data_5272 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5272 _Entry.Title ; 1H, 13C and 15N chemical shift assignments of Schistocerca gregaria chymotrypsin inhibitor ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 2002-02-05 _Entry.Accession_date 2002-02-05 _Entry.Last_release_date . _Entry.Original_release_date . _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 Zoltan Gaspari . . . 5272 2 Andras Patthy . . . 5272 3 Laszlo Graf . . . 5272 4 Andras Patthy . . . 5272 5 Borbala Szenthe . . . 5272 6 Attila Nagy . . . 5272 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5272 heteronucl_T1_relaxation 1 5272 heteronucl_T2_relaxation 1 5272 heteronucl_NOEs 1 5272 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 198 5272 '15N chemical shifts' 31 5272 'T1 relaxation values' 30 5272 'T2 relaxation values' 30 5272 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 . . 2011-08-10 . update BMRB 'T1 and T2 units changed from s to s-1' 5272 2 . . 2005-10-29 . update author '15N chemical shifts and relaxation data added' 5272 3 . . 2002-02-05 . original author 'original release' 5272 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 6881 '1H and 15N chemical shift assignments of Schistocerca gregaria chymotrypsin inhibitor complexed with bovine chymotrypsin' 5272 BMRB 6880 '1H and 15N chemical shift assignments of Schistocerca gregaria chymotrypsin inhibitor at pH=6.0' 5272 BMRB 5273 '1H chemical shift assignments for SGCI[L30R, K31M]' 5272 BMRB 5274 '1H Chemical shift assignments of Schistocerca gregaria trypsin inhibitor' 5272 stop_ save_ ############### # Citations # ############### save_unlabeled_citation _Citation.Sf_category citations _Citation.Sf_framecode unlabeled_citation _Citation.Entry_ID 5272 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 11856311 _Citation.Full_citation . _Citation.Title ; Comparative structure analysis of proteinase inhibitors from the desert locust, Schistocerca gregaria ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Eur. J. Biochem.' _Citation.Journal_name_full . _Citation.Journal_volume 269 _Citation.Journal_issue 2 _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 527 _Citation.Page_last 537 _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 Zoltan Gaspari . . . 5272 1 2 Andras Patthy . . . 5272 1 3 Laszlo Graf . . . 5272 1 4 Andras Patthy . . . 5272 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID SGCI 5272 1 'protease inhibitor' 5272 1 Schistocerca 5272 1 stop_ save_ save_15Nlabel_citation _Citation.Sf_category citations _Citation.Sf_framecode 15Nlabel_citation _Citation.Entry_ID 5272 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15035609 _Citation.Full_citation . _Citation.Title ; Same fold with different mobility: backbone dynamics of small protease inhibitors from the desert locust, Schistocerca gregaria ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 43 _Citation.Journal_issue 12 _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 3376 _Citation.Page_last 3384 _Citation.Year 2004 _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 Borbala Szenthe . . . 5272 2 2 Zoltan Gaspari . . . 5272 2 3 Attila Nagy . . . 5272 2 4 Andras Patthy . . . 5272 2 5 Laszlo Graf . . . 5272 2 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID SGCI 5272 2 'protease inhibitor' 5272 2 Schistocerca 5272 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_SGCI _Assembly.Sf_category assembly _Assembly.Sf_framecode system_SGCI _Assembly.Entry_ID 5272 _Assembly.ID 1 _Assembly.Name 'Schistocerca gregaria chymotrypsin inhibitor' _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 5272 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 sgci 1 $sgci . . . native . . . . . 5272 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 17 17 SG . 1 . 1 CYS 28 28 SG . . . . . . . . . . 5272 1 2 disulfide single . 1 . 1 CYS 14 14 SG . 1 . 1 CYS 33 33 SG . . . . . . . . . . 5272 1 3 disulfide single . 1 . 1 CYS 4 4 SG . 1 . 1 CYS 19 19 SG . . . . . . . . . . 5272 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 1KGM . SGCI . . . . 