data_5176 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5176 _Entry.Title ; SOLUTION STRUCTURE OF THE SQUASH TRYPSIN INHIBITOR MCoTI-II, NMR, 30 STRUCTURES. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-10-12 _Entry.Accession_date 2001-10-12 _Entry.Last_release_date 2001-11-12 _Entry.Original_release_date 2001-11-12 _Entry.Origination author _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 . . . 5176 2 J. Hernandez . F. . 5176 3 J. Gagnon . . . 5176 4 T. Hong . T. . 5176 5 T. Pham . T.C. . 5176 6 T. Nguyen . M. . 5176 7 D. Le-Nguyen . . . 5176 8 L. Chiche . . . 5176 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5176 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 95 5176 '1H chemical shifts' 210 5176 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 . . 2001-11-12 2001-10-12 original author . 5176 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1HA9 'BMRB Entry Tracking System' 5176 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5176 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 11434766 _Citation.Full_citation . _Citation.Title ; Solution structure of the squash trypsin inhibitor MCoTI-II. A new family for cyclic knottins. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 40 _Citation.Journal_issue 27 _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 7973 _Citation.Page_last 7983 _Citation.Year 2001 _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 A. HEITZ . . . 5176 1 2 J. HERNANDEZ . F. . 5176 1 3 J. GAGNON . . . 5176 1 4 T. HONG . T. . 5176 1 5 T. PHAM . T.C. . 5176 1 6 T. NGUYEN . M. . 5176 1 7 D. LE-NGUYEN . . . 5176 1 8 L. CHICHE . . . 5176 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID '3-10 HELIX' 5176 1 'BACKBONE CYCLIC' 5176 1 'CYCLIC KNOTTIN' 5176 1 'PLANT PROTEIN' 5176 1 'TRIPLE-STRANDED ANTI-PARALLEL BETA-SHEET' 5176 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_MCoTI-II _Assembly.Sf_category assembly _Assembly.Sf_framecode system_MCoTI-II _Assembly.Entry_ID 5176 _Assembly.ID 1 _Assembly.Name 'Momordica Cochinchinensis Trypsin inhibitor II' _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 5176 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 'MCoTI-II subunit 1' 1 $MCoTI-II . . . native . . . . . 5176 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 8 8 SG . 1 . 1 CYS 25 25 SG . . . . . . . . . . 5176 1 2 disulfide single . 1 . 1 CYS 15 15 SG . 1 . 1 CYS 27 27 SG . . . . . . . . . . 5176 1 3 disulfide single . 1 . 1 CYS 21 21 SG . 1 . 1 CYS 33 33 SG . . . . . . . . . . 5176 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 1HA9 . . . . . . 5176 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID MCoTI-II abbreviation 5176 1 'Momordica Cochinchinensis Trypsin inhibitor II' system 5176 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Trypsin inhibitor' 5176 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_MCoTI-II _Entity.Sf_category entity _Entity.Sf_framecode MCoTI-II _Entity.Entry_ID 5176 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name MCoTI-II _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 ; SGSDGGVCPKILKKCRRDSD CPGACICRGNGYCG ; _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 34 _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 3453 _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)' . . . . . 100.00 34 100.00 100.00 4.33e-10 . . . . 5176 1 . . PDB 2PO8 . 'The Structure Of A Two-Disulfide Intermediate Of Mcoti-Ii' . . . . . 79.41 34 100.00 100.00 1.07e-06 . . . . 