data_7006 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 7006 _Entry.Title ; Structure of human PYY ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-02-28 _Entry.Accession_date 2006-02-28 _Entry.Last_release_date 2006-10-19 _Entry.Original_release_date 2006-10-19 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 R. Nygaard . . . 7006 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 7006 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 199 7006 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2006-10-19 2006-02-28 original author . 7006 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2DEZ 'BMRB Entry Tracking System' 7006 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 7006 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16819834 _Citation.Full_citation . _Citation.Title ; The PP-Fold Solution Structure of Human Polypeptide YY and Human PYY3-36 As Determined by NMR(,). ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 45 _Citation.Journal_issue 27 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 8350 _Citation.Page_last 8357 _Citation.Year 2006 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 R. Nygaard . . . 7006 1 2 S. Nielbo . . . 7006 1 3 T. Schwartz . W. . 7006 1 4 F. Poulsen . M. . 7006 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID helix 7006 1 neuropeptide 7006 1 peptide 7006 1 PP-fold 7006 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system _Assembly.Sf_category assembly _Assembly.Sf_framecode system _Assembly.Entry_ID 7006 _Assembly.ID 1 _Assembly.Name 'Peptide YY' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 7006 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Peptide YY' 1 $YY . . . native . . . . . 7006 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 2DEZ . . . . . . 7006 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Peptide YY' abbreviation 7006 1 'Peptide YY' system 7006 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_YY _Entity.Sf_category entity _Entity.Sf_framecode YY _Entity.Entry_ID 7006 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Peptide YY' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; YPIKPEAPGEDASPEELNRY YASLRHYLNLVTRQRYX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 37 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 7005 . Peptide_YY . . . . . 91.67 34 100.00 100.00 5.60e-14 . . . . 7006 1 2 no PDB 2DEZ . "Structure Of Human Pyy" . . . . . 97.22 37 100.00 100.00 1.74e-15 . . . . 7006 1 3 no PDB 2DF0 . "Solution Structure Of Human Pyy3-36" . . . . . 91.67 35 100.00 100.00 6.24e-14 . . . . 7006 1 4 no DBJ BAA02997 . "peptide YY precursor [Homo sapiens]" . . . . . 97.22 97 100.00 100.00 2.15e-15 . . . . 7006 1 5 no DBJ BAA02998 . "peptide YY precursor variant [Homo sapiens]" . . . . . 97.22 90 100.00 100.00 1.79e-15 . . . . 