data_4276 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4276 _Entry.Title ; Solution Structure and Dynamics of the Plasminogen Kringle 2-AMCHA Complex: 3/1-Helix in Homologous Domains ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1998-11-27 _Entry.Accession_date 1998-11-27 _Entry.Last_release_date 1998-11-27 _Entry.Original_release_date 1998-11-27 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 D. Marti . N. . . 4276 2 J. Schaller . . . . 4276 3 M. Llinas . . . . 4276 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4276 coupling_constants 1 4276 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 81 4276 '15N chemical shifts' 89 4276 '1H chemical shifts' 558 4276 'coupling constants' 67 4276 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2000-06-17 . original BMRB . 4276 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4276 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 20093118 _Citation.DOI . _Citation.PubMed_ID 10625440 _Citation.Full_citation . _Citation.Title ; Solution structure and dynamics of the plasminogen kringle 2-AMCHA complex: 3(1)-helix in homologous domains ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 38 _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 15741 _Citation.Page_last 15755 _Citation.Year 1999 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Marti . N. . . 4276 1 2 J. Schaller . . . . 4276 1 3 M. Llinas . . . . 4276 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID FIBRINOLYSIS 4276 1 'KRINGLE 2' 4276 1 'LYSINE-BINDING DOMAIN' 4276 1 PLASMINOGEN 4276 1 'SERINE PROTEASE' 4276 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Pgn _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Pgn _Assembly.Entry_ID 4276 _Assembly.ID 1 _Assembly.Name Plasminogen _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 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number 3.4.21.7 _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 4276 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 Pgn 1 $Pgn . . . native . . . . . 4276 1 2 'TRANS-4-AMINOMETHYLCYCLOHEXANE-1-CARBOXYLIC ACID' 2 $AMH . . . native . . . . . 4276 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 5 5 SG . 1 . 1 CYS 82 82 SG . . . . . . . . . . . . 4276 1 2 disulfide single . 1 . 1 CYS 26 26 SG . 1 . 1 CYS 65 65 SG . . . . . . . . . . . . 4276 1 3 disulfide single . 1 . 1 CYS 54 54 SG . 1 . 1 CYS 77 77 SG . . . . . . . . . . . . 4276 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID 1 . 1 1 CYS 5 5 HG . . . . 4276 1 2 . 1 1 CYS 82 82 HG . . . . 4276 1 3 . 1 1 CYS 26 26 HG . . . . 4276 1 4 . 1 1 CYS 65 65 HG . . . . 4276 1 5 . 1 1 CYS 54 54 HG . . . . 4276 1 6 . 1 1 CYS 77 77 HG . . . . 4276 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 yes PDB 1B2I . 'Nmr Solution Structure Of Trans-4-Aminomethylcyclohexane-1-Carboxylic Acid (Amcha) Complex' . . . . 4276 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID Pgn abbreviation 4276 1 Plasminogen system 4276 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Serine Protease' 4276 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Pgn _Entity.Sf_category entity _Entity.Sf_framecode Pgn _Entity.Entry_ID 4276 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Plasminogen _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 ; TSEECMHGSGENYDGKISKT MSGLECQAWDSQSPHAHGYI PSKFPNKNLKKNYCRNPDRE LRPWCFTTDPNKRWELCDIP RCT ; _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 83 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9631 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'C181T, E182S, C188G' variant 4276 1 Pgn abbreviation 4276 1 Plasminogen common 4276 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 THR . 4276 1 2 -3 SER . 4276 1 3 -2 GLU . 4276 1 4 -1 GLU . 4276 1 5 1 CYS . 4276 1 6 2 MET . 4276 1 7 3 HIS . 4276 1 8 4 GLY . 4276 1 9 5 SER . 4276 1 10 6 GLY . 4276 1 11 7 GLU . 4276 1 12 8 ASN . 4276 1 13 9 TYR . 4276 1 14 10 ASP . 4276 1 15 11 GLY . 4276 1 16 12 LYS . 4276 1 17 13 ILE . 4276 1 18 14 SER . 4276 1 19 15 LYS . 4276 1 20 16 THR . 4276 1 21 17 MET . 4276 1 22 18 SER . 4276 1 23 19 GLY . 4276 1 24 20 LEU . 4276 1 25 21 GLU . 4276 1 26 22 CYS . 4276 1 27 23 GLN . 4276 1 28 24 ALA . 4276 1 29 25 TRP . 4276 1 30 26 ASP . 4276 1 31 27 SER . 4276 1 32 28 GLN . 4276 1 33 29 SER . 4276 1 34 30 PRO . 4276 1 35 31 HIS . 4276 1 36 32 ALA . 4276 1 37 33 HIS . 4276 1 38 34 GLY . 4276 1 39 36 TYR . 4276 1 40 37 ILE . 4276 1 41 38 PRO . 4276 1 42 39 SER . 4276 1 43 40 LYS . 4276 1 44 41 PHE . 4276 1 45 42 PRO . 4276 1 46 43 ASN . 4276 1 47 44 LYS . 4276 1 48 45 ASN . 4276 1 49 46 LEU . 4276 1 50 47 LYS . 4276 1 51 48 LYS . 4276 1 52 49 ASN . 4276 1 53 50 TYR . 4276 1 54 51 CYS . 4276 1 55 52 ARG . 4276 1 56 53 ASN . 4276 1 57 54 PRO . 4276 1 58 55 ASP . 4276 1 59 56 ARG . 4276 1 60 57 GLU . 4276 1 61 58 LEU . 4276 1 62 59 ARG . 4276 1 63 61 PRO . 4276 1 64 62 TRP . 4276 1 65 63 CYS . 4276 1 66 64 PHE . 4276 1 67 65 THR . 4276 1 68 66 THR . 4276 1 69 67 ASP . 4276 1 70 68 PRO . 4276 1 71 69 ASN . 4276 1 72 70 LYS . 4276 1 73 71 ARG . 4276 1 74 72 TRP . 4276 1 75 73 GLU . 4276 1 76 74 LEU . 4276 1 77 75 CYS . 4276 1 78 76 ASP . 4276 1 79 77 ILE . 4276 1 80 78 PRO . 4276 1 81 79 ARG . 4276 1 82 80 CYS . 4276 1 83 81 THR . 4276 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 . THR 1 1 4276 1 . SER 2 2 4276 1 . GLU 3 3 4276 1 . GLU 4 4 4276 1 . CYS 5 5 4276 1 . MET 6 6 4276 1 . HIS 7 7 4276 1 . GLY 8 8 4276 1 . SER 9 9 4276 1 . GLY 10 10 4276 1 . GLU 11 11 4276 1 . ASN 12 12 4276 1 . TYR 13 13 4276 1 . ASP 14 14 4276 1 . GLY 15 15 4276 1 . LYS 16 16 4276 1 . ILE 17 17 4276 1 . SER 18 18 4276 1 . LYS 19 19 4276 1 . THR 20 20 4276 1 . MET 21 21 4276 1 . SER 22 22 4276 1 . GLY 23 23 4276 1 . LEU 24 24 4276 1 . GLU 25 25 4276 1 . CYS 26 26 4276 1 . GLN 27 27 4276 1 . ALA 28 28 4276 1 . TRP 29 29 4276 1 . ASP 30 30 4276 1 . SER 31 31 4276 1 . GLN 32 32 4276 1 . SER 33 33 4276 1 . PRO 34 34 4276 1 . HIS 35 35 4276 1 . ALA 36 36 4276 1 . HIS 37 37 4276 1 . GLY 38 38 4276 1 . TYR 39 39 4276 1 . ILE 40 40 4276 1 . PRO 41 41 4276 1 . SER 42 42 4276 1 . LYS 43 43 4276 1 . PHE 44 44 4276 1 . PRO 45 45 4276 1 . ASN 46 46 4276 1 . LYS 47 47 4276 1 . ASN 48 48 4276 1 . LEU 49 49 4276 1 . LYS 50 50 4276 1 . LYS 51 51 4276 1 . ASN 52 52 4276 1 . TYR 53 53 4276 1 . CYS 54 54 4276 1 . ARG 55 55 4276 1 . ASN 56 56 4276 1 . PRO 57 57 4276 1 . ASP 58 58 4276 1 . ARG 59 59 4276 1 . GLU 60 60 4276 1 . LEU 61 61 4276 1 . ARG 62 62 4276 1 . PRO 63 63 4276 1 . TRP 64 64 4276 1 . CYS 65 65 4276 1 . PHE 66 66 4276 1 . THR 67 67 4276 1 . THR 68 68 4276 1 . ASP 69 69 4276 1 . PRO 70 70 4276 1 . ASN 71 71 4276 1 . LYS 72 72 4276 1 . ARG 73 73 4276 1 . TRP 74 74 4276 1 . GLU 75 75 4276 1 . LEU 76 76 4276 1 . CYS 77 77 4276 1 . ASP 78 78 4276 1 . ILE 79 79 4276 1 . PRO 80 80 4276 1 . ARG 81 81 4276 1 . CYS 82 82 4276 1 . THR 83 83 4276 1 stop_ save_ save_AMH _Entity.Sf_category entity _Entity.Sf_framecode AMH _Entity.Entry_ID 4276 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name AMH _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID AMH _Entity.Nonpolymer_comp_label $chem_comp_AMH _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _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 . 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 . AMH . 4276 2 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 4276 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Pgn . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 4276 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 4276 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Pgn . 'recombinant technology' coli Escherichia . . coli . BL21 . . plasmid . . pQE-8 . . . 4276 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_AMH _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_AMH _Chem_comp.Entry_ID 4276 _Chem_comp.ID AMH _Chem_comp.Provenance PDB _Chem_comp.Name 'TRANS-4-AMINOMETHYLCYCLOHEXANE-1-CARBOXYLIC ACID' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code AMH _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 . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code AMH _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C8 H15 N O2' _Chem_comp.Formula_weight 157.210 _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 1CEB _Chem_comp.Processing_site PDBE _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 Thu Jun 9 11:56:20 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 C1CC(CCC1CN)C(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 4276 AMH C1CC(CCC1CN)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4276 AMH GYDJEQRTZSCIOI-LJGSYFOKSA-N InChIKey InChI 1.03 4276 AMH InChI=1S/C8H15NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5,9H2,(H,10,11)/t6-,7- InChI InChI 1.03 4276 AMH NC[C@@H]1CC[C@H](CC1)C(O)=O SMILES_CANONICAL CACTVS 3.341 4276 AMH NC[CH]1CC[CH](CC1)C(O)=O SMILES CACTVS 3.341 4276 AMH O=C(O)C1CCC(CN)CC1 SMILES ACDLabs 10.04 4276 AMH 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 '4-(aminomethyl)cyclohexane-1-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4276 AMH 'trans-4-(aminomethyl)cyclohexanecarboxylic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 4276 AMH stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 . C1 . . C . . N 0 . . . . no no . . . . 