data_17296

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

save_entry_information
   _Saveframe_category      entry_information

   _Entry_title            
;
NMR solution structure of GLP-2 in 2,2,2 trifluroethanol
;
   _BMRB_accession_number   17296
   _BMRB_flat_file_name     bmr17296.str
   _Entry_type              new
   _Submission_date         2010-11-12
   _Accession_date          2010-11-12
   _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 Venneti Kalyana    C. . 
      2 Hewage  Chandralal M. . 

   stop_

   loop_
      _Saveframe_category_type
      _Saveframe_category_type_count

      assigned_chemical_shifts 1 

   stop_

   loop_
      _Data_type
      _Data_type_count

      "1H chemical shifts" 179 

   stop_

   loop_
      _Revision_date
      _Revision_keyword
      _Revision_author
      _Revision_detail

      2011-03-30 original author . 

   stop_

   loop_
      _Related_BMRB_accession_number
      _Relationship

      17297 'GLP-2 in DHPC micelles' 

   stop_

save_


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

save_entry_citation
   _Saveframe_category           entry_citation

   _Citation_full                .
   _Citation_title              'Conformational and molecular interaction studies of glucagon-like peptide-2 with its N-terminal extracellular receptor domain.'
   _Citation_status              published
   _Citation_type                journal
   _CAS_abstract_code            .
   _MEDLINE_UI_code              .
   _PubMed_ID                    21167157

   loop_
      _Author_ordinal
      _Author_family_name
      _Author_given_name
      _Author_middle_initials
      _Author_family_title

      1 Venneti Kalyana    C. . 
      2 Hewage  Chandralal M. . 

   stop_

   _Journal_abbreviation        'FEBS Lett.'
   _Journal_name_full           'FEBS letters'
   _Journal_volume               585
   _Journal_issue                2
   _Journal_CSD                  .
   _Book_chapter_title           .
   _Book_volume                  .
   _Book_series                  .
   _Book_ISBN                    .
   _Conference_state_province    .
   _Conference_abstract_number   .
   _Page_first                   346
   _Page_last                    352
   _Year                         2011
   _Details                      .

   loop_
      _Keyword

       GLP-2                 
       Hormone               
       NMR                   
       Docking               
      'Small Bowel Syndrome' 

   stop_

save_


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

save_assembly
   _Saveframe_category         molecular_system

   _Mol_system_name            GLP-2
   _Enzyme_commission_number   .

   loop_
      _Mol_system_component_name
      _Mol_label

      GLP-2 $GLP-2 

   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_GLP-2
   _Saveframe_category                          monomeric_polymer

   _Mol_type                                    polymer
   _Mol_polymer_class                           protein
   _Name_common                                 GLP-2
   _Molecular_mass                              3769.167
   _Mol_thiol_state                            'not present'
   _Details                                     .

   	##############################
   	#  Polymer residue sequence  #
   	##############################
   
      _Residue_count                               33
   _Mol_residue_sequence                       
;
HADGSFSDEMNTILDNLAAR
DFINWLIQTKITD
;

   loop_
      _Residue_seq_code
      _Residue_label

       1 HIS   2 ALA   3 ASP   4 GLY   5 SER 
       6 PHE   7 SER   8 ASP   9 GLU  10 MET 
      11 ASN  12 THR  13 ILE  14 LEU  15 ASP 
      16 ASN  17 LEU  18 ALA  19 ALA  20 ARG 
      21 ASP  22 PHE  23 ILE  24 ASN  25 TRP 
      26 LEU  27 ILE  28 GLN  29 THR  30 LYS 
      31 ILE  32 THR  33 ASP 

   stop_

   _Sequence_homology_query_date                .
   _Sequence_homology_query_revised_last_date   2015-06-13

   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        17297  GLP-2                                                     100.00  33 100.00 100.00 6.11e-14 
      PDB  2L63          "Nmr Solution Structure Of Glp-2 In 2,2,2 Trifluroethanol" 100.00  33 100.00 100.00 6.11e-14 
      PDB  2L64          "Nmr Solution Structure Of Glp-2 In Dhpc Micelles"         100.00  33 100.00 100.00 6.11e-14 
      GB   EAX11358      "glucagon, isoform CRA_c [Homo sapiens]"                   100.00 263 100.00 100.00 2.43e-13 
      REF  XP_002749449  "PREDICTED: glucagon [Callithrix jacchus]"                 100.00 263 100.00 100.00 2.66e-13 
      REF  XP_002812569  "PREDICTED: glucagon [Pongo abelii]"                       100.00 263 100.00 100.00 1.95e-13 
      REF  XP_003266221  "PREDICTED: glucagon isoform X1 [Nomascus leucogenys]"     100.00 263  96.97  96.97 5.90e-13 
      REF  XP_003309324  "PREDICTED: glucagon [Pan troglodytes]"                    100.00 263 100.00 100.00 2.80e-13 
      REF  XP_003820986  "PREDICTED: glucagon [Pan paniscus]"                       100.00 263 100.00 100.00 3.12e-13 