7006 1 6 no DBJ BAA03000 . "peptide YY precursor [Homo sapiens]" . . . . . 97.22 97 100.00 100.00 2.45e-15 . . . . 7006 1 7 no DBJ BAA03002 . "peptide YY precursor [Homo sapiens]" . . . . . 97.22 90 100.00 100.00 1.79e-15 . . . . 7006 1 8 no EMBL CAG46926 . "PYY [Homo sapiens]" . . . . . 97.22 90 100.00 100.00 1.97e-15 . . . . 7006 1 9 no GB AAA36433 . "peptide YY [Homo sapiens]" . . . . . 97.22 97 100.00 100.00 2.15e-15 . . . . 7006 1 10 no GB AAB32641 . "peptide YY, PYY(1-36) [rabbits, intestinal mucosa, Peptide, 36 aa]" . . . . . 97.22 36 97.14 97.14 1.60e-14 . . . . 7006 1 11 no GB AAB32642 . "peptide YY, PYY(3-36) [rabbits, intestinal mucosa, Peptide, 34 aa]" . . . . . 88.89 34 100.00 100.00 3.30e-13 . . . . 7006 1 12 no GB AAH41057 . "Peptide YY [Homo sapiens]" . . . . . 97.22 97 100.00 100.00 2.45e-15 . . . . 7006 1 13 no GB AIC59196 . "PYY, partial [synthetic construct]" . . . . . 97.22 97 100.00 100.00 2.45e-15 . . . . 7006 1 14 no REF NP_004151 . "peptide YY preproprotein [Homo sapiens]" . . . . . 97.22 97 100.00 100.00 2.15e-15 . . . . 7006 1 15 no REF XP_001113958 . "PREDICTED: peptide YY isoform 2 [Macaca mulatta]" . . . . . 97.22 97 97.14 100.00 1.10e-14 . . . . 7006 1 16 no REF XP_002719223 . "PREDICTED: peptide YY isoform X1 [Oryctolagus cuniculus]" . . . . . 97.22 188 97.14 97.14 8.30e-14 . . . . 7006 1 17 no REF XP_002748087 . "PREDICTED: peptide YY [Callithrix jacchus]" . . . . . 97.22 97 97.14 100.00 7.18e-15 . . . . 7006 1 18 no REF XP_003786336 . "PREDICTED: peptide YY [Otolemur garnettii]" . . . . . 97.22 88 97.14 97.14 3.51e-15 . . . . 7006 1 19 no SP P10082 . "RecName: Full=Peptide YY; Short=PYY; AltName: Full=PYY-I; AltName: Full=Peptide tyrosine tyrosine; Contains: RecName: Full=Pept" . . . . . 97.22 97 97.14 97.14 5.08e-14 . . . . 7006 1 20 no SP Q9TR93 . "RecName: Full=Peptide YY; Short=PYY; AltName: Full=PYY-I; AltName: Full=Peptide tyrosine tyrosine; Contains: RecName: Full=Pept" . . . . . 97.22 36 97.14 97.14 1.60e-14 . . . . 7006 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Peptide YY' abbreviation 7006 1 'Peptide YY' common 7006 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . TYR . 7006 1 2 . PRO . 7006 1 3 . ILE . 7006 1 4 . LYS . 7006 1 5 . PRO . 7006 1 6 . GLU . 7006 1 7 . ALA . 7006 1 8 . PRO . 7006 1 9 . GLY . 7006 1 10 . GLU . 7006 1 11 . ASP . 7006 1 12 . ALA . 7006 1 13 . SER . 7006 1 14 . PRO . 7006 1 15 . GLU . 7006 1 16 . GLU . 7006 1 17 . LEU . 7006 1 18 . ASN . 7006 1 19 . ARG . 7006 1 20 . TYR . 7006 1 21 . TYR . 7006 1 22 . ALA . 7006 1 23 . SER . 7006 1 24 . LEU . 7006 1 25 . ARG . 7006 1 26 . HIS . 7006 1 27 . TYR . 7006 1 28 . LEU . 7006 1 29 . ASN . 7006 1 30 . LEU . 7006 1 31 . VAL . 7006 1 32 . THR . 7006 1 33 . ARG . 7006 1 34 . GLN . 7006 1 35 . ARG . 7006 1 36 . TYR . 7006 1 37 . NH2 . 