data_2223 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 2223 _Entry.Title ; Sequence-Specific 1H NMR Assignments and Solution Structure of Bovine Pancreatic Polypeptide ; _Entry.Type macromolecule _Entry.Version_type update _Entry.Submission_date 1995-07-31 _Entry.Accession_date 1996-04-12 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination BMRB _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _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 Xiang Li . . . 2223 2 Michael Sutcliffe . J. . 2223 3 Thue Schwartz . W. . 2223 4 Christopher Dobson . M. . 2223 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 2223 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 248 2223 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 6 . . 2010-06-16 . revision BMRB 'Complete natural source information' 2223 5 . . 2008-07-10 . revision BMRB 'Updating non-standard residue' 2223 4 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 2223 3 . . 1996-04-12 . revision BMRB 'Error corrected in abrreviations given to non-polymers' 2223 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 2223 1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 2223 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 2223 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Li, Xiang, Sutcliffe, Michael J., Schwartz, Thue W., Dobson, Christopher M., "Sequence-Specific 1H NMR Assignments and Solution Structure of Bovine Pancreatic Polypeptide," Biochemistry 31 (4), 1245-1253 (1992). ; _Citation.Title ; Sequence-Specific 1H NMR Assignments and Solution Structure of Bovine Pancreatic Polypeptide ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 31 _Citation.Journal_issue 4 _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 1245 _Citation.Page_last 1253 _Citation.Year 1992 _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 Xiang Li . . . 2223 1 2 Michael Sutcliffe . J. . 2223 1 3 Thue Schwartz . W. . 2223 1 4 Christopher Dobson . M. . 2223 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_pancreatic_polypeptide _Assembly.Sf_category assembly _Assembly.Sf_framecode system_pancreatic_polypeptide _Assembly.Entry_ID 2223 _Assembly.ID 1 _Assembly.Name 'pancreatic polypeptide' _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 . _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 'pancreatic polypeptide' 1 $pancreatic_polypeptide . . . . . . . . . 2223 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'pancreatic polypeptide' system 2223 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_pancreatic_polypeptide _Entity.Sf_category entity _Entity.Sf_framecode pancreatic_polypeptide _Entity.Entry_ID 2223 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'pancreatic polypeptide' _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 ; APLEPEYPGDNATPEQMAQY AAELRRYINMLTRPRX ; _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 36 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _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 2015-11-25 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 PDB 1BBA . "Sequence-Specific 1h Nmr Assignments And Solution Structure Of Bovine Pancreatic Polypeptide" . . . . . 97.22 36 100.00 100.00 4.92e-15 . . . . 2223 1 2 no PDB 1LJV . "Bovine Pancreatic Polypeptide Bound To Dpc Micelles" . . . . . 97.22 37 100.00 100.00 5.44e-15 . . . . 2223 1 3 no GB AAA98526 . "pancreatic polypeptide [Bos taurus]" . . . . . 97.22 131 100.00 100.00 4.28e-15 . . . . 2223 1 4 no GB AAR11453 . "pancreatic hormone [Ovis aries]" . . . . . 97.22 78 97.14 97.14 2.79e-14 . . . . 2223 1 5 no GB EFB29809 . "hypothetical protein PANDA_008438, partial [Ailuropoda melanoleuca]" . . . . . 