data_7361 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 7361 _Entry.Title ; SOLUTION STRUCTURE OF A LINEAR ANALOG OF THE SQUASH TRYPSIN INHIBITOR MCOTI-II, NMR, 30 STRUCTURES. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-01-18 _Entry.Accession_date 2007-01-18 _Entry.Last_release_date 2008-02-11 _Entry.Original_release_date 2008-02-11 _Entry.Origination authors _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 A. Heitz . . . 7361 2 O. Avrutina . . . 7361 3 U. Diederischen . . . 7361 4 H. Kolmar . . . 7361 5 L. Chiche . . . 7361 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 7361 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 87 7361 '1H chemical shifts' 193 7361 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 . . 2008-02-11 2007-01-18 original author . 7361 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2IT8 'BMRB Entry Tracking System' 7361 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 7361 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18025039 _Citation.Full_citation . _Citation.Title 'KNOTTIN: the knottin or inhibitor cystine knot scaffold in 2007.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full . _Citation.Journal_volume 36 _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 314 _Citation.Page_last 319 _Citation.Year 2008 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 J. Gracy . . . 7361 1 2 D. Le-Nguyen . . . 7361 1 3 J.C. Gelly . . . 7361 1 4 Q. Kaas . . . 7361 1 5 A. Heitz . . . 7361 1 6 L. Chiche . . . 7361 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID '3-10 HELIX' 7361 1 'LINEAR KNOTTIN' 7361 1 'PLANT PROTEIN' 7361 1 'TRIPLE-STRANDED ANTI-PARALLEL BETA-SHEET' 7361 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_lin_MCoTI _Assembly.Sf_category assembly _Assembly.Sf_framecode system_lin_MCoTI _Assembly.Entry_ID 7361 _Assembly.ID 1 _Assembly.Name lin_MCoTI _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 . _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 7361 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 lin_MCoTI 1 $lin_MCoTI . . . native . . . . . 7361 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_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_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 3 3 SG . 1 . 1 CYS 20 20 SG . . . . . . . . . . 7361 1 2 disulfide single . 1 . 1 CYS 10 10 SG . 1 . 1 CYS 22 22 SG . . . . . . . . . . 7361 1 3 disulfide single . 1 . 1 CYS 16 16 SG . 1 . 1 CYS 28 28 SG . . . . . . . . . . 7361 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 2IT8 . . . . . . 7361 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID lin_MCoTI abbreviation 7361 1 lin_MCoTI system 7361 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Trypsin inhibitor' 7361 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_lin_MCoTI _Entity.Sf_category entity _Entity.Sf_framecode lin_MCoTI _Entity.Entry_ID 7361 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name lin_MCoTI _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 ; GVCPKILKKCRRDSDCPGAC ICRGNGYCGX ; _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 30 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _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 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . . SWISS-PROT P82409 . 'Trypsin inhibitor 2 (Trypsin inhibitor II) (MCoTI-II)' . . . . . 96.55 34 100.00 100.00 3.88e-07 . . . . 