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BMRB: 5618

2GVW

Backbone 1H, 13C, 15N and Side Chain 13C Chemical Shift Assignments for DFPase from Loligo vulgaris

Authors

Lohr, F., Katsemi, V., Hartleib, J., Ruterjans, H.

Assembly

Diisopropylfluorophosphatase

Entity

1. Diisopropylfluorophosphatase (polymer, Thiol state: all free), 316 monomers, 35223.49 Da Detail

GSMEIPVIEP LFTKVTEDIP GAEGPVFDKN GDFYIVAPEV EVNGKPAGEI LRIDLKTGKK TVICKPEVNG YGGIPAGCQC DRDANQLFVA DMRLGLLVVQ TDGTFEEIAK KDSEGRRMQG CNDCAFDYEG NLWITAPAGE VAPADYTRSM QEKFGSIYCF TTDGQMIQVD TAFQFPNGIA VRHMNDGRPY QLIVAETPTK KLWSYDIKGP AKIENKKVWG HIPGTHEGGA DGMDFDEDNN LLVANWGSSH IEVFGPDGGQ PKMRIRCPFE KPSNLHFKPQ TKTIFVTEHE NNAVWKFEWQ RNGKKQYCET LKFGIF

2. CA (non-polymer), 40.078 Da

Total weight

35263.566 Da

Max. entity weight

35223.49 Da

Source organism

Loligo vulgaris

Exptl. method

NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 99.7 %, Completeness: 63.4 %, Completeness (bb): 97.4 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	63.4 % (2336 of 3682)	42.2 % (811 of 1922)	85.8 % (1226 of 1429)	90.3 % (299 of 331)
Backbone	97.4 % (1808 of 1856)	93.8 % (605 of 645)	99.6 % (911 of 915)	98.6 % (292 of 296)
Sidechain	38.4 % (809 of 2109)	16.1 % (206 of 1277)	74.8 % (596 of 797)	20.0 % (7 of 35)
Aromatic	19.1 % (65 of 340)	22.4 % (38 of 170)	12.8 % (21 of 164)	100.0 % (6 of 6)
Methyl	52.7 % (155 of 294)	22.4 % (33 of 147)	83.0 % (122 of 147)

1. Diisopropylfluorophosphatase

Show sample condition

Sample #1

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	Diisopropylfluorophosphatase	[U-98% 13C; U-98% 15N]	1.6 mM
2	Bis-Tris-propane		10 mM
3	calcium chloride		5 mM
4	sodium azide		0.03 %

Sample #2

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
5	Diisopropylfluorophosphatase	[U-98% 13C; U-98% 15N; U-95% 2H]	0.9 mM
6	Bis-Tris-propane		10 mM
7	calcium chloride		5 mM
8	sodium azide		0.03 %

Sample #3

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	Diisopropylfluorophosphatase	[U-98% 15N]	1.0 mM
10	Bis-Tris-propane		10 mM
11	calcium chloride		5 mM
12	sodium azide		0.03 %

Sample #4

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
13	Diisopropylfluorophosphatase	[U-98% 13C; U-98% 15N; 20-95% 2H]	0.6 mM
14	Bis-Tris-propane		10 mM
15	calcium chloride		5 mM
16	sodium azide		0.03 %

LACS Plot; CA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	null	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	null	indirect	0.1013291

Referencing offset: 0.11 ppm, Outliers: 1 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	null	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	null	indirect	0.1013291

Referencing offset: 0.11 ppm, Outliers: 1 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	null	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	null	indirect	0.1013291

Referencing offset: -0.08 ppm, Outliers: 1 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	null	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	null	indirect	0.1013291

Referencing offset: 0.52 ppm, Outliers: 1 Detail

Release date

2002-12-08

Citation

A strategy to obtain backbone resonance assignments of deuterated proteins in the presence of incomplete amide 2H/1H back-exchange
Lohr, F., Katsemi, V., Hartleib, J., Gunther, U., Ruterjans, H.
J. Biomol. NMR (2003), 25, 291-311, PubMed 12766392 , Abstract

