
509	2	25	GLU	N	N	122.323
510	2	26	GLY	H	H	9.143
511	2	26	GLY	C	C	174.715
512	2	26	GLY	CA	C	46.892
513	2	26	GLY	N	N	113.246
514	2	27	PHE	H	H	7.900
515	2	27	PHE	CA	C	58.974
516	2	27	PHE	CB	C	36.015
517	2	27	PHE	N	N	114.105
518	2	28	THR	H	H	7.503
519	2	28	THR	C	C	175.461
520	2	28	THR	CA	C	61.930
521	2	28	THR	N	N	102.865
522	2	29	ARG	H	H	7.547
523	2	29	ARG	C	C	177.848
524	2	29	ARG	CA	C	54.228
525	2	29	ARG	CB	C	29.975
526	2	29	ARG	N	N	121.015
527	2	30	LEU	H	H	8.930
528	2	30	LEU	C	C	177.529
529	2	30	LEU	CA	C	59.628
530	2	30	LEU	CB	C	41.503
531	2	30	LEU	N	N	131.145
532	2	31	TRP	H	H	9.195
533	2	31	TRP	CA	C	61.723
534	2	31	TRP	CB	C	26.255
535	2	31	TRP	N	N	118.948
536	2	32	PRO	C	C	179.060
537	2	32	PRO	CA	C	65.362
538	2	33	SER	H	H	7.227
539	2	33	SER	C	C	175.247
540	2	33	SER	CA	C	63.445
541	2	33	SER	N	N	115.650
542	2	34	VAL	H	H	8.388
543	2	34	VAL	C	C	178.497
544	2	34	VAL	CA	C	66.476
545	2	34	VAL	CB	C	30.707
546	2	34	VAL	N	N	122.140
547	2	35	GLY	H	H	8.797
548	2	35	GLY	C	C	174.871
549	2	35	GLY	CA	C	47.786
550	2	35	GLY	N	N	105.934
551	2	36	THR	H	H	8.262
552	2	36	THR	CA	C	68.385
553	2	36	THR	N	N	121.611
554	2	37	ILE	H	H	7.738
555	2	37	ILE	C	C	177.660
556	2	37	ILE	CA	C	65.744
557	2	37	ILE	N	N	118.815
558	2	38	ILE	C	C	177.744
559	2	38	ILE	CA	C	63.924
560	2	39	CYS	H	H	8.271
561	2	39	CYS	C	C	177.825
562	2	39	CYS	CA	C	65.321
563	2	39	CYS	N	N	117.050
564	2	40	TYR	H	H	8.576
565	2	40	TYR	CA	C	58.663
566	2	40	TYR	N	N	118.949
567	2	41	CYS	C	C	179.066
568	2	41	CYS	CA	C	64.911
569	2	42	ALA	H	H	8.364
570	2	42	ALA	C	C	178.773
571	2	42	ALA	CA	C	55.191
572	2	42	ALA	N	N	122.002
573	2	43	SER	H	H	8.326
574	2	43	SER	C	C	177.557
575	2	43	SER	CA	C	62.339
576	2	43	SER	N	N	112.697
577	2	44	PHE	H	H	8.553
578	2	44	PHE	C	C	175.454
579	2	44	PHE	CA	C	62.974
580	2	44	PHE	N	N	121.652
581	2	45	TRP	H	H	8.058
582	2	45	TRP	CA	C	56.946
583	2	45	TRP	N	N	123.662
584	2	46	LEU	C	C	179.356
585	2	47	LEU	H	H	8.580
586	2	47	LEU	C	C	179.208
587	2	47	LEU	CA	C	57.527
588	2	47	LEU	N	N	122.436
589	2	48	ALA	H	H	8.431
590	2	48	ALA	C	C	180.622
591	2	48	ALA	CA	C	55.156
592	2	48	ALA	CB	C	17.703
593	2	48	ALA	N	N	121.460
594	2	49	GLN	H	H	7.295
595	2	49	GLN	CA	C	56.106
596	2	49	GLN	N	N	115.082
597	2	50	THR	C	C	177.020
598	2	51	LEU	H	H	6.983
599	2	51	LEU	C	C	176.525
600	2	51	LEU	CA	C	55.585
601	2	51	LEU	N	N	118.132
602	2	52	ALA	H	H	6.990
603	2	52	ALA	C	C	177.426
604	2	52	ALA	CA	C	52.996
605	2	52	ALA	N	N	119.837
606	2	53	TYR	H	H	7.471
607	2	53	TYR	C	C	174.712
608	2	53	TYR	CA	C	57.878
609	2	53	TYR	N	N	113.127
610	2	54	ILE	H	H	7.719
611	2	54	ILE	CA	C	57.264
612	2	54	ILE	N	N	119.243
613	2	55	PRO	C	C	177.319
614	2	55	PRO	CA	C	62.998
615	2	56	THR	H	H	9.084
616	2	56	THR	C	C	176.504
617	2	56	THR	CA	C	66.632
618	2	56	THR	N	N	123.998
619	2	57	GLY	H	H	10.095
620	2	57	GLY	C	C	175.402
621	2	57	GLY	CA	C	47.329
622	2	57	GLY	N	N	107.454
623	2	58	ILE	H	H	6.534
624	2	58	ILE	C	C	177.331
625	2	58	ILE	CA	C	64.673
626	2	58	ILE	N	N	118.440
627	2	59	ALA	H	H	8.024
628	2	59	ALA	C	C	178.611
629	2	59	ALA	CA	C	55.463
630	2	59	ALA	CB	C	19.937
631	2	59	ALA	N	N	122.076
632	2	60	TYR	H	H	8.908
633	2	60	TYR	C	C	174.998
634	2	60	TYR	CA	C	61.685
635	2	60	TYR	N	N	118.135
636	2	61	ALA	H	H	8.230
637	2	61	ALA	C	C	179.425
638	2	61	ALA	CA	C	55.172
639	2	61	ALA	N	N	123.605
640	2	62	ILE	H	H	8.514
641	2	62	ILE	C	C	177.528
642	2	62	ILE	CA	C	66.251
643	2	62	ILE	N	N	117.887
644	2	63	TRP	H	H	8.963
645	2	63	TRP	HE1	H	8.676
646	2	63	TRP	C	C	178.227
647	2	63	TRP	CA	C	60.334
648	2	63	TRP	N	N	121.803
649	2	63	TRP	NE1	N	124.872
650	2	64	SER	H	H	8.208
651	2	64	SER	C	C	178.140
652	2	64	SER	CA	C	60.424
653	2	64	SER	N	N	111.963
654	2	65	GLY	H	H	8.586
655	2	65	GLY	C	C	174.638
656	2	65	GLY	CA	C	46.592
657	2	65	GLY	N	N	109.680
658	2	66	VAL	H	H	9.128
659	2	66	VAL	C	C	177.961
660	2	66	VAL	CA	C	66.257
661	2	66	VAL	N	N	121.547
662	2	67	GLY	H	H	7.322
663	2	67	GLY	C	C	174.351
664	2	67	GLY	CA	C	47.582
665	2	67	GLY	N	N	105.610
666	2	68	ILE	H	H	6.802
667	2	68	ILE	C	C	178.045
668	2	68	ILE	CA	C	61.255
669	2	68	ILE	N	N	118.749
670	2	69	VAL	H	H	7.360
671	2	69	VAL	C	C	177.095
672	2	69	VAL	CA	C	66.710
673	2	69	VAL	N	N	123.658
674	2	70	LEU	H	H	7.962
675	2	70	LEU	C	C	178.640
676	2	70	LEU	CA	C	57.800
677	2	70	LEU	N	N	117.118
678	2	71	ILE	H	H	8.062
679	2	71	ILE	C	C	178.254
680	2	71	ILE	CA	C	64.440
681	2	71	ILE	N	N	118.772
682	2	72	SER	H	H	7.954
683	2	72	SER	CA	C	62.646
684	2	72	SER	N	N	118.719
685	2	73	LEU	C	C	179.460
686	2	74	LEU	H	H	8.517
687	2	74	LEU	C	C	179.300
688	2	74	LEU	CA	C	57.943
689	2	74	LEU	N	N	120.037
690	2	75	SER	H	H	8.456
691	2	75	SER	C	C	176.775
692	2	75	SER	CA	C	62.174
693	2	75	SER	N	N	117.233
694	2	76	TRP	H	H	7.863
695	2	76	TRP	C	C	177.986
696	2	76	TRP	CA	C	59.049
697	2	76	TRP	N	N	124.441
698	2	77	GLY	H	H	8.701
699	2	77	GLY	C	C	173.645
700	2	77	GLY	CA	C	46.719
701	2	77	GLY	N	N	105.575
702	2	78	PHE	H	H	8.150
703	2	78	PHE	C	C	176.132
704	2	78	PHE	CA	C	58.177
705	2	78	PHE	N	N	113.452
706	2	79	PHE	H	H	7.170
707	2	79	PHE	C	C	176.931
708	2	79	PHE	CA	C	56.737
709	2	79	PHE	N	N	114.385
710	2	80	GLY	H	H	7.917
711	2	80	GLY	C	C	174.682
712	2	80	GLY	CA	C	46.433
713	2	80	GLY	N	N	109.127
714	2	81	GLN	H	H	7.696
715	2	81	GLN	C	C	175.003
716	2	81	GLN	CA	C	54.945
717	2	81	GLN	CB	C	28.247
718	2	81	GLN	N	N	120.588
719	2	82	ARG	H	H	8.234
720	2	82	ARG	C	C	176.607
721	2	82	ARG	CA	C	55.727
722	2	82	ARG	CB	C	30.149
723	2	82	ARG	N	N	123.992
724	2	83	LEU	H	H	8.116
725	2	83	LEU	C	C	174.700
726	2	83	LEU	CA	C	53.793
727	2	83	LEU	CB	C	41.952
728	2	83	LEU	N	N	124.408
729	2	84	ASP	H	H	7.415
730	2	84	ASP	C	C	175.292
731	2	84	ASP	CA	C	51.018
732	2	84	ASP	CB	C	41.775
733	2	84	ASP	N	N	120.773
734	2	85	LEU	H	H	8.694
735	2	85	LEU	CA	C	59.242
736	2	85	LEU	CB	C	38.225
737	2	85	LEU	N	N	118.932
738	2	86	PRO	C	C	177.537
739	2	86	PRO	CA	C	66.273
740	2	86	PRO	CB	C	30.688
741	2	87	ALA	H	H	7.481
742	2	87	ALA	C	C	179.362
743	2	87	ALA	CA	C	55.395
744	2	87	ALA	CB	C	17.330
745	2	87	ALA	N	N	117.850
746	2	88	ILE	H	H	7.877
747	2	88	ILE	C	C	178.353
748	2	88	ILE	CA	C	64.505
749	2	88	ILE	N	N	117.988
750	2	89	ILE	H	H	8.639
751	2	89	ILE	C	C	178.467
752	2	89	ILE	CA	C	64.268
753	2	89	ILE	N	N	119.737
754	2	90	GLY	H	H	8.804
755	2	90	GLY	C	C	175.574
756	2	90	GLY	CA	C	47.646
757	2	90	GLY	N	N	107.637
758	2	91	MET	H	H	8.473
759	2	91	MET	CA	C	59.936
760	2	91	MET	N	N	120.031
761	2	95	CYS	C	C	176.639
762	2	95	CYS	CA	C	65.355
763	2	96	ALA	H	H	8.450
764	2	96	ALA	CA	C	54.962
765	2	96	ALA	N	N	120.300
766	2	100	ILE	C	C	178.404
767	2	101	ILE	H	H	8.411
768	2	101	ILE	C	C	177.645
769	2	101	ILE	CA	C	65.553
770	2	101	ILE	N	N	119.612
771	2	102	ASN	H	H	8.141
772	2	102	ASN	C	C	176.673
773	2	102	ASN	CA	C	56.624
774	2	102	ASN	CB	C	39.784
775	2	102	ASN	N	N	115.656
776	2	103	LEU	H	H	8.442
777	2	103	LEU	C	C	178.349
778	2	103	LEU	CA	C	56.374
779	2	103	LEU	N	N	114.829
780	2	104	LEU	H	H	7.794
781	2	104	LEU	C	C	177.109
782	2	104	LEU	CA	C	54.707
783	2	104	LEU	N	N	114.380
784	2	105	SER	H	H	7.515
785	2	105	SER	C	C	176.429
786	2	105	SER	CA	C	58.165
787	2	105	SER	CB	C	64.063
788	2	105	SER	N	N	112.080
789	2	106	ARG	H	H	10.057
790	2	106	ARG	C	C	177.089
791	2	106	ARG	CA	C	54.861
792	2	106	ARG	N	N	129.653
793	2	107	SER	H	H	8.465
794	2	107	SER	C	C	173.527
795	2	107	SER	CA	C	59.784
796	2	107	SER	CB	C	63.476
797	2	107	SER	N	N	117.871
798	2	108	THR	H	H	7.620
799	2	108	THR	CA	C	58.312
800	2	108	THR	CB	C	69.465
801	2	108	THR	N	N	114.695
802	2	109	PRO	C	C	175.774
803	2	109	PRO	CA	C	63.090
804	2	109	PRO	CB	C	30.984
805	2	110	HIS	H	H	7.852
806	2	110	HIS	CA	C	56.650
807	2	110	HIS	CB	C	29.836
808	2	110	HIS	N	N	123.880

