data_25928 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25928 _Entry.Title ; NMR solution structure of vitamin B12 conjugates of PYY3-36 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-09-15 _Entry.Accession_date 2016-09-15 _Entry.Last_release_date 2016-09-15 _Entry.Original_release_date 2016-09-15 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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.ORCID _Entry_author.Entry_ID 1 R. Doyle . P. . . 25928 2 K. Henry . E. . . 25928 3 C. Roth . L. . . 25928 4 D. Kerwood . J . . 25928 5 D. Allis . G. . . 25928 6 G. Holz . G. . . 25928 7 J. Zubieta . . . . 25928 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25928 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID helix . 25928 'vitamin-peptide conjugate' . 25928 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25928 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 214 25928 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 . . 2016-09-15 . original BMRB . 25928 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2NA5 'BMRB Entry Tracking System' 25928 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 25928 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 27027248 _Citation.Full_citation . _Citation.Title ; Solution Structure and Constrained Molecular Dynamics Study of Vitamin B12 Conjugates of the Anorectic Peptide PYY(3-36) ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev ChemMedChem _Citation.Journal_name_full . _Citation.Journal_volume 11 _Citation.Journal_issue 9 _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 1015 _Citation.Page_last 1021 _Citation.Year 2016 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Kelly Henry . E. . . 25928 1 2 Deborah Kerwood . J. . . 25928 1 3 Damian Allis . G. . . 25928 1 4 Jayme Workinger . L. . . 25928 1 5 Ron Bonaccorso . L. . . 25928 1 6 George Holz . G. . . 25928 1 7 Christian Roth . L. . . 25928 1 8 Jon Zubieta . A. . . 25928 1 9 Robert Doyle . P. . . 25928 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25928 _Assembly.ID 1 _Assembly.Name 'vitamin B12 conjugate of PYY3-36' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . 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 'vitamin B12 conjugate of PYY3-36' 1 $vitamin_B12_conjugate_of_PYY3-36 A . yes native no no . . . 25928 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_vitamin_B12_conjugate_of_PYY3-36 _Entity.Sf_category entity _Entity.Sf_framecode vitamin_B12_conjugate_of_PYY3-36 _Entity.Entry_ID 25928 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name vitamin_B12_conjugate_of_PYY3-36 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; IXPEAPGEDASPEELNRYYA SLRHYLNLVVTRQRY ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 35 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4007.475 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 3 ILE . 25928 1 2 4 LCT . 25928 1 3 6 PRO . 25928 1 4 7 GLU . 25928 1 5 8 ALA . 25928 1 6 9 PRO . 25928 1 7 10 GLY . 25928 1 8 11 GLU . 25928 1 9 12 ASP . 25928 1 10 13 ALA . 25928 1 11 14 SER . 25928 1 12 15 PRO . 25928 1 13 16 GLU . 25928 1 14 17 GLU . 25928 1 15 18 LEU . 25928 1 16 19 ASN . 25928 1 17 20 ARG . 25928 1 18 21 TYR . 25928 1 19 22 TYR . 25928 1 20 23 ALA . 25928 1 21 24 SER . 25928 1 22 25 LEU . 25928 1 23 26 ARG . 25928 1 24 27 HIS . 25928 1 25 28 TYR . 25928 1 26 29 LEU . 25928 1 27 30 ASN . 25928 1 28 31 LEU . 25928 1 29 32 VAL . 