21.541 . -22.332 . 40.009 . -0.018 0.424 -1.105 1 . 4276 AMH C2 . C2 . . C . . N 0 . . . . no no . . . . 21.724 . -23.662 . 40.734 . -1.353 -0.021 -0.505 2 . 4276 AMH C3 . C3 . . C . . N 0 . . . . no no . . . . 20.408 . -24.221 . 41.019 . -1.428 0.421 0.957 3 . 4276 AMH C4 . C4 . . C . . N 0 . . . . no no . . . . 19.617 . -24.384 . 39.785 . -0.279 -0.215 1.741 4 . 4276 AMH C5 . C5 . . C . . N 0 . . . . no no . . . . 19.430 . -23.031 . 38.990 . 1.056 0.229 1.141 5 . 4276 AMH C6 . C6 . . C . . N 0 . . . . no no . . . . 20.820 . -22.441 . 38.677 . 1.130 -0.212 -0.321 6 . 4276 AMH C7 . C7 . . C . . N 0 . . . . no no . . . . 18.125 . -24.923 . 40.249 . -0.353 0.226 3.204 7 . 4276 AMH C8 . C8 . . C . . N 0 . . . . no no . . . . 22.846 . -21.535 . 40.041 . 0.055 -0.011 -2.546 8 . 4276 AMH N . N . . N . . N 0 . . . . no no . . . . 17.635 . -25.166 . 38.902 . 0.749 -0.385 3.957 9 . 4276 AMH O1 . O1 . . O . . N 0 . . . . no no . . . . 23.961 . -21.813 . 39.572 . -0.866 -0.615 -3.042 10 . 4276 AMH O2 . O2 . . O . . N 0 . . . . no no . . . . 22.881 . -20.399 . 40.628 . 1.143 0.272 -3.278 11 . 4276 AMH H1 . H1 . . H . . N 0 . . . . no no . . . . 20.806 . -21.709 . 40.570 . 0.061 1.509 -1.049 12 . 4276 AMH H21 . H21 . . H . . N 0 . . . . no no . . . . 22.376 . -24.369 . 40.170 . -1.433 -1.106 -0.561 13 . 4276 AMH H22 . H22 . . H . . N 0 . . . . no no . . . . 22.355 . -23.567 . 41.648 . -2.172 0.432 -1.064 14 . 4276 AMH H31 . H31 . . H . . N 0 . . . . no no . . . . 20.483 . -25.178 . 41.586 . -2.379 0.104 1.384 15 . 4276 AMH H32 . H32 . . H . . N 0 . . . . no no . . . . 19.861 . -23.614 . 41.778 . -1.348 1.506 1.013 16 . 4276 AMH H4 . H4 . . H . . N 0 . . . . no no . . . . 20.151 . -25.090 . 39.107 . -0.358 -1.301 1.685 17 . 4276 AMH H51 . H51 . . H . . N 0 . . . . no no . . . . 18.805 . -23.157 . 38.075 . 1.135 1.314 1.197 18 . 4276 AMH H52 . H52 . . H . . N 0 . . . . no no . . . . 18.772 . -22.308 . 39.527 . 1.874 -0.224 1.700 19 . 4276 AMH H61 . H61 . . H . . N 0 . . . . no no . . . . 20.777 . -21.479 . 38.114 . 1.050 -1.298 -0.377 20 . 4276 AMH H62 . H62 . . H . . N 0 . . . . no no . . . . 21.386 . -23.020 . 37.911 . 2.082 0.104 -0.748 21 . 4276 AMH H71 . H71 . . H . . N 0 . . . . no no . . . . 18.083 . -25.768 . 40.974 . -1.304 -0.090 3.631 22 . 4276 AMH H72 . H72 . . H . . N 0 . . . . no no . . . . 17.517 . -24.259 . 40.907 . -0.273 1.311 3.260 23 . 4276 AMH HN1 . HN1 . . H . . N 0 . . . . no no . . . . 16.714 . -25.498 . 39.188 . 0.660 -0.067 4.911 24 . 4276 AMH HN2 . HN2 . . H . . N 0 . . . . no no . . . . 18.190 . -25.773 . 38.299 . 0.578 -1.379 3.966 25 . 4276 AMH HO2 . HO2 . . H . . N 0 . . . . no no . . . . 23.691 . -19.904 . 40.647 . 1.190 -0.007 -4.203 26 . 4276 AMH 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 C1 C2 no N 1 . 4276 AMH 2 . SING C1 C6 no N 2 . 4276 AMH 3 . SING C1 C8 no N 3 . 4276 AMH 4 . SING C1 H1 no N 4 . 4276 AMH 5 . SING C2 C3 no N 5 . 4276 AMH 6 . SING C2 H21 no N 6 . 4276 AMH 7 . SING C2 H22 no N 7 . 4276 AMH 8 . SING C3 C4 no N 8 . 4276 AMH 9 . SING C3 H31 no N 9 . 4276 AMH 10 . SING C3 H32 no N 10 . 4276 AMH 11 . SING C4 C5 no N 11 . 4276 AMH 12 . SING C4 C7 no N 12 . 4276 AMH 13 . SING C4 H4 no N 13 . 4276 AMH 14 . SING C5 C6 no N 14 . 4276 AMH 15 . SING C5 H51 no N 15 . 4276 AMH 16 . SING C5 H52 no N 16 . 4276 AMH 17 . SING C6 H61 no N 17 . 4276 AMH 18 . SING C6 H62 no N 18 . 4276 AMH 19 . SING C7 N no N 19 . 4276 AMH 20 . SING C7 H71 no N 20 . 4276 AMH 21 . SING C7 H72 no N 21 . 4276 AMH 22 . DOUB C8 O1 no N 22 . 4276 AMH 23 . SING C8 O2 no N 23 . 4276 AMH 24 . SING N HN1 no N 24 . 4276 AMH 25 . SING N HN2 no N 25 . 4276 AMH 26 . SING O2 HO2 no N 26 . 4276 AMH stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4276 _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 Plasminogen . . . 1 $Pgn . . 2.7 . . mM . . . . 4276 1 2 'TRANS-4-AMINOMETHYLCYCLOHEXANE-1-CARBOXYLIC ACID' . . . 2 $AMH . . 8.1 . . mM . . . . 4276 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 4276 _Sample.ID 2 _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 Plasminogen [U-15N] . . 1 $Pgn . . 2.7 . . mM . . . . 4276 2 2 'TRANS-4-AMINOMETHYLCYCLOHEXANE-1-CARBOXYLIC ACID' . . . 2 $AMH . . 8.1 . . mM . . . . 4276 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 4276 _Sample.ID 3 _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 Plasminogen '[U-15N; U-13C]' . . 1 $Pgn . . 1.2 . . mM . . . . 4276 3 2 'TRANS-4-AMINOMETHYLCYCLOHEXANE-1-CARBOXYLIC ACID' . . . 2 $AMH . . 3.6 . . mM . . . . 4276 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 4276 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.1 0.1 n/a 4276 1 temperature 310 1 K 4276 1 stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 4276 _Software.ID 1 _Software.Type . _Software.Name FELIX _Software.Version 95.0 _Software.DOI . _Software.Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 4276 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 4276 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _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 4276 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker DRX . 500 . . . 4276 1 2 NMR_spectrometer_2 Bruker DRX . 600 . . . 4276 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 4276 _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 COSY . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4276 1 2 NOESY . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4276 1 3 TOCSY . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4276 1 4 '3D-NOESY HSQC' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4276 1 5 '3D-TOCSY HSQC' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4276 1 6 HNCA . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4276 1 7 HN(CO)CA . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4276 1 8 HCC(CO)NH . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4276 1 9 '3D HNHA' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4276 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4276 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . 4276 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . 4276 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . 4276 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_chem_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_set_1 _Assigned_chem_shift_list.Entry_ID 4276 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 COSY 1 $sample_1 . 4276 1 2 NOESY 2 $sample_2 . 4276 1 3 TOCSY 3 $sample_3 . 4276 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.Ambiguity_set_ID _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 THR HA H 1 4.00 0.01 . 1 . . . . . . . . . 4276 1 2 . 1 1 1 1 THR HB H 1 4.28 0.01 . 1 . . . . . . . . . 4276 1 3 . 1 1 1 1 THR HG21 H 1 1.35 0.01 . 1 . . . . . . . . . 4276 1 4 . 1 1 1 1 THR HG22 H 1 1.35 0.01 . 1 . . . . . . . . . 4276 1 5 . 1 1 1 1 THR HG23 H 1 1.35 0.01 . 1 . . . . . . . . . 4276 1 6 . 1 1 2 2 SER HA H 1 4.55 0.01 . 1 . . . . . . . . . 4276 1 7 . 1 1 2 2 SER HB2 H 1 3.89 0.01 . 1 . . . . . . . . . 4276 1 8 . 1 1 2 2 SER HB3 H 1 3.89 0.01 . 1 . . . . . . . . . 4276 1 9 . 1 1 2 2 SER CA C 13 56.51 0.05 . 1 . . . . . . . . . 4276 1 10 . 1 1 3 3 GLU H H 1 8.60 0.01 . 1 . . . . . . . . . 4276 1 11 . 1 1 3 3 GLU HA H 1 4.37 0.01 . 1 . . . . . . . . . 4276 1 12 . 1 1 3 3 GLU HB2 H 1 2.19 0.01 . 2 . . . . . . . . . 4276 1 13 . 1 1 3 3 GLU HB3 H 1 2.04 0.01 . 2 . . . . . . . . . 4276 1 14 . 1 1 3 3 GLU HG2 H 1 2.37 0.01 . 1 . . . . . . . . . 4276 1 15 . 1 1 3 3 GLU HG3 H 1 2.37 0.01 . 1 . . . . . . . . . 4276 1 16 . 1 1 3 3 GLU CA C 13 54.85 0.05 . 1 . . . . . . . . . 4276 1 17 . 1 1 3 3 GLU N N 15 122.22 0.05 . 1 . . . . . . . . . 4276 1 18 . 1 1 4 4 GLU H H 1 8.49 0.01 . 1 . . . . . . . . . 4276 1 19 . 1 1 4 4 GLU HA H 1 4.82 0.01 . 1 . . . . . . . . . 4276 1 20 . 1 1 4 4 GLU HB2 H 1 2.24 0.01 . 2 . . . . . . . . . 4276 1 21 . 1 1 4 4 GLU HB3 H 1 1.79 0.01 . 2 . . . . . . . . . 4276 1 22 . 1 1 4 4 GLU HG2 H 1 2.35 0.01 . 1 . . . . . . . . . 4276 1 23 . 1 1 4 4 GLU HG3 H 1 2.35 0.01 . 1 . . . . . . . . . 4276 1 24 . 1 1 4 4 GLU CA C 13 53.41 0.05 . 1 . . . . . . . . . 4276 1 25 . 1 1 4 4 GLU N N 15 122.29 0.05 . 1 . . . . . . . . . 4276 1 26 . 1 1 5 5 CYS H H 1 7.88 0.01 . 1 . . . . . . . . . 4276 1 27 . 1 1 5 5 CYS HA H 1 5.00 0.01 . 1 . . . . . . . . . 4276 1 28 . 1 1 5 5 CYS HB2 H 1 2.94 0.01 . 1 . . . . . . . . . 4276 1 29 . 1 1 5 5 CYS HB3 H 1 3.11 0.01 . 1 . . . . . . . . . 4276 1 30 . 1 1 5 5 CYS CA C 13 51.90 0.05 . 1 . . . . . . . . . 4276 1 31 . 1 1 5 5 CYS N N 15 114.16 0.05 . 1 . . . . . . . . . 4276 1 32 . 1 1 6 6 MET H H 1 9.36 0.01 . 1 . . . . . . . . . 4276 1 33 . 1 1 6 6 MET HA H 1 5.00 0.01 . 1 . . . . . . . . . 4276 1 34 . 