data_25335
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Backbone and 1H assignments for VG16KRKP, an antimicrobial peptide in LPS
;
_BMRB_accession_number 25335
_BMRB_flat_file_name bmr25335.str
_Entry_type original
_Submission_date 2014-11-13
_Accession_date 2014-11-13
_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 Bhunia Anirban . .
2 Datta Aritreyee . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 90
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2014-12-22 original author .
stop_
_Original_release_date 2014-12-22
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'denovo design of antimicrobial peptide:insights into outer membrane permeabilisation, LPs fragmentation and application in treating plant disease'
_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 Bhunia Anirban . .
2 Datta Aritreyee . .
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 'VG16KRKP, an antimicrobial peptide in LPS'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
entity $entity
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_entity
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common entity
_Molecular_mass 1765.171
_Mol_thiol_state .
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 17
_Mol_residue_sequence VARGWKRKCPLFGKGGG
loop_
_Residue_seq_code
_Residue_author_seq_code
_Residue_label
1 1 VAL 2 2 ALA 3 3 ARG 4 4 GLY 5 5 TRP
6 6 LYS 7 7 ARG 8 8 LYS 9 9 CYS 10 10 PRO
11 11 LEU 12 12 PHE 13 13 GLY 14 14 LYS 15 15 GLY
16 16 GLY 17 17 GLY
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2015-03-04
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 25408 antimicrobial_peptide 94.12 16 100.00 100.00 2.57e-01
BMRB 25409 antimicrobial_peptide 94.12 16 100.00 100.00 2.57e-01
PDB 2MXG "Nmr Resolved Structure Of Vg16krkp, An Antimicrobial Peptide In D8pg Micelles" 94.12 16 100.00 100.00 2.57e-01
PDB 2MXH "Nmr Resolved Structure Of Vg16krkp, An Antimicrobial Peptide In Sds" 94.12 16 100.00 100.00 2.57e-01
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$entity . . . . . .
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
$entity '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
H2O 90 % 'natural abundance'
D2O 10 % 'natural abundance'
TSP 1 mM 'natural abundance'
$entity 1 mM 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_CYANA
_Saveframe_category software
_Name CYANA
_Version 2.1
loop_
_Vendor
_Address
_Electronic_address
'Guntert, Mumenthaler and Wuthrich' . .
stop_
loop_
_Task
'structure solution'
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model DRX
_Field_strength 500
_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 4.5 . pH
pressure 1 . atm
'ionic strength' 0 . M
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-d4 H 1 'methyl carbon' ppm 0 internal direct . . . 1.0
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_assigned_chem_shift_list_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'2D 1H-1H NOESY'
'2D 1H-1H TOCSY'