5272 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Schistocerca gregaria chymotrypsin inhibitor' system 5272 1 SGCI abbreviation 5272 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'protease inhibitor' 5272 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_sgci _Entity.Sf_category entity _Entity.Sf_framecode sgci _Entity.Entry_ID 5272 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Schistocerca gregaria chymotrypsin inhibitor' _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 ; EVTCEPGTTFKDKCNTCRCG SDGKSAACTLKACPQ ; _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 35 _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 O46162 . 'Serine protease inhibitor I/II precursor [Contains: Protease inhibitor SGPI-1 (Schistocerca gregaria trypsin inhibitor) (SGTI); Protease inhibitor SGPI-2 (Schistocerca gregaria chymotrypsin inhibitor) (SGCI)]' . . . . . 100.00 92 100.00 100.00 3.44e-11 . . . . 5272 1 . . EMBL CAA70818 . 'serine protease inhibitor I [Schistocerca gregaria]' . . . . . 100.00 92 100.00 100.00 3.44e-11 . . . . 5272 1 . . PDB 1KGM . 'Solution Structure Of The Small Serine Protease Inhibitor Sgci' . . . . . 100.00 35 100.00 100.00 3.30e-11 . . . . 5272 1 . . BMRB 6881 . 'Schistocerca gregaria chymotrypsin inhibitor' . . . . . 100.00 35 100.00 100.00 3.30e-11 . . . . 5272 1 . . BMRB 6880 . 'Schistocerca gregaria chymotrypsin inhibitor' . . . . . 100.00 35 100.00 100.00 3.30e-11 . . . . 5272 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Schistocerca gregaria chymotrypsin inhibitor' common 5272 1 SGCI abbreviation 5272 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 . GLU . 5272 1 2 . VAL . 5272 1 3 . THR . 5272 1 4 . CYS . 5272 1 5 . GLU . 5272 1 6 . PRO . 5272 1 7 . GLY . 5272 1 8 . THR . 5272 1 9 . THR . 5272 1 10 . PHE . 5272 1 11 . LYS . 5272 1 12 . ASP . 5272 1 13 . LYS . 5272 1 14 . CYS . 5272 1 15 . ASN . 5272 1 16 . THR . 5272 1 17 . CYS . 5272 1 18 . ARG . 5272 1 19 . CYS . 5272 1 20 . GLY . 5272 1 21 . SER . 5272 1 22 . ASP . 5272 1 23 . GLY . 5272 1 24 . LYS . 5272 1 25 . SER . 5272 1 26 . ALA . 5272 1 27 . ALA . 5272 1 28 . CYS . 5272 1 29 . THR . 5272 1 30 . LEU . 5272 1 31 . LYS . 5272 1 32 . ALA . 5272 1 33 . CYS . 5272 1 34 . PRO . 5272 1 35 . GLN . 5272 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 . GLU 1 1 5272 1 . VAL 2 2 5272 1 . THR 3 3 5272 1 . CYS 4 4 5272 1 . GLU 5 5 5272 1 . PRO 6 6 5272 1 . GLY 7 7 5272 1 . THR 8 8 5272 1 . THR 9 9 5272 1 . PHE 10 10 5272 1 . LYS 11 11 5272 1 . ASP 12 12 5272 1 . LYS 13 13 5272 1 . CYS 14 14 5272 1 . ASN 15 15 5272 1 . THR 16 16 5272 1 . CYS 17 17 5272 1 . ARG 18 18 5272 1 . CYS 19 19 5272 1 . GLY 20 20 5272 1 . SER 21 21 5272 1 . ASP 22 22 5272 1 . GLY 23 23 5272 1 . LYS 24 24 5272 1 . SER 25 25 5272 1 . ALA 26 26 5272 1 . ALA 27 27 5272 1 . CYS 28 28 5272 1 . THR 29 29 5272 1 . LEU 30 30 5272 1 . LYS 31 31 5272 1 . ALA 32 32 5272 1 . CYS 33 33 5272 1 . PRO 34 34 5272 1 . GLN 35 35 5272 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 5272 _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 $sgci . 7010 . . 'Schistocerca Gregaria' 'desert locust' . . Eukaryota Metazoa Schistocerca Gregaria . . . brain . . . . . . . . . . . . . . . . . 5272 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 5272 _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 $sgci . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli 'BL21 DE3 pLysS' . . . . . . . . . . . . . . . SGTMCI-pET17b . . . ; Expression of the SGTMCI precursor molecule followed by CNBr cleavage. For the unlabeled sample, it is obtained by chemical synthesis, i.e., solid phase peptide synthesis, Fmoc strategy. ; . . 5272 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5272 _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 'Schistocerca gregaria chymotrypsin inhibitor' . . . 1 $sgci . . 2.5 . . mM . . . . 5272 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5272 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Schistocerca gregaria chymotrypsin inhibitor' [U-15N] . . 1 $sgci . . 1.5 . . mM . . . . 