Related entities 1. Diisopropylfluorophosphatase, : 1 : 12 : 23 entities Detail

Experiments performed 20 experiments Detail

1 [15N,1H]-TROSY-HNCO

Instrument

#1 Model Bruker DMX (600 MHz)

#2 Model Bruker DRX (800 MHz)

Sample #1

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	Diisopropylfluorophosphatase	[U-98% 13C; U-98% 15N]	1.6 mM
2	Bis-Tris-propane		10 mM
3	calcium chloride		5 mM
4	sodium azide		0.03 %

Sample #2

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
5	Diisopropylfluorophosphatase	[U-98% 13C; U-98% 15N; U-95% 2H]	0.9 mM
6	Bis-Tris-propane		10 mM
7	calcium chloride		5 mM
8	sodium azide		0.03 %

Sample #3

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	Diisopropylfluorophosphatase	[U-98% 15N]	1.0 mM
10	Bis-Tris-propane		10 mM
11	calcium chloride		5 mM
12	sodium azide		0.03 %

Sample #4

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
13	Diisopropylfluorophosphatase	[U-98% 13C; U-98% 15N; 20-95% 2H]	0.6 mM
14	Bis-Tris-propane		10 mM
15	calcium chloride		5 mM
16	sodium azide		0.03 %

2 [15N,1H]-TROSY-HNCA

Instrument

#1 Model Bruker DMX (600 MHz)

#2 Model Bruker DRX (800 MHz)

Sample #1

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	Diisopropylfluorophosphatase	[U-98% 13C; U-98% 15N]	1.6 mM
2	Bis-Tris-propane		10 mM
3	calcium chloride		5 mM
4	sodium azide		0.03 %

Sample #2

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
5	Diisopropylfluorophosphatase	[U-98% 13C; U-98% 15N; U-95% 2H]	0.9 mM
6	Bis-Tris-propane		10 mM
7	calcium chloride		5 mM
8	sodium azide		0.03 %

Sample #3

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	Diisopropylfluorophosphatase	[U-98% 15N]	1.0 mM
10	Bis-Tris-propane		10 mM
11	calcium chloride		5 mM
12	sodium azide		0.03 %

Sample #4

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
13	Diisopropylfluorophosphatase	[U-98% 13C; U-98% 15N; 20-95% 2H]	0.6 mM
14	Bis-Tris-propane		10 mM
15	calcium chloride		5 mM
16	sodium azide		0.03 %

3 [15N,1H]-TROSY-HNCACB

Instrument

#1 Model Bruker DMX (600 MHz)

#2 Model Bruker DRX (800 MHz)

Sample #1

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	Diisopropylfluorophosphatase	[U-98% 13C; U-98% 15N]	1.6 mM
2	Bis-Tris-propane		10 mM
3	calcium chloride		5 mM
4	sodium azide		0.03 %

Sample #2

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
5	Diisopropylfluorophosphatase	[U-98% 13C; U-98% 15N; U-95% 2H]	0.9 mM
6	Bis-Tris-propane		10 mM
7	calcium chloride		5 mM
8	sodium azide		0.03 %

Sample #3

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	Diisopropylfluorophosphatase	[U-98% 15N]	1.0 mM
10	Bis-Tris-propane		10 mM
11	calcium chloride		5 mM
12	sodium azide		0.03 %

Sample #4

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
13	Diisopropylfluorophosphatase	[U-98% 13C; U-98% 15N; 20-95% 2H]	0.6 mM
14	Bis-Tris-propane		10 mM
15	calcium chloride		5 mM
16	sodium azide		0.03 %

4 [15N,1H]-TROSY-HN(CA)CO

Instrument

#1 Model Bruker DMX (600 MHz)

#2 Model Bruker DRX (800 MHz)

Sample #1

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	Diisopropylfluorophosphatase	[U-98% 13C; U-98% 15N]	1.6 mM
2	Bis-Tris-propane		10 mM
3	calcium chloride		5 mM
4	sodium azide		0.03 %

