data_36171 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36171 _Entry.Title ; NMR structure of IRD12 from Capsicum annum. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-03-06 _Entry.Accession_date 2018-06-08 _Entry.Last_release_date 2018-06-08 _Entry.Original_release_date 2018-06-08 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.2.0.16 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 36171 stop_ loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 J. Gartia J. . . . 36171 2 R. Barnwal R. P. . . 36171 3 K. Chary K. V.R. . . 36171 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Capsicum annum' . 36171 'PLANT PROTEIN' . 36171 PROTEIN . 36171 inhibitor . 36171 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36171 heteronucl_NOEs 1 36171 heteronucl_T1_relaxation 1 36171 heteronucl_T2_relaxation 1 36171 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 188 36171 '15N chemical shifts' 55 36171 '1H chemical shifts' 259 36171 'T1 relaxation values' 45 36171 'T2 relaxation values' 45 36171 'heteronuclear NOE values' 45 36171 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 2 . . 2019-07-03 2018-03-06 update BMRB 'update entry citation' 36171 1 . . 2019-03-25 2018-03-06 original author 'original release' 36171 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 36170 'NMR structure of IRD7 from Capsicum annum' 36171 PDB 5ZFO . 36171 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36171 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1007/s12104-018-9846-z _Citation.PubMed_ID 30229451 _Citation.Full_citation . _Citation.Title ; 1H, 13C and 15N NMR assignments of two plant protease inhibitors (IRD7 and IRD12) from the plant Capsicum annuum ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 13 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1874-270X _Citation.Journal_CSD 0353 _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 31 _Citation.Page_last 35 _Citation.Year 2019 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Janeka Gartia J. . . . 36171 1 2 'Ravi Pratap' Barnwal R. P. . . 36171 1 3 Raveendra Anangi R. . . . 36171 1 4 Ashok Giri A. R. . . 36171 1 5 Glenn King G. . . . 36171 1 6 Kandala Chary . . . . 36171 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36171 _Assembly.ID 1 _Assembly.Name 'Pin-II type proteinase inhibitor 38' _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 . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . 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 entity_1 1 $entity_1 A A yes . . . . . . 36171 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 entity_1 1 CYS 4 4 SG . 1 entity_1 1 CYS 41 41 SG . . . 4 CYS . . . . 41 CYS . 36171 1 2 disulfide single . 1 entity_1 1 CYS 7 7 SG . 1 entity_1 1 CYS 25 25 SG . . . 7 CYS . . . . 25 CYS . 36171 1 3 disulfide single . 1 entity_1 1 CYS 8 8 SG . 1 entity_1 1 CYS 37 37 SG . . . 8 CYS . . . . 37 CYS . 36171 1 4 disulfide single . 1 entity_1 1 CYS 14 14 SG . 1 entity_1 1 CYS 50 50 SG . . . 14 CYS . . . . 50 CYS . 36171 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID 1 . 1 1 CYS 4 4 HG . 4 . . 36171 1 2 . 1 1 CYS 7 7 HG . 7 . . 36171 1 3 . 1 1 CYS 8 8 HG . 8 . . 36171 1 4 . 1 1 CYS 14 14 HG . 14 . . 36171 1 5 . 1 1 CYS 41 41 HG . 41 . . 36171 1 6 . 1 1 CYS 25 25 HG . 25 . . 36171 1 7 . 1 1 CYS 37 37 HG . 37 . . 36171 1 8 . 1 1 CYS 50 50 HG . 50 . . 36171 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36171 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; NRLCTNCCAGRKGCNYYSAD GTFICEGESDPNNPKACPRN CDPNIAYSLC ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 50 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5429.053 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID IRD12 na 36171 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 1 ASN . 36171 1 2 2 ARG . 36171 1 3 3 LEU . 36171 1 4 4 CYS . 36171 1 5 5 THR . 36171 1 6 6 ASN . 36171 1 7 7 CYS . 36171 1 8 8 CYS . 36171 1 9 9 ALA . 36171 1 10 10 GLY . 36171 1 11 11 ARG . 36171 1 12 12 LYS . 36171 1 13 13 GLY . 