data_53 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 53 _Entry.Title ; Assignment of the 1H Nuclear Magnetic Resonance Spectrum of the Proteinase Inhibitor IIA from Bull Seminal Plasma by Two-dimensional Nuclear Magnetic Resonance at 500 MHz ; _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 Petr Strop . . . 53 2 Gerhard Wider . . . 53 3 Kurt Wuthrich . . . 53 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 256 53 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 7 . . 2010-06-10 . revision BMRB 'Complete natural source information' 53 6 . . 2008-07-11 . revision BMRB 'Updating non-standard residue' 53 5 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 53 4 . . 1996-04-12 . revision BMRB 'Error corrected in abrreviations given to non-polymers' 53 3 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 53 2 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 53 1 . . 2008-03-24 . original author . 53 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 53 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Strop, Petr, Wider, Gerhard, Wuthrich, Kurt, "Assignment of the 1H Nuclear Magnetic Resonance Spectrum of the Proteinase Inhibitor IIA from Bull Seminal Plasma by Two-dimensional Nuclear Magnetic Resonance at 500 MHz," J. Mol. Biol. 166, 641-667 (1983). ; _Citation.Title ; Assignment of the 1H Nuclear Magnetic Resonance Spectrum of the Proteinase Inhibitor IIA from Bull Seminal Plasma by Two-dimensional Nuclear Magnetic Resonance at 500 MHz ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 166 _Citation.Journal_issue . _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 641 _Citation.Page_last 667 _Citation.Year 1983 _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 Petr Strop . . . 53 1 2 Gerhard Wider . . . 53 1 3 Kurt Wuthrich . . . 53 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_proteinase_inhibitor_IIA _Assembly.Sf_category assembly _Assembly.Sf_framecode system_proteinase_inhibitor_IIA _Assembly.Entry_ID 53 _Assembly.ID 1 _Assembly.Name 'proteinase inhibitor IIA' _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 'proteinase inhibitor IIA' 1 $proteinase_inhibitor_IIA . . . . . . . . . 53 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'proteinase inhibitor IIA' system 53 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_proteinase_inhibitor_IIA _Entity.Sf_category entity _Entity.Sf_framecode proteinase_inhibitor_IIA _Entity.Entry_ID 53 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'proteinase inhibitor IIA' _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 ; XGAQVDCAEFKDPKVYCTRE SNPHCGSNGETYGNKCAFCK AVMKSGGKINLKHRGKC ; _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 57 _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 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 146 . bull_seminal_inhibitor_IIA . . . . . 98.25 57 100.00 100.00 3.19e-32 . . . . 53 1 2 no PDB 1BUS . "Solution Conformation Of Proteinase Inhibitor Iia From Bull Seminal Plasma By 1h Nuclear Magnetic Resonance And Distance Geomet" . . . . . 98.25 57 100.00 100.00 3.19e-32 . . . . 53 1 3 no PDB 2BUS . "Solution Conformation Of Proteinase Inhibitor Iia From Bull Seminal Plasma By 1h Nuclear Magnetic Resonance And Distance Geomet" . . . . . 98.25 57 100.00 100.00 3.19e-32 . . . . 53 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'proteinase inhibitor IIA' common 53 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 . PCA . 