1 1 6 6 MET HB2 H 1 1.61 0.01 . 1 . . . . . . . . . 4276 1 35 . 1 1 6 6 MET HB3 H 1 1.85 0.01 . 1 . . . . . . . . . 4276 1 36 . 1 1 6 6 MET HG2 H 1 2.31 0.01 . 2 . . . . . . . . . 4276 1 37 . 1 1 6 6 MET HG3 H 1 2.13 0.01 . 2 . . . . . . . . . 4276 1 38 . 1 1 6 6 MET HE1 H 1 2.13 0.01 . 1 . . . . . . . . . 4276 1 39 . 1 1 6 6 MET HE2 H 1 2.13 0.01 . 1 . . . . . . . . . 4276 1 40 . 1 1 6 6 MET HE3 H 1 2.13 0.01 . 1 . . . . . . . . . 4276 1 41 . 1 1 6 6 MET CA C 13 51.85 0.05 . 1 . . . . . . . . . 4276 1 42 . 1 1 6 6 MET N N 15 117.18 0.05 . 1 . . . . . . . . . 4276 1 43 . 1 1 7 7 HIS H H 1 9.59 0.01 . 1 . . . . . . . . . 4276 1 44 . 1 1 7 7 HIS HA H 1 4.92 0.01 . 1 . . . . . . . . . 4276 1 45 . 1 1 7 7 HIS HB2 H 1 3.17 0.01 . 1 . . . . . . . . . 4276 1 46 . 1 1 7 7 HIS HB3 H 1 3.30 0.01 . 1 . . . . . . . . . 4276 1 47 . 1 1 7 7 HIS HD2 H 1 8.17 0.01 . 1 . . . . . . . . . 4276 1 48 . 1 1 7 7 HIS HE1 H 1 8.49 0.01 . 1 . . . . . . . . . 4276 1 49 . 1 1 7 7 HIS CA C 13 52.78 0.05 . 1 . . . . . . . . . 4276 1 50 . 1 1 7 7 HIS N N 15 123.56 0.05 . 1 . . . . . . . . . 4276 1 51 . 1 1 8 8 GLY H H 1 9.21 0.01 . 1 . . . . . . . . . 4276 1 52 . 1 1 8 8 GLY HA2 H 1 4.13 0.01 . 2 . . . . . . . . . 4276 1 53 . 1 1 8 8 GLY HA3 H 1 3.88 0.01 . 2 . . . . . . . . . 4276 1 54 . 1 1 8 8 GLY CA C 13 45.83 0.05 . 1 . . . . . . . . . 4276 1 55 . 1 1 8 8 GLY N N 15 114.82 0.05 . 1 . . . . . . . . . 4276 1 56 . 1 1 9 9 SER H H 1 8.97 0.01 . 1 . . . . . . . . . 4276 1 57 . 1 1 9 9 SER HA H 1 4.71 0.01 . 1 . . . . . . . . . 4276 1 58 . 1 1 9 9 SER HB2 H 1 3.99 0.01 . 1 . . . . . . . . . 4276 1 59 . 1 1 9 9 SER HB3 H 1 3.99 0.01 . 1 . . . . . . . . . 4276 1 60 . 1 1 9 9 SER CA C 13 55.99 0.05 . 1 . . . . . . . . . 4276 1 61 . 1 1 9 9 SER N N 15 121.35 0.05 . 1 . . . . . . . . . 4276 1 62 . 1 1 10 10 GLY H H 1 9.01 0.01 . 1 . . . . . . . . . 4276 1 63 . 1 1 10 10 GLY HA2 H 1 4.16 0.01 . 2 . . . . . . . . . 4276 1 64 . 1 1 10 10 GLY HA3 H 1 3.97 0.01 . 2 . . . . . . . . . 4276 1 65 . 1 1 10 10 GLY CA C 13 45.79 0.05 . 1 . . . . . . . . . 4276 1 66 . 1 1 10 10 GLY N N 15 108.11 0.05 . 1 . . . . . . . . . 4276 1 67 . 1 1 11 11 GLU H H 1 9.47 0.01 . 1 . . . . . . . . . 4276 1 68 . 1 1 11 11 GLU HA H 1 4.25 0.01 . 1 . . . . . . . . . 4276 1 69 . 1 1 11 11 GLU HB2 H 1 2.10 0.01 . 1 . . . . . . . . . 4276 1 70 . 1 1 11 11 GLU HB3 H 1 2.10 0.01 . 1 . . . . . . . . . 4276 1 71 . 1 1 11 11 GLU HG2 H 1 2.36 0.01 . 1 . . . . . . . . . 4276 1 72 . 1 1 11 11 GLU HG3 H 1 2.36 0.01 . 1 . . . . . . . . . 4276 1 73 . 1 1 11 11 GLU CA C 13 58.60 0.05 . 1 . . . . . . . . . 4276 1 74 . 1 1 11 11 GLU N N 15 122.62 0.05 . 1 . . . . . . . . . 4276 1 75 . 1 1 12 12 ASN H H 1 8.36 0.01 . 1 . . . . . . . . . 4276 1 76 . 1 1 12 12 ASN HA H 1 5.03 0.01 . 1 . . . . . . . . . 4276 1 77 . 1 1 12 12 ASN HB2 H 1 2.97 0.01 . 1 . . . . . . . . . 4276 1 78 . 1 1 12 12 ASN HB3 H 1 2.83 0.01 . 1 . . . . . . . . . 4276 1 79 . 1 1 12 12 ASN HD21 H 1 7.63 0.01 . 1 . . . . . . . . . 4276 1 80 . 1 1 12 12 ASN HD22 H 1 6.87 0.01 . 1 . . . . . . . . . 4276 1 81 . 1 1 12 12 ASN CA C 13 49.83 0.05 . 1 . . . . . . . . . 4276 1 82 . 1 1 12 12 ASN N N 15 112.33 0.05 . 1 . . . . . . . . . 4276 1 83 . 1 1 12 12 ASN ND2 N 15 112.14 0.05 . 1 . . . . . . . . . 4276 1 84 . 1 1 13 13 TYR H H 1 7.55 0.01 . 1 . . . . . . . . . 4276 1 85 . 1 1 13 13 TYR HA H 1 4.46 0.01 . 1 . . . . . . . . . 4276 1 86 . 1 1 13 13 TYR HB2 H 1 3.15 0.01 . 2 . . . . . . . . . 4276 1 87 . 1 1 13 13 TYR HB3 H 1 3.08 0.01 . 2 . . . . . . . . . 4276 1 88 . 1 1 13 13 TYR HD1 H 1 7.22 0.01 . 1 . . . . . . . . . 4276 1 89 . 1 1 13 13 TYR HD2 H 1 7.22 0.01 . 1 . . . . . . . . . 4276 1 90 . 1 1 13 13 TYR HE1 H 1 6.81 0.01 . 1 . . . . . . . . . 4276 1 91 . 1 1 13 13 TYR HE2 H 1 6.81 0.01 . 1 . . . . . . . . . 4276 1 92 . 1 1 13 13 TYR CA C 13 58.12 0.05 . 1 . . . . . . . . . 4276 1 93 . 1 1 13 13 TYR N N 15 120.88 0.05 . 1 . . . . . . . . . 4276 1 94 . 1 1 14 14 ASP H H 1 8.63 0.01 . 1 . . . . . . . . . 4276 1 95 . 1 1 14 14 ASP HA H 1 4.61 0.01 . 1 . . . . . . . . . 4276 1 96 . 1 1 14 14 ASP HB2 H 1 2.43 0.01 . 2 . . . . . . . . . 4276 1 97 . 1 1 14 14 ASP HB3 H 1 2.36 0.01 . 2 . . . . . . . . . 4276 1 98 . 1 1 14 14 ASP CA C 13 50.25 0.05 . 1 . . . . . . . . . 4276 1 99 . 1 1 14 14 ASP N N 15 128.94 0.05 . 1 . . . . . . . . . 4276 1 100 . 1 1 15 15 GLY H H 1 4.57 0.01 . 1 . . . . . . . . . 4276 1 101 . 1 1 15 15 GLY HA2 H 1 4.10 0.01 . 2 . . . . . . . . . 4276 1 102 . 1 1 15 15 GLY HA3 H 1 3.74 0.01 . 2 . . . . . . . . . 4276 1 103 . 1 1 15 15 GLY CA C 13 42.76 0.05 . 1 . . . . . . . . . 4276 1 104 . 1 1 15 15 GLY N N 15 104.20 0.05 . 1 . . . . . . . . . 4276 1 105 . 1 1 16 16 LYS H H 1 9.30 0.01 . 1 . . . . . . . . . 4276 1 106 . 1 1 16 16 LYS HA H 1 3.33 0.01 . 1 . . . . . . . . . 4276 1 107 . 1 1 16 16 LYS HB2 H 1 1.35 0.01 . 1 . . . . . . . . . 4276 1 108 . 1 1 16 16 LYS HB3 H 1 1.65 0.01 . 1 . . . . . . . . . 4276 1 109 . 1 1 16 16 LYS HG2 H 1 1.09 0.01 . 2 . . . . . . . . . 4276 1 110 . 1 1 16 16 LYS HG3 H 1 0.70 0.01 . 2 . . . . . . . . . 4276 1 111 . 1 1 16 16 LYS HD2 H 1 1.57 0.01 . 1 . . . . . . . . . 4276 1 112 . 1 1 16 16 LYS HD3 H 1 1.57 0.01 . 1 . . . . . . . . . 4276 1 113 . 1 1 16 16 LYS HE2 H 1 2.96 0.01 . 1 . . . . . . . . . 4276 1 114 . 1 1 16 16 LYS HE3 H 1 2.96 0.01 . 1 . . . . . . . . . 4276 1 115 . 1 1 16 16 LYS CA C 13 53.42 0.05 . 1 . . . . . . . . . 4276 1 116 . 1 1 16 16 LYS N N 15 117.18 0.05 . 1 . . . . . . . . . 4276 1 117 . 1 1 17 17 ILE H H 1 7.58 0.01 . 1 . . . . . . . . . 4276 1 118 . 1 1 17 17 ILE HA H 1 4.01 0.01 . 1 . . . . . . . . . 4276 1 119 . 1 1 17 17 ILE HB H 1 1.99 0.01 . 1 . . . . . . . . . 4276 1 120 . 1 1 17 17 ILE HG12 H 1 1.72 0.01 . 2 . . . . . . . . . 4276 1 121 . 1 1 17 17 ILE HG13 H 1 1.24 0.01 . 2 . . . . . . . . . 4276 1 122 . 1 1 17 17 ILE HG21 H 1 1.26 0.01 . 1 . . . . . . . . . 4276 1 123 . 1 1 17 17 ILE HG22 H 1 1.26 0.01 . 1 . . . . . . . . . 4276 1 124 . 1 1 17 17 ILE HG23 H 1 1.26 0.01 . 1 . . . . . . . . . 4276 1 125 . 1 1 17 17 ILE HD11 H 1 1.02 0.01 . 1 . . . . . . . . . 4276 1 126 . 1 1 17 17 ILE HD12 H 1 1.02 0.01 . 1 . . . . . . . . . 4276 1 127 . 1 1 17 17 ILE HD13 H 1 1.02 0.01 . 1 . . . . . . . . . 4276 1 128 . 1 1 17 17 ILE CA C 13 62.28 0.05 . 1 . . . . . . . . . 4276 1 129 . 1 1 17 17 ILE N N 15 122.26 0.05 . 1 . . . . . . . . . 4276 1 130 . 1 1 18 18 SER H H 1 8.77 0.01 . 1 . . . . . . . . . 4276 1 131 . 1 1 18 18 SER HA H 1 5.16 0.01 . 1 . . . . . . . . . 4276 1 132 . 1 1 18 18 SER HB2 H 1 3.54 0.01 . 2 . . . . . . . . . 4276 1 133 . 1 1 18 18 SER HB3 H 1 4.45 0.01 . 2 . . . . . . . . . 4276 1 134 . 1 1 18 18 SER CA C 13 55.66 0.05 . 1 . . . . . . . . . 4276 1 135 . 1 1 18 18 SER N N 15 121.88 0.05 . 1 . . . . . . . . . 4276 1 136 . 1 1 19 19 LYS H H 1 7.20 0.01 . 1 . . . . . . . . . 4276 1 137 . 1 1 19 19 LYS HA H 1 5.52 0.01 . 1 . . . . . . . . . 4276 1 138 . 1 1 19 19 LYS HB2 H 1 1.64 0.01 . 2 . . . . . . . . . 4276 1 139 . 1 1 19 19 LYS HB3 H 1 1.55 0.01 . 2 . . . . . . . . . 4276 1 140 . 1 1 19 19 LYS HG2 H 1 1.41 0.01 . 1 . . . . . . . . . 4276 1 141 . 1 1 19 19 LYS HG3 H 1 1.41 0.01 . 1 . . . . . . . . . 4276 1 142 . 1 1 19 19 LYS HE2 H 1 3.02 0.01 . 1 . . . . . . . . . 4276 1 143 . 1 1 19 19 LYS HE3 H 1 3.02 0.01 . 1 . . . . . . . . . 4276 1 144 . 1 1 19 19 LYS CA C 13 51.73 0.05 . 1 . . . . . . . . . 4276 1 145 . 1 1 19 19 LYS N N 15 119.13 0.05 . 1 . . . . . . . . . 4276 1 146 . 1 1 20 20 THR H H 1 9.09 0.01 . 1 . . . . . . . . . 4276 1 147 . 1 1 20 20 THR HA H 1 4.65 0.01 . 1 . . . . . . . . . 4276 1 148 . 1 1 20 20 THR HB H 1 4.53 0.01 . 1 . . . . . . . . . 4276 1 149 . 1 1 20 20 THR HG1 H 1 5.99 0.01 . 1 . . . . . . . . . 4276 1 150 . 1 1 20 20 THR HG21 H 1 1.24 0.01 . 1 . . . . . . . . . 4276 1 151 . 1 1 20 20 THR HG22 H 1 1.24 0.01 . 1 . . . . . . . . . 4276 1 152 . 1 1 20 20 THR HG23 H 1 1.24 0.01 . 1 . . . . . . . . . 4276 1 153 . 1 1 20 20 THR CA C 13 59.11 0.05 . 1 . . . . . . . . . 4276 1 154 . 1 1 20 20 THR N N 15 110.71 0.05 . 1 . . . . . . . . . 4276 1 155 . 1 1 21 21 MET H H 1 9.25 0.01 . 1 . . . . . . . . . 4276 1 156 . 1 1 21 21 MET HA H 1 4.16 0.01 . 1 . . . . . . . . . 4276 1 157 . 1 1 21 21 MET HB2 H 1 2.14 0.01 . 1 . . . . . . . . . 4276 1 158 . 1 1 21 21 MET HB3 H 1 1.71 0.01 . 1 . . . . . . . . . 4276 1 159 . 1 1 21 21 MET HG2 H 1 2.59 0.01 . 2 . . . . . . . . . 4276 1 160 . 1 1 21 21 MET HG3 H 1 2.35 0.01 . 2 . . . . . . . . . 4276 1 161 . 1 1 21 21 MET HE1 H 1 2.02 0.01 . 1 . . . . . . . . . 4276 1 162 . 1 1 21 21 MET HE2 H 1 2.02 0.01 . 1 . . . . . . . . . 4276 1 163 . 1 1 21 21 MET HE3 H 1 2.02 0.01 . 1 . . . . . . . . . 4276 1 164 . 1 1 21 21 MET CA C 13 56.78 0.05 . 1 . . . . . . . . . 4276 1 165 . 1 1 21 21 MET N N 15 117.23 0.05 . 1 . . . . . . . . . 4276 1 166 . 1 1 22 22 SER H H 1 7.78 0.01 . 1 . . . . . . . . . 4276 1 167 . 1 1 22 22 SER HA H 1 4.57 0.01 . 1 . . . . . . . . . 4276 1 168 . 1 1 22 22 SER HB2 H 1 4.06 0.01 . 2 . . . . . . . . . 4276 1 169 . 1 1 22 22 SER HB3 H 1 3.88 0.01 . 2 . . . . . . . . . 4276 1 170 . 1 1 22 22 SER CA C 13 57.01 0.05 . 