5272 2 stop_ save_ ####################### # Sample conditions # ####################### save_ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode ex-cond_1 _Sample_condition_list.Entry_ID 5272 _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 n/a 5272 1 temperature 300 1 K 5272 1 stop_ save_ ############################ # Computer software used # ############################ save_TRIAD_(SYBYL) _Software.Sf_category software _Software.Sf_framecode TRIAD_(SYBYL) _Software.Entry_ID 5272 _Software.ID 1 _Software.Name 'TRIAD (SYBYL)' _Software.Version 6.6 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Tripos, Inc.' . www.tripos.com 5272 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak assignment' 5272 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 5272 _Software.ID 2 _Software.Name XEASY _Software.Version 1.3.6 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'ETH Zurich' . xeasy@mol.bio.ethz.ch 5272 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak assignment' 5272 2 stop_ 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 5272 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5272 _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 DRX . 500 . . . 5272 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 5272 _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 COSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5272 1 2 '2D TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5272 1 3 '2D NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5272 1 4 '1H-15N HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5272 1 5 '3D TOCSY-HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5272 1 6 '3D NOESY-HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5272 1 7 '15N T1' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5272 1 8 '15N T2' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5272 1 9 '1H,15N NOE' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5272 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 5272 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D 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_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5272 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D 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_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5272 _NMR_spec_expt.ID 3 _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_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5272 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '1H-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_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5272 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '3D TOCSY-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_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 5272 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '3D NOESY-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_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 5272 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '15N T1' _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_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 5272 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name '15N T2' _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_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 5272 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name '1H,15N NOE' _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_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5272 _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 . . . . . . . . . 5272 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5272 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_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5272 _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_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 5272 1 . . 2 $sample_2 . 5272 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 2 2 VAL N N 15 123.81 0.05 . 1 . . . . . . . . 5272 1 2 . 1 1 2 2 VAL H H 1 8.50 0.01 . 1 . . . . . . . . 5272 1 3 . 1 1 2 2 VAL HA H 1 4.13 0.01 . 1 . . . . . . . . 5272 1 4 . 1 1 2 2 VAL HB H 1 1.87 0.01 . 1 . . . . . . . . 5272 1 5 . 1 1 2 2 VAL HG11 H 1 0.72 0.01 . 2 . . . . . . . . 5272 1 6 . 1 1 2 2 VAL HG12 H 1 0.72 0.01 . 2 . . . . . . . . 5272 1 7 . 1 1 2 2 VAL HG13 H 1 0.72 0.01 . 2 . . . . . . . . 5272 1 8 . 1 1 2 2 VAL HG21 H 1 0.82 0.01 . 2 . . . . . . . . 5272 1 9 . 1 1 2 2 VAL HG22 H 1 0.82 0.01 . 2 . . . . . . . . 5272 1 10 . 1 1 2 2 VAL HG23 H 1 0.82 0.01 . 2 . . . . . . . . 5272 1 11 . 1 1 3 3 THR N N 15 118.57 0.05 . 1 . . . . . . . . 5272 1 12 . 