Chemical Shifts 2

¹³C: 474, ¹⁵N: 172 assignments Detail

ID	Entity ID	Seq ID	Comp ID	Atom ID	Atom type	Val
809	1	4	TYR	C	C	177.827
810	1	4	TYR	CA	C	62.190
811	1	4	TYR	N	N	117.100
812	1	5	ILE	CA	C	65.059
813	1	5	ILE	CB	C	37.326
814	1	5	ILE	N	N	121.648
815	1	6	TYR	CA	C	62.611
816	1	6	TYR	CB	C	37.521
817	1	6	TYR	N	N	116.948
818	1	7	LEU	C	C	177.983
819	1	7	LEU	CA	C	57.747
820	1	7	LEU	CB	C	41.535
821	1	7	LEU	N	N	118.187
822	1	8	GLY	C	C	175.103
823	1	8	GLY	CA	C	47.681
824	1	8	GLY	N	N	105.222
825	1	9	GLY	C	C	173.557
826	1	9	GLY	CA	C	48.091
827	1	9	GLY	N	N	107.880
828	1	10	ALA	C	C	180.583
829	1	10	ALA	CA	C	55.572
830	1	10	ALA	CB	C	18.552
831	1	10	ALA	N	N	125.582
832	1	11	ILE	C	C	177.049
833	1	11	ILE	CA	C	64.494
834	1	11	ILE	CB	C	37.659
835	1	11	ILE	N	N	121.022
836	1	12	LEU	C	C	177.840
837	1	12	LEU	CA	C	57.699
838	1	12	LEU	CB	C	41.513
839	1	12	LEU	N	N	117.990
840	1	13	ALA	C	C	179.266
841	1	13	ALA	CA	C	55.649
842	1	13	ALA	CB	C	17.303
843	1	13	ALA	N	N	118.196
844	1	14	GLU	CA	C	61.513
845	1	14	GLU	N	N	118.642
846	1	15	VAL	C	C	179.490
847	1	15	VAL	CA	C	66.076
848	1	15	VAL	N	N	117.540
849	1	16	ILE	C	C	177.764
850	1	16	ILE	CA	C	66.412
851	1	16	ILE	CB	C	36.155
852	1	16	ILE	N	N	122.486
853	1	17	GLY	C	C	175.880
854	1	17	GLY	CA	C	48.318
855	1	17	GLY	N	N	110.174
856	1	18	THR	C	C	175.562
857	1	18	THR	CA	C	66.111
858	1	18	THR	CB	C	67.474
859	1	18	THR	N	N	124.555
860	1	19	THR	C	C	177.556
861	1	19	THR	CA	C	67.953
862	1	19	THR	N	N	121.899
863	1	20	LEU	C	C	178.498
864	1	20	LEU	CA	C	58.032
865	1	20	LEU	CB	C	41.364
866	1	20	LEU	N	N	122.288
867	1	21	MET	C	C	182.274
868	1	21	MET	CA	C	58.946
869	1	21	MET	CB	C	33.125
870	1	21	MET	N	N	122.423
871	1	22	LYS	C	C	178.389
872	1	22	LYS	CA	C	60.193
873	1	22	LYS	CB	C	30.735
874	1	22	LYS	N	N	125.930
875	1	23	PHE	C	C	175.256
876	1	23	PHE	CA	C	58.075
877	1	23	PHE	CB	C	39.831
878	1	23	PHE	N	N	120.724
879	1	24	SER	C	C	173.420
880	1	24	SER	CA	C	60.400
881	1	24	SER	CB	C	64.232
882	1	24	SER	N	N	112.362
883	1	25	GLU	C	C	178.257
884	1	25	GLU	CA	C	55.928
885	1	25	GLU	CB	C	26.387
886	1	25	GLU	N	N	120.706
887	1	26	GLY	C	C	175.288
888	1	26	GLY	CA	C	46.139
889	1	26	GLY	N	N	112.795
890	1	27	PHE	C	C	174.105
891	1	27	PHE	CA	C	60.164
892	1	27	PHE	CB	C	35.457
893	1	27	PHE	N	N	112.526
894	1	28	THR	C	C	175.043
895	1	28	THR	CA	C	62.023
896	1	28	THR	CB	C	70.666
897	1	28	THR	N	N	101.856
898	1	29	ARG	C	C	177.707
899	1	29	ARG	CA	C	54.308
900	1	29	ARG	CB	C	31.793
901	1	29	ARG	N	N	119.114
902	1	30	LEU	C	C	177.165
903	1	30	LEU	CA	C	59.916
904	1	30	LEU	CB	C	41.863
905	1	30	LEU	N	N	131.921
906	1	31	TRP	CA	C	61.940
907	1	31	TRP	N	N	119.196
908	1	32	PRO	C	C	178.207
909	1	32	PRO	CA	C	65.825
910	1	32	PRO	CB	C	31.693
911	1	32	PRO	N	N	132.859
912	1	33	SER	C	C	175.388
913	1	33	SER	CA	C	64.130
914	1	33	SER	CB	C	62.596
915	1	33	SER	N	N	112.720
916	1	34	VAL	C	C	178.125
917	1	34	VAL	CA	C	67.114
918	1	34	VAL	CB	C	31.943
919	1	34	VAL	N	N	122.434
920	1	35	GLY	C	C	174.895
921	1	35	GLY	CA	C	48.927
922	1	35	GLY	N	N	104.783
923	1	36	THR	C	C	175.316
924	1	36	THR	CA	C	68.856
925	1	36	THR	CB	C	68.961
926	1	36	THR	N	N	121.101
927	1	37	ILE	CA	C	66.549
928	1	37	ILE	CB	C	37.911
929	1	37	ILE	N	N	123.500
930	1	38	ILE	C	C	177.941
931	1	38	ILE	CA	C	66.393
932	1	38	ILE	CB	C	38.161
933	1	38	ILE	N	N	120.191
934	1	39	CYS	C	C	177.904
935	1	39	CYS	CA	C	65.739
936	1	39	CYS	CB	C	26.778
937	1	39	CYS	N	N	116.864
938	1	40	TYR	CA	C	59.365
939	1	40	TYR	CB	C	35.841
940	1	40	TYR	N	N	119.185
941	1	41	CYS	CA	C	65.755
942	1	41	CYS	CB	C	27.344
943	1	42	ALA	C	C	178.760
944	1	42	ALA	CA	C	55.582
945	1	42	ALA	CB	C	17.923
946	1	42	ALA	N	N	120.734
947	1	43	SER	C	C	177.483
948	1	43	SER	CA	C	62.583
949	1	43	SER	CB	C	64.707
950	1	43	SER	N	N	111.572
951	1	44	PHE	C	C	175.184
952	1	44	PHE	CA	C	64.087
953	1	44	PHE	N	N	115.282
954	1	46	LEU	CA	C	58.241
955	1	46	LEU	CB	C	41.535
956	1	47	LEU	C	C	179.872
957	1	47	LEU	CA	C	57.742
958	1	47	LEU	CB	C	41.622
959	1	47	LEU	N	N	121.230
960	1	48	ALA	C	C	178.789
961	1	48	ALA	CA	C	54.711
962	1	48	ALA	CB	C	17.378
963	1	48	ALA	N	N	122.975
964	1	49	GLN	CA	C	55.104
965	1	49	GLN	CB	C	25.883
966	1	49	GLN	N	N	114.028
967	1	50	THR	C	C	177.439
968	1	50	THR	CA	C	64.974
969	1	51	LEU	C	C	176.775
970	1	51	LEU	CA	C	55.921
971	1	51	LEU	CB	C	38.977
972	1	51	LEU	N	N	122.295
973	1	52	ALA	C	C	177.688
974	1	52	ALA	CA	C	52.921
975	1	52	ALA	CB	C	17.928
976	1	52	ALA	N	N	119.929
977	1	53	TYR	C	C	174.830
978	1	53	TYR	CA	C	58.345
979	1	53	TYR	CB	C	41.214
980	1	53	TYR	N	N	113.174
981	1	54	ILE	CA	C	57.780
982	1	54	ILE	N	N	120.393
983	1	56	THR	C	C	176.419
984	1	56	THR	CA	C	66.093
985	1	56	THR	CB	C	69.010
986	1	57	GLY	C	C	176.779
987	1	57	GLY	CA	C	47.201
988	1	57	GLY	N	N	109.130
989	1	58	ILE	C	C	176.718
990	1	58	ILE	CA	C	65.347
991	1	58	ILE	CB	C	37.662
992	1	58	ILE	N	N	120.998
993	1	59	ALA	C	C	179.040
994	1	59	ALA	CA	C	55.641
995	1	59	ALA	CB	C	18.257
996	1	59	ALA	N	N	120.163
997	1	60	TYR	C	C	179.256
998	1	60	TYR	CA	C	61.679
999	1	60	TYR	CB	C	38.456
1000	1	60	TYR	N	N	117.070
1001	1	61	ALA	C	C	178.746
1002	1	61	ALA	CA	C	55.842
1003	1	61	ALA	CB	C	19.372
1004	1	61	ALA	N	N	122.172
1005	1	62	ILE	C	C	178.495
1006	1	62	ILE	CA	C	65.830
1007	1	62	ILE	CB	C	38.835
1008	1	62	ILE	N	N	116.081
1009	1	63	TRP	C	C	180.000
1010	1	63	TRP	CA	C	60.353
1011	1	63	TRP	CB	C	29.952
1012	1	63	TRP	N	N	119.973
1013	1	64	SER	C	C	176.187
1014	1	64	SER	CA	C	63.169
1015	1	64	SER	N	N	111.280
1016	1	65	GLY	C	C	173.458
1017	1	65	GLY	CA	C	47.982
1018	1	65	GLY	N	N	105.841
1019	1	66	VAL	C	C	178.288
1020	1	66	VAL	CA	C	66.562
1021	1	66	VAL	CB	C	31.909
1022	1	66	VAL	N	N	117.527
1023	1	67	GLY	C	C	175.089
1024	1	67	GLY	CA	C	47.307
1025	1	67	GLY	N	N	109.251
1026	1	68	ILE	C	C	178.394