53 1 2 . GLY . 53 1 3 . ALA . 53 1 4 . GLN . 53 1 5 . VAL . 53 1 6 . ASP . 53 1 7 . CYS . 53 1 8 . ALA . 53 1 9 . GLU . 53 1 10 . PHE . 53 1 11 . LYS . 53 1 12 . ASP . 53 1 13 . PRO . 53 1 14 . LYS . 53 1 15 . VAL . 53 1 16 . TYR . 53 1 17 . CYS . 53 1 18 . THR . 53 1 19 . ARG . 53 1 20 . GLU . 53 1 21 . SER . 53 1 22 . ASN . 53 1 23 . PRO . 53 1 24 . HIS . 53 1 25 . CYS . 53 1 26 . GLY . 53 1 27 . SER . 53 1 28 . ASN . 53 1 29 . GLY . 53 1 30 . GLU . 53 1 31 . THR . 53 1 32 . TYR . 53 1 33 . GLY . 53 1 34 . ASN . 53 1 35 . LYS . 53 1 36 . CYS . 53 1 37 . ALA . 53 1 38 . PHE . 53 1 39 . CYS . 53 1 40 . LYS . 53 1 41 . ALA . 53 1 42 . VAL . 53 1 43 . MET . 53 1 44 . LYS . 53 1 45 . SER . 53 1 46 . GLY . 53 1 47 . GLY . 53 1 48 . LYS . 53 1 49 . ILE . 53 1 50 . ASN . 53 1 51 . LEU . 53 1 52 . LYS . 53 1 53 . HIS . 53 1 54 . ARG . 53 1 55 . GLY . 53 1 56 . LYS . 53 1 57 . CYS . 53 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 . PCA 1 1 53 1 . GLY 2 2 53 1 . ALA 3 3 53 1 . GLN 4 4 53 1 . VAL 5 5 53 1 . ASP 6 6 53 1 . CYS 7 7 53 1 . ALA 8 8 53 1 . GLU 9 9 53 1 . PHE 10 10 53 1 . LYS 11 11 53 1 . ASP 12 12 53 1 . PRO 13 13 53 1 . LYS 14 14 53 1 . VAL 15 15 53 1 . TYR 16 16 53 1 . CYS 17 17 53 1 . THR 18 18 53 1 . ARG 19 19 53 1 . GLU 20 20 53 1 . SER 21 21 53 1 . ASN 22 22 53 1 . PRO 23 23 53 1 . HIS 24 24 53 1 . CYS 25 25 53 1 . GLY 26 26 53 1 . SER 27 27 53 1 . ASN 28 28 53 1 . GLY 29 29 53 1 . GLU 30 30 53 1 . THR 31 31 53 1 . TYR 32 32 53 1 . GLY 33 33 53 1 . ASN 34 34 53 1 . LYS 35 35 53 1 . CYS 36 36 53 1 . ALA 37 37 53 1 . PHE 38 38 53 1 . CYS 39 39 53 1 . LYS 40 40 53 1 . ALA 41 41 53 1 . VAL 42 42 53 1 . MET 43 43 53 1 . LYS 44 44 53 1 . SER 45 45 53 1 . GLY 46 46 53 1 . GLY 47 47 53 1 . LYS 48 48 53 1 . ILE 49 49 53 1 . ASN 50 50 53 1 . LEU 51 51 53 1 . LYS 52 52 53 1 . HIS 53 53 53 1 . ARG 54 54 53 1 . GLY 55 55 53 1 . LYS 56 56 53 1 . CYS 57 57 53 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 53 _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 $proteinase_inhibitor_IIA . 9909 organism . 'Bos primigenius' cow . . Eukaryota Metazoa Bos primigenius generic . . . . . . . . . . . 'seminal plasma' . . . . . . . . 53 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 53 _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 $proteinase_inhibitor_IIA . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 53 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PCA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PCA _Chem_comp.Entry_ID 53 _Chem_comp.ID PCA _Chem_comp.Provenance PDB _Chem_comp.Name 'PYROGLUTAMIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code PCA _Chem_comp.PDB_code PCA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-12-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces PCC _Chem_comp.One_letter_code E _Chem_comp.Three_letter_code PCA _Chem_comp.Number_atoms_all 16 _Chem_comp.Number_atoms_nh 9 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/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 GLU _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H7 N O3' _Chem_comp.Formula_weight 129.114 _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 . _Chem_comp.Processing_site RCSB _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(=O)NC1C(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 53 PCA C1CC(=O)N[C@@H]1C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 53 PCA InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 InChI InChI 1.03 53 PCA O=C(O)C1NC(=O)CC1 SMILES ACDLabs 10.04 53 PCA OC(=O)[C@@H]1CCC(=O)N1 SMILES_CANONICAL CACTVS 3.341 53 PCA OC(=O)[CH]1CCC(=O)N1 SMILES CACTVS 3.341 53 PCA ODHCTXKNWHHXJC-VKHMYHEASA-N InChIKey InChI 1.03 53 PCA 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)-5-oxopyrrolidine-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 53 PCA 5-oxo-L-proline 'SYSTEMATIC NAME' ACDLabs 10.04 53 PCA 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 . . . . 38.821 . 57.719 . 67.990 . 0.713 0.531 -0.633 1 . 53 PCA CA CA CA CA . C . . S 0 . . . 1 no no . . . . 38.455 . 58.883 . 67.183 . -0.328 0.539 0.400 2 . 53 PCA CB CB CB CB . C . . N 0 . . . 1 no no . . . . 37.375 . 59.639 . 67.947 . -1.455 -0.368 -0.140 3 . 53 PCA CG CG CG CG . C . . N 0 . . . 1 no no . . . . 37.746 . 59.312 . 69.375 . -1.232 -0.272 -1.667 4 . 53 PCA CD CD CD CD . C . . N 0 . . . 1 no no . . . . 38.398 . 57.930 . 69.250 . 0.231 0.082 -1.807 5 . 53 PCA OE OE OE OE . O . . N 0 . . . 1 no no . . . . 38.575 . 57.133 . 70.197 . 0.876 -0.019 -2.829 6 . 53 PCA C C C C . C . . N 0 . . . 1 no no . . . . 39.640 . 59.813 . 66.967 . 0.214 -0.015 1.691 7 . 53 PCA O O O O . O . . N 0 . . . 1 no no . . . . 40.560 . 59.863 . 67.790 . 1.122 -0.812 1.672 8 . 53 PCA OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 39.626 . 60.540 . 65.853 . -0.311 0.374 2.863 9 . 53 PCA H H H HN . H . . N 0 . . . 1 no no . . . . 39.309 . 56.868 . 67.709 . 1.631 0.810 -0.489 10 . 53 PCA HA HA HA HA . H . . N 0 . . . 1 no no . . . . 38.103 . 58.540 . 66.181 . -0.700 1.552 0.552 11 . 53 PCA HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 37.293 . 60.725 . 67.710 . -1.331 -1.393 0.208 12 . 53 PCA HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 36.325 . 59.396 . 67.657 . -2.435 0.019 0.136 13 . 53 PCA HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 38.375 . 60.080 . 69.881 . -1.439 -1.230 -2.144 14 . 53 PCA HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 36.900 . 59.365 . 70.100 . -1.857 0.511 -2.095 15 . 53 PCA HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 40.365 . 61.120 . 65.718 . 0.036 0.018 3.692 16 . 53 PCA 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 . 53 PCA 2 . SING N CD no N 2 . 53 PCA 3 . SING N H no N 3 . 53 PCA 4 . SING CA CB no N 4 . 53 PCA 5 . SING CA C no N 5 . 53 PCA 6 . SING CA HA no N 6 . 53 PCA 7 . SING CB CG no N 7 . 53 PCA 8 . SING CB HB2 no N 8 . 53 PCA 9 . SING CB HB3 no N 9 . 53 PCA 10 . SING CG CD no N 10 . 53 PCA 11 . SING CG HG2 no N 11 . 53 PCA 12 . SING CG HG3 no N 12 . 53 PCA 13 . DOUB CD OE no N 13 . 53 PCA 14 . DOUB C O no N 14 . 53 PCA 15 . SING C OXT no N 15 . 53 PCA 16 . SING OXT HXT no N 16 . 53 PCA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 53 _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 53 _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 4.9 . na 53 1 temperature 318 . K 53 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 53 _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 53 _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' . . 53 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 53 _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 . . . . . . . . . . . . . . . . 53 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 53 _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 . TSP . . . . . ppm 0 . . . . . . 1 $entry_citation . . 