data_20116

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

save_entry_information
   _Saveframe_category      entry_information

   _Entry_title            
;
Substance P in DMPC:CHAPS q=0.25 bicelles
;
   _BMRB_accession_number   20116
   _BMRB_flat_file_name     bmr20116.str
   _Entry_type              new
   _Submission_date         2009-12-31
   _Accession_date          2009-12-31
   _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 Gayen        Anindita . . 
      2 Mukhopadhyay Chaitali . . 

   stop_

   loop_
      _Saveframe_category_type
      _Saveframe_category_type_count

      assigned_chemical_shifts 1 
      structure_coordinate_set 1 

   stop_

   loop_
      _Data_type
      _Data_type_count

      "1H chemical shifts" 82 

   stop_

   loop_
      _Revision_date
      _Revision_keyword
      _Revision_author
      _Revision_detail

      2011-03-17 update   BMRB   'PDBj annotated the coordinate file' 
      2011-02-03 update   BMRB   'update entry citation'              
      2010-10-27 original author 'original release'                   

   stop_

   loop_
      _Related_BMRB_accession_number
      _Relationship

      20115 'Substance P 40 structures in water pH 5.5 298 K'         
      20117 'Substance P in isotropic q=0.25 DMPC/CHAPS/GM1 bicelles' 
      16660 'SUBSTANCE P IN WATER COMPLEXED WITH NK1R'                

   stop_

save_


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

save_entry_citation
   _Saveframe_category           entry_citation

   _Citation_full                .
   _Citation_title              'NMR evidence of GM1-induced conformational change of Substance P using isotropic bicelles.'
   _Citation_status              published
   _Citation_type                journal
   _CAS_abstract_code            .
   _MEDLINE_UI_code              .
   _PubMed_ID                    20937248

   loop_
      _Author_ordinal
      _Author_family_name
      _Author_given_name
      _Author_middle_initials
      _Author_family_title

      1 Gayen         Anindita         . . 
      2 Goswami      'Sudipto Kishore' . . 
      3 Mukhopadhyay  Chaitali         . . 

   stop_

   _Journal_abbreviation        'Biochim. Biophys. Acta'
   _Journal_name_full           'Biochimica et biophysica acta'
   _Journal_volume               1808
   _Journal_issue                1
   _Journal_CSD                  .
   _Book_chapter_title           .
   _Book_volume                  .
   _Book_series                  .
   _Book_ISBN                    .
   _Conference_state_province    .
   _Conference_abstract_number   .
   _Page_first                   127
   _Page_last                    139
   _Year                         2011
   _Details                      .

save_


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

save_assembly
   _Saveframe_category         molecular_system

   _Mol_system_name           'Substance P in DMPC/CHAPS bicelles'
   _Enzyme_commission_number   .

   loop_
      _Mol_system_component_name
      _Mol_label

      'Substance P' $Substance_P 

   stop_

   _System_molecular_weight    .
   _System_physical_state      native
   _System_oligomer_state      ?
   _System_paramagnetic        no
   _System_thiol_state         .

   loop_
      _Magnetic_equivalence_ID
      _Magnetically_equivalent_system_component

      no 'Substance P' 

   stop_

   loop_
      _Biological_function

       neuromodulator       
      'interacts with NK1R' 

   stop_

   _Database_query_date        .
   _Details                    .

save_


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

save_Substance_P
   _Saveframe_category                          monomeric_polymer

   _Mol_type                                    polymer
   _Mol_polymer_class                           protein
   _Name_common                                 Substance_P
   _Molecular_mass                              .
   _Mol_thiol_state                            'not present'

   loop_
      _Biological_function

      neuromodulator 

   stop_

   _Details                                     .

