data_6068 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of porcine peptide YY (pPYY) in solution and bound to DPC micelles ; _BMRB_accession_number 6068 _BMRB_flat_file_name bmr6068.str _Entry_type original _Submission_date 2004-01-08 _Accession_date 2004-01-08 _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 Zerbe O. . . 2 Lerch M. . . 3 Mayrhofer M. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 coupling_constants 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 439 "15N chemical shifts" 31 "coupling constants" 62 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-17 update BMRB 'Updating non-standard residue' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural Similarities of micelle-bound peptide YY (PYY) and neuropeptide Y (NPY) are related to their affinity profiles at the Y receptors. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15178255 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lerch M. . . 2 Mayrhofer M. . . 3 Zerbe O. . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 339 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1153 _Page_last 1168 _Year 2004 _Details . loop_ _Keyword alpha-helical 'micelle-bound form' stop_ save_ ################################## # Molecular system description # ################################## save_system_pPYY _Saveframe_category molecular_system _Mol_system_name 'Peptide YY' _Abbreviation_common 'Peptide YY' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Peptide YY' $pPYY 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_pPYY _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Peptide YY' _Abbreviation_common 'Peptide YY' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 37 _Mol_residue_sequence ; YPAKPEAPGEDASPEELSRY YASLRHYLNLVTRQRYX ; loop_ _Residue_seq_code _Residue_label 1 TYR 2 PRO 3 ALA 4 LYS 5 PRO 6 GLU 7 ALA 8 PRO 9 GLY 10 GLU 11 ASP 12 ALA 13 SER 14 PRO 15 GLU 16 GLU 17 LEU 18 SER 19 ARG 20 TYR 21 TYR 22 ALA 23 SER 24 LEU 25 ARG 26 HIS 27 TYR 28 LEU 29 ASN 30 LEU 31 VAL 32 THR 33 ARG 34 GLN 35 ARG 36 TYR 37 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 4842 PYY 97.22 36 100.00 100.00 3.46e-15 PDB 1QBF "Nmr Solution Structure Of Porcine Peptide Yy" 97.22 37 100.00 100.00 4.12e-15 PDB 1RU5 "Solution Structure Of Porcine Peptide Yy (Ppyy)" 97.22 37 100.00 100.00 4.12e-15 PDB 1RUU "Solution Structure Of Porcine Peptide Yy (Ppyy) Bound To Dpc Micelles" 97.22 37 100.00 100.00 4.12e-15 PDB 2OON "Structure Of Ala14-Pyy In Aqueous Solution" 97.22 37 97.14 97.14 3.44e-14 PDB 2OOP "Structure Of Tyr7-Pyy In Solution" 97.22 37 97.14 97.14 3.74e-14 PDB 2RLK "Refined Solution Structure Of Porcine Peptide Yy (Pyy)" 97.22 37 100.00 100.00 4.12e-15 DBJ BAE20675 "unnamed protein product [Mus musculus]" 97.22 98 100.00 100.00 3.75e-15 DBJ BAE46747 "peptide YY [Rattus norvegicus]" 97.22 98 100.00 100.00 3.63e-15 GB AAA41222 "peptide YY precursor [Rattus sp.]" 97.22 98 100.00 100.00 3.63e-15 GB AAB19752 "peptide-YY [Rattus sp.]" 97.22 98 100.00 100.00 3.63e-15 GB AAG42908 "peptide tyrosine tyrosine PYY [Mus musculus]" 97.22 93 100.00 100.00 2.87e-15 GB AAH10821 "Peptide YY [Mus musculus]" 97.22 98 100.00 100.00 3.75e-15 GB AEY83942 "peptide YY precursor [Sus scrofa]" 97.22 97 100.00 100.00 5.00e-15 PRF 1407279A "peptide PYY" 97.22 36 100.00 100.00 4.07e-15 REF NP_001029252 "peptide YY precursor [Rattus norvegicus]" 97.22 98 100.00 100.00 3.63e-15 REF NP_001243457 "peptide YY precursor [Sus scrofa]" 97.22 97 100.00 100.00 5.00e-15 REF NP_663410 "peptide YY precursor [Mus musculus]" 97.22 98 100.00 100.00 3.75e-15 REF XP_001113958 "PREDICTED: peptide YY isoform 2 [Macaca mulatta]" 97.22 97 97.14 97.14 2.49e-14 REF XP_001491077 "PREDICTED: peptide YY [Equus caballus]" 97.22 90 97.14 97.14 4.90e-14 SP P10631 "RecName: Full=Peptide YY; Short=PYY; AltName: Full=Peptide tyrosine tyrosine; Contains: RecName: Full=Peptide YY(3-36); AltName" 97.22 98 100.00 100.00 3.63e-15 SP P68004 "RecName: Full=Peptide YY; Short=PYY; AltName: Full=Peptide tyrosine tyrosine; Contains: RecName: Full=Peptide YY(3-36) [Canis l" 97.22 36 100.00 100.00 4.07e-15 SP P68005 "RecName: Full=Peptide YY; Short=PYY; AltName: Full=Peptide tyrosine tyrosine; Contains: RecName: Full=Peptide YY(3-36); AltName" 97.22 36 100.00 100.00 4.07e-15 SP Q9EPS2 "RecName: Full=Peptide YY; Short=PYY; AltName: Full=Peptide tyrosine tyrosine; Contains: RecName: Full=Peptide YY(3-36); AltName" 97.22 98 100.00 100.00 3.75e-15 stop_ 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 Mon Aug 29 14:48:08 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 $pPYY Pig 9823 Eukaryota Metazoa Sus scrofa 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 $pPYY 'recombinant technology' . . . . . 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 $pPYY 2 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $pPYY 2 mM . D2O 99 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $pPYY 1 mM [U-15N] H2O 90 % . D2O 10 % . stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type micelles _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $pPYY 2 mM . d38-DPC 300 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type micelles _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $pPYY 2 mM . d38-DPC 300 mM . D2O 99 % . stop_ save_ save_sample_6 _Saveframe_category sample _Sample_type micelles _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $pPYY 1 mM [U-15N] d38-DPC 300 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 3.0 loop_ _Task collection stop_ _Details Bruker save_ save_XEASY _Saveframe_category software _Name XEASY _Version 2.51 loop_ _Task 'data analysis' stop_ _Details 'Bartels et al.' save_ save_DYANA _Saveframe_category software _Name DYANA _Version 1.5 loop_ _Task 'structure solution' stop_ _Details 'Guentert et al.' save_ save_AMBER _Saveframe_category software _Name AMBER _Version 6 loop_ _Task refinement stop_ _Details 'Kollman et al.' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_15N{1H}-NOE_2 _Saveframe_category NMR_applied_experiment _Experiment_name 15N{1H}-NOE _Sample_label . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.2 . n/a temperature 301 . K pressure 1 . atm stop_ save_ save_sample_cond_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.5 . n/a temperature 310 . K pressure 1 . atm 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label HDO H 1 protons ppm 4.72 . . . . . 1.0 $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_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Peptide YY' _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 TYR HB3 H 3.16 . . 2 . 1 TYR HD1 H 7.18 . . 3 . 1 TYR HD2 H 7.18 . . 4 . 1 TYR HE1 H 6.84 . . 5 . 1 TYR HE2 H 6.84 . . 6 . 1 TYR HA H 4.43 . . 7 . 1 TYR HB2 H 2.98 . . 8 . 2 PRO HB3 H 2.31 . . 9 . 2 PRO HG2 H 1.90 . . 10 . 2 PRO HG3 H 1.90 . . 11 . 2 PRO HD2 H 3.20 . . 12 . 2 PRO HD3 H 3.65 . . 13 . 2 PRO HA H 4.48 . . 14 . 2 PRO HB2 H 1.95 . . 15 . 3 ALA H H 8.40 . . 16 . 3 ALA N N 122.5 . . 17 . 3 ALA HA H 4.32 . . 18 . 3 ALA HB H 1.33 . . 19 . 4 LYS H H 8.28 . . 20 . 4 LYS N N 121.3 . . 21 . 4 LYS HB3 H 0.98 . . 22 . 4 LYS HG2 H 1.23 . . 23 . 4 LYS HG3 H 1.23 . . 24 . 4 LYS HD2 H 1.39 . . 25 . 4 LYS HD3 H 1.57 . . 26 . 4 LYS HE2 H 2.90 . . 27 . 4 LYS HE3 H 2.90 . . 28 . 4 LYS HA H 3.59 . . 29 . 4 LYS HB2 H 0.98 . . 30 . 5 PRO HB3 H 2.27 . . 31 . 5 PRO HG2 H 1.76 . . 32 . 5 PRO HG3 H 1.76 . . 33 . 5 PRO HD2 H 3.12 . . 34 . 5 PRO HD3 H 3.46 . . 35 . 5 PRO HA H 4.34 . . 36 . 5 PRO HB2 H 1.87 . . 37 . 6 GLU H H 8.48 . . 38 . 6 GLU N N 120.3 . . 39 . 6 GLU HB3 H 1.91 . . 40 . 6 GLU HG2 H 2.30 . . 41 . 6 GLU HG3 H 2.30 . . 42 . 6 GLU HA H 4.20 . . 43 . 6 GLU HB2 H 1.84 . . 44 . 7 ALA H H 8.32 . . 45 . 7 ALA N N 125.1 . . 46 . 7 ALA HA H 3.59 . . 47 . 7 ALA HB H 1.09 . . 48 . 8 PRO HB3 H 2.06 . . 49 . 8 PRO HG2 H 1.54 . . 50 . 8 PRO HG3 H 1.54 . . 51 . 8 PRO HD2 H 2.74 . . 52 . 8 PRO HD3 H 2.82 . . 53 . 8 PRO HA H 4.30 . . 54 . 8 PRO HB2 H 1.74 . . 55 . 9 GLY H H 8.26 . . 56 . 9 GLY N N 105.5 . . 57 . 9 GLY HA2 H 3.83 . . 58 . 9 GLY HA3 H 4.00 . . 59 . 10 GLU H H 8.42 . . 60 . 10 GLU N N 116.4 . . 61 . 10 GLU HB3 H 1.99 . . 62 . 10 GLU HG2 H 2.34 . . 63 . 10 GLU HG3 H 2.34 . . 64 . 10 GLU HA H 4.05 . . 65 . 10 GLU HB2 H 1.99 . . 66 . 11 ASP H H 8.52 . . 67 . 11 ASP N N 115.4 . . 68 . 11 ASP HB3 H 2.73 . . 69 . 11 ASP HA H 4.61 . . 70 . 11 ASP HB2 H 2.73 . . 71 . 12 ALA H H 7.33 . . 72 . 12 ALA N N 120.5 . . 73 . 