data_4201 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4201 _Entry.Title ; Role of the 6-20 Disulfide Bridge in the Structure and Activity of Epidermal Growth Factor ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1998-09-14 _Entry.Accession_date 1998-09-14 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _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 K. Barnham . J. . 4201 2 A. Torres . M. . 4201 3 D. Alewood . . . 4201 4 P. Alewood . F. . 4201 5 T. Domagala . . . 4201 6 E. Nice . C. . 4201 7 R. Norton . S. . 4201 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4201 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 244 4201 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 . . . 2008-07-10 . update BMRB 'Updating non-standard residue' 4201 . . . 2002-07-12 . update BMRB 'Modify the saveframe name.' 4201 . . . 2000-03-08 . original author 'Original release.' 4201 1 . . 2008-03-24 . original author . 4201 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1A3P 'BMRB Entry Tracking System' 4201 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4201 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 99180407 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Barnham, K.J., Torres, A.M., Alewood, D., Alewood, P.F., Domagala, T., Nice, E.C., and Norton, R.S., "Role of the 6-20 Disulfide Bridge in the Structure and Activity of Epidermal Growth Factor," Protein Sci. 7, 1738-1749 (1998). ; _Citation.Title ; Role of the 6-20 Disulfide Bridge in the Structure and Activity of Epidermal Growth Factor ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full 'Protein Science' _Citation.Journal_volume 7 _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 1738 _Citation.Page_last 1749 _Citation.Year 1998 _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 K. Barnham . J. . 4201 1 2 A. Torres . M. . 4201 1 3 D. Alewood . . . 4201 1 4 P. Alewood . F. . 4201 1 5 T. Domagala . . . 4201 1 6 E. Nice . C. . 4201 1 7 R. Norton . S. . 4201 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'disulfide connectivities' 4201 1 'murine epidermal growth factor' 4201 1 stop_ save_ save_reference_one _Citation.Sf_category citations _Citation.Sf_framecode reference_one _Citation.Entry_ID 4201 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Wishart, D. S., Bigam, C. G., Yao, J., Abildgaard, F., Dyson, H. J., Oldfield, E., Markley, J. L., and Sykes, B. D. J. Biomol. NMR 6, 135-140 (1995). ; _Citation.Title . _Citation.Status . _Citation.Type . _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _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 . _Citation.Page_last . _Citation.Year . _Citation.Details . save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_ABA6_20_mEGF4-48 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_ABA6_20_mEGF4-48 _Assembly.Entry_ID 4201 _Assembly.ID 1 _Assembly.Name '[ABA6,20] mEGF4-48' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4201 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 '[ABA6,20] mEGF4-48' 1 $ABA6_20_mEGF4-48 . . . native . . . . . 4201 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1A3P . 'Epidermal Growth Factor' . . . . 