36171 1 14 14 CYS . 36171 1 15 15 ASN . 36171 1 16 16 TYR . 36171 1 17 17 TYR . 36171 1 18 18 SER . 36171 1 19 19 ALA . 36171 1 20 20 ASP . 36171 1 21 21 GLY . 36171 1 22 22 THR . 36171 1 23 23 PHE . 36171 1 24 24 ILE . 36171 1 25 25 CYS . 36171 1 26 26 GLU . 36171 1 27 27 GLY . 36171 1 28 28 GLU . 36171 1 29 29 SER . 36171 1 30 30 ASP . 36171 1 31 31 PRO . 36171 1 32 32 ASN . 36171 1 33 33 ASN . 36171 1 34 34 PRO . 36171 1 35 35 LYS . 36171 1 36 36 ALA . 36171 1 37 37 CYS . 36171 1 38 38 PRO . 36171 1 39 39 ARG . 36171 1 40 40 ASN . 36171 1 41 41 CYS . 36171 1 42 42 ASP . 36171 1 43 43 PRO . 36171 1 44 44 ASN . 36171 1 45 45 ILE . 36171 1 46 46 ALA . 36171 1 47 47 TYR . 36171 1 48 48 SER . 36171 1 49 49 LEU . 36171 1 50 50 CYS . 36171 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 . ASN 1 1 36171 1 . ARG 2 2 36171 1 . LEU 3 3 36171 1 . CYS 4 4 36171 1 . THR 5 5 36171 1 . ASN 6 6 36171 1 . CYS 7 7 36171 1 . CYS 8 8 36171 1 . ALA 9 9 36171 1 . GLY 10 10 36171 1 . ARG 11 11 36171 1 . LYS 12 12 36171 1 . GLY 13 13 36171 1 . CYS 14 14 36171 1 . ASN 15 15 36171 1 . TYR 16 16 36171 1 . TYR 17 17 36171 1 . SER 18 18 36171 1 . ALA 19 19 36171 1 . ASP 20 20 36171 1 . GLY 21 21 36171 1 . THR 22 22 36171 1 . PHE 23 23 36171 1 . ILE 24 24 36171 1 . CYS 25 25 36171 1 . GLU 26 26 36171 1 . GLY 27 27 36171 1 . GLU 28 28 36171 1 . SER 29 29 36171 1 . ASP 30 30 36171 1 . PRO 31 31 36171 1 . ASN 32 32 36171 1 . ASN 33 33 36171 1 . PRO 34 34 36171 1 . LYS 35 35 36171 1 . ALA 36 36 36171 1 . CYS 37 37 36171 1 . PRO 38 38 36171 1 . ARG 39 39 36171 1 . ASN 40 40 36171 1 . CYS 41 41 36171 1 . ASP 42 42 36171 1 . PRO 43 43 36171 1 . ASN 44 44 36171 1 . ILE 45 45 36171 1 . ALA 46 46 36171 1 . TYR 47 47 36171 1 . SER 48 48 36171 1 . LEU 49 49 36171 1 . CYS 50 50 36171 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 36171 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 4072 organism . 'Capsicum annuum' 'Bell pepper' . . Eukaryota Viridiplantae Capsicum annuum . . . . . . . . . . . . . 36171 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 36171 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 36171 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36171 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.6 mM [U-13C; U-15N] IRD12, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _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 IRD12 '[U-13C; U-15N]' 1 $assembly 1 $entity_1 . protein 0.6 . . mM . . . . 36171 1 2 Acetate 'natural abundance' . . . . . buffer 25 . . mM . . . . 36171 1 3 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 36171 1 4 D2O [U-2H] . . . . . solvent 10 . . % . . . . 36171 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 36171 _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 'ionic strength' 25 . mM 36171 1 pH 4.0 . pH 36171 1 pressure 1 . atm 36171 1 temperature 298 . K 36171 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36171 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 36171 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 36171 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36171 _Software.ID 2 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 36171 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 36171 2 'peak picking' 36171 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 36171 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.97 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 36171 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 36171 3 processing 36171 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 36171 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 36171 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AvanceIII . 800 . . . 