7006 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . TYR 1 1 7006 1 . PRO 2 2 7006 1 . ILE 3 3 7006 1 . LYS 4 4 7006 1 . PRO 5 5 7006 1 . GLU 6 6 7006 1 . ALA 7 7 7006 1 . PRO 8 8 7006 1 . GLY 9 9 7006 1 . GLU 10 10 7006 1 . ASP 11 11 7006 1 . ALA 12 12 7006 1 . SER 13 13 7006 1 . PRO 14 14 7006 1 . GLU 15 15 7006 1 . GLU 16 16 7006 1 . LEU 17 17 7006 1 . ASN 18 18 7006 1 . ARG 19 19 7006 1 . TYR 20 20 7006 1 . TYR 21 21 7006 1 . ALA 22 22 7006 1 . SER 23 23 7006 1 . LEU 24 24 7006 1 . ARG 25 25 7006 1 . HIS 26 26 7006 1 . TYR 27 27 7006 1 . LEU 28 28 7006 1 . ASN 29 29 7006 1 . LEU 30 30 7006 1 . VAL 31 31 7006 1 . THR 32 32 7006 1 . ARG 33 33 7006 1 . GLN 34 34 7006 1 . ARG 35 35 7006 1 . TYR 36 36 7006 1 . NH2 37 37 7006 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 7006 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $YY . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 7006 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 7006 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $YY . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7006 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 7006 _Chem_comp.ID NH2 _Chem_comp.Provenance . _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-10-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 20 13:59:18 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/H3N/h1H3 InChI InChI 1.02b 7006 NH2 N SMILES ACDLabs 10.04 7006 NH2 [NH2] SMILES CACTVS 3.341 7006 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 7006 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 7006 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 7006 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 7006 NH2 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 7006 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 7006 NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N . N . . N . . N 0 . . . . no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 7006 NH2 HN1 . HN1 . . H . . N 0 . . . . no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 7006 NH2 HN2 . HN2 . . H . . N 0 . . . . no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 7006 NH2 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N HN1 no N 1 . 7006 NH2 2 . SING N HN2 no N 2 . 7006 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 7006 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Peptide YY' . . . 1 $YY . . 1 . . mM . . . . 7006 1 2 NaOH . . . . . . . . . . . . . . . 7006 1 3 HCl . . . . . . . . . . . . . . . 7006 1 4 H2O . . . . . . . 90 . . % . . . . 7006 1 5 D2O . . . . . . . 10 . . % . . . . 7006 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 7006 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 4.6 . pH 7006 1 temperature 298 . K 7006 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 7006 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details 'Delaglio, F.