data_15041
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
DPC micelle-bound NMR structures of Tritrp3
;
_BMRB_accession_number 15041
_BMRB_flat_file_name bmr15041.str
_Entry_type original
_Submission_date 2006-11-20
_Accession_date 2006-11-20
_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 Schibli D. J. .
2 Nguyen L. T. .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 85
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2007-10-30 original author .
stop_
_Original_release_date 2007-10-30
save_
#############################
# Citation for this entry #
#############################
save_citations
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
Structure-function analysis of tritrpticin analogs: potential relationships
between antimicrobial activities, model membrane interactions and their
micelle-bound NMR structures
;
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 16997878
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Schibli D. J. .
2 Nguyen L. T. .
3 Kernaghan S. D. .
4 Rekdal O. . .
5 Vogel H. J. .
stop_
_Journal_abbreviation 'Biophys. J.'
_Journal_name_full 'Biophysical Journal'
_Journal_volume 91
_Journal_issue 12
_Journal_ISSN 0006-3495
_Journal_CSD 0353
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 4413
_Page_last 4426
_Year 2006
_Details .
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name 13-mer_analogue_of_Prophenin-1_containing_WWW
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
13-mer_analogue_of_Prophenin-1_containing_WWW $13-mer_analogue_of_Prophenin-1_containing_WWW
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state ?
_System_paramagnetic no
_System_thiol_state 'not present'
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_13-mer_analogue_of_Prophenin-1_containing_WWW
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common 13-mer_analogue_of_Prophenin-1_containing_WWW
_Molecular_mass .
_Mol_thiol_state 'not present'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 14
_Mol_residue_sequence VRRFAWWWAFLRRX
loop_
_Residue_seq_code
_Residue_label
1 VAL 2 ARG 3 ARG 4 PHE 5 ALA
6 TRP 7 TRP 8 TRP 9 ALA 10 PHE
11 LEU 12 ARG 13 ARG 14 NH2
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date .
save_
######################
# Polymer residues #
######################
save_chem_comp_NH2
_Saveframe_category polymer_residue
_Mol_type non-polymer
_Name_common 'AMINO GROUP'
_BMRB_code .
_PDB_code NH2
_Standard_residue_derivative .
_Molecular_mass 16.023
_Mol_paramagnetic .
_Details
;
Information obtained from PDB's Chemical Component Dictionary
at http://wwpdb-remediation.rutgers.edu/downloads.html
Downloaded on Tue Oct 4 20:27:44 2011
;
loop_
_Atom_name
_PDB_atom_name
_Atom_type
_Atom_chirality
_Atom_charge
_Atom_oxidation_number
_Atom_unpaired_electrons
N N N . 0 . ?
HN1 HN1 H . 0 . ?
HN2 HN2 H . 0 . ?
stop_
loop_
_Bond_order
_Bond_atom_one_atom_name
_Bond_atom_two_atom_name
_PDB_bond_atom_one_atom_name
_PDB_bond_atom_two_atom_name
SING N HN1 ? ?
SING N HN2 ? ?
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$13-mer_analogue_of_Prophenin-1_containing_WWW . . . . . .
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
$13-mer_analogue_of_Prophenin-1_containing_WWW 'chemical synthesis' . . . . .
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample
_Saveframe_category sample
_Sample_type solution
_Details '90% H2O, 10% D2O, 132 mM DPC-d38'
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Concentration_min_value
_Concentration_max_value
_Isotopic_labeling
$13-mer_analogue_of_Prophenin-1_containing_WWW . mM 1 2 'natural abundance'
DPC-d38 132 mM . . .
H2O 90 % . . .
D2O 10 % . . .
stop_
save_
############################
# Computer software used #
############################
save_ARIA
_Saveframe_category software
_Name ARIA
_Version .
loop_
_Vendor
_Address
_Electronic_address
'J Linge, S O'Donoghue and M 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_1H_NOESY_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '1H NOESY'
_Sample_label $sample
save_
save_1H_TOCSY_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '1H TOCSY'
_Sample_label $sample
save_
save_1H_COSY_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '1H COSY'
_Sample_label $sample
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
pH 4.7 . pH
temperature 310 . K
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
_Indirect_shift_ratio_citation_label
_Correction_value_citation_label
DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1 $citations $citations
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
'1H NOESY'
stop_
loop_
_Sample_label
$sample
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chemical_shift_reference_1
_Mol_system_component_name 13-mer_analogue_of_Prophenin-1_containing_WWW
_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 VAL HA H 3.713 . .
