data_2277

#######################
#  Entry information  #
#######################

save_entry_information
   _Saveframe_category      entry_information

   _Entry_title            
;
Syringopeptins, new phytotoxic lipodepsipeptides of Pseudomonas syringae pv. 
syringae
;
   _BMRB_accession_number   2277
   _BMRB_flat_file_name     bmr2277.str
   _Entry_type              update
   _Submission_date         1995-07-31
   _Accession_date          1996-04-12
   _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 Ballio   A.       . . 
       2 Barra    D.       . . 
       3 Bossa    F.       . . 
       4 Collina  A.       . . 
       5 Grgurina I.       . . 
       6 Marino   G.       . . 
       7 Moneti   G.       . . 
       8 Paci     Maurizio . . 
       9 Pucci    P.       . . 
      10 Segre    A.       . . 
      11 Simmaco  M.       . . 

   stop_

   loop_
      _Saveframe_category_type
      _Saveframe_category_type_count

      assigned_chemical_shifts 1 

   stop_

   loop_
      _Data_type
      _Data_type_count

      "1H chemical shifts" 26 

   stop_

   loop_
      _Revision_date
      _Revision_keyword
      _Revision_author
      _Revision_detail

      2010-06-17 revision BMRB 'Complete natural source information'                    
      2008-07-11 revision BMRB 'Updating non-standard residue'                          
      1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format'                
      1996-04-12 revision BMRB 'Error corrected in abrreviations given to non-polymers' 
      1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 
      1995-07-31 original BMRB 'Last release in original BMRB flat-file format'         

   stop_

save_


#############################
#  Citation for this entry  #
#############################

save_entry_citation
   _Saveframe_category           entry_citation

   _Citation_full               
;
 Ballio, A., Barra, D., Bossa, F., Collina, A., Grgurina, I., Marino, G., 
 Moneti, G., Paci, Maurizio, Pucci, P., Segre, A., Simmaco, M., 
 "Syringopeptins, new phytotoxic lipodepsipeptides of Pseudomonas syringae 
 pv. syringae,"
 FEBS Lett. 291 (1), 109-112 (1991).
;
   _Citation_title              
;
Syringopeptins, new phytotoxic lipodepsipeptides of Pseudomonas syringae pv. 
syringae
;
   _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 Ballio   A.       . . 
       2 Barra    D.       . . 
       3 Bossa    F.       . . 
       4 Collina  A.       . . 
       5 Grgurina I.       . . 
       6 Marino   G.       . . 
       7 Moneti   G.       . . 
       8 Paci     Maurizio . . 
       9 Pucci    P.       . . 
      10 Segre    A.       . . 
      11 Simmaco  M.       . . 

   stop_

   _Journal_abbreviation        'FEBS Lett.'
   _Journal_volume               291
   _Journal_issue                1
   _Journal_CSD                  .
   _Book_chapter_title           .
   _Book_volume                  .
   _Book_series                  .
   _Book_ISBN                    .
   _Conference_state_province    .
   _Conference_abstract_number   .
   _Page_first                   109
   _Page_last                    112
   _Year                         1991
   _Details                      .

save_


##################################
#  Molecular system description  #
##################################

save_system_hemoglobin_alpha_chain
   _Saveframe_category         molecular_system

   _Mol_system_name           'hemoglobin alpha chain'
   _Enzyme_commission_number   .

   loop_
      _Mol_system_component_name
      _Mol_label

      'hemoglobin alpha chain' $hemoglobin_alpha_chain 

   stop_

   _System_molecular_weight    .
   _System_oligomer_state      ?
   _System_paramagnetic        ?
   _System_thiol_state         .
   _Database_query_date        .
   _Details                    .

save_


    ########################
    #  Monomeric polymers  #
    ########################

save_hemoglobin_alpha_chain
   _Saveframe_category                          monomeric_polymer

   _Mol_type                                    polymer
   _Mol_polymer_class                           protein
   _Name_common                                'hemoglobin alpha chain'
   _Name_variant                               'des-Arg141alpha chain'
   _Molecular_mass                              .
   _Mol_thiol_state                             .
   _Details                                     .

