data_5214

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

save_entry_information
   _Saveframe_category      entry_information

   _Entry_title            
;
Y2 selective analogue-I of neuropeptide Y
;
   _BMRB_accession_number   5214
   _BMRB_flat_file_name     bmr5214.str
   _Entry_type              original
   _Submission_date         2001-11-21
   _Accession_date          2001-11-26
   _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 Yao         Shenggen . . 
      2 Smith-white Margaret A . 
      3 Potter      Erica    K . 
      4 Norton      Raymond  S . 

   stop_

   loop_
      _Saveframe_category_type
      _Saveframe_category_type_count

      assigned_chemical_shifts 3 

   stop_

   loop_
      _Data_type
      _Data_type_count

      "1H chemical shifts" 301 

   stop_

   loop_
      _Revision_date
      _Revision_keyword
      _Revision_author
      _Revision_detail

      2008-07-17 update BMRB 'Updating non-standard residue' 

   stop_

   loop_
      _Related_BMRB_accession_number
      _Relationship

      4398 'neuropeptide Y'                              
      5215 'Y2 selective analogue-II of neuropeptide Y'  
      5216 'Y2 selective analogue-III of neuropeptide Y' 

   stop_

save_


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

save_entry_citation
   _Saveframe_category           entry_citation

   _Citation_full                .
   _Citation_title              
;
Stabilization of the helical structural of Y2-selective analogues of 
neuropeptide Y by lactam bridges 
;
   _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 Yao         Shenggen . . 
      2 Smith-white Margaret A . 
      3 Potter      Erica    K . 
      4 Norton      Raymond  S . 

   stop_

   _Journal_abbreviation         .
   _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                      .

   loop_
      _Keyword

      'neuropeptide Y' 
      'Y2 agonist'     
      'lactam bridge'  
       helix           
       NMR             

   stop_

save_


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

save_system_NPY
   _Saveframe_category         molecular_system

   _Mol_system_name           'Y2 selective analogue I of neuropeptide Y'
   _Abbreviation_common        NPY
   _Enzyme_commission_number   .

   loop_
      _Mol_system_component_name
      _Mol_label

      'analogue I of neuropeptide Y' $NPY 

   stop_

   _System_molecular_weight    .
   _System_physical_state      native
   _System_oligomer_state      monomer
   _System_paramagnetic        no
   _System_thiol_state        'not present'
   _Database_query_date        .
   _Details                    .

save_


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

save_NPY
   _Saveframe_category                          monomeric_polymer

   _Mol_type                                    polymer
   _Mol_polymer_class                           protein
   _Name_common                                'neuropeptide Y'
   _Name_variant                               'analog-I, L24A, I28K, I31L, T32E'
   _Abbreviation_common                         NPY
   _Molecular_mass                              .
   _Mol_thiol_state                            'not present'
   _Details                                     .

   	##############################
   	#  Polymer residue sequence  #
   	##############################
   
      _Residue_count                               15
   _Mol_residue_sequence                        XARHYKNLLERQRYX

   loop_
      _Residue_seq_code
      _Residue_author_seq_code
      _Residue_label

       1 24 ACE   2 24 ALA   3 25 ARG   4 26 HIS   5 27 TYR 
       6 28 LYS   7 29 ASN   8 30 LEU   9 31 LEU  10 32 GLU 
      11 33 ARG  12 34 GLN  13 35 ARG  14 36 TYR  15 36 NH2 

   stop_

   _Sequence_homology_query_date                2005-11-24
   _Sequence_homology_query_revised_last_date   2002-02-09

save_


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

save_chem_comp_ACE
   _Saveframe_category            polymer_residue

   _Mol_type                      NON-POLYMER
   _Name_common                  'ACETYL GROUP'
   _BMRB_code                     ACE
   _PDB_code                      ACE
   _Standard_residue_derivative   .
   _Molecular_mass                44.053
   _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 . ? 
      CH3 CH3 C . 0 . ? 
      H   H   H . 0 . ? 
      H1  H1  H . 0 . ? 
      H2  H2  H . 0 . ? 
      H3  H3  H . 0 . ? 
      O   O   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

      DOUB C   O   ? ? 
      SING C   CH3 ? ? 
      SING C   H   ? ? 
      SING CH3 H1  ? ? 
      SING CH3 H2  ? ? 
      SING CH3 H3  ? ? 

