data_5133 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5133 _Entry.Title ; 1H, 13C and 15N assignments of ATTm, a truncated version of ATT, an trypsin/chymotrypsin inhibitor from Arabidopsis thaliana ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-09-06 _Entry.Accession_date 2001-09-06 _Entry.Last_release_date 2003-06-10 _Entry.Original_release_date 2003-06-10 _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 Qin Zhao . . . 5133 2 Young-Kee Chae . . . 5133 3 John Markley . L . 5133 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5133 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 57 5133 '13C chemical shifts' 56 5133 '15N chemical shifts' 57 5133 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 . . 2003-06-10 2001-09-06 original author . 5133 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5056 'full-length ATT' 5133 BMRB 5132 'mature ATT with N-terminal YVEF cloning artifact' 5133 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5133 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22257244 _Citation.DOI . _Citation.PubMed_ID 12369816 _Citation.Full_citation . _Citation.Title 'NMR Solution Structure of ATTp, an Arabidopsis thaliana Trypsin Inhibitor' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 41 _Citation.Journal_issue 41 _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 12284 _Citation.Page_last 12296 _Citation.Year 2002 _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 Qin Zhao . . . 5133 1 2 Young-Kee Chae . . . 5133 1 3 John Markley . L . 5133 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID ATT 5133 1 'trypsin inhibitor' 5133 1 arabidopsis 5133 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_attm _Assembly.Sf_category assembly _Assembly.Sf_framecode system_attm _Assembly.Entry_ID 5133 _Assembly.ID 1 _Assembly.Name system_attm _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 5133 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 attm 1 $attm . . . native . . . . . 5133 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 5 5 SG . 1 . 1 CYS 57 57 SG . . . . . . . . . . 5133 1 2 disulfide single . 1 . 1 CYS 18 18 SG . 1 . 1 CYS 42 42 SG . . . . . . . . . . 5133 1 3 disulfide single . 1 . 1 CYS 27 27 SG . 1 . 1 CYS 52 52 SG . . . . . . . . . . 5133 1 4 disulfide single . 1 . 1 CYS 31 31 SG . 1 . 1 CYS 54 54 SG . . . . . . . . . . 5133 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID system_attm system 5133 1 attm abbreviation 5133 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'trypsin/chymotrypsin inhibitor' 5133 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_attm _Entity.Sf_category entity _Entity.Sf_framecode attm _Entity.Entry_ID 5133 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name attm _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 ; QGNECLKEYGGDVGFGFCAP RIFPTICYTRCRENKGAKGG RCRWGQGSNVKCLCDFCGDT PQ ; _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 62 _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 ; Mature form of ATT; the sequence is numbered from 7 rather than 1 (for comparison purposes with ATT). ; _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 Q42328 . 