   stop_

save_


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

save_natural_source
   _Saveframe_category   natural_source


   loop_
      _Mol_label
      _Organism_name_common
      _NCBI_taxonomy_ID
      _Superkingdom
      _Kingdom
      _Genus
      _Species

      $GLP-2 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

      $GLP-2 '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

      TFE 33 % 'natural abundance' 
      H2O 67 % 'natural abundance' 

   stop_

save_


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

save_CYANA
   _Saveframe_category   software

   _Name                 CYANA
   _Version              2.0

   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_TOCSY_1
   _Saveframe_category   NMR_applied_experiment

   _Experiment_name     '2D 1H-1H TOCSY'
   _Sample_label        $sample_1

save_


save_2D_1H-1H_NOESY_2
   _Saveframe_category   NMR_applied_experiment

   _Experiment_name     '2D 1H-1H NOESY'
   _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 273   . K  
      pH            3.9 . pH 

   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

      DSS H 1 'methyl protons' ppm 0.00 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 TOCSY' 
      '2D 1H-1H NOESY' 

   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        GLP-2
   _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 HIS HA   H 4.374 0.000 1 
        2  2  2 ALA H    H 8.797 0.000 1 
        3  2  2 ALA HA   H 4.471 0.004 1 
        4  2  2 ALA HB   H 1.478 0.001  . 
        5  3  3 ASP H    H 8.583 0.002 1 
        6  3  3 ASP HA   H 4.854 0.001 1 
        7  3  3 ASP HB2  H 2.979 0.000 2 
        8  3  3 ASP HB3  H 2.979 0.000 2 
        9  4  4 GLY H    H 8.316 0.000 1 
       10  4  4 GLY HA2  H 4.054 0.002 2 
       11  4  4 GLY HA3  H 4.054 0.002 2 
       12  5  5 SER H    H 8.120 0.006 1 
       13  5  5 SER HA   H 4.539 0.000 1 
       14  5  5 SER HB2  H 3.989 0.001 2 
       15  5  5 SER HB3  H 3.922 0.003 2 
       16  6  6 PHE H    H 8.363 0.001 1 
       17  6  6 PHE HA   H 4.594 0.003 1 
       18  6  6 PHE HB2  H 3.201 0.001 2 
       19  6  6 PHE HB3  H 3.201 0.001 2 
       20  6  6 PHE HD1  H 7.358 0.000 3 
       21  6  6 PHE HD2  H 7.358 0.000 3 
       22  6  6 PHE HE1  H 7.283 0.002 3 
       23  6  6 PHE HE2  H 7.283 0.002 3 
       24  7  7 SER H    H 8.146 0.000 1 
       25  7  7 SER HA   H 4.231 0.002 1 
       26  7  7 SER HB2  H 3.978 0.004 2 
       27  7  7 SER HB3  H 3.914 0.002 2 
       28  8  8 ASP H    H 8.208 0.001 1 
       29  8  8 ASP HA   H 4.631 0.000 1 
       30  8  8 ASP HB2  H 2.517 0.005 2 
       31  8  8 ASP HB3  H 2.517 0.005 2 
       32  9  9 GLU H    H 8.212 0.001 1 
       33  9  9 GLU HA   H 4.191 0.003 1 
       34  9  9 GLU HB2  H 2.138 0.001 2 
       35  9  9 GLU HB3  H 2.138 0.001 2 
       36  9  9 GLU HG2  H 2.184 0.000 2 
       37  9  9 GLU HG3  H 2.184 0.000 2 
       38 10 10 MET H    H 8.246 0.001 1 