4201 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID '[ABA6,20] mEGF4-48' abbreviation 4201 1 '[ABA6,20] mEGF4-48' system 4201 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ABA6_20_mEGF4-48 _Entity.Sf_category entity _Entity.Sf_framecode ABA6_20_mEGF4-48 _Entity.Entry_ID 4201 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name [ABA6,20]_mEGF4-48 _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 ; PGXPSSYDGYCLNGGVXMHI ESLDSYTCNCVIGYSGDRCQ TRDLR ; _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 ABA _Entity.Nonpolymer_comp_label $chem_comp_ABA _Entity.Number_of_monomers 45 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not reported' _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 ; Residues 1-3 and 49-53 deleted. CYS 6 and 20 replaced by amino-butyric acid (ABA) ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2014-05-12 loop_ _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 no PDB 1A3P . "Role Of The 6-20 Disulfide Bridge In The Structure And Activity Of Epidermal Growth Factor, Nmr, 20 Structures" . . . . . 100.00 45 100.00 100.00 7.62e-22 . . . . 4201 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID [ABA6,20]_mEGF4-48 abbreviation 4201 1 [ABA6,20]_mEGF4-48 common 4201 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 4 PRO . 4201 1 2 5 GLY . 4201 1 3 6 ABA . 4201 1 4 7 PRO . 4201 1 5 8 SER . 4201 1 6 9 SER . 4201 1 7 10 TYR . 4201 1 8 11 ASP . 4201 1 9 12 GLY . 4201 1 10 13 TYR . 4201 1 11 14 CYS . 4201 1 12 15 LEU . 4201 1 13 16 ASN . 4201 1 14 17 GLY . 4201 1 15 18 GLY . 4201 1 16 19 VAL . 4201 1 17 20 ABA . 4201 1 18 21 MET . 4201 1 19 22 HIS . 4201 1 20 23 ILE . 4201 1 21 24 GLU . 4201 1 22 25 SER . 4201 1 23 26 LEU . 4201 1 24 27 ASP . 4201 1 25 28 SER . 4201 1 26 29 TYR . 4201 1 27 30 THR . 4201 1 28 31 CYS . 4201 1 29 32 ASN . 4201 1 30 33 CYS . 4201 1 31 34 VAL . 4201 1 32 35 ILE . 4201 1 33 36 GLY . 4201 1 34 37 TYR . 4201 1 35 38 SER . 4201 1 36 39 GLY . 4201 1 37 40 ASP . 4201 1 38 41 ARG . 4201 1 39 42 CYS . 4201 1 40 43 GLN . 4201 1 41 44 THR . 4201 1 42 45 ARG . 4201 1 43 46 ASP . 4201 1 44 47 LEU . 4201 1 45 48 ARG . 4201 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 . PRO 1 1 4201 1 . GLY 2 2 4201 1 . ABA 3 3 4201 1 . PRO 4 4 4201 1 . SER 5 5 4201 1 . SER 6 6 4201 1 . TYR 7 7 4201 1 . ASP 8 8 4201 1 . GLY 9 9 4201 1 . TYR 10 10 4201 1 . CYS 11 11 4201 1 . LEU 12 12 4201 1 . ASN 13 13 4201 1 . GLY 14 14 4201 1 . GLY 15 15 4201 1 . VAL 16 16 4201 1 . ABA 17 17 4201 1 . MET 18 18 4201 1 . HIS 19 19 4201 1 . ILE 20 20 4201 1 . GLU 21 21 4201 1 . SER 22 22 4201 1 . LEU 23 23 4201 1 . ASP 24 24 4201 1 . SER 25 25 4201 1 . TYR 26 26 4201 1 . THR 27 27 4201 1 . CYS 28 28 4201 1 . ASN 29 29 4201 1 . CYS 30 30 4201 1 . VAL 31 31 4201 1 . ILE 32 32 4201 1 . GLY 33 33 4201 1 . TYR 34 34 4201 1 . SER 35 35 4201 1 . GLY 36 36 4201 1 . ASP 37 37 4201 1 . ARG 38 38 4201 1 . CYS 39 39 4201 1 . GLN 40 40 4201 1 . THR 41 41 4201 1 . ARG 42 42 4201 1 . ASP 43 43 4201 1 . LEU 44 44 4201 1 . ARG 45 45 4201 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 4201 _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 $ABA6_20_mEGF4-48 . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . . . . . . . . . 4201 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 4201 _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 $ABA6_20_mEGF4-48 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4201 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ABA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ABA _Chem_comp.Entry_ID 4201 _Chem_comp.ID ABA _Chem_comp.Provenance . _Chem_comp.Name 'ALPHA-AMINOBUTYRIC ACID' _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code ABA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces AA3 _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code ABA _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID ALA _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 'C4 H9 N O2' _Chem_comp.Formula_weight 103.120 _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 1CWC _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jul 12 10:58:53 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 4201 ABA CC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4201 ABA CC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 4201 ABA CC[CH](N)C(O)=O SMILES CACTVS 3.341 4201 ABA InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 InChI InChI 1.03 4201 ABA O=C(O)C(N)CC SMILES ACDLabs 10.04 4201 ABA QWCKQJZIFLGMSD-VKHMYHEASA-N InChIKey InChI 1.03 4201 ABA 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-aminobutanoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 4201 ABA '(2S)-2-aminobutanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4201 ABA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N . N . . N . . N 0 . . . . no no . . . . 8.872 . 35.101 . 18.829 . -0.644 1.545 0.393 1 . 4201 ABA CA . CA . . C . . S 0 . . . . no no . . . . 10.112 . 35.739 . 19.276 . -0.299 0.117 0.432 2 . 4201 ABA C . C . . C . . N 0 . . . . no no . . . . 10.743 . 36.533 . 18.128 . 1.141 -0.063 0.030 3 . 4201 ABA O . O . . O . . N 0 . . . . no no . . . . 11.507 . 35.962 . 17.351 . 1.707 0.803 -0.595 4 . 4201 ABA CB . CB . . C . . N 0 . . . . no no . . . . 11.098 . 34.657 . 19.740 . -1.200 -0.651 -0.537 5 . 4201 ABA CG . CG . . C . . N 0 . . . . no no . . . . 10.518 . 33.684 . 20.758 . -2.651 -0.572 -0.057 6 . 4201 ABA OXT . OXT . . O . . N 0 . . . . no yes . . . . 10.475 . 37.838 . 18.044 . 1.796 -1.186 0.364 7 . 4201 ABA H . H . . H . . N 0 . . . . no no . . . . 8.270 . 34.956 . 19.614 . -0.517 1.922 -0.535 8 . 4201 ABA HN2 . HN2 . . H . . N 0 . . . . no yes . . . . 8.415 . 35.691 . 18.163 . -1.586 1.699 0.720 9 . 4201 ABA HA . HA . . H . . N 0 . . . . no no . . . . 9.884 . 36.424 . 20.105 . -0.445 -0.263 1.443 10 . 4201 ABA HB3 . HB3 . . H . . N 0 . . . . no no . . . . 11.408 . 34.079 . 18.857 . -1.122 -0.213 -1.531 11 . 4201 ABA HB2 . HB2 . . H . . N 0 . . . . no no . . . . 11.934 . 35.175 . 20.233 . -0.887 -1.695 -0.574 12 . 4201 ABA HG1 . HG1 . . H . . N 0 . . . . no no . . . . 10.378 . 32.700 . 20.287 . -2.729 -1.010 0.938 13 . 4201 ABA HG3 . HG3 . . H . . N 0 . . . . no no . . . . 11.209 . 33.588 . 21.609 . -2.964 0.472 -0.020 14 . 4201 ABA HG2 . HG2 . . H . . N 0 . . . . no no . . . . 9.548 . 34.061 . 21.114 . -3.292 -1.119 -0.747 15 . 4201 ABA HXT . HXT . . H . . N 0 . . . . no yes . . . . 10.956 . 38.214 . 17.317 . 2.719 -1.256 0.084 16 . 4201 ABA 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 . 4201 ABA 2 . SING N H no N 2 . 4201 ABA 3 . SING N HN2 no N 3 . 4201 ABA 4 . SING CA C no N 4 . 4201 ABA 5 . SING CA CB no N 5 . 4201 ABA 6 . SING CA HA no N 6 . 4201 ABA 7 . DOUB C O no N 7 . 4201 ABA 8 . SING C OXT no N 8 . 4201 ABA 9 . SING CB CG no N 9 . 4201 ABA 10 . SING CB HB3 no N 10 . 4201 ABA 11 . SING CB HB2 no N 11 . 4201 ABA 12 . SING CG HG1 no N 12 . 4201 ABA 13 . SING CG HG3 no N 13 . 4201 ABA 14 . SING CG HG2 no N 14 . 4201 ABA 15 . SING OXT HXT no N 15 . 4201 ABA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 4201 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 [ABA6,20]_mEGF4-48 . . . 1 $ABA6_20_mEGF4-48 . . . . . mM . . . . 4201 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_one _Sample_condition_list.Entry_ID 4201 _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 2.8 0.2 na 4201 1 temperature 300 1 K 4201 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_one _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_one _NMR_spectrometer.Entry_ID 4201 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_two _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_two _NMR_spectrometer.Entry_ID 4201 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4201 _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_one Bruker AMX . 