1 . . . . . . . . . 4276 1 171 . 1 1 22 22 SER N N 15 112.77 0.05 . 1 . . . . . . . . . 4276 1 172 . 1 1 23 23 GLY H H 1 8.15 0.01 . 1 . . . . . . . . . 4276 1 173 . 1 1 23 23 GLY HA2 H 1 4.30 0.01 . 2 . . . . . . . . . 4276 1 174 . 1 1 23 23 GLY HA3 H 1 3.52 0.01 . 2 . . . . . . . . . 4276 1 175 . 1 1 23 23 GLY CA C 13 43.17 0.05 . 1 . . . . . . . . . 4276 1 176 . 1 1 23 23 GLY N N 15 109.92 0.05 . 1 . . . . . . . . . 4276 1 177 . 1 1 24 24 LEU H H 1 7.15 0.01 . 1 . . . . . . . . . 4276 1 178 . 1 1 24 24 LEU HA H 1 4.35 0.01 . 1 . . . . . . . . . 4276 1 179 . 1 1 24 24 LEU HB2 H 1 1.20 0.01 . 1 . . . . . . . . . 4276 1 180 . 1 1 24 24 LEU HB3 H 1 1.31 0.01 . 1 . . . . . . . . . 4276 1 181 . 1 1 24 24 LEU HG H 1 1.58 0.01 . 1 . . . . . . . . . 4276 1 182 . 1 1 24 24 LEU HD11 H 1 0.90 0.01 . 1 . . . . . . . . . 4276 1 183 . 1 1 24 24 LEU HD12 H 1 0.90 0.01 . 1 . . . . . . . . . 4276 1 184 . 1 1 24 24 LEU HD13 H 1 0.90 0.01 . 1 . . . . . . . . . 4276 1 185 . 1 1 24 24 LEU HD21 H 1 0.90 0.01 . 1 . . . . . . . . . 4276 1 186 . 1 1 24 24 LEU HD22 H 1 0.90 0.01 . 1 . . . . . . . . . 4276 1 187 . 1 1 24 24 LEU HD23 H 1 0.90 0.01 . 1 . . . . . . . . . 4276 1 188 . 1 1 24 24 LEU CA C 13 52.13 0.05 . 1 . . . . . . . . . 4276 1 189 . 1 1 24 24 LEU N N 15 119.87 0.05 . 1 . . . . . . . . . 4276 1 190 . 1 1 25 25 GLU H H 1 8.66 0.01 . 1 . . . . . . . . . 4276 1 191 . 1 1 25 25 GLU HA H 1 4.50 0.01 . 1 . . . . . . . . . 4276 1 192 . 1 1 25 25 GLU HB2 H 1 2.07 0.01 . 1 . . . . . . . . . 4276 1 193 . 1 1 25 25 GLU HB3 H 1 2.00 0.01 . 1 . . . . . . . . . 4276 1 194 . 1 1 25 25 GLU HG2 H 1 2.44 0.01 . 1 . . . . . . . . . 4276 1 195 . 1 1 25 25 GLU HG3 H 1 2.44 0.01 . 1 . . . . . . . . . 4276 1 196 . 1 1 25 25 GLU CA C 13 54.54 0.05 . 1 . . . . . . . . . 4276 1 197 . 1 1 25 25 GLU N N 15 121.61 0.05 . 1 . . . . . . . . . 4276 1 198 . 1 1 26 26 CYS H H 1 8.50 0.01 . 1 . . . . . . . . . 4276 1 199 . 1 1 26 26 CYS HA H 1 4.84 0.01 . 1 . . . . . . . . . 4276 1 200 . 1 1 26 26 CYS HB2 H 1 3.24 0.01 . 1 . . . . . . . . . 4276 1 201 . 1 1 26 26 CYS HB3 H 1 2.72 0.01 . 1 . . . . . . . . . 4276 1 202 . 1 1 26 26 CYS CA C 13 53.10 0.05 . 1 . . . . . . . . . 4276 1 203 . 1 1 26 26 CYS N N 15 124.61 0.05 . 1 . . . . . . . . . 4276 1 204 . 1 1 27 27 GLN H H 1 9.63 0.01 . 1 . . . . . . . . . 4276 1 205 . 1 1 27 27 GLN HA H 1 3.90 0.01 . 1 . . . . . . . . . 4276 1 206 . 1 1 27 27 GLN HB2 H 1 1.78 0.01 . 1 . . . . . . . . . 4276 1 207 . 1 1 27 27 GLN HB3 H 1 1.25 0.01 . 1 . . . . . . . . . 4276 1 208 . 1 1 27 27 GLN HG2 H 1 2.47 0.01 . 2 . . . . . . . . . 4276 1 209 . 1 1 27 27 GLN HG3 H 1 2.25 0.01 . 2 . . . . . . . . . 4276 1 210 . 1 1 27 27 GLN HE21 H 1 6.19 0.01 . 1 . . . . . . . . . 4276 1 211 . 1 1 27 27 GLN HE22 H 1 7.69 0.01 . 1 . . . . . . . . . 4276 1 212 . 1 1 27 27 GLN CA C 13 53.25 0.05 . 1 . . . . . . . . . 4276 1 213 . 1 1 27 27 GLN N N 15 126.92 0.05 . 1 . . . . . . . . . 4276 1 214 . 1 1 27 27 GLN NE2 N 15 110.02 0.05 . 1 . . . . . . . . . 4276 1 215 . 1 1 28 28 ALA H H 1 8.71 0.01 . 1 . . . . . . . . . 4276 1 216 . 1 1 28 28 ALA HA H 1 4.08 0.01 . 1 . . . . . . . . . 4276 1 217 . 1 1 28 28 ALA HB1 H 1 1.35 0.01 . 1 . . . . . . . . . 4276 1 218 . 1 1 28 28 ALA HB2 H 1 1.35 0.01 . 1 . . . . . . . . . 4276 1 219 . 1 1 28 28 ALA HB3 H 1 1.35 0.01 . 1 . . . . . . . . . 4276 1 220 . 1 1 28 28 ALA CA C 13 50.53 0.05 . 1 . . . . . . . . . 4276 1 221 . 1 1 28 28 ALA N N 15 128.18 0.05 . 1 . . . . . . . . . 4276 1 222 . 1 1 29 29 TRP H H 1 7.71 0.01 . 1 . . . . . . . . . 4276 1 223 . 1 1 29 29 TRP HA H 1 4.26 0.01 . 1 . . . . . . . . . 4276 1 224 . 1 1 29 29 TRP HB2 H 1 2.97 0.01 . 1 . . . . . . . . . 4276 1 225 . 1 1 29 29 TRP HB3 H 1 3.77 0.01 . 1 . . . . . . . . . 4276 1 226 . 1 1 29 29 TRP HD1 H 1 7.13 0.01 . 1 . . . . . . . . . 4276 1 227 . 1 1 29 29 TRP HE1 H 1 11.42 0.01 . 1 . . . . . . . . . 4276 1 228 . 1 1 29 29 TRP HE3 H 1 7.89 0.01 . 1 . . . . . . . . . 4276 1 229 . 1 1 29 29 TRP HZ2 H 1 7.47 0.01 . 1 . . . . . . . . . 4276 1 230 . 1 1 29 29 TRP HZ3 H 1 6.46 0.01 . 1 . . . . . . . . . 4276 1 231 . 1 1 29 29 TRP HH2 H 1 4.94 0.01 . 1 . . . . . . . . . 4276 1 232 . 1 1 29 29 TRP CA C 13 57.67 0.05 . 1 . . . . . . . . . 4276 1 233 . 1 1 29 29 TRP N N 15 122.56 0.05 . 1 . . . . . . . . . 4276 1 234 . 1 1 29 29 TRP NE1 N 15 130.62 0.05 . 1 . . . . . . . . . 4276 1 235 . 1 1 30 30 ASP H H 1 8.66 0.01 . 1 . . . . . . . . . 4276 1 236 . 1 1 30 30 ASP HA H 1 4.67 0.01 . 1 . . . . . . . . . 4276 1 237 . 1 1 30 30 ASP HB2 H 1 2.89 0.01 . 2 . . . . . . . . . 4276 1 238 . 1 1 30 30 ASP HB3 H 1 2.71 0.01 . 2 . . . . . . . . . 4276 1 239 . 1 1 30 30 ASP CA C 13 52.13 0.05 . 1 . . . . . . . . . 4276 1 240 . 1 1 30 30 ASP N N 15 112.22 0.05 . 1 . . . . . . . . . 4276 1 241 . 1 1 31 31 SER H H 1 8.01 0.01 . 1 . . . . . . . . . 4276 1 242 . 1 1 31 31 SER HA H 1 4.75 0.01 . 1 . . . . . . . . . 4276 1 243 . 1 1 31 31 SER HB2 H 1 3.98 0.01 . 1 . . . . . . . . . 4276 1 244 . 1 1 31 31 SER HB3 H 1 4.17 0.01 . 1 . . . . . . . . . 4276 1 245 . 1 1 31 31 SER CA C 13 54.73 0.05 . 1 . . . . . . . . . 4276 1 246 . 1 1 31 31 SER N N 15 113.87 0.05 . 1 . . . . . . . . . 4276 1 247 . 1 1 32 32 GLN H H 1 8.36 0.01 . 1 . . . . . . . . . 4276 1 248 . 1 1 32 32 GLN HA H 1 4.45 0.01 . 1 . . . . . . . . . 4276 1 249 . 1 1 32 32 GLN HB2 H 1 1.51 0.01 . 1 . . . . . . . . . 4276 1 250 . 1 1 32 32 GLN HB3 H 1 2.66 0.01 . 1 . . . . . . . . . 4276 1 251 . 1 1 32 32 GLN HG2 H 1 2.28 0.01 . 2 . . . . . . . . . 4276 1 252 . 1 1 32 32 GLN HG3 H 1 2.15 0.01 . 2 . . . . . . . . . 4276 1 253 . 1 1 32 32 GLN HE21 H 1 7.77 0.01 . 1 . . . . . . . . . 4276 1 254 . 1 1 32 32 GLN HE22 H 1 6.03 0.01 . 1 . . . . . . . . . 4276 1 255 . 1 1 32 32 GLN CA C 13 51.92 0.05 . 1 . . . . . . . . . 4276 1 256 . 1 1 32 32 GLN N N 15 122.59 0.05 . 1 . . . . . . . . . 4276 1 257 . 1 1 32 32 GLN NE2 N 15 114.76 0.05 . 1 . . . . . . . . . 4276 1 258 . 1 1 33 33 SER H H 1 7.74 0.01 . 1 . . . . . . . . . 4276 1 259 . 1 1 33 33 SER HA H 1 4.52 0.01 . 1 . . . . . . . . . 4276 1 260 . 1 1 33 33 SER HB2 H 1 3.54 0.01 . 1 . . . . . . . . . 4276 1 261 . 1 1 33 33 SER HB3 H 1 3.54 0.01 . 1 . . . . . . . . . 4276 1 262 . 1 1 33 33 SER CA C 13 52.78 0.05 . 1 . . . . . . . . . 4276 1 263 . 1 1 33 33 SER N N 15 112.26 0.05 . 1 . . . . . . . . . 4276 1 264 . 1 1 34 34 PRO HA H 1 4.54 0.01 . 1 . . . . . . . . . 4276 1 265 . 1 1 34 34 PRO HB2 H 1 1.23 0.01 . 1 . . . . . . . . . 4276 1 266 . 1 1 34 34 PRO HB3 H 1 2.21 0.01 . 1 . . . . . . . . . 4276 1 267 . 1 1 34 34 PRO HG2 H 1 1.56 0.01 . 2 . . . . . . . . . 4276 1 268 . 1 1 34 34 PRO HG3 H 1 1.33 0.01 . 2 . . . . . . . . . 4276 1 269 . 1 1 34 34 PRO HD2 H 1 3.90 0.01 . 2 . . . . . . . . . 4276 1 270 . 1 1 34 34 PRO HD3 H 1 3.29 0.01 . 2 . . . . . . . . . 4276 1 271 . 1 1 34 34 PRO CA C 13 62.04 0.05 . 1 . . . . . . . . . 4276 1 272 . 1 1 35 35 HIS H H 1 8.66 0.01 . 1 . . . . . . . . . 4276 1 273 . 1 1 35 35 HIS HA H 1 4.89 0.01 . 1 . . . . . . . . . 4276 1 274 . 1 1 35 35 HIS HB2 H 1 3.14 0.01 . 2 . . . . . . . . . 4276 1 275 . 1 1 35 35 HIS HB3 H 1 2.88 0.01 . 2 . . . . . . . . . 4276 1 276 . 1 1 35 35 HIS HD2 H 1 8.56 0.01 . 1 . . . . . . . . . 4276 1 277 . 1 1 35 35 HIS HE1 H 1 7.40 0.01 . 1 . . . . . . . . . 4276 1 278 . 1 1 35 35 HIS CA C 13 53.45 0.05 . 1 . . . . . . . . . 4276 1 279 . 1 1 35 35 HIS N N 15 120.88 0.05 . 1 . . . . . . . . . 4276 1 280 . 1 1 36 36 ALA H H 1 8.73 0.01 . 1 . . . . . . . . . 4276 1 281 . 1 1 36 36 ALA HA H 1 4.55 0.01 . 1 . . . . . . . . . 4276 1 282 . 1 1 36 36 ALA HB1 H 1 1.48 0.01 . 1 . . . . . . . . . 4276 1 283 . 1 1 36 36 ALA HB2 H 1 1.48 0.01 . 1 . . . . . . . . . 4276 1 284 . 1 1 36 36 ALA HB3 H 1 1.48 0.01 . 1 . . . . . . . . . 4276 1 285 . 1 1 36 36 ALA CA C 13 49.63 0.05 . 1 . . . . . . . . . 4276 1 286 . 1 1 36 36 ALA N N 15 128.18 0.05 . 1 . . . . . . . . . 4276 1 287 . 1 1 37 37 HIS H H 1 9.28 0.01 . 1 . . . . . . . . . 4276 1 288 . 1 1 37 37 HIS HA H 1 4.81 0.01 . 1 . . . . . . . . . 4276 1 289 . 1 1 37 37 HIS HB2 H 1 3.06 0.01 . 1 . . . . . . . . . 4276 1 290 . 1 1 37 37 HIS HB3 H 1 2.20 0.01 . 1 . . . . . . . . . 4276 1 291 . 1 1 37 37 HIS HD2 H 1 6.84 0.01 . 1 . . . . . . . . . 4276 1 292 . 1 1 37 37 HIS HE1 H 1 8.34 0.01 . 1 . . . . . . . . . 4276 1 293 . 1 1 37 37 HIS CA C 13 54.13 0.05 . 1 . . . . . . . . . 4276 1 294 . 1 1 37 37 HIS N N 15 120.68 0.05 . 1 . . . . . . . . . 4276 1 295 . 1 1 38 38 GLY H H 1 8.81 0.01 . 1 . . . . . . . . . 4276 1 296 . 1 1 38 38 GLY HA2 H 1 4.54 0.01 . 2 . . . . . . . . . 4276 1 297 . 1 1 38 38 GLY HA3 H 1 3.70 0.01 . 2 . . . . . . . . . 4276 1 298 . 1 1 38 38 GLY CA C 13 42.79 0.05 . 1 . . . . . . . . . 4276 1 299 . 1 1 38 38 GLY N N 15 105.86 0.05 . 1 . . . . . . . . . 4276 1 300 . 1 1 39 39 TYR H H 1 7.89 0.01 . 1 . . . . . . . . . 4276 1 301 . 1 1 39 39 TYR HA H 1 4.69 0.01 . 1 . . . . . . . . . 4276 1 302 . 1 1 39 39 TYR HB2 H 1 3.85 0.01 . 2 . . . . . . . . . 4276 1 303 . 1 1 39 39 TYR HB3 H 1 3.19 0.01 . 2 . . . . . . . . . 4276 1 304 . 1 1 39 39 TYR HD1 H 1 7.02 0.01 . 