1 1 3 3 THR H H 1 7.95 0.01 . 1 . . . . . . . . 5272 1 13 . 1 1 3 3 THR HA H 1 4.72 0.01 . 1 . . . . . . . . 5272 1 14 . 1 1 3 3 THR HB H 1 4.01 0.01 . 1 . . . . . . . . 5272 1 15 . 1 1 3 3 THR HG21 H 1 1.11 0.01 . 1 . . . . . . . . 5272 1 16 . 1 1 3 3 THR HG22 H 1 1.11 0.01 . 1 . . . . . . . . 5272 1 17 . 1 1 3 3 THR HG23 H 1 1.11 0.01 . 1 . . . . . . . . 5272 1 18 . 1 1 4 4 CYS N N 15 120.51 0.05 . 1 . . . . . . . . 5272 1 19 . 1 1 4 4 CYS H H 1 8.53 0.01 . 1 . . . . . . . . 5272 1 20 . 1 1 4 4 CYS HA H 1 4.59 0.01 . 1 . . . . . . . . 5272 1 21 . 1 1 4 4 CYS HB2 H 1 2.42 0.01 . 2 . . . . . . . . 5272 1 22 . 1 1 4 4 CYS HB3 H 1 2.81 0.01 . 2 . . . . . . . . 5272 1 23 . 1 1 5 5 GLU N N 15 120.40 0.05 . 1 . . . . . . . . 5272 1 24 . 1 1 5 5 GLU H H 1 8.51 0.01 . 1 . . . . . . . . 5272 1 25 . 1 1 5 5 GLU HA H 1 4.70 0.01 . 1 . . . . . . . . 5272 1 26 . 1 1 5 5 GLU HB2 H 1 2.42 0.01 . 2 . . . . . . . . 5272 1 27 . 1 1 5 5 GLU HB3 H 1 2.45 0.01 . 2 . . . . . . . . 5272 1 28 . 1 1 5 5 GLU HG2 H 1 1.96 0.01 . 2 . . . . . . . . 5272 1 29 . 1 1 5 5 GLU HG3 H 1 2.01 0.01 . 2 . . . . . . . . 5272 1 30 . 1 1 6 6 PRO HA H 1 4.00 0.01 . 1 . . . . . . . . 5272 1 31 . 1 1 6 6 PRO HB2 H 1 1.88 0.01 . 2 . . . . . . . . 5272 1 32 . 1 1 6 6 PRO HB3 H 1 2.28 0.01 . 2 . . . . . . . . 5272 1 33 . 1 1 6 6 PRO HG2 H 1 1.27 0.01 . 2 . . . . . . . . 5272 1 34 . 1 1 6 6 PRO HG3 H 1 2.11 0.01 . 2 . . . . . . . . 5272 1 35 . 1 1 6 6 PRO HD2 H 1 3.68 0.01 . 2 . . . . . . . . 5272 1 36 . 1 1 6 6 PRO HD3 H 1 4.27 0.01 . 2 . . . . . . . . 5272 1 37 . 1 1 7 7 GLY N N 15 110.57 0.05 . 1 . . . . . . . . 5272 1 38 . 1 1 7 7 GLY H H 1 7.56 0.01 . 1 . . . . . . . . 5272 1 39 . 1 1 7 7 GLY HA2 H 1 3.71 0.01 . 2 . . . . . . . . 5272 1 40 . 1 1 7 7 GLY HA3 H 1 4.18 0.01 . 2 . . . . . . . . 5272 1 41 . 1 1 8 8 THR N N 15 111.27 0.05 . 1 . . . . . . . . 5272 1 42 . 1 1 8 8 THR H H 1 7.65 0.01 . 1 . . . . . . . . 5272 1 43 . 1 1 8 8 THR HA H 1 4.59 0.01 . 1 . . . . . . . . 5272 1 44 . 1 1 8 8 THR HB H 1 4.40 0.01 . 1 . . . . . . . . 5272 1 45 . 1 1 8 8 THR HG21 H 1 1.23 0.01 . 1 . . . . . . . . 5272 1 46 . 1 1 8 8 THR HG22 H 1 1.23 0.01 . 1 . . . . . . . . 5272 1 47 . 1 1 8 8 THR HG23 H 1 1.23 0.01 . 1 . . . . . . . . 5272 1 48 . 1 1 9 9 THR N N 15 115.41 0.05 . 1 . . . . . . . . 5272 1 49 . 1 1 9 9 THR H H 1 8.50 0.01 . 1 . . . . . . . . 5272 1 50 . 1 1 9 9 THR HA H 1 5.47 0.01 . 1 . . . . . . . . 5272 1 51 . 1 1 9 9 THR HB H 1 4.00 0.01 . 1 . . . . . . . . 5272 1 52 . 1 1 9 9 THR HG21 H 1 1.10 0.01 . 1 . . . . . . . . 5272 1 53 . 1 1 9 9 THR HG22 H 1 1.10 0.01 . 1 . . . . . . . . 5272 1 54 . 1 1 9 9 THR HG23 H 1 1.10 0.01 . 1 . . . . . . . . 5272 1 55 . 1 1 10 10 PHE N N 15 121.66 0.05 . 1 . . . . . . . . 5272 1 56 . 1 1 10 10 PHE H H 1 8.87 0.01 . 1 . . . . . . . . 5272 1 57 . 1 1 10 10 PHE HA H 1 5.01 0.01 . 1 . . . . . . . . 5272 1 58 . 1 1 10 10 PHE HB2 H 1 3.09 0.01 . 1 . . . . . . . . 5272 1 59 . 1 1 10 10 PHE HB3 H 1 3.09 0.01 . 1 . . . . . . . . 5272 1 60 . 1 1 10 10 PHE HD1 H 1 6.95 0.01 . 3 . . . . . . . . 5272 1 61 . 1 1 10 10 PHE HE1 H 1 7.03 0.01 . 3 . . . . . . . . 5272 1 62 . 1 1 10 10 PHE HZ H 1 6.86 0.01 . 1 . . . . . . . . 5272 1 63 . 1 1 11 11 LYS N N 15 120.28 0.05 . 1 . . . . . . . . 5272 1 64 . 1 1 11 11 LYS H H 1 8.73 0.01 . 1 . . . . . . . . 5272 1 65 . 1 1 11 11 LYS HA H 1 4.74 0.01 . 1 . . . . . . . . 5272 1 66 . 1 1 11 11 LYS HB2 H 1 1.76 0.01 . 2 . . . . . . . . 5272 1 67 . 1 1 11 11 LYS HB3 H 1 1.83 0.01 . 2 . . . . . . . . 5272 1 68 . 1 1 11 11 LYS HG2 H 1 1.36 0.01 . 2 . . . . . . . . 5272 1 69 . 1 1 11 11 LYS HG3 H 1 1.48 0.01 . 2 . . . . . . . . 5272 1 70 . 1 1 11 11 LYS HD2 H 1 1.60 0.01 . 1 . . . . . . . . 5272 1 71 . 1 1 11 11 LYS HD3 H 1 1.60 0.01 . 1 . . . . . . . . 5272 1 72 . 1 1 11 11 LYS HE2 H 1 2.89 0.01 . 1 . . . . . . . . 5272 1 73 . 1 1 11 11 LYS HE3 H 1 2.89 0.01 . 1 . . . . . . . . 5272 1 74 . 1 1 11 11 LYS HZ1 H 1 7.39 0.01 . 1 . . . . . . . . 5272 1 75 . 1 1 11 11 LYS HZ2 H 1 7.39 0.01 . 1 . . . . . . . . 5272 1 76 . 1 1 11 11 LYS HZ3 H 1 7.39 0.01 . 1 . . . . . . . . 5272 1 77 . 1 1 12 12 ASP N N 15 121.69 0.05 . 1 . . . . . . . . 5272 1 78 . 1 1 12 12 ASP H H 1 8.18 0.01 . 1 . . . . . . . . 5272 1 79 . 1 1 12 12 ASP HA H 1 4.80 0.01 . 1 . . . . . . . . 5272 1 80 . 1 1 12 12 ASP HB2 H 1 2.54 0.01 . 