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 7006 1 stop_ save_ save_Pronto3D _Software.Sf_category software _Software.Sf_framecode Pronto3D _Software.Entry_ID 7006 _Software.ID 2 _Software.Name Pronto3D _Software.Version . _Software.Details 'Kjaer, M.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 7006 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 7006 _Software.ID 3 _Software.Name CYANA _Software.Version 1.0 _Software.Details 'Guntert, P.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 7006 3 stop_ save_ save_XPLOR-NIH _Software.Sf_category software _Software.Sf_framecode XPLOR-NIH _Software.Entry_ID 7006 _Software.ID 4 _Software.Name 'X-PLOR NIH' _Software.Version 2.9 _Software.Details 'Schwieters, C.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 7006 4 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 7006 _Software.ID 5 _Software.Name CNS _Software.Version 1.1 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 7006 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 7006 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 7006 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Varian INOVA . 750 . . . 7006 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 7006 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D DQF COSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 7006 1 2 '2D TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 7006 1 3 '2D NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 7006 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 7006 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D DQF COSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 7006 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 7006 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '2D NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 7006 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 7006 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 7006 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 7006 1 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 7006 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 7006 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 PRO HB3 H 1 2.30 . . 2 . . . . . . . . 7006 1 2 . 1 1 2 2 PRO HA H 1 4.55 . . 1 . . . . . . . . 7006 1 3 . 1 1 2 2 PRO HB2 H 1 1.94 . . 2 . . . . . . . . 7006 1 4 . 1 1 2 2 PRO HG2 H 1 1.87 . . 2 . . . . . . . . 7006 1 5 . 1 1 2 2 PRO HD2 H 1 3.21 . . 2 . . . . . . . . 7006 1 6 . 1 1 3 3 ILE H H 1 8.33 . . 1 . . . . . . . . 7006 1 7 . 1 1 3 3 ILE HA H 1 4.18 . . 1 . . . . . . . . 7006 1 8 . 1 1 3 3 ILE HB H 1 1.78 . . 1 . . . . . . . . 7006 1 9 . 1 1 3 3 ILE HG12 H 1 1.21 . . 1 . . . . . . . . 7006 1 10 . 1 1 3 3 ILE HG21 H 1 0.89 . . 1 . . . . . . . . 7006 1 11 . 1 1 3 3 ILE HG22 H 1 0.89 . . 1 . . . . . . . . 7006 1 12 . 1 1 3 3 ILE HG23 H 1 0.89 . . 