   stop_

save_


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 Thu Jul 21 10:41:13 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_


    ########################################
    #  Molecular bond linkage definitions  #
    ########################################

save_crosslink_bonds
   _Saveframe_category   crosslink_bonds


   loop_
      _Bond_order
      _Bond_type
      _Atom_one_mol_system_component_name
      _Atom_one_residue_seq_code
      _Atom_one_residue_label
      _Atom_one_atom_name
      _Atom_two_mol_system_component_name
      _Atom_two_residue_seq_code
      _Atom_two_residue_label
      _Atom_two_atom_name

      single lactam 'analogue I of neuropeptide Y' 6 LYS NZ 'analogue I of neuropeptide Y' 10 GLU CD 

   stop_

save_


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

save_natural_source
   _Saveframe_category   natural_source


   loop_
      _Mol_label
      _Organism_name_common
      _NCBI_taxonomy_ID
      _Superkingdom
      _Kingdom
      _Genus
      _Species

      $NPY 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

      $NPY '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

      $NPY  3.0 mM . 
       TFE 40   %  . 
       H2O 60   %  . 

   stop_

save_


save_sample_2
   _Saveframe_category   sample

   _Sample_type          solution
   _Details              .

   loop_
      _Mol_label
      _Concentration_value
      _Concentration_value_units
      _Isotopic_labeling

      $NPY  3.0 mM . 
       TFE 30   %  . 
       H2O 70   %  . 

   stop_

save_


save_sample_3
   _Saveframe_category   sample

   _Sample_type          solution
   _Details              .

   loop_
      _Mol_label
      _Concentration_value
      _Concentration_value_units
      _Isotopic_labeling

      $NPY   3.0 mM . 
       H2O 100   %  . 

   stop_

save_


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

save_xwinnmr
   _Saveframe_category   software

   _Name                 xwinnmr
   _Version              2.6

   loop_
      _Task

      process 

   stop_

   _Details             'Bruker AG, Karlsruhe, Germany'

save_


save_XEASY
   _Saveframe_category   software

   _Name                 XEASY
   _Version              1.3

   loop_
      _Task

      analysis 

   stop_

   _Details             'C. Bartels et. al., J. Biomol. NMR 1995, 6, 1-10'

save_


#########################
#  Experimental detail  #
#########################

    ##################################
    #  NMR Spectrometer definitions  #
    ##################################

save_NMR_spectrometer
   _Saveframe_category   NMR_spectrometer

   _Manufacturer         Bruker
   _Model                DRX
   _Field_strength       600
   _Details              .

save_


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

save_DQFCOSY_1
   _Saveframe_category   NMR_applied_experiment

   _Experiment_name      DQFCOSY
   _Sample_label         .

save_


save_NOESY_2
   _Saveframe_category   NMR_applied_experiment

   _Experiment_name      NOESY
   _Sample_label         .

save_


save_TOCSY_3
   _Saveframe_category   NMR_applied_experiment

   _Experiment_name      TOCSY
   _Sample_label         .

save_


save_NMR_applied_experiment
   _Saveframe_category                     NMR_applied_experiment

   _Experiment_name                        .
   _BMRB_pulse_sequence_accession_number   .
   _Details                               
;
Standard Bruker pulse sequences were used. 
Water suppression was achieved using water-gate segment.
;

save_


save_NMR_spec_expt__0_1
   _Saveframe_category                     NMR_applied_experiment

   _Experiment_name                        DQFCOSY
   _BMRB_pulse_sequence_accession_number   .
   _Details                               
;
Standard Bruker pulse sequences were used. 
Water suppression was achieved using water-gate segment.
;

save_


save_NMR_spec_expt__0_2
   _Saveframe_category                     NMR_applied_experiment

   _Experiment_name                        NOESY
   _BMRB_pulse_sequence_accession_number   .
   _Details                               
;
Standard Bruker pulse sequences were used. 
Water suppression was achieved using water-gate segment.
;

save_


save_NMR_spec_expt__0_3
   _Saveframe_category                     NMR_applied_experiment

   _Experiment_name                        TOCSY
   _BMRB_pulse_sequence_accession_number   .
   _Details                               
;
Standard Bruker pulse sequences were used. 
Water suppression was achieved using water-gate segment.
;

save_


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

save_condition_1
   _Saveframe_category   sample_conditions

   _Details              .