500 . . . 4201 1 2 spectrometer_two Bruker AMX . 600 . . . 4201 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 4201 _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 $NMR_applied_experiment_one . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . . . . . . . . . . . . . . . . . . . 4201 1 stop_ save_ save_NMR_applied_experiment_one _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_applied_experiment_one _NMR_spec_expt.Entry_ID 4201 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details ; TOCSY DQF-COSY TOCSY E-COSY ; save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_one _Chem_shift_reference.Entry_ID 4201 _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 1 H2O protons . . . . ppm 4.75 internal direct . . . . 2 $reference_one . . . . 4201 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_one _Assigned_chem_shift_list.Entry_ID 4201 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_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 . 4201 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 PRO HA H 1 4.43 . . 1 . . . . . . . . 4201 1 2 . 1 1 1 1 PRO HB2 H 1 2.46 . . 1 . . . . . . . . 4201 1 3 . 1 1 1 1 PRO HB3 H 1 2.46 . . 1 . . . . . . . . 4201 1 4 . 1 1 1 1 PRO HG2 H 1 2.07 . . 1 . . . . . . . . 4201 1 5 . 1 1 1 1 PRO HG3 H 1 2.07 . . 1 . . . . . . . . 4201 1 6 . 1 1 1 1 PRO HD2 H 1 3.44 . . 2 . . . . . . . . 4201 1 7 . 1 1 1 1 PRO HD3 H 1 3.39 . . 2 . . . . . . . . 4201 1 8 . 1 1 2 2 GLY H H 1 8.68 . . 1 . . . . . . . . 4201 1 9 . 1 1 2 2 GLY HA2 H 1 4.02 . . 2 . . . . . . . . 4201 1 10 . 1 1 2 2 GLY HA3 H 1 3.95 . . 2 . . . . . . . . 4201 1 11 . 1 1 3 3 ABA H H 1 8.29 . . 1 . . . . . . . . 4201 1 12 . 1 1 3 3 ABA HA H 1 4.49 . . 1 . . . . . . . . 4201 1 13 . 1 1 3 3 ABA HB2 H 1 1.77 . . 2 . . . . . . . . 4201 1 14 . 1 1 3 3 ABA HB3 H 1 1.65 . . 2 . . . . . . . . 4201 1 15 . 1 1 3 3 ABA HG H 1 0.92 . . 1 . . . . . . . . 4201 1 16 . 1 1 4 4 PRO HA H 1 4.42 . . 1 . . . . . . . . 4201 1 17 . 1 1 4 4 PRO HB2 H 1 2.28 . . 2 . . . . . . . . 4201 1 18 . 1 1 4 4 PRO HB3 H 1 1.87 . . 2 . . . . . . . . 4201 1 19 . 1 1 4 4 PRO HG2 H 1 1.95 . . 1 . . . . . . . . 4201 1 20 . 1 1 4 4 PRO HG3 H 1 1.95 . . 1 . . . . . . . . 4201 1 21 . 1 1 4 4 PRO HD2 H 1 3.81 . . 2 . . . . . . . . 4201 1 22 . 1 1 4 4 PRO HD3 H 1 3.52 . . 2 . . . . . . . . 4201 1 23 . 1 1 5 5 SER H H 1 8.42 . . 1 . . . . . . . . 4201 1 24 . 1 1 5 5 SER HA H 1 4.31 . . 1 . . . . . . . . 4201 1 25 . 1 1 5 5 SER HB2 H 1 3.87 . . 2 . . . . . . . . 4201 1 26 . 1 1 5 5 SER HB3 H 1 3.79 . . 2 . . . . . . . . 4201 1 27 . 1 1 6 6 SER H H 1 8.15 . . 1 . . . . . . . . 4201 1 28 . 1 1 6 6 SER HA H 1 4.30 . . 1 . . . . . . . . 4201 1 29 . 1 1 6 6 SER HB2 H 1 3.77 . . 2 . . . . . . . . 4201 1 30 . 1 1 6 6 SER HB3 H 1 3.71 . . 2 . . . . . . . . 4201 1 31 . 1 1 7 7 TYR H H 1 8.07 . . 1 . . . . . . . . 4201 1 32 . 1 1 7 7 TYR HA H 1 4.33 . . 1 . . . . . . . . 4201 1 33 . 1 1 7 7 TYR HB2 H 1 2.91 . . 2 . . . . . . . . 4201 1 34 . 1 1 7 7 TYR HB3 H 1 2.73 . . 2 . . . . . . . . 4201 1 35 . 1 1 7 7 TYR HD1 H 1 6.74 . . 1 . . . . . . . . 4201 1 36 . 1 1 7 7 TYR HD2 H 1 6.74 . . 1 . . . . . . . . 4201 1 37 . 1 1 7 7 TYR HE1 H 1 6.50 . . 1 . . . . . . . . 4201 1 38 . 1 1 7 7 TYR HE2 H 1 6.50 . . 1 . . . . . . . . 4201 1 39 . 1 1 8 8 ASP H H 1 8.13 . . 1 . . . . . . . . 4201 1 40 . 1 1 8 8 ASP HA H 1 4.55 . . 1 . . . . . . . . 4201 1 41 . 