   	##############################
   	#  Polymer residue sequence  #
   	##############################
   
      _Residue_count                               11
   _Mol_residue_sequence                        RPKPQQFFGLM

   loop_
      _Residue_seq_code
      _Residue_label

       1 ARG   2 PRO   3 LYS   4 PRO   5 GLN 
       6 GLN   7 PHE   8 PHE   9 GLY  10 LEU 
      11 MET 

   stop_

   _Sequence_homology_query_date                .
   _Sequence_homology_query_revised_last_date   .

save_


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

save_natural_source
   _Saveframe_category   natural_source


   loop_
      _Mol_label
      _Organism_name_common
      _NCBI_taxonomy_ID
      _Superkingdom
      _Kingdom
      _Genus
      _Species

      $Substance_P Human 9606 Eukaryota Metazoa Homo sapiens 

   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

      $Substance_P 'recombinant technology' . . . . . 

   stop_

save_


#####################################
#  Sample contents and methodology  #
#####################################
	 
    ########################
    #  Sample description  #
    ########################

save_Substance_P_in_bicelle
   _Saveframe_category   sample

   _Sample_type          bicelle
   _Details             'substance p in DMPC/CHAPS q=0.25 bicelles pH 5.5 298 K'

   loop_
      _Mol_label
      _Concentration_value
      _Concentration_value_units
      _Isotopic_labeling

      $Substance_P           3.7 mM 'natural abundance' 
      'DMPC/CHAPS bicelles' 92.5 mM 'natural abundance' 
       H2O                    .  mM 'natural abundance' 

   stop_

save_


############################
#  Computer software used  #
############################

save_X-PLOR_NIH
   _Saveframe_category   software

   _Name                 X-PLOR_NIH
   _Version              .

   loop_
      _Vendor
      _Address
      _Electronic_address

      'Charles Schwieters' . . 

   stop_

   loop_
      _Task

      'structure solution' 
       refinement          

   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_TOCSY_1
   _Saveframe_category   NMR_applied_experiment

   _Experiment_name     '2D 1H-1H TOCSY'
   _Sample_label        $Substance_P_in_bicelle

save_


save_2D_1H-1H_NOESY_2
   _Saveframe_category   NMR_applied_experiment

   _Experiment_name     '2D 1H-1H NOESY'
   _Sample_label        $Substance_P_in_bicelle

save_


save_2D_DQF-COSY_3
   _Saveframe_category   NMR_applied_experiment

   _Experiment_name     '2D DQF-COSY'
   _Sample_label        $Substance_P_in_bicelle

save_


#######################
#  Sample conditions  #
#######################

save_bicellar_solution
   _Saveframe_category   sample_conditions

   _Details             'DMPC/CHAPS bicelles'

   loop_
      _Variable_type
      _Variable_value
      _Variable_value_error
      _Variable_value_units

      temperature 298   . K   
      pH            5.5 . pH  
      pressure      1   . atm 

   stop_

save_


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

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

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

save_chem_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

      DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 

   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_
      _Software_label

      $X-PLOR_NIH 

   stop_

   loop_
      _Experiment_label

      '2D 1H-1H TOCSY' 
      '2D DQF-COSY'    

