data_240
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Assignment of Aromatic Resonances in the H1 Nuclear Magnetic Resonance Spectra
of Cardioactive Polypeptides from Sea Anemones
;
_BMRB_accession_number 240
_BMRB_flat_file_name bmr240.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 Gooley Paul R. .
2 Blunt John W. .
3 Beress Lazlo . .
4 Norton Ted R. .
5 Norton Raymond S. .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 21
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
;
Gooley, Paul R., Blunt, John W., Beress, Lazlo, Norton, Ted R.,
Norton, Raymond S.,
"Assignment of Aromatic Resonances in the H1 Nuclear Magnetic Resonance
Spectra of Cardioactive Polypeptides from Sea Anemones,"
J. Biol. Chem. 261 (4), 1536-1541 (1986).
;
_Citation_title
;
Assignment of Aromatic Resonances in the H1 Nuclear Magnetic Resonance Spectra
of Cardioactive Polypeptides from Sea Anemones
;
_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 Gooley Paul R. .
2 Blunt John W. .
3 Beress Lazlo . .
4 Norton Ted R. .
5 Norton Raymond S. .
stop_
_Journal_abbreviation 'J. Biol. Chem.'
_Journal_volume 261
_Journal_issue 4
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 1536
_Page_last 1541
_Year 1986
_Details .
save_
##################################
# Molecular system description #
##################################
save_system_toxin_ATX_II
_Saveframe_category molecular_system
_Mol_system_name 'toxin ATX II'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'toxin ATX II' $toxin_ATX_II
stop_
_System_molecular_weight .
_System_oligomer_state ?
_System_paramagnetic ?
_System_thiol_state .
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_toxin_ATX_II
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common 'toxin ATX II'
_Molecular_mass .
_Mol_thiol_state .
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 43
_Mol_residue_sequence
;
XXXXXXXXXXXXXXXXXXXX
XXWXXXXXXXWHXXXXHXXX
XXW
;
loop_
_Residue_seq_code
_Residue_label
1 X 2 X 3 X 4 X 5 X
6 X 7 X 8 X 9 X 10 X
11 X 12 X 13 X 14 X 15 X
16 X 17 X 18 X 19 X 20 X
21 X 22 X 23 TRP 24 X 25 X
26 X 27 X 28 X 29 X 30 X
31 TRP 32 HIS 33 X 34 X 35 X
36 X 37 HIS 38 X 39 X 40 X
41 X 42 X 43 TRP
stop_
_Sequence_homology_query_date 2003-03-09
_Sequence_homology_query_revised_last_date 2001-05-09
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
_Strain
$toxin_ATX_II 'sea urchin' . . . Anemonia sulcata generic
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
$toxin_ATX_II '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 4.7 . pH
temperature 300 . 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
DSS 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 'toxin ATX II'
_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 . 23 TRP HD1 H 6.77 0.02 1
2 . 23 TRP HE3 H 7.6 0.02 1
3 . 23 TRP HZ2 H 6.6 0.02 1
4 . 23 TRP HZ3 H 6.99 0.02 1
5 . 23 TRP HH2 H 6.96 0.02 1
6 . 31 TRP HD1 H 6.94 0.02 1
7 . 31 TRP HE1 H 10.36 0.02 1
8 . 31 TRP HE3 H 7.14 0.02 1
9 . 31 TRP HZ2 H 7.74 0.02 1
10 . 31 TRP HZ3 H 7.46 0.02 1
11 . 31 TRP HH2 H 7.46 0.02 1
12 . 32 HIS HD2 H 7.15 0.02 1
13 . 32 HIS HE1 H 8.46 0.02 1
14 . 37 HIS HD2 H 7.3 0.02 1
15 . 37 HIS HE1 H 8.62 0.02 1
16 . 43 TRP HD1 H 7.18 0.02 1
17 . 43 TRP HE1 H 10.16 0.02 1
18 . 43 TRP HE3 H 7.65 0.02 1
19 . 43 TRP HZ2 H 7.52 0.02 1
20 . 43 TRP HZ3 H 7.18 0.02 1
21 . 43 TRP HH2 H 7.26 0.02 1
stop_
save_