1027	1	68	ILE	CA	C	66.399
1028	1	68	ILE	CB	C	38.484
1029	1	68	ILE	N	N	119.706
1030	1	69	VAL	CA	C	66.228
1031	1	69	VAL	CB	C	38.472
1032	1	69	VAL	N	N	118.930
1033	1	70	LEU	C	C	179.073
1034	1	70	LEU	CA	C	58.486
1035	1	70	LEU	CB	C	41.904
1036	1	71	ILE	C	C	179.501
1037	1	71	ILE	CA	C	62.008
1038	1	71	ILE	CB	C	36.166
1039	1	71	ILE	N	N	119.256
1040	1	72	SER	C	C	177.425
1041	1	72	SER	CA	C	63.234
1042	1	72	SER	CB	C	62.556
1043	1	72	SER	N	N	119.633
1044	1	73	LEU	CA	C	58.464
1045	1	73	LEU	CB	C	42.066
1046	1	73	LEU	N	N	123.761
1047	1	74	LEU	C	C	179.195
1048	1	74	LEU	CA	C	58.265
1049	1	74	LEU	CB	C	41.820
1050	1	74	LEU	N	N	119.774
1051	1	75	SER	C	C	177.875
1052	1	75	SER	CA	C	62.954
1053	1	75	SER	N	N	115.797
1054	1	76	TRP	C	C	178.947
1055	1	76	TRP	CA	C	57.964
1056	1	76	TRP	N	N	125.676
1057	1	77	GLY	C	C	173.029
1058	1	77	GLY	CA	C	47.849
1059	1	77	GLY	N	N	105.220
1060	1	78	PHE	C	C	176.554
1061	1	78	PHE	CA	C	61.290
1062	1	78	PHE	CB	C	38.231
1063	1	78	PHE	N	N	112.513
1064	1	79	PHE	C	C	176.735
1065	1	79	PHE	CA	C	55.344
1066	1	79	PHE	CB	C	39.997
1067	1	79	PHE	N	N	111.597
1068	1	80	GLY	C	C	174.739
1069	1	80	GLY	CA	C	46.699
1070	1	80	GLY	N	N	109.745
1071	1	81	GLN	C	C	174.759
1072	1	81	GLN	CA	C	57.360
1073	1	81	GLN	CB	C	34.131
1074	1	81	GLN	N	N	118.981
1075	1	82	ARG	C	C	175.269
1076	1	82	ARG	CA	C	55.168
1077	1	82	ARG	CB	C	31.864
1078	1	82	ARG	N	N	127.712
1079	1	83	LEU	C	C	175.080
1080	1	83	LEU	CA	C	52.679
1081	1	84	ASP	C	C	175.185
1082	1	84	ASP	CA	C	50.970
1083	1	84	ASP	CB	C	41.550
1084	1	84	ASP	N	N	119.842
1085	1	85	LEU	C	C	176.035
1086	1	85	LEU	CA	C	59.484
1087	1	85	LEU	N	N	118.079
1088	1	86	PRO	C	C	177.918
1089	1	86	PRO	CA	C	66.216
1090	1	86	PRO	CB	C	31.783
1091	1	86	PRO	N	N	132.913
1092	1	87	ALA	C	C	178.981
1093	1	87	ALA	CA	C	55.964
1094	1	87	ALA	CB	C	18.488
1095	1	87	ALA	N	N	117.504
1096	1	88	ILE	CA	C	65.426
1097	1	88	ILE	CB	C	38.600
1098	1	88	ILE	N	N	117.667
1099	1	89	ILE	C	C	178.413
1100	1	89	ILE	CA	C	64.573
1101	1	89	ILE	CB	C	37.698
1102	1	89	ILE	N	N	118.603
1103	1	90	GLY	C	C	176.044
1104	1	90	GLY	CA	C	47.904
1105	1	90	GLY	N	N	107.189
1106	1	91	MET	CA	C	60.447
1107	1	91	MET	CB	C	33.058
1108	1	91	MET	N	N	120.694
1109	1	92	MET	CA	C	58.750
1110	1	92	MET	N	N	119.359
1111	1	93	LEU	CA	C	55.863
1112	1	94	ILE	CA	C	63.678
1113	1	94	ILE	CB	C	38.471
1114	1	94	ILE	N	N	118.001
1115	1	95	CYS	CA	C	63.353
1116	1	95	CYS	CB	C	27.042
1117	1	95	CYS	N	N	118.325
1118	1	96	ALA	C	C	179.078
1119	1	96	ALA	CA	C	55.626
1120	1	96	ALA	CB	C	18.603
1121	1	96	ALA	N	N	118.758
1122	1	97	GLY	CA	C	49.082
1123	1	97	GLY	N	N	104.855
1124	1	98	VAL	C	C	179.237
1125	1	98	VAL	CA	C	67.219
1126	1	98	VAL	CB	C	31.925
1127	1	98	VAL	N	N	119.880
1128	1	99	LEU	CA	C	58.710
1129	1	99	LEU	CB	C	41.972
1130	1	99	LEU	N	N	120.038
1131	1	100	ILE	C	C	178.712
1132	1	100	ILE	CA	C	58.558
1133	1	100	ILE	CB	C	40.805
1134	1	101	ILE	C	C	177.202
1135	1	101	ILE	CA	C	65.618
1136	1	101	ILE	N	N	117.848
1137	1	102	ASN	C	C	177.190
1138	1	102	ASN	CA	C	56.371
1139	1	102	ASN	CB	C	39.047
1140	1	102	ASN	N	N	114.456
1141	1	103	LEU	CA	C	55.988
1142	1	103	LEU	CB	C	43.105
1143	1	103	LEU	N	N	114.137
1144	1	104	LEU	C	C	177.028
1145	1	104	LEU	CA	C	55.222
1146	1	104	LEU	CB	C	45.147
1147	1	104	LEU	N	N	113.711
1148	1	105	SER	C	C	176.338
1149	1	105	SER	CA	C	58.558
1150	1	105	SER	CB	C	64.356
1151	1	105	SER	N	N	112.371
1152	1	106	ARG	C	C	177.445
1153	1	106	ARG	CA	C	54.478
1154	1	106	ARG	CB	C	31.040
1155	1	106	ARG	N	N	128.105
1156	2	7	LEU	C	C	178.956
1157	2	7	LEU	CA	C	57.816
1158	2	7	LEU	CB	C	41.995
1159	2	7	LEU	N	N	119.365
1160	2	8	GLY	C	C	175.753
1161	2	8	GLY	CA	C	47.735
1162	2	8	GLY	N	N	106.933
1163	2	9	GLY	C	C	174.476
1164	2	9	GLY	CA	C	48.226
1165	2	9	GLY	N	N	109.941
1166	2	10	ALA	C	C	182.562
1167	2	10	ALA	CA	C	55.518
1168	2	10	ALA	CB	C	18.923
1169	2	10	ALA	N	N	124.576
1170	2	11	ILE	C	C	176.577
1171	2	11	ILE	CA	C	65.693
1172	2	11	ILE	CB	C	38.145
1173	2	11	ILE	N	N	123.474
1174	2	12	LEU	C	C	178.283
1175	2	12	LEU	CA	C	58.540
1176	2	12	LEU	CB	C	41.688
1177	2	12	LEU	N	N	121.103
1178	2	13	ALA	C	C	179.119
1179	2	13	ALA	CA	C	55.775
1180	2	13	ALA	CB	C	17.501
1181	2	13	ALA	N	N	118.672
1182	2	14	GLN	C	C	176.722
1183	2	14	GLN	CA	C	59.869
1184	2	14	GLN	CB	C	28.499
1185	2	14	GLN	N	N	116.282
1186	2	15	VAL	C	C	179.667
1187	2	15	VAL	CA	C	65.879
1188	2	15	VAL	N	N	117.862
1189	2	16	ILE	CA	C	65.930
1190	2	16	ILE	CB	C	37.416
1191	2	16	ILE	N	N	122.791
1192	2	17	GLY	C	C	174.692
1193	2	17	GLY	CA	C	48.311
1194	2	17	GLY	N	N	107.083
1195	2	18	THR	CA	C	65.739
1196	2	18	THR	CB	C	68.907
1197	2	18	THR	N	N	119.925
1198	2	19	THR	C	C	175.956
1199	2	19	THR	CA	C	67.989
1200	2	19	THR	N	N	119.803
1201	2	20	LEU	C	C	179.203
1202	2	20	LEU	CA	C	58.181
1203	2	20	LEU	CB	C	41.803
1204	2	20	LEU	N	N	120.595
1205	2	21	MET	C	C	181.074
1206	2	21	MET	CA	C	59.443
1207	2	21	MET	CB	C	32.078
1208	2	21	MET	N	N	120.995
1209	2	22	LYS	CA	C	58.889
1210	2	22	LYS	N	N	122.148
1211	2	23	PHE	C	C	175.562
1212	2	23	PHE	CA	C	58.496
1213	2	23	PHE	CB	C	39.517
1214	2	23	PHE	N	N	120.467
1215	2	24	SER	C	C	173.528
1216	2	24	SER	CA	C	60.181
1217	2	24	SER	CB	C	65.029
1218	2	24	SER	N	N	114.763
1219	2	25	GLU	C	C	178.206
1220	2	25	GLU	CA	C	55.913
1221	2	25	GLU	CB	C	26.962
1222	2	25	GLU	N	N	122.643
1223	2	26	GLY	C	C	174.665
1224	2	26	GLY	CA	C	47.423
1225	2	26	GLY	N	N	113.283
1226	2	27	PHE	C	C	173.941
1227	2	27	PHE	CA	C	58.702
1228	2	27	PHE	N	N	111.980
1229	2	28	THR	C	C	175.177
1230	2	28	THR	CA	C	62.167
1231	2	28	THR	CB	C	70.820
1232	2	28	THR	N	N	101.636
1233	2	29	ARG	C	C	177.714
1234	2	29	ARG	CA	C	53.982
1235	2	29	ARG	CB	C	31.288
1236	2	29	ARG	N	N	119.321
1237	2	30	LEU	C	C	177.484
1238	2	30	LEU	CA	C	59.929
1239	2	30	LEU	CB	C	41.877
1240	2	30	LEU	N	N	131.137