7361 1 . . PDB 2PO8 . 'The Structure Of A Two-Disulfide Intermediate Of Mcoti-Ii' . . . . . 89.66 34 100.00 100.00 3.98e-06 . . . . 7361 1 . . PDB 2IT8 . 'Solution Structure Of A Linear Analog Of The Cyclic Squash Trypsin Inhibitor Mcoti-Ii' . . . . . 96.55 30 100.00 100.00 5.02e-07 . . . . 7361 1 . . PDB 1IB9 . 'Solution Structure Of Mcoti-Ii, A Macrocyclic Trypsin Inhibitor' . . . . . 96.55 34 100.00 100.00 4.54e-07 . . . . 7361 1 . . PDB 1HA9 . 'Solution Structure Of The Squash Trypsin Inhibitor Mcoti-Ii, Nmr, 30 Structures.' . . . . . 96.55 34 100.00 100.00 4.54e-07 . . . . 7361 1 . . BMRB 5176 . MCoTI-II . . . . . 96.55 34 100.00 100.00 3.88e-07 . . . . 7361 1 . . BMRB 5028 . 'MCoTI II' . . . . . 96.55 34 100.00 100.00 3.88e-07 . . . . 7361 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID lin_MCoTI abbreviation 7361 1 lin_MCoTI common 7361 1 none variant 7361 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 . GLY . 7361 1 2 . VAL . 7361 1 3 . CYS . 7361 1 4 . PRO . 7361 1 5 . LYS . 7361 1 6 . ILE . 7361 1 7 . LEU . 7361 1 8 . LYS . 7361 1 9 . LYS . 7361 1 10 . CYS . 7361 1 11 . ARG . 7361 1 12 . ARG . 7361 1 13 . ASP . 7361 1 14 . SER . 7361 1 15 . ASP . 7361 1 16 . CYS . 7361 1 17 . PRO . 7361 1 18 . GLY . 7361 1 19 . ALA . 7361 1 20 . CYS . 7361 1 21 . ILE . 7361 1 22 . CYS . 7361 1 23 . ARG . 7361 1 24 . GLY . 7361 1 25 . ASN . 7361 1 26 . GLY . 7361 1 27 . TYR . 7361 1 28 . CYS . 7361 1 29 . GLY . 7361 1 30 . NH2 . 7361 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 . GLY 1 1 7361 1 . VAL 2 2 7361 1 . CYS 3 3 7361 1 . PRO 4 4 7361 1 . LYS 5 5 7361 1 . ILE 6 6 7361 1 . LEU 7 7 7361 1 . LYS 8 8 7361 1 . LYS 9 9 7361 1 . CYS 10 10 7361 1 . ARG 11 11 7361 1 . ARG 12 12 7361 1 . ASP 13 13 7361 1 . SER 14 14 7361 1 . ASP 15 15 7361 1 . CYS 16 16 7361 1 . PRO 17 17 7361 1 . GLY 18 18 7361 1 . ALA 19 19 7361 1 . CYS 20 20 7361 1 . ILE 21 21 7361 1 . CYS 22 22 7361 1 . ARG 23 23 7361 1 . GLY 24 24 7361 1 . ASN 25 25 7361 1 . GLY 26 26 7361 1 . TYR 27 27 7361 1 . CYS 28 28 7361 1 . GLY 29 29 7361 1 . NH2 30 30 7361 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 7361 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $lin_MCoTI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7361 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 7361 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $lin_MCoTI . synthetic . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7361 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 7361 _Chem_comp.ID NH2 _Chem_comp.Provenance . _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-10-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _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 'H2 N' _Chem_comp.Formula_weight 16.023 _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 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jun 23 11:54:24 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 InChI=1/H3N/h1H3 InChI InChI 1.02b 7361 NH2 N SMILES ACDLabs 10.04 7361 NH2 [NH2] SMILES CACTVS 3.341 7361 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 7361 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 7361 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 7361 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 7361 NH2 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 ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 7361 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 7361 NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N . N . . N . . N 0 . . . . no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 7361 NH2 HN1 . HN1 . . H . . N 0 . . . . no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 7361 NH2 HN2 . HN2 . . H . . N 0 . . . . no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 7361 NH2 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N HN1 no N 1 . 