   loop_
      _Variable_type
      _Variable_value
      _Variable_value_error
      _Variable_value_units

      pH            5.0 0.2 n/a 
      temperature 298   1   K   

   stop_

save_


save_condition_2
   _Saveframe_category   sample_conditions

   _Details              .

   loop_
      _Variable_type
      _Variable_value
      _Variable_value_error
      _Variable_value_units

      pH            5.0 0.2 n/a 
      temperature 308   1   K   

   stop_

save_


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

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

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

save_chemical_shift_reference
   _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 0.0 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_analog-I_cs_set_1
   _Saveframe_category               assigned_chemical_shifts

   _Details                          .

   loop_
      _Sample_label

      $sample_1 

   stop_

   _Sample_conditions_label         $condition_1
   _Chem_shift_reference_set_label  $chemical_shift_reference
   _Mol_system_component_name       'analogue I of neuropeptide Y'
   _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 ACE H1   H 2.06 0.01 1 
        2 .  1 ACE H2   H 2.06 0.01 1 
        3 .  1 ACE H3   H 2.06 0.01 1 
        4 .  2 ALA H    H 8.15 0.01 1 
        5 .  2 ALA HA   H 4.21 0.01 1 
        6 .  2 ALA HB   H 1.37 0.01 1 
        7 .  3 ARG H    H 8.19 0.01 1 
        8 .  3 ARG HA   H 4.14 0.01 1 
        9 .  3 ARG HB2  H 1.70 0.01 1 
       10 .  3 ARG HB3  H 1.70 0.01 1 
       11 .  3 ARG HG2  H 1.56 0.01 1 
       12 .  3 ARG HG3  H 1.56 0.01 1 
       13 .  3 ARG HD2  H 3.15 0.01 1 
       14 .  3 ARG HD3  H 3.15 0.01 1 
       15 .  3 ARG HE   H 7.15 0.01 1 
       16 .  4 HIS H    H 8.10 0.01 1 
       17 .  4 HIS HA   H 4.55 0.01 1 
       18 .  4 HIS HB2  H 3.14 0.01 1 
       19 .  4 HIS HB3  H 3.14 0.01 1 
       20 .  4 HIS HD2  H 7.03 0.01 1 
       21 .  4 HIS HE1  H 8.42 0.01 1 
       22 .  5 TYR H    H 7.95 0.01 1 
       23 .  5 TYR HA   H 4.49 0.01 1 
       24 .  5 TYR HB2  H 3.12 0.01 2 
       25 .  5 TYR HB3  H 2.91 0.01 2 
       26 .  5 TYR HD1  H 7.10 0.01 1 
       27 .  5 TYR HD2  H 7.10 0.01 1 
       28 .  5 TYR HE1  H 6.79 0.01 1 
       29 .  5 TYR HE2  H 6.79 0.01 1 
       30 .  6 LYS H    H 8.26 0.01 1 
       31 .  6 LYS HA   H 4.04 0.01 1 
       32 .  6 LYS HB2  H 1.99 0.01 2 
       33 .  6 LYS HB3  H 1.71 0.01 2 
       34 .  6 LYS HG2  H 1.44 0.01 2 
       35 .  6 LYS HG3  H 1.34 0.01 2 