25928 1 30 33 VAL . 25928 1 31 34 THR . 25928 1 32 35 ARG . 25928 1 33 36 GLN . 25928 1 34 37 ARG . 25928 1 35 38 TYR . 25928 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 . ILE 1 1 25928 1 . LCT 2 2 25928 1 . PRO 3 3 25928 1 . GLU 4 4 25928 1 . ALA 5 5 25928 1 . PRO 6 6 25928 1 . GLY 7 7 25928 1 . GLU 8 8 25928 1 . ASP 9 9 25928 1 . ALA 10 10 25928 1 . SER 11 11 25928 1 . PRO 12 12 25928 1 . GLU 13 13 25928 1 . GLU 14 14 25928 1 . LEU 15 15 25928 1 . ASN 16 16 25928 1 . ARG 17 17 25928 1 . TYR 18 18 25928 1 . TYR 19 19 25928 1 . ALA 20 20 25928 1 . SER 21 21 25928 1 . LEU 22 22 25928 1 . ARG 23 23 25928 1 . HIS 24 24 25928 1 . TYR 25 25 25928 1 . LEU 26 26 25928 1 . ASN 27 27 25928 1 . LEU 28 28 25928 1 . VAL 29 29 25928 1 . VAL 30 30 25928 1 . THR 31 31 25928 1 . ARG 32 32 25928 1 . GLN 33 33 25928 1 . ARG 34 34 25928 1 . TYR 35 35 25928 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 25928 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $vitamin_B12_conjugate_of_PYY3-36 . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . 25928 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 25928 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $vitamin_B12_conjugate_of_PYY3-36 . 'chemical synthesis' . . . . . . . . . . . . . . . . 25928 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_LCT _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_LCT _Chem_comp.Entry_ID 25928 _Chem_comp.ID LCT _Chem_comp.Provenance PDB _Chem_comp.Name N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code LCT _Chem_comp.PDB_code LCT _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2014-11-01 _Chem_comp.Modified_date 2014-11-01 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code LCT _Chem_comp.Number_atoms_all 26 _Chem_comp.Number_atoms_nh 18 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C10H8N4O3S/c1-6(15)11-10-13-12-9(18-10)7-2-4-8(5-3-7)14(16)17/h2-5H,1H3,(H,11,13,15) _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 yes _Chem_comp.Formula 'C10 H8 N4 O3 S' _Chem_comp.Formula_weight 264.261 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 3WIK _Chem_comp.Processing_site PDBJ _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _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 CC(=O)Nc1nnc(s1)c2ccc(cc2)[N+](=O)[O-] SMILES 'OpenEye OEToolkits' 1.7.6 25928 LCT CC(=O)Nc1nnc(s1)c2ccc(cc2)[N+](=O)[O-] SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 25928 LCT CC(=O)Nc1sc(nn1)c2ccc(cc2)[N+]([O-])=O SMILES CACTVS 3.385 25928 LCT CC(=O)Nc1sc(nn1)c2ccc(cc2)[N+]([O-])=O SMILES_CANONICAL CACTVS 3.385 25928 LCT InChI=1S/C10H8N4O3S/c1-6(15)11-10-13-12-9(18-10)7-2-4-8(5-3-7)14(16)17/h2-5H,1H3,(H,11,13,15) InChI InChI 1.03 25928 LCT KTJUGKNFZGGFIC-UHFFFAOYSA-N InChIKey InChI 1.03 25928 LCT O=C(Nc1nnc(s1)c2ccc([N+]([O-])=O)cc2)C SMILES ACDLabs 12.01 25928 LCT 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 N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide 'SYSTEMATIC NAME' ACDLabs 12.01 25928 LCT N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]ethanamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 25928 LCT 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 C1 C1 C1 C1 . C . . N 0 . . . 1 yes no . . . . -11.289 . 3.646 . -12.105 . -3.092 1.138 -0.002 1 . 25928 LCT C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . -11.885 . 3.335 . -13.341 . -3.789 -0.057 -0.001 2 . 25928 LCT C3 C3 C3 C3 . C . . N 0 . . . 