1 . . . . . . . . . 4276 1 305 . 1 1 39 39 TYR HD2 H 1 7.02 0.01 . 1 . . . . . . . . . 4276 1 306 . 1 1 39 39 TYR HE1 H 1 6.89 0.01 . 1 . . . . . . . . . 4276 1 307 . 1 1 39 39 TYR HE2 H 1 6.89 0.01 . 1 . . . . . . . . . 4276 1 308 . 1 1 40 40 ILE H H 1 6.99 0.01 . 1 . . . . . . . . . 4276 1 309 . 1 1 40 40 ILE HA H 1 4.61 0.01 . 1 . . . . . . . . . 4276 1 310 . 1 1 40 40 ILE HB H 1 1.80 0.01 . 1 . . . . . . . . . 4276 1 311 . 1 1 40 40 ILE HG12 H 1 1.47 0.01 . 2 . . . . . . . . . 4276 1 312 . 1 1 40 40 ILE HG13 H 1 1.20 0.01 . 2 . . . . . . . . . 4276 1 313 . 1 1 40 40 ILE HG21 H 1 1.04 0.01 . 1 . . . . . . . . . 4276 1 314 . 1 1 40 40 ILE HG22 H 1 1.04 0.01 . 1 . . . . . . . . . 4276 1 315 . 1 1 40 40 ILE HG23 H 1 1.04 0.01 . 1 . . . . . . . . . 4276 1 316 . 1 1 40 40 ILE HD11 H 1 0.88 0.01 . 1 . . . . . . . . . 4276 1 317 . 1 1 40 40 ILE HD12 H 1 0.88 0.01 . 1 . . . . . . . . . 4276 1 318 . 1 1 40 40 ILE HD13 H 1 0.88 0.01 . 1 . . . . . . . . . 4276 1 319 . 1 1 40 40 ILE CA C 13 56.43 0.05 . 1 . . . . . . . . . 4276 1 320 . 1 1 40 40 ILE N N 15 116.17 0.05 . 1 . . . . . . . . . 4276 1 321 . 1 1 41 41 PRO HA H 1 4.21 0.01 . 1 . . . . . . . . . 4276 1 322 . 1 1 41 41 PRO HB2 H 1 2.14 0.01 . 1 . . . . . . . . . 4276 1 323 . 1 1 41 41 PRO HB3 H 1 2.60 0.01 . 1 . . . . . . . . . 4276 1 324 . 1 1 41 41 PRO HG2 H 1 2.31 0.01 . 2 . . . . . . . . . 4276 1 325 . 1 1 41 41 PRO HG3 H 1 2.23 0.01 . 2 . . . . . . . . . 4276 1 326 . 1 1 41 41 PRO HD2 H 1 3.92 0.01 . 1 . . . . . . . . . 4276 1 327 . 1 1 41 41 PRO HD3 H 1 3.92 0.01 . 1 . . . . . . . . . 4276 1 328 . 1 1 41 41 PRO CA C 13 64.97 0.05 . 1 . . . . . . . . . 4276 1 329 . 1 1 42 42 SER H H 1 8.08 0.01 . 1 . . . . . . . . . 4276 1 330 . 1 1 42 42 SER HA H 1 4.15 0.01 . 1 . . . . . . . . . 4276 1 331 . 1 1 42 42 SER HB2 H 1 3.94 0.01 . 1 . . . . . . . . . 4276 1 332 . 1 1 42 42 SER HB3 H 1 3.94 0.01 . 1 . . . . . . . . . 4276 1 333 . 1 1 42 42 SER CA C 13 58.48 0.05 . 1 . . . . . . . . . 4276 1 334 . 1 1 42 42 SER N N 15 108.24 0.05 . 1 . . . . . . . . . 4276 1 335 . 1 1 43 43 LYS H H 1 7.90 0.01 . 1 . . . . . . . . . 4276 1 336 . 1 1 43 43 LYS HA H 1 4.19 0.01 . 1 . . . . . . . . . 4276 1 337 . 1 1 43 43 LYS HB2 H 1 1.79 0.01 . 1 . . . . . . . . . 4276 1 338 . 1 1 43 43 LYS HB3 H 1 1.61 0.01 . 1 . . . . . . . . . 4276 1 339 . 1 1 43 43 LYS HG2 H 1 1.34 0.01 . 2 . . . . . . . . . 4276 1 340 . 1 1 43 43 LYS HG3 H 1 1.11 0.01 . 2 . . . . . . . . . 4276 1 341 . 1 1 43 43 LYS HE2 H 1 2.93 0.01 . 1 . . . . . . . . . 4276 1 342 . 1 1 43 43 LYS HE3 H 1 2.93 0.01 . 1 . . . . . . . . . 4276 1 343 . 1 1 43 43 LYS CA C 13 54.66 0.05 . 1 . . . . . . . . . 4276 1 344 . 1 1 43 43 LYS N N 15 120.07 0.05 . 1 . . . . . . . . . 4276 1 345 . 1 1 44 44 PHE H H 1 7.39 0.01 . 1 . . . . . . . . . 4276 1 346 . 1 1 44 44 PHE HA H 1 5.02 0.01 . 1 . . . . . . . . . 4276 1 347 . 1 1 44 44 PHE HB2 H 1 2.68 0.01 . 1 . . . . . . . . . 4276 1 348 . 1 1 44 44 PHE HB3 H 1 3.04 0.01 . 1 . . . . . . . . . 4276 1 349 . 1 1 44 44 PHE HD1 H 1 7.36 0.01 . 1 . . . . . . . . . 4276 1 350 . 1 1 44 44 PHE HD2 H 1 7.36 0.01 . 1 . . . . . . . . . 4276 1 351 . 1 1 44 44 PHE HE1 H 1 7.50 0.01 . 1 . . . . . . . . . 4276 1 352 . 1 1 44 44 PHE HE2 H 1 7.50 0.01 . 1 . . . . . . . . . 4276 1 353 . 1 1 44 44 PHE HZ H 1 7.19 0.01 . 1 . . . . . . . . . 4276 1 354 . 1 1 44 44 PHE CA C 13 53.34 0.05 . 1 . . . . . . . . . 4276 1 355 . 1 1 44 44 PHE N N 15 116.51 0.05 . 1 . . . . . . . . . 4276 1 356 . 1 1 45 45 PRO HA H 1 4.48 0.01 . 1 . . . . . . . . . 4276 1 357 . 1 1 45 45 PRO HB2 H 1 2.31 0.01 . 1 . . . . . . . . . 4276 1 358 . 1 1 45 45 PRO HB3 H 1 2.31 0.01 . 1 . . . . . . . . . 4276 1 359 . 1 1 45 45 PRO HG2 H 1 2.04 0.01 . 2 . . . . . . . . . 4276 1 360 . 1 1 45 45 PRO HG3 H 1 1.95 0.01 . 2 . . . . . . . . . 4276 1 361 . 1 1 45 45 PRO HD2 H 1 3.58 0.01 . 2 . . . . . . . . . 4276 1 362 . 1 1 45 45 PRO HD3 H 1 3.30 0.01 . 2 . . . . . . . . . 4276 1 363 . 1 1 45 45 PRO CA C 13 63.31 0.05 . 1 . . . . . . . . . 4276 1 364 . 1 1 46 46 ASN H H 1 8.57 0.01 . 1 . . . . . . . . . 4276 1 365 . 1 1 46 46 ASN HA H 1 4.83 0.01 . 1 . . . . . . . . . 4276 1 366 . 1 1 46 46 ASN HB2 H 1 2.97 0.01 . 1 . . . . . . . . . 4276 1 367 . 1 1 46 46 ASN HB3 H 1 2.97 0.01 . 1 . . . . . . . . . 4276 1 368 . 1 1 46 46 ASN HD21 H 1 7.60 0.01 . 1 . . . . . . . . . 4276 1 369 . 1 1 46 46 ASN HD22 H 1 7.02 0.01 . 1 . . . . . . . . . 4276 1 370 . 1 1 46 46 ASN CA C 13 51.54 0.05 . 1 . . . . . . . . . 4276 1 371 . 1 1 46 46 ASN N N 15 113.48 0.05 . 1 . . . . . . . . . 4276 1 372 . 1 1 46 46 ASN ND2 N 15 112.12 0.05 . 1 . . . . . . . . . 4276 1 373 . 1 1 47 47 LYS H H 1 7.62 0.01 . 1 . . . . . . . . . 4276 1 374 . 1 1 47 47 LYS HA H 1 4.52 0.01 . 1 . . . . . . . . . 4276 1 375 . 1 1 47 47 LYS HB2 H 1 1.87 0.01 . 2 . . . . . . . . . 4276 1 376 . 1 1 47 47 LYS HB3 H 1 1.82 0.01 . 2 . . . . . . . . . 4276 1 377 . 1 1 47 47 LYS HG2 H 1 1.56 0.01 . 2 . . . . . . . . . 4276 1 378 . 1 1 47 47 LYS HG3 H 1 1.48 0.01 . 2 . . . . . . . . . 4276 1 379 . 1 1 47 47 LYS HD2 H 1 1.71 0.01 . 1 . . . . . . . . . 4276 1 380 . 1 1 47 47 LYS HD3 H 1 1.71 0.01 . 1 . . . . . . . . . 4276 1 381 . 1 1 47 47 LYS HE2 H 1 3.17 0.01 . 2 . . . . . . . . . 4276 1 382 . 1 1 47 47 LYS HE3 H 1 3.06 0.01 . 2 . . . . . . . . . 4276 1 383 . 1 1 47 47 LYS CA C 13 52.39 0.05 . 1 . . . . . . . . . 4276 1 384 . 1 1 47 47 LYS N N 15 115.84 0.05 . 1 . . . . . . . . . 4276 1 385 . 1 1 48 48 ASN H H 1 8.01 0.01 . 1 . . . . . . . . . 4276 1 386 . 1 1 48 48 ASN HA H 1 4.33 0.01 . 1 . . . . . . . . . 4276 1 387 . 1 1 48 48 ASN HB2 H 1 3.11 0.01 . 1 . . . . . . . . . 4276 1 388 . 1 1 48 48 ASN HB3 H 1 2.80 0.01 . 1 . . . . . . . . . 4276 1 389 . 1 1 48 48 ASN HD21 H 1 7.81 0.01 . 1 . . . . . . . . . 4276 1 390 . 1 1 48 48 ASN HD22 H 1 6.87 0.01 . 1 . . . . . . . . . 4276 1 391 . 1 1 48 48 ASN CA C 13 51.94 0.05 . 1 . . . . . . . . . 4276 1 392 . 1 1 48 48 ASN N N 15 115.03 0.05 . 1 . . . . . . . . . 4276 1 393 . 1 1 48 48 ASN ND2 N 15 112.91 0.05 . 1 . . . . . . . . . 4276 1 394 . 1 1 49 49 LEU H H 1 8.72 0.01 . 1 . . . . . . . . . 4276 1 395 . 1 1 49 49 LEU HA H 1 3.46 0.01 . 1 . . . . . . . . . 4276 1 396 . 1 1 49 49 LEU HB2 H 1 1.65 0.01 . 1 . . . . . . . . . 4276 1 397 . 1 1 49 49 LEU HB3 H 1 0.49 0.01 . 1 . . . . . . . . . 4276 1 398 . 1 1 49 49 LEU HG H 1 1.04 0.01 . 1 . . . . . . . . . 4276 1 399 . 1 1 49 49 LEU HD11 H 1 -0.85 0.01 . 2 . . . . . . . . . 4276 1 400 . 1 1 49 49 LEU HD12 H 1 -0.85 0.01 . 2 . . . . . . . . . 4276 1 401 . 1 1 49 49 LEU HD13 H 1 -0.85 0.01 . 2 . . . . . . . . . 4276 1 402 . 1 1 49 49 LEU HD21 H 1 0.48 0.01 . 2 . . . . . . . . . 4276 1 403 . 1 1 49 49 LEU HD22 H 1 0.48 0.01 . 2 . . . . . . . . . 4276 1 404 . 1 1 49 49 LEU HD23 H 1 0.48 0.01 . 2 . . . . . . . . . 4276 1 405 . 1 1 49 49 LEU CA C 13 52.32 0.05 . 1 . . . . . . . . . 4276 1 406 . 1 1 49 49 LEU N N 15 120.83 0.05 . 1 . . . . . . . . . 4276 1 407 . 1 1 50 50 LYS H H 1 6.99 0.01 . 1 . . . . . . . . . 4276 1 408 . 1 1 50 50 LYS HA H 1 4.36 0.01 . 1 . . . . . . . . . 4276 1 409 . 1 1 50 50 LYS HB2 H 1 1.79 0.01 . 1 . . . . . . . . . 4276 1 410 . 1 1 50 50 LYS HB3 H 1 1.69 0.01 . 1 . . . . . . . . . 4276 1 411 . 1 1 50 50 LYS HG2 H 1 1.41 0.01 . 2 . . . . . . . . . 4276 1 412 . 1 1 50 50 LYS HG3 H 1 1.33 0.01 . 2 . . . . . . . . . 4276 1 413 . 1 1 50 50 LYS HE2 H 1 3.02 0.01 . 1 . . . . . . . . . 4276 1 414 . 1 1 50 50 LYS HE3 H 1 3.02 0.01 . 1 . . . . . . . . . 4276 1 415 . 1 1 50 50 LYS CA C 13 52.87 0.05 . 1 . . . . . . . . . 4276 1 416 . 1 1 50 50 LYS N N 15 123.56 0.05 . 1 . . . . . . . . . 4276 1 417 . 1 1 51 51 LYS H H 1 8.72 0.01 . 1 . . . . . . . . . 4276 1 418 . 1 1 51 51 LYS HA H 1 3.75 0.01 . 1 . . . . . . . . . 4276 1 419 . 1 1 51 51 LYS HB2 H 1 0.83 0.01 . 1 . . . . . . . . . 4276 1 420 . 1 1 51 51 LYS HB3 H 1 1.14 0.01 . 1 . . . . . . . . . 4276 1 421 . 1 1 51 51 LYS HG2 H 1 1.41 0.01 . 2 . . . . . . . . . 4276 1 422 . 1 1 51 51 LYS HG3 H 1 1.29 0.01 . 2 . . . . . . . . . 4276 1 423 . 1 1 51 51 LYS HD2 H 1 1.67 0.01 . 1 . . . . . . . . . 4276 1 424 . 1 1 51 51 LYS HD3 H 1 1.67 0.01 . 1 . . . . . . . . . 4276 1 425 . 1 1 51 51 LYS HE2 H 1 3.02 0.01 . 1 . . . . . . . . . 4276 1 426 . 1 1 51 51 LYS HE3 H 1 3.02 0.01 . 1 . . . . . . . . . 4276 1 427 . 1 1 51 51 LYS CA C 13 54.46 0.05 . 1 . . . . . . . . . 4276 1 428 . 1 1 51 51 LYS N N 15 117.85 0.05 . 1 . . . . . . . . . 4276 1 429 . 1 1 52 52 ASN H H 1 7.60 0.01 . 1 . . . . . . . . . 4276 1 430 . 1 1 52 52 ASN HA H 1 4.67 0.01 . 1 . . . . . . . . . 4276 1 431 . 1 1 52 52 ASN HB2 H 1 2.46 0.01 . 2 . . . . . . . . . 4276 1 432 . 1 1 52 52 ASN HB3 H 1 1.92 0.01 . 2 . . . . . . . . . 4276 1 433 . 1 1 52 52 ASN HD21 H 1 7.71 0.01 . 1 . . . . . . . . . 4276 1 434 . 1 1 52 52 ASN HD22 H 1 7.12 0.01 . 1 . . . . . . . . . 4276 1 435 . 1 1 52 52 ASN CA C 13 49.15 0.05 . 1 . . . . . . . . . 4276 1 436 . 1 1 52 52 ASN N N 15 122.97 0.05 . 1 . . . . . . . . . 4276 1 437 . 1 1 52 52 ASN ND2 N 15 110.13 0.05 . 1 . . . . . . . . . 4276 1 438 . 1 1 53 53 TYR H H 1 7.58 0.01 . 