'Trypsin inhibitor ATTI-2 precursor (diDi 4T-1) (ATTp)' . . . . . 100.00 89 98.39 98.39 1.53e-28 . . . . 5133 1 . . REF NP_181879 . 'ATTI1 (ARABIDOPSIS THALIANA TRYPSIN INHIBITOR PROTEIN 1) [Arabidopsis thaliana]' . . . . . 100.00 89 98.39 98.39 1.53e-28 . . . . 5133 1 . . GenBank AAM20096 . 'putative trypsin inhibitor protein [Arabidopsis thaliana]' . . . . . 100.00 89 98.39 98.39 1.53e-28 . . . . 5133 1 . . GenBank AAK92724 . 'putative trypsin inhibitor protein [Arabidopsis thaliana]' . . . . . 100.00 89 98.39 98.39 1.53e-28 . . . . 5133 1 . . GenBank AAB64325 . 'putative trypsin inhibitor [Arabidopsis thaliana]' . . . . . 100.00 89 98.39 98.39 1.53e-28 . . . . 5133 1 . . EMBL CAG15170 . 'putative trypsin inhibitor 1 [Arabidopsis thaliana]' . . . . . 100.00 89 98.39 98.39 1.53e-28 . . . . 5133 1 . . EMBL CAG15165 . 'putative trypsin inhibitor 1 [Arabidopsis thaliana]' . . . . . 100.00 89 98.39 98.39 1.53e-28 . . . . 5133 1 . . EMBL CAG15160 . 'putative trypsin inhibitor 1 [Arabidopsis thaliana]' . . . . . 100.00 89 98.39 98.39 1.53e-28 . . . . 5133 1 . . EMBL CAG15155 . 'putative trypsin inhibitor 1 [Arabidopsis thaliana]' . . . . . 100.00 89 98.39 98.39 1.53e-28 . . . . 5133 1 . . EMBL CAB62548 . 'trypsin inhibitor [Arabidopsis thaliana]' . . . . . 100.00 89 98.39 98.39 1.53e-28 . . . . 5133 1 . . PDB 1JXC . 'Minimized Nmr Structure Of Att, An Arabidopsis TrypsinCHYMOTRYPSIN INHIBITOR' . . . . . 100.00 68 100.00 100.00 3.79e-28 . . . . 5133 1 . . BMRB 5132 . attm+4 . . . . . 100.00 66 100.00 100.00 3.40e-28 . . . . 5133 1 . . BMRB 5056 . ATT . . . . . 100.00 68 100.00 100.00 3.79e-28 . . . . 5133 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID attm common 5133 1 attm abbreviation 5133 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 7 GLN . 5133 1 2 8 GLY . 5133 1 3 9 ASN . 5133 1 4 10 GLU . 5133 1 5 11 CYS . 5133 1 6 12 LEU . 5133 1 7 13 LYS . 5133 1 8 14 GLU . 5133 1 9 15 TYR . 5133 1 10 16 GLY . 5133 1 11 17 GLY . 5133 1 12 18 ASP . 5133 1 13 19 VAL . 5133 1 14 20 GLY . 5133 1 15 21 PHE . 5133 1 16 22 GLY . 5133 1 17 23 PHE . 5133 1 18 24 CYS . 5133 1 19 25 ALA . 5133 1 20 26 PRO . 5133 1 21 27 ARG . 5133 1 22 28 ILE . 5133 1 23 29 PHE . 5133 1 24 30 PRO . 5133 1 25 31 THR . 5133 1 26 32 ILE . 5133 1 27 33 CYS . 5133 1 28 34 TYR . 5133 1 29 35 THR . 5133 1 30 36 ARG . 5133 1 31 37 CYS . 5133 1 32 38 ARG . 5133 1 33 39 GLU . 5133 1 34 40 ASN . 5133 1 35 41 LYS . 5133 1 36 42 GLY . 5133 1 37 43 ALA . 5133 1 38 44 LYS . 5133 1 39 45 GLY . 5133 1 40 46 GLY . 5133 1 41 47 ARG . 5133 1 42 48 CYS . 5133 1 43 49 ARG . 5133 1 44 50 TRP . 5133 1 45 51 GLY . 5133 1 46 52 GLN . 5133 1 47 53 GLY . 5133 1 48 54 SER . 5133 1 49 55 ASN . 5133 1 50 56 VAL . 5133 1 51 57 LYS . 5133 1 52 58 CYS . 