1 yes no . . . . -12.327 . 4.405 . -14.164 . -3.109 -1.262 0.001 3 . 25928 LCT C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . -12.173 . 5.759 . -13.808 . -1.729 -1.278 0.001 4 . 25928 LCT C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . -11.578 . 6.078 . -12.583 . -1.020 -0.076 -0.001 5 . 25928 LCT C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . -11.138 . 5.009 . -11.739 . -1.713 1.136 -0.002 6 . 25928 LCT O34 O34 O34 O34 . O . . N 0 . . . 1 no no . . . . -10.526 . 9.671 . -7.998 . 4.925 -1.387 -0.000 7 . 25928 LCT C32 C32 C32 C32 . C . . N 0 . . . 1 no no . . . . -10.201 . 10.605 . -8.700 . 5.191 -0.203 -0.001 8 . 25928 LCT C36 C36 C36 C36 . C . . N 0 . . . 1 no no . . . . -9.612 . 11.863 . -8.107 . 6.630 0.245 -0.002 9 . 25928 LCT N30 N30 N30 N30 . N . . N 0 . . . 1 no no . . . . -10.347 . 10.611 . -10.033 . 4.201 0.711 -0.002 10 . 25928 LCT C22 C22 C22 C22 . C . . N 0 . . . 1 yes no . . . . -10.822 . 9.648 . -10.910 . 2.874 0.298 -0.001 11 . 25928 LCT N23 N23 N23 N23 . N . . N 0 . . . 1 yes no . . . . -11.398 . 9.858 . -12.110 . 2.467 -0.937 0.001 12 . 25928 LCT N24 N24 N24 N24 . N . . N 0 . . . 1 yes no . . . . -11.766 . 8.630 . -12.881 . 1.221 -1.144 0.001 13 . 25928 LCT S21 S21 S21 S21 . S . . N 0 . . . 1 yes no . . . . -10.749 . 7.999 . -10.833 . 1.509 1.331 0.005 14 . 25928 LCT C19 C19 C19 C19 . C . . N 0 . . . 1 yes no . . . . -11.449 . 7.454 . -12.270 . 0.458 -0.086 -0.001 15 . 25928 LCT N13 N13 N13 N13 . N . . N 1 . . . 1 no no . . . . -12.119 . 1.999 . -13.795 . -5.269 -0.047 -0.001 16 . 25928 LCT O15 O15 O15 O15 . O . . N -1 . . . 1 no no . . . . -13.002 . 1.814 . -14.654 . -5.871 1.012 -0.002 17 . 25928 LCT O17 O17 O17 O17 . O . . N 0 . . . 1 no no . . . . -11.521 . 1.015 . -13.317 . -5.885 -1.098 0.001 18 . 25928 LCT H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . -10.952 . 2.860 . -11.445 . -3.630 2.075 -0.007 19 . 25928 LCT H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . -12.802 . 4.170 . -15.105 . -3.658 -2.191 0.003 20 . 25928 LCT H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . -12.510 . 6.541 . -14.472 . -1.199 -2.219 0.002 21 . 25928 LCT H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . -10.676 . 5.247 . -10.792 . -1.170 2.070 -0.004 22 . 25928 LCT H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . -9.548 . 11.759 . -7.014 . 6.977 0.352 -1.030 23 . 25928 LCT H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . -8.605 . 12.026 . -8.519 . 6.713 1.203 0.511 24 . 25928 LCT H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . -10.253 . 12.721 . -8.357 . 7.242 -0.496 0.512 25 . 25928 LCT H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . -10.062 . 11.463 . -10.473 . 4.414 1.657 -0.003 26 . 25928 LCT 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 . DOUB C1 C2 yes N 1 . 25928 LCT 2 . SING C1 C6 yes N 2 . 25928 LCT 3 . SING C2 C3 yes N 3 . 25928 LCT 4 . SING C2 N13 no N 4 . 25928 LCT 5 . DOUB C3 C4 yes N 5 . 25928 LCT 6 . SING C4 C5 yes N 6 . 25928 LCT 7 . DOUB C5 C6 yes N 7 . 25928 LCT 8 . SING C5 C19 no N 8 . 25928 LCT 9 . DOUB O34 C32 no N 9 . 25928 LCT 10 . SING C32 C36 no N 10 . 25928 LCT 11 . SING C32 N30 no N 11 . 25928 LCT 12 . SING N30 C22 no N 12 . 25928 LCT 13 . DOUB C22 N23 yes N 13 . 25928 LCT 14 . SING C22 S21 yes N 14 . 25928 LCT 15 . SING N23 N24 yes N 15 . 25928 LCT 16 . DOUB N24 C19 yes N 16 . 25928 LCT 17 . SING S21 C19 yes N 17 . 25928 LCT 18 . SING N13 O15 no N 18 . 