1241	2	31	TRP	C	C	177.593
1242	2	31	TRP	CA	C	62.000
1243	2	31	TRP	CB	C	27.043
1244	2	31	TRP	N	N	118.930
1245	2	32	PRO	C	C	179.117
1246	2	32	PRO	CA	C	65.711
1247	2	32	PRO	CB	C	31.674
1248	2	32	PRO	N	N	132.967
1249	2	33	SER	C	C	175.220
1250	2	33	SER	CA	C	63.918
1251	2	33	SER	CB	C	62.506
1252	2	33	SER	N	N	115.348
1253	2	34	VAL	C	C	178.394
1254	2	34	VAL	CA	C	67.110
1255	2	34	VAL	CB	C	32.053
1256	2	34	VAL	N	N	122.603
1257	2	35	GLY	C	C	174.782
1258	2	35	GLY	CA	C	48.516
1259	2	35	GLY	N	N	103.923
1260	2	36	THR	CA	C	68.790
1261	2	36	THR	N	N	120.536
1262	2	37	ILE	CA	C	66.504
1263	2	37	ILE	N	N	119.524
1264	2	39	CYS	CA	C	65.576
1265	2	39	CYS	CB	C	26.242
1266	2	40	TYR	CA	C	57.689
1267	2	40	TYR	N	N	119.097
1268	2	42	ALA	C	C	178.656
1269	2	42	ALA	CA	C	55.421
1270	2	42	ALA	CB	C	17.701
1271	2	43	SER	C	C	177.398
1272	2	43	SER	CA	C	63.250
1273	2	43	SER	CB	C	64.673
1274	2	43	SER	N	N	111.444
1275	2	44	PHE	CA	C	60.475
1276	2	44	PHE	CB	C	38.121
1277	2	44	PHE	N	N	115.774
1278	2	47	LEU	C	C	179.730
1279	2	47	LEU	CA	C	57.541
1280	2	47	LEU	CB	C	42.345
1281	2	48	ALA	C	C	180.360
1282	2	48	ALA	CA	C	55.188
1283	2	48	ALA	CB	C	18.483
1284	2	48	ALA	N	N	121.033
1285	2	49	GLN	C	C	177.506
1286	2	49	GLN	CA	C	55.746
1287	2	49	GLN	CB	C	26.312
1288	2	49	GLN	N	N	114.283
1289	2	50	THR	C	C	177.236
1290	2	50	THR	CA	C	64.210
1291	2	50	THR	CB	C	69.706
1292	2	50	THR	N	N	106.791
1293	2	51	LEU	C	C	176.905
1294	2	51	LEU	CA	C	55.804
1295	2	51	LEU	CB	C	39.164
1296	2	51	LEU	N	N	117.679
1297	2	52	ALA	C	C	177.541
1298	2	52	ALA	CA	C	52.937
1299	2	52	ALA	CB	C	18.012
1300	2	52	ALA	N	N	119.912
1301	2	53	TYR	C	C	174.612
1302	2	53	TYR	CA	C	58.440
1303	2	53	TYR	CB	C	41.862
1304	2	53	TYR	N	N	113.009
1305	2	54	ILE	CA	C	57.985
1306	2	54	ILE	N	N	120.300
1307	2	55	PRO	C	C	176.865
1308	2	55	PRO	CA	C	63.216
1309	2	55	PRO	CB	C	32.916
1310	2	56	THR	C	C	176.513
1311	2	56	THR	CA	C	67.268
1312	2	56	THR	CB	C	68.436
1313	2	56	THR	N	N	124.839
1314	2	57	GLY	CA	C	47.659
1315	2	57	GLY	N	N	106.646
1316	2	58	ILE	C	C	177.289
1317	2	58	ILE	CA	C	65.020
1318	2	58	ILE	CB	C	38.276
1319	2	59	ALA	C	C	179.017
1320	2	59	ALA	CA	C	55.994
1321	2	59	ALA	CB	C	17.899
1322	2	59	ALA	N	N	122.334
1323	2	60	TYR	CA	C	62.197
1324	2	60	TYR	CB	C	38.419
1325	2	60	TYR	N	N	117.458
1326	2	61	ALA	CA	C	55.847
1327	2	61	ALA	CB	C	18.276
1328	2	61	ALA	N	N	121.915
1329	2	62	ILE	C	C	177.465
1330	2	62	ILE	CA	C	66.912
1331	2	62	ILE	CB	C	38.190
1332	2	62	ILE	N	N	117.179
1333	2	63	TRP	C	C	178.594
1334	2	63	TRP	CA	C	61.190
1335	2	63	TRP	CB	C	26.959
1336	2	63	TRP	N	N	120.578
1337	2	64	SER	C	C	177.227
1338	2	64	SER	CA	C	60.537
1339	2	64	SER	CB	C	63.385
1340	2	64	SER	N	N	111.527
1341	2	65	GLY	C	C	175.098
1342	2	65	GLY	CA	C	47.161
1343	2	65	GLY	N	N	108.792
1344	2	66	VAL	CA	C	66.684
1345	2	66	VAL	CB	C	29.878
1346	2	66	VAL	N	N	120.155
1347	2	67	GLY	C	C	174.805
1348	2	67	GLY	CA	C	47.627
1349	2	68	ILE	CA	C	62.158
1350	2	68	ILE	CB	C	41.699
1351	2	68	ILE	N	N	119.193
1352	2	69	VAL	CA	C	65.663
1353	2	69	VAL	N	N	117.803
1354	2	70	LEU	CA	C	58.248
1355	2	70	LEU	N	N	116.913
1356	2	73	LEU	C	C	179.299
1357	2	73	LEU	CA	C	58.330
1358	2	73	LEU	CB	C	41.665
1359	2	74	LEU	C	C	179.028
1360	2	74	LEU	CA	C	57.828
1361	2	74	LEU	CB	C	42.041
1362	2	74	LEU	N	N	120.995
1363	2	75	SER	C	C	177.274
1364	2	75	SER	CA	C	62.312
1365	2	75	SER	N	N	116.476
1366	2	76	TRP	CA	C	59.045
1367	2	76	TRP	N	N	125.095
1368	2	78	PHE	C	C	176.921
1369	2	79	PHE	CA	C	56.006
1370	2	79	PHE	CB	C	39.117
1371	2	79	PHE	N	N	113.689
1372	2	83	LEU	C	C	174.931
1373	2	84	ASP	C	C	175.159
1374	2	84	ASP	CA	C	51.073
1375	2	84	ASP	CB	C	41.435
1376	2	84	ASP	N	N	119.990
1377	2	85	LEU	C	C	176.278
1378	2	85	LEU	CA	C	59.461
1379	2	85	LEU	CB	C	38.626
1380	2	85	LEU	N	N	118.407
1381	2	86	PRO	C	C	177.594
1382	2	86	PRO	CA	C	66.600
1383	2	86	PRO	CB	C	31.482
1384	2	86	PRO	N	N	132.990
1385	2	87	ALA	C	C	179.220
1386	2	87	ALA	CA	C	55.815
1387	2	87	ALA	CB	C	17.747
1388	2	87	ALA	N	N	117.509
1389	2	88	ILE	C	C	178.257
1390	2	88	ILE	CA	C	65.436
1391	2	88	ILE	CB	C	38.236
1392	2	88	ILE	N	N	118.003
1393	2	89	ILE	C	C	178.134
1394	2	89	ILE	CA	C	65.953
1395	2	89	ILE	CB	C	37.867
1396	2	89	ILE	N	N	118.428
1397	2	90	GLY	C	C	175.655
1398	2	90	GLY	CA	C	47.892
1399	2	90	GLY	N	N	106.542
1400	2	91	MET	CA	C	60.252
1401	2	91	MET	N	N	119.789
1402	2	92	MET	C	C	178.557
1403	2	92	MET	CA	C	59.795
1404	2	92	MET	CB	C	32.795
1405	2	92	MET	N	N	119.141
1406	2	93	LEU	C	C	178.619
1407	2	93	LEU	CA	C	58.530
1408	2	93	LEU	CB	C	40.901
1409	2	93	LEU	N	N	119.380
1410	2	94	ILE	C	C	177.752
1411	2	94	ILE	CA	C	65.708
1412	2	94	ILE	CB	C	38.382
1413	2	94	ILE	N	N	118.118
1414	2	95	CYS	C	C	176.472
1415	2	95	CYS	CA	C	64.744
1416	2	95	CYS	CB	C	27.016
1417	2	95	CYS	N	N	116.533
1418	2	96	ALA	C	C	178.887
1419	2	96	ALA	CA	C	55.390
1420	2	96	ALA	CB	C	18.107
1421	2	96	ALA	N	N	119.791
1422	2	97	GLY	C	C	175.198
1423	2	97	GLY	CA	C	49.167
1424	2	97	GLY	N	N	105.201
1425	2	98	VAL	C	C	177.094
1426	2	98	VAL	CA	C	67.220
1427	2	98	VAL	CB	C	31.661
1428	2	98	VAL	N	N	119.975
1429	2	99	LEU	CA	C	58.354
1430	2	99	LEU	N	N	117.083
1431	2	100	ILE	C	C	179.052
1432	2	100	ILE	CA	C	62.123
1433	2	100	ILE	CB	C	36.320
1434	2	101	ILE	C	C	178.160
1435	2	101	ILE	CA	C	65.274
1436	2	101	ILE	CB	C	37.011
1437	2	101	ILE	N	N	121.841
1438	2	102	ASN	CA	C	56.677
1439	2	102	ASN	CB	C	38.456
1440	2	102	ASN	N	N	115.884
1441	2	103	LEU	C	C	178.141
1442	2	103	LEU	CA	C	55.716
1443	2	103	LEU	CB	C	42.811
1444	2	104	LEU	C	C	176.913
1445	2	104	LEU	CA	C	54.864
1446	2	104	LEU	CB	C	45.198
1447	2	104	LEU	N	N	113.662
1448	2	105	SER	C	C	176.135
1449	2	105	SER	CA	C	58.452
1450	2	105	SER	CB	C	64.401
1451	2	105	SER	N	N	112.374
1452	2	106	ARG	CA	C	54.515
1453	2	106	ARG	CB	C	31.197
1454	2	106	ARG	N	N	127.884