1 1 8 8 ASP HB2 H 1 2.85 . . 2 . . . . . . . . 4201 1 42 . 1 1 8 8 ASP HB3 H 1 2.77 . . 2 . . . . . . . . 4201 1 43 . 1 1 9 9 GLY H H 1 8.19 . . 1 . . . . . . . . 4201 1 44 . 1 1 9 9 GLY HA2 H 1 3.84 . . 1 . . . . . . . . 4201 1 45 . 1 1 9 9 GLY HA3 H 1 3.84 . . 1 . . . . . . . . 4201 1 46 . 1 1 10 10 TYR H H 1 7.71 . . 1 . . . . . . . . 4201 1 47 . 1 1 10 10 TYR HA H 1 4.13 . . 1 . . . . . . . . 4201 1 48 . 1 1 10 10 TYR HB2 H 1 3.00 . . 2 . . . . . . . . 4201 1 49 . 1 1 10 10 TYR HB3 H 1 2.77 . . 2 . . . . . . . . 4201 1 50 . 1 1 10 10 TYR HD1 H 1 6.97 . . 1 . . . . . . . . 4201 1 51 . 1 1 10 10 TYR HD2 H 1 6.97 . . 1 . . . . . . . . 4201 1 52 . 1 1 10 10 TYR HE1 H 1 6.72 . . 1 . . . . . . . . 4201 1 53 . 1 1 10 10 TYR HE2 H 1 6.72 . . 1 . . . . . . . . 4201 1 54 . 1 1 11 11 CYS H H 1 8.42 . . 1 . . . . . . . . 4201 1 55 . 1 1 11 11 CYS HA H 1 4.47 . . 1 . . . . . . . . 4201 1 56 . 1 1 11 11 CYS HB2 H 1 2.62 . . 2 . . . . . . . . 4201 1 57 . 1 1 11 11 CYS HB3 H 1 2.38 . . 2 . . . . . . . . 4201 1 58 . 1 1 12 12 LEU H H 1 8.33 . . 1 . . . . . . . . 4201 1 59 . 1 1 12 12 LEU HA H 1 4.29 . . 1 . . . . . . . . 4201 1 60 . 1 1 12 12 LEU HB2 H 1 1.62 . . 2 . . . . . . . . 4201 1 61 . 1 1 12 12 LEU HB3 H 1 1.32 . . 2 . . . . . . . . 4201 1 62 . 1 1 12 12 LEU HD11 H 1 0.77 . . 1 . . . . . . . . 4201 1 63 . 1 1 12 12 LEU HD12 H 1 0.77 . . 1 . . . . . . . . 4201 1 64 . 1 1 12 12 LEU HD13 H 1 0.77 . . 1 . . . . . . . . 4201 1 65 . 1 1 12 12 LEU HD21 H 1 0.77 . . 1 . . . . . . . . 4201 1 66 . 1 1 12 12 LEU HD22 H 1 0.77 . . 1 . . . . . . . . 4201 1 67 . 1 1 12 12 LEU HD23 H 1 0.77 . . 1 . . . . . . . . 4201 1 68 . 1 1 13 13 ASN H H 1 8.97 . . 1 . . . . . . . . 4201 1 69 . 1 1 13 13 ASN HA H 1 4.04 . . 1 . . . . . . . . 4201 1 70 . 1 1 13 13 ASN HB2 H 1 2.00 . . 2 . . . . . . . . 4201 1 71 . 1 1 13 13 ASN HB3 H 1 1.39 . . 2 . . . . . . . . 4201 1 72 . 1 1 13 13 ASN HD21 H 1 8.06 . . 2 . . . . . . . . 4201 1 73 . 1 1 13 13 ASN HD22 H 1 7.25 . . 2 . . . . . . . . 4201 1 74 . 1 1 14 14 GLY H H 1 8.73 . . 1 . . . . . . . . 4201 1 75 . 1 1 14 14 GLY HA2 H 1 4.01 . . 2 . . . . . . . . 4201 1 76 . 1 1 14 14 GLY HA3 H 1 3.62 . . 2 . . . . . . . . 4201 1 77 . 1 1 15 15 GLY H H 1 7.44 . . 1 . . . . . . . . 4201 1 78 . 1 1 15 15 GLY HA2 H 1 4.31 . . 2 . . . . . . . . 4201 1 79 . 1 1 15 15 GLY HA3 H 1 3.46 . . 2 . . . . . . . . 4201 1 80 . 1 1 16 16 VAL H H 1 8.14 . . 1 . . . . . . . . 4201 1 81 . 1 1 16 16 VAL HA H 1 4.31 . . 1 . . . . . . . . 4201 1 82 . 1 1 16 16 VAL HB H 1 2.00 . . 1 . . . . . . . . 4201 1 83 . 1 1 16 16 VAL HG11 H 1 1.00 . . 2 . . . . . . . . 4201 1 84 . 1 1 16 16 VAL HG12 H 1 1.00 . . 2 . . . . . . . . 4201 1 85 . 1 1 16 16 VAL HG13 H 1 1.00 . . 2 . . . . . . . . 4201 1 86 . 1 1 16 16 VAL HG21 H 1 0.97 . . 2 . . . . . . . . 4201 1 87 . 1 1 16 16 VAL HG22 H 1 0.97 . . 2 . . . . . . . . 4201 1 88 . 1 1 16 16 VAL HG23 H 1 0.97 . . 2 . . . . . . . . 4201 1 89 . 1 1 17 17 ABA H H 1 8.63 . . 1 . . . . . . . . 4201 1 90 . 1 1 17 17 ABA HA H 1 4.70 . . 1 . . . . . . . . 4201 1 91 . 1 1 17 17 ABA HB2 H 1 1.85 . . 2 . . . . . . . . 4201 1 92 . 1 1 17 17 ABA HB3 H 1 1.73 . . 2 . . . . . . . . 4201 1 93 . 1 1 17 17 ABA HG H 1 0.74 . . 1 . . . . . . . . 4201 1 94 . 1 1 18 18 MET H H 1 9.22 . . 1 . . . . . . . . 4201 1 95 . 1 1 18 18 MET HA H 1 4.79 . . 1 . . . . . . . . 4201 1 96 . 1 1 18 18 MET HB2 H 1 1.95 . . 1 . . . . . . . . 4201 1 97 . 1 1 18 18 MET HB3 H 1 1.95 . . 1 . . . . . . . . 4201 1 98 . 1 1 18 18 MET HG2 H 1 2.46 . . 1 . . . . . . . . 4201 1 99 . 1 1 18 18 MET HG3 H 1 2.46 . . 1 . . . . . . . . 4201 1 100 . 1 1 19 19 HIS H H 1 8.87 . . 