25928 LCT 19 . DOUB N13 O17 no N 19 . 25928 LCT 20 . SING C1 H1 no N 20 . 25928 LCT 21 . SING C3 H2 no N 21 . 25928 LCT 22 . SING C4 H3 no N 22 . 25928 LCT 23 . SING C6 H4 no N 23 . 25928 LCT 24 . SING C36 H5 no N 24 . 25928 LCT 25 . SING C36 H6 no N 25 . 25928 LCT 26 . SING C36 H7 no N 26 . 25928 LCT 27 . SING N30 H8 no N 27 . 25928 LCT stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25928 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '90% H2O, 10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O, 10% D2O' _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 'vitamin B12 conjugate of PYY3-36' 'natural abundance' . . 1 $vitamin_B12_conjugate_of_PYY3-36 . . 1 . . mM .2 . . . 25928 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25928 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25928 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 25928 _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 5.5 .1 pH 25928 1 temperature 273 . K 25928 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25928 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 1.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25928 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25928 1 'chemical shift calculation' 25928 1 collection 25928 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25928 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25928 _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 spectrometer_1 Bruker DRX . 500 . 1 $citations 25928 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 25928 _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 NOESY no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25928 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25928 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25928 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25928 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.769 internal direct 1 . . . . . 25928 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_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25928 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _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 NOESY . . . 25928 1 2 '2D 1H-1H TOCSY' . . . 25928 1 3 '2D DQF-COSY' . . . 25928 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 1 1 ILE HA H 1 3.89 0.02 . 1 . . . A 3 ILE HA . 25928 1 2 . 1 1 1 1 ILE HB H 1 1.94 0.02 . 1 . . . A 3 ILE HB . 25928 1 3 . 1 1 1 1 ILE HG12 H 1 1.19 0.02 . 2 . . . A 3 ILE HG12 . 25928 1 4 . 1 1 1 1 ILE HG13 H 1 1.47 0.02 . 2 . . . A 3 ILE HG13 . 25928 1 5 . 1 1 1 1 ILE HG21 H 1 0.97 0.02 . 1 . . . A 3 ILE HG21 . 25928 1 6 . 1 1 1 1 ILE HG22 H 1 0.97 0.02 . 1 . . . A 3 ILE HG22 . 25928 1 7 . 1 1 1 1 ILE HG23 H 1 0.97 0.02 . 1 . . . A 3 ILE HG23 . 25928 1 8 . 1 1 1 1 ILE HD11 H 1 0.87 0.02 . 1 . . . A 3 ILE HD11 . 25928 1 9 . 1 1 1 1 ILE HD12 H 1 0.87 0.02 . 1 . . . A 3 ILE HD12 . 25928 1 10 . 1 1 1 1 ILE HD13 H 1 0.87 0.02 . 1 . . . A 3 ILE HD13 . 25928 1 11 . 1 1 3 3 PRO HA H 1 4.38 0.02 . 1 . . . A 6 PRO HA . 25928 1 12 . 1 1 3 3 PRO HB2 H 1 2.31 0.02 . 2 . . . A 6 PRO HB2 . 25928 1 13 . 1 1 3 3 PRO HB3 H 1 2.31 0.02 . 2 . . . A 6 PRO HB3 . 25928 1 14 . 1 1 3 3 PRO HG2 H 1 1.88 0.02 . 2 . . . A 6 PRO HG2 . 25928 1 15 . 1 1 3 3 PRO HG3 H 1 1.88 0.02 . 2 . . . A 6 PRO HG3 . 25928 1 16 . 1 1 3 3 PRO HD2 H 1 3.33 0.02 . 2 . . . A 6 PRO HD2 . 25928 1 17 . 1 1 3 3 PRO HD3 H 1 3.56 0.02 . 