5176 1 . . PDB 2IT8 . 'Solution Structure Of A Linear Analog Of The Cyclic Squash Trypsin Inhibitor Mcoti-Ii' . . . . . 85.29 30 100.00 100.00 1.29e-07 . . . . 5176 1 . . PDB 1IB9 . 'Solution Structure Of Mcoti-Ii, A Macrocyclic Trypsin Inhibitor' . . . . . 97.06 34 100.00 100.00 1.23e-09 . . . . 5176 1 . . PDB 1HA9 . 'Solution Structure Of The Squash Trypsin Inhibitor Mcoti-Ii, Nmr, 30 Structures.' . . . . . 97.06 34 100.00 100.00 1.23e-09 . . . . 5176 1 . . BMRB 7361 . lin_MCoTI . . . . . 82.35 29 100.00 100.00 3.98e-07 . . . . 5176 1 . . BMRB 5028 . 'MCoTI II' . . . . . 100.00 34 100.00 100.00 4.33e-10 . . . . 5176 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID MCoTI-II abbreviation 5176 1 MCoTI-II common 5176 1 none variant 5176 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 . SER . 5176 1 2 . GLY . 5176 1 3 . SER . 5176 1 4 . ASP . 5176 1 5 . GLY . 5176 1 6 . GLY . 5176 1 7 . VAL . 5176 1 8 . CYS . 5176 1 9 . PRO . 5176 1 10 . LYS . 5176 1 11 . ILE . 5176 1 12 . LEU . 5176 1 13 . LYS . 5176 1 14 . LYS . 5176 1 15 . CYS . 5176 1 16 . ARG . 5176 1 17 . ARG . 5176 1 18 . ASP . 5176 1 19 . SER . 5176 1 20 . ASP . 5176 1 21 . CYS . 5176 1 22 . PRO . 5176 1 23 . GLY . 5176 1 24 . ALA . 5176 1 25 . CYS . 5176 1 26 . ILE . 5176 1 27 . CYS . 5176 1 28 . ARG . 5176 1 29 . GLY . 5176 1 30 . ASN . 5176 1 31 . GLY . 5176 1 32 . TYR . 5176 1 33 . CYS . 5176 1 34 . GLY . 5176 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 . SER 1 1 5176 1 . GLY 2 2 5176 1 . SER 3 3 5176 1 . ASP 4 4 5176 1 . GLY 5 5 5176 1 . GLY 6 6 5176 1 . VAL 7 7 5176 1 . CYS 8 8 5176 1 . PRO 9 9 5176 1 . LYS 10 10 5176 1 . ILE 11 11 5176 1 . LEU 12 12 5176 1 . LYS 13 13 5176 1 . LYS 14 14 5176 1 . CYS 15 15 5176 1 . ARG 16 16 5176 1 . ARG 17 17 5176 1 . ASP 18 18 5176 1 . SER 19 19 5176 1 . ASP 20 20 5176 1 . CYS 21 21 5176 1 . PRO 22 22 5176 1 . GLY 23 23 5176 1 . ALA 24 24 5176 1 . CYS 25 25 5176 1 . ILE 26 26 5176 1 . CYS 27 27 5176 1 . ARG 28 28 5176 1 . GLY 29 29 5176 1 . ASN 30 30 5176 1 . GLY 31 31 5176 1 . TYR 32 32 5176 1 . CYS 33 33 5176 1 . GLY 34 34 5176 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 5176 _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 $MCoTI-II . 3674 organism . 'Momordica cochinchinensis' 'Spiny bitter cucumber' . . Eukaryota Virdiplanta Momordica cochinchinensis . . . . SEEDS . . . . . . . . . . . . . . . . 5176 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 5176 _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 $MCoTI-II . 'purified from the natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5176 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5176 _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 MCoTI-II . . . 1 $MCoTI-II . . 2.5 . . mM . . . . 5176 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 5176 _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 3.40 0.2 n/a 5176 1 pressure 1 . atm 5176 1 temperature 305.0 1 K 5176 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 5176 _Software.ID 1 _Software.Name xwinnmr _Software.Version 2.6 _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 5176 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5176 _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 AMX . 600 . . . 