12 ALA HA H 4.21 . . 74 . 12 ALA HB H 1.31 . . 75 . 13 SER H H 8.51 . . 76 . 13 SER N N 116.3 . . 77 . 13 SER HB3 H 4.37 . . 78 . 13 SER HA H 4.70 . . 79 . 13 SER HB2 H 4.02 . . 80 . 14 PRO HB3 H 1.97 . . 81 . 14 PRO HG2 H 2.01 . . 82 . 14 PRO HG3 H 2.19 . . 83 . 14 PRO HD2 H 3.89 . . 84 . 14 PRO HD3 H 3.93 . . 85 . 14 PRO HA H 4.05 . . 86 . 14 PRO HB2 H 1.97 . . 87 . 15 GLU H H 8.52 . . 88 . 15 GLU N N 115.6 . . 89 . 15 GLU HB3 H 2.07 . . 90 . 15 GLU HG2 H 2.31 . . 91 . 15 GLU HG3 H 2.38 . . 92 . 15 GLU HA H 4.10 . . 93 . 15 GLU HB2 H 1.93 . . 94 . 16 GLU H H 7.86 . . 95 . 16 GLU N N 119.2 . . 96 . 16 GLU HB3 H 2.27 . . 97 . 16 GLU HG2 H 2.36 . . 98 . 16 GLU HG3 H 2.36 . . 99 . 16 GLU HA H 3.95 . . 100 . 16 GLU HB2 H 1.96 . . 101 . 17 LEU H H 8.40 . . 102 . 17 LEU N N 119.1 . . 103 . 17 LEU HB3 H 1.82 . . 104 . 17 LEU HD1 H 0.80 . . 105 . 17 LEU HD2 H 0.84 . . 106 . 17 LEU HA H 3.96 . . 107 . 17 LEU HB2 H 1.54 . . 108 . 18 SER H H 8.32 . . 109 . 18 SER N N 112.1 . . 110 . 18 SER HB3 H 4.25 . . 111 . 18 SER HA H 4.01 . . 112 . 18 SER HB2 H 4.25 . . 113 . 19 ARG H H 7.92 . . 114 . 19 ARG N N 119.5 . . 115 . 19 ARG HB3 H 1.92 . . 116 . 19 ARG HG2 H 1.59 . . 117 . 19 ARG HG3 H 1.59 . . 118 . 19 ARG HD2 H 3.15 . . 119 . 19 ARG HD3 H 3.22 . . 120 . 19 ARG HE H 7.39 . . 121 . 19 ARG HA H 4.11 . . 122 . 19 ARG HB2 H 1.83 . . 123 . 20 TYR H H 8.03 . . 124 . 20 TYR N N 119.8 . . 125 . 20 TYR HB3 H 3.14 . . 126 . 20 TYR HD1 H 6.65 . . 127 . 20 TYR HD2 H 6.65 . . 128 . 20 TYR HE1 H 6.47 . . 129 . 20 TYR HE2 H 6.47 . . 130 . 20 TYR HA H 4.34 . . 131 . 20 TYR HB2 H 2.96 . . 132 . 21 TYR H H 8.65 . . 133 . 21 TYR N N 116.9 . . 134 . 21 TYR HB3 H 3.07 . . 135 . 21 TYR HD1 H 7.08 . . 136 . 21 TYR HD2 H 7.08 . . 137 . 21 TYR HE1 H 6.82 . . 138 . 21 TYR HE2 H 6.82 . . 139 . 21 TYR HA H 3.95 . . 140 . 21 TYR HB2 H 2.94 . . 141 . 22 ALA H H 7.97 . . 142 . 22 ALA N N 119.5 . . 143 . 22 ALA HA H 4.11 . . 144 . 22 ALA HB H 1.51 . . 145 . 23 SER H H 8.17 . . 146 . 23 SER N N 114.4 . . 147 . 23 SER HB3 H 4.04 . . 148 . 23 SER HA H 4.29 . . 149 . 23 SER HB2 H 3.94 . . 150 . 24 LEU H H 8.65 . . 151 . 24 LEU N N 122.9 . . 152 . 24 LEU HB3 H 1.61 . . 153 . 24 LEU HD1 H 0.82 . . 154 . 24 LEU HD2 H 0.82 . . 155 . 24 LEU HG H 1.13 . . 156 . 24 LEU HA H 3.99 . . 157 . 24 LEU HB2 H 1.61 . . 158 . 25 ARG H H 8.03 . . 159 . 25 ARG N N 116.4 . . 160 . 25 ARG HB3 H 1.87 . . 161 . 25 ARG HG2 H 1.60 . . 162 . 25 ARG HG3 H 1.72 . . 163 . 25 ARG HD2 H 3.14 . . 164 . 25 ARG HD3 H 3.19 . . 165 . 25 ARG HE H 7.19 . . 166 . 25 ARG HA H 3.93 . . 167 . 25 ARG HB2 H 1.87 . . 168 . 26 HIS H H 7.86 . . 169 . 26 HIS N N 114.6 . . 170 . 26 HIS HB3 H 3.36 . . 171 . 26 HIS HD2 H 7.30 . . 172 . 26 HIS HE1 H 8.59 . . 173 . 26 HIS HA H 4.41 . . 174 . 26 HIS HB2 H 3.28 . . 175 . 27 TYR H H 8.17 . . 176 . 27 TYR N N 118.3 . . 