1 . . . . . . . . 7006 1 13 . 1 1 3 3 ILE HG13 H 1 1.55 . . 1 . . . . . . . . 7006 1 14 . 1 1 4 4 LYS H H 1 8.40 . . 1 . . . . . . . . 7006 1 15 . 1 1 4 4 LYS HA H 1 3.54 . . 1 . . . . . . . . 7006 1 16 . 1 1 4 4 LYS HG3 H 1 1.34 . . 2 . . . . . . . . 7006 1 17 . 1 1 4 4 LYS HG2 H 1 0.91 . . 2 . . . . . . . . 7006 1 18 . 1 1 4 4 LYS HB2 H 1 1.26 . . 2 . . . . . . . . 7006 1 19 . 1 1 5 5 PRO HA H 1 4.40 . . 1 . . . . . . . . 7006 1 20 . 1 1 5 5 PRO HB3 H 1 2.32 . . 2 . . . . . . . . 7006 1 21 . 1 1 5 5 PRO HB2 H 1 1.93 . . 2 . . . . . . . . 7006 1 22 . 1 1 5 5 PRO HG3 H 1 1.82 . . 2 . . . . . . . . 7006 1 23 . 1 1 5 5 PRO HG2 H 1 1.76 . . 2 . . . . . . . . 7006 1 24 . 1 1 5 5 PRO HD2 H 1 3.55 . . 2 . . . . . . . . 7006 1 25 . 1 1 6 6 GLU HA H 1 4.14 . . 1 . . . . . . . . 7006 1 26 . 1 1 6 6 GLU H H 1 8.47 . . 1 . . . . . . . . 7006 1 27 . 1 1 6 6 GLU HG3 H 1 2.31 . . 2 . . . . . . . . 7006 1 28 . 1 1 6 6 GLU HG2 H 1 2.40 . . 2 . . . . . . . . 7006 1 29 . 1 1 6 6 GLU HB2 H 1 2.09 . . 2 . . . . . . . . 7006 1 30 . 1 1 7 7 ALA H H 1 8.34 . . 1 . . . . . . . . 7006 1 31 . 1 1 7 7 ALA HA H 1 3.58 . . 1 . . . . . . . . 7006 1 32 . 1 1 7 7 ALA HB1 H 1 1.11 . . 1 . . . . . . . . 7006 1 33 . 1 1 7 7 ALA HB2 H 1 1.11 . . 1 . . . . . . . . 7006 1 34 . 1 1 7 7 ALA HB3 H 1 1.11 . . 1 . . . . . . . . 7006 1 35 . 1 1 8 8 PRO HB3 H 1 2.10 . . 2 . . . . . . . . 7006 1 36 . 1 1 8 8 PRO HA H 1 4.34 . . 1 . . . . . . . . 7006 1 37 . 1 1 8 8 PRO HB2 H 1 1.77 . . 2 . . . . . . . . 7006 1 38 . 1 1 8 8 PRO HG3 H 1 1.58 . . 2 . . . . . . . . 7006 1 39 . 1 1 8 8 PRO HG2 H 1 1.56 . . 2 . . . . . . . . 7006 1 40 . 1 1 8 8 PRO HD3 H 1 2.77 . . 2 . . . . . . . . 7006 1 41 . 1 1 8 8 PRO HD2 H 1 2.81 . . 2 . . . . . . . . 7006 1 42 . 1 1 9 9 GLY H H 1 8.31 . . 1 . . . . . . . . 7006 1 43 . 1 1 9 9 GLY HA3 H 1 4.07 . . 2 . . . . . . . . 7006 1 44 . 1 1 9 9 GLY HA2 H 1 3.86 . . 2 . . . . . . . . 7006 1 45 . 1 1 10 10 GLU HA H 1 4.05 . . 1 . . . . . . . . 7006 1 46 . 1 1 10 10 GLU H H 1 8.50 . . 1 . . . . . . . . 7006 1 47 . 1 1 10 10 GLU HB3 H 1 2.03 . . 2 . . . . . . . . 7006 1 48 . 1 1 10 10 GLU HB2 H 1 1.96 . . 2 . . . . . . . . 7006 1 49 . 1 1 10 10 GLU HG3 H 1 2.32 . . 2 . . . . . . . . 7006 1 50 . 1 1 11 11 ASP HA H 1 4.62 . . 1 . . . . . . . . 7006 1 51 . 1 1 11 11 ASP H H 1 8.52 . . 1 . . . . . . . . 7006 1 52 . 1 1 11 11 ASP HB2 H 1 2.71 . . 2 . . . . . . . . 7006 1 53 . 1 1 12 12 ALA H H 1 7.30 . . 1 . . . . . . . . 7006 1 54 . 1 1 12 12 ALA HA H 1 4.23 . . 1 . . . . . . . . 7006 1 55 . 1 1 12 12 ALA HB1 H 1 1.33 . . 1 . . . . . . . . 7006 1 56 . 1 1 12 12 ALA HB2 H 1 1.33 . . 1 . . . . . . . . 7006 1 57 . 1 1 12 12 ALA HB3 H 1 1.33 . . 1 . . . . . . . . 7006 1 58 . 1 1 13 13 SER HA H 1 4.56 . . 1 . . . . . . . . 7006 1 59 . 1 1 13 13 SER H H 1 8.06 . . 1 . . . . . . . . 7006 1 60 . 1 1 13 13 SER HB3 H 1 3.11 . . 2 . . . . . . . . 