97.22 95 97.14 97.14 6.05e-14 . . . . 2223 1 6 no GB ELK14152 . "MAGUK p55 subfamily member 2 [Pteropus alecto]" . . . . . 97.22 656 97.14 97.14 5.27e-13 . . . . 2223 1 7 no REF NP_776377 . "pancreatic prohormone precursor [Bos taurus]" . . . . . 97.22 95 100.00 100.00 2.67e-15 . . . . 2223 1 8 no REF XP_002919776 . "PREDICTED: pancreatic prohormone [Ailuropoda melanoleuca]" . . . . . 97.22 95 97.14 97.14 6.05e-14 . . . . 2223 1 9 no REF XP_003997019 . "PREDICTED: pancreatic prohormone [Felis catus]" . . . . . 97.22 95 97.14 97.14 4.54e-14 . . . . 2223 1 10 no REF XP_004013021 . "PREDICTED: pancreatic prohormone isoform X1 [Ovis aries]" . . . . . 97.22 95 97.14 97.14 1.94e-14 . . . . 2223 1 11 no REF XP_004286056 . "PREDICTED: pancreatic prohormone [Orcinus orca]" . . . . . 97.22 95 97.14 97.14 3.75e-14 . . . . 2223 1 12 no SP P01301 . "RecName: Full=Pancreatic prohormone; AltName: Full=Pancreatic polypeptide; Short=PP; Contains: RecName: Full=Pancreatic hormone" . . . . . 97.22 78 97.14 97.14 2.79e-14 . . . . 2223 1 13 no SP P01302 . "RecName: Full=Pancreatic prohormone; AltName: Full=Pancreatic polypeptide; Short=PP; Contains: RecName: Full=Pancreatic hormone" . . . . . 97.22 131 100.00 100.00 4.28e-15 . . . . 2223 1 14 no SP P06884 . "RecName: Full=Pancreatic prohormone; AltName: Full=Pancreatic polypeptide; Short=PP; Contains: RecName: Full=Pancreatic hormone" . . . . . 97.22 66 97.14 97.14 5.43e-14 . . . . 2223 1 15 no SP P39659 . "RecName: Full=Pancreatic hormone; Short=PH; AltName: Full=Pancreatic polypeptide; Short=PP" . . . . . 97.22 36 97.14 97.14 4.19e-14 . . . . 2223 1 16 no TPG DAA18335 . "TPA: pancreatic prohormone [Bos taurus]" . . . . . 97.22 95 100.00 100.00 2.67e-15 . . . . 2223 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'pancreatic polypeptide' common 2223 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 . ALA . 2223 1 2 . PRO . 2223 1 3 . LEU . 2223 1 4 . GLU . 2223 1 5 . PRO . 2223 1 6 . GLU . 2223 1 7 . TYR . 2223 1 8 . PRO . 2223 1 9 . GLY . 2223 1 10 . ASP . 2223 1 11 . ASN . 2223 1 12 . ALA . 2223 1 13 . THR . 2223 1 14 . PRO . 2223 1 15 . GLU . 2223 1 16 . GLN . 2223 1 17 . MET . 2223 1 18 . ALA . 2223 1 19 . GLN . 2223 1 20 . TYR . 2223 1 21 . ALA . 2223 1 22 . ALA . 2223 1 23 . GLU . 2223 1 24 . LEU . 2223 1 25 . ARG . 2223 1 26 . ARG . 2223 1 27 . TYR . 2223 1 28 . ILE . 2223 1 29 . ASN . 2223 1 30 . MET . 2223 1 31 . LEU . 2223 1 32 . THR . 2223 1 33 . ARG . 2223 1 34 . PRO . 2223 1 35 . ARG . 2223 1 36 . TYC . 2223 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 . ALA 1 1 2223 1 . PRO 2 2 2223 1 . LEU 3 3 2223 1 . GLU 4 4 2223 1 . PRO 5 5 2223 1 . GLU 6 6 2223 1 . TYR 7 7 2223 1 . PRO 8 8 2223 1 . GLY 9 9 2223 1 . ASP 10 10 2223 1 . ASN 11 11 2223 1 . ALA 12 12 2223 1 . THR 13 13 2223 1 . PRO 14 14 2223 1 . GLU 15 15 2223 1 . GLN 16 16 2223 1 . MET 17 17 2223 1 . ALA 18 18 2223 1 . GLN 19 19 2223 1 . TYR 20 20 2223 1 . ALA 21 21 2223 1 . ALA 22 22 2223 1 . GLU 23 23 2223 1 . LEU 24 24 2223 1 . ARG 25 25 2223 1 . ARG 26 26 2223 1 . TYR 27 27 2223 1 . ILE 28 28 2223 1 . ASN 29 29 2223 1 . MET 30 30 2223 1 . LEU 31 31 2223 1 . THR 32 32 2223 1 . ARG 33 33 2223 1 . PRO 34 34 2223 1 . ARG 35 35 2223 1 . TYC 36 36 2223 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 2223 _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 $pancreatic_polypeptide . 9913 organism . 'Bos taurus' cow . . Eukaryota Metazoa Bos taurus . . . . . . . . . . . . . . . . . . . . . 2223 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 2223 _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 $pancreatic_polypeptide . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2223 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_TYC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TYC _Chem_comp.Entry_ID 2223 _Chem_comp.ID TYC _Chem_comp.Provenance PDB _Chem_comp.Name L-TYROSINAMIDE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code TYC _Chem_comp.PDB_code TYC _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2004-12-06 _Chem_comp.Modified_date 2011-12-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code TYC _Chem_comp.Number_atoms_all 25 _Chem_comp.Number_atoms_nh 13 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C9H12N2O2/c10-8(9(11)13)5-6-1-3-7(12)4-2-6/h1-4,8,12H,5,10H2,(H2,11,13)/t8-/m0/s1 _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 'C9 H12 N2 O2' _Chem_comp.Formula_weight 180.204 _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 2BF9 _Chem_comp.Processing_site EBI _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 c1cc(ccc1CC(C(=O)N)N)O SMILES 'OpenEye OEToolkits' 1.5.0 2223 TYC c1cc(ccc1C[C@@H](C(=O)N)N)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 2223 TYC InChI=1S/C9H12N2O2/c10-8(9(11)13)5-6-1-3-7(12)4-2-6/h1-4,8,12H,5,10H2,(H2,11,13)/t8-/m0/s1 InChI InChI 1.03 2223 TYC N[C@@H](Cc1ccc(O)cc1)C(N)=O SMILES_CANONICAL CACTVS 3.341 2223 TYC N[CH](Cc1ccc(O)cc1)C(N)=O SMILES CACTVS 3.341 2223 TYC O=C(N)C(N)Cc1ccc(O)cc1 SMILES ACDLabs 10.04 2223 TYC PQFMNVGMJJMLAE-QMMMGPOBSA-N InChIKey InChI 1.03 2223 TYC 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 (2S)-2-amino-3-(4-hydroxyphenyl)propanamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 2223 TYC L-tyrosinamide 'SYSTEMATIC NAME' ACDLabs 10.04 2223 TYC 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 . N . . N 0 . . . 1 no no . . . . 2.936 . 2.188 . 10.055 . 1.310 0.957 1.454 1 . 2223 TYC CA CA CA CA . C . . S 0 . . . 1 no no . . . . 2.401 . 3.263 . 9.256 . -0.026 0.428 1.757 2 . 2223 TYC C C C C . C . . N 0 . . . 1 no no . . . . 2.170 . 2.690 . 7.844 . -0.113 0.093 3.224 3 . 2223 TYC O O O O . O . . N 0 . . . 1 no no . . . . 2.650 . 1.571 . 7.634 . 0.880 -0.252 3.826 4 . 2223 TYC CB CB CB CB . C . . N 0 . . . 1 no no . . . . 3.310 . 4.444 . 9.142 . -0.275 -0.833 0.929 5 . 2223 TYC CG CG CG CG . C . . N 0 . . . 1 yes no . . . . 4.237 . 4.840 . 10.234 . -0.188 -0.498 -0.536 6 . 2223 TYC CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 yes no . . . . 5.293 . 4.093 . 10.686 . 1.025 -0.585 -1.193 7 . 2223 TYC CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 yes no . . . . 3.974 . 6.080 . 10.806 . -1.323 -0.109 -1.224 8 . 2223 TYC CE1 CE1 CE1 CE1 . C . . N 0 . . . 1 yes no . . . . 6.152 . 4.498 . 11.725 . 1.107 -0.277 -2.538 9 . 2223 TYC CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 yes no . . . . 4.819 . 6.500 . 11.813 . -1.245 0.204 -2.567 10 . 2223 TYC OH OH OH OH . O . . N 0 . . . 1 no no . . . . 6.661 . 6.276 . 13.288 . 0.049 0.421 -4.551 11 . 2223 TYC CZ CZ CZ CZ . C . . N 0 . . . 1 yes no . . . . 5.876 . 5.741 . 12.277 . -0.028 0.118 -3.228 12 . 2223 TYC NXT NXT NXT NXT . N . . N 0 . . . 1 no no . . . . 1.494 . 3.434 . 6.993 . -1.295 0.177 3.865 13 . 2223 TYC H0 H0 H0 H0 . H . . N 0 . . . 1 no no . . . . 3.623 . 1.756 . 9.771 . 1.970 0.233 1.696 14 . 2223 TYC H H H H . H . . N 0 . . . 1 no no . . . . 2.188 . 1.522 . 10.250 . 1.357 1.069 0.452 15 . 2223 TYC HA HA HA HA . H . . N 0 . . . 1 no no . . . . 1.544 . 3.550 . 9.633 . -0.778 1.178 1.511 16 . 2223 TYC HB1 HB1 HB1 HB1 . H . . N 0 . . . 1 no no . . . . 3.853 . 4.304 . 8.351 . 0.476 -1.583 1.176 17 . 2223 TYC HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 no no . . . . 2.747 . 5.213 . 8.961 . -1.267 -1.226 1.154 18 . 2223 TYC HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 no no . . . . 5.452 . 