1 $entry_citation 53 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 53 _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 . 53 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 PCA HA H 1 4.4 . . 1 . . . . . . . . 53 1 2 . 1 1 1 1 PCA HB3 H 1 2.59 . . 2 . . . . . . . . 53 1 3 . 1 1 1 1 PCA HB2 H 1 2.12 . . 2 . . . . . . . . 53 1 4 . 1 1 2 2 GLY H H 1 8.39 . . 1 . . . . . . . . 53 1 5 . 1 1 2 2 GLY HA2 H 1 4.03 . . 1 . . . . . . . . 53 1 6 . 1 1 2 2 GLY HA3 H 1 4.03 . . 1 . . . . . . . . 53 1 7 . 1 1 3 3 ALA H H 1 8.29 . . 1 . . . . . . . . 53 1 8 . 1 1 3 3 ALA HA H 1 4.42 . . 1 . . . . . . . . 53 1 9 . 1 1 3 3 ALA HB1 H 1 1.41 . . 1 . . . . . . . . 53 1 10 . 1 1 3 3 ALA HB2 H 1 1.41 . . 1 . . . . . . . . 53 1 11 . 1 1 3 3 ALA HB3 H 1 1.41 . . 1 . . . . . . . . 53 1 12 . 1 1 4 4 GLN H H 1 8.32 . . 1 . . . . . . . . 53 1 13 . 1 1 4 4 GLN HA H 1 4.4 . . 1 . . . . . . . . 53 1 14 . 1 1 4 4 GLN HB2 H 1 1.96 . . 2 . . . . . . . . 53 1 15 . 1 1 4 4 GLN HB3 H 1 2.15 . . 2 . . . . . . . . 53 1 16 . 1 1 4 4 GLN HG2 H 1 2.37 . . 1 . . . . . . . . 53 1 17 . 1 1 4 4 GLN HG3 H 1 2.37 . . 1 . . . . . . . . 53 1 18 . 1 1 5 5 VAL H H 1 8.26 . . 1 . . . . . . . . 53 1 19 . 1 1 5 5 VAL HA H 1 4.22 . . 1 . . . . . . . . 53 1 20 . 1 1 5 5 VAL HB H 1 2.17 . . 1 . . . . . . . . 53 1 21 . 1 1 5 5 VAL HG11 H 1 1.01 . . 1 . . . . . . . . 53 1 22 . 1 1 5 5 VAL HG12 H 1 1.01 . . 1 . . . . . . . . 53 1 23 . 1 1 5 5 VAL HG13 H 1 1.01 . . 1 . . . . . . . . 53 1 24 . 1 1 5 5 VAL HG21 H 1 1.01 . . 1 . . . . . . . . 53 1 25 . 1 1 5 5 VAL HG22 H 1 1.01 . . 1 . . . . . . . . 53 1 26 . 1 1 5 5 VAL HG23 H 1 1.01 . . 1 . . . . . . . . 53 1 27 . 1 1 6 6 ASP H H 1 8.58 . . 1 . . . . . . . . 53 1 28 . 1 1 6 6 ASP HA H 1 4.78 . . 1 . . . . . . . . 53 1 29 . 1 1 6 6 ASP HB2 H 1 2.67 . . 2 . . . . . . . . 53 1 30 . 1 1 6 6 ASP HB3 H 1 2.91 . . 2 . . . . . . . . 53 1 31 . 1 1 7 7 CYS H H 1 8.63 . . 1 . . . . . . . . 53 1 32 . 1 1 7 7 CYS HA H 1 5.16 . . 1 . . . . . . . . 53 1 33 . 1 1 7 7 CYS HB2 H 1 2.78 . . 2 . . . . . . . . 53 1 34 . 1 1 7 7 CYS HB3 H 1 3.45 . . 2 . . . . . . . . 53 1 35 . 1 1 8 8 ALA H H 1 8.23 . . 1 . . . . . . . . 53 1 36 . 1 1 8 8 ALA HA H 1 3.93 . . 1 . . . . . . . . 53 1 37 . 1 1 8 8 ALA HB1 H 1 1.51 . . 1 . . . . . . . . 53 1 38 . 1 1 8 8 ALA HB2 H 1 1.51 . . 1 . . . . . . . . 53 1 39 . 1 1 8 8 ALA HB3 H 1 1.51 . . 1 . . . . . . . . 53 1 40 . 1 1 9 9 GLU H H 1 8.88 . . 1 . . . . . . . . 53 1 41 . 1 1 9 9 GLU HA H 1 4 . . 1 . . . . . . . . 53 1 42 . 1 1 9 9 GLU HB2 H 1 1.41 . . 2 . . . . . . . . 53 1 43 . 1 1 9 9 GLU HB3 H 1 1.57 . . 2 . . . . . . . . 53 1 44 . 1 1 10 10 PHE H H 1 7.64 . . 1 . . . . . . . . 53 1 45 . 1 1 10 10 PHE HA H 1 4.73 . . 1 . . . . . . . . 53 1 46 . 1 1 10 10 PHE HB2 H 1 2.51 . . 2 . . . . . . . . 53 1 47 . 1 1 10 10 PHE HB3 H 1 3.4 . . 2 . . . . . . . . 53 1 48 . 1 1 10 10 PHE HD1 H 1 7.16 . . 1 . . . . . . . . 53 1 49 . 1 1 10 10 PHE HD2 H 1 7.16 . . 1 . . . . . . . . 53 1 50 . 1 1 10 10 PHE HE1 H 1 7.27 . . 1 . . . . . . . . 53 1 51 . 1 1 10 10 PHE HE2 H 1 7.27 . . 1 . . . . . . . . 53 1 52 . 1 1 10 10 PHE HZ H 1 7.27 . . 1 . . . . . . . . 53 1 53 . 1 1 11 11 LYS H H 1 7.36 . . 1 . . . . . . . . 53 1 54 . 1 1 11 11 LYS HA H 1 4.04 . . 1 . . . . . . . . 53 1 55 . 1 1 11 11 LYS HB2 H 1 1.83 . . 1 . . . . . . . . 53 1 56 . 1 1 11 11 LYS HB3 H 1 1.83 . . 1 . . . . . . . . 53 1 57 . 1 1 12 12 ASP H H 1 7.71 . . 1 . . . . . . . . 53 1 58 . 1 1 12 12 ASP HA H 1 4.75 . . 