   	##############################
   	#  Polymer residue sequence  #
   	##############################
   
      _Residue_count                               24
   _Mol_residue_sequence                       
;
XPVAAVLAAXVXAVAAXXSA
VAXXXXXXXXXXXXXXXXXX
XXXXXXXXXXXXXXXXXXXX
XXXXXXXXXXXXXXXXXXXX
XXXXXXH
;

   loop_
      _Residue_seq_code
      _Residue_author_seq_code
      _Residue_label

       1  1 Dec_dzAb   2  2 PRO        3  3 VAL        4  4 ALA        5  5 ALA      
       6  6 VAL        7  7 LEU        8  8 ALA        9  9 ALA       10 10 dzAbu    
      11 11 VAL       12 12 dzAbu     13 13 ALA       14 14 VAL       15 15 ALA      
      16 16 ALA       17 17 dzAbu     18 18 X         19 19 SER       20 20 ALA      
      21 21 VAL       22 22 ALA       23 23 DAB       24 24 DAB       25 25 X        
      26 26 X         27 27 X         28 28 X         29 29 X         30 30 X        
      31 31 X         32 32 X         33 33 X         34 34 X         35 35 X        
      36 36 X         37 37 X         38 38 X         39 39 X         40 40 X        
      41 41 X         42 42 X         43 43 X         44 44 X         45 45 X        
      46 46 X         47 47 X         48 48 X         49 49 X         50 50 X        
      51 51 X         52 52 X         53 53 X         54 54 X         55 55 X        
      56 56 X         57 57 X         58 58 X         59 59 X         60 60 X        
      61 61 X         62 62 X         63 63 X         64 64 X         65 65 X        
      66 66 X         67 67 X         68 68 X         69 69 X         70 70 X        
      71 71 X         72 72 X         73 73 X         74 74 X         75 75 X        
      76 76 X         77 77 X         78 78 X         79 79 X         80 80 X        
      81 81 X         82 82 X         83 83 X         84 84 X         85 85 X        
      86 86 X         87 87 HIS      

   stop_

   _Sequence_homology_query_date                2007-10-08
   _Sequence_homology_query_revised_last_date   2005-12-09

save_


    ######################
    #  Polymer residues  #
    ######################

save_Dec_dzAb
   _Saveframe_category            polymer_residue

   _Mol_type                      non-polymer
   _Name_common                  '3-hydroxydecanoyl-2-amino-2(z)-butenoic acid'
   _Abbreviation_common           Dec_dzAb
   _BMRB_code                     .
   _PDB_code                      .
   _Standard_residue_derivative   .

   loop_
      _Mol_label
      _Residue_seq_code

      $hemoglobin_alpha_chain 1 

   stop_

   _Molecular_mass                .
   _Mol_paramagnetic              .
   _Details                       .

save_


save_dzAbu
   _Saveframe_category            polymer_residue

   _Mol_type                      non-polymer
   _Name_common                   beta-methyl(Z)dehydroalanine
   _Abbreviation_common           dzAbu
   _BMRB_code                     .
   _PDB_code                      .
   _Standard_residue_derivative   .

   loop_
      _Mol_label
      _Residue_seq_code

      $hemoglobin_alpha_chain 10 
      $hemoglobin_alpha_chain 12 
      $hemoglobin_alpha_chain 17 

   stop_

   _Molecular_mass                .
   _Mol_paramagnetic              .
   _Details                       .

save_


save_chem_comp_DAB
   _Saveframe_category            polymer_residue

   _Mol_type                     'L-PEPTIDE LINKING'
   _Name_common                  '2,4-DIAMINOBUTYRIC ACID'
   _BMRB_code                     DAB
   _PDB_code                      DAB
   _Standard_residue_derivative   .
   _Molecular_mass                118.134
   _Mol_paramagnetic              .
   _Details                       .

   loop_
      _Atom_name
      _PDB_atom_name
      _Atom_type
      _Atom_chirality
      _Atom_charge
      _Atom_oxidation_number
      _Atom_unpaired_electrons