3.270 . 10.282 . 1.909 -0.893 -0.655 19 . 2223 TYC HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 no no . . . . 3.260 . 6.603 . 10.522 . -2.270 -0.042 -0.708 20 . 2223 TYC HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 no no . . . . 6.857 . 3.968 . 12.021 . 2.055 -0.344 -3.050 21 . 2223 TYC HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 no no . . . . 4.669 . 7.334 . 12.198 . -2.130 0.512 -3.102 22 . 2223 TYC HH HH HH HH . H . . N 0 . . . 1 no no . . . . 7.261 . 5.750 . 13.476 . -0.112 -0.399 -5.036 23 . 2223 TYC HT21 HT21 HT21 1HT2 . H . . N 0 . . . 0 no no . . . . 1.349 . 3.150 . 6.195 . -1.351 -0.038 4.809 24 . 2223 TYC HT22 HT22 HT22 2HT2 . H . . N 0 . . . 0 no no . . . . 1.199 . 4.205 . 7.236 . -2.090 0.454 3.383 25 . 2223 TYC 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 CA no N 1 . 2223 TYC 2 . SING N H0 no N 2 . 2223 TYC 3 . SING N H no N 3 . 2223 TYC 4 . SING CA C no N 4 . 2223 TYC 5 . SING CA CB no N 5 . 2223 TYC 6 . SING CA HA no N 6 . 2223 TYC 7 . DOUB C O no N 7 . 2223 TYC 8 . SING C NXT no N 8 . 2223 TYC 9 . SING CB CG no N 9 . 2223 TYC 10 . SING CB HB1 no N 10 . 2223 TYC 11 . SING CB HB2 no N 11 . 2223 TYC 12 . DOUB CG CD1 yes N 12 . 2223 TYC 13 . SING CG CD2 yes N 13 . 2223 TYC 14 . SING CD1 CE1 yes N 14 . 2223 TYC 15 . SING CD1 HD1 no N 15 . 2223 TYC 16 . DOUB CD2 CE2 yes N 16 . 2223 TYC 17 . SING CD2 HD2 no N 17 . 2223 TYC 18 . DOUB CE1 CZ yes N 18 . 2223 TYC 19 . SING CE1 HE1 no N 19 . 2223 TYC 20 . SING CE2 CZ yes N 20 . 2223 TYC 21 . SING CE2 HE2 no N 21 . 2223 TYC 22 . SING OH CZ no N 22 . 2223 TYC 23 . SING OH HH no N 23 . 2223 TYC 24 . SING NXT HT21 no N 24 . 2223 TYC 25 . SING NXT HT22 no N 25 . 2223 TYC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 2223 _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 . save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_condition_set_one _Sample_condition_list.Entry_ID 2223 _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 . n/a 2223 1 temperature 301 . K 2223 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_list _NMR_spectrometer.Entry_ID 2223 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'spectrometer information not available' _NMR_spectrometer.Manufacturer unknown _NMR_spectrometer.Model unknown _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 0 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 2223 _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 unknown unknown . 0 'spectrometer information not available' . . 2223 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 2223 _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 . . . . . . . . . . . . 1 $sample_one . . . 1 $sample_condition_set_one . . . 1 $spectrometer_list . . . . . . . . . . . . . . . . 2223 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_par_set_one _Chem_shift_reference.Entry_ID 2223 _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 H . TMS . . . . . ppm 0 . . . . . . 1 $entry_citation . . 1 $entry_citation 2223 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_assignment_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode 'chemical_shift_assignment_data_set_one' _Assigned_chem_shift_list.Entry_ID 2223 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one _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_one . 2223 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 ALA HA H 1 4.35 . . 1 . . . . . . . . 2223 1 2 . 1 1 1 1 ALA HB1 H 1 1.51 . . 1 . . . . . . . . 2223 1 3 . 1 1 1 1 ALA HB2 H 1 1.51 . . 1 . . . . . . . . 2223 1 4 . 1 1 1 1 ALA HB3 H 1 1.51 . . 1 . . . . . . . . 2223 1 5 . 1 1 2 2 PRO HA H 1 4.53 . . 1 . . . . . . . . 2223 1 6 . 1 1 2 2 PRO HB2 H 1 2.38 . . 