1 . . . . . . . . 53 1 59 . 1 1 12 12 ASP HB2 H 1 2.57 . . 2 . . . . . . . . 53 1 60 . 1 1 12 12 ASP HB3 H 1 2.78 . . 2 . . . . . . . . 53 1 61 . 1 1 13 13 PRO HA H 1 4.41 . . 1 . . . . . . . . 53 1 62 . 1 1 13 13 PRO HB2 H 1 2.02 . . 2 . . . . . . . . 53 1 63 . 1 1 13 13 PRO HB3 H 1 2.47 . . 2 . . . . . . . . 53 1 64 . 1 1 13 13 PRO HD2 H 1 3.8 . . 1 . . . . . . . . 53 1 65 . 1 1 13 13 PRO HD3 H 1 3.8 . . 1 . . . . . . . . 53 1 66 . 1 1 14 14 LYS H H 1 8.49 . . 1 . . . . . . . . 53 1 67 . 1 1 14 14 LYS HA H 1 4.17 . . 1 . . . . . . . . 53 1 68 . 1 1 14 14 LYS HB2 H 1 1.79 . . 1 . . . . . . . . 53 1 69 . 1 1 14 14 LYS HB3 H 1 1.79 . . 1 . . . . . . . . 53 1 70 . 1 1 15 15 VAL H H 1 7.43 . . 1 . . . . . . . . 53 1 71 . 1 1 15 15 VAL HA H 1 3.92 . . 1 . . . . . . . . 53 1 72 . 1 1 15 15 VAL HB H 1 2.12 . . 1 . . . . . . . . 53 1 73 . 1 1 15 15 VAL HG11 H 1 1.04 . . 1 . . . . . . . . 53 1 74 . 1 1 15 15 VAL HG12 H 1 1.04 . . 1 . . . . . . . . 53 1 75 . 1 1 15 15 VAL HG13 H 1 1.04 . . 1 . . . . . . . . 53 1 76 . 1 1 15 15 VAL HG21 H 1 1.04 . . 1 . . . . . . . . 53 1 77 . 1 1 15 15 VAL HG22 H 1 1.04 . . 1 . . . . . . . . 53 1 78 . 1 1 15 15 VAL HG23 H 1 1.04 . . 1 . . . . . . . . 53 1 79 . 1 1 16 16 TYR H H 1 8.19 . . 1 . . . . . . . . 53 1 80 . 1 1 16 16 TYR HA H 1 4.78 . . 1 . . . . . . . . 53 1 81 . 1 1 16 16 TYR HB2 H 1 2.93 . . 2 . . . . . . . . 53 1 82 . 1 1 16 16 TYR HB3 H 1 3.06 . . 2 . . . . . . . . 53 1 83 . 1 1 16 16 TYR HD1 H 1 7.15 . . 1 . . . . . . . . 53 1 84 . 1 1 16 16 TYR HD2 H 1 7.15 . . 1 . . . . . . . . 53 1 85 . 1 1 16 16 TYR HE1 H 1 6.85 . . 1 . . . . . . . . 53 1 86 . 1 1 16 16 TYR HE2 H 1 6.85 . . 1 . . . . . . . . 53 1 87 . 1 1 17 17 CYS H H 1 8.58 . . 1 . . . . . . . . 53 1 88 . 1 1 17 17 CYS HA H 1 5.03 . . 1 . . . . . . . . 53 1 89 . 1 1 17 17 CYS HB2 H 1 2.8 . . 2 . . . . . . . . 53 1 90 . 1 1 17 17 CYS HB3 H 1 3.35 . . 2 . . . . . . . . 53 1 91 . 1 1 18 18 THR H H 1 8.33 . . 1 . . . . . . . . 53 1 92 . 1 1 18 18 THR HA H 1 4.57 . . 1 . . . . . . . . 53 1 93 . 1 1 18 18 THR HB H 1 4.67 . . 1 . . . . . . . . 53 1 94 . 1 1 18 18 THR HG21 H 1 1.4 . . 1 . . . . . . . . 53 1 95 . 1 1 18 18 THR HG22 H 1 1.4 . . 1 . . . . . . . . 53 1 96 . 1 1 18 18 THR HG23 H 1 1.4 . . 1 . . . . . . . . 53 1 97 . 1 1 19 19 ARG H H 1 8.28 . . 1 . . . . . . . . 53 1 98 . 1 1 19 19 ARG HA H 1 4.36 . . 1 . . . . . . . . 53 1 99 . 1 1 19 19 ARG HB2 H 1 1.72 . . 2 . . . . . . . . 53 1 100 . 1 1 19 19 ARG HB3 H 1 2.09 . . 2 . . . . . . . . 53 1 101 . 1 1 20 20 GLU H H 1 8.05 . . 1 . . . . . . . . 53 1 102 . 1 1 20 20 GLU HA H 1 4.18 . . 1 . . . . . . . . 53 1 103 . 1 1 20 20 GLU HB2 H 1 2.02 . . 1 . . . . . . . . 53 1 104 . 1 1 20 20 GLU HB3 H 1 2.02 . . 1 . . . . . . . . 53 1 105 . 1 1 21 21 SER H H 1 8.75 . . 1 . . . . . . . . 53 1 106 . 1 1 21 21 SER HA H 1 4.75 . . 1 . . . . . . . . 53 1 107 . 1 1 21 21 SER HB2 H 1 3.82 . . 2 . . . . . . . . 53 1 108 . 1 1 21 21 SER HB3 H 1 3.93 . . 2 . . . . . . . . 53 1 109 . 1 1 22 22 ASN H H 1 9.05 . . 1 . . . . . . . . 53 1 110 . 1 1 22 22 ASN HA H 1 5.06 . . 1 . . . . . . . . 53 1 111 . 1 1 22 22 ASN HB2 H 1 2.96 . . 2 . . . . . . . . 53 1 112 . 1 1 22 22 ASN HB3 H 1 3.02 . . 2 . . . . . . . . 53 1 113 . 1 1 22 22 ASN HD21 H 1 7.01 . . 2 . . . . . . . . 53 1 114 . 1 1 22 22 ASN HD22 H 1 7.76 . . 2 . . . . . . . . 53 1 115 . 1 1 23 23 PRO HA H 1 4.78 . . 1 . . . . . . . . 53 1 116 . 1 1 23 23 PRO HB2 H 1 1.48 . . 2 . . . . . . . . 53 1 117 . 