7006 1 61 . 1 1 13 13 SER HB2 H 1 2.88 . . 2 . . . . . . . . 7006 1 62 . 1 1 14 14 PRO HA H 1 4.25 . . 1 . . . . . . . . 7006 1 63 . 1 1 14 14 PRO HB3 H 1 2.41 . . 2 . . . . . . . . 7006 1 64 . 1 1 14 14 PRO HG3 H 1 2.04 . . 2 . . . . . . . . 7006 1 65 . 1 1 14 14 PRO HG2 H 1 2.21 . . 2 . . . . . . . . 7006 1 66 . 1 1 14 14 PRO HD3 H 1 3.94 . . 2 . . . . . . . . 7006 1 67 . 1 1 14 14 PRO HD2 H 1 3.91 . . 2 . . . . . . . . 7006 1 68 . 1 1 15 15 GLU H H 1 8.47 . . 1 . . . . . . . . 7006 1 69 . 1 1 15 15 GLU HA H 1 4.22 . . 1 . . . . . . . . 7006 1 70 . 1 1 15 15 GLU HB3 H 1 1.94 . . 2 . . . . . . . . 7006 1 71 . 1 1 15 15 GLU HB2 H 1 1.83 . . 2 . . . . . . . . 7006 1 72 . 1 1 15 15 GLU HG3 H 1 2.31 . . 1 . . . . . . . . 7006 1 73 . 1 1 15 15 GLU HG2 H 1 2.31 . . 1 . . . . . . . . 7006 1 74 . 1 1 16 16 GLU HA H 1 3.99 . . 1 . . . . . . . . 7006 1 75 . 1 1 16 16 GLU H H 1 7.87 . . 1 . . . . . . . . 7006 1 76 . 1 1 16 16 GLU HB3 H 1 2.27 . . 2 . . . . . . . . 7006 1 77 . 1 1 16 16 GLU HB2 H 1 1.99 . . 2 . . . . . . . . 7006 1 78 . 1 1 17 17 LEU H H 1 8.40 . . 1 . . . . . . . . 7006 1 79 . 1 1 17 17 LEU HA H 1 3.95 . . 1 . . . . . . . . 7006 1 80 . 1 1 17 17 LEU HB2 H 1 1.83 . . 2 . . . . . . . . 7006 1 81 . 1 1 17 17 LEU HB3 H 1 1.55 . . 2 . . . . . . . . 7006 1 82 . 1 1 17 17 LEU HD11 H 1 0.86 . . 2 . . . . . . . . 7006 1 83 . 1 1 17 17 LEU HD12 H 1 0.86 . . 2 . . . . . . . . 7006 1 84 . 1 1 17 17 LEU HD13 H 1 0.86 . . 2 . . . . . . . . 7006 1 85 . 1 1 17 17 LEU HD21 H 1 0.82 . . 2 . . . . . . . . 7006 1 86 . 1 1 17 17 LEU HD22 H 1 0.82 . . 2 . . . . . . . . 7006 1 87 . 1 1 17 17 LEU HD23 H 1 0.82 . . 2 . . . . . . . . 7006 1 88 . 1 1 18 18 ASN H H 1 8.40 . . 1 . . . . . . . . 7006 1 89 . 1 1 18 18 ASN HA H 1 4.56 . . 1 . . . . . . . . 7006 1 90 . 1 1 18 18 ASN HB3 H 1 2.94 . . 2 . . . . . . . . 7006 1 91 . 1 1 18 18 ASN HB2 H 1 2.87 . . 2 . . . . . . . . 7006 1 92 . 1 1 18 18 ASN HD21 H 1 7.66 . . 1 . . . . . . . . 7006 1 93 . 1 1 18 18 ASN HD22 H 1 6.94 . . 1 . . . . . . . . 7006 1 94 . 1 1 19 19 ARG H H 1 8.00 . . 1 . . . . . . . . 7006 1 95 . 1 1 19 19 ARG HA H 1 4.13 . . 1 . . . . . . . . 7006 1 96 . 1 1 19 19 ARG HB2 H 1 1.98 . . 2 . . . . . . . . 7006 1 97 . 1 1 19 19 ARG HB3 H 1 1.93 . . 2 . . . . . . . . 7006 1 98 . 1 1 19 19 ARG HG2 H 1 1.62 . . 2 . . . . . . . . 7006 1 99 . 1 1 19 19 ARG HD2 H 1 3.27 . . 2 . . . . . . . . 7006 1 100 . 1 1 19 19 ARG HD3 H 1 3.21 . . 2 . . . . . . . . 7006 1 101 . 1 1 19 19 ARG HE H 1 7.47 . . 1 . . . . . . . . 7006 1 102 . 1 1 19 19 ARG HG3 H 1 1.85 . . 2 . . . . . . . . 7006 1 103 . 1 1 20 20 TYR H H 1 8.07 . . 1 . . . . . . . . 7006 1 104 . 1 1 20 20 TYR HA H 1 4.38 . . 1 . . . . . . . . 7006 1 105 . 1 1 20 20 TYR HB3 H 1 3.18 . . 2 . . . . . . . . 7006 1 106 . 1 1 20 20 TYR HB2 H 1 3.00 . . 2 . . . . . . . . 7006 1 107 . 1 1 20 20 TYR HD1 H 1 6.71 . . 