2 . . . . . . . . 2223 1 7 . 1 1 2 2 PRO HB3 H 1 1.99 . . 2 . . . . . . . . 2223 1 8 . 1 1 2 2 PRO HG2 H 1 2.04 . . 1 . . . . . . . . 2223 1 9 . 1 1 2 2 PRO HG3 H 1 2.04 . . 1 . . . . . . . . 2223 1 10 . 1 1 2 2 PRO HD2 H 1 3.69 . . 2 . . . . . . . . 2223 1 11 . 1 1 2 2 PRO HD3 H 1 3.56 . . 2 . . . . . . . . 2223 1 12 . 1 1 3 3 LEU H H 1 8.42 . . 1 . . . . . . . . 2223 1 13 . 1 1 3 3 LEU HA H 1 4.35 . . 1 . . . . . . . . 2223 1 14 . 1 1 3 3 LEU HB2 H 1 1.66 . . 2 . . . . . . . . 2223 1 15 . 1 1 3 3 LEU HB3 H 1 1.55 . . 2 . . . . . . . . 2223 1 16 . 1 1 3 3 LEU HG H 1 1.63 . . 1 . . . . . . . . 2223 1 17 . 1 1 3 3 LEU HD11 H 1 .94 . . 2 . . . . . . . . 2223 1 18 . 1 1 3 3 LEU HD12 H 1 .94 . . 2 . . . . . . . . 2223 1 19 . 1 1 3 3 LEU HD13 H 1 .94 . . 2 . . . . . . . . 2223 1 20 . 1 1 3 3 LEU HD21 H 1 .89 . . 2 . . . . . . . . 2223 1 21 . 1 1 3 3 LEU HD22 H 1 .89 . . 2 . . . . . . . . 2223 1 22 . 1 1 3 3 LEU HD23 H 1 .89 . . 2 . . . . . . . . 2223 1 23 . 1 1 4 4 GLU H H 1 8.25 . . 1 . . . . . . . . 2223 1 24 . 1 1 4 4 GLU HA H 1 3.36 . . 1 . . . . . . . . 2223 1 25 . 1 1 4 4 GLU HB2 H 1 1.73 . . 2 . . . . . . . . 2223 1 26 . 1 1 4 4 GLU HB3 H 1 1.6 . . 2 . . . . . . . . 2223 1 27 . 1 1 4 4 GLU HG2 H 1 2.12 . . 2 . . . . . . . . 2223 1 28 . 1 1 4 4 GLU HG3 H 1 1.83 . . 2 . . . . . . . . 2223 1 29 . 1 1 5 5 PRO HA H 1 4.37 . . 1 . . . . . . . . 2223 1 30 . 1 1 5 5 PRO HB2 H 1 2.42 . . 1 . . . . . . . . 2223 1 31 . 1 1 5 5 PRO HB3 H 1 2.42 . . 1 . . . . . . . . 2223 1 32 . 1 1 5 5 PRO HG2 H 1 1.79 . . 1 . . . . . . . . 2223 1 33 . 1 1 5 5 PRO HG3 H 1 1.79 . . 1 . . . . . . . . 2223 1 34 . 1 1 5 5 PRO HD2 H 1 3.39 . . 2 . . . . . . . . 2223 1 35 . 1 1 5 5 PRO HD3 H 1 3.03 . . 2 . . . . . . . . 2223 1 36 . 1 1 6 6 GLU H H 1 8.63 . . 1 . . . . . . . . 2223 1 37 . 1 1 6 6 GLU HA H 1 4.27 . . 1 . . . . . . . . 2223 1 38 . 1 1 6 6 GLU HB2 H 1 1.9 . . 1 . . . . . . . . 2223 1 39 . 1 1 6 6 GLU HB3 H 1 1.9 . . 1 . . . . . . . . 2223 1 40 . 1 1 6 6 GLU HG2 H 1 2.32 . . 2 . . . . . . . . 2223 1 41 . 1 1 6 6 GLU HG3 H 1 2.25 . . 2 . . . . . . . . 2223 1 42 . 1 1 7 7 TYR H H 1 8.7 . . 1 . . . . . . . . 2223 1 43 . 1 1 7 7 TYR HA H 1 3.89 . . 1 . . . . . . . . 2223 1 44 . 1 1 7 7 TYR HB2 H 1 3 . . 2 . . . . . . . . 2223 1 45 . 1 1 7 7 TYR HB3 H 1 2.7 . . 2 . . . . . . . . 2223 1 46 . 1 1 7 7 TYR HD1 H 1 6.86 . . 1 . . . . . . . . 2223 1 47 . 1 1 7 7 TYR HD2 H 1 6.86 . . 1 . . . . . . . . 2223 1 48 . 1 1 7 7 TYR HE1 H 1 6.69 . . 1 . . . . . . . . 2223 1 49 . 1 1 7 7 TYR HE2 H 1 6.69 . . 1 . . . . . . . . 2223 1 50 . 1 1 9 9 GLY H H 1 8.2 . . 1 . . . . . . . . 2223 1 51 . 1 1 9 9 GLY HA2 H 1 3.43 . . 2 . . . . . . . . 2223 1 52 . 1 1 9 9 GLY HA3 H 1 4.36 . . 2 . . . . . . . . 2223 1 53 . 1 1 10 10 ASP H H 1 8.53 . . 1 . . . . . . . . 2223 1 54 . 1 1 10 10 ASP HA H 1 4.42 . . 1 . . . . . . . . 2223 1 55 . 1 1 10 10 ASP HB2 H 1 2.81 . . 2 . . . . . . . . 2223 1 56 . 1 1 10 10 ASP HB3 H 1 2.55 . . 2 . . . . . . . . 2223 1 57 . 1 1 11 11 ASN H H 1 8.35 . . 1 . . . . . . . . 2223 1 58 . 1 1 11 11 ASN HA H 1 4.81 . . 1 . . . . . . . . 2223 1 59 . 1 1 11 11 ASN HB2 H 1 2.87 . . 2 . . . . . . . . 2223 1 60 . 1 1 11 11 ASN HB3 H 1 2.71 . . 2 . . . . . . . . 2223 1 61 . 1 1 11 11 ASN HD21 H 1 7.53 . . 2 . . . . . . . . 2223 1 62 . 1 1 11 11 ASN HD22 H 1 6.86 . . 2 . . . . . . . . 2223 1 63 . 1 1 12 12 ALA H H 1 7.02 . . 1 . . . . . . . . 2223 1 64 . 1 1 12 12 ALA HA H 1 4.22 . . 1 . . . . . . . . 2223 1 65 . 1 1 12 12 ALA HB1 H 1 1.19 . . 1 . . . . . . . . 2223 1 66 . 1 1 12 12 ALA HB2 H 1 1.19 . . 1 . . . . . . . . 2223 1 67 . 1 1 12 12 ALA HB3 H 1 1.19 . . 1 . . . . . . . . 2223 1 68 . 1 1 13 13 THR H H 1 8.47 . . 1 . . . . . . . . 2223 1 69 . 