5133 1 53 59 LEU . 5133 1 54 60 CYS . 5133 1 55 61 ASP . 5133 1 56 62 PHE . 5133 1 57 63 CYS . 5133 1 58 64 GLY . 5133 1 59 65 ASP . 5133 1 60 66 THR . 5133 1 61 67 PRO . 5133 1 62 68 GLN . 5133 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 . GLN 1 1 5133 1 . GLY 2 2 5133 1 . ASN 3 3 5133 1 . GLU 4 4 5133 1 . CYS 5 5 5133 1 . LEU 6 6 5133 1 . LYS 7 7 5133 1 . GLU 8 8 5133 1 . TYR 9 9 5133 1 . GLY 10 10 5133 1 . GLY 11 11 5133 1 . ASP 12 12 5133 1 . VAL 13 13 5133 1 . GLY 14 14 5133 1 . PHE 15 15 5133 1 . GLY 16 16 5133 1 . PHE 17 17 5133 1 . CYS 18 18 5133 1 . ALA 19 19 5133 1 . PRO 20 20 5133 1 . ARG 21 21 5133 1 . ILE 22 22 5133 1 . PHE 23 23 5133 1 . PRO 24 24 5133 1 . THR 25 25 5133 1 . ILE 26 26 5133 1 . CYS 27 27 5133 1 . TYR 28 28 5133 1 . THR 29 29 5133 1 . ARG 30 30 5133 1 . CYS 31 31 5133 1 . ARG 32 32 5133 1 . GLU 33 33 5133 1 . ASN 34 34 5133 1 . LYS 35 35 5133 1 . GLY 36 36 5133 1 . ALA 37 37 5133 1 . LYS 38 38 5133 1 . GLY 39 39 5133 1 . GLY 40 40 5133 1 . ARG 41 41 5133 1 . CYS 42 42 5133 1 . ARG 43 43 5133 1 . TRP 44 44 5133 1 . GLY 45 45 5133 1 . GLN 46 46 5133 1 . GLY 47 47 5133 1 . SER 48 48 5133 1 . ASN 49 49 5133 1 . VAL 50 50 5133 1 . LYS 51 51 5133 1 . CYS 52 52 5133 1 . LEU 53 53 5133 1 . CYS 54 54 5133 1 . ASP 55 55 5133 1 . PHE 56 56 5133 1 . CYS 57 57 5133 1 . GLY 58 58 5133 1 . ASP 59 59 5133 1 . THR 60 60 5133 1 . PRO 61 61 5133 1 . GLN 62 62 5133 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 5133 _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 $attm . 3702 . . 'Arabidopsis thaliana' 'Thale cress' . . Eukaryota Viridiplantae Arabidopsis thaliana . . . . . . . . . . . . . . . . . . . . . 5133 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 5133 _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 $attm . 'recombinant technology' 'Pichia pastoris' 'Pichia pastoris' . . Pichia pastoris GS115 . . . . . . . . . . . . . . . pPIC9k/attp . . . 'Protein secreted to growth media.' . . 5133 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5133 _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 attm '[U-15N; U-13C]' . . 1 $attm . . 1 . . mM . . . . 5133 1 2 'sodium acetate' [U-2H] . . . . . . 50 . . mM . . . . 5133 1 3 DSS . . . . . . . 0.1 . . mM . . . . 5133 1 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond _Sample_condition_list.Entry_ID 5133 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.0 0.2 n/a 5133 1 temperature 298 0.5 K 5133 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer1 _NMR_spectrometer.Entry_ID 5133 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5133 _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_spectrometer1 Bruker DMX . 500 . . . 