5176 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 5176 _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' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5176 1 2 COSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5176 1 3 TOCSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5176 1 4 '1H-13C HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5176 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 5176 _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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 1 _NMR_spec_expt.Software_label $XWINNMR _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 5176 _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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 1 _NMR_spec_expt.Software_label $XWINNMR _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 5176 _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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 1 _NMR_spec_expt.Software_label $XWINNMR _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 5176 _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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 1 _NMR_spec_expt.Software_label $XWINNMR _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 5176 _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 $entry_citation . . 1 $entry_citation 5176 1 H 1 TSP 'methyl protons' . . . . ppm 0.00 internal direct . . . . 1 $entry_citation . . 1 $entry_citation 5176 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 5176 _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 . 5176 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 SER H H 1 8.80 0.02 . 1 . . . . . . . . 5176 1 2 . 1 1 1 1 SER HA H 1 4.56 0.02 . 1 . . . . . . . . 5176 1 3 . 1 1 1 1 SER HB2 H 1 4.02 0.02 . 2 . . . . . . . . 5176 1 4 . 1 1 1 1 SER HB3 H 1 3.96 0.02 . 2 . . . . . . . . 5176 1 5 . 1 1 1 1 SER CA C 13 59.5 0.1 . 1 . . . . . . . . 5176 1 6 . 1 1 1 1 SER CB C 13 63.8 0.1 . 1 . . . . . . . . 5176 1 7 . 1 1 2 2 GLY H H 1 9.14 0.02 . 1 . . . . . . . . 5176 1 8 . 1 1 2 2 GLY HA2 H 1 4.47 0.02 . 1 . . . . . . . . 5176 1 9 . 1 1 2 2 GLY HA3 H 1 3.94 0.02 . 1 . . . . . . . . 5176 1 10 . 1 1 2 2 GLY CA C 13 44.6 0.1 . 1 . . . . . . . . 5176 1 11 . 1 1 3 3 SER H H 1 8.69 0.02 . 1 . . . . . . . . 5176 1 12 . 1 1 3 3 SER HA H 1 4.53 0.02 . 1 . . . . . . . . 5176 1 13 . 1 1 3 3 SER HB2 H 1 3.93 0.02 . 1 . . . . . . . . 5176 1 14 . 1 1 3 3 SER HB3 H 1 3.93 0.02 . 1 . . . . . . . . 5176 1 15 . 1 1 3 3 SER CA C 13 58.9 0.1 . 1 . . . . . . . . 5176 1 16 . 1 1 3 3 SER CB C 13 63.6 0.1 . 1 . . . . . . . . 5176 1 17 . 1 1 4 4 ASP H H 1 8.58 0.02 . 1 . . . . . . . . 5176 1 18 . 1 1 4 4 ASP HA H 1 4.80 0.02 . 1 . . . . . . . . 5176 1 19 . 1 1 4 4 ASP HB2 H 1 2.97 0.02 . 2 . . . . . . . . 5176 1 20 . 1 1 4 4 ASP HB3 H 1 2.90 0.02 . 2 . . . . . . . . 5176 1 21 . 1 1 4 4 ASP CA C 13 53.5 0.1 . 1 . . . . . . . . 5176 1 22 . 1 1 4 4 ASP CB C 13 39.9 0.1 . 1 . . . . . . . . 5176 1 23 . 1 1 5 5 GLY H H 1 8.24 0.02 . 1 . . . . . . . . 5176 1 24 . 1 1 5 5 GLY HA2 H 1 4.15 0.02 . 2 . . . . . . . . 5176 1 25 . 1 1 5 5 GLY HA3 H 1 3.89 0.02 . 2 . . . . . . . . 5176 1 26 . 1 1 5 5 GLY CA C 13 45.2 0.1 . 1 . . . . . . . . 5176 1 27 . 1 1 6 6 GLY H H 1 8.14 0.02 . 1 . . . . . . . . 5176 1 28 . 1 1 6 6 GLY HA2 H 1 4.02 0.02 . 1 . . . . . . . . 5176 1 29 . 1 1 6 6 GLY HA3 H 1 3.95 0.02 . 1 . . . . . . . . 5176 1 30 . 1 1 6 6 GLY CA C 13 44.4 0.1 . 1 . . . . . . . . 5176 1 31 . 1 1 7 7 VAL H H 1 8.48 0.02 . 1 . . . . . . . . 5176 1 32 . 1 1 7 7 VAL HA H 1 4.07 0.02 . 1 . . . . . . . . 5176 1 33 . 1 1 7 7 VAL HB H 1 2.04 0.02 . 1 . . . . . . . . 5176 1 34 . 1 1 7 7 VAL HG11 H 1 0.99 0.02 . 