1 1 13 13 THR HA H 1 4.58 . . 1 . . . . . . . . 2223 1 70 . 1 1 13 13 THR HB H 1 4.78 . . 1 . . . . . . . . 2223 1 71 . 1 1 13 13 THR HG21 H 1 1.38 . . 1 . . . . . . . . 2223 1 72 . 1 1 13 13 THR HG22 H 1 1.38 . . 1 . . . . . . . . 2223 1 73 . 1 1 13 13 THR HG23 H 1 1.38 . . 1 . . . . . . . . 2223 1 74 . 1 1 14 14 PRO HA H 1 4.29 . . 1 . . . . . . . . 2223 1 75 . 1 1 14 14 PRO HB2 H 1 2.38 . . 2 . . . . . . . . 2223 1 76 . 1 1 14 14 PRO HB3 H 1 2.28 . . 2 . . . . . . . . 2223 1 77 . 1 1 14 14 PRO HG2 H 1 2.03 . . 1 . . . . . . . . 2223 1 78 . 1 1 14 14 PRO HG3 H 1 2.03 . . 1 . . . . . . . . 2223 1 79 . 1 1 14 14 PRO HD2 H 1 3.96 . . 1 . . . . . . . . 2223 1 80 . 1 1 14 14 PRO HD3 H 1 3.96 . . 1 . . . . . . . . 2223 1 81 . 1 1 15 15 GLU H H 1 8.72 . . 1 . . . . . . . . 2223 1 82 . 1 1 15 15 GLU HA H 1 4.15 . . 1 . . . . . . . . 2223 1 83 . 1 1 15 15 GLU HB2 H 1 2.1 . . 2 . . . . . . . . 2223 1 84 . 1 1 15 15 GLU HB3 H 1 1.96 . . 2 . . . . . . . . 2223 1 85 . 1 1 15 15 GLU HG2 H 1 2.45 . . 2 . . . . . . . . 2223 1 86 . 1 1 15 15 GLU HG3 H 1 2.34 . . 2 . . . . . . . . 2223 1 87 . 1 1 16 16 GLN H H 1 7.85 . . 1 . . . . . . . . 2223 1 88 . 1 1 16 16 GLN HA H 1 4.07 . . 1 . . . . . . . . 2223 1 89 . 1 1 16 16 GLN HB2 H 1 2.49 . . 2 . . . . . . . . 2223 1 90 . 1 1 16 16 GLN HB3 H 1 2.45 . . 2 . . . . . . . . 2223 1 91 . 1 1 16 16 GLN HG2 H 1 1.75 . . 1 . . . . . . . . 2223 1 92 . 1 1 16 16 GLN HG3 H 1 1.75 . . 1 . . . . . . . . 2223 1 93 . 1 1 16 16 GLN HE21 H 1 7.56 . . 2 . . . . . . . . 2223 1 94 . 1 1 16 16 GLN HE22 H 1 6.83 . . 2 . . . . . . . . 2223 1 95 . 1 1 17 17 MET H H 1 8.65 . . 1 . . . . . . . . 2223 1 96 . 1 1 17 17 MET HA H 1 4.55 . . 1 . . . . . . . . 2223 1 97 . 1 1 17 17 MET HB2 H 1 2.14 . . 1 . . . . . . . . 2223 1 98 . 1 1 17 17 MET HB3 H 1 2.14 . . 1 . . . . . . . . 2223 1 99 . 1 1 17 17 MET HG2 H 1 2.62 . . 2 . . . . . . . . 2223 1 100 . 1 1 17 17 MET HG3 H 1 2.59 . . 2 . . . . . . . . 2223 1 101 . 1 1 18 18 ALA H H 1 8.45 . . 1 . . . . . . . . 2223 1 102 . 1 1 18 18 ALA HA H 1 4.29 . . 1 . . . . . . . . 2223 1 103 . 1 1 18 18 ALA HB1 H 1 1.62 . . 1 . . . . . . . . 2223 1 104 . 1 1 18 18 ALA HB2 H 1 1.62 . . 1 . . . . . . . . 2223 1 105 . 1 1 18 18 ALA HB3 H 1 1.62 . . 1 . . . . . . . . 2223 1 106 . 1 1 19 19 GLN H H 1 8.01 . . 1 . . . . . . . . 2223 1 107 . 1 1 19 19 GLN HA H 1 4.19 . . 1 . . . . . . . . 2223 1 108 . 1 1 19 19 GLN HB2 H 1 2.24 . . 2 . . . . . . . . 2223 1 109 . 1 1 19 19 GLN HB3 H 1 2.18 . . 2 . . . . . . . . 2223 1 110 . 1 1 19 19 GLN HG2 H 1 2.55 . . 2 . . . . . . . . 2223 1 111 . 1 1 19 19 GLN HG3 H 1 2.48 . . 2 . . . . . . . . 2223 1 112 . 1 1 19 19 GLN HE21 H 1 7.59 . . 2 . . . . . . . . 2223 1 113 . 1 1 19 19 GLN HE22 H 1 6.79 . . 2 . . . . . . . . 2223 1 114 . 1 1 20 20 TYR H H 1 8.12 . . 1 . . . . . . . . 2223 1 115 . 1 1 20 20 TYR HA H 1 4.51 . . 1 . . . . . . . . 2223 1 116 . 1 1 20 20 TYR HB2 H 1 3.22 . . 1 . . . . . . . . 2223 1 117 . 1 1 20 20 TYR HB3 H 1 3.22 . . 1 . . . . . . . . 2223 1 118 . 1 1 20 20 TYR HD1 H 1 7.14 . . 1 . . . . . . . . 2223 1 119 . 1 1 20 20 TYR HD2 H 1 7.14 . . 1 . . . . . . . . 2223 1 120 . 1 1 20 20 TYR HE1 H 1 6.61 . . 1 . . . . . . . . 2223 1 121 . 1 1 20 20 TYR HE2 H 1 6.61 . . 1 . . . . . . . . 2223 1 122 . 1 1 21 21 ALA H H 1 8.63 . . 1 . . . . . . . . 2223 1 123 . 1 1 21 21 ALA HA H 1 3.69 . . 1 . . . . . . . . 2223 1 124 . 1 1 21 21 ALA HB1 H 1 1.63 . . 1 . . . . . . . . 2223 1 125 . 1 1 21 21 ALA HB2 H 1 1.63 . . 1 . . . . . . . . 2223 1 126 . 1 1 21 21 ALA HB3 H 1 1.63 . . 1 . . . . . . . . 2223 1 127 . 1 1 22 22 ALA H H 1 7.87 . . 1 . . . . . . . . 2223 1 128 . 1 1 22 22 ALA HA H 1 4.07 . . 1 . . . . . . . . 2223 1 129 . 1 1 22 22 ALA HB1 H 1 1.59 . . 