Release date

2023-11-03

Citation

Dynamics underlie the drug recognition mechanism by the efflux transporter EmrE
Li, J., Sae Her, A., Besch, A., Ramirez, B., Crames, M., Banigan, J.R., Mueller, C., Marsiglia, W.M., Zhang, Y., Traaseth, N.J.
Nat. Commun. (2024), 15, 4537-4537, PubMed 38806470 , DOI 10.1038/s41467-024-48803-2 , Abstract

Entries sharing articles BMRB: 1 entries Detail

BMRB: 31125 released on 2023-12-03
Title EmrE structure in the proton-bound state (WT/L51I heterodimer)

Related entities 1. SMR family multidrug efflux protein EmrE, entity 1, : 1 : 8 : 2 : 2 : 76 entities Detail

Related entities 2. SMR family multidrug efflux protein EmrE, entity 2, : 1 : 1 : 9 : 75 entities Detail

Experiments performed 51 experiments Detail

1 2D 1H-13C HSQC

Instrument

Bruker AVANCE III - 600 MHz Solution NMR (NYU)

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 5.6, Details 0.5 mM U-15N, U-2H, 13CH3-ILV EmrE, 0.8 mM [U-2H] EmrE(E14Q), 37.2 mM 2H-54 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 112.7 mM 2H-22 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 10.4 mM TPP, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	EmrE	[U-15N; U-2H; 13CH3-ILV]	0.5 mM
2	EmrE(E14Q)	[U-2H]	0.8 mM
3	1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine	2H-54	37.2 mM
4	1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine	2H-22	112.7 mM
5	sodium chloride	natural abundance	20 mM
6	Na2HPO4	natural abundance	150 mM
7	TPP	natural abundance	10.4 mM

2 2D 1H-15N TROSY

Instrument

Bruker AVANCE III - 600 MHz Solution NMR (NYU)

Sample

#	Name	Isotope labeling	Concentration
1	EmrE	[U-15N; U-2H; 13CH3-ILV]	0.5 mM
2	EmrE(E14Q)	[U-2H]	0.8 mM
3	1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine	2H-54	37.2 mM
4	1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine	2H-22	112.7 mM
5	sodium chloride	natural abundance	20 mM
6	Na2HPO4	natural abundance	150 mM
7	TPP	natural abundance	10.4 mM

3 2D 1H-13C HSQC

Instrument

Bruker AVANCE III - 600 MHz Solution NMR (NYU)

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 5.6, Details 0.4 mM U-15N, U-2H, 13CH3-ILV EmrE, 0.7 mM [U-2H] EmrE(E14Q), 30.8 mM 2H-54 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 93.2 mM 2H-22 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 8.8 mM TPP, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
8	EmrE	[U-15N; U-2H; 13CH3-ILV]	0.4 mM
9	EmrE(E14Q)	[U-2H]	0.7 mM
10	1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine	2H-54	30.8 mM
11	1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine	2H-22	93.2 mM
12	sodium chloride	natural abundance	20 mM
13	Na2HPO4	natural abundance	150 mM
14	TPP	natural abundance	8.8 mM

4 2D 1H-15N TROSY

Instrument

Bruker AVANCE III - 600 MHz Solution NMR (NYU)

Sample

#	Name	Isotope labeling	Concentration
8	EmrE	[U-15N; U-2H; 13CH3-ILV]	0.4 mM
9	EmrE(E14Q)	[U-2H]	0.7 mM
10	1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine	2H-54	30.8 mM
11	1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine	2H-22	93.2 mM
12	sodium chloride	natural abundance	20 mM
13	Na2HPO4	natural abundance	150 mM
14	TPP	natural abundance	8.8 mM

5 2D 1H-13C HSQC

Instrument

Bruker AVANCE III - 600 MHz Solution NMR (NYU)

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 5.6, Details 0.76 mM U-15N, U-2H, 13CH3-ILV EmrE, 1.24 mM [U-2H] EmrE(E14Q), 63.7 mM 2H-54 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 198.5 mM 2H-22 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 16 mM TPP, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
15	EmrE	[U-15N; U-2H; 13CH3-ILV]	0.76 mM
16	EmrE(E14Q)	[U-2H]	1.24 mM
17	1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine	2H-54	63.7 mM
18	1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine	2H-22	198.5 mM
19	sodium chloride	natural abundance	20 mM
20	Na2HPO4	natural abundance	150 mM
21	TPP	natural abundance	16 mM

6 2D 1H-15N TROSY

Instrument

Bruker AVANCE III - 600 MHz Solution NMR (NYU)

Sample

#	Name	Isotope labeling	Concentration
15	EmrE	[U-15N; U-2H; 13CH3-ILV]	0.76 mM
16	EmrE(E14Q)	[U-2H]	1.24 mM
17	1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine	2H-54	63.7 mM
18	1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine	2H-22	198.5 mM
19	sodium chloride	natural abundance	20 mM
20	Na2HPO4	natural abundance	150 mM
21	TPP	natural abundance	16 mM

7 2D 1H-13C HSQC

Instrument

Bruker AVANCE III - 600 MHz Solution NMR (NYU)

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 5.6, Details 0.6 mM U-15N, U-2H, 13CH3-ILV EmrE, 0.4 mM [U-2H] EmrE(E14Q), 25.7 mM 2H-54 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 78.0 mM 2H-22 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 8.0 mM TPP, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
22	EmrE	[U-15N; U-2H; 13CH3-ILV]	0.6 mM
23	EmrE(E14Q)	[U-2H]	0.4 mM
24	1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine	2H-54	25.7 mM
25	1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine	2H-22	78.0 mM
26	sodium chloride	natural abundance	20 mM
27	Na2HPO4	natural abundance	150 mM
28	TPP	natural abundance	8.0 mM

8 2D 1H-15N TROSY

Instrument

Bruker AVANCE III - 600 MHz Solution NMR (NYU)

Sample

#	Name	Isotope labeling	Concentration
22	EmrE	[U-15N; U-2H; 13CH3-ILV]	0.6 mM
23	EmrE(E14Q)	[U-2H]	0.4 mM
24	1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine	2H-54	25.7 mM
25	1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine	2H-22	78.0 mM
26	sodium chloride	natural abundance	20 mM
27	Na2HPO4	natural abundance	150 mM
28	TPP	natural abundance	8.0 mM

9 2D 1H-13C HSQC

Instrument

Bruker AVANCE III - 600 MHz Solution NMR (NYU)

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 5.6, Details 0.5 mM [U-2H] EmrE, 0.3 mM U-15N, U-2H, 13CH3-ILV EmrE(E14Q), 20 mM 2H-54 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 60.7 mM 2H-22 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 6.4 mM TPP, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
29	EmrE	[U-2H]	0.5 mM
30	EmrE(E14Q)	[U-15N; U-2H; 13CH3-ILV]	0.3 mM
31	1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine	2H-54	20 mM
32	1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine	2H-22	60.7 mM
33	sodium chloride	natural abundance	20 mM
34	Na2HPO4	natural abundance	150 mM
35	TPP	natural abundance	6.4 mM

10 2D 1H-15N TROSY

Instrument

Bruker AVANCE III - 600 MHz Solution NMR (NYU)

Sample

#	Name	Isotope labeling	Concentration
29	EmrE	[U-2H]	0.5 mM
30	EmrE(E14Q)	[U-15N; U-2H; 13CH3-ILV]	0.3 mM
31	1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine	2H-54	20 mM
32	1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine	2H-22	60.7 mM
33	sodium chloride	natural abundance	20 mM
34	Na2HPO4	natural abundance	150 mM
35	TPP	natural abundance	6.4 mM

11 2D 1H-13C HSQC

Instrument

Bruker AVANCE III - 600 MHz Solution NMR (NYU)