1 . . . . . . . . 4201 1 101 . 1 1 19 19 HIS HA H 1 4.79 . . 1 . . . . . . . . 4201 1 102 . 1 1 19 19 HIS HB2 H 1 3.15 . . 2 . . . . . . . . 4201 1 103 . 1 1 19 19 HIS HB3 H 1 2.91 . . 2 . . . . . . . . 4201 1 104 . 1 1 19 19 HIS HD1 H 1 8.49 . . 1 . . . . . . . . 4201 1 105 . 1 1 19 19 HIS HE1 H 1 6.60 . . 1 . . . . . . . . 4201 1 106 . 1 1 20 20 ILE H H 1 8.44 . . 1 . . . . . . . . 4201 1 107 . 1 1 20 20 ILE HA H 1 4.13 . . 1 . . . . . . . . 4201 1 108 . 1 1 20 20 ILE HB H 1 1.80 . . 1 . . . . . . . . 4201 1 109 . 1 1 20 20 ILE HG21 H 1 0.82 . . 1 . . . . . . . . 4201 1 110 . 1 1 20 20 ILE HG22 H 1 0.82 . . 1 . . . . . . . . 4201 1 111 . 1 1 20 20 ILE HG23 H 1 0.82 . . 1 . . . . . . . . 4201 1 112 . 1 1 20 20 ILE HG12 H 1 1.32 . . 2 . . . . . . . . 4201 1 113 . 1 1 20 20 ILE HG13 H 1 1.01 . . 2 . . . . . . . . 4201 1 114 . 1 1 20 20 ILE HD11 H 1 0.70 . . 1 . . . . . . . . 4201 1 115 . 1 1 20 20 ILE HD12 H 1 0.70 . . 1 . . . . . . . . 4201 1 116 . 1 1 20 20 ILE HD13 H 1 0.70 . . 1 . . . . . . . . 4201 1 117 . 1 1 21 21 GLU H H 1 8.63 . . 1 . . . . . . . . 4201 1 118 . 1 1 21 21 GLU HA H 1 3.87 . . 1 . . . . . . . . 4201 1 119 . 1 1 21 21 GLU HB2 H 1 2.04 . . 1 . . . . . . . . 4201 1 120 . 1 1 21 21 GLU HB3 H 1 2.04 . . 1 . . . . . . . . 4201 1 121 . 1 1 21 21 GLU HG2 H 1 2.42 . . 1 . . . . . . . . 4201 1 122 . 1 1 21 21 GLU HG3 H 1 2.42 . . 1 . . . . . . . . 4201 1 123 . 1 1 22 22 SER H H 1 8.45 . . 1 . . . . . . . . 4201 1 124 . 1 1 22 22 SER HA H 1 4.20 . . 1 . . . . . . . . 4201 1 125 . 1 1 22 22 SER HB2 H 1 3.88 . . 2 . . . . . . . . 4201 1 126 . 1 1 22 22 SER HB3 H 1 3.92 . . 2 . . . . . . . . 4201 1 127 . 1 1 23 23 LEU H H 1 7.20 . . 1 . . . . . . . . 4201 1 128 . 1 1 23 23 LEU HA H 1 4.36 . . 1 . . . . . . . . 4201 1 129 . 1 1 23 23 LEU HB2 H 1 1.50 . . 1 . . . . . . . . 4201 1 130 . 1 1 23 23 LEU HB3 H 1 1.50 . . 1 . . . . . . . . 4201 1 131 . 1 1 23 23 LEU HG H 1 1.56 . . 1 . . . . . . . . 4201 1 132 . 1 1 23 23 LEU HD11 H 1 0.85 . . 2 . . . . . . . . 4201 1 133 . 1 1 23 23 LEU HD12 H 1 0.85 . . 2 . . . . . . . . 4201 1 134 . 1 1 23 23 LEU HD13 H 1 0.85 . . 2 . . . . . . . . 4201 1 135 . 1 1 23 23 LEU HD21 H 1 0.82 . . 2 . . . . . . . . 4201 1 136 . 1 1 23 23 LEU HD22 H 1 0.82 . . 2 . . . . . . . . 4201 1 137 . 1 1 23 23 LEU HD23 H 1 0.82 . . 2 . . . . . . . . 4201 1 138 . 1 1 24 24 ASP H H 1 8.07 . . 1 . . . . . . . . 4201 1 139 . 1 1 24 24 ASP HA H 1 4.45 . . 1 . . . . . . . . 4201 1 140 . 1 1 24 24 ASP HB2 H 1 3.15 . . 2 . . . . . . . . 4201 1 141 . 1 1 24 24 ASP HB3 H 1 2.74 . . 2 . . . . . . . . 4201 1 142 . 1 1 25 25 SER H H 1 7.37 . . 1 . . . . . . . . 4201 1 143 . 1 1 25 25 SER HA H 1 4.67 . . 1 . . . . . . . . 4201 1 144 . 1 1 25 25 SER HB2 H 1 3.75 . . 2 . . . . . . . . 4201 1 145 . 1 1 25 25 SER HB3 H 1 3.62 . . 2 . . . . . . . . 4201 1 146 . 1 1 26 26 TYR H H 1 8.33 . . 1 . . . . . . . . 4201 1 147 . 1 1 26 26 TYR HA H 1 5.18 . . 1 . . . . . . . . 4201 1 148 . 1 1 26 26 TYR HB2 H 1 2.48 . . 2 . . . . . . . . 4201 1 149 . 1 1 26 26 TYR HB3 H 1 2.37 . . 2 . . . . . . . . 4201 1 150 . 1 1 26 26 TYR HD1 H 1 6.64 . . 1 . . . . . . . . 4201 1 151 . 1 1 26 26 TYR HD2 H 1 6.64 . . 1 . . . . . . . . 4201 1 152 . 1 1 26 26 TYR HE1 H 1 6.44 . . 1 . . . . . . . . 4201 1 153 . 1 1 26 26 TYR HE2 H 1 6.44 . . 1 . . . . . . . . 4201 1 154 . 1 1 27 27 THR H H 1 8.77 . . 1 . . . . . . . . 4201 1 155 . 1 1 27 27 THR HA H 1 4.89 . . 1 . . . . . . . . 4201 1 156 . 1 1 27 27 THR HB H 1 4.15 . . 1 . . . . . . . . 4201 1 157 . 1 1 27 27 THR HG21 H 1 1.16 . . 1 . . . . . . . . 4201 1 158 . 1 1 27 27 THR HG22 H 1 1.16 . . 