1 1 23 23 PRO HB3 H 1 2.14 . . 2 . . . . . . . . 53 1 118 . 1 1 23 23 PRO HG2 H 1 2 . . 2 . . . . . . . . 53 1 119 . 1 1 23 23 PRO HG3 H 1 2.08 . . 2 . . . . . . . . 53 1 120 . 1 1 23 23 PRO HD2 H 1 3.78 . . 2 . . . . . . . . 53 1 121 . 1 1 23 23 PRO HD3 H 1 3.67 . . 2 . . . . . . . . 53 1 122 . 1 1 24 24 HIS H H 1 9.25 . . 1 . . . . . . . . 53 1 123 . 1 1 24 24 HIS HA H 1 4.22 . . 1 . . . . . . . . 53 1 124 . 1 1 24 24 HIS HB2 H 1 2.31 . . 2 . . . . . . . . 53 1 125 . 1 1 24 24 HIS HB3 H 1 2.61 . . 2 . . . . . . . . 53 1 126 . 1 1 24 24 HIS HD2 H 1 6.12 . . 1 . . . . . . . . 53 1 127 . 1 1 24 24 HIS HE1 H 1 7.53 . . 1 . . . . . . . . 53 1 128 . 1 1 25 25 CYS H H 1 8.29 . . 1 . . . . . . . . 53 1 129 . 1 1 25 25 CYS HA H 1 5.19 . . 1 . . . . . . . . 53 1 130 . 1 1 25 25 CYS HB2 H 1 2.57 . . 2 . . . . . . . . 53 1 131 . 1 1 25 25 CYS HB3 H 1 1.85 . . 2 . . . . . . . . 53 1 132 . 1 1 26 26 GLY H H 1 9.53 . . 1 . . . . . . . . 53 1 133 . 1 1 26 26 GLY HA2 H 1 4.94 . . 2 . . . . . . . . 53 1 134 . 1 1 26 26 GLY HA3 H 1 4.52 . . 2 . . . . . . . . 53 1 135 . 1 1 27 27 SER H H 1 9.43 . . 1 . . . . . . . . 53 1 136 . 1 1 27 27 SER HA H 1 4.08 . . 1 . . . . . . . . 53 1 137 . 1 1 27 27 SER HB2 H 1 4.27 . . 2 . . . . . . . . 53 1 138 . 1 1 27 27 SER HB3 H 1 3.89 . . 2 . . . . . . . . 53 1 139 . 1 1 28 28 ASN H H 1 8.95 . . 1 . . . . . . . . 53 1 140 . 1 1 28 28 ASN HA H 1 4.52 . . 1 . . . . . . . . 53 1 141 . 1 1 28 28 ASN HB2 H 1 2.7 . . 2 . . . . . . . . 53 1 142 . 1 1 28 28 ASN HB3 H 1 3.05 . . 2 . . . . . . . . 53 1 143 . 1 1 29 29 GLY H H 1 8.52 . . 1 . . . . . . . . 53 1 144 . 1 1 29 29 GLY HA2 H 1 4.14 . . 2 . . . . . . . . 53 1 145 . 1 1 29 29 GLY HA3 H 1 3.79 . . 2 . . . . . . . . 53 1 146 . 1 1 30 30 GLU H H 1 7.72 . . 1 . . . . . . . . 53 1 147 . 1 1 30 30 GLU HA H 1 4.35 . . 1 . . . . . . . . 53 1 148 . 1 1 30 30 GLU HB2 H 1 1.65 . . 2 . . . . . . . . 53 1 149 . 1 1 30 30 GLU HB3 H 1 1.94 . . 2 . . . . . . . . 53 1 150 . 1 1 31 31 THR H H 1 8.3 . . 1 . . . . . . . . 53 1 151 . 1 1 31 31 THR HA H 1 4.65 . . 1 . . . . . . . . 53 1 152 . 1 1 31 31 THR HB H 1 4 . . 1 . . . . . . . . 53 1 153 . 1 1 31 31 THR HG21 H 1 1.13 . . 1 . . . . . . . . 53 1 154 . 1 1 31 31 THR HG22 H 1 1.13 . . 1 . . . . . . . . 53 1 155 . 1 1 31 31 THR HG23 H 1 1.13 . . 1 . . . . . . . . 53 1 156 . 1 1 32 32 TYR H H 1 9.5 . . 1 . . . . . . . . 53 1 157 . 1 1 32 32 TYR HA H 1 4.55 . . 1 . . . . . . . . 53 1 158 . 1 1 32 32 TYR HB2 H 1 2.91 . . 2 . . . . . . . . 53 1 159 . 1 1 32 32 TYR HB3 H 1 3.02 . . 2 . . . . . . . . 53 1 160 . 1 1 32 32 TYR HD1 H 1 7.1 . . 1 . . . . . . . . 53 1 161 . 1 1 32 32 TYR HD2 H 1 7.1 . . 1 . . . . . . . . 53 1 162 . 1 1 33 33 GLY H H 1 9.18 . . 1 . . . . . . . . 53 1 163 . 1 1 33 33 GLY HA2 H 1 3.75 . . 2 . . . . . . . . 53 1 164 . 1 1 33 33 GLY HA3 H 1 3.99 . . 2 . . . . . . . . 53 1 165 . 1 1 34 34 ASN H H 1 7.37 . . 1 . . . . . . . . 53 1 166 . 1 1 34 34 ASN HA H 1 5.13 . . 1 . . . . . . . . 53 1 167 . 1 1 34 34 ASN HB2 H 1 3.16 . . 2 . . . . . . . . 53 1 168 . 1 1 34 34 ASN HB3 H 1 3.55 . . 2 . . . . . . . . 53 1 169 . 1 1 34 34 ASN HD21 H 1 6.32 . . 2 . . . . . . . . 53 1 170 . 1 1 34 34 ASN HD22 H 1 7.78 . . 2 . . . . . . . . 53 1 171 . 1 1 35 35 LYS H H 1 8.6 . . 1 . . . . . . . . 53 1 172 . 1 1 35 35 LYS HA H 1 2.93 . . 1 . . . . . . . . 53 1 173 . 1 1 35 35 LYS HB2 H 1 1.82 . . 2 . . . . . . . . 53 1 174 . 1 1 35 35 LYS HB3 H 1 1.72 . . 2 . . . . . . . . 53 1 175 . 