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 5.6, Details 0.5 mM [U-2H] EmrE, 0.3 mM U-15N, U-2H, 13CH3-ILV EmrE(E14Q), 28.8 mM 2H-54 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 90.2 mM 2H-22 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 6.4 mM TPP, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
36	EmrE	[U-2H]	0.5 mM
37	EmrE(E14Q)	[U-15N; U-2H; 13CH3-ILV]	0.3 mM
38	1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine	2H-54	28.8 mM
39	1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine	2H-22	90.2 mM
40	sodium chloride	natural abundance	20 mM
41	Na2HPO4	natural abundance	150 mM
42	TPP	natural abundance	6.4 mM

12 2D 1H-15N TROSY

Instrument

Bruker AVANCE III - 600 MHz Solution NMR (NYU)

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 5.6, Details 0.5 mM [U-2H] EmrE, 0.3 mM U-15N, U-2H, 13CH3-ILV EmrE(E14Q), 28.8 mM 2H-54 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 90.2 mM 2H-22 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 6.4 mM TPP, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
36	EmrE	[U-2H]	0.5 mM
37	EmrE(E14Q)	[U-15N; U-2H; 13CH3-ILV]	0.3 mM
38	1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine	2H-54	28.8 mM
39	1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine	2H-22	90.2 mM
40	sodium chloride	natural abundance	20 mM
41	Na2HPO4	natural abundance	150 mM
42	TPP	natural abundance	6.4 mM

13 2D 1H-13C HSQC

Instrument

Bruker AVANCE III - 600 MHz Solution NMR (NYU)

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 5.6, Details 0.7 mM [U-2H] EmrE, 0.45 mM U-15N, U-2H, 13CH3-ILV EmrE(E14Q), 34.9 mM 2H-54 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 108.2 mM 2H-22 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 9.2 mM TPP, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
43	EmrE	[U-2H]	0.7 mM
44	EmrE(E14Q)	[U-15N; U-2H; 13CH3-ILV]	0.45 mM
45	1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine	2H-54	34.9 mM
46	1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine	2H-22	108.2 mM
47	sodium chloride	natural abundance	20 mM
48	Na2HPO4	natural abundance	150 mM
49	TPP	natural abundance	9.2 mM

14 2D 1H-15N TROSY

Instrument

Bruker AVANCE III - 600 MHz Solution NMR (NYU)

Sample

#	Name	Isotope labeling	Concentration
43	EmrE	[U-2H]	0.7 mM
44	EmrE(E14Q)	[U-15N; U-2H; 13CH3-ILV]	0.45 mM
45	1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine	2H-54	34.9 mM
46	1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine	2H-22	108.2 mM
47	sodium chloride	natural abundance	20 mM
48	Na2HPO4	natural abundance	150 mM
49	TPP	natural abundance	9.2 mM

15 2D 1H-13C HSQC

Instrument

Bruker AVANCE III - 600 MHz Solution NMR (NYU)

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 5.6, Details 0.5 mM [U-2H] EmrE, 0.3 mM U-15N, U-2H, 13CH3-ILV EmrE(E14Q), 22.2 mM 2H-54 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 67.2 mM 2H-22 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 6.4 mM TPP, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
50	EmrE	[U-2H]	0.5 mM
51	EmrE(E14Q)	[U-15N; U-2H; 13CH3-ILV]	0.3 mM
52	1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine	2H-54	22.2 mM
53	1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine	2H-22	67.2 mM
54	sodium chloride	natural abundance	20 mM
55	Na2HPO4	natural abundance	150 mM
56	TPP	natural abundance	6.4 mM

16 2D 1H-15N TROSY

Instrument

Bruker AVANCE III - 600 MHz Solution NMR (NYU)

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 5.6, Details 0.5 mM [U-2H] EmrE, 0.3 mM U-15N, U-2H, 13CH3-ILV EmrE(E14Q), 22.2 mM 2H-54 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 67.2 mM 2H-22 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 6.4 mM TPP, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
50	EmrE	[U-2H]	0.5 mM
51	EmrE(E14Q)	[U-15N; U-2H; 13CH3-ILV]	0.3 mM
52	1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine	2H-54	22.2 mM
53	1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine	2H-22	67.2 mM
54	sodium chloride	natural abundance	20 mM
55	Na2HPO4	natural abundance	150 mM
56	TPP	natural abundance	6.4 mM

17 2D 1H-13C HSQC

Instrument

Bruker AVANCE III - 600 MHz Solution NMR (NYU)

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 5.6, Details 0.83 mM [U-2H] EmrE, 0.51 mM U-15N, U-2H, 13CH3-ILV EmrE(E14Q), 55.0 mM 2H-54 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 171.1 mM 2H-22 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 10.72 mM TPP, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
57	EmrE	[U-2H]	0.83 mM
58	EmrE(E14Q)	[U-15N; U-2H; 13CH3-ILV]	0.51 mM
59	1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine	2H-54	55.0 mM
60	1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine	2H-22	171.1 mM
61	sodium chloride	natural abundance	20 mM
62	Na2HPO4	natural abundance	150 mM
63	TPP	natural abundance	10.72 mM

18 2D 1H-15N TROSY

Instrument

Bruker AVANCE III - 600 MHz Solution NMR (NYU)

Sample

#	Name	Isotope labeling	Concentration
57	EmrE	[U-2H]	0.83 mM
58	EmrE(E14Q)	[U-15N; U-2H; 13CH3-ILV]	0.51 mM
59	1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine	2H-54	55.0 mM
60	1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine	2H-22	171.1 mM
61	sodium chloride	natural abundance	20 mM
62	Na2HPO4	natural abundance	150 mM
63	TPP	natural abundance	10.72 mM

19 2D 1H-13C HSQC

Instrument

Bruker AVANCE III - 600 MHz Solution NMR (NYU)

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 5.6, Details 0.72 mM [U-2H] EmrE, 0.43 mM U-15N, U-2H, 13CH3-ILV EmrE(E14Q), 34.9 mM 2H-54 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 108.2 mM 2H-22 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 9.2 mM TPP, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
64	EmrE	[U-2H]	0.72 mM
65	EmrE(E14Q)	[U-15N; U-2H; 13CH3-ILV]	0.43 mM
66	1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine	2H-54	34.9 mM
67	1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine	2H-22	108.2 mM
68	sodium chloride	natural abundance	20 mM
69	Na2HPO4	natural abundance	150 mM
70	TPP	natural abundance	9.2 mM

20 2D 1H-15N TROSY

Instrument

Bruker AVANCE III - 600 MHz Solution NMR (NYU)

Sample

#	Name	Isotope labeling	Concentration
64	EmrE	[U-2H]	0.72 mM
65	EmrE(E14Q)	[U-15N; U-2H; 13CH3-ILV]	0.43 mM
66	1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine	2H-54	34.9 mM
67	1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine	2H-22	108.2 mM
68	sodium chloride	natural abundance	20 mM
69	Na2HPO4	natural abundance	150 mM
70	TPP	natural abundance	9.2 mM

21 2D 1H-13C HSQC

Instrument

Bruker AVANCE III - 600 MHz Solution NMR (NYU)

Sample

#	Name	Isotope labeling	Concentration
71	EmrE	[U-15N; U-2H; 13CH3-ILV]	0.4 mM
72	EmrE(E14Q)	[U-2H]	0.7 mM
73	1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine	2H-54	30.8 mM
74	1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine	2H-22	93.2 mM
75	sodium chloride	natural abundance	20 mM
76	Na2HPO4	natural abundance	150 mM
77	TPP	natural abundance	8.8 mM

22 2D 1H-15N TROSY

Instrument

Bruker AVANCE III - 600 MHz Solution NMR (NYU)

Sample

#	Name	Isotope labeling	Concentration
71	EmrE	[U-15N; U-2H; 13CH3-ILV]	0.4 mM
72	EmrE(E14Q)	[U-2H]	0.7 mM
73	1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine	2H-54	30.8 mM
74	1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine	2H-22	93.2 mM
75	sodium chloride	natural abundance	20 mM
76	Na2HPO4	natural abundance	150 mM
77	TPP	natural abundance	8.8 mM

23 2D 1H-13C HSQC

Instrument

Bruker AVANCE III - 600 MHz Solution NMR (NYU)

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 5.6, Details 0.3 mM U-15N, U-2H, 13CH3-ILV EmrE, 0.5 mM [U-2H] EmrE(E14Q), 22.2 mM 2H-54 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 67.2 mM 2H-22 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 6.4 mM TPP, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
78	EmrE	[U-15N; U-2H; 13CH3-ILV]	0.3 mM
79	EmrE(E14Q)	[U-2H]	0.5 mM
80	1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine	2H-54	22.2 mM
81	1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine	2H-22	67.2 mM
82	sodium chloride	natural abundance	20 mM
83	Na2HPO4	natural abundance	150 mM
84	TPP	natural abundance	6.4 mM

24 2D 1H-15N TROSY

Instrument

Bruker AVANCE III - 600 MHz Solution NMR (NYU)

Sample

#	Name	Isotope labeling	Concentration
78	EmrE	[U-15N; U-2H; 13CH3-ILV]	0.3 mM
79	EmrE(E14Q)	[U-2H]	0.5 mM
80	1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine	2H-54	22.2 mM
81	1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine	2H-22	67.2 mM
82	sodium chloride	natural abundance	20 mM
83	Na2HPO4	natural abundance	150 mM
84	TPP	natural abundance	6.4 mM

25 2D 1H-13C HSQC

Instrument

Bruker AVANCE III - 600 MHz Solution NMR (NYU)

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 5.6, Details 0.67 mM U-15N, U-2H, 13CH3-ILV EmrE, 1.2 mM [U-2H] EmrE(E14Q), 55.0 mM 2H-54 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 194.0 mM 2H-22 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 14.96 mM TPP, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
85	EmrE	[U-15N; U-2H; 13CH3-ILV]	0.67 mM
86	EmrE(E14Q)	[U-2H]	1.2 mM
87	1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine	2H-54	55.0 mM
88	1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine	2H-22	194.0 mM
89	sodium chloride	natural abundance	20 mM
90	Na2HPO4	natural abundance	150 mM
91	TPP	natural abundance	14.96 mM

26 2D 1H-15N TROSY

Instrument

Bruker AVANCE III - 600 MHz Solution NMR (NYU)