1 . . . . . . . . 4201 1 159 . 1 1 27 27 THR HG23 H 1 1.16 . . 1 . . . . . . . . 4201 1 160 . 1 1 28 28 CYS H H 1 8.85 . . 1 . . . . . . . . 4201 1 161 . 1 1 28 28 CYS HA H 1 5.29 . . 1 . . . . . . . . 4201 1 162 . 1 1 28 28 CYS HB2 H 1 2.85 . . 2 . . . . . . . . 4201 1 163 . 1 1 28 28 CYS HB3 H 1 2.66 . . 2 . . . . . . . . 4201 1 164 . 1 1 29 29 ASN H H 1 9.42 . . 1 . . . . . . . . 4201 1 165 . 1 1 29 29 ASN HA H 1 5.05 . . 1 . . . . . . . . 4201 1 166 . 1 1 29 29 ASN HB2 H 1 2.98 . . 2 . . . . . . . . 4201 1 167 . 1 1 29 29 ASN HB3 H 1 2.79 . . 2 . . . . . . . . 4201 1 168 . 1 1 29 29 ASN HD21 H 1 6.83 . . 2 . . . . . . . . 4201 1 169 . 1 1 29 29 ASN HD22 H 1 7.33 . . 2 . . . . . . . . 4201 1 170 . 1 1 30 30 CYS H H 1 8.94 . . 1 . . . . . . . . 4201 1 171 . 1 1 30 30 CYS HA H 1 4.77 . . 1 . . . . . . . . 4201 1 172 . 1 1 30 30 CYS HB2 H 1 3.29 . . 2 . . . . . . . . 4201 1 173 . 1 1 30 30 CYS HB3 H 1 2.67 . . 2 . . . . . . . . 4201 1 174 . 1 1 31 31 VAL H H 1 8.42 . . 1 . . . . . . . . 4201 1 175 . 1 1 31 31 VAL HA H 1 4.11 . . 1 . . . . . . . . 4201 1 176 . 1 1 31 31 VAL HB H 1 2.11 . . 1 . . . . . . . . 4201 1 177 . 1 1 31 31 VAL HG11 H 1 1.17 . . 2 . . . . . . . . 4201 1 178 . 1 1 31 31 VAL HG12 H 1 1.17 . . 2 . . . . . . . . 4201 1 179 . 1 1 31 31 VAL HG13 H 1 1.17 . . 2 . . . . . . . . 4201 1 180 . 1 1 31 31 VAL HG21 H 1 1.01 . . 2 . . . . . . . . 4201 1 181 . 1 1 31 31 VAL HG22 H 1 1.01 . . 2 . . . . . . . . 4201 1 182 . 1 1 31 31 VAL HG23 H 1 1.01 . . 2 . . . . . . . . 4201 1 183 . 1 1 32 32 ILE H H 1 8.05 . . 1 . . . . . . . . 4201 1 184 . 1 1 32 32 ILE HA H 1 3.97 . . 1 . . . . . . . . 4201 1 185 . 1 1 32 32 ILE HB H 1 1.84 . . 1 . . . . . . . . 4201 1 186 . 1 1 32 32 ILE HG21 H 1 0.95 . . 1 . . . . . . . . 4201 1 187 . 1 1 32 32 ILE HG22 H 1 0.95 . . 1 . . . . . . . . 4201 1 188 . 1 1 32 32 ILE HG23 H 1 0.95 . . 1 . . . . . . . . 4201 1 189 . 1 1 32 32 ILE HG12 H 1 1.64 . . 2 . . . . . . . . 4201 1 190 . 1 1 32 32 ILE HG13 H 1 1.31 . . 2 . . . . . . . . 4201 1 191 . 1 1 33 33 GLY H H 1 8.55 . . 1 . . . . . . . . 4201 1 192 . 1 1 33 33 GLY HA2 H 1 4.26 . . 2 . . . . . . . . 4201 1 193 . 1 1 33 33 GLY HA3 H 1 3.46 . . 2 . . . . . . . . 4201 1 194 . 1 1 34 34 TYR H H 1 8.23 . . 1 . . . . . . . . 4201 1 195 . 1 1 34 34 TYR HA H 1 5.36 . . 1 . . . . . . . . 4201 1 196 . 1 1 34 34 TYR HB2 H 1 2.95 . . 1 . . . . . . . . 4201 1 197 . 1 1 34 34 TYR HB3 H 1 2.95 . . 1 . . . . . . . . 4201 1 198 . 1 1 34 34 TYR HD1 H 1 6.89 . . 1 . . . . . . . . 4201 1 199 . 1 1 34 34 TYR HD2 H 1 6.89 . . 1 . . . . . . . . 4201 1 200 . 1 1 34 34 TYR HE1 H 1 6.66 . . 1 . . . . . . . . 4201 1 201 . 1 1 34 34 TYR HE2 H 1 6.66 . . 1 . . . . . . . . 4201 1 202 . 1 1 35 35 SER H H 1 9.39 . . 1 . . . . . . . . 4201 1 203 . 1 1 35 35 SER HA H 1 4.83 . . 1 . . . . . . . . 4201 1 204 . 1 1 35 35 SER HB2 H 1 3.98 . . 1 . . . . . . . . 4201 1 205 . 1 1 35 35 SER HB3 H 1 3.98 . . 1 . . . . . . . . 4201 1 206 . 1 1 36 36 GLY H H 1 8.16 . . 1 . . . . . . . . 4201 1 207 . 1 1 36 36 GLY HA2 H 1 4.80 . . 2 . . . . . . . . 4201 1 208 . 1 1 36 36 GLY HA3 H 1 3.84 . . 2 . . . . . . . . 4201 1 209 . 1 1 37 37 ASP H H 1 9.27 . . 1 . . . . . . . . 4201 1 210 . 1 1 37 37 ASP HA H 1 4.38 . . 1 . . . . . . . . 4201 1 211 . 1 1 37 37 ASP HB2 H 1 3.07 . . 1 . . . . . . . . 4201 1 212 . 1 1 37 37 ASP HB3 H 1 3.07 . . 1 . . . . . . . . 4201 1 213 . 1 1 38 38 ARG H H 1 8.94 . . 1 . . . . . . . . 4201 1 214 . 1 1 38 38 ARG HA H 1 4.91 . . 1 . . . . . . . . 4201 1 215 . 1 1 38 38 ARG HB2 H 1 2.28 . . 2 . . . . . . . . 4201 1 216 . 1 1 38 38 ARG HB3 H 1 1.23 . . 2 . . . . . . . . 4201 1 217 . 