2 . . . . . . . . 5176 1 35 . 1 1 7 7 VAL HG12 H 1 0.99 0.02 . 2 . . . . . . . . 5176 1 36 . 1 1 7 7 VAL HG13 H 1 0.99 0.02 . 2 . . . . . . . . 5176 1 37 . 1 1 7 7 VAL HG21 H 1 0.89 0.02 . 2 . . . . . . . . 5176 1 38 . 1 1 7 7 VAL HG22 H 1 0.89 0.02 . 2 . . . . . . . . 5176 1 39 . 1 1 7 7 VAL HG23 H 1 0.89 0.02 . 2 . . . . . . . . 5176 1 40 . 1 1 7 7 VAL CA C 13 62.5 0.1 . 1 . . . . . . . . 5176 1 41 . 1 1 7 7 VAL CB C 13 32.3 0.1 . 1 . . . . . . . . 5176 1 42 . 1 1 7 7 VAL CG1 C 13 20.7 0.1 . 2 . . . . . . . . 5176 1 43 . 1 1 7 7 VAL CG2 C 13 20.8 0.1 . 2 . . . . . . . . 5176 1 44 . 1 1 8 8 CYS H H 1 8.68 0.02 . 1 . . . . . . . . 5176 1 45 . 1 1 8 8 CYS HA H 1 5.23 0.02 . 1 . . . . . . . . 5176 1 46 . 1 1 8 8 CYS HB2 H 1 2.90 0.02 . 1 . . . . . . . . 5176 1 47 . 1 1 8 8 CYS HB3 H 1 2.95 0.02 . 1 . . . . . . . . 5176 1 48 . 1 1 8 8 CYS CA C 13 52.1 0.1 . 1 . . . . . . . . 5176 1 49 . 1 1 8 8 CYS CB C 13 40.3 0.1 . 1 . . . . . . . . 5176 1 50 . 1 1 9 9 PRO HA H 1 4.42 0.02 . 1 . . . . . . . . 5176 1 51 . 1 1 9 9 PRO HB2 H 1 2.36 0.02 . 2 . . . . . . . . 5176 1 52 . 1 1 9 9 PRO HB3 H 1 1.90 0.02 . 2 . . . . . . . . 5176 1 53 . 1 1 9 9 PRO HG2 H 1 2.05 0.02 . 2 . . . . . . . . 5176 1 54 . 1 1 9 9 PRO HG3 H 1 1.98 0.02 . 2 . . . . . . . . 5176 1 55 . 1 1 9 9 PRO HD2 H 1 3.89 0.02 . 1 . . . . . . . . 5176 1 56 . 1 1 9 9 PRO HD3 H 1 3.89 0.02 . 1 . . . . . . . . 5176 1 57 . 1 1 9 9 PRO CA C 13 62.8 0.1 . 1 . . . . . . . . 5176 1 58 . 1 1 9 9 PRO CB C 13 32.4 0.1 . 1 . . . . . . . . 5176 1 59 . 1 1 9 9 PRO CG C 13 27.1 0.1 . 1 . . . . . . . . 5176 1 60 . 1 1 9 9 PRO CD C 13 51.3 0.1 . 1 . . . . . . . . 5176 1 61 . 1 1 10 10 LYS H H 1 8.25 0.02 . 1 . . . . . . . . 5176 1 62 . 1 1 10 10 LYS HA H 1 4.32 0.02 . 1 . . . . . . . . 5176 1 63 . 1 1 10 10 LYS HB2 H 1 1.89 0.02 . 2 . . . . . . . . 5176 1 64 . 1 1 10 10 LYS HB3 H 1 1.80 0.02 . 2 . . . . . . . . 5176 1 65 . 1 1 10 10 LYS HG2 H 1 1.52 0.02 . 2 . . . . . . . . 5176 1 66 . 1 1 10 10 LYS HG3 H 1 1.42 0.02 . 2 . . . . . . . . 5176 1 67 . 1 1 10 10 LYS HD2 H 1 1.74 0.02 . 1 . . . . . . . . 5176 1 68 . 1 1 10 10 LYS HD3 H 1 1.74 0.02 . 1 . . . . . . . . 5176 1 69 . 1 1 10 10 LYS HE2 H 1 3.04 0.02 . 1 . . . . . . . . 5176 1 70 . 1 1 10 10 LYS HE3 H 1 3.04 0.02 . 1 . . . . . . . . 5176 1 71 . 1 1 10 10 LYS HZ1 H 1 7.54 0.02 . 1 . . . . . . . . 5176 1 72 . 1 1 10 10 LYS HZ2 H 1 7.54 0.02 . 1 . . . . . . . . 5176 1 73 . 1 1 10 10 LYS HZ3 H 1 7.54 0.02 . 1 . . . . . . . . 5176 1 74 . 1 1 10 10 LYS CA C 13 56.2 0.1 . 1 . . . . . . . . 5176 1 75 . 1 1 10 10 LYS CB C 13 32.2 0.1 . 1 . . . . . . . . 5176 1 76 . 1 1 10 10 LYS CG C 13 24.7 0.1 . 1 . . . . . . . . 5176 1 77 . 1 1 10 10 LYS CD C 13 28.9 0.1 . 1 . . . . . . . . 5176 1 78 . 1 1 10 10 LYS CE C 13 41.9 0.1 . 1 . . . . . . . . 5176 1 79 . 1 1 11 11 ILE H H 1 7.75 0.02 . 1 . . . . . . . . 5176 1 80 . 1 1 11 11 ILE HA H 1 4.44 0.02 . 1 . . . . . . . . 5176 1 81 . 1 1 11 11 ILE HB H 1 1.84 0.02 . 1 . . . . . . . . 5176 1 82 . 1 1 11 11 ILE HG12 H 1 1.39 0.02 . 2 . . . . . . . . 5176 1 83 . 1 1 11 11 ILE HG13 H 1 1.12 0.02 . 2 . . . . . . . . 5176 1 84 . 1 1 11 11 ILE HG21 H 1 0.88 0.02 . 1 . . . . . . . . 5176 1 85 . 1 1 11 11 ILE HG22 H 1 0.88 0.02 . 1 . . . . . . . . 5176 1 86 . 1 1 11 11 ILE HG23 H 1 0.88 0.02 . 1 . . . . . . . . 5176 1 87 . 1 1 11 11 ILE HD11 H 1 0.89 0.02 . 1 . . . . . . . . 5176 1 88 . 1 1 11 11 ILE HD12 H 1 0.89 0.02 . 1 . . . . . . . . 5176 1 89 . 1 1 11 11 ILE HD13 H 1 0.89 0.02 . 1 . . . . . . . . 5176 1 90 . 