Sample #2

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
5	Diisopropylfluorophosphatase	[U-98% 13C; U-98% 15N; U-95% 2H]	0.9 mM
6	Bis-Tris-propane		10 mM
7	calcium chloride		5 mM
8	sodium azide		0.03 %

Sample #3

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	Diisopropylfluorophosphatase	[U-98% 15N]	1.0 mM
10	Bis-Tris-propane		10 mM
11	calcium chloride		5 mM
12	sodium azide		0.03 %

Sample #4

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
13	Diisopropylfluorophosphatase	[U-98% 13C; U-98% 15N; 20-95% 2H]	0.6 mM
14	Bis-Tris-propane		10 mM
15	calcium chloride		5 mM
16	sodium azide		0.03 %

5 [15N,1H]-TROSY-HNCAN

Instrument

#1 Model Bruker DMX (600 MHz)

#2 Model Bruker DRX (800 MHz)

Sample #1

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	Diisopropylfluorophosphatase	[U-98% 13C; U-98% 15N]	1.6 mM
2	Bis-Tris-propane		10 mM
3	calcium chloride		5 mM
4	sodium azide		0.03 %

Sample #2

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
5	Diisopropylfluorophosphatase	[U-98% 13C; U-98% 15N; U-95% 2H]	0.9 mM
6	Bis-Tris-propane		10 mM
7	calcium chloride		5 mM
8	sodium azide		0.03 %

Sample #3

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	Diisopropylfluorophosphatase	[U-98% 15N]	1.0 mM
10	Bis-Tris-propane		10 mM
11	calcium chloride		5 mM
12	sodium azide		0.03 %

Sample #4

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
13	Diisopropylfluorophosphatase	[U-98% 13C; U-98% 15N; 20-95% 2H]	0.6 mM
14	Bis-Tris-propane		10 mM
15	calcium chloride		5 mM
16	sodium azide		0.03 %

6 (HCA)CO(CA)NH

Instrument

#1 Model Bruker DMX (600 MHz)

#2 Model Bruker DRX (800 MHz)

Sample #1

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	Diisopropylfluorophosphatase	[U-98% 13C; U-98% 15N]	1.6 mM
2	Bis-Tris-propane		10 mM
3	calcium chloride		5 mM
4	sodium azide		0.03 %

Sample #2

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
5	Diisopropylfluorophosphatase	[U-98% 13C; U-98% 15N; U-95% 2H]	0.9 mM
6	Bis-Tris-propane		10 mM
7	calcium chloride		5 mM
8	sodium azide		0.03 %

Sample #3

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	Diisopropylfluorophosphatase	[U-98% 15N]	1.0 mM
10	Bis-Tris-propane		10 mM
11	calcium chloride		5 mM
12	sodium azide		0.03 %

Sample #4

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
13	Diisopropylfluorophosphatase	[U-98% 13C; U-98% 15N; 20-95% 2H]	0.6 mM
14	Bis-Tris-propane		10 mM
15	calcium chloride		5 mM
16	sodium azide		0.03 %

7 H(CACO)NH

Instrument

#1 Model Bruker DMX (600 MHz)

#2 Model Bruker DRX (800 MHz)

Sample #1

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	Diisopropylfluorophosphatase	[U-98% 13C; U-98% 15N]	1.6 mM
2	Bis-Tris-propane		10 mM
3	calcium chloride		5 mM
4	sodium azide		0.03 %

Sample #2

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
5	Diisopropylfluorophosphatase	[U-98% 13C; U-98% 15N; U-95% 2H]	0.9 mM
6	Bis-Tris-propane		10 mM
7	calcium chloride		5 mM
8	sodium azide		0.03 %

Sample #3

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	Diisopropylfluorophosphatase	[U-98% 15N]	1.0 mM
10	Bis-Tris-propane		10 mM
11	calcium chloride		5 mM
12	sodium azide		0.03 %

Sample #4

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
13	Diisopropylfluorophosphatase	[U-98% 13C; U-98% 15N; 20-95% 2H]	0.6 mM
14	Bis-Tris-propane		10 mM
15	calcium chloride		5 mM
16	sodium azide		0.03 %