7361 NH2 2 . SING N HN2 no N 2 . 7361 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 7361 _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 lin_MCoTI . . . 1 $lin_MCoTI . . 1.2 . . mM . . . . 7361 1 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 7361 _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 3.0 0.2 pH 7361 1 pressure 1 . atm 7361 1 temperature 305 1 K 7361 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 7361 _Software.ID 1 _Software.Name xwinnmr _Software.Version 3.1 _Software.Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 7361 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 7361 _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 Bruker Avance . 600 . . . 7361 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 7361 _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 '2D NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7361 1 2 COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7361 1 3 TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7361 1 4 '1H-13C HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7361 1 5 '1H-13C HSQC-TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7361 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 7361 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 7361 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 7361 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 7361 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '1H-13C HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 7361 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '1H-13C HSQC-TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_ref _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_ref _Chem_shift_reference.Entry_ID 7361 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 TSP 'methyl carbons' . . . . ppm 0.00 internal direct 1.0 . . . . . . . . . 7361 1 H 1 TSP 'methyl protons' . . . . ppm 0.00 internal direct 1.0 . . . . . . . . . 7361 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 7361 _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 $chem_shift_ref _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 7361 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY HA2 H 1 3.94 0.02 . 2 . . . . . . . . 7361 1 2 . 1 1 1 1 GLY HA3 H 1 3.83 0.02 . 2 . . . . . . . . 7361 1 3 . 1 1 1 1 GLY CA C 13 42.8 0.1 . 1 . . . . . . . . 7361 1 4 . 1 1 2 2 VAL H H 1 8.52 0.02 . 1 . . . . . . . . 7361 1 5 . 1 1 2 2 VAL HA H 1 4.30 0.02 . 1 . . . . . . . . 7361 1 6 . 1 1 2 2 VAL HB H 1 2.05 0.02 . 1 . . . . . . . . 7361 1 7 . 1 1 2 2 VAL HG11 H 1 0.91 0.02 . 1 . . . . . . . . 7361 1 8 . 1 1 2 2 VAL HG12 H 1 0.91 0.02 . 1 . . . . . . . . 7361 1 9 . 1 1 2 2 VAL HG13 H 1 0.91 0.02 . 1 . . . . . . . . 7361 1 10 . 1 1 2 2 VAL HG21 H 1 0.91 0.02 . 1 . . . . . . . . 7361 1 11 . 1 1 2 2 VAL HG22 H 1 0.91 0.02 . 1 . . . . . . . . 7361 1 12 . 1 1 2 2 VAL HG23 H 1 0.91 0.02 . 1 . . . . . . . . 