       39 10 10 MET HA   H 4.306 0.001 1 
       40 10 10 MET HB2  H 2.023 0.005 2 
       41 10 10 MET HB3  H 2.023 0.005 2 
       42 10 10 MET HG2  H 2.486 0.000 2 
       43 10 10 MET HG3  H 2.486 0.000 2 
       44 10 10 MET HE   H 2.404 0.000  . 
       45 11 11 ASN H    H 8.184 0.005 1 
       46 11 11 ASN HA   H 4.450 0.003 1 
       47 11 11 ASN HB2  H 2.884 0.002 2 
       48 11 11 ASN HB3  H 2.884 0.002 2 
       49 11 11 ASN HD21 H 7.510 0.002 2 
       50 11 11 ASN HD22 H 6.712 0.000 2 
       51 12 12 THR H    H 7.841 0.001 1 
       52 12 12 THR HA   H 4.433 0.004 1 
       53 12 12 THR HB   H 4.044 0.002 1 
       54 12 12 THR HG2  H 1.293 0.002  . 
       55 13 13 ILE H    H 8.036 0.002 1 
       56 13 13 ILE HA   H 4.303 0.000 1 
       57 13 13 ILE HB   H 2.056 0.006 1 
       58 13 13 ILE HG12 H 1.172 0.003  . 
       59 13 13 ILE HG13 H 1.172 0.003  . 
       60 13 13 ILE HG2  H 0.927 0.005  . 
       61 13 13 ILE HD1  H 0.953 0.000  . 
       62 14 14 LEU H    H 8.375 0.004 1 
       63 14 14 LEU HA   H 3.770 0.003 1 
       64 14 14 LEU HB2  H 1.893 0.002 2 
       65 14 14 LEU HB3  H 1.893 0.002 2 
       66 14 14 LEU HG   H 1.601 0.005 1 
       67 15 15 ASP H    H 8.361 0.002 1 
       68 15 15 ASP HA   H 4.521 0.006 1 
       69 15 15 ASP HB2  H 3.122 0.000 2 
       70 15 15 ASP HB3  H 2.914 0.001 2 
       71 16 16 ASN H    H 8.003 0.003 1 
       72 16 16 ASN HA   H 4.549 0.000 1 
       73 16 16 ASN HB2  H 3.073 0.001 2 
       74 16 16 ASN HB3  H 2.777 0.004 2 
       75 16 16 ASN HD21 H 7.488 0.001 2 
       76 16 16 ASN HD22 H 6.819 0.002 2 
       77 17 17 LEU H    H 8.483 0.003 1 
       78 17 17 LEU HA   H 4.566 0.001 1 
       79 17 17 LEU HB2  H 2.047 0.006 2 
       80 17 17 LEU HB3  H 1.926 0.001 2 
       81 17 17 LEU HG   H 1.682 0.002 1 
       82 17 17 LEU HD1  H 0.947 0.003  . 
       83 17 17 LEU HD2  H 0.917 0.000  . 
       84 18 18 ALA H    H 8.476 0.002 1 
       85 18 18 ALA HA   H 4.153 0.012 1 
       86 18 18 ALA HB   H 1.567 0.001  . 
       87 19 19 ALA H    H 7.960 0.001 1 
       88 19 19 ALA HA   H 4.266 0.001 1 
       89 19 19 ALA HB   H 1.625 0.010  . 
       90 20 20 ARG H    H 8.032 0.001 1 
       91 20 20 ARG HA   H 4.081 0.001 1 
       92 20 20 ARG HB2  H 1.923 0.000 2 
       93 20 20 ARG HB3  H 1.923 0.000 2 
       94 20 20 ARG HG2  H 1.769 0.010 2 
       95 20 20 ARG HG3  H 1.769 0.010 2 
       96 20 20 ARG HD2  H 3.770 0.000 2 
       97 20 20 ARG HD3  H 3.241 0.002 2 
       98 21 21 ASP H    H 8.454 0.004 1 
       99 21 21 ASP HA   H 4.572 0.005 1 
      100 21 21 ASP HB2  H 3.171 0.006 2 
      101 21 21 ASP HB3  H 2.955 0.003 2 
      102 22 22 PHE H    H 8.372 0.001 1 
      103 22 22 PHE HA   H 4.267 0.001 1 
      104 22 22 PHE HB2  H 3.355 0.002 2 
      105 22 22 PHE HB3  H 3.355 0.002 2 
      106 22 22 PHE HD1  H 7.347 0.004 3 
      107 22 22 PHE HD2  H 7.347 0.004 3 
      108 22 22 PHE HE1  H 7.264 0.003 3 
      109 22 22 PHE HE2  H 7.264 0.003 3 