177 . 27 TYR HB3 H 3.15 . . 178 . 27 TYR HD1 H 6.98 . . 179 . 27 TYR HD2 H 6.98 . . 180 . 27 TYR HE1 H 6.70 . . 181 . 27 TYR HE2 H 6.70 . . 182 . 27 TYR HA H 4.11 . . 183 . 27 TYR HB2 H 3.15 . . 184 . 28 LEU H H 8.54 . . 185 . 28 LEU N N 117.3 . . 186 . 28 LEU HB3 H 1.75 . . 187 . 28 LEU HD1 H 0.82 . . 188 . 28 LEU HD2 H 0.85 . . 189 . 28 LEU HG H 1.42 . . 190 . 28 LEU HA H 3.86 . . 191 . 28 LEU HB2 H 1.75 . . 192 . 29 ASN H H 7.94 . . 193 . 29 ASN N N 115.7 . . 194 . 29 ASN HB3 H 2.80 . . 195 . 29 ASN HD21 H 6.87 . . 196 . 29 ASN HD22 H 7.53 . . 197 . 29 ASN HA H 4.42 . . 198 . 29 ASN HB2 H 2.80 . . 199 . 30 LEU H H 7.68 . . 200 . 30 LEU N N 118.3 . . 201 . 30 LEU HB3 H 1.65 . . 202 . 30 LEU HD1 H 0.74 . . 203 . 30 LEU HD2 H 0.74 . . 204 . 30 LEU HG H 1.41 . . 205 . 30 LEU HA H 4.09 . . 206 . 30 LEU HB2 H 1.49 . . 207 . 31 VAL H H 7.82 . . 208 . 31 VAL N N 114.6 . . 209 . 31 VAL HG1 H 0.61 . . 210 . 31 VAL HG2 H 0.64 . . 211 . 31 VAL HA H 3.83 . . 212 . 31 VAL HB H 1.92 . . 213 . 32 THR H H 7.75 . . 214 . 32 THR N N 113.0 . . 215 . 32 THR HG2 H 1.18 . . 216 . 32 THR HA H 4.16 . . 217 . 32 THR HB H 4.21 . . 218 . 33 ARG H H 7.92 . . 219 . 33 ARG N N 119.7 . . 220 . 33 ARG HB3 H 1.85 . . 221 . 33 ARG HG2 H 1.61 . . 222 . 33 ARG HG3 H 1.61 . . 223 . 33 ARG HD2 H 3.12 . . 224 . 33 ARG HD3 H 3.12 . . 225 . 33 ARG HE H 7.14 . . 226 . 33 ARG HA H 4.21 . . 227 . 33 ARG HB2 H 1.85 . . 228 . 34 GLN H H 8.12 . . 229 . 34 GLN N N 118.1 . . 230 . 34 GLN HB3 H 1.99 . . 231 . 34 GLN HG2 H 2.28 . . 232 . 34 GLN HG3 H 2.28 . . 233 . 34 GLN HE21 H 6.47 . . 234 . 34 GLN HE22 H 6.47 . . 235 . 34 GLN HA H 4.17 . . 236 . 34 GLN HB2 H 1.92 . . 237 . 35 ARG H H 8.14 . . 238 . 35 ARG N N 119.1 . . 239 . 35 ARG HB3 H 1.63 . . 240 . 35 ARG HG2 H 1.36 . . 241 . 35 ARG HG3 H 1.44 . . 242 . 35 ARG HD2 H 3.06 . . 243 . 35 ARG HD3 H 3.06 . . 244 . 35 ARG HE H 7.09 . . 245 . 35 ARG HA H 4.16 . . 246 . 35 ARG HB2 H 1.63 . . 247 . 36 TYR H H 8.05 . . 248 . 36 TYR N N 118.6 . . 249 . 36 TYR HA H 4.52 . . 250 . 36 TYR HB2 H 2.85 . . 251 . 36 TYR HB3 H 3.07 . . 252 . 36 TYR HD1 H 7.10 . . 253 . 36 TYR HD2 H 7.10 . . 254 . 36 TYR HE1 H 6.78 . . 255 . 36 TYR HE2 H 6.78 . . stop_ save_ save_chemical_shift_set_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_4 $sample_5 $sample_6 stop_ _Sample_conditions_label $sample_cond_2 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Peptide YY' _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 TYR HB3 H 3.20 . . 2 . 1 TYR HD1 H 7.20 . . 3 . 1 TYR HD2 H 7.20 . . 4 . 1 TYR HE1 H 6.87 . . 5 . 1 TYR HE2 H 6.87 . . 6 . 1 TYR HA H 4.44 . . 7 . 1 TYR HB2 H 3.02 . . 8 . 2 PRO HB3 H 1.88 . . 9 . 2 PRO HG2 H 1.97 . . 10 . 2 PRO HG3 H 1.97 . . 11 . 2 PRO HD2 H 3.32 . . 12 . 2 PRO HD3 H 3.70 . . 13 . 2 PRO HA H 4.45 . . 14 . 2 PRO HB2 H 2.28 . . 15 . 