       36 .  6 LYS HD2  H 1.55 0.01 2 
       37 .  6 LYS HD3  H 1.48 0.01 2 
       38 .  6 LYS HE2  H 3.40 0.01 2 
       39 .  6 LYS HE3  H 2.98 0.01 2 
       40 .  6 LYS HZ   H 7.49 0.01 1 
       41 .  7 ASN H    H 7.92 0.01 1 
       42 .  7 ASN HA   H 4.48 0.01 1 
       43 .  7 ASN HB2  H 2.97 0.01 1 
       44 .  7 ASN HB3  H 2.97 0.01 1 
       45 .  7 ASN HD21 H 7.61 0.01 2 
       46 .  7 ASN HD22 H 6.70 0.01 2 
       47 .  8 LEU H    H 8.04 0.01 1 
       48 .  8 LEU HA   H 4.07 0.01 1 
       49 .  8 LEU HB2  H 1.75 0.01 1 
       50 .  8 LEU HB3  H 1.75 0.01 1 
       51 .  8 LEU HG   H 1.65 0.01 1 
       52 .  8 LEU HD1  H 0.91 0.01 2 
       53 .  8 LEU HD2  H 0.88 0.01 2 
       54 .  9 LEU H    H 7.97 0.01 1 
       55 .  9 LEU HA   H 4.12 0.01 1 
       56 .  9 LEU HB2  H 1.75 0.01 1 
       57 .  9 LEU HB3  H 1.75 0.01 1 
       58 .  9 LEU HG   H 1.59 0.01 1 
       59 .  9 LEU HD1  H 0.87 0.01 2 
       60 .  9 LEU HD2  H 0.55 0.01 2 
       61 . 10 GLU H    H 7.95 0.01 1 
       62 . 10 GLU HA   H 4.07 0.01 1 
       63 . 10 GLU HB2  H 2.21 0.01 1 
       64 . 10 GLU HB3  H 2.21 0.01 1 
       65 . 10 GLU HG2  H 2.48 0.01 1 
       66 . 10 GLU HG3  H 2.48 0.01 1 
       67 . 11 ARG H    H 7.84 0.01 1 
       68 . 11 ARG HA   H 3.85 0.01 1 
       69 . 11 ARG HB2  H 1.93 0.01 2 
       70 . 11 ARG HB3  H 1.76 0.01 2 
       71 . 11 ARG HG2  H 1.61 0.01 1 
       72 . 11 ARG HG3  H 1.61 0.01 1 
       73 . 11 ARG HD2  H 3.12 0.01 1 
       74 . 11 ARG HD3  H 3.12 0.01 1 
       75 . 11 ARG HE   H 7.23 0.01 1 
       76 . 12 GLN H    H 8.08 0.01 1 
       77 . 12 GLN HA   H 4.12 0.01 1 
       78 . 12 GLN HB2  H 2.12 0.01 1 
       79 . 12 GLN HB3  H 2.12 0.01 1 
       80 . 12 GLN HG2  H 2.42 0.01 2 
       81 . 12 GLN HG3  H 2.37 0.01 2 
       82 . 12 GLN HE21 H 7.48 0.01 2 
       83 . 12 GLN HE22 H 6.71 0.01 2 
       84 . 13 ARG H    H 7.96 0.01 1 
       85 . 13 ARG HA   H 4.12 0.01 1 
       86 . 13 ARG HB2  H 1.69 0.01 2 
       87 . 13 ARG HB3  H 1.60 0.01 2 
       88 . 13 ARG HG2  H 1.38 0.01 1 
       89 . 13 ARG HG3  H 1.38 0.01 1 
       90 . 13 ARG HD2  H 3.04 0.01 1 
       91 . 13 ARG HD3  H 3.04 0.01 1 
       92 . 13 ARG HE   H 7.08 0.01 1 
       93 . 14 TYR H    H 7.91 0.01 1 
       94 . 14 TYR HA   H 4.61 0.01 1 
       95 . 14 TYR HB2  H 3.22 0.01 2 
       96 . 14 TYR HB3  H 2.90 0.01 2 
       97 . 14 TYR HD1  H 7.20 0.01 1 
       98 . 14 TYR HD2  H 7.20 0.01 1 
       99 . 14 TYR HE1  H 6.82 0.01 1 
      100 . 14 TYR HE2  H 6.82 0.01 1 