7361 1 13 . 1 1 2 2 VAL CA C 13 61.1 0.1 . 1 . . . . . . . . 7361 1 14 . 1 1 2 2 VAL CB C 13 33.6 0.1 . 1 . . . . . . . . 7361 1 15 . 1 1 2 2 VAL CG1 C 13 20.8 0.1 . 2 . . . . . . . . 7361 1 16 . 1 1 2 2 VAL CG2 C 13 19.9 0.1 . 2 . . . . . . . . 7361 1 17 . 1 1 3 3 CYS H H 1 8.87 0.02 . 1 . . . . . . . . 7361 1 18 . 1 1 3 3 CYS HA H 1 5.04 0.02 . 1 . . . . . . . . 7361 1 19 . 1 1 3 3 CYS HB2 H 1 2.92 0.02 . 1 . . . . . . . . 7361 1 20 . 1 1 3 3 CYS HB3 H 1 3.00 0.02 . 1 . . . . . . . . 7361 1 21 . 1 1 3 3 CYS CA C 13 52.5 0.1 . 1 . . . . . . . . 7361 1 22 . 1 1 3 3 CYS CB C 13 40.6 0.1 . 1 . . . . . . . . 7361 1 23 . 1 1 4 4 PRO HA H 1 4.47 0.02 . 1 . . . . . . . . 7361 1 24 . 1 1 4 4 PRO HB2 H 1 2.37 0.02 . 2 . . . . . . . . 7361 1 25 . 1 1 4 4 PRO HB3 H 1 1.94 0.02 . 2 . . . . . . . . 7361 1 26 . 1 1 4 4 PRO HG2 H 1 2.06 0.02 . 2 . . . . . . . . 7361 1 27 . 1 1 4 4 PRO HG3 H 1 1.94 0.02 . 2 . . . . . . . . 7361 1 28 . 1 1 4 4 PRO HD2 H 1 3.97 0.02 . 2 . . . . . . . . 7361 1 29 . 1 1 4 4 PRO HD3 H 1 3.83 0.02 . 2 . . . . . . . . 7361 1 30 . 1 1 4 4 PRO CA C 13 62.5 0.1 . 1 . . . . . . . . 7361 1 31 . 1 1 4 4 PRO CB C 13 32.4 0.1 . 1 . . . . . . . . 7361 1 32 . 1 1 4 4 PRO CG C 13 26.9 0.1 . 1 . . . . . . . . 7361 1 33 . 1 1 4 4 PRO CD C 13 51.2 0.1 . 1 . . . . . . . . 7361 1 34 . 1 1 5 5 LYS H H 1 8.30 0.02 . 1 . . . . . . . . 7361 1 35 . 1 1 5 5 LYS HA H 1 4.29 0.02 . 1 . . . . . . . . 7361 1 36 . 1 1 5 5 LYS HB2 H 1 1.86 0.02 . 2 . . . . . . . . 7361 1 37 . 1 1 5 5 LYS HB3 H 1 1.74 0.02 . 2 . . . . . . . . 7361 1 38 . 1 1 5 5 LYS HG2 H 1 1.50 0.02 . 2 . . . . . . . . 7361 1 39 . 1 1 5 5 LYS HG3 H 1 1.40 0.02 . 2 . . . . . . . . 7361 1 40 . 1 1 5 5 LYS HD2 H 1 1.72 0.02 . 1 . . . . . . . . 7361 1 41 . 1 1 5 5 LYS HD3 H 1 1.72 0.02 . 1 . . . . . . . . 7361 1 42 . 1 1 5 5 LYS HE2 H 1 3.03 0.02 . 1 . . . . . . . . 7361 1 43 . 1 1 5 5 LYS HE3 H 1 3.03 0.02 . 1 . . . . . . . . 7361 1 44 . 1 1 5 5 LYS HZ1 H 1 7.53 0.02 . 1 . . . . . . . . 7361 1 45 . 1 1 5 5 LYS HZ2 H 1 7.53 0.02 . 1 . . . . . . . . 7361 1 46 . 1 1 5 5 LYS HZ3 H 1 7.53 0.02 . 1 . . . . . . . . 7361 1 47 . 1 1 5 5 LYS CA C 13 56.3 0.1 . 1 . . . . . . . . 7361 1 48 . 1 1 5 5 LYS CB C 13 30.8 0.1 . 1 . . . . . . . . 7361 1 49 . 1 1 5 5 LYS CG C 13 24.7 0.1 . 1 . . . . . . . . 7361 1 50 . 1 1 5 5 LYS CD C 13 28.9 0.1 . 1 . . . . . . . . 7361 1 51 . 1 1 5 5 LYS CE C 13 41.8 0.1 . 1 . . . . . . . . 7361 1 52 . 1 1 6 6 ILE H H 1 7.73 0.02 . 1 . . . . . . . . 7361 1 53 . 1 1 6 6 ILE HA H 1 4.42 0.02 . 1 . . . . . . . . 7361 1 54 . 1 1 6 6 ILE HB H 1 1.84 0.02 . 1 . . . . . . . . 7361 1 55 . 1 1 6 6 ILE HG12 H 1 1.40 0.02 . 2 . . . . . . . . 7361 1 56 . 1 1 6 6 ILE HG13 H 1 1.10 0.02 . 2 . . . . . . . . 7361 1 57 . 1 1 6 6 ILE HG21 H 1 0.88 0.02 . 1 . . . . . . . . 7361 1 58 . 1 1 6 6 ILE HG22 H 1 0.88 0.02 . 1 . . . . . . . . 7361 1 59 . 1 1 6 6 ILE HG23 H 1 0.88 0.02 . 1 . . . . . . . . 7361 1 60 . 1 1 6 6 ILE HD11 H 1 0.88 0.02 . 1 . . . . . . . . 7361 1 61 . 1 1 6 6 ILE HD12 H 1 0.88 0.02 . 1 . . . . . . . . 7361 1 62 . 1 1 6 6 ILE HD13 H 1 0.88 0.02 . 1 . . . . . . . . 7361 1 63 . 1 1 6 6 ILE CA C 13 59.4 0.1 . 1 . . . . . . . . 7361 1 64 . 1 1 6 6 ILE CB C 13 41.1 0.1 . 1 . . . . . . . . 7361 1 65 . 1 1 6 6 ILE CG1 C 13 26.7 0.1 . 1 . . . . . . . . 7361 1 66 . 1 1 6 6 ILE CG2 C 13 17.2 0.1 . 1 . . . . . . . . 7361 1 67 . 1 1 6 6 ILE CD1 C 13 13.9 0.1 . 1 . . . . . . . . 7361 1 68 . 