3 ALA H H 8.25 . . 16 . 3 ALA HA H 4.30 . . 17 . 3 ALA HB H 1.39 . . 18 . 4 LYS H H 8.16 . . 19 . 4 LYS HB3 H 1.82 . . 20 . 4 LYS HG2 H 1.45 . . 21 . 4 LYS HG3 H 1.45 . . 22 . 4 LYS HD2 H 1.69 . . 23 . 4 LYS HD3 H 1.69 . . 24 . 4 LYS HE2 H 2.98 . . 25 . 4 LYS HE3 H 2.98 . . 26 . 4 LYS HA H 4.60 . . 27 . 4 LYS HB2 H 1.67 . . 28 . 5 PRO HB3 H 2.27 . . 29 . 5 PRO HG2 H 1.91 . . 30 . 5 PRO HG3 H 2.02 . . 31 . 5 PRO HD2 H 3.86 . . 32 . 5 PRO HD3 H 3.78 . . 33 . 5 PRO HA H 4.40 . . 34 . 5 PRO HB2 H 1.94 . . 35 . 6 GLU H H 8.45 . . 36 . 6 GLU HB3 H 2.03 . . 37 . 6 GLU HG2 H 2.24 . . 38 . 6 GLU HG3 H 2.24 . . 39 . 6 GLU HA H 4.25 . . 40 . 6 GLU HB2 H 1.92 . . 41 . 7 ALA H H 8.20 . . 42 . 7 ALA HA H 4.61 . . 43 . 7 ALA HB H 1.33 . . 44 . 8 PRO HB3 H 2.26 . . 45 . 8 PRO HG2 H 2.02 . . 46 . 8 PRO HG3 H 2.02 . . 47 . 8 PRO HD2 H 3.63 . . 48 . 8 PRO HD3 H 3.73 . . 49 . 8 PRO HA H 4.41 . . 50 . 8 PRO HB2 H 1.90 . . 51 . 9 GLY H H 8.40 . . 52 . 9 GLY HA2 H 3.95 . . 53 . 10 GLU H H 8.15 . . 54 . 10 GLU HB3 H 2.07 . . 55 . 10 GLU HG2 H 2.27 . . 56 . 10 GLU HG3 H 2.27 . . 57 . 10 GLU HA H 4.29 . . 58 . 10 GLU HB2 H 1.95 . . 59 . 11 ASP H H 8.35 . . 60 . 11 ASP HB3 H 2.69 . . 61 . 11 ASP HA H 4.58 . . 62 . 11 ASP HB2 H 2.62 . . 63 . 12 ALA H H 8.10 . . 64 . 12 ALA HA H 4.38 . . 65 . 12 ALA HB H 1.37 . . 66 . 13 SER H H 8.30 . . 67 . 13 SER HB3 H 3.97 . . 68 . 13 SER HA H 4.70 . . 69 . 13 SER HB2 H 3.89 . . 70 . 14 PRO HG2 H 2.02 . . 71 . 14 PRO HG3 H 2.02 . . 72 . 14 PRO HD2 H 3.77 . . 73 . 14 PRO HD3 H 3.77 . . 74 . 14 PRO HA H 4.38 . . 75 . 14 PRO HB2 H 1.97 . . 76 . 15 GLU H H 8.43 . . 77 . 15 GLU HG2 H 2.33 . . 78 . 15 GLU HG3 H 2.33 . . 79 . 15 GLU HA H 4.19 . . 80 . 15 GLU HB2 H 2.05 . . 81 . 16 GLU H H 8.29 . . 82 . 16 GLU HG2 H 2.32 . . 83 . 16 GLU HG3 H 2.32 . . 84 . 16 GLU HA H 4.12 . . 85 . 16 GLU HB2 H 2.06 . . 86 . 17 LEU H H 8.30 . . 87 . 17 LEU HB3 H 1.83 . . 88 . 17 LEU HD1 H 0.92 . . 89 . 17 LEU HD2 H 0.96 . . 90 . 17 LEU HG H 1.62 . . 91 . 17 LEU HA H 4.16 . . 92 . 17 LEU HB2 H 1.78 . . 93 . 18 SER H H 8.14 . . 94 . 18 SER HB3 H 4.00 . . 95 . 18 SER HA H 4.12 . . 96 . 18 SER HB2 H 3.97 . . 97 . 19 ARG H H 7.91 . . 98 . 19 ARG HB3 H 1.85 . . 99 . 19 ARG HG2 H 1.48 . . 100 . 19 ARG HG3 H 1.54 . . 101 . 19 ARG HD2 H 3.11 . . 102 . 19 ARG HD3 H 3.11 . . 103 . 19 ARG HE H 7.33 . . 104 . 19 ARG HA H 4.17 . . 105 . 19 ARG HB2 H 1.79 . . 106 . 20 TYR H H 8.06 . . 107 . 20 TYR HD1 H 7.08 . . 108 . 20 TYR HD2 H 7.08 . . 109 . 20 TYR HE1 H 6.81 . . 110 . 20 TYR HE2 H 6.81 . . 111 . 20 TYR HA H 4.45 . . 112 . 20 TYR HB2 H 3.09 . . 113 . 21 TYR H H 8.31 . . 114 . 21 TYR HB3 H 3.21 . . 115 . 21 TYR HD1 H 7.08 . . 116 . 21 TYR HD2 H 7.08 . . 117 . 21 TYR HE1 H 6.77 . . 118 . 21 TYR HE2 H 6.77 . . 119 . 21 TYR HA H 4.30 . . 120 . 21 TYR HB2 H 3.17 . . 121 . 22 ALA H H 8.19 . . 