1 1 11 11 ILE CA C 13 59.5 0.1 . 1 . . . . . . . . 5176 1 91 . 1 1 11 11 ILE CB C 13 41.0 0.1 . 1 . . . . . . . . 5176 1 92 . 1 1 11 11 ILE CG1 C 13 26.8 0.1 . 1 . . . . . . . . 5176 1 93 . 1 1 11 11 ILE CG2 C 13 17.2 0.1 . 1 . . . . . . . . 5176 1 94 . 1 1 11 11 ILE CD1 C 13 13.9 0.1 . 1 . . . . . . . . 5176 1 95 . 1 1 12 12 LEU H H 1 8.69 0.02 . 1 . . . . . . . . 5176 1 96 . 1 1 12 12 LEU HA H 1 4.59 0.02 . 1 . . . . . . . . 5176 1 97 . 1 1 12 12 LEU HB2 H 1 1.78 0.02 . 2 . . . . . . . . 5176 1 98 . 1 1 12 12 LEU HB3 H 1 1.55 0.02 . 2 . . . . . . . . 5176 1 99 . 1 1 12 12 LEU HG H 1 1.53 0.02 . 1 . . . . . . . . 5176 1 100 . 1 1 12 12 LEU HD11 H 1 0.84 0.02 . 2 . . . . . . . . 5176 1 101 . 1 1 12 12 LEU HD12 H 1 0.84 0.02 . 2 . . . . . . . . 5176 1 102 . 1 1 12 12 LEU HD13 H 1 0.84 0.02 . 2 . . . . . . . . 5176 1 103 . 1 1 12 12 LEU HD21 H 1 0.80 0.02 . 2 . . . . . . . . 5176 1 104 . 1 1 12 12 LEU HD22 H 1 0.80 0.02 . 2 . . . . . . . . 5176 1 105 . 1 1 12 12 LEU HD23 H 1 0.80 0.02 . 2 . . . . . . . . 5176 1 106 . 1 1 12 12 LEU CA C 13 54.2 0.1 . 1 . . . . . . . . 5176 1 107 . 1 1 12 12 LEU CB C 13 41.6 0.1 . 1 . . . . . . . . 5176 1 108 . 1 1 12 12 LEU CG C 13 27.2 0.1 . 1 . . . . . . . . 5176 1 109 . 1 1 12 12 LEU CD1 C 13 24.3 0.1 . 2 . . . . . . . . 5176 1 110 . 1 1 12 12 LEU CD2 C 13 24.2 0.1 . 2 . . . . . . . . 5176 1 111 . 1 1 13 13 LYS H H 1 8.91 0.02 . 1 . . . . . . . . 5176 1 112 . 1 1 13 13 LYS HA H 1 4.63 0.02 . 1 . . . . . . . . 5176 1 113 . 1 1 13 13 LYS HB2 H 1 1.65 0.02 . 2 . . . . . . . . 5176 1 114 . 1 1 13 13 LYS HB3 H 1 1.62 0.02 . 2 . . . . . . . . 5176 1 115 . 1 1 13 13 LYS HG2 H 1 1.67 0.02 . 2 . . . . . . . . 5176 1 116 . 1 1 13 13 LYS HG3 H 1 1.46 0.02 . 2 . . . . . . . . 5176 1 117 . 1 1 13 13 LYS HD2 H 1 1.81 0.02 . 1 . . . . . . . . 5176 1 118 . 1 1 13 13 LYS HD3 H 1 1.81 0.02 . 1 . . . . . . . . 5176 1 119 . 1 1 13 13 LYS HE2 H 1 3.13 0.02 . 1 . . . . . . . . 5176 1 120 . 1 1 13 13 LYS HE3 H 1 3.13 0.02 . 1 . . . . . . . . 5176 1 121 . 1 1 13 13 LYS HZ1 H 1 7.64 0.02 . 1 . . . . . . . . 5176 1 122 . 1 1 13 13 LYS HZ2 H 1 7.64 0.02 . 1 . . . . . . . . 5176 1 123 . 1 1 13 13 LYS HZ3 H 1 7.64 0.02 . 1 . . . . . . . . 5176 1 124 . 1 1 13 13 LYS CA C 13 55.4 0.1 . 1 . . . . . . . . 5176 1 125 . 1 1 13 13 LYS CB C 13 36.1 0.1 . 1 . . . . . . . . 5176 1 126 . 1 1 13 13 LYS CG C 13 25.0 0.1 . 1 . . . . . . . . 5176 1 127 . 1 1 13 13 LYS CD C 13 29.1 0.1 . 1 . . . . . . . . 5176 1 128 . 1 1 13 13 LYS CE C 13 42.3 0.1 . 1 . . . . . . . . 5176 1 129 . 1 1 14 14 LYS H H 1 8.63 0.02 . 1 . . . . . . . . 5176 1 130 . 1 1 14 14 LYS HA H 1 4.39 0.02 . 1 . . . . . . . . 5176 1 131 . 1 1 14 14 LYS HB2 H 1 1.68 0.02 . 2 . . . . . . . . 5176 1 132 . 1 1 14 14 LYS HB3 H 1 1.58 0.02 . 2 . . . . . . . . 5176 1 133 . 1 1 14 14 LYS HG2 H 1 1.36 0.02 . 2 . . . . . . . . 5176 1 134 . 1 1 14 14 LYS HG3 H 1 1.00 0.02 . 2 . . . . . . . . 5176 1 135 . 1 1 14 14 LYS HD2 H 1 1.55 0.02 . 1 . . . . . . . . 5176 1 136 . 1 1 14 14 LYS HD3 H 1 1.55 0.02 . 1 . . . . . . . . 5176 1 137 . 1 1 14 14 LYS HE2 H 1 2.97 0.02 . 1 . . . . . . . . 5176 1 138 . 1 1 14 14 LYS HE3 H 1 2.97 0.02 . 1 . . . . . . . . 5176 1 139 . 1 1 14 14 LYS HZ1 H 1 7.47 0.02 . 1 . . . . . . . . 5176 1 140 . 1 1 14 14 LYS HZ2 H 1 7.47 0.02 . 1 . . . . . . . . 5176 1 141 . 1 1 14 14 LYS HZ3 H 1 7.47 0.02 . 1 . . . . . . . . 5176 1 142 . 1 1 14 14 LYS CA C 13 56.2 0.1 . 1 . . . . . . . . 5176 1 143 . 1 1 14 14 LYS CB C 13 33.3 0.1 . 1 . . . . . . . . 5176 1 144 . 