   stop_

save_


save_analog-I_cs_set_2
   _Saveframe_category               assigned_chemical_shifts

   _Details                          .

   loop_
      _Sample_label

      $sample_1 

   stop_

   _Sample_conditions_label         $condition_2
   _Chem_shift_reference_set_label  $chemical_shift_reference
   _Mol_system_component_name       'analogue I of neuropeptide Y'
   _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 ACE H1   H 2.06 0.01 1 
        2 .  1 ACE H2   H 2.06 0.01 1 
        3 .  1 ACE H3   H 2.06 0.01 1 
        4 .  2 ALA H    H 8.12 0.01 1 
        5 .  2 ALA HA   H 4.22 0.01 1 
        6 .  2 ALA HB   H 1.38 0.01 1 
        7 .  3 ARG H    H 8.18 0.01 1 
        8 .  3 ARG HA   H 4.16 0.01 1 
        9 .  3 ARG HB2  H 1.71 0.01 1 
       10 .  3 ARG HB3  H 1.71 0.01 1 
       11 .  3 ARG HG2  H 1.57 0.01 1 
       12 .  3 ARG HG3  H 1.57 0.01 1 
       13 .  3 ARG HD2  H 3.16 0.01 1 
       14 .  3 ARG HD3  H 3.16 0.01 1 
       15 .  3 ARG HE   H 7.15 0.01 1 
       16 .  4 HIS H    H 8.02 0.01 1 
       17 .  4 HIS HA   H 4.55 0.01 1 
       18 .  4 HIS HB2  H 3.10 0.01 1 
       19 .  4 HIS HB3  H 3.10 0.01 1 
       20 .  4 HIS HD1  H 6.96 0.01 1 
       21 .  4 HIS HD2  H 8.18 0.01 1 
       22 .  4 HIS HE1  H 8.18 0.01 1 
       23 .  5 TYR H    H 7.87 0.01 1 
       24 .  5 TYR HA   H 4.46 0.01 1 
       25 .  5 TYR HB2  H 2.94 0.01 2 
       26 .  5 TYR HB3  H 3.10 0.01 2 
       27 .  5 TYR HD1  H 7.09 0.01 1 
       28 .  5 TYR HD2  H 7.09 0.01 1 
       29 .  5 TYR HE1  H 6.81 0.01 1 
       30 .  5 TYR HE2  H 6.81 0.01 1 
       31 .  6 LYS H    H 8.18 0.01 1 
       32 .  6 LYS HA   H 4.02 0.01 1 
       33 .  6 LYS HB2  H 1.73 0.01 2 
       34 .  6 LYS HB3  H 1.97 0.01 2 
       35 .  6 LYS HG2  H 1.39 0.01 2 
       36 .  6 LYS HG3  H 1.46 0.01 2 
       37 .  6 LYS HD2  H 1.54 0.01 1 
       38 .  6 LYS HD3  H 1.54 0.01 1 
       39 .  6 LYS HE2  H 3.00 0.01 2 
       40 .  6 LYS HE3  H 3.36 0.01 2 
       41 .  6 LYS HZ   H 7.45 0.01 1 
       42 .  7 ASN H    H 7.95 0.01 1 
       43 .  7 ASN HA   H 4.48 0.01 1 
       44 .  7 ASN HB2  H 2.94 0.01 1 
       45 .  7 ASN HB3  H 2.94 0.01 1 