122 . 22 ALA HA H 3.96 . . 123 . 22 ALA HB H 1.54 . . 124 . 23 SER H H 8.05 . . 125 . 23 SER HB3 H 4.14 . . 126 . 23 SER HA H 4.30 . . 127 . 23 SER HB2 H 3.99 . . 128 . 24 LEU H H 8.24 . . 129 . 24 LEU HB3 H 1.86 . . 130 . 24 LEU HD1 H 0.97 . . 131 . 24 LEU HD2 H 0.99 . . 132 . 24 LEU HG H 1.87 . . 133 . 24 LEU HA H 4.17 . . 134 . 24 LEU HB2 H 1.78 . . 135 . 25 ARG H H 8.35 . . 136 . 25 ARG HB3 H 1.84 . . 137 . 25 ARG HG2 H 1.44 . . 138 . 25 ARG HG3 H 1.57 . . 139 . 25 ARG HD2 H 3.07 . . 140 . 25 ARG HD3 H 3.07 . . 141 . 25 ARG HE H 7.37 . . 142 . 25 ARG HA H 3.79 . . 143 . 25 ARG HB2 H 1.72 . . 144 . 26 HIS H H 7.92 . . 145 . 26 HIS HB3 H 3.35 . . 146 . 26 HIS HD2 H 6.35 . . 147 . 26 HIS HE1 H 8.26 . . 148 . 26 HIS HA H 4.36 . . 149 . 26 HIS HB2 H 3.23 . . 150 . 27 TYR H H 8.14 . . 151 . 27 TYR HB3 H 3.07 . . 152 . 27 TYR HD1 H 7.11 . . 153 . 27 TYR HD2 H 7.11 . . 154 . 27 TYR HE1 H 6.85 . . 155 . 27 TYR HE2 H 6.85 . . 156 . 27 TYR HA H 4.16 . . 157 . 27 TYR HB2 H 3.00 . . 158 . 28 LEU H H 8.53 . . 159 . 28 LEU HD1 H 0.89 . . 160 . 28 LEU HD2 H 0.89 . . 161 . 28 LEU HG H 1.64 . . 162 . 28 LEU HA H 4.08 . . 163 . 28 LEU HB2 H 1.84 . . 164 . 29 ASN H H 8.05 . . 165 . 29 ASN HB3 H 2.92 . . 166 . 29 ASN HD21 H 6.89 . . 167 . 29 ASN HD22 H 7.55 . . 168 . 29 ASN HA H 4.42 . . 169 . 29 ASN HB2 H 2.80 . . 170 . 30 LEU H H 7.66 . . 171 . 30 LEU HD1 H 0.84 . . 172 . 30 LEU HD2 H 0.84 . . 173 . 30 LEU HG H 1.61 . . 174 . 30 LEU HA H 4.06 . . 175 . 30 LEU HB2 H 1.86 . . 176 . 31 VAL H H 7.91 . . 177 . 31 VAL HG1 H 0.97 . . 178 . 31 VAL HG2 H 1.06 . . 179 . 31 VAL HA H 3.94 . . 180 . 31 VAL HB H 2.26 . . 181 . 32 THR H H 7.83 . . 182 . 32 THR HG2 H 1.31 . . 183 . 32 THR HA H 4.24 . . 184 . 32 THR HB H 4.39 . . 185 . 33 ARG H H 7.96 . . 186 . 33 ARG HG2 H 1.71 . . 187 . 33 ARG HG3 H 1.71 . . 188 . 33 ARG HD2 H 3.18 . . 189 . 33 ARG HD3 H 3.18 . . 190 . 33 ARG HE H 7.29 . . 191 . 33 ARG HA H 4.16 . . 192 . 33 ARG HB2 H 1.93 . . 193 . 34 GLN H H 8.02 . . 194 . 34 GLN HG2 H 2.35 . . 195 . 34 GLN HG3 H 2.35 . . 196 . 34 GLN HE21 H 6.77 . . 197 . 34 GLN HE22 H 7.42 . . 198 . 34 GLN HA H 4.13 . . 199 . 34 GLN HB2 H 2.10 . . 200 . 35 ARG H H 7.89 . . 201 . 35 ARG HG2 H 1.37 . . 202 . 35 ARG HG3 H 1.46 . . 203 . 35 ARG HD2 H 3.0 . . 204 . 35 ARG HD3 H 3.0 . . 205 . 35 ARG HE H 7.36 . . 206 . 35 ARG HA H 4.16 . . 207 . 35 ARG HB2 H 1.65 . . 208 . 36 TYR H H 7.94 . . 209 . 36 TYR HA H 4.54 . . 210 . 36 TYR HB2 H 2.83 . . 211 . 36 TYR HB3 H 3.14 . . 212 . 36 TYR HD1 H 7.12 . . 213 . 36 TYR HD2 H 7.12 . . 214 . 36 TYR HE1 H 6.79 . . 215 . 36 TYR HE2 H 6.79 . . stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants_set_1 _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_cond_1 _Spectrometer_frequency_1H . _Mol_system_component_name 'Peptide YY' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 3 ALA H 3 ALA HA 6.8 . . 