2 . . . . . . . . 5272 1 81 . 1 1 12 12 ASP HB3 H 1 2.71 0.01 . 2 . . . . . . . . 5272 1 82 . 1 1 13 13 LYS N N 15 124.68 0.05 . 1 . . . . . . . . 5272 1 83 . 1 1 13 13 LYS H H 1 9.44 0.01 . 1 . . . . . . . . 5272 1 84 . 1 1 13 13 LYS HA H 1 3.77 0.01 . 1 . . . . . . . . 5272 1 85 . 1 1 13 13 LYS HB2 H 1 1.88 0.01 . 2 . . . . . . . . 5272 1 86 . 1 1 13 13 LYS HB3 H 1 2.18 0.01 . 2 . . . . . . . . 5272 1 87 . 1 1 13 13 LYS HG2 H 1 1.47 0.01 . 2 . . . . . . . . 5272 1 88 . 1 1 13 13 LYS HG3 H 1 1.58 0.01 . 2 . . . . . . . . 5272 1 89 . 1 1 14 14 CYS N N 15 118.93 0.05 . 1 . . . . . . . . 5272 1 90 . 1 1 14 14 CYS H H 1 8.40 0.01 . 1 . . . . . . . . 5272 1 91 . 1 1 14 14 CYS HA H 1 4.88 0.01 . 1 . . . . . . . . 5272 1 92 . 1 1 14 14 CYS HB2 H 1 3.11 0.01 . 2 . . . . . . . . 5272 1 93 . 1 1 14 14 CYS HB3 H 1 3.31 0.01 . 2 . . . . . . . . 5272 1 94 . 1 1 15 15 ASN N N 15 122.06 0.05 . 1 . . . . . . . . 5272 1 95 . 1 1 15 15 ASN H H 1 8.30 0.01 . 1 . . . . . . . . 5272 1 96 . 1 1 15 15 ASN HA H 1 4.79 0.01 . 1 . . . . . . . . 5272 1 97 . 1 1 15 15 ASN HB2 H 1 2.59 0.01 . 2 . . . . . . . . 5272 1 98 . 1 1 15 15 ASN HB3 H 1 2.82 0.01 . 2 . . . . . . . . 5272 1 99 . 1 1 15 15 ASN HD21 H 1 7.99 0.01 . 2 . . . . . . . . 5272 1 100 . 1 1 15 15 ASN HD22 H 1 8.21 0.01 . 2 . . . . . . . . 5272 1 101 . 1 1 16 16 THR N N 15 115.81 0.05 . 1 . . . . . . . . 5272 1 102 . 1 1 16 16 THR H H 1 8.16 0.01 . 1 . . . . . . . . 5272 1 103 . 1 1 16 16 THR HA H 1 4.50 0.01 . 1 . . . . . . . . 5272 1 104 . 1 1 16 16 THR HB H 1 3.86 0.01 . 1 . . . . . . . . 5272 1 105 . 1 1 16 16 THR HG21 H 1 1.06 0.01 . 1 . . . . . . . . 5272 1 106 . 1 1 16 16 THR HG22 H 1 1.06 0.01 . 1 . . . . . . . . 5272 1 107 . 1 1 16 16 THR HG23 H 1 1.06 0.01 . 1 . . . . . . . . 5272 1 108 . 1 1 17 17 CYS N N 15 123.83 0.05 . 1 . . . . . . . . 5272 1 109 . 1 1 17 17 CYS H H 1 8.91 0.01 . 1 . . . . . . . . 5272 1 110 . 1 1 17 17 CYS HA H 1 5.18 0.01 . 1 . . . . . . . . 5272 1 111 . 1 1 17 17 CYS HB2 H 1 1.86 0.01 . 1 . . . . . . . . 5272 1 112 . 1 1 17 17 CYS HB3 H 1 1.06 0.01 . 1 . . . . . . . . 5272 1 113 . 1 1 18 18 ARG N N 15 121.44 0.05 . 1 . . . . . . . . 5272 1 114 . 1 1 18 18 ARG H H 1 8.57 0.01 . 1 . . . . . . . . 5272 1 115 . 1 1 18 18 ARG HA H 1 4.91 0.01 . 1 . . . . . . . . 5272 1 116 . 1 1 18 18 ARG HB2 H 1 1.64 0.01 . 2 . . . . . . . . 5272 1 117 . 1 1 18 18 ARG HB3 H 1 1.76 0.01 . 2 . . . . . . . . 5272 1 118 . 1 1 18 18 ARG HG2 H 1 1.42 0.01 . 2 . . . . . . . . 5272 1 119 . 1 1 18 18 ARG HG3 H 1 1.48 0.01 . 2 . . . . . . . . 5272 1 120 . 1 1 18 18 ARG HD2 H 1 3.09 0.01 . 1 . . . . . . . . 5272 1 121 . 1 1 18 18 ARG HD3 H 1 3.09 0.01 . 1 . . . . . . . . 5272 1 122 . 1 1 18 18 ARG HE H 1 7.05 0.01 . 1 . . . . . . . . 5272 1 123 . 1 1 19 19 CYS N N 15 128.49 0.05 . 1 . . . . . . . . 5272 1 124 . 1 1 19 19 CYS H H 1 9.40 0.01 . 1 . . . . . . . . 5272 1 125 . 1 1 19 19 CYS HA H 1 4.71 0.01 . 1 . . . . . . . . 5272 1 126 . 1 1 19 19 CYS HB2 H 1 2.89 0.01 . 2 . . . . . . . . 5272 1 127 . 1 1 19 19 CYS HB3 H 1 3.33 0.01 . 2 . . . . . . . . 5272 1 128 . 1 1 20 20 GLY N N 15 118.96 0.05 . 1 . . . . . . . . 5272 1 129 . 1 1 20 20 GLY H H 1 9.12 0.01 . 1 . . . . . . . . 5272 1 130 . 1 1 20 20 GLY HA2 H 1 3.89 0.01 . 2 . . . . . . . . 5272 1 131 . 1 1 20 20 GLY HA3 H 1 4.24 0.01 . 2 . . . . . . . . 5272 1 132 . 1 1 21 21 SER N N 15 115.40 0.05 . 1 . . . . . . . . 5272 1 133 . 1 1 21 21 SER H H 1 8.66 0.01 . 1 . . . . . . . . 5272 1 134 . 1 1 21 21 SER HA H 1 4.09 0.01 . 1 . . . . . . . . 5272 1 135 . 1 1 21 21 SER HB2 H 1 3.90 0.01 . 1 . . . . . . . . 5272 1 136 . 1 1 21 21 SER HB3 H 1 3.90 0.01 . 1 . . . . . . . . 5272 1 137 . 1 1 22 22 ASP N N 15 116.98 0.05 . 1 . . . . . . . . 5272 1 138 . 1 1 22 22 ASP H H 1 7.99 0.01 . 1 . . . . . . . . 5272 1 139 . 1 1 22 22 ASP HA H 1 4.53 0.01 . 1 . . . . . . . . 5272 1 140 . 1 1 22 22 ASP HB2 H 1 2.70 0.01 . 2 . . . . . . . . 5272 1 141 . 1 1 22 22 ASP HB3 H 1 2.96 0.01 . 2 . . . . . . . . 5272 1 142 . 1 1 23 23 GLY N N 15 108.30 0.05 . 1 . . . . . . . . 5272 1 143 . 1 1 23 23 GLY H H 1 7.88 0.01 . 1 . . . . . . . . 5272 1 144 . 1 1 23 23 GLY HA2 H 1 3.96 0.01 . 2 . . . . . . . . 5272 1 145 . 1 1 23 23 GLY HA3 H 1 4.16 0.01 . 2 . . . . . . . . 5272 1 146 . 1 1 24 24 LYS N N 15 117.95 0.05 . 1 . . . . . . . . 