8 H(CA)NH

Instrument

#1 Model Bruker DMX (600 MHz)

#2 Model Bruker DRX (800 MHz)

Sample #1

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	Diisopropylfluorophosphatase	[U-98% 13C; U-98% 15N]	1.6 mM
2	Bis-Tris-propane		10 mM
3	calcium chloride		5 mM
4	sodium azide		0.03 %

Sample #2

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
5	Diisopropylfluorophosphatase	[U-98% 13C; U-98% 15N; U-95% 2H]	0.9 mM
6	Bis-Tris-propane		10 mM
7	calcium chloride		5 mM
8	sodium azide		0.03 %

Sample #3

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	Diisopropylfluorophosphatase	[U-98% 15N]	1.0 mM
10	Bis-Tris-propane		10 mM
11	calcium chloride		5 mM
12	sodium azide		0.03 %

Sample #4

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
13	Diisopropylfluorophosphatase	[U-98% 13C; U-98% 15N; 20-95% 2H]	0.6 mM
14	Bis-Tris-propane		10 mM
15	calcium chloride		5 mM
16	sodium azide		0.03 %

9 HCACO

Instrument

#1 Model Bruker DMX (600 MHz)

#2 Model Bruker DRX (800 MHz)

Sample #1

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	Diisopropylfluorophosphatase	[U-98% 13C; U-98% 15N]	1.6 mM
2	Bis-Tris-propane		10 mM
3	calcium chloride		5 mM
4	sodium azide		0.03 %

Sample #2

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
5	Diisopropylfluorophosphatase	[U-98% 13C; U-98% 15N; U-95% 2H]	0.9 mM
6	Bis-Tris-propane		10 mM
7	calcium chloride		5 mM
8	sodium azide		0.03 %

Sample #3

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	Diisopropylfluorophosphatase	[U-98% 15N]	1.0 mM
10	Bis-Tris-propane		10 mM
11	calcium chloride		5 mM
12	sodium azide		0.03 %

Sample #4

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
13	Diisopropylfluorophosphatase	[U-98% 13C; U-98% 15N; 20-95% 2H]	0.6 mM
14	Bis-Tris-propane		10 mM
15	calcium chloride		5 mM
16	sodium azide		0.03 %

10 HCACB

Instrument

#1 Model Bruker DMX (600 MHz)

#2 Model Bruker DRX (800 MHz)

Sample #1

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	Diisopropylfluorophosphatase	[U-98% 13C; U-98% 15N]	1.6 mM
2	Bis-Tris-propane		10 mM
3	calcium chloride		5 mM
4	sodium azide		0.03 %

Sample #2

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
5	Diisopropylfluorophosphatase	[U-98% 13C; U-98% 15N; U-95% 2H]	0.9 mM
6	Bis-Tris-propane		10 mM
7	calcium chloride		5 mM
8	sodium azide		0.03 %

Sample #3

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	Diisopropylfluorophosphatase	[U-98% 15N]	1.0 mM
10	Bis-Tris-propane		10 mM
11	calcium chloride		5 mM
12	sodium azide		0.03 %

Sample #4

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
13	Diisopropylfluorophosphatase	[U-98% 13C; U-98% 15N; 20-95% 2H]	0.6 mM
14	Bis-Tris-propane		10 mM
15	calcium chloride		5 mM
16	sodium azide		0.03 %

11 CC(CO)NH-TOCSY

Instrument

#1 Model Bruker DMX (600 MHz)

#2 Model Bruker DRX (800 MHz)

Sample #1

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	Diisopropylfluorophosphatase	[U-98% 13C; U-98% 15N]	1.6 mM
2	Bis-Tris-propane		10 mM
3	calcium chloride		5 mM
4	sodium azide		0.03 %

Sample #2

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
5	Diisopropylfluorophosphatase	[U-98% 13C; U-98% 15N; U-95% 2H]	0.9 mM
6	Bis-Tris-propane		10 mM
7	calcium chloride		5 mM
8	sodium azide		0.03 %