5133 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 5133 _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 '15N HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5133 1 2 HNCO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5133 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 5133 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '15N 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_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5133 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name HNCO _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_chemical_shift_ref _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_ref _Chem_shift_reference.Entry_ID 5133 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 5133 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5133 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5133 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_shift_attm _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_attm _Assigned_chem_shift_list.Entry_ID 5133 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_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 . 5133 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 3 3 ASN H H 1 8.37 0.02 . . . . . . . . . . 5133 1 2 . 1 1 3 3 ASN N N 15 120.06 0.05 . . . . . . . . . . 5133 1 3 . 1 1 3 3 ASN C C 13 175.46 0.05 . . . . . . . . . . 5133 1 4 . 1 1 4 4 GLU H H 1 8.68 0.02 . . . . . . . . . . 5133 1 5 . 1 1 4 4 GLU N N 15 121.92 0.05 . . . . . . . . . . 5133 1 6 . 1 1 4 4 GLU C C 13 176.64 0.05 . . . . . . . . . . 5133 1 7 . 1 1 5 5 CYS H H 1 8.21 0.02 . . . . . . . . . . 5133 1 8 . 1 1 5 5 CYS N N 15 118.41 0.05 . . . . . . . . . . 5133 1 9 . 1 1 5 5 CYS C C 13 174.00 0.05 . . . . . . . . . . 5133 1 10 . 1 1 6 6 LEU H H 1 7.80 0.02 . . . . . . . . . . 5133 1 11 . 1 1 6 6 LEU N N 15 119.50 0.05 . . . . . . . . . . 5133 1 12 . 1 1 6 6 LEU C C 13 176.75 0.05 . . . . . . . . . . 5133 1 13 . 1 1 7 7 LYS H H 1 8.90 0.02 . . . . . . . . . . 5133 1 14 . 1 1 7 7 LYS N N 15 122.75 0.05 . . . . . . . . . . 5133 1 15 . 1 1 7 7 LYS C C 13 175.85 0.05 . . . . . . . . . . 5133 1 16 . 1 1 8 8 GLU H H 1 9.16 0.02 . . . . . . . . . . 5133 1 17 . 1 1 8 8 GLU N N 15 125.79 0.05 . . . . . . . . . . 5133 1 18 . 1 1 8 8 GLU C C 13 176.62 0.05 . . . . . . . . . . 5133 1 19 . 1 1 9 9 TYR H H 1 8.64 0.02 . . . . . . . . . . 5133 1 20 . 1 1 9 9 TYR N N 15 125.50 0.05 . . . . . . . . . . 5133 1 21 . 1 1 9 9 TYR C C 13 175.75 0.05 . . . . . . . . . . 5133 1 22 . 1 1 10 10 GLY H H 1 8.46 0.02 . . . . . . . . . . 5133 1 23 . 1 1 10 10 GLY N N 15 108.06 0.05 . . . . . . . . . . 5133 1 24 . 1 1 10 10 GLY C C 13 174.41 0.05 . . . . . . . . . . 5133 1 25 . 1 1 11 11 GLY H H 1 8.48 0.02 . . . . . . . . . . 5133 1 26 . 1 1 11 11 GLY N N 15 113.65 0.05 . . . . . . . . . . 5133 1 27 . 1 1 11 11 GLY C C 13 175.11 0.05 . . . . . . . . . . 5133 1 28 . 1 1 12 12 ASP H H 1 8.73 0.02 . . . . . . . . . . 5133 1 29 . 1 1 12 12 ASP N N 15 123.08 0.05 . . . . . . . . . . 5133 1 30 . 1 1 12 12 ASP C C 13 177.07 0.05 . . . . . . . . . . 5133 1 31 . 1 1 13 13 VAL H H 1 7.13 0.02 . . . . . . . . . . 5133 1 32 . 1 1 13 13 VAL N N 15 112.32 0.05 . . . . . . . . . . 5133 1 33 . 