       46 .  7 ASN HD21 H 6.71 0.01 2 
       47 .  7 ASN HD22 H 7.60 0.01 2 
       48 .  8 LEU H    H 8.00 0.01 1 
       49 .  8 LEU HA   H 4.08 0.01 1 
       50 .  8 LEU HB2  H 1.76 0.01 1 
       51 .  8 LEU HB3  H 1.76 0.01 1 
       52 .  8 LEU HG   H 1.66 0.01 1 
       53 .  8 LEU HD1  H 0.88 0.01 2 
       54 .  8 LEU HD2  H 0.90 0.01 2 
       55 .  9 LEU H    H 7.99 0.01 1 
       56 .  9 LEU HA   H 4.13 0.01 1 
       57 .  9 LEU HB2  H 1.76 0.01 1 
       58 .  9 LEU HB3  H 1.76 0.01 1 
       59 .  9 LEU HG   H 1.60 0.01 1 
       60 .  9 LEU HD1  H 0.84 0.01 2 
       61 .  9 LEU HD2  H 0.86 0.01 2 
       62 . 10 GLU H    H 7.89 0.01 1 
       63 . 10 GLU HA   H 4.10 0.01 1 
       64 . 10 GLU HB2  H 2.21 0.01 1 
       65 . 10 GLU HB3  H 2.21 0.01 1 
       66 . 10 GLU HG2  H 2.44 0.01 2 
       67 . 10 GLU HG3  H 2.50 0.01 2 
       68 . 11 ARG H    H 7.86 0.01 1 
       69 . 11 ARG HA   H 3.96 0.01 1 
       70 . 11 ARG HB2  H 1.79 0.01 2 
       71 . 11 ARG HB3  H 1.95 0.01 2 
       72 . 11 ARG HG2  H 1.64 0.01 1 
       73 . 11 ARG HG3  H 1.64 0.01 1 
       74 . 11 ARG HD2  H 3.15 0.01 1 
       75 . 11 ARG HD3  H 3.15 0.01 1 
       76 . 11 ARG HE   H 7.21 0.01 1 
       77 . 12 GLN H    H 8.06 0.01 1 
       78 . 12 GLN HA   H 4.14 0.01 1 
       79 . 12 GLN HB2  H 2.12 0.01 1 
       80 . 12 GLN HB3  H 2.12 0.01 1 
       81 . 12 GLN HG2  H 2.38 0.01 2 
       82 . 12 GLN HG3  H 2.44 0.01 2 
       83 . 12 GLN HE21 H 6.61 0.01 2 
       84 . 12 GLN HE22 H 7.19 0.01 2 
       85 . 13 ARG H    H 7.94 0.01 1 
       86 . 13 ARG HA   H 4.15 0.01 1 
       87 . 13 ARG HB2  H 1.64 0.01 2 
       88 . 13 ARG HB3  H 1.69 0.01 2 
       89 . 13 ARG HG2  H 1.40 0.01 2 
       90 . 13 ARG HG3  H 1.43 0.01 2 
       91 . 13 ARG HD2  H 3.07 0.01 1 
       92 . 13 ARG HD3  H 3.07 0.01 1 
       93 . 13 ARG HE   H 7.08 0.01 1 
       94 . 14 TYR H    H 7.89 0.01 1 
       95 . 14 TYR HA   H 4.59 0.01 1 
       96 . 14 TYR HB2  H 2.92 0.01 2 
       97 . 14 TYR HB3  H 3.22 0.01 2 
       98 . 14 TYR HD1  H 7.19 0.01 1 
       99 . 14 TYR HD2  H 7.19 0.01 1 
      100 . 14 TYR HE1  H 6.83 0.01 1 
      101 . 14 TYR HE2  H 6.83 0.01 1 