1 . . . . . . . . 2223 1 130 . 1 1 22 22 ALA HB2 H 1 1.59 . . 1 . . . . . . . . 2223 1 131 . 1 1 22 22 ALA HB3 H 1 1.59 . . 1 . . . . . . . . 2223 1 132 . 1 1 23 23 GLU H H 1 8.35 . . 1 . . . . . . . . 2223 1 133 . 1 1 23 23 GLU HA H 1 4.08 . . 1 . . . . . . . . 2223 1 134 . 1 1 23 23 GLU HB2 H 1 2.43 . . 2 . . . . . . . . 2223 1 135 . 1 1 23 23 GLU HB3 H 1 2.33 . . 2 . . . . . . . . 2223 1 136 . 1 1 23 23 GLU HG2 H 1 2.64 . . 2 . . . . . . . . 2223 1 137 . 1 1 23 23 GLU HG3 H 1 2.05 . . 2 . . . . . . . . 2223 1 138 . 1 1 24 24 LEU H H 1 8.89 . . 1 . . . . . . . . 2223 1 139 . 1 1 24 24 LEU HA H 1 3.97 . . 1 . . . . . . . . 2223 1 140 . 1 1 24 24 LEU HB2 H 1 1.59 . . 1 . . . . . . . . 2223 1 141 . 1 1 24 24 LEU HB3 H 1 1.59 . . 1 . . . . . . . . 2223 1 142 . 1 1 24 24 LEU HG H 1 1.25 . . 1 . . . . . . . . 2223 1 143 . 1 1 24 24 LEU HD11 H 1 .69 . . 2 . . . . . . . . 2223 1 144 . 1 1 24 24 LEU HD12 H 1 .69 . . 2 . . . . . . . . 2223 1 145 . 1 1 24 24 LEU HD13 H 1 .69 . . 2 . . . . . . . . 2223 1 146 . 1 1 24 24 LEU HD21 H 1 .6 . . 2 . . . . . . . . 2223 1 147 . 1 1 24 24 LEU HD22 H 1 .6 . . 2 . . . . . . . . 2223 1 148 . 1 1 24 24 LEU HD23 H 1 .6 . . 2 . . . . . . . . 2223 1 149 . 1 1 25 25 ARG H H 1 8.22 . . 1 . . . . . . . . 2223 1 150 . 1 1 25 25 ARG HA H 1 3.89 . . 1 . . . . . . . . 2223 1 151 . 1 1 25 25 ARG HB2 H 1 1.96 . . 2 . . . . . . . . 2223 1 152 . 1 1 25 25 ARG HB3 H 1 1.89 . . 2 . . . . . . . . 2223 1 153 . 1 1 25 25 ARG HG2 H 1 1.55 . . 1 . . . . . . . . 2223 1 154 . 1 1 25 25 ARG HG3 H 1 1.55 . . 1 . . . . . . . . 2223 1 155 . 1 1 25 25 ARG HD2 H 1 3.17 . . 1 . . . . . . . . 2223 1 156 . 1 1 25 25 ARG HD3 H 1 3.17 . . 1 . . . . . . . . 2223 1 157 . 1 1 25 25 ARG HE H 1 7.17 . . 1 . . . . . . . . 2223 1 158 . 1 1 26 26 ARG H H 1 7.72 . . 1 . . . . . . . . 2223 1 159 . 1 1 26 26 ARG HA H 1 4.06 . . 1 . . . . . . . . 2223 1 160 . 1 1 26 26 ARG HB2 H 1 1.97 . . 2 . . . . . . . . 2223 1 161 . 1 1 26 26 ARG HB3 H 1 1.63 . . 2 . . . . . . . . 2223 1 162 . 1 1 26 26 ARG HG2 H 1 1.85 . . 1 . . . . . . . . 2223 1 163 . 1 1 26 26 ARG HG3 H 1 1.85 . . 1 . . . . . . . . 2223 1 164 . 1 1 26 26 ARG HD2 H 1 3.26 . . 1 . . . . . . . . 2223 1 165 . 1 1 26 26 ARG HD3 H 1 3.26 . . 1 . . . . . . . . 2223 1 166 . 1 1 26 26 ARG HE H 1 7.43 . . 1 . . . . . . . . 2223 1 167 . 1 1 27 27 TYR H H 1 8.22 . . 1 . . . . . . . . 2223 1 168 . 1 1 27 27 TYR HA H 1 4.28 . . 1 . . . . . . . . 2223 1 169 . 1 1 27 27 TYR HB2 H 1 3.29 . . 2 . . . . . . . . 2223 1 170 . 1 1 27 27 TYR HB3 H 1 3.19 . . 2 . . . . . . . . 2223 1 171 . 1 1 27 27 TYR HD1 H 1 7 . . 1 . . . . . . . . 2223 1 172 . 1 1 27 27 TYR HD2 H 1 7 . . 1 . . . . . . . . 2223 1 173 . 1 1 27 27 TYR HE1 H 1 6.65 . . 1 . . . . . . . . 2223 1 174 . 1 1 27 27 TYR HE2 H 1 6.65 . . 1 . . . . . . . . 2223 1 175 . 1 1 28 28 ILE H H 1 8.54 . . 1 . . . . . . . . 2223 1 176 . 1 1 28 28 ILE HA H 1 3.46 . . 1 . . . . . . . . 2223 1 177 . 1 1 28 28 ILE HB H 1 1.93 . . 1 . . . . . . . . 2223 1 178 . 1 1 28 28 ILE HG12 H 1 1.88 . . 2 . . . . . . . . 2223 1 179 . 1 1 28 28 ILE HG13 H 1 1.09 . . 2 . . . . . . . . 2223 1 180 . 1 1 28 28 ILE HG21 H 1 .99 . . 1 . . . . . . . . 2223 1 181 . 1 1 28 28 ILE HG22 H 1 .99 . . 1 . . . . . . . . 2223 1 182 . 1 1 28 28 ILE HG23 H 1 .99 . . 1 . . . . . . . . 2223 1 183 . 1 1 28 28 ILE HD11 H 1 .95 . . 1 . . . . . . . . 2223 1 184 . 1 1 28 28 ILE HD12 H 1 .95 . . 1 . . . . . . . . 2223 1 185 . 1 1 28 28 ILE HD13 H 1 .95 . . 1 . . . . . . . . 2223 1 186 . 1 1 29 29 ASN H H 1 7.9 . . 1 . . . . . . . . 2223 1 187 . 1 1 29 29 ASN HA H 1 4.39 . . 1 . . . . . . . . 2223 1 188 . 1 1 29 29 ASN HB2 H 1 2.94 . . 2 . . . . . . . . 2223 1 189 . 1 1 29 29 ASN HB3 H 1 2.81 . . 