      C   C   C . 0 . ? 
      CA  CA  C . 0 . ? 
      CB  CB  C . 0 . ? 
      CG  CG  C . 0 . ? 
      H   H   H . 0 . ? 
      H2  H2  H . 0 . ? 
      HA  HA  H . 0 . ? 
      HB2 HB2 H . 0 . ? 
      HB3 HB3 H . 0 . ? 
      HD1 HD1 H . 0 . ? 
      HD2 HD2 H . 0 . ? 
      HG2 HG2 H . 0 . ? 
      HG3 HG3 H . 0 . ? 
      HXT HXT H . 0 . ? 
      N   N   N . 0 . ? 
      ND  ND  N . 0 . ? 
      O   O   O . 0 . ? 
      OXT OXT O . 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   CA  ? ? 
      SING N   H   ? ? 
      SING N   H2  ? ? 
      SING CA  C   ? ? 
      SING CA  CB  ? ? 
      SING CA  HA  ? ? 
      DOUB C   O   ? ? 
      SING C   OXT ? ? 
      SING CB  CG  ? ? 
      SING CB  HB2 ? ? 
      SING CB  HB3 ? ? 
      SING CG  ND  ? ? 
      SING CG  HG2 ? ? 
      SING CG  HG3 ? ? 
      SING ND  HD1 ? ? 
      SING ND  HD2 ? ? 
      SING OXT HXT ? ? 

   stop_

save_


    ####################
    #  Natural source  #
    ####################

save_natural_source
   _Saveframe_category   natural_source


   loop_
      _Mol_label
      _Organism_name_common
      _NCBI_taxonomy_ID
      _Superkingdom
      _Kingdom
      _Genus
      _Species

      $hemoglobin_alpha_chain . 317 Bacteria . Pseudomonas syringae 

   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

      $hemoglobin_alpha_chain '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         .
   _Model                .
   _Field_strength       .
   _Details              .

save_


    #############################
    #  NMR applied experiments  #
    #############################

save__1
   _Saveframe_category   NMR_applied_experiment

   _Sample_label        $sample_one

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            5.5 . n/a 
      temperature 298   . K   

   stop_

save_


####################
#  NMR parameters  #
####################

    ##############################
    #  Assigned chemical shifts  #
    ##############################

	################################
	#  Chemical shift referencing  #
	################################

save_chem_shift_reference_par_set_one
   _Saveframe_category   chemical_shift_reference

   _Details             'The chemical shift reference is not available at this time.'

   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_citation_label
      _Correction_value_citation_label

      . H  1 . ppm . . . . . . $entry_citation $entry_citation 
      . C 13 . ppm . . . . . . $entry_citation $entry_citation 
      . N 15 . ppm . . . . . . $entry_citation $entry_citation 

   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       'hemoglobin alpha chain'
   _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 Dec_dzAb H  H 9.6  . 1 
       2 .  1 Dec_dzAb HB H 5.94 . 1 
       3 .  3 VAL      H  H 7.96 . 1 
       4 .  4 ALA      H  H 8.12 . 1 
       5 .  5 ALA      H  H 8.05 . 1 
       6 .  6 VAL      H  H 7.96 . 1 
       7 .  7 LEU      H  H 8.4  . 1 
       8 .  8 ALA      H  H 8.25 . 1 
       9 .  9 ALA      H  H 8.16 . 1 
      10 . 10 dzAbu    H  H 9.27 . 1 
      11 . 10 dzAbu    HB H 6.78 . 1 
      12 . 11 VAL      H  H 7.7  . 1 
      13 . 12 dzAbu    H  H 9.5  . 1 
      14 . 12 dzAbu    HB H 6.7  . 1 
      15 . 13 ALA      H  H 7.79 . 1 
      16 . 14 VAL      H  H 8.15 . 1 
      17 . 15 ALA      H  H 8.53 . 1 
      18 . 16 ALA      H  H 8.27 . 1 
      19 . 17 dzAbu    H  H 9.35 . 1 
      20 . 17 dzAbu    HB H 6.83 . 1 
      21 . 19 SER      H  H 7.8  . 1 
      22 . 20 ALA      H  H 8.32 . 1 
      23 . 21 VAL      H  H 8.25 . 1 
      24 . 22 ALA      H  H 8.91 . 1 
      25 . 23 DAB      H  H 8.22 . 1 
      26 . 24 DAB      H  H 7.88 . 1 

   stop_

save_