1 1 7 7 LEU H H 1 8.69 0.02 . 1 . . . . . . . . 7361 1 69 . 1 1 7 7 LEU HA H 1 4.57 0.02 . 1 . . . . . . . . 7361 1 70 . 1 1 7 7 LEU HB2 H 1 1.74 0.02 . 2 . . . . . . . . 7361 1 71 . 1 1 7 7 LEU HB3 H 1 1.51 0.02 . 2 . . . . . . . . 7361 1 72 . 1 1 7 7 LEU HG H 1 1.51 0.02 . 1 . . . . . . . . 7361 1 73 . 1 1 7 7 LEU HD11 H 1 0.82 0.02 . 2 . . . . . . . . 7361 1 74 . 1 1 7 7 LEU HD12 H 1 0.82 0.02 . 2 . . . . . . . . 7361 1 75 . 1 1 7 7 LEU HD13 H 1 0.82 0.02 . 2 . . . . . . . . 7361 1 76 . 1 1 7 7 LEU HD21 H 1 0.78 0.02 . 2 . . . . . . . . 7361 1 77 . 1 1 7 7 LEU HD22 H 1 0.78 0.02 . 2 . . . . . . . . 7361 1 78 . 1 1 7 7 LEU HD23 H 1 0.78 0.02 . 2 . . . . . . . . 7361 1 79 . 1 1 7 7 LEU CA C 13 54.1 0.1 . 1 . . . . . . . . 7361 1 80 . 1 1 7 7 LEU CB C 13 41.6 0.1 . 1 . . . . . . . . 7361 1 81 . 1 1 7 7 LEU CG C 13 27.1 0.1 . 1 . . . . . . . . 7361 1 82 . 1 1 7 7 LEU CD1 C 13 24.2 0.1 . 2 . . . . . . . . 7361 1 83 . 1 1 7 7 LEU CD2 C 13 24.3 0.1 . 2 . . . . . . . . 7361 1 84 . 1 1 8 8 LYS H H 1 8.98 0.02 . 1 . . . . . . . . 7361 1 85 . 1 1 8 8 LYS HA H 1 4.63 0.02 . 1 . . . . . . . . 7361 1 86 . 1 1 8 8 LYS HB2 H 1 1.66 0.02 . 2 . . . . . . . . 7361 1 87 . 1 1 8 8 LYS HB3 H 1 1.61 0.02 . 2 . . . . . . . . 7361 1 88 . 1 1 8 8 LYS HG2 H 1 1.64 0.02 . 2 . . . . . . . . 7361 1 89 . 1 1 8 8 LYS HG3 H 1 1.46 0.02 . 2 . . . . . . . . 7361 1 90 . 1 1 8 8 LYS HD2 H 1 1.81 0.02 . 1 . . . . . . . . 7361 1 91 . 1 1 8 8 LYS HD3 H 1 1.81 0.02 . 1 . . . . . . . . 7361 1 92 . 1 1 8 8 LYS HE2 H 1 3.14 0.02 . 1 . . . . . . . . 7361 1 93 . 1 1 8 8 LYS HE3 H 1 3.14 0.02 . 1 . . . . . . . . 7361 1 94 . 1 1 8 8 LYS HZ1 H 1 7.63 0.02 . 1 . . . . . . . . 7361 1 95 . 1 1 8 8 LYS HZ2 H 1 7.63 0.02 . 1 . . . . . . . . 7361 1 96 . 1 1 8 8 LYS HZ3 H 1 7.63 0.02 . 1 . . . . . . . . 7361 1 97 . 1 1 8 8 LYS CA C 13 55.4 0.1 . 1 . . . . . . . . 7361 1 98 . 1 1 8 8 LYS CB C 13 36.0 0.1 . 1 . . . . . . . . 7361 1 99 . 1 1 8 8 LYS CG C 13 25.0 0.1 . 1 . . . . . . . . 7361 1 100 . 1 1 8 8 LYS CD C 13 29.0 0.1 . 1 . . . . . . . . 7361 1 101 . 1 1 8 8 LYS CE C 13 42.3 0.1 . 1 . . . . . . . . 7361 1 102 . 1 1 9 9 LYS H H 1 8.66 0.02 . 1 . . . . . . . . 7361 1 103 . 1 1 9 9 LYS HA H 1 4.38 0.02 . 1 . . . . . . . . 7361 1 104 . 1 1 9 9 LYS HB2 H 1 1.70 0.02 . 2 . . . . . . . . 7361 1 105 . 1 1 9 9 LYS HB3 H 1 1.59 0.02 . 2 . . . . . . . . 7361 1 106 . 1 1 9 9 LYS HG2 H 1 1.36 0.02 . 2 . . . . . . . . 7361 1 107 . 1 1 9 9 LYS HG3 H 1 1.00 0.02 . 2 . . . . . . . . 7361 1 108 . 1 1 9 9 LYS HD2 H 1 1.54 0.02 . 1 . . . . . . . . 7361 1 109 . 1 1 9 9 LYS HD3 H 1 1.54 0.02 . 1 . . . . . . . . 7361 1 110 . 1 1 9 9 LYS HE2 H 1 2.97 0.02 . 1 . . . . . . . . 7361 1 111 . 1 1 9 9 LYS HE3 H 1 2.97 0.02 . 1 . . . . . . . . 7361 1 112 . 1 1 9 9 LYS HZ1 H 1 7.47 0.02 . 1 . . . . . . . . 7361 1 113 . 1 1 9 9 LYS HZ2 H 1 7.47 0.02 . 1 . . . . . . . . 7361 1 114 . 1 1 9 9 LYS HZ3 H 1 7.47 0.02 . 1 . . . . . . . . 7361 1 115 . 1 1 9 9 LYS CA C 13 56.2 0.1 . 1 . . . . . . . . 7361 1 116 . 1 1 9 9 LYS CB C 13 33.2 0.1 . 1 . . . . . . . . 7361 1 117 . 1 1 9 9 LYS CG C 13 25.4 0.1 . 1 . . . . . . . . 7361 1 118 . 1 1 9 9 LYS CD C 13 28.9 0.1 . 1 . . . . . . . . 7361 1 119 . 1 1 9 9 LYS CE C 13 41.6 0.1 . 1 . . . . . . . . 7361 1 120 . 1 1 10 10 CYS H H 1 8.44 0.02 . 1 . . . . . . . . 7361 1 121 . 1 1 10 10 CYS HA H 1 4.92 0.02 . 1 . . . . . . . . 7361 1 122 . 1 1 10 10 CYS HB2 H 1 3.24 0.02 . 1 . . . . . . . . 