2 . . . . . . . . 2223 1 190 . 1 1 29 29 ASN HD21 H 1 7.58 . . 2 . . . . . . . . 2223 1 191 . 1 1 29 29 ASN HD22 H 1 6.86 . . 2 . . . . . . . . 2223 1 192 . 1 1 30 30 MET H H 1 7.82 . . 1 . . . . . . . . 2223 1 193 . 1 1 30 30 MET HA H 1 4.19 . . 1 . . . . . . . . 2223 1 194 . 1 1 30 30 MET HB2 H 1 2.16 . . 1 . . . . . . . . 2223 1 195 . 1 1 30 30 MET HB3 H 1 2.16 . . 1 . . . . . . . . 2223 1 196 . 1 1 30 30 MET HG2 H 1 2.74 . . 2 . . . . . . . . 2223 1 197 . 1 1 30 30 MET HG3 H 1 2.55 . . 2 . . . . . . . . 2223 1 198 . 1 1 31 31 LEU H H 1 7.75 . . 1 . . . . . . . . 2223 1 199 . 1 1 31 31 LEU HA H 1 4.07 . . 1 . . . . . . . . 2223 1 200 . 1 1 31 31 LEU HB2 H 1 1.65 . . 1 . . . . . . . . 2223 1 201 . 1 1 31 31 LEU HB3 H 1 1.65 . . 1 . . . . . . . . 2223 1 202 . 1 1 31 31 LEU HG H 1 1.43 . . 1 . . . . . . . . 2223 1 203 . 1 1 31 31 LEU HD11 H 1 .65 . . 2 . . . . . . . . 2223 1 204 . 1 1 31 31 LEU HD12 H 1 .65 . . 2 . . . . . . . . 2223 1 205 . 1 1 31 31 LEU HD13 H 1 .65 . . 2 . . . . . . . . 2223 1 206 . 1 1 31 31 LEU HD21 H 1 .61 . . 2 . . . . . . . . 2223 1 207 . 1 1 31 31 LEU HD22 H 1 .61 . . 2 . . . . . . . . 2223 1 208 . 1 1 31 31 LEU HD23 H 1 .61 . . 2 . . . . . . . . 2223 1 209 . 1 1 32 32 THR H H 1 7.73 . . 1 . . . . . . . . 2223 1 210 . 1 1 32 32 THR HA H 1 4.32 . . 1 . . . . . . . . 2223 1 211 . 1 1 32 32 THR HB H 1 4.32 . . 1 . . . . . . . . 2223 1 212 . 1 1 32 32 THR HG21 H 1 1.21 . . 1 . . . . . . . . 2223 1 213 . 1 1 32 32 THR HG22 H 1 1.21 . . 1 . . . . . . . . 2223 1 214 . 1 1 32 32 THR HG23 H 1 1.21 . . 1 . . . . . . . . 2223 1 215 . 1 1 33 33 ARG H H 1 7.7 . . 1 . . . . . . . . 2223 1 216 . 1 1 33 33 ARG HA H 1 4.59 . . 1 . . . . . . . . 2223 1 217 . 1 1 33 33 ARG HB2 H 1 1.84 . . 1 . . . . . . . . 2223 1 218 . 1 1 33 33 ARG HB3 H 1 1.84 . . 1 . . . . . . . . 2223 1 219 . 1 1 33 33 ARG HG2 H 1 1.72 . . 1 . . . . . . . . 2223 1 220 . 1 1 33 33 ARG HG3 H 1 1.72 . . 1 . . . . . . . . 2223 1 221 . 1 1 33 33 ARG HD2 H 1 3.18 . . 1 . . . . . . . . 2223 1 222 . 1 1 33 33 ARG HD3 H 1 3.18 . . 1 . . . . . . . . 2223 1 223 . 1 1 33 33 ARG HE H 1 7.16 . . 1 . . . . . . . . 2223 1 224 . 1 1 34 34 PRO HA H 1 4.36 . . 1 . . . . . . . . 2223 1 225 . 1 1 34 34 PRO HB2 H 1 2.23 . . 2 . . . . . . . . 2223 1 226 . 1 1 34 34 PRO HB3 H 1 1.73 . . 2 . . . . . . . . 2223 1 227 . 1 1 34 34 PRO HG2 H 1 1.98 . . 1 . . . . . . . . 2223 1 228 . 1 1 34 34 PRO HG3 H 1 1.98 . . 1 . . . . . . . . 2223 1 229 . 1 1 34 34 PRO HD2 H 1 3.77 . . 2 . . . . . . . . 2223 1 230 . 1 1 34 34 PRO HD3 H 1 3.59 . . 2 . . . . . . . . 2223 1 231 . 1 1 35 35 ARG H H 1 8.32 . . 1 . . . . . . . . 2223 1 232 . 1 1 35 35 ARG HA H 1 4.19 . . 1 . . . . . . . . 2223 1 233 . 1 1 35 35 ARG HB2 H 1 1.69 . . 1 . . . . . . . . 2223 1 234 . 1 1 35 35 ARG HB3 H 1 1.69 . . 1 . . . . . . . . 2223 1 235 . 1 1 35 35 ARG HG2 H 1 1.53 . . 2 . . . . . . . . 2223 1 236 . 1 1 35 35 ARG HG3 H 1 1.47 . . 2 . . . . . . . . 2223 1 237 . 1 1 35 35 ARG HD2 H 1 3.13 . . 1 . . . . . . . . 2223 1 238 . 1 1 35 35 ARG HD3 H 1 3.13 . . 1 . . . . . . . . 2223 1 239 . 1 1 35 35 ARG HE H 1 7.14 . . 1 . . . . . . . . 2223 1 240 . 1 1 36 36 TYC HT21 H 1 7.49 . . 1 . . . . . . . . 2223 1 241 . 1 1 36 36 TYC HT22 H 1 8.03 . . 1 . . . . . . . . 2223 1 242 . 1 1 36 36 TYC HA H 1 4.57 . . 1 . . . . . . . . 2223 1 243 . 1 1 36 36 TYC HB1 H 1 3.09 . . 2 . . . . . . . . 2223 1 244 . 1 1 36 36 TYC HB2 H 1 2.92 . . 2 . . . . . . . . 2223 1 245 . 1 1 36 36 TYC HD1 H 1 7.13 . . 1 . . . . . . . . 2223 1 246 . 1 1 36 36 TYC HD2 H 1 7.13 . . 1 . . . . . . . . 2223 1 247 . 1 1 36 36 TYC HE1 H 1 6.8 . . 1 . . . . . . . . 2223 1 248 . 1 1 36 36 TYC HE2 H 1 6.8 . . 1 . . . . . . . . 2223 1 stop_ save_