   stop_

save_


save_analog-I_cs_set_3
   _Saveframe_category               assigned_chemical_shifts

   _Details                          .

   loop_
      _Sample_label

      $sample_2 

   stop_

   _Sample_conditions_label         $condition_1
   _Chem_shift_reference_set_label  $chemical_shift_reference
   _Mol_system_component_name       'analogue I of neuropeptide Y'
   _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 ACE H1   H 1.96 0.01 1 
        2 .  1 ACE H2   H 1.96 0.01 1 
        3 .  1 ACE H3   H 1.96 0.01 1 
        4 .  2 ALA H    H 8.21 0.01 1 
        5 .  2 ALA HA   H 4.16 0.01 1 
        6 .  2 ALA HB   H 1.27 0.01 1 
        7 .  3 ARG H    H 8.25 0.01 1 
        8 .  3 ARG HA   H 4.16 0.01 1 
        9 .  3 ARG HB2  H 1.59 0.01 2 
       10 .  3 ARG HB3  H 1.49 0.01 2 
       11 .  3 ARG HG2  H 1.42 0.01 1 
       12 .  3 ARG HG3  H 1.42 0.01 1 
       13 .  3 ARG HD2  H 3.08 0.01 1 
       14 .  3 ARG HD3  H 3.08 0.01 1 
       15 .  3 ARG HE   H 7.05 0.01 1 
       16 .  4 HIS H    H 8.40 0.01 1 
       17 .  4 HIS HA   H 4.61 0.01 1 
       18 .  4 HIS HB2  H 3.11 0.01 2 
       19 .  4 HIS HB3  H 3.03 0.01 2 
       20 .  4 HIS HD2  H 7.13 0.01 1 
       21 .  4 HIS HE1  H 8.47 0.01 1 
       22 .  5 TYR H    H 8.27 0.01 1 
       23 .  5 TYR HA   H 4.55 0.01 1 
       24 .  5 TYR HB2  H 2.98 0.01 2 
       25 .  5 TYR HB3  H 2.83 0.01 2 
       26 .  5 TYR HD1  H 7.05 0.01 1 
       27 .  5 TYR HD2  H 7.05 0.01 1 
       28 .  5 TYR HE1  H 6.74 0.01 1 
       29 .  5 TYR HE2  H 6.74 0.01 1 
       30 .  6 LYS H    H 8.20 0.01 1 
       31 .  6 LYS HA   H 4.13 0.01 1 
       32 .  6 LYS HB2  H 1.73 0.01 2 
       33 .  6 LYS HB3  H 1.64 0.01 2 
       34 .  6 LYS HG2  H 1.27 0.01 1 
       35 .  6 LYS HG3  H 1.27 0.01 1 
       36 .  6 LYS HD2  H 1.52 0.01 2 
       37 .  6 LYS HD3  H 1.42 0.01 2 
       38 .  6 LYS HE2  H 3.20 0.01 1 
       39 .  6 LYS HE3  H 3.20 0.01 1 
       40 .  6 LYS HZ   H 7.86 0.01 1 
       41 .  7 ASN H    H 8.18 0.01 1 
       42 .  7 ASN HA   H 4.48 0.01 1 
       43 .  7 ASN HB2  H 2.89 0.01 1 
       44 .  7 ASN HB3  H 2.89 0.01 1 
       45 .  7 ASN HD21 H 7.65 0.01 2 
       46 .  7 ASN HD22 H 6.89 0.01 2 
       47 .  8 LEU H    H 8.26 0.01 1 
       48 .  8 LEU HA   H 4.16 0.01 1 
       49 .  8 LEU HB2  H 1.65 0.01 1 
       50 .  8 LEU HB3  H 1.65 0.01 1 
       51 .  8 LEU HG   H 1.59 0.01 1 
       52 .  8 LEU HD1  H 0.90 0.01 2 
       53 .  8 LEU HD2  H 0.84 0.01 2 
       54 .  9 LEU H    H 8.09 0.01 1 
       55 .  9 LEU HA   H 4.24 0.01 1 
       56 .  9 LEU HB2  H 1.62 0.01 1 
       57 .  9 LEU HB3  H 1.62 0.01 1 
       58 .  9 LEU HG   H 1.57 0.01 1 
       59 .  9 LEU HD1  H 0.88 0.01 2 
       60 .  9 LEU HD2  H 0.81 0.01 2 
       61 . 10 GLU H    H 7.91 0.01 1 
       62 . 10 GLU HA   H 4.13 0.01 1 
       63 . 10 GLU HB2  H 2.14 0.01 2 
       64 . 10 GLU HB3  H 2.03 0.01 2 
       65 . 10 GLU HG2  H 2.31 0.01 1 
       66 . 10 GLU HG3  H 2.31 0.01 1 
       67 . 11 ARG H    H 8.07 0.01 1 
       68 . 11 ARG HA   H 3.96 0.01 1 
       69 . 11 ARG HB2  H 1.81 0.01 2 
       70 . 11 ARG HB3  H 1.65 0.01 2 
       71 . 11 ARG HG2  H 1.51 0.01 1 
       72 . 11 ARG HG3  H 1.51 0.01 1 
       73 . 11 ARG HD2  H 3.11 0.01 1 
       74 . 11 ARG HD3  H 3.11 0.01 1 
       75 . 11 ARG HE   H 7.16 0.01 1 
       76 . 12 GLN H    H 8.26 0.01 1 
       77 . 12 GLN HA   H 4.12 0.01 1 
       78 . 12 GLN HB2  H 1.97 0.01 1 
       79 . 12 GLN HB3  H 1.97 0.01 1 
       80 . 12 GLN HG2  H 2.29 0.01 1 
       81 . 12 GLN HG3  H 2.29 0.01 1 
       82 . 12 GLN HE21 H 7.42 0.01 2 
       83 . 12 GLN HE22 H 6.80 0.01 2 
       84 . 13 ARG H    H 8.17 0.01 1 
       85 . 13 ARG HA   H 4.14 0.01 1 
       86 . 13 ARG HB2  H 1.62 0.01 2 
       87 . 13 ARG HB3  H 1.43 0.01 2 
       88 . 13 ARG HG2  H 1.35 0.01 1 
       89 . 13 ARG HG3  H 1.35 0.01 1 
       90 . 13 ARG HD2  H 3.06 0.01 1 
       91 . 13 ARG HD3  H 3.06 0.01 1 
       92 . 13 ARG HE   H 7.08 0.01 1 
       93 . 14 TYR H    H 8.07 0.01 1 
       94 . 14 TYR HA   H 4.54 0.01 1 
       95 . 14 TYR HB2  H 3.11 0.01 2 
       96 . 14 TYR HB3  H 2.86 0.01 2 
       97 . 14 TYR HD1  H 7.13 0.01 1 
       98 . 14 TYR HD2  H 7.13 0.01 1 
       99 . 14 TYR HE1  H 6.79 0.01 1 
      100 . 14 TYR HE2  H 6.79 0.01 1 

   stop_

save_