7361 1 123 . 1 1 10 10 CYS HB3 H 1 3.02 0.02 . 1 . . . . . . . . 7361 1 124 . 1 1 10 10 CYS CA C 13 53.6 0.1 . 1 . . . . . . . . 7361 1 125 . 1 1 10 10 CYS CB C 13 48.0 0.1 . 1 . . . . . . . . 7361 1 126 . 1 1 11 11 ARG H H 1 9.41 0.02 . 1 . . . . . . . . 7361 1 127 . 1 1 11 11 ARG HA H 1 4.48 0.02 . 1 . . . . . . . . 7361 1 128 . 1 1 11 11 ARG HB2 H 1 1.93 0.02 . 2 . . . . . . . . 7361 1 129 . 1 1 11 11 ARG HB3 H 1 1.77 0.02 . 2 . . . . . . . . 7361 1 130 . 1 1 11 11 ARG HG2 H 1 1.67 0.02 . 1 . . . . . . . . 7361 1 131 . 1 1 11 11 ARG HG3 H 1 1.67 0.02 . 1 . . . . . . . . 7361 1 132 . 1 1 11 11 ARG HD2 H 1 3.23 0.02 . 1 . . . . . . . . 7361 1 133 . 1 1 11 11 ARG HD3 H 1 3.23 0.02 . 1 . . . . . . . . 7361 1 134 . 1 1 11 11 ARG HE H 1 7.32 0.02 . 1 . . . . . . . . 7361 1 135 . 1 1 11 11 ARG CA C 13 55.9 0.1 . 1 . . . . . . . . 7361 1 136 . 1 1 11 11 ARG CB C 13 32.1 0.1 . 1 . . . . . . . . 7361 1 137 . 1 1 11 11 ARG CG C 13 27.0 0.1 . 1 . . . . . . . . 7361 1 138 . 1 1 11 11 ARG CD C 13 42.8 0.1 . 1 . . . . . . . . 7361 1 139 . 1 1 12 12 ARG H H 1 8.09 0.02 . 1 . . . . . . . . 7361 1 140 . 1 1 12 12 ARG HA H 1 4.77 0.02 . 1 . . . . . . . . 7361 1 141 . 1 1 12 12 ARG HB2 H 1 2.08 0.02 . 2 . . . . . . . . 7361 1 142 . 1 1 12 12 ARG HB3 H 1 1.83 0.02 . 2 . . . . . . . . 7361 1 143 . 1 1 12 12 ARG HG2 H 1 1.60 0.02 . 2 . . . . . . . . 7361 1 144 . 1 1 12 12 ARG HG3 H 1 1.50 0.02 . 2 . . . . . . . . 7361 1 145 . 1 1 12 12 ARG HD2 H 1 3.19 0.02 . 1 . . . . . . . . 7361 1 146 . 1 1 12 12 ARG HD3 H 1 3.19 0.02 . 1 . . . . . . . . 7361 1 147 . 1 1 12 12 ARG HE H 1 7.18 0.02 . 1 . . . . . . . . 7361 1 148 . 1 1 12 12 ARG CA C 13 53.5 0.1 . 1 . . . . . . . . 7361 1 149 . 1 1 12 12 ARG CB C 13 32.9 0.1 . 1 . . . . . . . . 7361 1 150 . 1 1 12 12 ARG CG C 13 25.6 0.1 . 1 . . . . . . . . 7361 1 151 . 1 1 12 12 ARG CD C 13 43.2 0.1 . 1 . . . . . . . . 7361 1 152 . 1 1 13 13 ASP H H 1 9.28 0.02 . 1 . . . . . . . . 7361 1 153 . 1 1 13 13 ASP HA H 1 4.17 0.02 . 1 . . . . . . . . 7361 1 154 . 1 1 13 13 ASP HB2 H 1 2.83 0.02 . 1 . . . . . . . . 7361 1 155 . 1 1 13 13 ASP HB3 H 1 3.00 0.02 . 1 . . . . . . . . 7361 1 156 . 1 1 13 13 ASP CA C 13 58.9 0.1 . 1 . . . . . . . . 7361 1 157 . 1 1 13 13 ASP CB C 13 39.4 0.1 . 1 . . . . . . . . 7361 1 158 . 1 1 14 14 SER H H 1 8.17 0.02 . 1 . . . . . . . . 7361 1 159 . 1 1 14 14 SER HA H 1 4.33 0.02 . 1 . . . . . . . . 7361 1 160 . 1 1 14 14 SER HB2 H 1 4.14 0.02 . 2 . . . . . . . . 7361 1 161 . 1 1 14 14 SER HB3 H 1 3.87 0.02 . 2 . . . . . . . . 7361 1 162 . 1 1 14 14 SER CA C 13 59.8 0.1 . 1 . . . . . . . . 7361 1 163 . 1 1 14 14 SER CB C 13 62.0 0.1 . 1 . . . . . . . . 7361 1 164 . 1 1 15 15 ASP H H 1 7.75 0.02 . 1 . . . . . . . . 7361 1 165 . 1 1 15 15 ASP HA H 1 4.67 0.02 . 1 . . . . . . . . 7361 1 166 . 1 1 15 15 ASP HB2 H 1 3.07 0.02 . 2 . . . . . . . . 7361 1 167 . 1 1 15 15 ASP HB3 H 1 3.01 0.02 . 2 . . . . . . . . 7361 1 168 . 1 1 15 15 ASP CA C 13 55.6 0.1 . 1 . . . . . . . . 7361 1 169 . 1 1 15 15 ASP CB C 13 42.2 0.1 . 1 . . . . . . . . 7361 1 170 . 1 1 16 16 CYS H H 1 8.13 0.02 . 1 . . . . . . . . 7361 1 171 . 1 1 16 16 CYS HA H 1 5.11 0.02 . 1 . . . . . . . . 7361 1 172 . 1 1 16 16 CYS HB2 H 1 2.89 0.02 . 1 . . . . . . . . 7361 1 173 . 1 1 16 16 CYS HB3 H 1 2.75 0.02 . 1 . . . . . . . . 7361 1 174 . 1 1 16 16 CYS CA C 13 51.6 0.1 . 1 . . . . . . . . 7361 1 175 . 1 1 16 16 CYS CB C 13 40.0 0.1 . 1 . . . . . . . . 