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_