1 1 13 13 VAL C C 13 176.88 0.05 . . . . . . . . . . 5133 1 34 . 1 1 14 14 GLY H H 1 8.31 0.02 . . . . . . . . . . 5133 1 35 . 1 1 14 14 GLY N N 15 110.48 0.05 . . . . . . . . . . 5133 1 36 . 1 1 14 14 GLY C C 13 174.28 0.05 . . . . . . . . . . 5133 1 37 . 1 1 15 15 PHE H H 1 8.78 0.02 . . . . . . . . . . 5133 1 38 . 1 1 15 15 PHE N N 15 123.74 0.05 . . . . . . . . . . 5133 1 39 . 1 1 15 15 PHE C C 13 178.16 0.05 . . . . . . . . . . 5133 1 40 . 1 1 16 16 GLY H H 1 8.49 0.02 . . . . . . . . . . 5133 1 41 . 1 1 16 16 GLY N N 15 107.17 0.05 . . . . . . . . . . 5133 1 42 . 1 1 16 16 GLY C C 13 175.67 0.05 . . . . . . . . . . 5133 1 43 . 1 1 17 17 PHE H H 1 7.89 0.02 . . . . . . . . . . 5133 1 44 . 1 1 17 17 PHE N N 15 115.35 0.05 . . . . . . . . . . 5133 1 45 . 1 1 17 17 PHE C C 13 178.26 0.05 . . . . . . . . . . 5133 1 46 . 1 1 18 18 CYS H H 1 8.18 0.02 . . . . . . . . . . 5133 1 47 . 1 1 18 18 CYS N N 15 118.85 0.05 . . . . . . . . . . 5133 1 48 . 1 1 18 18 CYS C C 13 173.31 0.05 . . . . . . . . . . 5133 1 49 . 1 1 19 19 ALA H H 1 8.63 0.02 . . . . . . . . . . 5133 1 50 . 1 1 19 19 ALA N N 15 125.70 0.05 . . . . . . . . . . 5133 1 51 . 1 1 19 19 ALA C C 13 177.26 0.05 . . . . . . . . . . 5133 1 52 . 1 1 21 21 ARG H H 1 8.61 0.02 . . . . . . . . . . 5133 1 53 . 1 1 21 21 ARG N N 15 126.92 0.05 . . . . . . . . . . 5133 1 54 . 1 1 21 21 ARG C C 13 174.29 0.05 . . . . . . . . . . 5133 1 55 . 1 1 22 22 ILE H H 1 7.34 0.02 . . . . . . . . . . 5133 1 56 . 1 1 22 22 ILE N N 15 125.04 0.05 . . . . . . . . . . 5133 1 57 . 1 1 22 22 ILE C C 13 172.79 0.05 . . . . . . . . . . 5133 1 58 . 1 1 23 23 PHE H H 1 8.11 0.02 . . . . . . . . . . 5133 1 59 . 1 1 23 23 PHE N N 15 125.47 0.05 . . . . . . . . . . 5133 1 60 . 1 1 23 23 PHE C C 13 175.32 0.05 . . . . . . . . . . 5133 1 61 . 1 1 25 25 THR H H 1 8.26 0.02 . . . . . . . . . . 5133 1 62 . 1 1 25 25 THR N N 15 110.73 0.05 . . . . . . . . . . 5133 1 63 . 1 1 25 25 THR C C 13 175.43 0.05 . . . . . . . . . . 5133 1 64 . 1 1 26 26 ILE H H 1 8.26 0.02 . . . . . . . . . . 5133 1 65 . 1 1 26 26 ILE N N 15 121.51 0.05 . . . . . . . . . . 5133 1 66 . 1 1 26 26 ILE C C 13 177.63 0.05 . . . . . . . . . . 5133 1 67 . 1 1 27 27 CYS H H 1 7.15 0.02 . . . . . . . . . . 5133 1 68 . 1 1 27 27 CYS N N 15 114.68 0.05 . . . . . . . . . . 5133 1 69 . 1 1 27 27 CYS C C 13 173.41 0.05 . . . . . . . . . . 5133 1 70 . 1 1 28 28 TYR H H 1 7.81 0.02 . . . . . . . . . . 5133 1 71 . 1 1 28 28 TYR N N 15 121.63 0.05 . . . . . . . . . . 5133 1 72 . 1 1 28 28 TYR C C 13 176.26 0.05 . . . . . . . . . . 5133 1 73 . 1 1 29 29 THR H H 1 7.98 0.02 . . . . . . . . . . 5133 1 74 . 1 1 29 29 THR N N 15 117.26 0.05 . . . . . . . . . . 5133 1 75 . 1 1 29 29 THR C C 13 176.52 0.05 . . . . . . . . . . 5133 1 76 . 1 1 30 30 ARG H H 1 9.19 0.02 . . . . . . . . . . 5133 1 77 . 1 1 30 30 ARG N N 15 121.37 0.05 . . . . . . . . . . 5133 1 78 . 1 1 30 30 ARG C C 13 180.43 0.05 . . . . . . . . . . 5133 1 79 . 1 1 31 31 CYS H H 1 8.58 0.02 . . . . . . . . . . 