   stop_

   loop_
      _Sample_label

      $Substance_P_in_bicelle 

   stop_

   _Sample_conditions_label         $bicellar_solution
   _Chem_shift_reference_set_label  $chem_shift_reference_1
   _Mol_system_component_name       'Substance P'
   _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 ARG HA   H 4.071 . 1 
       2  1  1 ARG HB2  H 1.669 . 2 
       3  1  1 ARG HB3  H 1.695 . 2 
       4  1  1 ARG HD2  H 3.199 . 1 
       5  1  1 ARG HD3  H 3.199 . 1 
       6  1  1 ARG HG2  H 1.286 . 2 
       7  1  1 ARG HG3  H 1.286 . 2 
       8  2  2 PRO HA   H 4.444 . 1 
       9  2  2 PRO HB2  H 1.982 . 2 
      10  2  2 PRO HB3  H 2.277 . 2 
      11  2  2 PRO HD2  H 3.549 . 2 
      12  2  2 PRO HD3  H 3.754 . 2 
      13  2  2 PRO HG2  H 1.823 . 2 
      14  2  2 PRO HG3  H 1.850 . 2 
      15  3  3 LYS H    H 8.463 . 1 
      16  3  3 LYS HA   H 4.515 . 1 
      17  3  3 LYS HB2  H 1.833 . 1 
      18  3  3 LYS HB3  H 1.833 . 1 
      19  3  3 LYS HD2  H 1.669 . 1 
      20  3  3 LYS HD3  H 1.669 . 1 
      21  3  3 LYS HE2  H 2.964 . 1 
      22  3  3 LYS HE3  H 2.964 . 1 
      23  3  3 LYS HG2  H 1.444 . 1 
      24  3  3 LYS HG3  H 1.444 . 1 
      25  4  4 PRO HA   H 4.372 . 1 
      26  4  4 PRO HB2  H 1.971 . 2 
      27  4  4 PRO HB3  H 2.279 . 2 
      28  4  4 PRO HD2  H 3.602 . 2 
      29  4  4 PRO HD3  H 3.811 . 2 
      30  4  4 PRO HG2  H 1.879 . 2 
      31  4  4 PRO HG3  H 2.286 . 2 
      32  5  5 GLN H    H 8.441 . 1 
      33  5  5 GLN HA   H 4.180 . 1 
      34  5  5 GLN HB2  H 1.921 . 1 
      35  5  5 GLN HB3  H 1.921 . 1 
      36  5  5 GLN HE21 H 6.85  . 2 
      37  5  5 GLN HE22 H 7.494 . 2 
      38  5  5 GLN HG2  H 2.272 . 1 
      39  5  5 GLN HG3  H 2.272 . 1 
      40  6  6 GLN H    H 8.256 . 1 
      41  6  6 GLN HA   H 4.206 . 1 
      42  6  6 GLN HB2  H 1.834 . 1 
      43  6  6 GLN HB3  H 1.834 . 1 
      44  6  6 GLN HE21 H 6.827 . 2 
      45  6  6 GLN HE22 H 7.422 . 2 
      46  6  6 GLN HG2  H 2.117 . 1 
      47  6  6 GLN HG3  H 2.117 . 1 
      48  7  7 PHE H    H 8.217 . 1 
      49  7  7 PHE HA   H 4.543 . 1 
      50  7  7 PHE HB2  H 2.889 . 2 
      51  7  7 PHE HB3  H 3.008 . 2 
      52  7  7 PHE HD1  H 7.141 . 1 
      53  7  7 PHE HD2  H 7.141 . 1 
      54  7  7 PHE HE1  H 7.272 . 1 
      55  7  7 PHE HE2  H 7.272 . 1 
      56  7  7 PHE HZ   H 7.256 . 1 
      57  8  8 PHE H    H 8.216 . 1 
      58  8  8 PHE HA   H 4.564 . 1 
      59  8  8 PHE HB2  H 2.889 . 2 
      60  8  8 PHE HB3  H 3.004 . 2 
      61  8  8 PHE HD1  H 7.224 . 1 
      62  8  8 PHE HD2  H 7.224 . 1 
      63  8  8 PHE HE1  H 7.312 . 1 
      64  8  8 PHE HE2  H 7.312 . 1 
      65  8  8 PHE HZ   H 7.30  . 1 
      66  9  9 GLY H    H 7.883 . 1 
      67  9  9 GLY HA2  H 3.788 . 1 
      68  9  9 GLY HA3  H 3.788 . 1 
      69 10 10 LEU H    H 8.081 . 1 
      70 10 10 LEU HA   H 4.320 . 1 
      71 10 10 LEU HB2  H 1.607 . 1 
      72 10 10 LEU HB3  H 1.607 . 1 
      73 10 10 LEU HD1  H 0.838 . 1 
      74 10 10 LEU HD2  H 0.914 . 1 
      75 10 10 LEU HG   H 1.607 . 1 
      76 11 11 MET H    H 8.259 . 1 
      77 11 11 MET HA   H 4.418 . 1 
      78 11 11 MET HB2  H 2.018 . 2 
      79 11 11 MET HB3  H 2.124 . 2 
      80 11 11 MET HE   H 7.073 . 1 
      81 11 11 MET HG2  H 2.473 . 2 
      82 11 11 MET HG3  H 2.580 . 2 

   stop_

save_


save_constraint_statistics
   _Saveframe_category                    constraint_statistics

   _Text_data_format                      .
   _Text_data                             .
   _NOE_interproton_distance_evaluation   .
   _NOE_pseudoatom_corrections            .
   _Details                               .

save_