2 . . . A 6 PRO HD3 . 25928 1 18 . 1 1 4 4 GLU H H 1 8.35 0.02 . 1 . . . A 7 GLU H . 25928 1 19 . 1 1 4 4 GLU HA H 1 4.26 0.02 . 1 . . . A 7 GLU HA . 25928 1 20 . 1 1 4 4 GLU HB2 H 1 1.99 0.02 . 2 . . . A 7 GLU HB2 . 25928 1 21 . 1 1 4 4 GLU HB3 H 1 1.88 0.02 . 2 . . . A 7 GLU HB3 . 25928 1 22 . 1 1 4 4 GLU HG2 H 1 2.42 0.02 . 2 . . . A 7 GLU HG2 . 25928 1 23 . 1 1 4 4 GLU HG3 H 1 2.42 0.02 . 2 . . . A 7 GLU HG3 . 25928 1 24 . 1 1 5 5 ALA H H 1 8.32 0.02 . 1 . . . A 8 ALA H . 25928 1 25 . 1 1 5 5 ALA HA H 1 3.70 0.02 . 1 . . . A 8 ALA HA . 25928 1 26 . 1 1 5 5 ALA HB1 H 1 1.14 0.02 . 1 . . . A 8 ALA HB1 . 25928 1 27 . 1 1 5 5 ALA HB2 H 1 1.14 0.02 . 1 . . . A 8 ALA HB2 . 25928 1 28 . 1 1 5 5 ALA HB3 H 1 1.14 0.02 . 1 . . . A 8 ALA HB3 . 25928 1 29 . 1 1 6 6 PRO HA H 1 4.30 0.02 . 1 . . . A 9 PRO HA . 25928 1 30 . 1 1 6 6 PRO HB2 H 1 1.77 0.02 . 2 . . . A 9 PRO HB2 . 25928 1 31 . 1 1 6 6 PRO HB3 H 1 2.11 0.02 . 2 . . . A 9 PRO HB3 . 25928 1 32 . 1 1 6 6 PRO HG2 H 1 1.67 0.02 . 2 . . . A 9 PRO HG2 . 25928 1 33 . 1 1 6 6 PRO HG3 H 1 1.67 0.02 . 2 . . . A 9 PRO HG3 . 25928 1 34 . 1 1 6 6 PRO HD2 H 1 2.97 0.02 . 2 . . . A 9 PRO HD2 . 25928 1 35 . 1 1 6 6 PRO HD3 H 1 2.97 0.02 . 2 . . . A 9 PRO HD3 . 25928 1 36 . 1 1 7 7 GLY H H 1 8.22 0.02 . 1 . . . A 10 GLY H . 25928 1 37 . 1 1 7 7 GLY HA2 H 1 3.90 0.02 . 2 . . . A 10 GLY HA2 . 25928 1 38 . 1 1 7 7 GLY HA3 H 1 3.98 0.02 . 2 . . . A 10 GLY HA3 . 25928 1 39 . 1 1 8 8 GLU H H 1 8.33 0.02 . 1 . . . A 11 GLU H . 25928 1 40 . 1 1 8 8 GLU HA H 1 4.13 0.02 . 1 . . . A 11 GLU HA . 25928 1 41 . 1 1 8 8 GLU HB2 H 1 2.02 0.02 . 2 . . . A 11 GLU HB2 . 25928 1 42 . 1 1 8 8 GLU HB3 H 1 2.02 0.02 . 2 . . . A 11 GLU HB3 . 25928 1 43 . 1 1 8 8 GLU HG2 H 1 2.42 0.02 . 2 . . . A 11 GLU HG2 . 25928 1 44 . 1 1 8 8 GLU HG3 H 1 2.42 0.02 . 2 . . . A 11 GLU HG3 . 25928 1 45 . 1 1 9 9 ASP H H 1 8.56 0.02 . 1 . . . A 12 ASP H . 25928 1 46 . 1 1 9 9 ASP HA H 1 4.66 0.02 . 1 . . . A 12 ASP HA . 25928 1 47 . 1 1 9 9 ASP HB2 H 1 2.78 0.02 . 2 . . . A 12 ASP HB2 . 25928 1 48 . 1 1 9 9 ASP HB3 H 1 2.87 0.02 . 2 . . . A 12 ASP HB3 . 25928 1 49 . 1 1 10 10 ALA H H 1 7.51 0.02 . 1 . . . A 13 ALA H . 25928 1 50 . 1 1 10 10 ALA HA H 1 4.20 0.02 . 1 . . . A 13 ALA HA . 25928 1 51 . 1 1 10 10 ALA HB1 H 1 1.32 0.02 . 1 . . . A 13 ALA HB1 . 25928 1 52 . 1 1 10 10 ALA HB2 H 1 1.32 0.02 . 1 . . . A 13 ALA HB2 . 25928 1 53 . 1 1 10 10 ALA HB3 H 1 1.32 0.02 . 1 . . . A 13 ALA HB3 . 25928 1 54 . 1 1 11 11 SER H H 1 8.31 0.02 . 1 . . . A 14 SER H . 25928 1 55 . 1 1 11 11 SER HA H 1 4.74 0.02 . 1 . . . A 14 SER HA . 25928 1 56 . 1 1 11 11 SER HB2 H 1 4.02 0.02 . 2 . . . A 14 SER HB2 . 25928 1 57 . 1 1 11 11 SER HB3 H 1 4.34 0.02 . 2 . . . A 14 SER HB3 . 25928 1 58 . 1 1 12 12 PRO HA H 1 4.28 0.02 . 1 . . . A 15 PRO HA . 25928 1 59 . 1 1 12 12 PRO HB2 H 1 2.41 0.02 . 2 . . . A 15 PRO HB2 . 25928 1 60 . 1 1 12 12 PRO HB3 H 1 1.96 0.02 . 2 . . . A 15 PRO HB3 . 25928 1 61 . 1 1 12 12 PRO HG2 H 1 2.19 0.02 . 2 . . . A 15 PRO HG2 . 25928 1 62 . 1 1 12 12 PRO HG3 H 1 2.19 0.02 . 2 . . . A 15 PRO HG3 . 25928 1 63 . 1 1 12 12 PRO HD2 H 1 3.90 0.02 . 2 . . . A 15 PRO HD2 . 25928 1 64 . 1 1 12 12 PRO HD3 H 1 3.90 0.02 . 2 . . . A 15 PRO HD3 . 25928 1 65 . 1 1 13 13 GLU H H 1 8.38 0.02 . 1 . . . A 16 GLU H . 25928 1 66 . 1 1 13 13 GLU HA H 1 4.17 0.02 . 1 . . . A 16 GLU HA . 25928 1 67 . 1 1 13 13 GLU HB2 H 1 1.98 0.02 . 2 . . . A 16 GLU HB2 . 25928 1 68 . 1 1 13 13 GLU HB3 H 1 2.11 0.02 . 