1 1 38 38 ARG HG2 H 1 1.39 . . 2 . . . . . . . . 4201 1 218 . 1 1 38 38 ARG HG3 H 1 0.90 . . 2 . . . . . . . . 4201 1 219 . 1 1 38 38 ARG HD2 H 1 2.96 . . 2 . . . . . . . . 4201 1 220 . 1 1 38 38 ARG HD3 H 1 2.89 . . 2 . . . . . . . . 4201 1 221 . 1 1 38 38 ARG HE H 1 7.16 . . 1 . . . . . . . . 4201 1 222 . 1 1 38 38 ARG HH11 H 1 6.69 . . 2 . . . . . . . . 4201 1 223 . 1 1 38 38 ARG HH21 H 1 6.26 . . 2 . . . . . . . . 4201 1 224 . 1 1 38 38 ARG HH22 H 1 6.27 . . 2 . . . . . . . . 4201 1 225 . 1 1 39 39 CYS H H 1 7.80 . . 1 . . . . . . . . 4201 1 226 . 1 1 39 39 CYS HA H 1 4.11 . . 1 . . . . . . . . 4201 1 227 . 1 1 39 39 CYS HB2 H 1 3.62 . . 2 . . . . . . . . 4201 1 228 . 1 1 39 39 CYS HB3 H 1 3.18 . . 2 . . . . . . . . 4201 1 229 . 1 1 40 40 GLN H H 1 10.06 . . 1 . . . . . . . . 4201 1 230 . 1 1 40 40 GLN HA H 1 4.04 . . 1 . . . . . . . . 4201 1 231 . 1 1 40 40 GLN HB2 H 1 2.21 . . 2 . . . . . . . . 4201 1 232 . 1 1 40 40 GLN HB3 H 1 1.84 . . 2 . . . . . . . . 4201 1 233 . 1 1 40 40 GLN HG2 H 1 2.68 . . 2 . . . . . . . . 4201 1 234 . 1 1 40 40 GLN HG3 H 1 2.59 . . 2 . . . . . . . . 4201 1 235 . 1 1 40 40 GLN HE21 H 1 7.67 . . 2 . . . . . . . . 4201 1 236 . 1 1 40 40 GLN HE22 H 1 6.89 . . 2 . . . . . . . . 4201 1 237 . 1 1 41 41 THR H H 1 8.88 . . 1 . . . . . . . . 4201 1 238 . 1 1 41 41 THR HA H 1 4.41 . . 1 . . . . . . . . 4201 1 239 . 1 1 41 41 THR HB H 1 3.84 . . 1 . . . . . . . . 4201 1 240 . 1 1 41 41 THR HG21 H 1 1.06 . . 1 . . . . . . . . 4201 1 241 . 1 1 41 41 THR HG22 H 1 1.06 . . 1 . . . . . . . . 4201 1 242 . 1 1 41 41 THR HG23 H 1 1.06 . . 1 . . . . . . . . 4201 1 243 . 1 1 42 42 ARG H H 1 8.77 . . 1 . . . . . . . . 4201 1 244 . 1 1 42 42 ARG HA H 1 4.13 . . 1 . . . . . . . . 4201 1 245 . 1 1 42 42 ARG HB2 H 1 1.80 . . 2 . . . . . . . . 4201 1 246 . 1 1 42 42 ARG HB3 H 1 1.62 . . 2 . . . . . . . . 4201 1 247 . 1 1 42 42 ARG HG2 H 1 1.43 . . 2 . . . . . . . . 4201 1 248 . 1 1 42 42 ARG HG3 H 1 1.28 . . 2 . . . . . . . . 4201 1 249 . 1 1 42 42 ARG HD2 H 1 3.03 . . 1 . . . . . . . . 4201 1 250 . 1 1 42 42 ARG HD3 H 1 3.03 . . 1 . . . . . . . . 4201 1 251 . 1 1 42 42 ARG HE H 1 7.06 . . 1 . . . . . . . . 4201 1 252 . 1 1 43 43 ASP H H 1 8.45 . . 1 . . . . . . . . 4201 1 253 . 1 1 43 43 ASP HA H 1 4.57 . . 1 . . . . . . . . 4201 1 254 . 1 1 43 43 ASP HB2 H 1 2.74 . . 2 . . . . . . . . 4201 1 255 . 1 1 43 43 ASP HB3 H 1 2.45 . . 2 . . . . . . . . 4201 1 256 . 1 1 44 44 LEU H H 1 8.13 . . 1 . . . . . . . . 4201 1 257 . 1 1 44 44 LEU HA H 1 4.30 . . 1 . . . . . . . . 4201 1 258 . 1 1 44 44 LEU HB2 H 1 1.57 . . 1 . . . . . . . . 4201 1 259 . 1 1 44 44 LEU HB3 H 1 1.57 . . 1 . . . . . . . . 4201 1 260 . 1 1 44 44 LEU HD11 H 1 0.89 . . 2 . . . . . . . . 4201 1 261 . 1 1 44 44 LEU HD12 H 1 0.89 . . 2 . . . . . . . . 4201 1 262 . 1 1 44 44 LEU HD13 H 1 0.89 . . 2 . . . . . . . . 4201 1 263 . 1 1 44 44 LEU HD21 H 1 0.82 . . 2 . . . . . . . . 4201 1 264 . 1 1 44 44 LEU HD22 H 1 0.82 . . 2 . . . . . . . . 4201 1 265 . 1 1 44 44 LEU HD23 H 1 0.82 . . 2 . . . . . . . . 4201 1 266 . 1 1 45 45 ARG H H 1 8.18 . . 1 . . . . . . . . 4201 1 267 . 1 1 45 45 ARG HA H 1 4.27 . . 1 . . . . . . . . 4201 1 268 . 1 1 45 45 ARG HB2 H 1 1.88 . . 2 . . . . . . . . 4201 1 269 . 1 1 45 45 ARG HB3 H 1 1.73 . . 2 . . . . . . . . 4201 1 270 . 1 1 45 45 ARG HG2 H 1 1.57 . . 1 . . . . . . . . 4201 1 271 . 1 1 45 45 ARG HG3 H 1 1.57 . . 1 . . . . . . . . 4201 1 272 . 1 1 45 45 ARG HD2 H 1 3.17 . . 1 . . . . . . . . 4201 1 273 . 1 1 45 45 ARG HD3 H 1 3.17 . . 1 . . . . . . . . 4201 1 274 . 1 1 45 45 ARG HE H 1 7.17 . . 1 . . . . . . . . 4201 1 stop_ save_