Sample

#	Name	Isotope labeling	Concentration
85	EmrE	[U-15N; U-2H; 13CH3-ILV]	0.67 mM
86	EmrE(E14Q)	[U-2H]	1.2 mM
87	1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine	2H-54	55.0 mM
88	1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine	2H-22	194.0 mM
89	sodium chloride	natural abundance	20 mM
90	Na2HPO4	natural abundance	150 mM
91	TPP	natural abundance	14.96 mM

27 2D 1H-13C HSQC

Instrument

Bruker AVANCE III - 600 MHz Solution NMR (NYU)

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 5.6, Details 0.87 mM U-15N, U-2H, 13CH3-ILV EmrE, 1.57 mM [U-2H] EmrE(E14Q), 72.4 mM 2H-54 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 225.5 mM 2H-22 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 19.5 mM TPP, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
99	EmrE	[U-15N; U-2H; 13CH3-ILV]	0.87 mM
100	EmrE(E14Q)	[U-2H]	1.57 mM
101	1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine	2H-54	72.4 mM
102	1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine	2H-22	225.5 mM
103	sodium chloride	natural abundance	20 mM
104	Na2HPO4	natural abundance	150 mM
105	TPP	natural abundance	19.5 mM

28 2D 1H-15N TROSY

Instrument

Bruker AVANCE III - 600 MHz Solution NMR (NYU)

Sample

#	Name	Isotope labeling	Concentration
99	EmrE	[U-15N; U-2H; 13CH3-ILV]	0.87 mM
100	EmrE(E14Q)	[U-2H]	1.57 mM
101	1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine	2H-54	72.4 mM
102	1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine	2H-22	225.5 mM
103	sodium chloride	natural abundance	20 mM
104	Na2HPO4	natural abundance	150 mM
105	TPP	natural abundance	19.5 mM

29 3D HNCA

Instrument

Bruker AVANCE III - 700 MHz Solution NMR (NYSBC)

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 5.6, Details 0.5 mM U-15N, U-2H, U-13C EmrE, 0.8 mM [U-2H] EmrE(E14Q), 35.8 mM 2H-54 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 108.3 mM 2H-22 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 10.4 mM TPP, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
92	EmrE	[U-15N; U-2H; U-13C]	0.5 mM
93	EmrE(E14Q)	[U-2H]	0.8 mM
94	1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine	2H-54	35.8 mM
95	1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine	2H-22	108.3 mM
96	sodium chloride	natural abundance	20 mM
97	Na2HPO4	natural abundance	150 mM
98	TPP	natural abundance	10.4 mM

30 3D HNCA

Instrument

Bruker AVANCE III - 700 MHz Solution NMR (NYSBC)

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 5.6, Details 0.8 mM [U-2H] EmrE, 0.5 mM U-15N, U-2H, U-13C EmrE(E14Q), 35.8 mM 2H-54 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 108.3 mM 2H-22 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 10.4 mM TPP, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
106	EmrE	[U-2H]	0.8 mM
107	EmrE(E14Q)	[U-15N; U-2H; U-13C]	0.5 mM
108	1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine	2H-54	35.8 mM
109	1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine	2H-22	108.3 mM
110	sodium chloride	natural abundance	20 mM
111	Na2HPO4	natural abundance	150 mM
112	TPP	natural abundance	10.4 mM

31 3D HNCO

Instrument

Bruker AVANCE III - 700 MHz Solution NMR (NYSBC)

Sample

#	Name	Isotope labeling	Concentration
92	EmrE	[U-15N; U-2H; U-13C]	0.5 mM
93	EmrE(E14Q)	[U-2H]	0.8 mM
94	1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine	2H-54	35.8 mM
95	1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine	2H-22	108.3 mM
96	sodium chloride	natural abundance	20 mM
97	Na2HPO4	natural abundance	150 mM
98	TPP	natural abundance	10.4 mM

32 3D HNCO

Instrument

Bruker AVANCE III - 700 MHz Solution NMR (NYSBC)

Sample

#	Name	Isotope labeling	Concentration
106	EmrE	[U-2H]	0.8 mM
107	EmrE(E14Q)	[U-15N; U-2H; U-13C]	0.5 mM
108	1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine	2H-54	35.8 mM
109	1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine	2H-22	108.3 mM
110	sodium chloride	natural abundance	20 mM
111	Na2HPO4	natural abundance	150 mM
112	TPP	natural abundance	10.4 mM

33 3D HN(CO)CA

Instrument

Bruker AVANCE III - 700 MHz Solution NMR (NYSBC)

Sample

#	Name	Isotope labeling	Concentration
92	EmrE	[U-15N; U-2H; U-13C]	0.5 mM
93	EmrE(E14Q)	[U-2H]	0.8 mM
94	1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine	2H-54	35.8 mM
95	1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine	2H-22	108.3 mM
96	sodium chloride	natural abundance	20 mM
97	Na2HPO4	natural abundance	150 mM
98	TPP	natural abundance	10.4 mM

34 3D HN(CO)CA

Instrument

Bruker AVANCE III - 700 MHz Solution NMR (NYSBC)

Sample

#	Name	Isotope labeling	Concentration
106	EmrE	[U-2H]	0.8 mM
107	EmrE(E14Q)	[U-15N; U-2H; U-13C]	0.5 mM
108	1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine	2H-54	35.8 mM
109	1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine	2H-22	108.3 mM
110	sodium chloride	natural abundance	20 mM
111	Na2HPO4	natural abundance	150 mM
112	TPP	natural abundance	10.4 mM

35 3D 1H-13C NOESY

Instrument

Bruker AVANCE III - 600 MHz Solution NMR (NYU)

Sample

State isotropic, Solvent system 100% H2O, Pressure 1 atm, Temperature 310 K, pH 5.6, Details 0.74 mM U-15N, U-2H, 13CH3-ILV EmrE, 1.45 mM [U-2H] EmrE(E14Q), 57.5 mM 2H-54 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 178.6 mM 2H-22 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 18.9 mM TPP, 100% H2O

#	Name	Isotope labeling	Concentration
156	EmrE	[U-15N; U-2H; 13CH3-ILV]	0.74 mM
157	EmrE(E14Q)	[U-2H]	1.45 mM
158	1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine	2H-54	57.5 mM
159	1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine	2H-22	178.6 mM
160	sodium chloride	natural abundance	20 mM
161	Na2HPO4	natural abundance	150 mM
162	TPP	natural abundance	18.9 mM

36 3D 1H-13C NOESY

Instrument

Bruker AVANCE III - 600 MHz Solution NMR (NYU)

Sample

State isotropic, Solvent system 100% H2O, Pressure 1 atm, Temperature 310 K, pH 5.6, Details 1.47 mM [U-2H] EmrE, 0.89 mM U-15N, U-2H, 13CH3-ILV EmrE(E14Q), 63.4 mM 2H-54 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 197.4 mM 2H-22 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 18.9 mM TPP, 100% H2O

#	Name	Isotope labeling	Concentration
149	EmrE	[U-2H]	1.47 mM
150	EmrE(E14Q)	[U-15N; U-2H; 13CH3-ILV]	0.89 mM
151	1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine	2H-54	63.4 mM
152	1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine	2H-22	197.4 mM
153	sodium chloride	natural abundance	20 mM
154	Na2HPO4	natural abundance	150 mM
155	TPP	natural abundance	18.9 mM

37 3D NCACX

Instrument

Agilent Direct Drive - 600 MHz Solid-state NMR

Sample

State isotropic, Solvent system 100% H2O, Pressure 1 atm, Temperature 273 K, pH 5.6, Details 10.7 mM U-15N, U-13C EmrE, 16 mM EmrE(E14Q), 491.7 mM nature abundance 1,2-dimyristoyl-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 213.6 mM TPP, 100% H2O

#	Name	Isotope labeling	Concentration
113	EmrE	[U-15N; U-13C]	10.7 mM
114	EmrE(E14Q)	natural abundance	16 mM
115	sodium chloride	natural abundance	20 mM
116	Na2HPO4	natural abundance	150 mM
117	TPP	natural abundance	213.6 mM
118	1;2-dimyristoyl-sn-glycero-3-phosphocholine	nature abundance	491.7 mM

38 3D NCACX

Instrument

Agilent Direct Drive - 600 MHz Solid-state NMR

Sample

State isotropic, Solvent system 100% H2O, Pressure 1 atm, Temperature 273 K, pH 5.6, Details 16 mM EmrE, 10.7 mM U-15N, U-13C EmrE(E14Q), 491.7 mM nature abundance 1,2-dimyristoyl-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 213.6 mM TPP, 100% H2O

#	Name	Isotope labeling	Concentration
119	EmrE	natural abundance	16 mM
120	EmrE(E14Q)	[U-15N; U-13C]	10.7 mM
121	sodium chloride	natural abundance	20 mM
122	Na2HPO4	natural abundance	150 mM
123	TPP	natural abundance	213.6 mM
124	1,2-dimyristoyl-sn-glycero-3-phosphocholine	nature abundance	491.7 mM

39 3D NCOCX

Instrument

Agilent Direct Drive - 600 MHz Solid-state NMR

Sample

#	Name	Isotope labeling	Concentration
113	EmrE	[U-15N; U-13C]	10.7 mM
114	EmrE(E14Q)	natural abundance	16 mM
115	sodium chloride	natural abundance	20 mM
116	Na2HPO4	natural abundance	150 mM
117	TPP	natural abundance	213.6 mM
118	1;2-dimyristoyl-sn-glycero-3-phosphocholine	nature abundance	491.7 mM

40 3D NCOCX

Instrument

Agilent Direct Drive - 600 MHz Solid-state NMR

Sample

#	Name	Isotope labeling	Concentration
119	EmrE	natural abundance	16 mM
120	EmrE(E14Q)	[U-15N; U-13C]	10.7 mM
121	sodium chloride	natural abundance	20 mM
122	Na2HPO4	natural abundance	150 mM
123	TPP	natural abundance	213.6 mM
124	1,2-dimyristoyl-sn-glycero-3-phosphocholine	nature abundance	491.7 mM

41 3D CANCOCX

Instrument

Agilent Direct Drive - 600 MHz Solid-state NMR

Sample

#	Name	Isotope labeling	Concentration
113	EmrE	[U-15N; U-13C]	10.7 mM
114	EmrE(E14Q)	natural abundance	16 mM
115	sodium chloride	natural abundance	20 mM
116	Na2HPO4	natural abundance	150 mM
117	TPP	natural abundance	213.6 mM
118	1;2-dimyristoyl-sn-glycero-3-phosphocholine	nature abundance	491.7 mM