3 . . . . . . . . 7006 1 108 . 1 1 20 20 TYR HE1 H 1 6.51 . . 3 . . . . . . . . 7006 1 109 . 1 1 21 21 TYR H H 1 8.72 . . 1 . . . . . . . . 7006 1 110 . 1 1 21 21 TYR HA H 1 4.00 . . 1 . . . . . . . . 7006 1 111 . 1 1 21 21 TYR HB3 H 1 3.12 . . 2 . . . . . . . . 7006 1 112 . 1 1 21 21 TYR HB2 H 1 3.00 . . 2 . . . . . . . . 7006 1 113 . 1 1 21 21 TYR HE1 H 1 6.86 . . 3 . . . . . . . . 7006 1 114 . 1 1 21 21 TYR HD1 H 1 7.12 . . 3 . . . . . . . . 7006 1 115 . 1 1 22 22 ALA H H 1 8.00 . . 1 . . . . . . . . 7006 1 116 . 1 1 22 22 ALA HA H 1 4.13 . . 1 . . . . . . . . 7006 1 117 . 1 1 22 22 ALA HB1 H 1 1.54 . . 1 . . . . . . . . 7006 1 118 . 1 1 22 22 ALA HB2 H 1 1.54 . . 1 . . . . . . . . 7006 1 119 . 1 1 22 22 ALA HB3 H 1 1.54 . . 1 . . . . . . . . 7006 1 120 . 1 1 23 23 SER H H 1 8.23 . . 1 . . . . . . . . 7006 1 121 . 1 1 23 23 SER HA H 1 4.34 . . 1 . . . . . . . . 7006 1 122 . 1 1 23 23 SER HB3 H 1 4.08 . . 2 . . . . . . . . 7006 1 123 . 1 1 23 23 SER HB2 H 1 3.97 . . 2 . . . . . . . . 7006 1 124 . 1 1 24 24 LEU H H 1 8.79 . . 1 . . . . . . . . 7006 1 125 . 1 1 24 24 LEU HA H 1 4.03 . . 1 . . . . . . . . 7006 1 126 . 1 1 24 24 LEU HB3 H 1 1.65 . . 2 . . . . . . . . 7006 1 127 . 1 1 24 24 LEU HB2 H 1 1.13 . . 2 . . . . . . . . 7006 1 128 . 1 1 24 24 LEU HG H 1 1.50 . . 1 . . . . . . . . 7006 1 129 . 1 1 24 24 LEU HD11 H 1 0.87 . . 2 . . . . . . . . 7006 1 130 . 1 1 24 24 LEU HD12 H 1 0.87 . . 2 . . . . . . . . 7006 1 131 . 1 1 24 24 LEU HD13 H 1 0.87 . . 2 . . . . . . . . 7006 1 132 . 1 1 25 25 ARG H H 1 8.10 . . 1 . . . . . . . . 7006 1 133 . 1 1 25 25 ARG HA H 1 3.96 . . 1 . . . . . . . . 7006 1 134 . 1 1 25 25 ARG HB2 H 1 1.89 . . 2 . . . . . . . . 7006 1 135 . 1 1 25 25 ARG HG2 H 1 1.75 . . 2 . . . . . . . . 7006 1 136 . 1 1 25 25 ARG HG3 H 1 1.58 . . 2 . . . . . . . . 7006 1 137 . 1 1 25 25 ARG HD2 H 1 3.14 . . 2 . . . . . . . . 7006 1 138 . 1 1 26 26 HIS H H 1 7.87 . . 1 . . . . . . . . 7006 1 139 . 1 1 26 26 HIS HA H 1 4.44 . . 1 . . . . . . . . 7006 1 140 . 1 1 26 26 HIS HB3 H 1 3.38 . . 2 . . . . . . . . 7006 1 141 . 1 1 26 26 HIS HB2 H 1 3.30 . . 2 . . . . . . . . 7006 1 142 . 1 1 27 27 TYR H H 1 8.18 . . 1 . . . . . . . . 7006 1 143 . 1 1 27 27 TYR HA H 1 4.13 . . 1 . . . . . . . . 7006 1 144 . 1 1 27 27 TYR HB2 H 1 3.21 . . 2 . . . . . . . . 7006 1 145 . 1 1 27 27 TYR HD1 H 1 7.00 . . 3 . . . . . . . . 7006 1 146 . 1 1 27 27 TYR HE1 H 1 6.68 . . 3 . . . . . . . . 7006 1 147 . 1 1 28 28 LEU H H 1 8.60 . . 1 . . . . . . . . 7006 1 148 . 1 1 28 28 LEU HA H 1 3.85 . . 1 . . . . . . . . 7006 1 149 . 1 1 28 28 LEU HB2 H 1 1.79 . . 2 . . . . . . . . 7006 1 150 . 1 1 28 28 LEU HB3 H 1 1.45 . . 2 . . . . . . . . 7006 1 151 . 1 1 28 28 LEU HG H 1 1.86 . . 1 . . . . . . . . 7006 1 152 . 1 1 28 28 LEU HD11 H 1 0.88 . . 2 . . . . . . . . 7006 1 153 . 1 1 28 28 LEU HD12 H 1 0.88 . . 2 . . . . . . . . 7006 1 154 . 