5272 1 147 . 1 1 24 24 LYS H H 1 7.87 0.01 . 1 . . . . . . . . 5272 1 148 . 1 1 24 24 LYS HA H 1 4.98 0.01 . 1 . . . . . . . . 5272 1 149 . 1 1 24 24 LYS HB2 H 1 1.49 0.01 . 2 . . . . . . . . 5272 1 150 . 1 1 24 24 LYS HB3 H 1 1.98 0.01 . 2 . . . . . . . . 5272 1 151 . 1 1 24 24 LYS HG2 H 1 1.29 0.01 . 2 . . . . . . . . 5272 1 152 . 1 1 24 24 LYS HG3 H 1 1.31 0.01 . 2 . . . . . . . . 5272 1 153 . 1 1 24 24 LYS HD2 H 1 1.60 0.01 . 2 . . . . . . . . 5272 1 154 . 1 1 24 24 LYS HD3 H 1 1.67 0.01 . 2 . . . . . . . . 5272 1 155 . 1 1 24 24 LYS HE2 H 1 2.94 0.01 . 1 . . . . . . . . 5272 1 156 . 1 1 24 24 LYS HE3 H 1 2.94 0.01 . 1 . . . . . . . . 5272 1 157 . 1 1 24 24 LYS HZ1 H 1 7.47 0.01 . 1 . . . . . . . . 5272 1 158 . 1 1 24 24 LYS HZ2 H 1 7.47 0.01 . 1 . . . . . . . . 5272 1 159 . 1 1 24 24 LYS HZ3 H 1 7.47 0.01 . 1 . . . . . . . . 5272 1 160 . 1 1 25 25 SER N N 15 113.55 0.05 . 1 . . . . . . . . 5272 1 161 . 1 1 25 25 SER H H 1 7.78 0.01 . 1 . . . . . . . . 5272 1 162 . 1 1 25 25 SER HA H 1 4.52 0.01 . 1 . . . . . . . . 5272 1 163 . 1 1 25 25 SER HB2 H 1 3.77 0.01 . 2 . . . . . . . . 5272 1 164 . 1 1 25 25 SER HB3 H 1 3.98 0.01 . 2 . . . . . . . . 5272 1 165 . 1 1 26 26 ALA N N 15 121.81 0.05 . 1 . . . . . . . . 5272 1 166 . 1 1 26 26 ALA H H 1 8.65 0.01 . 1 . . . . . . . . 5272 1 167 . 1 1 26 26 ALA HA H 1 4.92 0.01 . 1 . . . . . . . . 5272 1 168 . 1 1 26 26 ALA HB1 H 1 1.36 0.01 . 1 . . . . . . . . 5272 1 169 . 1 1 26 26 ALA HB2 H 1 1.36 0.01 . 1 . . . . . . . . 5272 1 170 . 1 1 26 26 ALA HB3 H 1 1.36 0.01 . 1 . . . . . . . . 5272 1 171 . 1 1 27 27 ALA N N 15 124.65 0.05 . 1 . . . . . . . . 5272 1 172 . 1 1 27 27 ALA H H 1 8.08 0.01 . 1 . . . . . . . . 5272 1 173 . 1 1 27 27 ALA HA H 1 4.70 0.01 . 1 . . . . . . . . 5272 1 174 . 1 1 27 27 ALA HB1 H 1 1.35 0.01 . 1 . . . . . . . . 5272 1 175 . 1 1 27 27 ALA HB2 H 1 1.35 0.01 . 1 . . . . . . . . 5272 1 176 . 1 1 27 27 ALA HB3 H 1 1.35 0.01 . 1 . . . . . . . . 5272 1 177 . 1 1 28 28 CYS N N 15 123.28 0.05 . 1 . . . . . . . . 5272 1 178 . 1 1 28 28 CYS H H 1 8.76 0.01 . 1 . . . . . . . . 5272 1 179 . 1 1 28 28 CYS HA H 1 5.56 0.01 . 1 . . . . . . . . 5272 1 180 . 1 1 28 28 CYS HB2 H 1 2.83 0.01 . 2 . . . . . . . . 5272 1 181 . 1 1 28 28 CYS HB3 H 1 2.96 0.01 . 2 . . . . . . . . 5272 1 182 . 1 1 29 29 THR N N 15 113.29 0.05 . 1 . . . . . . . . 5272 1 183 . 1 1 29 29 THR H H 1 8.43 0.01 . 1 . . . . . . . . 5272 1 184 . 1 1 29 29 THR HA H 1 4.23 0.01 . 1 . . . . . . . . 5272 1 185 . 1 1 29 29 THR HB H 1 4.47 0.01 . 1 . . . . . . . . 5272 1 186 . 1 1 29 29 THR HG21 H 1 1.33 0.01 . 1 . . . . . . . . 5272 1 187 . 1 1 29 29 THR HG22 H 1 1.33 0.01 . 1 . . . . . . . . 5272 1 188 . 1 1 29 29 THR HG23 H 1 1.33 0.01 . 1 . . . . . . . . 5272 1 189 . 1 1 30 30 LEU N N 15 122.61 0.05 . 1 . . . . . . . . 5272 1 190 . 1 1 30 30 LEU H H 1 8.32 0.01 . 1 . . . . . . . . 5272 1 191 . 1 1 30 30 LEU HA H 1 4.46 0.01 . 1 . . . . . . . . 5272 1 192 . 1 1 30 30 LEU HB2 H 1 1.45 0.01 . 2 . . . . . . . . 5272 1 193 . 1 1 30 30 LEU HB3 H 1 1.67 0.01 . 2 . . . . . . . . 5272 1 194 . 1 1 30 30 LEU HG H 1 1.53 0.01 . 1 . . . . . . . . 5272 1 195 . 1 1 30 30 LEU HD11 H 1 0.73 0.01 . 2 . . . . . . . . 5272 1 196 . 1 1 30 30 LEU HD12 H 1 0.73 0.01 . 2 . . . . . . . . 5272 1 197 . 1 1 30 30 LEU HD13 H 1 0.73 0.01 . 2 . . . . . . . . 5272 1 198 . 1 1 30 30 LEU HD21 H 1 0.88 0.01 . 2 . . . . . . . . 5272 1 199 . 1 1 30 30 LEU HD22 H 1 0.88 0.01 . 2 . . . . . . . . 5272 1 200 . 1 1 30 30 LEU HD23 H 1 0.88 0.01 . 2 . . . . . . . . 5272 1 201 . 1 1 31 31 LYS N N 15 122.84 0.05 . 1 . . . . . . . . 5272 1 202 . 1 1 31 31 LYS H H 1 8.50 0.01 . 1 . . . . . . . . 5272 1 203 . 1 1 31 31 LYS HA H 1 4.18 0.01 . 1 . . . . . . . . 5272 1 204 . 1 1 31 31 LYS HB2 H 1 1.41 0.01 . 2 . . . . . . . . 5272 1 205 . 1 1 31 31 LYS HB3 H 1 1.73 0.01 . 2 . . . . . . . . 5272 1 206 . 1 1 32 32 ALA N N 15 125.79 0.05 . 1 . . . . . . . . 5272 1 207 . 1 1 32 32 ALA H H 1 8.46 0.01 . 1 . . . . . . . . 5272 1 208 . 1 1 32 32 ALA HA H 1 4.31 0.01 . 1 . . . . . . . . 5272 1 209 . 1 1 32 32 ALA HB1 H 1 1.33 0.01 . 1 . . . . . . . . 5272 1 210 . 1 1 32 32 ALA HB2 H 1 1.33 0.01 . 1 . . . . . . . . 5272 1 211 . 1 1 32 32 ALA HB3 H 1 1.33 0.01 . 1 . . . . . . . . 5272 1 212 . 1 1 33 33 CYS N N 15 121.80 0.05 . 1 . . . . . . . . 