data_613
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
The 1H Nuclear-Magnetic-Resonance Spectra and Spatial Structure of the Naja
mossambica mossambica Neurotoxin III
;
_BMRB_accession_number 613
_BMRB_flat_file_name bmr613.str
_Entry_type update
_Submission_date 1995-07-31
_Accession_date 1996-03-25
_Entry_origination BMRB
_NMR_STAR_version 2.1.1
_Experimental_method NMR
_Details .
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Arseniev Alexander S. .
2 Pashkov Vladimir S. .
3 Pluzhkinov Kirill A. .
4 Rochat Herve . .
5 Bystrov Vladimir F. .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 28
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
1995-07-31 original BMRB 'Last release in original BMRB flat-file format'
1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format'
1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format'
stop_
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full
;
Arseniev, Alexander S., Pashkov, Vladimir S., Pluzhkinov, Kirill A.,
Rochat, Herve, Bystrov, Vladimir F.,
"The 1H Nuclear-Magnetic-Resonance Spectra and Spatial Structure of the
Naja mossambica mossambica Neurotoxin III,"
Eur. J. Biochem. 118, 453-462 (1981).
;
_Citation_title
;
The 1H Nuclear-Magnetic-Resonance Spectra and Spatial Structure of the Naja
mossambica mossambica Neurotoxin III
;
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID ?
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Arseniev Alexander S. .
2 Pashkov Vladimir S. .
3 Pluzhkinov Kirill A. .
4 Rochat Herve . .
5 Bystrov Vladimir F. .
stop_
_Journal_abbreviation 'Eur. J. Biochem.'
_Journal_volume 118
_Journal_issue .
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 453
_Page_last 462
_Year 1981
_Details .
save_
##################################
# Molecular system description #
##################################
save_system_neurotoxin_III
_Saveframe_category molecular_system
_Mol_system_name 'neurotoxin III'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'neurotoxin III' $neurotoxin_III
stop_
_System_molecular_weight .
_System_oligomer_state ?
_System_paramagnetic ?
_System_thiol_state .
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_neurotoxin_III
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common 'neurotoxin III'
_Molecular_mass .
_Mol_thiol_state .
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 53
_Mol_residue_sequence
;
LXXHXXXXAXXXXXXXXXXW
XXXXYXXXWXXHXXYRXXXX
XXXXXVXXXIXLH
;
loop_
_Residue_seq_code
_Residue_label
1 LEU 2 X 3 X 4 HIS 5 X
6 X 7 X 8 X 9 ALA 10 X
11 X 12 X 13 X 14 X 15 X
16 X 17 X 18 X 19 X 20 TRP
21 X 22 X 23 X 24 X 25 TYR
26 X 27 X 28 X 29 TRP 30 X
31 X 32 HIS 33 X 34 X 35 TYR
36 ARG 37 X 38 X 39 X 40 X
41 X 42 X 43 X 44 X 45 X
46 VAL 47 X 48 X 49 X 50 ILE
51 X 52 LEU 53 HIS
stop_
_Sequence_homology_query_date 2005-11-24
_Sequence_homology_query_revised_last_date 2005-11-22
loop_
_Database_name
_Database_accession_code
_Database_entry_mol_name
_Sequence_query_to_submitted_percentage
_Sequence_subject_length
_Sequence_identity
_Sequence_positive
_Sequence_homology_expectation_value
BMRB 614 'neurotoxin III' 100.00 13 100 100 0.14
BMRB 614 'neurotoxin III' 100.00 13 100 100 0.14
BMRB 613 'neurotoxin III' 100.00 13 100 100 0.14
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
_Strain
_Fraction
$neurotoxin_III cobra . . . Naja 'mossambica (mossambica)' mossambica venom
stop_
save_
#########################
# Experimental source #
#########################
save_experimental_source
_Saveframe_category experimental_source
loop_
_Mol_label
_Production_method
_Host_organism_name_common
_Genus
_Species
_Strain
_Vector_name
$neurotoxin_III 'not available' . . . . .
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_one
_Saveframe_category sample
_Sample_type solution
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_list
_Saveframe_category NMR_spectrometer
_Manufacturer unknown
_Model unknown
_Field_strength 0
_Details 'spectrometer information not available'
save_
#######################
# Sample conditions #
#######################
save_sample_condition_set_one
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
pH 2.2 . na
temperature 305 . K
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chem_shift_reference_par_set_one
_Saveframe_category chemical_shift_reference
_Details .
loop_
_Mol_common_name
_Atom_type
_Atom_isotope_number
_Atom_group
_Chem_shift_units
_Chem_shift_value
_Reference_method
_Reference_type
_External_reference_sample_geometry
_External_reference_location
_External_reference_axis
HMS H . . ppm 0 . . . . .
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_chemical_shift_assignment_data_set_one
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Sample_label
$sample_one
stop_
_Sample_conditions_label $sample_condition_set_one
_Chem_shift_reference_set_label $chem_shift_reference_par_set_one
_Mol_system_component_name 'neurotoxin III'
_Text_data_format .
_Text_data .
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 . 1 LEU HG H 1.63 . 1
2 . 1 LEU HD1 H .925 . 2
3 . 1 LEU HD2 H .772 . 2
4 . 4 HIS HD2 H 6.925 . 1
5 . 4 HIS HE1 H 9.026 . 1
6 . 9 ALA HA H 4.91 . 1
7 . 9 ALA HB H 1.65 . 1
8 . 20 TRP HD1 H 7.517 . 1
9 . 20 TRP HE1 H 10.49 . 1
10 . 29 TRP HD1 H 7.379 . 1
11 . 29 TRP HE1 H 10.367 . 1
12 . 32 HIS HD2 H 7.591 . 1
13 . 32 HIS HE1 H 8.927 . 1
14 . 36 ARG HB2 H .675 . 1
15 . 36 ARG HB3 H .675 . 1
16 . 46 VAL HB H 2.347 . 1
17 . 46 VAL HG1 H 1.083 . 2
18 . 46 VAL HG2 H 1.005 . 2
19 . 50 ILE HB H 2.28 . 1
20 . 50 ILE HG12 H 1.647 . 2
21 . 50 ILE HG13 H 1.313 . 2
22 . 50 ILE HG2 H 1.13 . 1
23 . 50 ILE HD1 H .836 . 1
24 . 52 LEU HG H 1.73 . 1
25 . 52 LEU HD1 H 1.15 . 2
26 . 52 LEU HD2 H 1.13 . 2
27 . 53 HIS HD2 H 7.46 . 1
28 . 53 HIS HE1 H 8.972 . 1
stop_
save_