5133 1 80 . 1 1 31 31 CYS N N 15 120.12 0.05 . . . . . . . . . . 5133 1 81 . 1 1 31 31 CYS C C 13 177.52 0.05 . . . . . . . . . . 5133 1 82 . 1 1 32 32 ARG H H 1 7.34 0.02 . . . . . . . . . . 5133 1 83 . 1 1 32 32 ARG N N 15 120.68 0.05 . . . . . . . . . . 5133 1 84 . 1 1 32 32 ARG C C 13 178.71 0.05 . . . . . . . . . . 5133 1 85 . 1 1 33 33 GLU H H 1 8.54 0.02 . . . . . . . . . . 5133 1 86 . 1 1 33 33 GLU N N 15 117.56 0.05 . . . . . . . . . . 5133 1 87 . 1 1 33 33 GLU C C 13 178.50 0.05 . . . . . . . . . . 5133 1 88 . 1 1 34 34 ASN H H 1 8.67 0.02 . . . . . . . . . . 5133 1 89 . 1 1 34 34 ASN N N 15 113.23 0.05 . . . . . . . . . . 5133 1 90 . 1 1 34 34 ASN C C 13 176.73 0.05 . . . . . . . . . . 5133 1 91 . 1 1 35 35 LYS H H 1 6.99 0.02 . . . . . . . . . . 5133 1 92 . 1 1 35 35 LYS N N 15 114.67 0.05 . . . . . . . . . . 5133 1 93 . 1 1 35 35 LYS C C 13 177.12 0.05 . . . . . . . . . . 5133 1 94 . 1 1 36 36 GLY H H 1 7.52 0.02 . . . . . . . . . . 5133 1 95 . 1 1 36 36 GLY N N 15 108.92 0.05 . . . . . . . . . . 5133 1 96 . 1 1 36 36 GLY C C 13 174.37 0.05 . . . . . . . . . . 5133 1 97 . 1 1 37 37 ALA H H 1 7.18 0.02 . . . . . . . . . . 5133 1 98 . 1 1 37 37 ALA N N 15 120.96 0.05 . . . . . . . . . . 5133 1 99 . 1 1 37 37 ALA C C 13 175.32 0.05 . . . . . . . . . . 5133 1 100 . 1 1 38 38 LYS H H 1 7.91 0.02 . . . . . . . . . . 5133 1 101 . 1 1 38 38 LYS N N 15 117.33 0.05 . . . . . . . . . . 5133 1 102 . 1 1 38 38 LYS C C 13 176.65 0.05 . . . . . . . . . . 5133 1 103 . 1 1 39 39 GLY H H 1 7.32 0.02 . . . . . . . . . . 5133 1 104 . 1 1 39 39 GLY N N 15 105.34 0.05 . . . . . . . . . . 5133 1 105 . 1 1 39 39 GLY C C 13 172.23 0.05 . . . . . . . . . . 5133 1 106 . 1 1 40 40 GLY H H 1 7.44 0.02 . . . . . . . . . . 5133 1 107 . 1 1 40 40 GLY N N 15 110.11 0.05 . . . . . . . . . . 5133 1 108 . 1 1 40 40 GLY C C 13 170.93 0.05 . . . . . . . . . . 5133 1 109 . 1 1 41 41 ARG H H 1 9.68 0.02 . . . . . . . . . . 5133 1 110 . 1 1 41 41 ARG N N 15 121.67 0.05 . . . . . . . . . . 5133 1 111 . 1 1 41 41 ARG C C 13 173.32 0.05 . . . . . . . . . . 5133 1 112 . 1 1 42 42 CYS H H 1 8.85 0.02 . . . . . . . . . . 5133 1 113 . 1 1 42 42 CYS N N 15 123.05 0.05 . . . . . . . . . . 5133 1 114 . 1 1 42 42 CYS C C 13 174.08 0.05 . . . . . . . . . . 5133 1 115 . 1 1 43 43 ARG H H 1 8.97 0.02 . . . . . . . . . . 5133 1 116 . 1 1 43 43 ARG N N 15 127.09 0.05 . . . . . . . . . . 5133 1 117 . 1 1 43 43 ARG C C 13 175.03 0.05 . . . . . . . . . . 5133 1 118 . 1 1 44 44 TRP H H 1 9.31 0.02 . . . . . . . . . . 5133 1 119 . 1 1 44 44 TRP N N 15 133.36 0.05 . . . . . . . . . . 5133 1 120 . 1 1 44 44 TRP C C 13 176.80 0.05 . . . . . . . . . . 5133 1 121 . 1 1 45 45 GLY H H 1 8.72 0.02 . . . . . . . . . . 5133 1 122 . 1 1 45 45 GLY N N 15 113.76 0.05 . . . . . . . . . . 5133 1 123 . 1 1 45 45 GLY C C 13 173.52 0.05 . . . . . . . . . . 5133 1 124 . 1 1 46 46 GLN H H 1 8.66 0.02 . . . . . . . . . . 5133 1 125 . 1 1 46 46 GLN N N 15 123.84 0.05 . . . . . . . . . . 