Sample #3

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	Diisopropylfluorophosphatase	[U-98% 15N]	1.0 mM
10	Bis-Tris-propane		10 mM
11	calcium chloride		5 mM
12	sodium azide		0.03 %

Sample #4

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
13	Diisopropylfluorophosphatase	[U-98% 13C; U-98% 15N; 20-95% 2H]	0.6 mM
14	Bis-Tris-propane		10 mM
15	calcium chloride		5 mM
16	sodium azide		0.03 %

12 (H)CC(CO)NH-TOCSY

Instrument

#1 Model Bruker DMX (600 MHz)

#2 Model Bruker DRX (800 MHz)

Sample #1

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	Diisopropylfluorophosphatase	[U-98% 13C; U-98% 15N]	1.6 mM
2	Bis-Tris-propane		10 mM
3	calcium chloride		5 mM
4	sodium azide		0.03 %

Sample #2

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
5	Diisopropylfluorophosphatase	[U-98% 13C; U-98% 15N; U-95% 2H]	0.9 mM
6	Bis-Tris-propane		10 mM
7	calcium chloride		5 mM
8	sodium azide		0.03 %

Sample #3

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	Diisopropylfluorophosphatase	[U-98% 15N]	1.0 mM
10	Bis-Tris-propane		10 mM
11	calcium chloride		5 mM
12	sodium azide		0.03 %

Sample #4

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
13	Diisopropylfluorophosphatase	[U-98% 13C; U-98% 15N; 20-95% 2H]	0.6 mM
14	Bis-Tris-propane		10 mM
15	calcium chloride		5 mM
16	sodium azide		0.03 %

13 CC(CA)NH TOCSY

Instrument

#1 Model Bruker DMX (600 MHz)

#2 Model Bruker DRX (800 MHz)

Sample #1

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	Diisopropylfluorophosphatase	[U-98% 13C; U-98% 15N]	1.6 mM
2	Bis-Tris-propane		10 mM
3	calcium chloride		5 mM
4	sodium azide		0.03 %

Sample #2

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
5	Diisopropylfluorophosphatase	[U-98% 13C; U-98% 15N; U-95% 2H]	0.9 mM
6	Bis-Tris-propane		10 mM
7	calcium chloride		5 mM
8	sodium azide		0.03 %

Sample #3

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	Diisopropylfluorophosphatase	[U-98% 15N]	1.0 mM
10	Bis-Tris-propane		10 mM
11	calcium chloride		5 mM
12	sodium azide		0.03 %

Sample #4

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
13	Diisopropylfluorophosphatase	[U-98% 13C; U-98% 15N; 20-95% 2H]	0.6 mM
14	Bis-Tris-propane		10 mM
15	calcium chloride		5 mM
16	sodium azide		0.03 %

14 [15N,1H]-TROSY-(HNCAC)C(C)CANH TOCSY

Instrument

#1 Model Bruker DMX (600 MHz)

#2 Model Bruker DRX (800 MHz)

Sample #1

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	Diisopropylfluorophosphatase	[U-98% 13C; U-98% 15N]	1.6 mM
2	Bis-Tris-propane		10 mM
3	calcium chloride		5 mM
4	sodium azide		0.03 %

Sample #2

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
5	Diisopropylfluorophosphatase	[U-98% 13C; U-98% 15N; U-95% 2H]	0.9 mM
6	Bis-Tris-propane		10 mM
7	calcium chloride		5 mM
8	sodium azide		0.03 %

Sample #3

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	Diisopropylfluorophosphatase	[U-98% 15N]	1.0 mM
10	Bis-Tris-propane		10 mM
11	calcium chloride		5 mM
12	sodium azide		0.03 %

Sample #4

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
13	Diisopropylfluorophosphatase	[U-98% 13C; U-98% 15N; 20-95% 2H]	0.6 mM
14	Bis-Tris-propane		10 mM
15	calcium chloride		5 mM
16	sodium azide		0.03 %

15 [13C,1H]-TROSY-HCDCG

Instrument

#1 Model Bruker DMX (600 MHz)

#2 Model Bruker DRX (800 MHz)