1 1 36 36 CYS H H 1 7.92 . . 1 . . . . . . . . 53 1 176 . 1 1 36 36 CYS HA H 1 2.44 . . 1 . . . . . . . . 53 1 177 . 1 1 36 36 CYS HB2 H 1 2.93 . . 1 . . . . . . . . 53 1 178 . 1 1 36 36 CYS HB3 H 1 2.93 . . 1 . . . . . . . . 53 1 179 . 1 1 37 37 ALA H H 1 8.45 . . 1 . . . . . . . . 53 1 180 . 1 1 37 37 ALA HA H 1 3.91 . . 1 . . . . . . . . 53 1 181 . 1 1 37 37 ALA HB1 H 1 1.58 . . 1 . . . . . . . . 53 1 182 . 1 1 37 37 ALA HB2 H 1 1.58 . . 1 . . . . . . . . 53 1 183 . 1 1 37 37 ALA HB3 H 1 1.58 . . 1 . . . . . . . . 53 1 184 . 1 1 38 38 PHE H H 1 7.92 . . 1 . . . . . . . . 53 1 185 . 1 1 38 38 PHE HA H 1 3.4 . . 1 . . . . . . . . 53 1 186 . 1 1 38 38 PHE HB2 H 1 2.72 . . 2 . . . . . . . . 53 1 187 . 1 1 38 38 PHE HB3 H 1 2.78 . . 2 . . . . . . . . 53 1 188 . 1 1 38 38 PHE HD1 H 1 6.86 . . 1 . . . . . . . . 53 1 189 . 1 1 38 38 PHE HD2 H 1 6.86 . . 1 . . . . . . . . 53 1 190 . 1 1 38 38 PHE HE1 H 1 7.03 . . 1 . . . . . . . . 53 1 191 . 1 1 38 38 PHE HE2 H 1 7.03 . . 1 . . . . . . . . 53 1 192 . 1 1 38 38 PHE HZ H 1 6.88 . . 1 . . . . . . . . 53 1 193 . 1 1 39 39 CYS H H 1 8.83 . . 1 . . . . . . . . 53 1 194 . 1 1 39 39 CYS HA H 1 3.97 . . 1 . . . . . . . . 53 1 195 . 1 1 39 39 CYS HB2 H 1 2.79 . . 2 . . . . . . . . 53 1 196 . 1 1 39 39 CYS HB3 H 1 2.71 . . 2 . . . . . . . . 53 1 197 . 1 1 40 40 LYS H H 1 8.72 . . 1 . . . . . . . . 53 1 198 . 1 1 40 40 LYS HA H 1 3.95 . . 1 . . . . . . . . 53 1 199 . 1 1 40 40 LYS HB2 H 1 1.77 . . 2 . . . . . . . . 53 1 200 . 1 1 40 40 LYS HB3 H 1 1.97 . . 2 . . . . . . . . 53 1 201 . 1 1 41 41 ALA H H 1 7.23 . . 1 . . . . . . . . 53 1 202 . 1 1 41 41 ALA HA H 1 4.06 . . 1 . . . . . . . . 53 1 203 . 1 1 41 41 ALA HB1 H 1 1.16 . . 1 . . . . . . . . 53 1 204 . 1 1 41 41 ALA HB2 H 1 1.16 . . 1 . . . . . . . . 53 1 205 . 1 1 41 41 ALA HB3 H 1 1.16 . . 1 . . . . . . . . 53 1 206 . 1 1 42 42 VAL H H 1 8.21 . . 1 . . . . . . . . 53 1 207 . 1 1 42 42 VAL HA H 1 3.12 . . 1 . . . . . . . . 53 1 208 . 1 1 42 42 VAL HB H 1 2.01 . . 1 . . . . . . . . 53 1 209 . 1 1 42 42 VAL HG11 H 1 .1 . . 2 . . . . . . . . 53 1 210 . 1 1 42 42 VAL HG12 H 1 .1 . . 2 . . . . . . . . 53 1 211 . 1 1 42 42 VAL HG13 H 1 .1 . . 2 . . . . . . . . 53 1 212 . 1 1 42 42 VAL HG21 H 1 .78 . . 2 . . . . . . . . 53 1 213 . 1 1 42 42 VAL HG22 H 1 .78 . . 2 . . . . . . . . 53 1 214 . 1 1 42 42 VAL HG23 H 1 .78 . . 2 . . . . . . . . 53 1 215 . 1 1 43 43 MET H H 1 8.13 . . 1 . . . . . . . . 53 1 216 . 1 1 43 43 MET HA H 1 4.22 . . 1 . . . . . . . . 53 1 217 . 1 1 43 43 MET HB2 H 1 2.13 . . 1 . . . . . . . . 53 1 218 . 1 1 43 43 MET HB3 H 1 2.13 . . 1 . . . . . . . . 53 1 219 . 1 1 43 43 MET HE1 H 1 2.02 . . 1 . . . . . . . . 53 1 220 . 1 1 43 43 MET HE2 H 1 2.02 . . 1 . . . . . . . . 53 1 221 . 1 1 43 43 MET HE3 H 1 2.02 . . 1 . . . . . . . . 53 1 222 . 1 1 44 44 LYS H H 1 8.26 . . 1 . . . . . . . . 53 1 223 . 1 1 44 44 LYS HA H 1 4.14 . . 1 . . . . . . . . 53 1 224 . 1 1 44 44 LYS HB2 H 1 1.95 . . 1 . . . . . . . . 53 1 225 . 1 1 44 44 LYS HB3 H 1 1.95 . . 1 . . . . . . . . 53 1 226 . 1 1 45 45 SER H H 1 7.86 . . 1 . . . . . . . . 53 1 227 . 1 1 45 45 SER HA H 1 4.53 . . 1 . . . . . . . . 53 1 228 . 1 1 45 45 SER HB2 H 1 4.23 . . 2 . . . . . . . . 53 1 229 . 1 1 45 45 SER HB3 H 1 4.01 . . 2 . . . . . . . . 53 1 230 . 1 1 46 46 GLY H H 1 8.03 . . 1 . . . . . . . . 53 1 231 . 1 1 46 46 GLY HA2 H 1 3.96 . . 2 . . . . . . . . 53 1 232 . 1 1 46 46 GLY HA3 H 1 4.03 . . 2 . . . . . . . . 53 1 233 . 