2.0 2 3JHNHA 4 LYS H 4 LYS HA 6.0 . . 2.0 3 3JHNHA 6 GLU H 6 GLU HA 7.8 . . 2.0 4 3JHNHA 7 ALA H 7 ALA HA 4.8 . . 2.0 5 3JHNHA 9 GLY H 9 GLY HA 8.4 . . 2.0 6 3JHNHA 10 GLU H 10 GLU HA 4.7 . . 2.0 7 3JHNHA 11 ASP H 11 ASP HA 9.4 . . 2.0 8 3JHNHA 12 ALA H 12 ALA HA 5.2 . . 2.0 9 3JHNHA 13 SER H 13 SER HA 5.7 . . 2.0 10 3JHNHA 15 GLU H 15 GLU HA 4.9 . . 2.0 11 3JHNHA 16 GLU H 16 GLU HA 6.2 . . 2.0 12 3JHNHA 17 LEU H 17 LEU HA 5.3 . . 2.0 13 3JHNHA 18 SER H 18 SER HA 4.6 . . 2.0 14 3JHNHA 19 ARG H 19 ARG HA 5.8 . . 2.0 15 3JHNHA 20 TYR H 20 TYR HA 6.0 . . 2.0 16 3JHNHA 21 TYR H 21 TYR HA 1.6 . . 2.0 17 3JHNHA 22 ALA H 22 ALA HA 4.0 . . 2.0 18 3JHNHA 23 SER H 23 SER HA 7.1 . . 2.0 19 3JHNHA 24 LEU H 24 LEU HA 7.9 . . 2.0 20 3JHNHA 25 ARG H 25 ARG HA 4.7 . . 2.0 21 3JHNHA 26 HIS H 26 HIS HA 5.1 . . 2.0 22 3JHNHA 27 TYR H 27 TYR HA 5.7 . . 2.0 23 3JHNHA 28 LEU H 28 LEU HA 5.2 . . 2.0 24 3JHNHA 29 ASN H 29 ASN HA 6.0 . . 2.0 25 3JHNHA 30 LEU H 30 LEU HA 6.5 . . 2.0 26 3JHNHA 31 VAL H 31 VAL HA 7.5 . . 2.0 27 3JHNHA 32 THR H 32 THR HA 7.1 . . 2.0 28 3JHNHA 33 ARG H 33 ARG HA 7.2 . . 2.0 29 3JHNHA 34 GLN H 34 GLN HA 7.5 . . 2.0 30 3JHNHA 35 ARG H 35 ARG HA 7.1 . . 2.0 31 3JHNHA 36 TYR H 36 TYR HA 8.9 . . 2.0 stop_ save_ save_coupling_constants_set_2 _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_4 $sample_5 $sample_6 stop_ _Sample_conditions_label $sample_cond_2 _Spectrometer_frequency_1H . _Mol_system_component_name 'Peptide YY' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 3 ALA H 3 ALA HA 6.0 . . 2.0 2 3JHNHA 4 LYS H 4 LYS HA 7.2 . . 2.0 3 3JHNHA 6 GLU H 6 GLU HA 6.6 . . 2.0 4 3JHNHA 7 ALA H 7 ALA HA 6.7 . . 2.0 5 3JHNHA 9 GLY H 9 GLY HA 6.6 . . 2.0 6 3JHNHA 10 GLU H 10 GLU HA 7.0 . . 2.0 7 3JHNHA 11 ASP H 11 ASP HA 6.8 . . 2.0 8 3JHNHA 12 ALA H 12 ALA HA 6.5 . . 2.0 9 3JHNHA 13 SER H 13 SER HA 6.5 . . 2.0 10 3JHNHA 15 GLU H 15 GLU HA 6.2 . . 2.0 11 3JHNHA 16 GLU H 16 GLU HA 8.0 . . 2.0 12 3JHNHA 17 LEU H 17 LEU HA 3.5 . . 2.0 13 3JHNHA 18 SER H 18 SER HA 5.4 . . 2.0 14 3JHNHA 19 ARG H 19 ARG HA 5.9 . . 2.0 15 3JHNHA 20 TYR H 20 TYR HA 6.5 . . 2.0 16 3JHNHA 21 TYR H 21 TYR HA 5.5 . . 2.0 17 3JHNHA 22 ALA H 22 ALA HA 5.3 . . 2.0 18 3JHNHA 23 SER H 23 SER HA 6.0 . . 2.0 19 3JHNHA 24 LEU H 24 LEU HA 5.1 . . 2.0 20 3JHNHA 25 ARG H 25 ARG HA 4.9 . . 2.0 21 3JHNHA 26 HIS H 26 HIS HA 5.1 . . 2.0 22 3JHNHA 27 TYR H 27 TYR HA 5.1 . . 2.0 23 3JHNHA 28 LEU H 28 LEU HA 5.2 . . 2.0 24 3JHNHA 29 ASN H 29 ASN HA 5.7 . . 2.0 25 3JHNHA 30 LEU H 30 LEU HA 6.0 . . 2.0 26 3JHNHA 31 VAL H 31 VAL HA 6.2 . . 2.0 27 3JHNHA 32 THR H 32 THR HA 6.3 . . 2.0 28 3JHNHA 33 ARG H 33 ARG HA 6.5 . . 2.0 29 3JHNHA 34 GLN H 34 GLN HA 6.6 . . 2.0 30 3JHNHA 35 ARG H 35 ARG HA 6.7 . . 2.0 31 3JHNHA 36 TYR H 36 TYR HA 8.4 . . 2.0 stop_ save_