2 . . . A 16 GLU HB3 . 25928 1 69 . 1 1 13 13 GLU HG2 H 1 2.42 0.02 . 2 . . . A 16 GLU HG2 . 25928 1 70 . 1 1 13 13 GLU HG3 H 1 2.42 0.02 . 2 . . . A 16 GLU HG3 . 25928 1 71 . 1 1 14 14 GLU H H 1 7.88 0.02 . 1 . . . A 17 GLU H . 25928 1 72 . 1 1 14 14 GLU HA H 1 4.02 0.02 . 1 . . . A 17 GLU HA . 25928 1 73 . 1 1 14 14 GLU HB2 H 1 2.28 0.02 . 2 . . . A 17 GLU HB2 . 25928 1 74 . 1 1 14 14 GLU HB3 H 1 2.28 0.02 . 2 . . . A 17 GLU HB3 . 25928 1 75 . 1 1 14 14 GLU HG2 H 1 2.43 0.02 . 2 . . . A 17 GLU HG2 . 25928 1 76 . 1 1 14 14 GLU HG3 H 1 2.43 0.02 . 2 . . . A 17 GLU HG3 . 25928 1 77 . 1 1 15 15 LEU H H 1 8.36 0.02 . 1 . . . A 18 LEU H . 25928 1 78 . 1 1 15 15 LEU HA H 1 3.98 0.02 . 1 . . . A 18 LEU HA . 25928 1 79 . 1 1 15 15 LEU HB2 H 1 1.81 0.02 . 2 . . . A 18 LEU HB2 . 25928 1 80 . 1 1 15 15 LEU HB3 H 1 1.81 0.02 . 2 . . . A 18 LEU HB3 . 25928 1 81 . 1 1 15 15 LEU HG H 1 1.54 0.02 . 1 . . . A 18 LEU HG . 25928 1 82 . 1 1 15 15 LEU HD11 H 1 0.81 0.02 . 2 . . . A 18 LEU HD11 . 25928 1 83 . 1 1 15 15 LEU HD12 H 1 0.81 0.02 . 2 . . . A 18 LEU HD12 . 25928 1 84 . 1 1 15 15 LEU HD13 H 1 0.81 0.02 . 2 . . . A 18 LEU HD13 . 25928 1 85 . 1 1 15 15 LEU HD21 H 1 0.81 0.02 . 2 . . . A 18 LEU HD21 . 25928 1 86 . 1 1 15 15 LEU HD22 H 1 0.81 0.02 . 2 . . . A 18 LEU HD22 . 25928 1 87 . 1 1 15 15 LEU HD23 H 1 0.81 0.02 . 2 . . . A 18 LEU HD23 . 25928 1 88 . 1 1 16 16 ASN H H 1 8.41 0.02 . 1 . . . A 19 ASN H . 25928 1 89 . 1 1 16 16 ASN HA H 1 4.55 0.02 . 1 . . . A 19 ASN HA . 25928 1 90 . 1 1 16 16 ASN HB2 H 1 2.90 0.02 . 2 . . . A 19 ASN HB2 . 25928 1 91 . 1 1 16 16 ASN HB3 H 1 2.90 0.02 . 2 . . . A 19 ASN HB3 . 25928 1 92 . 1 1 16 16 ASN HD21 H 1 7.62 0.02 . 2 . . . A 19 ASN HD21 . 25928 1 93 . 1 1 16 16 ASN HD22 H 1 6.95 0.02 . 2 . . . A 19 ASN HD22 . 25928 1 94 . 1 1 17 17 ARG H H 1 7.99 0.02 . 1 . . . A 20 ARG H . 25928 1 95 . 1 1 17 17 ARG HA H 1 4.12 0.02 . 1 . . . A 20 ARG HA . 25928 1 96 . 1 1 17 17 ARG HB2 H 1 1.82 0.02 . 2 . . . A 20 ARG HB2 . 25928 1 97 . 1 1 17 17 ARG HB3 H 1 1.93 0.02 . 2 . . . A 20 ARG HB3 . 25928 1 98 . 1 1 17 17 ARG HG2 H 1 1.62 0.02 . 2 . . . A 20 ARG HG2 . 25928 1 99 . 1 1 17 17 ARG HG3 H 1 1.62 0.02 . 2 . . . A 20 ARG HG3 . 25928 1 100 . 1 1 17 17 ARG HD2 H 1 3.22 0.02 . 2 . . . A 20 ARG HD2 . 25928 1 101 . 1 1 17 17 ARG HD3 H 1 3.22 0.02 . 2 . . . A 20 ARG HD3 . 25928 1 102 . 1 1 17 17 ARG HE H 1 7.32 0.02 . 1 . . . A 20 ARG HE . 25928 1 103 . 1 1 18 18 TYR H H 1 8.04 0.02 . 1 . . . A 21 TYR H . 25928 1 104 . 1 1 18 18 TYR HA H 1 4.34 0.02 . 1 . . . A 21 TYR HA . 25928 1 105 . 1 1 18 18 TYR HB2 H 1 3.11 0.02 . 2 . . . A 21 TYR HB2 . 25928 1 106 . 1 1 18 18 TYR HB3 H 1 2.97 0.02 . 2 . . . A 21 TYR HB3 . 25928 1 107 . 1 1 18 18 TYR HD1 H 1 6.70 0.02 . 3 . . . A 21 TYR HD1 . 25928 1 108 . 1 1 18 18 TYR HD2 H 1 6.70 0.02 . 3 . . . A 21 TYR HD2 . 25928 1 109 . 1 1 18 18 TYR HE1 H 1 6.56 0.02 . 3 . . . A 21 TYR HE1 . 25928 1 110 . 1 1 18 18 TYR HE2 H 1 6.56 0.02 . 3 . . . A 21 TYR HE2 . 25928 1 111 . 1 1 19 19 TYR H H 1 8.63 0.02 . 1 . . . A 22 TYR H . 25928 1 112 . 1 1 19 19 TYR HA H 1 4.05 0.02 . 1 . . . A 22 TYR HA . 25928 1 113 . 1 1 19 19 TYR HB2 H 1 2.98 0.02 . 2 . . . A 22 TYR HB2 . 25928 1 114 . 1 1 19 19 TYR HB3 H 1 3.10 0.02 . 2 . . . A 22 TYR HB3 . 25928 1 115 . 1 1 19 19 TYR HD1 H 1 7.13 0.02 . 3 . . . A 22 TYR HD1 . 25928 1 116 . 1 1 19 19 TYR HD2 H 1 7.13 0.02 . 3 . . . A 22 TYR HD2 . 25928 1 117 . 1 1 19 19 TYR HE1 H 1 6.88 0.02 . 