data_18420
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
magainin
;
_BMRB_accession_number 18420
_BMRB_flat_file_name bmr18420.str
_Entry_type original
_Submission_date 2012-04-24
_Accession_date 2012-04-24
_Entry_origination author
_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 Vermeer Louic S. .
2 Mason James A. .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 53
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2013-04-01 original author .
stop_
loop_
_Related_BMRB_accession_number
_Relationship
18418 Pleurocidin
stop_
_Original_release_date 2013-04-01
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'All Atom Simulations of the Initial Binding of Magainin and Pleurocidin to Membranes Comprising a Mixture of Anionic and Zwitterionic Lipids'
_Citation_status 'in preparation'
_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 Vermeer Louic S. .
2 Kozlowska Justyna . .
3 Lorenz Chris D. .
4 Mason James A. .
stop_
_Journal_abbreviation 'Not known'
_Journal_volume .
_Journal_issue .
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first .
_Page_last .
_Year .
_Details .
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name magainin
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
magainin $magainin
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state ?
_System_paramagnetic no
_System_thiol_state .
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_magainin
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common magainin
_Molecular_mass 2471.959
_Mol_thiol_state 'not present'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 23
_Mol_residue_sequence
;
GIGKFLHSAKKFGKAFVGEI
MNS
;
loop_
_Residue_seq_code
_Residue_label
1 GLY 2 ILE 3 GLY 4 LYS 5 PHE
6 LEU 7 HIS 8 SER 9 ALA 10 LYS
11 LYS 12 PHE 13 GLY 14 LYS 15 ALA
16 PHE 17 VAL 18 GLY 19 GLU 20 ILE
21 MET 22 ASN 23 SER
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2015-01-30
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
PDB 2LSA Magainin 100.00 23 100.00 100.00 1.09e-05
PDB 2MAG "Nmr Structure Of Magainin 2 In Dpc Micelles, 10 Structures" 100.00 24 100.00 100.00 1.09e-05
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$magainin 'African clawed frog' 8355 Eukaryota Metazoa Xenopus laevis
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
$magainin 'chemical synthesis' . . . . .
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$magainin 1 mM 'natural abundance'
TRIS 5 mM 'natural abundance'
TSP 0.05 % 'natural abundance'
SDS 100 mM [U-2H]
H2O 90 % 'natural abundance'
D2O 10 % 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_TOPSPIN
_Saveframe_category software
_Name TOPSPIN
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Bruker Biospin' . .
stop_
loop_
_Task
collection
processing
stop_
_Details .
save_
save_AQUA
_Saveframe_category software
_Name AQUA
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Rullmann, Doreleijers and Kaptein' . .
stop_
loop_
_Task
'data analysis'
stop_
_Details .
save_
save_SPARKY
_Saveframe_category software
_Name SPARKY
_Version .
loop_
_Vendor
_Address
_Electronic_address
Goddard . .
stop_
loop_
_Task
'chemical shift assignment'
'peak picking'
stop_
_Details .
save_
save_ProcheckNMR
_Saveframe_category software
_Name ProcheckNMR
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Laskowski and MacArthur' . .
stop_
loop_
_Task
'data analysis'
stop_
_Details .
save_
save_ARIA
_Saveframe_category software
_Name ARIA
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Linge, O'Donoghue and Nilges' . .
stop_
loop_
_Task
'structure solution'
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model Avance
_Field_strength 700
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_2D_1H-1H_NOESY_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H NOESY'
_Sample_label $sample_1
save_
save_2D_1H-1H_TOCSY_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H TOCSY'
_Sample_label $sample_1
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
temperature 298 . K
pH 7.2 . pH
pressure 1 . atm
'ionic strength' 105 . mM
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference_1
_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
_Indirect_shift_ratio
TSP H 1 'methyl protons' ppm 0 internal direct . . . 1
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_assigned_chem_shift_list_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'2D 1H-1H NOESY'
stop_
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chemical_shift_reference_1
_Mol_system_component_name magainin
_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 1 GLY HA2 H 3.777 0.007 2
2 1 1 GLY HA3 H 3.777 0.007 2
3 2 2 ILE H H 8.590 0.001 1
4 2 2 ILE HA H 4.269 0.001 1
5 3 3 GLY H H 8.591 0.000 1
6 3 3 GLY HA2 H 4.021 0.114 2
7 3 3 GLY HA3 H 4.021 0.114 2
8 4 4 LYS H H 7.854 0.008 1
9 4 4 LYS HA H 4.138 0.002 1
10 5 5 PHE H H 7.897 0.005 1
11 5 5 PHE HA H 4.501 0.001 1
12 6 6 LEU H H 8.056 0.002 1
13 6 6 LEU HA H 4.019 0.001 1
14 7 7 HIS H H 8.196 0.001 1
15 7 7 HIS HA H 4.397 0.001 1
16 8 8 SER H H 8.022 0.001 1
17 8 8 SER HA H 4.343 0.003 1
18 8 8 SER HB2 H 4.044 0.044 2
19 8 8 SER HB3 H 4.044 0.044 2
20 9 9 ALA H H 8.367 0.001 1
21 9 9 ALA HA H 4.083 0.001 1
22 10 10 LYS H H 8.089 0.002 1
23 10 10 LYS HA H 3.964 0.007 1
24 11 11 LYS H H 7.659 0.004 1
25 11 11 LYS HA H 4.024 0.001 1
26 12 12 PHE H H 8.196 0.003 1
27 12 12 PHE HA H 4.459 0.001 1
28 13 13 GLY H H 8.713 0.003 1
29 13 13 GLY HA2 H 3.824 0.001 2
30 13 13 GLY HA3 H 3.824 0.001 2
31 14 14 LYS H H 8.352 0.005 1
32 14 14 LYS HA H 4.002 0.001 1
33 15 15 ALA H H 7.747 0.002 1
34 15 15 ALA HA H 4.188 0.002 1
35 16 16 PHE H H 8.280 0.002 1
36 16 16 PHE HA H 4.298 0.001 1
37 17 17 VAL H H 8.249 0.012 1
38 17 17 VAL HA H 3.588 0.001 1
39 18 18 GLY H H 8.122 0.004 1
40 18 18 GLY HA2 H 3.870 0.050 2
41 18 18 GLY HA3 H 3.870 0.050 2
42 19 19 GLU H H 7.731 0.007 1
43 19 19 GLU HA H 4.224 0.000 1
44 20 20 ILE H H 7.696 0.003 1
45 20 20 ILE HA H 3.852 0.002 1
46 21 21 MET H H 8.168 0.001 1
47 21 21 MET HA H 4.315 0.000 1
48 22 22 ASN H H 7.905 0.001 1
49 22 22 ASN HA H 4.744 0.001 1
50 23 23 SER H H 7.947 0.001 1
51 23 23 SER HA H 4.186 0.194 1
52 23 23 SER HB2 H 3.961 0.000 2
53 23 23 SER HB3 H 3.961 0.000 2
stop_
save_