      110 23 23 ILE H    H 8.606 0.002 1 
      111 23 23 ILE HA   H 3.716 0.002 1 
      112 23 23 ILE HB   H 2.044 0.002 1 
      113 23 23 ILE HG12 H 1.901 0.003 2 
      114 23 23 ILE HG13 H 1.426 0.004 2 
      115 23 23 ILE HG2  H 0.951 0.000  . 
      116 23 23 ILE HD1  H 1.008 0.002  . 
      117 24 24 ASN H    H 8.196 0.002 1 
      118 24 24 ASN HA   H 4.509 0.006 1 
      119 24 24 ASN HB2  H 3.005 0.006 2 
      120 24 24 ASN HB3  H 2.875 0.000 2 
      121 24 24 ASN HD21 H 7.565 0.001 2 
      122 24 24 ASN HD22 H 6.619 0.001 2 
      123 25 25 TRP H    H 8.096 0.001 1 
      124 25 25 TRP HA   H 4.449 0.000 1 
      125 25 25 TRP HB2  H 3.657 0.002 2 
      126 25 25 TRP HB3  H 3.340 0.002 2 
      127 25 25 TRP HD1  H 7.181 0.002 1 
      128 25 25 TRP HE1  H 9.667 0.000 1 
      129 25 25 TRP HE3  H 7.378 0.022 1 
      130 25 25 TRP HZ2  H 7.386 0.029 1 
      131 25 25 TRP HZ3  H 7.044 0.019 1 
      132 26 26 LEU H    H 8.651 0.016 1 
      133 26 26 LEU HA   H 3.457 0.002 1 
      134 26 26 LEU HB2  H 1.677 0.002 2 
      135 26 26 LEU HB3  H 1.573 0.003 2 
      136 26 26 LEU HG   H 1.477 0.002 1 
      137 26 26 LEU HD1  H 0.834 0.002  . 
      138 26 26 LEU HD2  H 0.810 0.003  . 
      139 27 27 ILE H    H 8.431 0.002 1 
      140 27 27 ILE HA   H 3.627 0.001 1 
      141 27 27 ILE HB   H 1.968 0.002 1 
      142 27 27 ILE HG12 H 1.810 0.002 2 
      143 27 27 ILE HG13 H 1.160 0.001 2 
      144 27 27 ILE HG2  H 0.861 0.004  . 
      145 27 27 ILE HD1  H 0.915 0.001  . 
      146 28 28 GLN H    H 8.063 0.001 1 
      147 28 28 GLN HA   H 4.008 0.003 1 
      148 28 28 GLN HB2  H 2.143 0.004 2 
      149 28 28 GLN HB3  H 2.143 0.004 2 
      150 28 28 GLN HG2  H 2.500 0.001 2 
      151 28 28 GLN HG3  H 2.384 0.000 2 
      152 29 29 THR H    H 7.956 0.001 1 
      153 29 29 THR HA   H 3.931 0.001 1 
      154 29 29 THR HB   H 3.857 0.001 1 
      155 30 30 LYS H    H 7.873 0.002 1 
      156 30 30 LYS HA   H 4.257 0.000 1 
      157 30 30 LYS HB2  H 1.957 0.000 2 
      158 30 30 LYS HB3  H 1.957 0.000 2 
      159 30 30 LYS HG2  H 1.446 0.003 2 
      160 30 30 LYS HG3  H 1.446 0.003 2 
      161 30 30 LYS HD2  H 1.917 0.000 2 
      162 30 30 LYS HD3  H 1.917 0.000 2 
      163 30 30 LYS HE2  H 3.454 0.000 2 
      164 30 30 LYS HE3  H 3.454 0.000 2 
      165 31 31 ILE H    H 7.889 0.003 1 
      166 31 31 ILE HA   H 4.140 0.002 1 
      167 31 31 ILE HB   H 2.016 0.002 1 
      168 31 31 ILE HG12 H 1.557 0.005 2 
      169 31 31 ILE HG13 H 1.281 0.002 2 
      170 31 31 ILE HG2  H 0.842 0.003  . 
      171 31 31 ILE HD1  H 0.940 0.001  . 
      172 32 32 THR H    H 7.760 0.002 1 
      173 32 32 THR HA   H 4.355 0.008 1 
      174 32 32 THR HB   H 4.317 0.003 1 
      175 32 32 THR HG2  H 1.265 0.001  . 
      176 33 33 ASP H    H 7.967 0.005 1 
      177 33 33 ASP HA   H 4.808 0.000 1 
      178 33 33 ASP HB2  H 2.979 0.001 2 
      179 33 33 ASP HB3  H 2.979 0.001 2 

   stop_

save_