Sample #1

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	Diisopropylfluorophosphatase	[U-98% 13C; U-98% 15N]	1.6 mM
2	Bis-Tris-propane		10 mM
3	calcium chloride		5 mM
4	sodium azide		0.03 %

Sample #2

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
5	Diisopropylfluorophosphatase	[U-98% 13C; U-98% 15N; U-95% 2H]	0.9 mM
6	Bis-Tris-propane		10 mM
7	calcium chloride		5 mM
8	sodium azide		0.03 %

Sample #3

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	Diisopropylfluorophosphatase	[U-98% 15N]	1.0 mM
10	Bis-Tris-propane		10 mM
11	calcium chloride		5 mM
12	sodium azide		0.03 %

Sample #4

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
13	Diisopropylfluorophosphatase	[U-98% 13C; U-98% 15N; 20-95% 2H]	0.6 mM
14	Bis-Tris-propane		10 mM
15	calcium chloride		5 mM
16	sodium azide		0.03 %

16 [13C,1H]-TROSY-HCD(CG)CB

Instrument

#1 Model Bruker DMX (600 MHz)

#2 Model Bruker DRX (800 MHz)

Sample #1

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	Diisopropylfluorophosphatase	[U-98% 13C; U-98% 15N]	1.6 mM
2	Bis-Tris-propane		10 mM
3	calcium chloride		5 mM
4	sodium azide		0.03 %

Sample #2

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
5	Diisopropylfluorophosphatase	[U-98% 13C; U-98% 15N; U-95% 2H]	0.9 mM
6	Bis-Tris-propane		10 mM
7	calcium chloride		5 mM
8	sodium azide		0.03 %

Sample #3

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	Diisopropylfluorophosphatase	[U-98% 15N]	1.0 mM
10	Bis-Tris-propane		10 mM
11	calcium chloride		5 mM
12	sodium azide		0.03 %

Sample #4

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
13	Diisopropylfluorophosphatase	[U-98% 13C; U-98% 15N; 20-95% 2H]	0.6 mM
14	Bis-Tris-propane		10 mM
15	calcium chloride		5 mM
16	sodium azide		0.03 %

17 [15N,1H]-TROSY-HN(CDCG)CB

Instrument

#1 Model Bruker DMX (600 MHz)

#2 Model Bruker DRX (800 MHz)

Sample #1

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	Diisopropylfluorophosphatase	[U-98% 13C; U-98% 15N]	1.6 mM
2	Bis-Tris-propane		10 mM
3	calcium chloride		5 mM
4	sodium azide		0.03 %

Sample #2

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
5	Diisopropylfluorophosphatase	[U-98% 13C; U-98% 15N; U-95% 2H]	0.9 mM
6	Bis-Tris-propane		10 mM
7	calcium chloride		5 mM
8	sodium azide		0.03 %

Sample #3

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	Diisopropylfluorophosphatase	[U-98% 15N]	1.0 mM
10	Bis-Tris-propane		10 mM
11	calcium chloride		5 mM
12	sodium azide		0.03 %

Sample #4

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
13	Diisopropylfluorophosphatase	[U-98% 13C; U-98% 15N; 20-95% 2H]	0.6 mM
14	Bis-Tris-propane		10 mM
15	calcium chloride		5 mM
16	sodium azide		0.03 %

18 [13C,1H]-TROSY-HCN

Instrument

#1 Model Bruker DMX (600 MHz)

#2 Model Bruker DRX (800 MHz)

Sample #1

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	Diisopropylfluorophosphatase	[U-98% 13C; U-98% 15N]	1.6 mM
2	Bis-Tris-propane		10 mM
3	calcium chloride		5 mM
4	sodium azide		0.03 %

Sample #2

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
5	Diisopropylfluorophosphatase	[U-98% 13C; U-98% 15N; U-95% 2H]	0.9 mM
6	Bis-Tris-propane		10 mM
7	calcium chloride		5 mM
8	sodium azide		0.03 %

Sample #3

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	Diisopropylfluorophosphatase	[U-98% 15N]	1.0 mM
10	Bis-Tris-propane		10 mM
11	calcium chloride		5 mM
12	sodium azide		0.03 %