1 1 14 14 LYS CG C 13 25.5 0.1 . 1 . . . . . . . . 5176 1 145 . 1 1 14 14 LYS CD C 13 28.9 0.1 . 1 . . . . . . . . 5176 1 146 . 1 1 14 14 LYS CE C 13 41.7 0.1 . 1 . . . . . . . . 5176 1 147 . 1 1 15 15 CYS H H 1 8.46 0.02 . 1 . . . . . . . . 5176 1 148 . 1 1 15 15 CYS HA H 1 4.94 0.02 . 1 . . . . . . . . 5176 1 149 . 1 1 15 15 CYS HB2 H 1 3.25 0.02 . 1 . . . . . . . . 5176 1 150 . 1 1 15 15 CYS HB3 H 1 2.98 0.02 . 1 . . . . . . . . 5176 1 151 . 1 1 15 15 CYS CA C 13 53.6 0.1 . 1 . . . . . . . . 5176 1 152 . 1 1 15 15 CYS CB C 13 47.8 0.1 . 1 . . . . . . . . 5176 1 153 . 1 1 16 16 ARG H H 1 9.42 0.02 . 1 . . . . . . . . 5176 1 154 . 1 1 16 16 ARG HA H 1 4.49 0.02 . 1 . . . . . . . . 5176 1 155 . 1 1 16 16 ARG HB2 H 1 1.93 0.02 . 2 . . . . . . . . 5176 1 156 . 1 1 16 16 ARG HB3 H 1 1.78 0.02 . 2 . . . . . . . . 5176 1 157 . 1 1 16 16 ARG HG2 H 1 1.68 0.02 . 1 . . . . . . . . 5176 1 158 . 1 1 16 16 ARG HG3 H 1 1.68 0.02 . 1 . . . . . . . . 5176 1 159 . 1 1 16 16 ARG HD2 H 1 3.24 0.02 . 1 . . . . . . . . 5176 1 160 . 1 1 16 16 ARG HD3 H 1 3.24 0.02 . 1 . . . . . . . . 5176 1 161 . 1 1 16 16 ARG HE H 1 7.32 0.02 . 1 . . . . . . . . 5176 1 162 . 1 1 16 16 ARG CA C 13 56.0 0.1 . 1 . . . . . . . . 5176 1 163 . 1 1 16 16 ARG CB C 13 30.8 0.1 . 1 . . . . . . . . 5176 1 164 . 1 1 16 16 ARG CG C 13 27.0 0.1 . 1 . . . . . . . . 5176 1 165 . 1 1 16 16 ARG CD C 13 42.9 0.1 . 1 . . . . . . . . 5176 1 166 . 1 1 17 17 ARG H H 1 8.11 0.02 . 1 . . . . . . . . 5176 1 167 . 1 1 17 17 ARG HA H 1 4.82 0.02 . 1 . . . . . . . . 5176 1 168 . 1 1 17 17 ARG HB2 H 1 2.07 0.02 . 2 . . . . . . . . 5176 1 169 . 1 1 17 17 ARG HB3 H 1 1.84 0.02 . 2 . . . . . . . . 5176 1 170 . 1 1 17 17 ARG HG2 H 1 1.61 0.02 . 2 . . . . . . . . 5176 1 171 . 1 1 17 17 ARG HG3 H 1 1.51 0.02 . 2 . . . . . . . . 5176 1 172 . 1 1 17 17 ARG HD2 H 1 3.20 0.02 . 1 . . . . . . . . 5176 1 173 . 1 1 17 17 ARG HD3 H 1 3.20 0.02 . 1 . . . . . . . . 5176 1 174 . 1 1 17 17 ARG HE H 1 7.19 0.02 . 1 . . . . . . . . 5176 1 175 . 1 1 17 17 ARG CA C 13 53.5 0.1 . 1 . . . . . . . . 5176 1 176 . 1 1 17 17 ARG CB C 13 32.9 0.1 . 1 . . . . . . . . 5176 1 177 . 1 1 17 17 ARG CG C 13 25.6 0.1 . 1 . . . . . . . . 5176 1 178 . 1 1 17 17 ARG CD C 13 43.3 0.1 . 1 . . . . . . . . 5176 1 179 . 1 1 18 18 ASP H H 1 9.28 0.02 . 1 . . . . . . . . 5176 1 180 . 1 1 18 18 ASP HA H 1 4.17 0.02 . 1 . . . . . . . . 5176 1 181 . 1 1 18 18 ASP HB2 H 1 2.85 0.02 . 1 . . . . . . . . 5176 1 182 . 1 1 18 18 ASP HB3 H 1 3.02 0.02 . 1 . . . . . . . . 5176 1 183 . 1 1 18 18 ASP CA C 13 58.8 0.1 . 1 . . . . . . . . 5176 1 184 . 1 1 18 18 ASP CB C 13 39.2 0.1 . 1 . . . . . . . . 5176 1 185 . 1 1 19 19 SER H H 1 8.16 0.02 . 1 . . . . . . . . 5176 1 186 . 1 1 19 19 SER HA H 1 4.35 0.02 . 1 . . . . . . . . 5176 1 187 . 1 1 19 19 SER HB2 H 1 4.15 0.02 . 2 . . . . . . . . 5176 1 188 . 1 1 19 19 SER HB3 H 1 3.89 0.02 . 2 . . . . . . . . 5176 1 189 . 1 1 19 19 SER CA C 13 59.8 0.1 . 1 . . . . . . . . 5176 1 190 . 1 1 19 19 SER CB C 13 62.1 0.1 . 1 . . . . . . . . 5176 1 191 . 1 1 20 20 ASP H H 1 7.77 0.02 . 1 . . . . . . . . 5176 1 192 . 1 1 20 20 ASP HA H 1 4.67 0.02 . 1 . . . . . . . . 5176 1 193 . 1 1 20 20 ASP HB2 H 1 3.08 0.02 . 1 . . . . . . . . 5176 1 194 . 1 1 20 20 ASP HB3 H 1 3.01 0.02 . 1 . . . . . . . . 5176 1 195 . 1 1 20 20 ASP CA C 13 55.6 0.1 . 1 . . . . . . . . 5176 1 196 . 1 1 20 20 ASP CB C 13 42.2 0.1 . 1 . . . . . . . . 5176 1 197 . 1 1 21 21 CYS H H 1 8.17 0.02 . 1 . . . . . . . . 5176 1 198 . 