3 . . . A 22 TYR HE1 . 25928 1 118 . 1 1 19 19 TYR HE2 H 1 6.88 0.02 . 3 . . . A 22 TYR HE2 . 25928 1 119 . 1 1 20 20 ALA H H 1 8.05 0.02 . 1 . . . A 23 ALA H . 25928 1 120 . 1 1 20 20 ALA HA H 1 4.14 0.02 . 1 . . . A 23 ALA HA . 25928 1 121 . 1 1 20 20 ALA HB1 H 1 1.51 0.02 . 1 . . . A 23 ALA HB1 . 25928 1 122 . 1 1 20 20 ALA HB2 H 1 1.51 0.02 . 1 . . . A 23 ALA HB2 . 25928 1 123 . 1 1 20 20 ALA HB3 H 1 1.51 0.02 . 1 . . . A 23 ALA HB3 . 25928 1 124 . 1 1 21 21 SER H H 1 8.11 0.02 . 1 . . . A 24 SER H . 25928 1 125 . 1 1 21 21 SER HA H 1 4.33 0.02 . 1 . . . A 24 SER HA . 25928 1 126 . 1 1 21 21 SER HB2 H 1 3.96 0.02 . 2 . . . A 24 SER HB2 . 25928 1 127 . 1 1 21 21 SER HB3 H 1 4.06 0.02 . 2 . . . A 24 SER HB3 . 25928 1 128 . 1 1 22 22 LEU HA H 1 4.09 0.02 . 1 . . . A 25 LEU HA . 25928 1 129 . 1 1 22 22 LEU HB2 H 1 1.22 0.02 . 2 . . . A 25 LEU HB2 . 25928 1 130 . 1 1 22 22 LEU HB3 H 1 1.22 0.02 . 2 . . . A 25 LEU HB3 . 25928 1 131 . 1 1 22 22 LEU HG H 1 1.34 0.02 . 1 . . . A 25 LEU HG . 25928 1 132 . 1 1 22 22 LEU HD11 H 1 0.83 0.02 . 2 . . . A 25 LEU HD11 . 25928 1 133 . 1 1 22 22 LEU HD12 H 1 0.83 0.02 . 2 . . . A 25 LEU HD12 . 25928 1 134 . 1 1 22 22 LEU HD13 H 1 0.83 0.02 . 2 . . . A 25 LEU HD13 . 25928 1 135 . 1 1 23 23 ARG H H 1 8.07 0.04 . 1 . . . A 26 ARG H . 25928 1 136 . 1 1 23 23 ARG HA H 1 4.01 0.02 . 1 . . . A 26 ARG HA . 25928 1 137 . 1 1 23 23 ARG HB2 H 1 1.86 0.02 . 2 . . . A 26 ARG HB2 . 25928 1 138 . 1 1 23 23 ARG HB3 H 1 1.86 0.02 . 2 . . . A 26 ARG HB3 . 25928 1 139 . 1 1 23 23 ARG HG2 H 1 1.58 0.02 . 2 . . . A 26 ARG HG3 . 25928 1 140 . 1 1 23 23 ARG HG3 H 1 1.73 0.02 . 2 . . . A 26 ARG HG3 . 25928 1 141 . 1 1 23 23 ARG HD2 H 1 3.17 0.02 . 2 . . . A 26 ARG HD2 . 25928 1 142 . 1 1 23 23 ARG HD3 H 1 3.17 0.02 . 2 . . . A 26 ARG HD3 . 25928 1 143 . 1 1 23 23 ARG HE H 1 7.23 0.02 . 1 . . . A 26 ARG HE . 25928 1 144 . 1 1 24 24 HIS H H 1 7.96 0.02 . 1 . . . A 27 HIS H . 25928 1 145 . 1 1 24 24 HIS HA H 1 4.47 0.02 . 1 . . . A 27 HIS HA . 25928 1 146 . 1 1 24 24 HIS HB2 H 1 3.32 0.02 . 2 . . . A 27 HIS HB2 . 25928 1 147 . 1 1 24 24 HIS HB3 H 1 3.27 0.02 . 2 . . . A 27 HIS HB3 . 25928 1 148 . 1 1 25 25 TYR H H 1 8.15 0.02 . 1 . . . A 28 TYR H . 25928 1 149 . 1 1 25 25 TYR HA H 1 4.27 0.02 . 1 . . . A 28 TYR HA . 25928 1 150 . 1 1 25 25 TYR HB2 H 1 3.11 0.02 . 2 . . . A 28 TYR HB2 . 25928 1 151 . 1 1 25 25 TYR HB3 H 1 3.11 0.02 . 2 . . . A 28 TYR HB3 . 25928 1 152 . 1 1 25 25 TYR HD1 H 1 7.06 0.02 . 3 . . . A 28 TYR HD1 . 25928 1 153 . 1 1 25 25 TYR HD2 H 1 7.06 0.02 . 3 . . . A 28 TYR HD2 . 25928 1 154 . 1 1 26 26 LEU H H 1 8.37 0.02 . 1 . . . A 29 LEU H . 25928 1 155 . 1 1 26 26 LEU HA H 1 4.01 0.02 . 1 . . . A 29 LEU HA . 25928 1 156 . 1 1 26 26 LEU HB2 H 1 1.73 0.02 . 2 . . . A 29 LEU HB2 . 25928 1 157 . 1 1 26 26 LEU HB3 H 1 1.73 0.02 . 2 . . . A 29 LEU HB3 . 25928 1 158 . 1 1 26 26 LEU HD11 H 1 0.84 0.02 . 2 . . . A 29 LEU HD11 . 25928 1 159 . 1 1 26 26 LEU HD12 H 1 0.84 0.02 . 2 . . . A 29 LEU HD12 . 25928 1 160 . 1 1 26 26 LEU HD13 H 1 0.84 0.02 . 2 . . . A 29 LEU HD13 . 25928 1 161 . 1 1 27 27 ASN H H 1 8.03 0.02 . 1 . . . A 30 ASN H . 25928 1 162 . 1 1 27 27 ASN HA H 1 4.52 0.02 . 1 . . . A 30 ASN HA . 25928 1 163 . 1 1 27 27 ASN HB2 H 1 2.81 0.02 . 2 . . . A 30 ASN HB2 . 25928 1 164 . 1 1 27 27 ASN HB3 H 1 2.81 0.02 . 2 . . . A 30 ASN HB3 . 25928 1 165 . 1 1 27 27 ASN HD21 H 1 7.56 0.02 . 2 . . . A 30 ASN HD21 . 25928 1 166 . 1 1 27 27 ASN HD22 H 1 6.89 0.02 . 