Sample #4

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
13	Diisopropylfluorophosphatase	[U-98% 13C; U-98% 15N; 20-95% 2H]	0.6 mM
14	Bis-Tris-propane		10 mM
15	calcium chloride		5 mM
16	sodium azide		0.03 %

19 [15N,1H]-TROSY-H(N)C

Instrument

#1 Model Bruker DMX (600 MHz)

#2 Model Bruker DRX (800 MHz)

Sample #1

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	Diisopropylfluorophosphatase	[U-98% 13C; U-98% 15N]	1.6 mM
2	Bis-Tris-propane		10 mM
3	calcium chloride		5 mM
4	sodium azide		0.03 %

Sample #2

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
5	Diisopropylfluorophosphatase	[U-98% 13C; U-98% 15N; U-95% 2H]	0.9 mM
6	Bis-Tris-propane		10 mM
7	calcium chloride		5 mM
8	sodium azide		0.03 %

Sample #3

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	Diisopropylfluorophosphatase	[U-98% 15N]	1.0 mM
10	Bis-Tris-propane		10 mM
11	calcium chloride		5 mM
12	sodium azide		0.03 %

Sample #4

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
13	Diisopropylfluorophosphatase	[U-98% 13C; U-98% 15N; 20-95% 2H]	0.6 mM
14	Bis-Tris-propane		10 mM
15	calcium chloride		5 mM
16	sodium azide		0.03 %

20 [15N,1H]-HMBC

Instrument

#1 Model Bruker DMX (600 MHz)

#2 Model Bruker DRX (800 MHz)

Sample #1

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	Diisopropylfluorophosphatase	[U-98% 13C; U-98% 15N]	1.6 mM
2	Bis-Tris-propane		10 mM
3	calcium chloride		5 mM
4	sodium azide		0.03 %

Sample #2

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
5	Diisopropylfluorophosphatase	[U-98% 13C; U-98% 15N; U-95% 2H]	0.9 mM
6	Bis-Tris-propane		10 mM
7	calcium chloride		5 mM
8	sodium azide		0.03 %

Sample #3

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	Diisopropylfluorophosphatase	[U-98% 15N]	1.0 mM
10	Bis-Tris-propane		10 mM
11	calcium chloride		5 mM
12	sodium azide		0.03 %

Sample #4

Temperature 301 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
13	Diisopropylfluorophosphatase	[U-98% 13C; U-98% 15N; 20-95% 2H]	0.6 mM
14	Bis-Tris-propane		10 mM
15	calcium chloride		5 mM
16	sodium azide		0.03 %

Chemical shift validation 4 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr5618_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: bmr5618_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	shift_set_1	Warning	2196		98.7 (chain: 1, length: 316)
1	Chemical shift references	chemical_shift_reference	OK	3		No information

Assigned chemical shifts

Saveframe: shift_set_1

Status: Warning

Sequence coverage of experimental data

Entity_assembly_ID: 1, Chain length: 316, Sequence coverage: 98.7%

--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100
GSMEIPVIEPLFTKVTEDIPGAEGPVFDKNGDFYIVAPEVEVNGKPAGEILRIDLKTGKKTVICKPEVNGYGGIPAGCQCDRDANQLFVADMRLGLLVVQ
  ||||||||||||||||||||||||||||||||||| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
..MEIPVIEPLFTKVTEDIPGAEGPVFDKNGDFYIVA.EVEVNGKPAGEILRIDLKTGKKTVICKPEVNGYGGIPAGCQCDRDANQLFVADMRLGLLVVQ

-------110-------120-------130-------140-------150-------160-------170-------180-------190-------200
TDGTFEEIAKKDSEGRRMQGCNDCAFDYEGNLWITAPAGEVAPADYTRSMQEKFGSIYCFTTDGQMIQVDTAFQFPNGIAVRHMNDGRPYQLIVAETPTK
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
TDGTFEEIAKKDSEGRRMQGCNDCAFDYEGNLWITAPAGEVAPADYTRSMQEKFGSIYCFTTDGQMIQVDTAFQFPNGIAVRHMNDGRPYQLIVAETPTK