7361 1 176 . 1 1 17 17 PRO HA H 1 4.61 0.02 . 1 . . . . . . . . 7361 1 177 . 1 1 17 17 PRO HB2 H 1 2.35 0.02 . 2 . . . . . . . . 7361 1 178 . 1 1 17 17 PRO HB3 H 1 1.96 0.02 . 2 . . . . . . . . 7361 1 179 . 1 1 17 17 PRO HG2 H 1 2.14 0.02 . 2 . . . . . . . . 7361 1 180 . 1 1 17 17 PRO HG3 H 1 2.07 0.02 . 2 . . . . . . . . 7361 1 181 . 1 1 17 17 PRO HD2 H 1 3.80 0.02 . 2 . . . . . . . . 7361 1 182 . 1 1 17 17 PRO HD3 H 1 3.44 0.02 . 2 . . . . . . . . 7361 1 183 . 1 1 17 17 PRO CA C 13 62.0 0.1 . 1 . . . . . . . . 7361 1 184 . 1 1 17 17 PRO CB C 13 32.2 0.1 . 1 . . . . . . . . 7361 1 185 . 1 1 17 17 PRO CG C 13 27.3 0.1 . 1 . . . . . . . . 7361 1 186 . 1 1 17 17 PRO CD C 13 50.0 0.1 . 1 . . . . . . . . 7361 1 187 . 1 1 18 18 GLY H H 1 8.46 0.02 . 1 . . . . . . . . 7361 1 188 . 1 1 18 18 GLY HA2 H 1 3.83 0.02 . 1 . . . . . . . . 7361 1 189 . 1 1 18 18 GLY HA3 H 1 3.83 0.02 . 1 . . . . . . . . 7361 1 190 . 1 1 18 18 GLY CA C 13 47.1 0.1 . 1 . . . . . . . . 7361 1 191 . 1 1 19 19 ALA H H 1 8.32 0.02 . 1 . . . . . . . . 7361 1 192 . 1 1 19 19 ALA HA H 1 4.42 0.02 . 1 . . . . . . . . 7361 1 193 . 1 1 19 19 ALA HB1 H 1 1.33 0.02 . 1 . . . . . . . . 7361 1 194 . 1 1 19 19 ALA HB2 H 1 1.33 0.02 . 1 . . . . . . . . 7361 1 195 . 1 1 19 19 ALA HB3 H 1 1.33 0.02 . 1 . . . . . . . . 7361 1 196 . 1 1 19 19 ALA CA C 13 51.8 0.1 . 1 . . . . . . . . 7361 1 197 . 1 1 19 19 ALA CB C 13 18.2 0.1 . 1 . . . . . . . . 7361 1 198 . 1 1 20 20 CYS H H 1 8.25 0.02 . 1 . . . . . . . . 7361 1 199 . 1 1 20 20 CYS HA H 1 4.64 0.02 . 1 . . . . . . . . 7361 1 200 . 1 1 20 20 CYS HB2 H 1 3.25 0.02 . 1 . . . . . . . . 7361 1 201 . 1 1 20 20 CYS HB3 H 1 3.16 0.02 . 1 . . . . . . . . 7361 1 202 . 1 1 20 20 CYS CA C 13 55.0 0.1 . 1 . . . . . . . . 7361 1 203 . 1 1 20 20 CYS CB C 13 44.4 0.1 . 1 . . . . . . . . 7361 1 204 . 1 1 21 21 ILE H H 1 8.71 0.02 . 1 . . . . . . . . 7361 1 205 . 1 1 21 21 ILE HA H 1 4.40 0.02 . 1 . . . . . . . . 7361 1 206 . 1 1 21 21 ILE HB H 1 1.96 0.02 . 1 . . . . . . . . 7361 1 207 . 1 1 21 21 ILE HG12 H 1 1.24 0.02 . 2 . . . . . . . . 7361 1 208 . 1 1 21 21 ILE HG13 H 1 1.20 0.02 . 2 . . . . . . . . 7361 1 209 . 1 1 21 21 ILE HG21 H 1 0.88 0.02 . 1 . . . . . . . . 7361 1 210 . 1 1 21 21 ILE HG22 H 1 0.88 0.02 . 1 . . . . . . . . 7361 1 211 . 1 1 21 21 ILE HG23 H 1 0.88 0.02 . 1 . . . . . . . . 7361 1 212 . 1 1 21 21 ILE HD11 H 1 0.85 0.02 . 1 . . . . . . . . 7361 1 213 . 1 1 21 21 ILE HD12 H 1 0.85 0.02 . 1 . . . . . . . . 7361 1 214 . 1 1 21 21 ILE HD13 H 1 0.85 0.02 . 1 . . . . . . . . 7361 1 215 . 1 1 21 21 ILE CA C 13 59.0 0.1 . 1 . . . . . . . . 7361 1 216 . 1 1 21 21 ILE CB C 13 41.0 0.1 . 1 . . . . . . . . 7361 1 217 . 1 1 21 21 ILE CG1 C 13 26.0 0.1 . 1 . . . . . . . . 7361 1 218 . 1 1 21 21 ILE CG2 C 13 18.9 0.1 . 1 . . . . . . . . 7361 1 219 . 1 1 21 21 ILE CD1 C 13 13.4 0.1 . 1 . . . . . . . . 7361 1 220 . 1 1 22 22 CYS H H 1 9.00 0.02 . 1 . . . . . . . . 7361 1 221 . 1 1 22 22 CYS HA H 1 4.93 0.02 . 1 . . . . . . . . 7361 1 222 . 1 1 22 22 CYS HB2 H 1 2.55 0.02 . 1 . . . . . . . . 7361 1 223 . 1 1 22 22 CYS HB3 H 1 2.86 0.02 . 1 . . . . . . . . 7361 1 224 . 1 1 22 22 CYS CA C 13 55.1 0.1 . 1 . . . . . . . . 7361 1 225 . 1 1 22 22 CYS CB C 13 38.0 0.1 . 1 . . . . . . . . 7361 1 226 . 1 1 23 23 ARG H H 1 8.05 0.02 . 1 . . . . . . . . 7361 1 227 . 1 1 23 23 ARG HA H 1 4.41 0.02 . 1 . . . . . . . . 7361 1 228 . 1 1 23 23 ARG HB2 H 1 2.50 0.02 . 