42 3D CANCOCX

Instrument

Agilent Direct Drive - 600 MHz Solid-state NMR

Sample

#	Name	Isotope labeling	Concentration
119	EmrE	natural abundance	16 mM
120	EmrE(E14Q)	[U-15N; U-13C]	10.7 mM
121	sodium chloride	natural abundance	20 mM
122	Na2HPO4	natural abundance	150 mM
123	TPP	natural abundance	213.6 mM
124	1,2-dimyristoyl-sn-glycero-3-phosphocholine	nature abundance	491.7 mM

43 3D CANCO

Instrument

Agilent Direct Drive - 600 MHz Solid-state NMR

Sample

#	Name	Isotope labeling	Concentration
113	EmrE	[U-15N; U-13C]	10.7 mM
114	EmrE(E14Q)	natural abundance	16 mM
115	sodium chloride	natural abundance	20 mM
116	Na2HPO4	natural abundance	150 mM
117	TPP	natural abundance	213.6 mM
118	1;2-dimyristoyl-sn-glycero-3-phosphocholine	nature abundance	491.7 mM

44 3D CANCO

Instrument

Agilent Direct Drive - 600 MHz Solid-state NMR

Sample

#	Name	Isotope labeling	Concentration
119	EmrE	natural abundance	16 mM
120	EmrE(E14Q)	[U-15N; U-13C]	10.7 mM
121	sodium chloride	natural abundance	20 mM
122	Na2HPO4	natural abundance	150 mM
123	TPP	natural abundance	213.6 mM
124	1,2-dimyristoyl-sn-glycero-3-phosphocholine	nature abundance	491.7 mM

45 2D 13C/13C DARR

Instrument

Agilent Direct Drive - 600 MHz Solid-state NMR

Sample

#	Name	Isotope labeling	Concentration
113	EmrE	[U-15N; U-13C]	10.7 mM
114	EmrE(E14Q)	natural abundance	16 mM
115	sodium chloride	natural abundance	20 mM
116	Na2HPO4	natural abundance	150 mM
117	TPP	natural abundance	213.6 mM
118	1;2-dimyristoyl-sn-glycero-3-phosphocholine	nature abundance	491.7 mM

46 2D 13C/13C DARR

Instrument

Agilent Direct Drive - 600 MHz Solid-state NMR

Sample

#	Name	Isotope labeling	Concentration
119	EmrE	natural abundance	16 mM
120	EmrE(E14Q)	[U-15N; U-13C]	10.7 mM
121	sodium chloride	natural abundance	20 mM
122	Na2HPO4	natural abundance	150 mM
123	TPP	natural abundance	213.6 mM
124	1,2-dimyristoyl-sn-glycero-3-phosphocholine	nature abundance	491.7 mM

47 2D 13C/13C PDSD

Instrument

Agilent Direct Drive - 600 MHz Solid-state NMR

Sample

State isotropic, Solvent system 100% H2O, Pressure 1 atm, Temperature 273 K, pH 5.6, Details 10.7 mM U-15N, 1,3-13C glycerol EmrE, 16 mM nature abundance EmrE(E14Q), 491.7 mM nature abundance 1,2-dimyristoyl-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 213.6 mM TPP, 100% H2O

#	Name	Isotope labeling	Concentration
125	EmrE	[U-15N; 1,3-13C glycerol]	10.7 mM
126	EmrE(E14Q)	nature abundance	16 mM
127	sodium chloride	natural abundance	20 mM
128	Na2HPO4	natural abundance	150 mM
129	TPP	natural abundance	213.6 mM
130	1,2-dimyristoyl-sn-glycero-3-phosphocholine	nature abundance	491.7 mM

48 2D 13C/13C PDSD

Instrument

Agilent Direct Drive - 600 MHz Solid-state NMR

Sample

State isotropic, Solvent system 100% H2O, Pressure 1 atm, Temperature 273 K, pH 5.6, Details 16 mM nature abundance EmrE, 10.7 mM U-15N, 1,3-13C glycerol EmrE(E14Q), 491.7 mM nature abundance 1,2-dimyristoyl-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 213.6 mM TPP, 100% H2O

#	Name	Isotope labeling	Concentration
131	EmrE	nature abundance	16 mM
132	EmrE(E14Q)	[U-15N; 1,3-13C glycerol]	10.7 mM
133	sodium chloride	natural abundance	20 mM
134	Na2HPO4	natural abundance	150 mM
135	TPP	natural abundance	213.6 mM
136	1,2-dimyristoyl-sn-glycero-3-phosphocholine	nature abundance	491.7 mM

49 2D 13C/13C PDSD

Instrument

Agilent Direct Drive - 600 MHz Solid-state NMR

Sample

State isotropic, Solvent system 100% H2O, Pressure 1 atm, Temperature 273 K, pH 5.6, Details 10.7 mM U-15N, 2-13C glycerol EmrE, 16 mM nature abundance EmrE(E14Q), 491.7 mM nature abundance 1,2-dimyristoyl-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 213.6 mM TPP, 100% H2O

#	Name	Isotope labeling	Concentration
137	EmrE	[U-15N; 2-13C glycerol]	10.7 mM
138	EmrE(E14Q)	nature abundance	16 mM
139	sodium chloride	natural abundance	20 mM
140	Na2HPO4	natural abundance	150 mM
141	TPP	natural abundance	213.6 mM
142	1,2-dimyristoyl-sn-glycero-3-phosphocholine	nature abundance	491.7 mM

50 2D 13C/13C PDSD

Instrument

Agilent Direct Drive - 600 MHz Solid-state NMR

Sample

State isotropic, Solvent system 100% H2O, Pressure 1 atm, Temperature 273 K, pH 5.6, Details 16 mM nature abundance EmrE, 10.7 mM U-15N, 2-13C glycerol EmrE(E14Q), 491.7 mM nature abundance 1,2-dimyristoyl-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 213.6 mM TPP, 100% H2O

#	Name	Isotope labeling	Concentration
143	EmrE	nature abundance	16 mM
144	EmrE(E14Q)	[U-15N; 2-13C glycerol]	10.7 mM
145	sodium chloride	natural abundance	20 mM
146	Na2HPO4	natural abundance	150 mM
147	TPP	natural abundance	213.6 mM
148	1,2-dimyristoyl-sn-glycero-3-phosphocholine	nature abundance	491.7 mM

51 2D 1H/15N PISEMA

Instrument

Agilent Direct Drive - 600 MHz Solid-state NMR

Sample

State anisotropic, Solvent system 100% H2O, Pressure 1 atm, Temperature 310 K, pH 6, Details 2 mM [U-15N]-amino acid EmrE, 321 mM 1,2-di-O-tetradecyl-sn-glycero-3-phosphocholine, 91.6 mM 1,2-dihexanoyl-sn-glycero-3-phosphocholine, 8 mM YbCl3, 20 mM sodium chloride, 80 mM HEPES, 16 mM TPP, 100% H2O

#	Name	Isotope labeling	Concentration
163	EmrE	[U-15N]-amino acid	2 mM
164	sodium chloride	natural abundance	20 mM
165	TPP	natural abundance	16 mM
166	1,2-di-O-tetradecyl-sn-glycero-3-phosphocholine	natural abundance	321 mM
167	1,2-dihexanoyl-sn-glycero-3-phosphocholine	natural abundance	91.6 mM
168	YbCl3	natural abundance	8 mM
169	HEPES	natural abundance	80 mM

Chemical shift validation 7 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr31121_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	OK

Disulfide bonds

None

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

None

Non-standard residues

None

Content subtype: bmr31121_3.str

#	Content subtype	Saveframe	Status	# of rows	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	OK	808	95.5 (chain: 1, length: 110), 94.5 (chain: 2, length: 110)
2	Assigned chemical shifts	assigned_chemical_shifts_2	OK	646	91.8 (chain: 1, length: 110), 81.8 (chain: 2, length: 110)
1	Chemical shift references	chem_shift_reference_1	OK	3	No information
2	Chemical shift references	chem_shift_reference_2	OK	2	No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: OK
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 110, Sequence coverage: 95.5%
  - Entity_assembly_ID: 2, Chain length: 110, Sequence coverage: 94.5%
- Total number of assignments
  - ¹H chemical shifts: 191
  - ¹³C chemical shifts: 426
  - ¹⁵N chemical shifts: 191
- Completeness of assignments
  - Entity_assemble_ID: 1
  - Entity_assemble_ID: 2
- Redox state of CYS
- Peptide bond of PRO
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: 1
  - Chain_ID: 2
Saveframe: assigned_chemical_shifts_2
- Status: OK
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 110, Sequence coverage: 91.8%
  - Entity_assembly_ID: 2, Chain length: 110, Sequence coverage: 81.8%
- Total number of assignments
  - ¹³C chemical shifts: 474
  - ¹⁵N chemical shifts: 172
- Completeness of assignments
  - Entity_assemble_ID: 1
  - Entity_assemble_ID: 2
- Redox state of CYS
- Peptide bond of PRO
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: 1
  - Chain_ID: 2

Keywords MEMBRANE PROTEIN, Multidrug transporter, efflux pump

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	652	100	15.3
¹³C chemical shifts	526	214	40.7
¹⁵N chemical shifts	113	100	88.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	227	96	42.3
¹³C chemical shifts	220	195	88.6
¹⁵N chemical shifts	105	96	91.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	654	91	13.9
¹³C chemical shifts	526	212	40.3
¹⁵N chemical shifts	114	91	79.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	227	90	39.6
¹³C chemical shifts	220	187	85.0
¹⁵N chemical shifts	105	90	85.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	526	254	48.3
¹⁵N chemical shifts	113	91	80.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	220	181	82.3
¹⁵N chemical shifts	105	91	86.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	526	220	41.8
¹⁵N chemical shifts	114	77	67.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	220	156	70.9
¹⁵N chemical shifts	105	77	73.3

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Found 1 Document (0.733 seconds)

BMRB: 31121

Entries sharing articles BMRB: 1 entries Detail

Related entities 1. SMR family multidrug efflux protein EmrE, entity 1, : 1 : 8 : 2 : 2 : 76 entities Detail

Related entities 2. SMR family multidrug efflux protein EmrE, entity 2, : 1 : 1 : 9 : 75 entities Detail

Experiments performed 51 experiments Detail

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