1 1 47 47 GLY H H 1 8.19 . . 1 . . . . . . . . 53 1 234 . 1 1 47 47 GLY HA2 H 1 3.5 . . 2 . . . . . . . . 53 1 235 . 1 1 47 47 GLY HA3 H 1 4.18 . . 2 . . . . . . . . 53 1 236 . 1 1 48 48 LYS H H 1 7.29 . . 1 . . . . . . . . 53 1 237 . 1 1 48 48 LYS HA H 1 4.17 . . 1 . . . . . . . . 53 1 238 . 1 1 48 48 LYS HB2 H 1 1.73 . . 2 . . . . . . . . 53 1 239 . 1 1 48 48 LYS HB3 H 1 1.89 . . 2 . . . . . . . . 53 1 240 . 1 1 49 49 ILE H H 1 7.09 . . 1 . . . . . . . . 53 1 241 . 1 1 49 49 ILE HA H 1 3.94 . . 1 . . . . . . . . 53 1 242 . 1 1 49 49 ILE HB H 1 1.32 . . 1 . . . . . . . . 53 1 243 . 1 1 49 49 ILE HG12 H 1 .88 . . 2 . . . . . . . . 53 1 244 . 1 1 49 49 ILE HG13 H 1 1.48 . . 2 . . . . . . . . 53 1 245 . 1 1 49 49 ILE HG21 H 1 .78 . . 1 . . . . . . . . 53 1 246 . 1 1 49 49 ILE HG22 H 1 .78 . . 1 . . . . . . . . 53 1 247 . 1 1 49 49 ILE HG23 H 1 .78 . . 1 . . . . . . . . 53 1 248 . 1 1 49 49 ILE HD11 H 1 .79 . . 1 . . . . . . . . 53 1 249 . 1 1 49 49 ILE HD12 H 1 .79 . . 1 . . . . . . . . 53 1 250 . 1 1 49 49 ILE HD13 H 1 .79 . . 1 . . . . . . . . 53 1 251 . 1 1 50 50 ASN H H 1 8.74 . . 1 . . . . . . . . 53 1 252 . 1 1 50 50 ASN HA H 1 5.03 . . 1 . . . . . . . . 53 1 253 . 1 1 50 50 ASN HB2 H 1 2.8 . . 2 . . . . . . . . 53 1 254 . 1 1 50 50 ASN HB3 H 1 2.87 . . 2 . . . . . . . . 53 1 255 . 1 1 51 51 LEU H H 1 8.95 . . 1 . . . . . . . . 53 1 256 . 1 1 51 51 LEU HA H 1 4.26 . . 1 . . . . . . . . 53 1 257 . 1 1 51 51 LEU HB2 H 1 1.21 . . 2 . . . . . . . . 53 1 258 . 1 1 51 51 LEU HB3 H 1 1.98 . . 2 . . . . . . . . 53 1 259 . 1 1 51 51 LEU HG H 1 .97 . . 1 . . . . . . . . 53 1 260 . 1 1 51 51 LEU HD11 H 1 .19 . . 2 . . . . . . . . 53 1 261 . 1 1 51 51 LEU HD12 H 1 .19 . . 2 . . . . . . . . 53 1 262 . 1 1 51 51 LEU HD13 H 1 .19 . . 2 . . . . . . . . 53 1 263 . 1 1 51 51 LEU HD21 H 1 .67 . . 2 . . . . . . . . 53 1 264 . 1 1 51 51 LEU HD22 H 1 .67 . . 2 . . . . . . . . 53 1 265 . 1 1 51 51 LEU HD23 H 1 .67 . . 2 . . . . . . . . 53 1 266 . 1 1 52 52 LYS H H 1 8.98 . . 1 . . . . . . . . 53 1 267 . 1 1 52 52 LYS HA H 1 4.35 . . 1 . . . . . . . . 53 1 268 . 1 1 52 52 LYS HB2 H 1 1.28 . . 2 . . . . . . . . 53 1 269 . 1 1 52 52 LYS HB3 H 1 1.55 . . 2 . . . . . . . . 53 1 270 . 1 1 53 53 HIS H H 1 7.06 . . 1 . . . . . . . . 53 1 271 . 1 1 53 53 HIS HA H 1 4.58 . . 1 . . . . . . . . 53 1 272 . 1 1 53 53 HIS HB2 H 1 3.21 . . 2 . . . . . . . . 53 1 273 . 1 1 53 53 HIS HB3 H 1 3.85 . . 2 . . . . . . . . 53 1 274 . 1 1 53 53 HIS HD2 H 1 7.08 . . 1 . . . . . . . . 53 1 275 . 1 1 53 53 HIS HE1 H 1 8.83 . . 1 . . . . . . . . 53 1 276 . 1 1 54 54 ARG H H 1 9.15 . . 1 . . . . . . . . 53 1 277 . 1 1 54 54 ARG HA H 1 3.83 . . 1 . . . . . . . . 53 1 278 . 1 1 54 54 ARG HB2 H 1 1.65 . . 2 . . . . . . . . 53 1 279 . 1 1 54 54 ARG HB3 H 1 1.77 . . 2 . . . . . . . . 53 1 280 . 1 1 55 55 GLY H H 1 8 . . 1 . . . . . . . . 53 1 281 . 1 1 55 55 GLY HA2 H 1 3.56 . . 2 . . . . . . . . 53 1 282 . 1 1 55 55 GLY HA3 H 1 4.56 . . 2 . . . . . . . . 53 1 283 . 1 1 56 56 LYS H H 1 7.98 . . 1 . . . . . . . . 53 1 284 . 1 1 56 56 LYS HA H 1 4.06 . . 1 . . . . . . . . 53 1 285 . 1 1 56 56 LYS HB2 H 1 1.79 . . 1 . . . . . . . . 53 1 286 . 1 1 56 56 LYS HB3 H 1 1.79 . . 1 . . . . . . . . 53 1 287 . 1 1 57 57 CYS H H 1 8.13 . . 1 . . . . . . . . 53 1 288 . 1 1 57 57 CYS HA H 1 4.41 . . 1 . . . . . . . . 53 1 289 . 1 1 57 57 CYS HB2 H 1 3.15 . . 2 . . . . . . . . 53 1 290 . 1 1 57 57 CYS HB3 H 1 2.56 . . 2 . . . . . . . . 53 1 stop_ save_