5272 1 213 . 1 1 33 33 CYS H H 1 8.58 0.01 . 1 . . . . . . . . 5272 1 214 . 1 1 33 33 CYS HA H 1 5.14 0.01 . 1 . . . . . . . . 5272 1 215 . 1 1 33 33 CYS HB2 H 1 2.76 0.01 . 2 . . . . . . . . 5272 1 216 . 1 1 33 33 CYS HB3 H 1 3.45 0.01 . 2 . . . . . . . . 5272 1 217 . 1 1 34 34 PRO HA H 1 4.42 0.01 . 1 . . . . . . . . 5272 1 218 . 1 1 34 34 PRO HB2 H 1 1.95 0.01 . 2 . . . . . . . . 5272 1 219 . 1 1 34 34 PRO HB3 H 1 2.28 0.01 . 2 . . . . . . . . 5272 1 220 . 1 1 34 34 PRO HG2 H 1 2.02 0.01 . 1 . . . . . . . . 5272 1 221 . 1 1 34 34 PRO HG3 H 1 2.02 0.01 . 1 . . . . . . . . 5272 1 222 . 1 1 34 34 PRO HD2 H 1 3.68 0.01 . 2 . . . . . . . . 5272 1 223 . 1 1 34 34 PRO HD3 H 1 3.80 0.01 . 2 . . . . . . . . 5272 1 224 . 1 1 35 35 GLN H H 1 8.32 0.01 . 1 . . . . . . . . 5272 1 225 . 1 1 35 35 GLN HA H 1 4.19 0.01 . 1 . . . . . . . . 5272 1 226 . 1 1 35 35 GLN HB2 H 1 1.93 0.01 . 2 . . . . . . . . 5272 1 227 . 1 1 35 35 GLN HB3 H 1 2.33 0.01 . 2 . . . . . . . . 5272 1 228 . 1 1 35 35 GLN HG2 H 1 2.14 0.01 . 1 . . . . . . . . 5272 1 229 . 1 1 35 35 GLN HG3 H 1 2.14 0.01 . 1 . . . . . . . . 5272 1 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronuclear_NOE _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_NOE _Heteronucl_NOE_list.Entry_ID 5272 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $ex-cond_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 500 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'relative intensities' _Heteronucl_NOE_list.NOE_ref_val . _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID . . 2 $sample_2 . 5272 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 2 2 VAL N . . . 1 1 2 2 VAL H . . -0.538 0.050 . . . . . . . . . . 5272 1 2 . 1 1 3 3 THR N . . . 1 1 3 3 THR H . . 0.039 0.050 . . . . . . . . . . 5272 1 3 . 1 1 4 4 CYS N . . . 1 1 4 4 CYS H . . 0.408 0.050 . . . . . . . . . . 5272 1 4 . 1 1 5 5 GLU N . . . 1 1 5 5 GLU H . . 0.448 0.050 . . . . . . . . . . 5272 1 5 . 1 1 7 7 GLY N . . . 1 1 7 7 GLY H . . 0.280 0.050 . . . . . . . . . . 5272 1 6 . 1 1 8 8 THR N . . . 1 1 8 8 THR H . . 0.368 0.050 . . . . . . . . . . 5272 1 7 . 1 1 9 9 THR N . . . 1 1 9 9 THR H . . 0.365 0.050 . . . . . . . . . . 5272 1 8 . 1 1 10 10 PHE N . . . 1 1 10 10 PHE H . . 0.309 0.050 . . . . . . . . . . 5272 1 9 . 1 1 11 11 LYS N . . . 1 1 11 11 LYS H . . 0.340 0.050 . . . . . . . . . . 5272 1 10 . 1 1 12 12 ASP N . . . 1 1 12 12 ASP H . . 0.294 0.050 . . . . . . . . . . 5272 1 11 . 1 1 13 13 LYS N . . . 1 1 13 13 LYS H . . 0.361 0.050 . . . . . . . . . . 5272 1 12 . 1 1 14 14 CYS N . . . 1 1 14 14 CYS H . . 0.361 0.050 . . . . . . . . . . 5272 1 13 . 1 1 15 15 ASN N . . . 1 1 15 15 ASN H . . 0.315 0.050 . . . . . . . . . . 5272 1 14 . 1 1 16 16 THR N . . . 1 1 16 16 THR H . . 0.250 0.050 . . . . . . . . . . 5272 1 15 . 1 1 17 17 CYS N . . . 1 1 17 17 CYS H . . 0.342 0.050 . . . . . . . . . . 5272 1 16 . 1 1 18 18 ARG N . . . 1 1 18 18 ARG H . . 0.232 0.050 . . . . . . . . . . 5272 1 17 . 1 1 19 19 CYS N . . . 1 1 19 19 CYS H . . 0.335 0.050 . . . . . . . . . . 5272 1 18 . 1 1 20 20 GLY N . . . 1 1 20 20 GLY H . . 0.298 0.050 . . . . . . . . . . 5272 1 19 . 1 1 21 21 SER N . . . 1 1 21 21 SER H . . 0.343 0.050 . . . . . . . . . . 5272 1 20 . 1 1 22 22 ASP N . . . 1 1 22 22 ASP H . . 0.420 0.050 . . . . . . . . . . 5272 1 21 . 1 1 23 23 GLY N . . . 1 1 23 23 GLY H . . 0.322 0.050 . . . . . . . . . . 5272 1 22 . 1 1 24 24 LYS N . . . 1 1 24 24 LYS H . . 0.300 0.050 . . . . . . . . . . 5272 1 23 . 1 1 25 25 SER N . . . 1 1 25 25 SER H . . 0.190 0.050 . . . . . . . . . . 5272 1 24 . 1 1 26 26 ALA N . . . 1 1 26 26 ALA H . . 0.310 0.050 . . . . . . . . . . 5272 1 25 . 1 1 27 27 ALA N . . . 1 1 27 27 ALA H . . 0.336 0.050 . . . . . . . . . . 5272 1 26 . 1 1 28 28 CYS N . . . 1 1 28 28 CYS H . . 0.348 0.050 . . . . . . . . . . 5272 1 27 . 1 1 29 29 THR N . . . 1 1 29 29 THR H . . 0.340 0.050 . . . . . . . . . . 5272 1 28 . 1 1 30 30 LEU N . . . 1 1 30 30 LEU H . . 0.246 0.050 . . . . . . . . . . 5272 1 29 . 1 1 31 31 LYS N . . . 1 1 31 31 LYS H . . 0.369 0.050 . . . . . . . . . . 5272 1 30 . 1 1 32 32 ALA N . . . 1 1 32 32 ALA H . . 0.290 0.050 . . . . . . . . . . 