1 1 21 21 CYS HA H 1 5.10 0.02 . 1 . . . . . . . . 5176 1 199 . 1 1 21 21 CYS HB2 H 1 2.90 0.02 . 1 . . . . . . . . 5176 1 200 . 1 1 21 21 CYS HB3 H 1 2.73 0.02 . 1 . . . . . . . . 5176 1 201 . 1 1 21 21 CYS CA C 13 51.6 0.1 . 1 . . . . . . . . 5176 1 202 . 1 1 21 21 CYS CB C 13 40.1 0.1 . 1 . . . . . . . . 5176 1 203 . 1 1 22 22 PRO HA H 1 4.67 0.02 . 1 . . . . . . . . 5176 1 204 . 1 1 22 22 PRO HB2 H 1 2.32 0.02 . 2 . . . . . . . . 5176 1 205 . 1 1 22 22 PRO HB3 H 1 1.98 0.02 . 2 . . . . . . . . 5176 1 206 . 1 1 22 22 PRO HG2 H 1 2.13 0.02 . 2 . . . . . . . . 5176 1 207 . 1 1 22 22 PRO HG3 H 1 2.08 0.02 . 2 . . . . . . . . 5176 1 208 . 1 1 22 22 PRO HD2 H 1 3.79 0.02 . 2 . . . . . . . . 5176 1 209 . 1 1 22 22 PRO HD3 H 1 3.48 0.02 . 2 . . . . . . . . 5176 1 210 . 1 1 22 22 PRO CA C 13 61.9 0.1 . 1 . . . . . . . . 5176 1 211 . 1 1 22 22 PRO CB C 13 32.4 0.1 . 1 . . . . . . . . 5176 1 212 . 1 1 22 22 PRO CG C 13 27.2 0.1 . 1 . . . . . . . . 5176 1 213 . 1 1 22 22 PRO CD C 13 49.9 0.1 . 1 . . . . . . . . 5176 1 214 . 1 1 23 23 GLY H H 1 8.48 0.02 . 1 . . . . . . . . 5176 1 215 . 1 1 23 23 GLY HA2 H 1 3.89 0.02 . 2 . . . . . . . . 5176 1 216 . 1 1 23 23 GLY HA3 H 1 3.80 0.02 . 2 . . . . . . . . 5176 1 217 . 1 1 23 23 GLY CA C 13 47.3 0.1 . 1 . . . . . . . . 5176 1 218 . 1 1 24 24 ALA H H 1 8.43 0.02 . 1 . . . . . . . . 5176 1 219 . 1 1 24 24 ALA HA H 1 4.57 0.02 . 1 . . . . . . . . 5176 1 220 . 1 1 24 24 ALA HB1 H 1 1.41 0.02 . 1 . . . . . . . . 5176 1 221 . 1 1 24 24 ALA HB2 H 1 1.41 0.02 . 1 . . . . . . . . 5176 1 222 . 1 1 24 24 ALA HB3 H 1 1.41 0.02 . 1 . . . . . . . . 5176 1 223 . 1 1 24 24 ALA CA C 13 51.4 0.1 . 1 . . . . . . . . 5176 1 224 . 1 1 24 24 ALA CB C 13 18.2 0.1 . 1 . . . . . . . . 5176 1 225 . 1 1 25 25 CYS H H 1 8.33 0.02 . 1 . . . . . . . . 5176 1 226 . 1 1 25 25 CYS HA H 1 4.66 0.02 . 1 . . . . . . . . 5176 1 227 . 1 1 25 25 CYS HB2 H 1 3.26 0.02 . 1 . . . . . . . . 5176 1 228 . 1 1 25 25 CYS HB3 H 1 3.26 0.02 . 1 . . . . . . . . 5176 1 229 . 1 1 25 25 CYS CA C 13 55.6 0.1 . 1 . . . . . . . . 5176 1 230 . 1 1 25 25 CYS CB C 13 44.2 0.1 . 1 . . . . . . . . 5176 1 231 . 1 1 26 26 ILE H H 1 9.08 0.02 . 1 . . . . . . . . 5176 1 232 . 1 1 26 26 ILE HA H 1 4.48 0.02 . 1 . . . . . . . . 5176 1 233 . 1 1 26 26 ILE HB H 1 1.98 0.02 . 1 . . . . . . . . 5176 1 234 . 1 1 26 26 ILE HG12 H 1 1.12 0.02 . 2 . . . . . . . . 5176 1 235 . 1 1 26 26 ILE HG13 H 1 1.02 0.02 . 2 . . . . . . . . 5176 1 236 . 1 1 26 26 ILE HG21 H 1 0.91 0.02 . 1 . . . . . . . . 5176 1 237 . 1 1 26 26 ILE HG22 H 1 0.91 0.02 . 1 . . . . . . . . 5176 1 238 . 1 1 26 26 ILE HG23 H 1 0.91 0.02 . 1 . . . . . . . . 5176 1 239 . 1 1 26 26 ILE HD11 H 1 0.88 0.02 . 1 . . . . . . . . 5176 1 240 . 1 1 26 26 ILE HD12 H 1 0.88 0.02 . 1 . . . . . . . . 5176 1 241 . 1 1 26 26 ILE HD13 H 1 0.88 0.02 . 1 . . . . . . . . 5176 1 242 . 1 1 26 26 ILE CA C 13 58.8 0.1 . 1 . . . . . . . . 5176 1 243 . 1 1 26 26 ILE CB C 13 41.2 0.1 . 1 . . . . . . . . 5176 1 244 . 1 1 26 26 ILE CG1 C 13 25.9 0.1 . 1 . . . . . . . . 5176 1 245 . 1 1 26 26 ILE CG2 C 13 19.4 0.1 . 1 . . . . . . . . 5176 1 246 . 1 1 26 26 ILE CD1 C 13 14.2 0.1 . 1 . . . . . . . . 5176 1 247 . 1 1 27 27 CYS H H 1 9.05 0.02 . 1 . . . . . . . . 5176 1 248 . 1 1 27 27 CYS HA H 1 5.01 0.02 . 1 . . . . . . . . 5176 1 249 . 1 1 27 27 CYS HB2 H 1 2.52 0.02 . 1 . . . . . . . . 5176 1 250 . 1 1 27 27 CYS HB3 H 1 2.84 0.02 . 1 . . . . . . . . 5176 1 251 . 1 1 27 27 CYS CA C 13 54.8 0.1 . 1 . . . . . . . . 5176 1 252 . 