2 1 1 VAL HB H 2.166 . .
3 1 1 VAL HG1 H 0.998 . .
4 2 2 ARG HA H 4.354 . .
5 2 2 ARG HB2 H 1.773 . .
6 2 2 ARG HG2 H 1.623 . .
7 2 2 ARG HG3 H 1.567 . .
8 2 2 ARG HD2 H 3.048 . .
9 3 3 ARG H H 8.585 . .
10 3 3 ARG HA H 4.256 . .
11 3 3 ARG HB2 H 1.778 . .
12 3 3 ARG HG2 H 1.559 . .
13 3 3 ARG HG3 H 1.453 . .
14 3 3 ARG HD2 H 3.120 . .
15 3 3 ARG HE H 7.297 . .
16 4 4 PHE H H 8.511 . .
17 4 4 PHE HA H 4.439 . .
18 4 4 PHE HB2 H 3.111 . .
19 4 4 PHE HD1 H 7.168 . .
20 4 4 PHE HE1 H 7.203 . .
21 5 5 ALA H H 8.112 . .
22 5 5 ALA HA H 4.045 . .
23 5 5 ALA HB H 1.359 . .
24 6 6 TRP H H 8.059 . .
25 6 6 TRP HA H 4.204 . .
26 6 6 TRP HB2 H 3.358 . .
27 6 6 TRP HB3 H 3.263 . .
28 6 6 TRP HD1 H 7.303 . .
29 6 6 TRP HE1 H 10.443 . .
30 6 6 TRP HE3 H 6.661 . .
31 6 6 TRP HZ2 H 7.323 . .
32 6 6 TRP HZ3 H 5.892 . .
33 6 6 TRP HH2 H 6.601 . .
34 7 7 TRP H H 7.309 . .
35 7 7 TRP HA H 4.205 . .
36 7 7 TRP HB2 H 3.091 . .
37 7 7 TRP HB3 H 2.907 . .
38 7 7 TRP HD1 H 6.749 . .
39 7 7 TRP HE1 H 10.078 . .
40 7 7 TRP HE3 H 7.301 . .
41 7 7 TRP HZ2 H 7.363 . .
42 7 7 TRP HZ3 H 6.869 . .
43 7 7 TRP HH2 H 7.041 . .
44 8 8 TRP H H 7.855 . .
45 8 8 TRP HA H 4.397 . .
46 8 8 TRP HB2 H 3.263 . .
47 8 8 TRP HB3 H 3.084 . .
48 8 8 TRP HD1 H 7.131 . .
49 8 8 TRP HE1 H 10.434 . .
50 8 8 TRP HE3 H 7.500 . .
51 8 8 TRP HZ2 H 7.476 . .
52 8 8 TRP HZ3 H 7.001 . .
53 8 8 TRP HH2 H 7.114 . .
54 9 9 ALA H H 7.626 . .
55 9 9 ALA HA H 3.922 . .
56 9 9 ALA HB H 1.359 . .
57 10 10 PHE H H 7.718 . .
58 10 10 PHE HA H 4.081 . .
59 10 10 PHE HB2 H 2.983 . .
60 10 10 PHE HB3 H 2.639 . .
61 10 10 PHE HD1 H 7.101 . .
62 10 10 PHE HE1 H 7.212 . .
63 11 11 LEU H H 7.818 . .
64 11 11 LEU HA H 3.929 . .
65 11 11 LEU HB2 H 1.728 . .
66 11 11 LEU HB3 H 1.466 . .
67 11 11 LEU HG H 1.875 . .
68 11 11 LEU HD1 H 0.897 . .
69 12 12 ARG H H 7.524 . .
70 12 12 ARG HA H 4.004 . .
71 12 12 ARG HB2 H 1.630 . .
72 12 12 ARG HB3 H 1.534 . .
73 12 12 ARG HG2 H 1.358 . .
74 12 12 ARG HD2 H 2.861 . .
75 12 12 ARG HE H 7.253 . .
76 13 13 ARG H H 7.609 . .
77 13 13 ARG HA H 4.095 . .
78 13 13 ARG HB2 H 1.816 . .
79 13 13 ARG HB3 H 1.742 . .
80 13 13 ARG HG2 H 1.644 . .
81 13 13 ARG HG3 H 1.580 . .
82 13 13 ARG HD2 H 3.108 . .
83 13 13 ARG HE H 7.290 . .
84 14 14 NH2 HN1 H 7.005 . .
85 14 14 NH2 HN2 H 7.289 . .
stop_
save_