5272 1 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_T1_relaxation _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode T1_relaxation _Heteronucl_T1_list.Entry_ID 5272 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $ex-cond_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 500 _Heteronucl_T1_list.T1_coherence_type Nz _Heteronucl_T1_list.T1_val_units s-1 _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID . . 2 $sample_2 . 5272 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 2 2 VAL N . . 1.153 0.000 . . . . . 5272 1 2 . 1 1 3 3 THR N . . 1.612 0.000 . . . . . 5272 1 3 . 1 1 4 4 CYS N . . 1.992 0.000 . . . . . 5272 1 4 . 1 1 5 5 GLU N . . 2.001 0.000 . . . . . 5272 1 5 . 1 1 7 7 GLY N . . 1.885 0.001 . . . . . 5272 1 6 . 1 1 8 8 THR N . . 1.924 0.000 . . . . . 5272 1 7 . 1 1 9 9 THR N . . 1.933 0.001 . . . . . 5272 1 8 . 1 1 10 10 PHE N . . 2.002 0.001 . . . . . 5272 1 9 . 1 1 11 11 LYS N . . 1.886 0.000 . . . . . 5272 1 10 . 1 1 12 12 ASP N . . 1.948 0.000 . . . . . 5272 1 11 . 1 1 13 13 LYS N . . 1.987 0.001 . . . . . 5272 1 12 . 1 1 14 14 CYS N . . 1.946 0.000 . . . . . 5272 1 13 . 1 1 15 15 ASN N . . 2.039 0.000 . . . . . 5272 1 14 . 1 1 16 16 THR N . . 1.991 0.001 . . . . . 5272 1 15 . 1 1 17 17 CYS N . . 2.004 0.001 . . . . . 5272 1 16 . 1 1 18 18 ARG N . . 1.844 0.000 . . . . . 5272 1 17 . 1 1 19 19 CYS N . . 2.031 0.001 . . . . . 5272 1 18 . 1 1 20 20 GLY N . . 2.037 0.001 . . . . . 5272 1 19 . 1 1 21 21 SER N . . 1.860 0.000 . . . . . 5272 1 20 . 1 1 22 22 ASP N . . 2.081 0.001 . . . . . 5272 1 21 . 1 1 23 23 GLY N . . 2.083 0.001 . . . . . 5272 1 22 . 1 1 24 24 LYS N . . 2.041 0.001 . . . . . 5272 1 23 . 1 1 25 25 SER N . . 1.921 0.001 . . . . . 5272 1 24 . 1 1 26 26 ALA N . . 1.862 0.000 . . . . . 5272 1 25 . 1 1 27 27 ALA N . . 1.887 0.000 . . . . . 5272 1 26 . 1 1 28 28 CYS N . . 1.830 0.001 . . . . . 5272 1 27 . 1 1 29 29 THR N . . 2.032 0.001 . . . . . 5272 1 28 . 1 1 30 30 LEU N . . 1.862 0.000 . . . . . 5272 1 29 . 1 1 31 31 LYS N . . 1.907 0.000 . . . . . 5272 1 30 . 1 1 32 32 ALA N . . 1.806 0.000 . . . . . 5272 1 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_15N_T2 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode 15N_T2 _Heteronucl_T2_list.Entry_ID 5272 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $ex-cond_1 _Heteronucl_T2_list.Temp_calibration_method . _Heteronucl_T2_list.Temp_control_method . _Heteronucl_T2_list.Spectrometer_frequency_1H 500 _Heteronucl_T2_list.T2_coherence_type Nx _Heteronucl_T2_list.T2_val_units s-1 _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID . . 2 $sample_2 . 5272 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 2 2 VAL N . . 1.954 0.000 . . . . . . . 5272 1 2 . 1 1 3 3 THR N . . 2.938 0.001 . . . . . . . 5272 1 3 . 1 1 4 4 CYS N . . 6.091 0.001 . . . . . . . 5272 1 4 . 1 1 5 5 GLU N . . 4.240 0.001 . . . . . . . 5272 1 5 . 1 1 7 7 GLY N . . 3.057 0.001 . . . . . . . 5272 1 6 . 1 1 8 8 THR N . . 3.740 0.001 . . . . . . . 5272 1 7 . 1 1 9 9 THR N . . 3.487 0.001 . . . . . . . 5272 1 8 . 1 1 10 10 PHE N . . 3.381 0.001 . . . . . . . 5272 1 9 . 1 1 11 11 LYS N . . 3.192 0.001 . . . . . . . 5272 1 10 . 1 1 12 12 ASP N . . 3.632 0.001 . . . . . . . 5272 1 11 . 1 1 13 13 LYS N . . 4.066 0.001 . . . . . . . 5272 1 12 . 1 1 14 14 CYS N . . 3.427 0.001 . . . . . . . 5272 1 13 . 1 1 15 15 ASN N . . 4.102 0.001 . . . . . . . 5272 1 14 . 1 1 16 16 THR N . . 3.580 0.001 . . . . . . . 5272 1 15 . 1 1 17 17 CYS N . . 3.655 0.001 . . . . . . . 5272 1 16 . 1 1 18 18 ARG N . . 2.981 0.001 . . . . . . . 5272 1 17 . 1 1 19 19 CYS N . . 8.317 0.003 . . . . . . . 5272 1 18 . 1 1 20 20 GLY N . . 10.258 0.002 . . . . . . . 5272 1 19 . 1 1 21 21 SER N . . 2.904 0.000 . . . . . . . 5272 1 20 . 1 1 22 22 ASP N . . 4.330 0.001 . . . . . . . 5272 1 21 . 1 1 23 23 GLY N . . 3.224 0.001 . . . . . . . 5272 1 22 . 1 1 24 24 LYS N . . 3.447 0.001 . . . . . . . 5272 1 23 . 1 1 25 25 SER N . . 5.205 0.002 . . . . . . . 5272 1 24 . 1 1 26 26 ALA N . . 7.188 0.001 . . . . . . . 5272 1 25 . 1 1 27 27 ALA N . . 4.263 0.001 . . . . . . . 5272 1 26 . 1 1 28 28 CYS N . . 5.629 0.002 . . . . . . . 5272 1 27 . 1 1 29 29 THR N . . 7.045 0.002 . . . . . . . 5272 1 28 . 1 1 30 30 LEU N . . 4.491 0.001 . . . . . . . 5272 1 29 . 1 1 31 31 LYS N . . 3.753 0.001 . . . . . . . 5272 1 30 . 1 1 32 32 ALA N . . 3.313 0.000 . . . . . . . 5272 1 stop_ save_