1 1 27 27 CYS CB C 13 37.8 0.1 . 1 . . . . . . . . 5176 1 253 . 1 1 28 28 ARG H H 1 8.10 0.02 . 1 . . . . . . . . 5176 1 254 . 1 1 28 28 ARG HA H 1 4.38 0.02 . 1 . . . . . . . . 5176 1 255 . 1 1 28 28 ARG HB2 H 1 2.54 0.02 . 2 . . . . . . . . 5176 1 256 . 1 1 28 28 ARG HB3 H 1 2.11 0.02 . 2 . . . . . . . . 5176 1 257 . 1 1 28 28 ARG HG2 H 1 1.80 0.02 . 2 . . . . . . . . 5176 1 258 . 1 1 28 28 ARG HG3 H 1 1.65 0.02 . 2 . . . . . . . . 5176 1 259 . 1 1 28 28 ARG HD2 H 1 3.30 0.02 . 1 . . . . . . . . 5176 1 260 . 1 1 28 28 ARG HD3 H 1 3.30 0.02 . 1 . . . . . . . . 5176 1 261 . 1 1 28 28 ARG HE H 1 7.02 0.02 . 1 . . . . . . . . 5176 1 262 . 1 1 28 28 ARG CA C 13 56.2 0.1 . 1 . . . . . . . . 5176 1 263 . 1 1 28 28 ARG CB C 13 30.8 0.1 . 1 . . . . . . . . 5176 1 264 . 1 1 28 28 ARG CG C 13 27.8 0.1 . 1 . . . . . . . . 5176 1 265 . 1 1 28 28 ARG CD C 13 43.1 0.1 . 1 . . . . . . . . 5176 1 266 . 1 1 29 29 GLY H H 1 8.90 0.02 . 1 . . . . . . . . 5176 1 267 . 1 1 29 29 GLY HA2 H 1 3.98 0.02 . 1 . . . . . . . . 5176 1 268 . 1 1 29 29 GLY HA3 H 1 3.98 0.02 . 1 . . . . . . . . 5176 1 269 . 1 1 29 29 GLY CA C 13 46.7 0.1 . 1 . . . . . . . . 5176 1 270 . 1 1 30 30 ASN H H 1 7.85 0.02 . 1 . . . . . . . . 5176 1 271 . 1 1 30 30 ASN HA H 1 4.78 0.02 . 1 . . . . . . . . 5176 1 272 . 1 1 30 30 ASN HB2 H 1 3.37 0.02 . 1 . . . . . . . . 5176 1 273 . 1 1 30 30 ASN HB3 H 1 2.92 0.02 . 1 . . . . . . . . 5176 1 274 . 1 1 30 30 ASN HD21 H 1 7.59 0.02 . 2 . . . . . . . . 5176 1 275 . 1 1 30 30 ASN HD22 H 1 6.64 0.02 . 2 . . . . . . . . 5176 1 276 . 1 1 30 30 ASN CA C 13 52.1 0.1 . 1 . . . . . . . . 5176 1 277 . 1 1 30 30 ASN CB C 13 36.9 0.1 . 1 . . . . . . . . 5176 1 278 . 1 1 31 31 GLY H H 1 8.46 0.02 . 1 . . . . . . . . 5176 1 279 . 1 1 31 31 GLY HA2 H 1 4.05 0.02 . 2 . . . . . . . . 5176 1 280 . 1 1 31 31 GLY HA3 H 1 3.73 0.02 . 2 . . . . . . . . 5176 1 281 . 1 1 31 31 GLY CA C 13 46.1 0.1 . 1 . . . . . . . . 5176 1 282 . 1 1 32 32 TYR H H 1 7.33 0.02 . 1 . . . . . . . . 5176 1 283 . 1 1 32 32 TYR HA H 1 5.32 0.02 . 1 . . . . . . . . 5176 1 284 . 1 1 32 32 TYR HB2 H 1 2.69 0.02 . 1 . . . . . . . . 5176 1 285 . 1 1 32 32 TYR HB3 H 1 3.12 0.02 . 1 . . . . . . . . 5176 1 286 . 1 1 32 32 TYR HD1 H 1 6.93 0.02 . 1 . . . . . . . . 5176 1 287 . 1 1 32 32 TYR HD2 H 1 6.93 0.02 . 1 . . . . . . . . 5176 1 288 . 1 1 32 32 TYR HE1 H 1 6.76 0.02 . 1 . . . . . . . . 5176 1 289 . 1 1 32 32 TYR HE2 H 1 6.76 0.02 . 1 . . . . . . . . 5176 1 290 . 1 1 32 32 TYR CA C 13 56.9 0.1 . 1 . . . . . . . . 5176 1 291 . 1 1 32 32 TYR CB C 13 41.6 0.1 . 1 . . . . . . . . 5176 1 292 . 1 1 32 32 TYR CD1 C 13 133.2 0.1 . 1 . . . . . . . . 5176 1 293 . 1 1 32 32 TYR CD2 C 13 133.2 0.1 . 1 . . . . . . . . 5176 1 294 . 1 1 32 32 TYR CE1 C 13 117.6 0.1 . 1 . . . . . . . . 5176 1 295 . 1 1 32 32 TYR CE2 C 13 117.6 0.1 . 1 . . . . . . . . 5176 1 296 . 1 1 33 33 CYS H H 1 8.84 0.02 . 1 . . . . . . . . 5176 1 297 . 1 1 33 33 CYS HA H 1 5.44 0.02 . 1 . . . . . . . . 5176 1 298 . 1 1 33 33 CYS HB2 H 1 3.11 0.02 . 1 . . . . . . . . 5176 1 299 . 1 1 33 33 CYS HB3 H 1 2.85 0.02 . 1 . . . . . . . . 5176 1 300 . 1 1 33 33 CYS CA C 13 55.4 0.1 . 1 . . . . . . . . 5176 1 301 . 1 1 33 33 CYS CB C 13 40.6 0.1 . 1 . . . . . . . . 5176 1 302 . 1 1 34 34 GLY H H 1 9.86 0.02 . 1 . . . . . . . . 5176 1 303 . 1 1 34 34 GLY HA2 H 1 4.56 0.02 . 1 . . . . . . . . 5176 1 304 . 1 1 34 34 GLY HA3 H 1 4.01 0.02 . 1 . . . . . . . . 5176 1 305 . 1 1 34 34 GLY CA C 13 45.7 0.1 . 1 . . . . . . . . 5176 1 stop_ save_