2 . . . . . . . . 7361 1 229 . 1 1 23 23 ARG HB3 H 1 2.10 0.02 . 2 . . . . . . . . 7361 1 230 . 1 1 23 23 ARG HG2 H 1 1.86 0.02 . 2 . . . . . . . . 7361 1 231 . 1 1 23 23 ARG HG3 H 1 1.72 0.02 . 2 . . . . . . . . 7361 1 232 . 1 1 23 23 ARG HD2 H 1 3.25 0.02 . 1 . . . . . . . . 7361 1 233 . 1 1 23 23 ARG HD3 H 1 3.25 0.02 . 1 . . . . . . . . 7361 1 234 . 1 1 23 23 ARG HE H 1 7.00 0.02 . 1 . . . . . . . . 7361 1 235 . 1 1 23 23 ARG CA C 13 56.1 0.1 . 1 . . . . . . . . 7361 1 236 . 1 1 23 23 ARG CB C 13 30.8 0.1 . 1 . . . . . . . . 7361 1 237 . 1 1 23 23 ARG CG C 13 27.6 0.1 . 1 . . . . . . . . 7361 1 238 . 1 1 23 23 ARG CD C 13 43.1 0.1 . 1 . . . . . . . . 7361 1 239 . 1 1 24 24 GLY H H 1 8.89 0.02 . 1 . . . . . . . . 7361 1 240 . 1 1 24 24 GLY HA2 H 1 3.96 0.02 . 1 . . . . . . . . 7361 1 241 . 1 1 24 24 GLY HA3 H 1 3.96 0.02 . 1 . . . . . . . . 7361 1 242 . 1 1 24 24 GLY CA C 13 46.7 0.1 . 1 . . . . . . . . 7361 1 243 . 1 1 25 25 ASN H H 1 7.84 0.02 . 1 . . . . . . . . 7361 1 244 . 1 1 25 25 ASN HA H 1 4.73 0.02 . 1 . . . . . . . . 7361 1 245 . 1 1 25 25 ASN HB2 H 1 3.36 0.02 . 1 . . . . . . . . 7361 1 246 . 1 1 25 25 ASN HB3 H 1 2.91 0.02 . 1 . . . . . . . . 7361 1 247 . 1 1 25 25 ASN HD21 H 1 7.57 0.02 . 2 . . . . . . . . 7361 1 248 . 1 1 25 25 ASN HD22 H 1 6.60 0.02 . 2 . . . . . . . . 7361 1 249 . 1 1 25 25 ASN CA C 13 52.1 0.1 . 1 . . . . . . . . 7361 1 250 . 1 1 25 25 ASN CB C 13 36.8 0.1 . 1 . . . . . . . . 7361 1 251 . 1 1 26 26 GLY H H 1 8.47 0.02 . 1 . . . . . . . . 7361 1 252 . 1 1 26 26 GLY HA2 H 1 4.03 0.02 . 2 . . . . . . . . 7361 1 253 . 1 1 26 26 GLY HA3 H 1 3.73 0.02 . 2 . . . . . . . . 7361 1 254 . 1 1 26 26 GLY CA C 13 46.0 0.1 . 1 . . . . . . . . 7361 1 255 . 1 1 27 27 TYR H H 1 7.34 0.02 . 1 . . . . . . . . 7361 1 256 . 1 1 27 27 TYR HA H 1 5.30 0.02 . 1 . . . . . . . . 7361 1 257 . 1 1 27 27 TYR HB2 H 1 2.67 0.02 . 1 . . . . . . . . 7361 1 258 . 1 1 27 27 TYR HB3 H 1 3.12 0.02 . 1 . . . . . . . . 7361 1 259 . 1 1 27 27 TYR HD1 H 1 6.92 0.02 . 1 . . . . . . . . 7361 1 260 . 1 1 27 27 TYR HD2 H 1 6.92 0.02 . 1 . . . . . . . . 7361 1 261 . 1 1 27 27 TYR HE1 H 1 6.74 0.02 . 1 . . . . . . . . 7361 1 262 . 1 1 27 27 TYR HE2 H 1 6.74 0.02 . 1 . . . . . . . . 7361 1 263 . 1 1 27 27 TYR CA C 13 56.8 0.1 . 1 . . . . . . . . 7361 1 264 . 1 1 27 27 TYR CB C 13 41.4 0.1 . 1 . . . . . . . . 7361 1 265 . 1 1 27 27 TYR CD1 C 13 131.0 0.1 . 1 . . . . . . . . 7361 1 266 . 1 1 27 27 TYR CD2 C 13 131.0 0.1 . 1 . . . . . . . . 7361 1 267 . 1 1 27 27 TYR CE1 C 13 115.4 0.1 . 1 . . . . . . . . 7361 1 268 . 1 1 27 27 TYR CE2 C 13 115.4 0.1 . 1 . . . . . . . . 7361 1 269 . 1 1 28 28 CYS H H 1 8.86 0.02 . 1 . . . . . . . . 7361 1 270 . 1 1 28 28 CYS HA H 1 5.34 0.02 . 1 . . . . . . . . 7361 1 271 . 1 1 28 28 CYS HB2 H 1 3.05 0.02 . 1 . . . . . . . . 7361 1 272 . 1 1 28 28 CYS HB3 H 1 2.86 0.02 . 1 . . . . . . . . 7361 1 273 . 1 1 28 28 CYS CA C 13 55.1 0.1 . 1 . . . . . . . . 7361 1 274 . 1 1 28 28 CYS CB C 13 40.6 0.1 . 1 . . . . . . . . 7361 1 275 . 1 1 29 29 GLY H H 1 9.76 0.02 . 1 . . . . . . . . 7361 1 276 . 1 1 29 29 GLY HA2 H 1 4.49 0.02 . 1 . . . . . . . . 7361 1 277 . 1 1 29 29 GLY HA3 H 1 4.03 0.02 . 1 . . . . . . . . 7361 1 278 . 1 1 29 29 GLY CA C 13 45.9 0.1 . 1 . . . . . . . . 7361 1 279 . 1 1 30 30 NH2 HN1 H 1 7.81 0.02 . 2 . . . . . . . . 7361 1 280 . 1 1 30 30 NH2 HN2 H 1 7.29 0.02 . 2 . . . . . . . . 7361 1 stop_ save_