1 . . . . . . . . . 4276 1 439 . 1 1 53 53 TYR HA H 1 4.91 0.01 . 1 . . . . . . . . . 4276 1 440 . 1 1 53 53 TYR HB2 H 1 2.84 0.01 . 1 . . . . . . . . . 4276 1 441 . 1 1 53 53 TYR HB3 H 1 3.34 0.01 . 1 . . . . . . . . . 4276 1 442 . 1 1 53 53 TYR HD1 H 1 6.92 0.01 . 1 . . . . . . . . . 4276 1 443 . 1 1 53 53 TYR HD2 H 1 6.92 0.01 . 1 . . . . . . . . . 4276 1 444 . 1 1 53 53 TYR HE1 H 1 6.81 0.01 . 1 . . . . . . . . . 4276 1 445 . 1 1 53 53 TYR HE2 H 1 6.81 0.01 . 1 . . . . . . . . . 4276 1 446 . 1 1 53 53 TYR CA C 13 52.43 0.05 . 1 . . . . . . . . . 4276 1 447 . 1 1 53 53 TYR N N 15 114.63 0.05 . 1 . . . . . . . . . 4276 1 448 . 1 1 54 54 CYS H H 1 9.11 0.01 . 1 . . . . . . . . . 4276 1 449 . 1 1 54 54 CYS HA H 1 4.50 0.01 . 1 . . . . . . . . . 4276 1 450 . 1 1 54 54 CYS HB2 H 1 3.40 0.01 . 1 . . . . . . . . . 4276 1 451 . 1 1 54 54 CYS HB3 H 1 2.43 0.01 . 1 . . . . . . . . . 4276 1 452 . 1 1 54 54 CYS CA C 13 57.87 0.05 . 1 . . . . . . . . . 4276 1 453 . 1 1 54 54 CYS N N 15 118.70 0.05 . 1 . . . . . . . . . 4276 1 454 . 1 1 55 55 ARG H H 1 9.33 0.01 . 1 . . . . . . . . . 4276 1 455 . 1 1 55 55 ARG HA H 1 4.94 0.01 . 1 . . . . . . . . . 4276 1 456 . 1 1 55 55 ARG HB2 H 1 1.28 0.01 . 1 . . . . . . . . . 4276 1 457 . 1 1 55 55 ARG HB3 H 1 1.50 0.01 . 1 . . . . . . . . . 4276 1 458 . 1 1 55 55 ARG HG2 H 1 1.94 0.01 . 1 . . . . . . . . . 4276 1 459 . 1 1 55 55 ARG HG3 H 1 1.94 0.01 . 1 . . . . . . . . . 4276 1 460 . 1 1 55 55 ARG HD2 H 1 3.71 0.01 . 2 . . . . . . . . . 4276 1 461 . 1 1 55 55 ARG HD3 H 1 3.09 0.01 . 2 . . . . . . . . . 4276 1 462 . 1 1 55 55 ARG HE H 1 7.89 0.01 . 1 . . . . . . . . . 4276 1 463 . 1 1 55 55 ARG CA C 13 51.28 0.05 . 1 . . . . . . . . . 4276 1 464 . 1 1 55 55 ARG N N 15 123.18 0.05 . 1 . . . . . . . . . 4276 1 465 . 1 1 55 55 ARG NE N 15 88.29 0.05 . 1 . . . . . . . . . 4276 1 466 . 1 1 56 56 ASN H H 1 8.79 0.01 . 1 . . . . . . . . . 4276 1 467 . 1 1 56 56 ASN HA H 1 5.38 0.01 . 1 . . . . . . . . . 4276 1 468 . 1 1 56 56 ASN HB2 H 1 3.14 0.01 . 1 . . . . . . . . . 4276 1 469 . 1 1 56 56 ASN HB3 H 1 1.89 0.01 . 1 . . . . . . . . . 4276 1 470 . 1 1 56 56 ASN HD21 H 1 6.81 0.01 . 1 . . . . . . . . . 4276 1 471 . 1 1 56 56 ASN HD22 H 1 6.99 0.01 . 1 . . . . . . . . . 4276 1 472 . 1 1 56 56 ASN CA C 13 46.84 0.05 . 1 . . . . . . . . . 4276 1 473 . 1 1 56 56 ASN N N 15 113.15 0.05 . 1 . . . . . . . . . 4276 1 474 . 1 1 56 56 ASN ND2 N 15 104.56 0.05 . 1 . . . . . . . . . 4276 1 475 . 1 1 57 57 PRO HA H 1 4.55 0.01 . 1 . . . . . . . . . 4276 1 476 . 1 1 57 57 PRO HB2 H 1 1.65 0.01 . 1 . . . . . . . . . 4276 1 477 . 1 1 57 57 PRO HB3 H 1 1.77 0.01 . 1 . . . . . . . . . 4276 1 478 . 1 1 57 57 PRO HG2 H 1 1.48 0.01 . 2 . . . . . . . . . 4276 1 479 . 1 1 57 57 PRO HG3 H 1 1.00 0.01 . 2 . . . . . . . . . 4276 1 480 . 1 1 57 57 PRO HD2 H 1 3.63 0.01 . 2 . . . . . . . . . 4276 1 481 . 1 1 57 57 PRO HD3 H 1 2.43 0.01 . 2 . . . . . . . . . 4276 1 482 . 1 1 57 57 PRO CA C 13 61.49 0.05 . 1 . . . . . . . . . 4276 1 483 . 1 1 58 58 ASP H H 1 8.92 0.01 . 1 . . . . . . . . . 4276 1 484 . 1 1 58 58 ASP HA H 1 4.80 0.01 . 1 . . . . . . . . . 4276 1 485 . 1 1 58 58 ASP HB2 H 1 3.08 0.01 . 1 . . . . . . . . . 4276 1 486 . 1 1 58 58 ASP HB3 H 1 2.48 0.01 . 1 . . . . . . . . . 4276 1 487 . 1 1 58 58 ASP CA C 13 51.16 0.05 . 1 . . . . . . . . . 4276 1 488 . 1 1 58 58 ASP N N 15 120.48 0.05 . 1 . . . . . . . . . 4276 1 489 . 1 1 59 59 ARG H H 1 8.53 0.01 . 1 . . . . . . . . . 4276 1 490 . 1 1 59 59 ARG HA H 1 3.77 0.01 . 1 . . . . . . . . . 4276 1 491 . 1 1 59 59 ARG HB2 H 1 1.98 0.01 . 2 . . . . . . . . . 4276 1 492 . 1 1 59 59 ARG HB3 H 1 1.92 0.01 . 2 . . . . . . . . . 4276 1 493 . 1 1 59 59 ARG HG2 H 1 1.54 0.01 . 1 . . . . . . . . . 4276 1 494 . 1 1 59 59 ARG HG3 H 1 1.54 0.01 . 1 . . . . . . . . . 4276 1 495 . 1 1 59 59 ARG HD2 H 1 3.19 0.01 . 1 . . . . . . . . . 4276 1 496 . 1 1 59 59 ARG HD3 H 1 3.19 0.01 . 1 . . . . . . . . . 4276 1 497 . 1 1 59 59 ARG HE H 1 7.22 0.01 . 1 . . . . . . . . . 4276 1 498 . 1 1 59 59 ARG CA C 13 55.57 0.05 . 1 . . . . . . . . . 4276 1 499 . 1 1 59 59 ARG N N 15 117.52 0.05 . 1 . . . . . . . . . 4276 1 500 . 1 1 59 59 ARG NE N 15 85.11 0.05 . 1 . . . . . . . . . 4276 1 501 . 1 1 60 60 GLU H H 1 9.26 0.01 . 1 . . . . . . . . . 4276 1 502 . 1 1 60 60 GLU HA H 1 4.16 0.01 . 1 . . . . . . . . . 4276 1 503 . 1 1 60 60 GLU HB2 H 1 2.24 0.01 . 1 . . . . . . . . . 4276 1 504 . 1 1 60 60 GLU HB3 H 1 2.24 0.01 . 1 . . . . . . . . . 4276 1 505 . 1 1 60 60 GLU HG2 H 1 2.59 0.01 . 1 . . . . . . . . . 4276 1 506 . 1 1 60 60 GLU HG3 H 1 2.59 0.01 . 1 . . . . . . . . . 4276 1 507 . 1 1 60 60 GLU CA C 13 52.91 0.05 . 1 . . . . . . . . . 4276 1 508 . 1 1 60 60 GLU N N 15 120.71 0.05 . 1 . . . . . . . . . 4276 1 509 . 1 1 61 61 LEU H H 1 9.59 0.01 . 1 . . . . . . . . . 4276 1 510 . 1 1 61 61 LEU HA H 1 4.06 0.01 . 1 . . . . . . . . . 4276 1 511 . 1 1 61 61 LEU HB2 H 1 1.69 0.01 . 1 . . . . . . . . . 4276 1 512 . 1 1 61 61 LEU HB3 H 1 1.77 0.01 . 1 . . . . . . . . . 4276 1 513 . 1 1 61 61 LEU HG H 1 1.87 0.01 . 1 . . . . . . . . . 4276 1 514 . 1 1 61 61 LEU HD11 H 1 0.97 0.01 . 2 . . . . . . . . . 4276 1 515 . 1 1 61 61 LEU HD12 H 1 0.97 0.01 . 2 . . . . . . . . . 4276 1 516 . 1 1 61 61 LEU HD13 H 1 0.97 0.01 . 2 . . . . . . . . . 4276 1 517 . 1 1 61 61 LEU HD21 H 1 1.02 0.01 . 2 . . . . . . . . . 4276 1 518 . 1 1 61 61 LEU HD22 H 1 1.02 0.01 . 2 . . . . . . . . . 4276 1 519 . 1 1 61 61 LEU HD23 H 1 1.02 0.01 . 2 . . . . . . . . . 4276 1 520 . 1 1 61 61 LEU CA C 13 56.50 0.05 . 1 . . . . . . . . . 4276 1 521 . 1 1 61 61 LEU N N 15 124.01 0.05 . 1 . . . . . . . . . 4276 1 522 . 1 1 62 62 ARG H H 1 7.46 0.01 . 1 . . . . . . . . . 4276 1 523 . 1 1 62 62 ARG HA H 1 4.92 0.01 . 1 . . . . . . . . . 4276 1 524 . 1 1 62 62 ARG HB2 H 1 2.18 0.01 . 1 . . . . . . . . . 4276 1 525 . 1 1 62 62 ARG HB3 H 1 1.83 0.01 . 1 . . . . . . . . . 4276 1 526 . 1 1 62 62 ARG HG2 H 1 1.65 0.01 . 1 . . . . . . . . . 4276 1 527 . 1 1 62 62 ARG HG3 H 1 1.65 0.01 . 1 . . . . . . . . . 4276 1 528 . 1 1 62 62 ARG HD2 H 1 3.35 0.01 . 1 . . . . . . . . . 4276 1 529 . 1 1 62 62 ARG HD3 H 1 3.35 0.01 . 1 . . . . . . . . . 4276 1 530 . 1 1 62 62 ARG HE H 1 7.35 0.01 . 1 . . . . . . . . . 4276 1 531 . 1 1 62 62 ARG CA C 13 51.69 0.05 . 1 . . . . . . . . . 4276 1 532 . 1 1 62 62 ARG N N 15 108.81 0.05 . 1 . . . . . . . . . 4276 1 533 . 1 1 62 62 ARG NE N 15 84.80 0.05 . 1 . . . . . . . . . 4276 1 534 . 1 1 63 63 PRO HA H 1 4.15 0.01 . 1 . . . . . . . . . 4276 1 535 . 1 1 63 63 PRO HB2 H 1 1.40 0.01 . 1 . . . . . . . . . 4276 1 536 . 1 1 63 63 PRO HB3 H 1 1.78 0.01 . 1 . . . . . . . . . 4276 1 537 . 1 1 63 63 PRO HG2 H 1 2.03 0.01 . 2 . . . . . . . . . 4276 1 538 . 1 1 63 63 PRO HG3 H 1 1.63 0.01 . 2 . . . . . . . . . 4276 1 539 . 1 1 63 63 PRO HD2 H 1 4.07 0.01 . 2 . . . . . . . . . 4276 1 540 . 1 1 63 63 PRO HD3 H 1 3.22 0.01 . 2 . . . . . . . . . 4276 1 541 . 1 1 63 63 PRO CA C 13 61.58 0.05 . 1 . . . . . . . . . 4276 1 542 . 1 1 64 64 TRP H H 1 8.81 0.01 . 1 . . . . . . . . . 4276 1 543 . 1 1 64 64 TRP HA H 1 5.51 0.01 . 1 . . . . . . . . . 4276 1 544 . 1 1 64 64 TRP HB2 H 1 3.65 0.01 . 1 . . . . . . . . . 4276 1 545 . 1 1 64 64 TRP HB3 H 1 3.40 0.01 . 1 . . . . . . . . . 4276 1 546 . 1 1 64 64 TRP HD1 H 1 7.44 0.01 . 1 . . . . . . . . . 4276 1 547 . 1 1 64 64 TRP HE1 H 1 11.01 0.01 . 1 . . . . . . . . . 4276 1 548 . 1 1 64 64 TRP HE3 H 1 6.92 0.01 . 1 . . . . . . . . . 4276 1 549 . 1 1 64 64 TRP HZ2 H 1 6.54 0.01 . 1 . . . . . . . . . 4276 1 550 . 1 1 64 64 TRP HZ3 H 1 4.90 0.01 . 1 . . . . . . . . . 4276 1 551 . 1 1 64 64 TRP HH2 H 1 6.00 0.01 . 1 . . . . . . . . . 4276 1 552 . 1 1 64 64 TRP CA C 13 53.96 0.05 . 1 . . . . . . . . . 4276 1 553 . 1 1 64 64 TRP N N 15 119.20 0.05 . 1 . . . . . . . . . 4276 1 554 . 1 1 64 64 TRP NE1 N 15 129.39 0.05 . 1 . . . . . . . . . 4276 1 555 . 1 1 65 65 CYS H H 1 8.40 0.01 . 1 . . . . . . . . . 4276 1 556 . 1 1 65 65 CYS HA H 1 4.39 0.01 . 1 . . . . . . . . . 4276 1 557 . 1 1 65 65 CYS HB2 H 1 3.43 0.01 . 1 . . . . . . . . . 4276 1 558 . 1 1 65 65 CYS HB3 H 1 2.91 0.01 . 1 . . . . . . . . . 4276 1 559 . 1 1 65 65 CYS CA C 13 53.74 0.05 . 1 . . . . . . . . . 4276 1 560 . 1 1 65 65 CYS N N 15 109.38 0.05 . 1 . . . . . . . . . 4276 1 561 . 1 1 66 66 PHE H H 1 8.06 0.01 . 1 . . . . . . . . . 4276 1 562 . 1 1 66 66 PHE HA H 1 5.42 0.01 . 1 . . . . . . . . . 4276 1 563 . 1 1 66 66 PHE HB2 H 1 2.39 0.01 . 1 . . . . . . . . . 4276 1 564 . 1 1 66 66 PHE HB3 H 1 2.94 0.01 . 1 . . . . . . . . . 4276 1 565 . 1 1 66 66 PHE HD1 H 1 6.93 0.01 . 1 . . . . . . . . . 4276 1 566 . 1 1 66 66 PHE HD2 H 1 6.93 0.01 . 1 . . . . . . . . . 4276 1 567 . 1 1 66 66 PHE HE1 H 1 7.13 0.01 . 1 . . . . . . . . . 4276 1 568 . 1 1 66 66 PHE HE2 H 1 7.13 0.01 . 1 . . . . . . . . . 4276 1 569 . 1 1 66 66 PHE HZ H 1 7.58 0.01 . 1 . . . . . . . . . 4276 1 570 . 1 1 66 66 PHE CA C 13 57.51 0.05 . 1 . . . . . . . . . 4276 1 571 . 1 1 66 66 PHE N N 15 120.16 0.05 . 1 . . . . . . . . . 4276 1 572 . 1 1 67 67 THR H H 1 7.84 0.01 . 1 . . . . . . . . . 