-------210-------220-------230-------240-------250-------260-------270-------280-------290-------300
KLWSYDIKGPAKIENKKVWGHIPGTHEGGADGMDFDEDNNLLVANWGSSHIEVFGPDGGQPKMRIRCPFEKPSNLHFKPQTKTIFVTEHENNAVWKFEWQ
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ||||||||||||||||||||||||||||
KLWSYDIKGPAKIENKKVWGHIPGTHEGGADGMDFDEDNNLLVANWGSSHIEVFGPDGGQPKMRIRCPFEK.SNLHFKPQTKTIFVTEHENNAVWKFEWQ

-------310------
RNGKKQYCETLKFGIF
||||||||||||||||
RNGKKQYCETLKFGIF

Total number of assignments
- ¹H chemical shifts: 634
- ¹³C chemical shifts: 1230
- ¹⁵N chemical shifts: 332

Completeness of assignments

Entity_assemble_ID: 1

Excluded Atom_ID in statistics

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
6	PRO	N	140.01
10	PRO	N	135.85
20	PRO	N	138.94
25	PRO	N	134.2
46	PRO	N	133.07
52	ARG	CZ	159.8
66	PRO	N	133.86
81	ASP	CG	179.81
82	ARG	CZ	159.7
93	ARG	CZ	160.8
116	ARG	CZ	159.39
133	TRP	CG	110.6
133	TRP	CE2	139.47
137	PRO	N	131.09
143	PRO	N	132.53
148	ARG	CZ	159.5
170	ASP	CG	180.58
176	PRO	N	134.54
183	HIS	HD1	10.84
183	HIS	CG	128.25
183	HIS	ND1	169.23
183	HIS	NE2	249.96
188	ARG	CZ	159.8
189	PRO	N	140.21
203	TRP	CG	112.32
203	TRP	CE2	138.89
210	PRO	N	136.09
215	ASN	CG	178.31
219	TRP	CG	109.92
219	TRP	CE2	138.5
221	HIS	CG	134.41
221	HIS	ND1	250.4
221	HIS	NE2	166.68
223	PRO	N	137.75
226	HIS	CG	138.07
226	HIS	ND1	215.41
226	HIS	NE2	183.88
246	TRP	CE2	139.31
250	HIS	CG	130.0
250	HIS	ND1	168.37
250	HIS	NE2	246.28
256	PRO	N	132.15
261	PRO	N	135.14
264	ARG	CZ	160.2
266	ARG	CZ	159.5
276	HIS	HE2	12.42
276	HIS	CG	139.68
276	HIS	ND1	244.56
276	HIS	NE2	163.89
279	PRO	N	144.18
289	HIS	CG	139.83
289	HIS	ND1	247.1
289	HIS	NE2	166.73
295	TRP	CG	109.94
295	TRP	CE2	138.93
299	TRP	CG	112.67
299	TRP	CE2	141.13
301	ARG	CZ	159.3

All atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	1922	632	32.9
¹³C chemical shifts	1429	1201	84.0
¹⁵N chemical shifts	342	305	89.2

Backbone atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	645	600	93.0
¹³C chemical shifts	632	623	98.6
¹⁵N chemical shifts	296	290	98.0

Side chain atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	1277	32	2.5
¹³C chemical shifts	797	578	72.5
¹⁵N chemical shifts	46	15	32.6

Methyl group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	155	0	0.0
¹³C chemical shifts	155	113	72.9

Aromatic group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	170	24	14.1
¹³C chemical shifts	164	18	11.0
¹⁵N chemical shifts	6	6	100.0

Redox state of CYS
Peptide bond of PRO
Tautomeric state of HIS
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

Keywords DFPase, TROSY, fractional deuteration, multiple-quantum line narrowing, slow 2H/1H exchange, triple-resonance NMR

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Found 1 Document (1.319 seconds)

BMRB: 5618

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Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. Diisopropylfluorophosphatase, : 1 : 12 : 23 entities Detail

Experiments performed 20 experiments Detail

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