5133 1 126 . 1 1 46 46 GLN C C 13 177.43 0.05 . . . . . . . . . . 5133 1 127 . 1 1 47 47 GLY H H 1 8.86 0.02 . . . . . . . . . . 5133 1 128 . 1 1 47 47 GLY N N 15 113.29 0.05 . . . . . . . . . . 5133 1 129 . 1 1 47 47 GLY C C 13 174.97 0.05 . . . . . . . . . . 5133 1 130 . 1 1 48 48 SER H H 1 8.66 0.02 . . . . . . . . . . 5133 1 131 . 1 1 48 48 SER N N 15 120.10 0.05 . . . . . . . . . . 5133 1 132 . 1 1 48 48 SER C C 13 173.71 0.05 . . . . . . . . . . 5133 1 133 . 1 1 49 49 ASN H H 1 7.90 0.02 . . . . . . . . . . 5133 1 134 . 1 1 49 49 ASN N N 15 121.34 0.05 . . . . . . . . . . 5133 1 135 . 1 1 49 49 ASN C C 13 173.35 0.05 . . . . . . . . . . 5133 1 136 . 1 1 50 50 VAL H H 1 7.92 0.02 . . . . . . . . . . 5133 1 137 . 1 1 50 50 VAL N N 15 123.16 0.05 . . . . . . . . . . 5133 1 138 . 1 1 50 50 VAL C C 13 172.36 0.05 . . . . . . . . . . 5133 1 139 . 1 1 51 51 LYS H H 1 7.69 0.02 . . . . . . . . . . 5133 1 140 . 1 1 51 51 LYS N N 15 124.31 0.05 . . . . . . . . . . 5133 1 141 . 1 1 51 51 LYS C C 13 174.29 0.05 . . . . . . . . . . 5133 1 142 . 1 1 52 52 CYS H H 1 9.53 0.02 . . . . . . . . . . 5133 1 143 . 1 1 52 52 CYS N N 15 121.41 0.05 . . . . . . . . . . 5133 1 144 . 1 1 52 52 CYS C C 13 172.21 0.05 . . . . . . . . . . 5133 1 145 . 1 1 53 53 LEU H H 1 9.13 0.02 . . . . . . . . . . 5133 1 146 . 1 1 53 53 LEU N N 15 130.37 0.05 . . . . . . . . . . 5133 1 147 . 1 1 53 53 LEU C C 13 175.19 0.05 . . . . . . . . . . 5133 1 148 . 1 1 54 54 CYS H H 1 8.99 0.02 . . . . . . . . . . 5133 1 149 . 1 1 54 54 CYS N N 15 122.07 0.05 . . . . . . . . . . 5133 1 150 . 1 1 54 54 CYS C C 13 172.44 0.05 . . . . . . . . . . 5133 1 151 . 1 1 55 55 ASP H H 1 7.87 0.02 . . . . . . . . . . 5133 1 152 . 1 1 55 55 ASP N N 15 122.90 0.05 . . . . . . . . . . 5133 1 153 . 1 1 55 55 ASP C C 13 175.82 0.05 . . . . . . . . . . 5133 1 154 . 1 1 56 56 PHE H H 1 9.73 0.02 . . . . . . . . . . 5133 1 155 . 1 1 56 56 PHE N N 15 125.77 0.05 . . . . . . . . . . 5133 1 156 . 1 1 56 56 PHE C C 13 175.41 0.05 . . . . . . . . . . 5133 1 157 . 1 1 57 57 CYS H H 1 9.21 0.02 . . . . . . . . . . 5133 1 158 . 1 1 57 57 CYS N N 15 120.36 0.05 . . . . . . . . . . 5133 1 159 . 1 1 57 57 CYS C C 13 174.17 0.05 . . . . . . . . . . 5133 1 160 . 1 1 58 58 GLY H H 1 8.66 0.02 . . . . . . . . . . 5133 1 161 . 1 1 58 58 GLY N N 15 110.96 0.05 . . . . . . . . . . 5133 1 162 . 1 1 58 58 GLY C C 13 172.20 0.05 . . . . . . . . . . 5133 1 163 . 1 1 59 59 ASP H H 1 8.10 0.02 . . . . . . . . . . 5133 1 164 . 1 1 59 59 ASP N N 15 119.80 0.05 . . . . . . . . . . 5133 1 165 . 1 1 59 59 ASP C C 13 176.98 0.05 . . . . . . . . . . 5133 1 166 . 1 1 60 60 THR H H 1 8.10 0.02 . . . . . . . . . . 5133 1 167 . 1 1 60 60 THR N N 15 119.08 0.05 . . . . . . . . . . 5133 1 168 . 1 1 60 60 THR C C 13 175.60 0.05 . . . . . . . . . . 5133 1 169 . 1 1 62 62 GLN H H 1 7.51 0.02 . . . . . . . . . . 5133 1 170 . 1 1 62 62 GLN N N 15 126.31 0.05 . . . . . . . . . . 5133 1 stop_ save_