4276 1 573 . 1 1 67 67 THR HA H 1 5.46 0.01 . 1 . . . . . . . . . 4276 1 574 . 1 1 67 67 THR HB H 1 4.34 0.01 . 1 . . . . . . . . . 4276 1 575 . 1 1 67 67 THR HG1 H 1 6.12 0.01 . 1 . . . . . . . . . 4276 1 576 . 1 1 67 67 THR HG21 H 1 1.01 0.01 . 1 . . . . . . . . . 4276 1 577 . 1 1 67 67 THR HG22 H 1 1.01 0.01 . 1 . . . . . . . . . 4276 1 578 . 1 1 67 67 THR HG23 H 1 1.01 0.01 . 1 . . . . . . . . . 4276 1 579 . 1 1 67 67 THR CA C 13 59.31 0.05 . 1 . . . . . . . . . 4276 1 580 . 1 1 67 67 THR N N 15 111.41 0.05 . 1 . . . . . . . . . 4276 1 581 . 1 1 68 68 THR H H 1 8.15 0.01 . 1 . . . . . . . . . 4276 1 582 . 1 1 68 68 THR HA H 1 4.05 0.01 . 1 . . . . . . . . . 4276 1 583 . 1 1 68 68 THR HB H 1 4.56 0.01 . 1 . . . . . . . . . 4276 1 584 . 1 1 68 68 THR HG21 H 1 1.17 0.01 . 1 . . . . . . . . . 4276 1 585 . 1 1 68 68 THR HG22 H 1 1.17 0.01 . 1 . . . . . . . . . 4276 1 586 . 1 1 68 68 THR HG23 H 1 1.17 0.01 . 1 . . . . . . . . . 4276 1 587 . 1 1 68 68 THR CA C 13 60.61 0.05 . 1 . . . . . . . . . 4276 1 588 . 1 1 68 68 THR N N 15 104.68 0.05 . 1 . . . . . . . . . 4276 1 589 . 1 1 69 69 ASP H H 1 8.95 0.01 . 1 . . . . . . . . . 4276 1 590 . 1 1 69 69 ASP HA H 1 4.97 0.01 . 1 . . . . . . . . . 4276 1 591 . 1 1 69 69 ASP HB2 H 1 2.63 0.01 . 1 . . . . . . . . . 4276 1 592 . 1 1 69 69 ASP HB3 H 1 3.04 0.01 . 1 . . . . . . . . . 4276 1 593 . 1 1 69 69 ASP CA C 13 49.39 0.05 . 1 . . . . . . . . . 4276 1 594 . 1 1 69 69 ASP N N 15 125.24 0.05 . 1 . . . . . . . . . 4276 1 595 . 1 1 70 70 PRO HA H 1 3.95 0.01 . 1 . . . . . . . . . 4276 1 596 . 1 1 70 70 PRO HB2 H 1 1.93 0.01 . 1 . . . . . . . . . 4276 1 597 . 1 1 70 70 PRO HB3 H 1 2.33 0.01 . 1 . . . . . . . . . 4276 1 598 . 1 1 70 70 PRO HG2 H 1 2.06 0.01 . 2 . . . . . . . . . 4276 1 599 . 1 1 70 70 PRO HG3 H 1 1.93 0.01 . 2 . . . . . . . . . 4276 1 600 . 1 1 70 70 PRO HD2 H 1 4.15 0.01 . 2 . . . . . . . . . 4276 1 601 . 1 1 70 70 PRO HD3 H 1 3.96 0.01 . 2 . . . . . . . . . 4276 1 602 . 1 1 70 70 PRO CA C 13 62.84 0.05 . 1 . . . . . . . . . 4276 1 603 . 1 1 71 71 ASN H H 1 8.93 0.01 . 1 . . . . . . . . . 4276 1 604 . 1 1 71 71 ASN HA H 1 4.85 0.01 . 1 . . . . . . . . . 4276 1 605 . 1 1 71 71 ASN HB2 H 1 2.75 0.01 . 1 . . . . . . . . . 4276 1 606 . 1 1 71 71 ASN HB3 H 1 2.90 0.01 . 1 . . . . . . . . . 4276 1 607 . 1 1 71 71 ASN HD21 H 1 7.95 0.01 . 1 . . . . . . . . . 4276 1 608 . 1 1 71 71 ASN HD22 H 1 6.98 0.01 . 1 . . . . . . . . . 4276 1 609 . 1 1 71 71 ASN CA C 13 51.58 0.05 . 1 . . . . . . . . . 4276 1 610 . 1 1 71 71 ASN N N 15 113.48 0.05 . 1 . . . . . . . . . 4276 1 611 . 1 1 71 71 ASN ND2 N 15 114.49 0.05 . 1 . . . . . . . . . 4276 1 612 . 1 1 72 72 LYS H H 1 7.84 0.01 . 1 . . . . . . . . . 4276 1 613 . 1 1 72 72 LYS HA H 1 4.55 0.01 . 1 . . . . . . . . . 4276 1 614 . 1 1 72 72 LYS HB2 H 1 1.41 0.01 . 1 . . . . . . . . . 4276 1 615 . 1 1 72 72 LYS HB3 H 1 1.76 0.01 . 1 . . . . . . . . . 4276 1 616 . 1 1 72 72 LYS HG2 H 1 1.10 0.01 . 2 . . . . . . . . . 4276 1 617 . 1 1 72 72 LYS HG3 H 1 1.02 0.01 . 2 . . . . . . . . . 4276 1 618 . 1 1 72 72 LYS HD2 H 1 1.54 0.01 . 1 . . . . . . . . . 4276 1 619 . 1 1 72 72 LYS HD3 H 1 1.54 0.01 . 1 . . . . . . . . . 4276 1 620 . 1 1 72 72 LYS HE2 H 1 2.84 0.01 . 1 . . . . . . . . . 4276 1 621 . 1 1 72 72 LYS HE3 H 1 2.84 0.01 . 1 . . . . . . . . . 4276 1 622 . 1 1 72 72 LYS CA C 13 52.52 0.05 . 1 . . . . . . . . . 4276 1 623 . 1 1 72 72 LYS N N 15 121.88 0.05 . 1 . . . . . . . . . 4276 1 624 . 1 1 73 73 ARG H H 1 8.76 0.01 . 1 . . . . . . . . . 4276 1 625 . 1 1 73 73 ARG HA H 1 2.18 0.01 . 1 . . . . . . . . . 4276 1 626 . 1 1 73 73 ARG HB2 H 1 1.97 0.01 . 2 . . . . . . . . . 4276 1 627 . 1 1 73 73 ARG HB3 H 1 1.77 0.01 . 2 . . . . . . . . . 4276 1 628 . 1 1 73 73 ARG HG2 H 1 1.52 0.01 . 1 . . . . . . . . . 4276 1 629 . 1 1 73 73 ARG HG3 H 1 1.52 0.01 . 1 . . . . . . . . . 4276 1 630 . 1 1 73 73 ARG HD2 H 1 3.57 0.01 . 2 . . . . . . . . . 4276 1 631 . 1 1 73 73 ARG HD3 H 1 3.38 0.01 . 2 . . . . . . . . . 4276 1 632 . 1 1 73 73 ARG HE H 1 8.94 0.01 . 1 . . . . . . . . . 4276 1 633 . 1 1 73 73 ARG CA C 13 58.57 0.05 . 1 . . . . . . . . . 4276 1 634 . 1 1 73 73 ARG N N 15 128.12 0.05 . 1 . . . . . . . . . 4276 1 635 . 1 1 73 73 ARG NE N 15 85.88 0.05 . 1 . . . . . . . . . 4276 1 636 . 1 1 74 74 TRP H H 1 7.45 0.01 . 1 . . . . . . . . . 4276 1 637 . 1 1 74 74 TRP HA H 1 5.41 0.01 . 1 . . . . . . . . . 4276 1 638 . 1 1 74 74 TRP HB2 H 1 3.01 0.01 . 1 . . . . . . . . . 4276 1 639 . 1 1 74 74 TRP HB3 H 1 2.58 0.01 . 1 . . . . . . . . . 4276 1 640 . 1 1 74 74 TRP HD1 H 1 6.80 0.01 . 1 . . . . . . . . . 4276 1 641 . 1 1 74 74 TRP HE1 H 1 10.02 0.01 . 1 . . . . . . . . . 4276 1 642 . 1 1 74 74 TRP HE3 H 1 6.97 0.01 . 1 . . . . . . . . . 4276 1 643 . 1 1 74 74 TRP HZ2 H 1 7.27 0.01 . 1 . . . . . . . . . 4276 1 644 . 1 1 74 74 TRP HZ3 H 1 6.43 0.01 . 1 . . . . . . . . . 4276 1 645 . 1 1 74 74 TRP HH2 H 1 6.84 0.01 . 1 . . . . . . . . . 4276 1 646 . 1 1 74 74 TRP CA C 13 53.15 0.05 . 1 . . . . . . . . . 4276 1 647 . 1 1 74 74 TRP N N 15 109.12 0.05 . 1 . . . . . . . . . 4276 1 648 . 1 1 74 74 TRP NE1 N 15 128.99 0.05 . 1 . . . . . . . . . 4276 1 649 . 1 1 75 75 GLU H H 1 8.64 0.01 . 1 . . . . . . . . . 4276 1 650 . 1 1 75 75 GLU HA H 1 3.66 0.01 . 1 . . . . . . . . . 4276 1 651 . 1 1 75 75 GLU HB2 H 1 1.85 0.01 . 2 . . . . . . . . . 4276 1 652 . 1 1 75 75 GLU HB3 H 1 1.69 0.01 . 2 . . . . . . . . . 4276 1 653 . 1 1 75 75 GLU HG2 H 1 2.88 0.01 . 2 . . . . . . . . . 4276 1 654 . 1 1 75 75 GLU HG3 H 1 2.20 0.01 . 2 . . . . . . . . . 4276 1 655 . 1 1 75 75 GLU CA C 13 53.94 0.05 . 1 . . . . . . . . . 4276 1 656 . 1 1 75 75 GLU N N 15 118.86 0.05 . 1 . . . . . . . . . 4276 1 657 . 1 1 76 76 LEU H H 1 7.50 0.01 . 1 . . . . . . . . . 4276 1 658 . 1 1 76 76 LEU HA H 1 4.56 0.01 . 1 . . . . . . . . . 4276 1 659 . 1 1 76 76 LEU HB2 H 1 1.83 0.01 . 1 . . . . . . . . . 4276 1 660 . 1 1 76 76 LEU HB3 H 1 1.51 0.01 . 1 . . . . . . . . . 4276 1 661 . 1 1 76 76 LEU HG H 1 1.94 0.01 . 1 . . . . . . . . . 4276 1 662 . 1 1 76 76 LEU HD11 H 1 0.96 0.01 . 2 . . . . . . . . . 4276 1 663 . 1 1 76 76 LEU HD12 H 1 0.96 0.01 . 2 . . . . . . . . . 4276 1 664 . 1 1 76 76 LEU HD13 H 1 0.96 0.01 . 2 . . . . . . . . . 4276 1 665 . 1 1 76 76 LEU HD21 H 1 1.20 0.01 . 2 . . . . . . . . . 4276 1 666 . 1 1 76 76 LEU HD22 H 1 1.20 0.01 . 2 . . . . . . . . . 4276 1 667 . 1 1 76 76 LEU HD23 H 1 1.20 0.01 . 2 . . . . . . . . . 4276 1 668 . 1 1 76 76 LEU CA C 13 53.97 0.05 . 1 . . . . . . . . . 4276 1 669 . 1 1 76 76 LEU N N 15 119.94 0.05 . 1 . . . . . . . . . 4276 1 670 . 1 1 77 77 CYS H H 1 9.27 0.01 . 1 . . . . . . . . . 4276 1 671 . 1 1 77 77 CYS HA H 1 4.70 0.01 . 1 . . . . . . . . . 4276 1 672 . 1 1 77 77 CYS HB2 H 1 3.17 0.01 . 1 . . . . . . . . . 4276 1 673 . 1 1 77 77 CYS HB3 H 1 2.93 0.01 . 1 . . . . . . . . . 4276 1 674 . 1 1 77 77 CYS CA C 13 52.95 0.05 . 1 . . . . . . . . . 4276 1 675 . 1 1 77 77 CYS N N 15 117.32 0.05 . 1 . . . . . . . . . 4276 1 676 . 1 1 78 78 ASP H H 1 9.53 0.01 . 1 . . . . . . . . . 4276 1 677 . 1 1 78 78 ASP HA H 1 4.75 0.01 . 1 . . . . . . . . . 4276 1 678 . 1 1 78 78 ASP HB2 H 1 2.29 0.01 . 1 . . . . . . . . . 4276 1 679 . 1 1 78 78 ASP HB3 H 1 2.77 0.01 . 1 . . . . . . . . . 4276 1 680 . 1 1 78 78 ASP CA C 13 51.26 0.05 . 1 . . . . . . . . . 4276 1 681 . 1 1 78 78 ASP N N 15 123.56 0.05 . 1 . . . . . . . . . 4276 1 682 . 1 1 79 79 ILE H H 1 7.02 0.01 . 1 . . . . . . . . . 4276 1 683 . 1 1 79 79 ILE HA H 1 4.40 0.01 . 1 . . . . . . . . . 4276 1 684 . 1 1 79 79 ILE HB H 1 1.75 0.01 . 1 . . . . . . . . . 4276 1 685 . 1 1 79 79 ILE HG12 H 1 1.10 0.01 . 2 . . . . . . . . . 4276 1 686 . 1 1 79 79 ILE HG13 H 1 0.72 0.01 . 2 . . . . . . . . . 4276 1 687 . 1 1 79 79 ILE HG21 H 1 0.45 0.01 . 1 . . . . . . . . . 4276 1 688 . 1 1 79 79 ILE HG22 H 1 0.45 0.01 . 1 . . . . . . . . . 4276 1 689 . 1 1 79 79 ILE HG23 H 1 0.45 0.01 . 1 . . . . . . . . . 4276 1 690 . 1 1 79 79 ILE HD11 H 1 0.37 0.01 . 1 . . . . . . . . . 4276 1 691 . 1 1 79 79 ILE HD12 H 1 0.37 0.01 . 1 . . . . . . . . . 4276 1 692 . 1 1 79 79 ILE HD13 H 1 0.37 0.01 . 1 . . . . . . . . . 4276 1 693 . 1 1 79 79 ILE CA C 13 53.93 0.05 . 1 . . . . . . . . . 4276 1 694 . 1 1 79 79 ILE N N 15 123.56 0.05 . 1 . . . . . . . . . 4276 1 695 . 1 1 80 80 PRO HA H 1 4.40 0.01 . 1 . . . . . . . . . 4276 1 696 . 1 1 80 80 PRO HB2 H 1 1.85 0.01 . 1 . . . . . . . . . 4276 1 697 . 1 1 80 80 PRO HB3 H 1 2.32 0.01 . 1 . . . . . . . . . 4276 1 698 . 1 1 80 80 PRO HG2 H 1 2.12 0.01 . 2 . . . . . . . . . 4276 1 699 . 1 1 80 80 PRO HG3 H 1 2.01 0.01 . 2 . . . . . . . . . 4276 1 700 . 1 1 80 80 PRO HD2 H 1 3.79 0.01 . 2 . . . . . . . . . 4276 1 701 . 1 1 80 80 PRO HD3 H 1 3.58 0.01 . 2 . . . . . . . . . 4276 1 702 . 1 1 80 80 PRO CA C 13 60.86 0.05 . 1 . . . . . . . . . 4276 1 703 . 1 1 81 81 ARG H H 1 8.62 0.01 . 1 . . . . . . . . . 4276 1 704 . 1 1 81 81 ARG HA H 1 4.64 0.01 . 1 . . . . . . . . . 4276 1 705 . 1 1 81 81 ARG HB2 H 1 1.86 0.01 . 2 . . . . . . . . . 4276 1 706 . 1 1 81 81 ARG HB3 H 1 1.79 0.01 . 2 . . . . . . . . . 4276 1 707 . 