2 . . . A 30 ASN HD22 . 25928 1 167 . 1 1 28 28 LEU H H 1 7.77 0.02 . 1 . . . A 31 LEU H . 25928 1 168 . 1 1 28 28 LEU HA H 1 4.18 0.02 . 1 . . . A 31 LEU HA . 25928 1 169 . 1 1 28 28 LEU HB2 H 1 1.53 0.02 . 2 . . . A 31 LEU HB2 . 25928 1 170 . 1 1 28 28 LEU HB3 H 1 1.53 0.02 . 2 . . . A 31 LEU HB3 . 25928 1 171 . 1 1 28 28 LEU HG H 1 1.65 0.02 . 1 . . . A 31 LEU HG . 25928 1 172 . 1 1 28 28 LEU HD11 H 1 0.80 0.02 . 2 . . . A 31 LEU HD11 . 25928 1 173 . 1 1 28 28 LEU HD12 H 1 0.80 0.02 . 2 . . . A 31 LEU HD12 . 25928 1 174 . 1 1 28 28 LEU HD13 H 1 0.80 0.02 . 2 . . . A 31 LEU HD13 . 25928 1 175 . 1 1 29 29 VAL H H 1 7.91 0.02 . 1 . . . A 32 VAL H . 25928 1 176 . 1 1 29 29 VAL HA H 1 3.99 0.02 . 1 . . . A 32 VAL HA . 25928 1 177 . 1 1 29 29 VAL HB H 1 2.01 0.02 . 1 . . . A 32 VAL HB . 25928 1 178 . 1 1 29 29 VAL HG11 H 1 0.80 0.02 . 2 . . . A 32 VAL HG11 . 25928 1 179 . 1 1 29 29 VAL HG12 H 1 0.80 0.02 . 2 . . . A 32 VAL HG12 . 25928 1 180 . 1 1 29 29 VAL HG13 H 1 0.80 0.02 . 2 . . . A 32 VAL HG13 . 25928 1 181 . 1 1 31 31 THR H H 1 7.92 0.02 . 1 . . . A 33 THR H . 25928 1 182 . 1 1 31 31 THR HA H 1 4.22 0.02 . 1 . . . A 33 THR HA . 25928 1 183 . 1 1 31 31 THR HB H 1 4.22 0.02 . 1 . . . A 33 THR HB . 25928 1 184 . 1 1 31 31 THR HG21 H 1 1.21 0.02 . 1 . . . A 33 THR HG21 . 25928 1 185 . 1 1 31 31 THR HG22 H 1 1.21 0.02 . 1 . . . A 33 THR HG22 . 25928 1 186 . 1 1 31 31 THR HG23 H 1 1.21 0.02 . 1 . . . A 33 THR HG23 . 25928 1 187 . 1 1 32 32 ARG H H 1 8.00 0.02 . 1 . . . A 34 ARG H . 25928 1 188 . 1 1 32 32 ARG HA H 1 4.26 0.02 . 1 . . . A 34 ARG HA . 25928 1 189 . 1 1 32 32 ARG HB2 H 1 1.85 0.02 . 2 . . . A 34 ARG HB2 . 25928 1 190 . 1 1 32 32 ARG HB3 H 1 1.79 0.02 . 2 . . . A 34 ARG HB3 . 25928 1 191 . 1 1 32 32 ARG HG2 H 1 1.64 0.02 . 2 . . . A 34 ARG HG2 . 25928 1 192 . 1 1 32 32 ARG HG3 H 1 1.64 0.02 . 2 . . . A 34 ARG HG3 . 25928 1 193 . 1 1 32 32 ARG HD2 H 1 3.16 0.02 . 2 . . . A 34 ARG HD2 . 25928 1 194 . 1 1 32 32 ARG HD3 H 1 3.16 0.02 . 2 . . . A 34 ARG HD3 . 25928 1 195 . 1 1 32 32 ARG HE H 1 7.16 0.02 . 1 . . . A 34 ARG HE . 25928 1 196 . 1 1 33 33 GLN H H 1 8.20 0.02 . 1 . . . A 35 GLN H . 25928 1 197 . 1 1 33 33 GLN HA H 1 4.22 0.02 . 1 . . . A 35 GLN HA . 25928 1 198 . 1 1 33 33 GLN HB2 H 1 1.98 0.02 . 2 . . . A 35 GLN HB2 . 25928 1 199 . 1 1 33 33 GLN HB3 H 1 1.98 0.02 . 2 . . . A 35 GLN HB3 . 25928 1 200 . 1 1 33 33 GLN HG2 H 1 2.33 0.02 . 2 . . . A 35 GLN HG2 . 25928 1 201 . 1 1 33 33 GLN HG3 H 1 2.33 0.02 . 2 . . . A 35 GLN HG3 . 25928 1 202 . 1 1 34 34 ARG H H 1 8.20 0.02 . 1 . . . A 36 ARG H . 25928 1 203 . 1 1 34 34 ARG HA H 1 4.20 0.02 . 1 . . . A 36 ARG HA . 25928 1 204 . 1 1 34 34 ARG HB2 H 1 1.67 0.02 . 2 . . . A 36 ARG HB2 . 25928 1 205 . 1 1 34 34 ARG HB3 H 1 1.67 0.02 . 2 . . . A 36 ARG HB3 . 25928 1 206 . 1 1 34 34 ARG HG2 H 1 1.45 0.02 . 2 . . . A 36 ARG HG2 . 25928 1 207 . 1 1 34 34 ARG HG3 H 1 1.45 0.02 . 2 . . . A 36 ARG HG3 . 25928 1 208 . 1 1 34 34 ARG HD2 H 1 3.11 0.02 . 2 . . . A 36 ARG HD2 . 25928 1 209 . 1 1 34 34 ARG HD3 H 1 3.11 0.02 . 2 . . . A 36 ARG HD3 . 25928 1 210 . 1 1 34 34 ARG HE H 1 7.11 0.02 . 1 . . . A 36 ARG HE . 25928 1 211 . 1 1 35 35 TYR H H 1 8.09 0.02 . 1 . . . A 37 TYR H . 25928 1 212 . 1 1 35 35 TYR HA H 1 4.55 0.02 . 1 . . . A 37 TYR HA . 25928 1 213 . 1 1 35 35 TYR HB2 H 1 3.09 0.02 . 2 . . . A 37 TYR HB2 . 25928 1 214 . 1 1 35 35 TYR HB3 H 1 2.88 0.02 . 2 . . . A 37 TYR HB3 . 25928 1 stop_ save_