BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules 		Member of WWPDB

BMRB Entry 5618

Chem Shift validation: AVS_anomalous, AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR5618

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Title: Backbone 1H, 13C, 15N and Side Chain 13C Chemical Shift Assignments for DFPase from Loligo vulgaris   PubMed: 12766392

Deposition date: 2002-12-05 Original release date: 2003-08-01

Authors: Lohr, Frank; Katsemi, Vicky; Hartleib, Judith; Ruterjans, Heinz

Citation: Lohr, Frank; Katsemi, Vicky; Hartleib, Judith; Gunther, Ulrich; Ruterjans, Heinz. "A Strategy to Obtain Backbone Resonance Assignments of Deuterated Proteins in the Presence of Incomplete Amide (2)H/(1)H Back-exchange"  J. Biomol. NMR 25, 291-311 (2003).

Assembly members:
Diisopropylfluorophosphatase, polymer, 316 residues, 35222 Da.
CA, non-polymer, 40.078 Da.

Natural source:   Common Name: Squid   Taxonomy ID: 6622   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Loligo vulgaris

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli

Entity Sequences (FASTA):
Diisopropylfluorophosphatase: GSMEIPVIEPLFTKVTEDIP GAEGPVFDKNGDFYIVAPEV EVNGKPAGEILRIDLKTGKK TVICKPEVNGYGGIPAGCQC DRDANQLFVADMRLGLLVVQ TDGTFEEIAKKDSEGRRMQG CNDCAFDYEGNLWITAPAGE VAPADYTRSMQEKFGSIYCF TTDGQMIQVDTAFQFPNGIA VRHMNDGRPYQLIVAETPTK KLWSYDIKGPAKIENKKVWG HIPGTHEGGADGMDFDEDNN LLVANWGSSHIEVFGPDGGQ PKMRIRCPFEKPSNLHFKPQ TKTIFVTEHENNAVWKFEWQ RNGKKQYCETLKFGIF

Data sets:
Data typeCount
13C chemical shifts1230
15N chemical shifts332
1H chemical shifts634

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
  • Hide all

Assembly:

Entity Assembly IDEntity NameEntity ID
1Diisopropylfluorophosphatase1
2Calcium ion2

Entities:

Entity 1, Diisopropylfluorophosphatase 316 residues - 35222 Da.

1   GLYSERMETGLUILEPROVALILEGLUPRO
2   LEUPHETHRLYSVALTHRGLUASPILEPRO
3   GLYALAGLUGLYPROVALPHEASPLYSASN
4   GLYASPPHETYRILEVALALAPROGLUVAL
5   GLUVALASNGLYLYSPROALAGLYGLUILE
6   LEUARGILEASPLEULYSTHRGLYLYSLYS
7   THRVALILECYSLYSPROGLUVALASNGLY
8   TYRGLYGLYILEPROALAGLYCYSGLNCYS
9   ASPARGASPALAASNGLNLEUPHEVALALA
10   ASPMETARGLEUGLYLEULEUVALVALGLN
11   THRASPGLYTHRPHEGLUGLUILEALALYS
12   LYSASPSERGLUGLYARGARGMETGLNGLY
13   CYSASNASPCYSALAPHEASPTYRGLUGLY
14   ASNLEUTRPILETHRALAPROALAGLYGLU
15   VALALAPROALAASPTYRTHRARGSERMET
16   GLNGLULYSPHEGLYSERILETYRCYSPHE
17   THRTHRASPGLYGLNMETILEGLNVALASP
18   THRALAPHEGLNPHEPROASNGLYILEALA
19   VALARGHISMETASNASPGLYARGPROTYR
20   GLNLEUILEVALALAGLUTHRPROTHRLYS
21   LYSLEUTRPSERTYRASPILELYSGLYPRO
22   ALALYSILEGLUASNLYSLYSVALTRPGLY
23   HISILEPROGLYTHRHISGLUGLYGLYALA
24   ASPGLYMETASPPHEASPGLUASPASNASN
25   LEULEUVALALAASNTRPGLYSERSERHIS
26   ILEGLUVALPHEGLYPROASPGLYGLYGLN
27   PROLYSMETARGILEARGCYSPROPHEGLU
28   LYSPROSERASNLEUHISPHELYSPROGLN
29   THRLYSTHRILEPHEVALTHRGLUHISGLU
30   ASNASNALAVALTRPLYSPHEGLUTRPGLN
31   ARGASNGLYLYSLYSGLNTYRCYSGLUTHR
32   LEULYSPHEGLYILEPHE

Entity 2, Calcium ion - Ca - 40.078 Da.

1   CA

Samples:

sample_3: Diisopropylfluorophosphatase, [U-98% 15N], 1.0 mM; Bis-Tris-propane 10 mM; calcium chloride 5 mM; sodium azide 0.03%

sample_4: Diisopropylfluorophosphatase, [U-98% 13C; U-98% 15N; 20-95% 2H], 0.6 mM; Bis-Tris-propane 10 mM; calcium chloride 5 mM; sodium azide 0.03%

sample_1: Diisopropylfluorophosphatase, [U-98% 13C; U-98% 15N], 1.6 mM; Bis-Tris-propane 10 mM; calcium chloride 5 mM; sodium azide 0.03%

sample_2: Diisopropylfluorophosphatase, [U-98% 13C; U-98% 15N; U-95% 2H], 0.9 mM; Bis-Tris-propane 10 mM; calcium chloride 5 mM; sodium azide 0.03%

Ex-cond_1: pH: 6.5; temperature: 301 K

Experiments:

NameSampleSample stateSample conditions
[15N,1H]-TROSY-HNCOnot availablenot availableEx-cond_1
[15N,1H]-TROSY-HNCAnot availablenot availableEx-cond_1
[15N,1H]-TROSY-HNCACBnot availablenot availableEx-cond_1
[15N,1H]-TROSY-HN(CA)COnot availablenot availableEx-cond_1
[15N,1H]-TROSY-HNCANnot availablenot availableEx-cond_1
(HCA)CO(CA)NHnot availablenot availableEx-cond_1
H(CACO)NHnot availablenot availableEx-cond_1
H(CA)NHnot availablenot availableEx-cond_1
HCACOnot availablenot availableEx-cond_1
HCACBnot availablenot availableEx-cond_1
CC(CO)NH-TOCSYnot availablenot availableEx-cond_1
(H)CC(CO)NH-TOCSYnot availablenot availableEx-cond_1
CC(CA)NH TOCSYnot availablenot availableEx-cond_1
[15N,1H]-TROSY-(HNCAC)C(C)CANH TOCSYnot availablenot availableEx-cond_1
[13C,1H]-TROSY-HCDCGnot availablenot availableEx-cond_1
[13C,1H]-TROSY-HCD(CG)CBnot availablenot availableEx-cond_1
[15N,1H]-TROSY-HN(CDCG)CBnot availablenot availableEx-cond_1
[13C,1H]-TROSY-HCNnot availablenot availableEx-cond_1
[15N,1H]-TROSY-H(N)Cnot availablenot availableEx-cond_1
[15N,1H]-HMBCnot availablenot availableEx-cond_1

Software:

No software information available

NMR spectrometers:

  • Bruker DMX 600 MHz
  • Bruker DRX 800 MHz

Related Database Links:

PDB
SWISS-PROT Q7SIG4

Download simulated HSQC data in one of the following formats:
CSV: Backbone or all simulated shifts
SPARKY: Backbone or all simulated shifts