1 1 81 81 ARG HG2 H 1 1.47 0.01 . 1 . . . . . . . . . 4276 1 708 . 1 1 81 81 ARG HG3 H 1 1.47 0.01 . 1 . . . . . . . . . 4276 1 709 . 1 1 81 81 ARG HD2 H 1 3.31 0.01 . 1 . . . . . . . . . 4276 1 710 . 1 1 81 81 ARG HD3 H 1 3.31 0.01 . 1 . . . . . . . . . 4276 1 711 . 1 1 81 81 ARG HE H 1 7.31 0.01 . 1 . . . . . . . . . 4276 1 712 . 1 1 81 81 ARG CA C 13 54.08 0.05 . 1 . . . . . . . . . 4276 1 713 . 1 1 81 81 ARG N N 15 121.55 0.05 . 1 . . . . . . . . . 4276 1 714 . 1 1 81 81 ARG NE N 15 84.26 0.05 . 1 . . . . . . . . . 4276 1 715 . 1 1 82 82 CYS H H 1 8.71 0.01 . 1 . . . . . . . . . 4276 1 716 . 1 1 82 82 CYS HA H 1 4.59 0.01 . 1 . . . . . . . . . 4276 1 717 . 1 1 82 82 CYS HB2 H 1 1.97 0.01 . 1 . . . . . . . . . 4276 1 718 . 1 1 82 82 CYS HB3 H 1 3.29 0.01 . 1 . . . . . . . . . 4276 1 719 . 1 1 82 82 CYS CA C 13 52.71 0.05 . 1 . . . . . . . . . 4276 1 720 . 1 1 82 82 CYS N N 15 122.89 0.05 . 1 . . . . . . . . . 4276 1 721 . 1 1 83 83 THR H H 1 8.16 0.01 . 1 . . . . . . . . . 4276 1 722 . 1 1 83 83 THR HA H 1 4.17 0.01 . 1 . . . . . . . . . 4276 1 723 . 1 1 83 83 THR HB H 1 4.30 0.01 . 1 . . . . . . . . . 4276 1 724 . 1 1 83 83 THR HG21 H 1 1.22 0.01 . 1 . . . . . . . . . 4276 1 725 . 1 1 83 83 THR HG22 H 1 1.22 0.01 . 1 . . . . . . . . . 4276 1 726 . 1 1 83 83 THR HG23 H 1 1.22 0.01 . 1 . . . . . . . . . 4276 1 727 . 1 1 83 83 THR CA C 13 61.69 0.05 . 1 . . . . . . . . . 4276 1 728 . 1 1 83 83 THR N N 15 120.72 0.05 . 1 . . . . . . . . . 4276 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants_label _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constants_label _Coupling_constant_list.Entry_ID 4276 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_cond_1 _Coupling_constant_list.Spectrometer_frequency_1H . _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID 1 COSY 1 $sample_1 . 4276 1 2 NOESY 2 $sample_2 . 4276 1 3 TOCSY 3 $sample_3 . 4276 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_asym_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_asym_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 3 3 GLU H H 1 . . 1 1 3 3 GLU HA H 1 . 6.1 . . 0.5 . . . . . . . . . . . . . 4276 1 2 3JHNHA . 1 1 4 4 GLU H H 1 . . 1 1 4 4 GLU HA H 1 . 7.5 . . 0.5 . . . . . . . . . . . . . 4276 1 3 3JHNHA . 1 1 5 5 CYS H H 1 . . 1 1 5 5 CYS HA H 1 . 6.8 . . 0.5 . . . . . . . . . . . . . 4276 1 4 3JHNHA . 1 1 6 6 MET H H 1 . . 1 1 6 6 MET HA H 1 . 8.1 . . 0.5 . . . . . . . . . . . . . 4276 1 5 3JHNHA . 1 1 7 7 HIS H H 1 . . 1 1 7 7 HIS HA H 1 . 5.6 . . 0.5 . . . . . . . . . . . . . 4276 1 6 3JHNHA . 1 1 9 9 SER H H 1 . . 1 1 9 9 SER HA H 1 . 9.0 . . 0.5 . . . . . . . . . . . . . 4276 1 7 3JHNHA . 1 1 11 11 GLU H H 1 . . 1 1 11 11 GLU HA H 1 . 3.4 . . 0.5 . . . . . . . . . . . . . 4276 1 8 3JHNHA . 1 1 12 12 ASN H H 1 . . 1 1 12 12 ASN HA H 1 . 9.4 . . 0.5 . . . . . . . . . . . . . 4276 1 9 3JHNHA . 1 1 13 13 TYR H H 1 . . 1 1 13 13 TYR HA H 1 . 4.3 . . 0.5 . . . . . . . . . . . . . 4276 1 10 3JHNHA . 1 1 14 14 ASP H H 1 . . 1 1 14 14 ASP HA H 1 . 9.7 . . 0.5 . . . . . . . . . . . . . 4276 1 11 3JHNHA . 1 1 16 16 LYS H H 1 . . 1 1 16 16 LYS HA H 1 . 6.8 . . 0.5 . . . . . . . . . . . . . 4276 1 12 3JHNHA . 1 1 17 17 ILE H H 1 . . 1 1 17 17 ILE HA H 1 . 6.1 . . 0.5 . . . . . . . . . . . . . 4276 1 13 3JHNHA . 1 1 18 18 SER H H 1 . . 1 1 18 18 SER HA H 1 . 10.2 . . 0.5 . . . . . . . . . . . . . 4276 1 14 3JHNHA . 1 1 19 19 LYS H H 1 . . 1 1 19 19 LYS HA H 1 . 9.3 . . 0.5 . . . . . . . . . . . . . 4276 1 15 3JHNHA . 1 1 20 20 THR H H 1 . . 1 1 20 20 THR HA H 1 . 6.7 . . 0.5 . . . . . . . . . . . . . 4276 1 16 3JHNHA . 1 1 21 21 MET H H 1 . . 1 1 21 21 MET HA H 1 . 1.8 . . 0.5 . . . . . . . . . . . . . 4276 1 17 3JHNHA . 1 1 22 22 SER H H 1 . . 1 1 22 22 SER HA H 1 . 9.3 . . 0.5 . . . . . . . . . . . . . 4276 1 18 3JHNHA . 1 1 24 24 LEU H H 1 . . 1 1 24 24 LEU HA H 1 . 7.3 . . 0.5 . . . . . . . . . . . . . 4276 1 19 3JHNHA . 1 1 25 25 GLU H H 1 . . 1 1 25 25 GLU HA H 1 . 4.8 . . 0.5 . . . . . . . . . . . . . 4276 1 20 3JHNHA . 1 1 26 26 CYS H H 1 . . 1 1 26 26 CYS HA H 1 . 3.5 . . 0.5 . . . . . . . . . . . . . 4276 1 21 3JHNHA . 1 1 27 27 GLN H H 1 . . 1 1 27 27 GLN HA H 1 . 7.2 . . 0.5 . . . . . . . . . . . . . 4276 1 22 3JHNHA . 1 1 28 28 ALA H H 1 . . 1 1 28 28 ALA HA H 1 . 3.8 . . 0.5 . . . . . . . . . . . . . 4276 1 23 3JHNHA . 1 1 29 29 TRP H H 1 . . 1 1 29 29 TRP HA H 1 . 2.6 . . 0.5 . . . . . . . . . . . . . 4276 1 24 3JHNHA . 1 1 30 30 ASP H H 1 . . 1 1 30 30 ASP HA H 1 . 6.8 . . 0.5 . . . . . . . . . . . . . 4276 1 25 3JHNHA . 1 1 31 31 SER H H 1 . . 1 1 31 31 SER HA H 1 . 9.2 . . 0.5 . . . . . . . . . . . . . 4276 1 26 3JHNHA . 1 1 32 32 GLN H H 1 . . 1 1 32 32 GLN HA H 1 . 9.4 . . 0.5 . . . . . . . . . . . . . 4276 1 27 3JHNHA . 1 1 33 33 SER H H 1 . . 1 1 33 33 SER HA H 1 . 8.7 . . 0.5 . . . . . . . . . . . . . 4276 1 28 3JHNHA . 1 1 36 36 ALA H H 1 . . 1 1 36 36 ALA HA H 1 . 3.0 . . 0.5 . . . . . . . . . . . . . 4276 1 29 3JHNHA . 1 1 37 37 HIS H H 1 . . 1 1 37 37 HIS HA H 1 . 4.8 . . 0.5 . . . . . . . . . . . . . 4276 1 30 3JHNHA . 1 1 40 40 ILE H H 1 . . 1 1 40 40 ILE HA H 1 . 7.0 . . 0.5 . . . . . . . . . . . . . 4276 1 31 3JHNHA . 1 1 42 42 SER H H 1 . . 1 1 42 42 SER HA H 1 . 3.7 . . 0.5 . . . . . . . . . . . . . 4276 1 32 3JHNHA . 1 1 43 43 LYS H H 1 . . 1 1 43 43 LYS HA H 1 . 8.7 . . 0.5 . . . . . . . . . . . . . 4276 1 33 3JHNHA . 1 1 44 44 PHE H H 1 . . 1 1 44 44 PHE HA H 1 . 9.5 . . 0.5 . . . . . . . . . . . . . 4276 1 34 3JHNHA . 1 1 46 46 ASN H H 1 . . 1 1 46 46 ASN HA H 1 . 7.9 . . 0.5 . . . . . . . . . . . . . 4276 1 35 3JHNHA . 1 1 47 47 LYS H H 1 . . 1 1 47 47 LYS HA H 1 . 9.0 . . 0.5 . . . . . . . . . . . . . 4276 1 36 3JHNHA . 1 1 48 48 ASN H H 1 . . 1 1 48 48 ASN HA H 1 . 6.7 . . 0.5 . . . . . . . . . . . . . 4276 1 37 3JHNHA . 1 1 49 49 LEU H H 1 . . 1 1 49 49 LEU HA H 1 . 6.8 . . 0.5 . . . . . . . . . . . . . 4276 1 38 3JHNHA . 1 1 50 50 LYS H H 1 . . 1 1 50 50 LYS HA H 1 . 8.4 . . 0.5 . . . . . . . . . . . . . 4276 1 39 3JHNHA . 1 1 51 51 LYS H H 1 . . 1 1 51 51 LYS HA H 1 . 6.5 . . 0.5 . . . . . . . . . . . . . 4276 1 40 3JHNHA . 1 1 52 52 ASN H H 1 . . 1 1 52 52 ASN HA H 1 . 9.0 . . 0.5 . . . . . . . . . . . . . 4276 1 41 3JHNHA . 1 1 53 53 TYR H H 1 . . 1 1 53 53 TYR HA H 1 . 6.2 . . 0.5 . . . . . . . . . . . . . 4276 1 42 3JHNHA . 1 1 54 54 CYS H H 1 . . 1 1 54 54 CYS HA H 1 . 3.2 . . 0.5 . . . . . . . . . . . . . 4276 1 43 3JHNHA . 1 1 55 55 ARG H H 1 . . 1 1 55 55 ARG HA H 1 . 7.7 . . 0.5 . . . . . . . . . . . . . 4276 1 44 3JHNHA . 1 1 56 56 ASN H H 1 . . 1 1 56 56 ASN HA H 1 . 9.9 . . 0.5 . . . . . . . . . . . . . 4276 1 45 3JHNHA . 1 1 58 58 ASP H H 1 . . 1 1 58 58 ASP HA H 1 . 9.8 . . 0.5 . . . . . . . . . . . . . 4276 1 46 3JHNHA . 1 1 59 59 ARG H H 1 . . 1 1 59 59 ARG HA H 1 . 6.7 . . 0.5 . . . . . . . . . . . . . 4276 1 47 3JHNHA . 1 1 60 60 GLU H H 1 . . 1 1 60 60 GLU HA H 1 . 5.8 . . 0.5 . . . . . . . . . . . . . 4276 1 48 3JHNHA . 1 1 61 61 LEU H H 1 . . 1 1 61 61 LEU HA H 1 . 2.8 . . 0.5 . . . . . . . . . . . . . 4276 1 49 3JHNHA . 1 1 62 62 ARG H H 1 . . 1 1 62 62 ARG HA H 1 . 3.5 . . 0.5 . . . . . . . . . . . . . 4276 1 50 3JHNHA . 1 1 64 64 TRP H H 1 . . 1 1 64 64 TRP HA H 1 . 8.7 . . 0.5 . . . . . . . . . . . . . 4276 1 51 3JHNHA . 1 1 65 65 CYS H H 1 . . 1 1 65 65 CYS HA H 1 . 6.0 . . 0.5 . . . . . . . . . . . . . 4276 1 52 3JHNHA . 1 1 66 66 PHE H H 1 . . 1 1 66 66 PHE HA H 1 . 5.2 . . 0.5 . . . . . . . . . . . . . 4276 1 53 3JHNHA . 1 1 67 67 THR H H 1 . . 1 1 67 67 THR HA H 1 . 9.4 . . 0.5 . . . . . . . . . . . . . 4276 1 54 3JHNHA . 1 1 68 68 THR H H 1 . . 1 1 68 68 THR HA H 1 . 6.2 . . 0.5 . . . . . . . . . . . . . 4276 1 55 3JHNHA . 1 1 69 69 ASP H H 1 . . 1 1 69 69 ASP HA H 1 . 7.6 . . 0.5 . . . . . . . . . . . . . 4276 1 56 3JHNHA . 1 1 71 71 ASN H H 1 . . 1 1 71 71 ASN HA H 1 . 8.4 . . 0.5 . . . . . . . . . . . . . 4276 1 57 3JHNHA . 1 1 72 72 LYS H H 1 . . 1 1 72 72 LYS HA H 1 . 8.7 . . 0.5 . . . . . . . . . . . . . 4276 1 58 3JHNHA . 1 1 73 73 ARG H H 1 . . 1 1 73 73 ARG HA H 1 . 2.7 . . 0.5 . . . . . . . . . . . . . 4276 1 59 3JHNHA . 1 1 74 74 TRP H H 1 . . 1 1 74 74 TRP HA H 1 . 5.3 . . 0.5 . . . . . . . . . . . . . 4276 1 60 3JHNHA . 1 1 75 75 GLU H H 1 . . 1 1 75 75 GLU HA H 1 . 6.9 . . 0.5 . . . . . . . . . . . . . 4276 1 61 3JHNHA . 1 1 76 76 LEU H H 1 . . 1 1 76 76 LEU HA H 1 . 4.1 . . 0.5 . . . . . . . . . . . . . 4276 1 62 3JHNHA . 1 1 77 77 CYS H H 1 . . 1 1 77 77 CYS HA H 1 . 5.6 . . 0.5 . . . . . . . . . . . . . 4276 1 63 3JHNHA . 1 1 78 78 ASP H H 1 . . 1 1 78 78 ASP HA H 1 . 8.3 . . 0.5 . . . . . . . . . . . . . 4276 1 64 3JHNHA . 1 1 79 79 ILE H H 1 . . 1 1 79 79 ILE HA H 1 . 8.5 . . 0.5 . . . . . . . . . . . . . 4276 1 65 3JHNHA . 1 1 81 81 ARG H H 1 . . 1 1 81 81 ARG HA H 1 . 6.0 . . 0.5 . . . . . . . . . . . . . 4276 1 66 3JHNHA . 1 1 82 82 CYS H H 1 . . 1 1 82 82 CYS HA H 1 . 4.7 . . 0.5 . . . . . . . . . . . . . 4276 1 67 3JHNHA . 1 1 83 83 THR H H 1 . . 1 1 83 83 THR HA H 1 . 8.0 . . 0.5 . . . . . . . . . . . . . 4276 1 stop_ save_