1 1 28 28 LEU HD13 H 1 0.88 . . 2 . . . . . . . . 7006 1 155 . 1 1 29 29 ASN H H 1 7.98 . . 1 . . . . . . . . 7006 1 156 . 1 1 29 29 ASN HA H 1 4.45 . . 1 . . . . . . . . 7006 1 157 . 1 1 29 29 ASN HB3 H 1 2.88 . . 2 . . . . . . . . 7006 1 158 . 1 1 29 29 ASN HB2 H 1 2.81 . . 2 . . . . . . . . 7006 1 159 . 1 1 29 29 ASN HD21 H 1 7.58 . . 1 . . . . . . . . 7006 1 160 . 1 1 29 29 ASN HD22 H 1 6.89 . . 1 . . . . . . . . 7006 1 161 . 1 1 30 30 LEU HA H 1 4.10 . . 1 . . . . . . . . 7006 1 162 . 1 1 30 30 LEU H H 1 7.72 . . 1 . . . . . . . . 7006 1 163 . 1 1 30 30 LEU HB3 H 1 1.40 . . 2 . . . . . . . . 7006 1 164 . 1 1 30 30 LEU HB2 H 1 1.72 . . 2 . . . . . . . . 7006 1 165 . 1 1 30 30 LEU HG H 1 1.52 . . 1 . . . . . . . . 7006 1 166 . 1 1 30 30 LEU HD11 H 1 0.76 . . 2 . . . . . . . . 7006 1 167 . 1 1 30 30 LEU HD12 H 1 0.76 . . 2 . . . . . . . . 7006 1 168 . 1 1 30 30 LEU HD13 H 1 0.76 . . 2 . . . . . . . . 7006 1 169 . 1 1 31 31 VAL H H 1 7.88 . . 1 . . . . . . . . 7006 1 170 . 1 1 31 31 VAL HA H 1 3.87 . . 1 . . . . . . . . 7006 1 171 . 1 1 31 31 VAL HB H 1 1.96 . . 1 . . . . . . . . 7006 1 172 . 1 1 31 31 VAL HG11 H 1 0.68 . . 1 . . . . . . . . 7006 1 173 . 1 1 31 31 VAL HG12 H 1 0.68 . . 1 . . . . . . . . 7006 1 174 . 1 1 31 31 VAL HG13 H 1 0.68 . . 1 . . . . . . . . 7006 1 175 . 1 1 31 31 VAL HG21 H 1 0.62 . . 1 . . . . . . . . 7006 1 176 . 1 1 31 31 VAL HG22 H 1 0.62 . . 1 . . . . . . . . 7006 1 177 . 1 1 31 31 VAL HG23 H 1 0.62 . . 1 . . . . . . . . 7006 1 178 . 1 1 32 32 THR H H 1 7.75 . . 1 . . . . . . . . 7006 1 179 . 1 1 32 32 THR HA H 1 4.18 . . 1 . . . . . . . . 7006 1 180 . 1 1 32 32 THR HB H 1 4.25 . . 1 . . . . . . . . 7006 1 181 . 1 1 32 32 THR HG21 H 1 1.22 . . 1 . . . . . . . . 7006 1 182 . 1 1 32 32 THR HG22 H 1 1.22 . . 1 . . . . . . . . 7006 1 183 . 1 1 32 32 THR HG23 H 1 1.22 . . 1 . . . . . . . . 7006 1 184 . 1 1 33 33 ARG H H 1 7.91 . . 1 . . . . . . . . 7006 1 185 . 1 1 33 33 ARG HA H 1 4.23 . . 1 . . . . . . . . 7006 1 186 . 1 1 33 33 ARG HB2 H 1 1.88 . . 2 . . . . . . . . 7006 1 187 . 1 1 33 33 ARG HD2 H 1 3.16 . . 2 . . . . . . . . 7006 1 188 . 1 1 33 33 ARG HB3 H 1 1.81 . . 2 . . . . . . . . 7006 1 189 . 1 1 34 34 GLN HB3 H 1 2.03 . . 2 . . . . . . . . 7006 1 190 . 1 1 34 34 GLN HB2 H 1 1.97 . . 2 . . . . . . . . 7006 1 191 . 1 1 34 34 GLN H H 1 8.10 . . 1 . . . . . . . . 7006 1 192 . 1 1 34 34 GLN HA H 1 4.20 . . 1 . . . . . . . . 7006 1 193 . 1 1 35 35 ARG HA H 1 4.19 . . 1 . . . . . . . . 7006 1 194 . 1 1 35 35 ARG H H 1 8.13 . . 1 . . . . . . . . 7006 1 195 . 1 1 35 35 ARG HB2 H 1 1.67 . . 2 . . . . . . . . 7006 1 196 . 1 1 35 35 ARG HG2 H 1 1.47 . . 2 . . . . . . . . 7006 1 197 . 1 1 35 35 ARG HG3 H 1 1.39 . . 2 . . . . . . . . 7006 1 198 . 1 1 35 35 ARG HD2 H 1 3.09 . . 2 . . . . . . . . 7006 1 199 . 1 1 35 35 ARG HE H 1 7.12 . . 1 . . . . . . . . 7006 1 stop_ save_