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 entity
_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 HB H 1.975 0.008 1
2 1 1 VAL HG1 H 0.976 -0.035 1
3 1 1 VAL HG2 H 0.976 -0.035 1
4 2 2 ALA H H 8.647 -0.035 1
5 2 2 ALA HA H 4.393 0.002 1
6 2 2 ALA HB H 1.384 0.008 2
7 3 3 ARG H H 8.508 0.003 1
8 3 3 ARG HA H 4.278 0.011 1
9 3 3 ARG HB2 H 1.760 -0.005 2
10 3 3 ARG HB3 H 1.760 -0.005 2
11 3 3 ARG HG2 H 1.612 -0.002 2
12 3 3 ARG HG3 H 1.612 -0.002 2
13 3 3 ARG HD2 H 3.168 +0.007 2
14 3 3 ARG HD3 H 3.168 +0.007 2
15 4 4 GLY H H 8.473 0.007 1
16 4 4 GLY HA2 H 3.944 -0.919 2
17 4 4 GLY HA3 H 3.944 -0.919 2
18 5 5 TRP H H 8.035 -0.006 1
19 5 5 TRP HA H 4.583 0.003 1
20 5 5 TRP HB2 H 3.266 0.002 2
21 5 5 TRP HB3 H 3.266 0.002 2
22 5 5 TRP HD1 H 7.250 0.010 1
23 5 5 TRP HZ2 H 7.558 0.002 1
24 5 5 TRP HH2 H 7.216 +0.001 1
25 6 6 LYS H H 8.112 0.002 1
26 6 6 LYS HA H 4.352 0.004 1
27 6 6 LYS HB2 H 1.667 0.001 2
28 6 6 LYS HB3 H 1.667 0.001 2
29 6 6 LYS HG2 H 1.297 -0.003 2
30 6 6 LYS HG3 H 1.297 -0.003 2
31 6 6 LYS HD2 H 1.522 -0.004 2
32 6 6 LYS HD3 H 1.522 -0.004 2
33 7 7 ARG H H 8.224 0.004 1
34 7 7 ARG HA H 4.287 0.005 1
35 7 7 ARG HB2 H 1.760 0.003 2
36 7 7 ARG HB3 H 1.760 0.003 2
37 7 7 ARG HG2 H 1.580 0.001 2
38 7 7 ARG HG3 H 1.580 0.001 2
39 7 7 ARG HD2 H 3.141 0.003 2
40 7 7 ARG HD3 H 3.141 0.003 2
41 8 8 LYS H H 8.035 0.004 1
42 8 8 LYS HA H 4.114 0.003 1
43 8 8 LYS HB2 H 1.673 0.002 2
44 8 8 LYS HB3 H 1.673 0.002 2
45 8 8 LYS HG2 H 1.323 0.005 2
46 8 8 LYS HG3 H 1.323 0.005 2
47 8 8 LYS HD2 H 1.519 0.002 2
48 8 8 LYS HD3 H 1.519 0.002 2
49 9 9 CYS H H 8.208 0.003 1
50 9 9 CYS HA H 4.515 0.004 1
51 9 9 CYS HB2 H 2.791 0.003 1
52 9 9 CYS HB3 H 2.688 0.004 1
53 10 10 PRO HB2 H 1.940 0.003 1
54 10 10 PRO HB3 H 2.177 0.001 1
55 10 10 PRO HG2 H 1.847 -0.002 2
56 10 10 PRO HG3 H 1.847 -0.002 2
57 10 10 PRO HD2 H 3.725 0.005 2
58 10 10 PRO HD3 H 3.725 0.005 2
59 11 11 LEU H H 8.111 0.002 1
60 11 11 LEU HA H 4.249 -0.003 1
61 11 11 LEU HB2 H 1.513 +0.002 2
62 11 11 LEU HB3 H 1.513 +0.002 2
63 11 11 LEU HG H 1.429 0.003 1
64 11 11 LEU HD1 H 0.848 0.001 0
65 11 11 LEU HD2 H 0.848 0.001 0
66 12 12 PHE H H 8.136 0.002 1
67 12 12 PHE HA H 4.599 0.002 1
68 12 12 PHE HB2 H 3.163 0.002 1
69 12 12 PHE HB3 H 3.048 0.002 1
70 12 12 PHE HD1 H 7.260 0.002 2
71 12 12 PHE HD2 H 7.260 0.002 2
72 12 12 PHE HE1 H 7.329 0.002 2
73 12 12 PHE HE2 H 7.329 0.002 2
74 13 13 GLY H H 8.295 0.004 1
75 13 13 GLY HA2 H 3.931 0.002 1
76 13 13 GLY HA3 H 3.873 0.003 1
77 14 14 LYS H H 8.181 0.003 1
78 14 14 LYS HA H 4.355 0.002 1
79 14 14 LYS HB2 H 1.879 0.001 2
80 14 14 LYS HB3 H 1.879 0.001 2
81 14 14 LYS HG2 H 1.435 0.002 2
82 14 14 LYS HG3 H 1.435 0.002 2
83 14 14 LYS HD2 H 1.766 0.002 2
84 14 14 LYS HD3 H 1.766 0.002 2
85 15 15 GLY H H 8.472 0.003 1
86 15 15 GLY HA2 H 3.947 0.002 2
87 15 15 GLY HA3 H 3.947 0.002 2
88 16 16 GLY HA2 H 3.757 0.002 2
89 16 16 GLY HA3 H 3.757 0.002 2
90 17 17 GLY H H 7.904 0.003 1
stop_
save_