36171 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 36171 _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 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36171 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36171 1 3 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36171 1 4 '3D HNHB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36171 1 5 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36171 1 6 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36171 1 7 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36171 1 8 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36171 1 9 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36171 1 10 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36171 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 36171 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.251449530 . . . . . 36171 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.000000000 . . . . . 36171 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 36171 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_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 36171 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _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 '2D 1H-1H NOESY' 1 $sample_1 isotropic 36171 1 2 '2D 1H-15N HSQC' 1 $sample_1 isotropic 36171 1 3 '3D HNHA' 1 $sample_1 isotropic 36171 1 4 '3D HNHB' 1 $sample_1 isotropic 36171 1 5 '3D HCCH-TOCSY' 1 $sample_1 isotropic 36171 1 6 '3D CBCA(CO)NH' 1 $sample_1 isotropic 36171 1 7 '3D HNCACB' 1 $sample_1 isotropic 36171 1 8 '3D HNCO' 1 $sample_1 isotropic 36171 1 9 '3D 1H-13C NOESY' 1 $sample_1 isotropic 36171 1 10 '3D 1H-15N NOESY' 1 $sample_1 isotropic 36171 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ASN HD21 H 1 7.653 0.000 . . . . . . A 1 ASN HD21 . 36171 1 2 . 1 1 1 1 ASN HD22 H 1 6.957 0.049 . . . . . . A 1 ASN HD22 . 36171 1 3 . 1 1 1 1 ASN C C 13 171.536 0.000 . . . . . . A 1 ASN C . 36171 1 4 . 1 1 1 1 ASN CG C 13 175.564 0.000 . . . . . . A 1 ASN CG . 36171 1 5 . 1 1 1 1 ASN ND2 N 15 112.239 0.397 . . . . . . A 1 ASN ND2 . 36171 1 6 . 1 1 2 2 ARG H H 1 8.677 0.007 . . . . . . A 2 ARG H . 36171 1 7 . 1 1 2 2 ARG HA H 1 4.429 0.017 . . . . . . A 2 ARG HA . 36171 1 8 . 1 1 2 2 ARG HB2 H 1 1.864 0.017 . . . . . . A 2 ARG HB2 . 36171 1 9 . 1 1 2 2 ARG HG2 H 1 1.848 0.017 . . . . . . A 2 ARG HG2 . 36171 1 10 . 1 1 2 2 ARG HD2 H 1 3.213 0.008 . . . . . . A 2 ARG HD2 . 36171 1 11 . 1 1 2 2 ARG HE H 1 7.205 0.002 . . . . . . A 2 ARG HE . 36171 1 12 . 1 1 2 2 ARG C C 13 175.645 0.000 . . . . . . A 2 ARG C . 36171 1 13 . 1 1 2 2 ARG CA C 13 56.067 0.064 . . . . . . A 2 ARG CA . 36171 1 14 . 1 1 2 2 ARG CB C 13 31.093 0.085 . . . . . . A 2 ARG CB . 36171 1 15 . 1 1 2 2 ARG CG C 13 26.813 0.088 . . . . . . A 2 ARG CG . 36171 1 16 . 1 1 2 2 ARG CD C 13 43.434 0.036 . . . . . . A 2 ARG CD . 36171 1 17 . 1 1 2 2 ARG N N 15 121.532 0.023 . . . . . . A 2 ARG N . 36171 1 18 . 1 1 2 2 ARG NE N 15 120.782 0.032 . . . . . . A 2 ARG NE . 36171 1 19 . 1 1 3 3 LEU H H 1 8.241 0.019 . . . . . . A 3 LEU H . 36171 1 20 . 1 1 3 3 LEU HA H 1 4.215 0.012 . . . . . . A 3 LEU HA . 36171 1 21 . 1 1 3 3 LEU HB3 H 1 1.463 0.012 . . . . . . A 3 LEU HB3 . 36171 1 22 . 1 1 3 3 LEU HG H 1 1.614 0.002 . . . . . . A 3 LEU HG . 36171 1 23 . 1 1 3 3 LEU HD11 H 1 0.902 0.012 . . . . . . A 3 LEU HD11 . 36171 1 24 . 1 1 3 3 LEU HD12 H 1 0.902 0.012 . . . . . . A 3 LEU HD12 . 36171 1 25 . 1 1 3 3 LEU HD13 H 1 0.902 0.012 . . . . . . A 3 LEU HD13 . 36171 1 26 . 1 1 3 3 LEU HD21 H 1 0.852 0.003 . . . . . . A 3 LEU HD21 . 36171 1 27 . 1 1 3 3 LEU HD22 H 1 0.852 0.003 . . . . . . A 3 LEU HD22 . 36171 1 28 . 1 1 3 3 LEU HD23 H 1 0.852 0.003 . . . . . . A 3 LEU HD23 . 36171 1 29 . 1 1 3 3 LEU C C 13 175.268 0.000 . . . . . . A 3 LEU C . 36171 1 30 . 1 1 3 3 LEU CA C 13 55.245 0.036 . . . . . . A 3 LEU CA . 36171 1 31 . 1 1 3 3 LEU CB C 13 43.297 0.073 . . . . . . A 3 LEU CB . 36171 1 32 . 1 1 3 3 LEU CG C 13 26.991 0.044 . . . . . . A 3 LEU CG . 36171 1 33 . 1 1 3 3 LEU CD1 C 13 24.161 0.101 . . . . . . A 3 LEU CD1 . 36171 1 34 . 1 1 3 3 LEU CD2 C 13 24.733 0.014 . . . . . . A 3 LEU CD2 . 36171 1 35 . 1 1 3 3 LEU N N 15 124.802 0.063 . . . . . . A 3 LEU N . 36171 1 36 . 1 1 4 4 CYS H H 1 8.630 0.016 . . . . . . A 4 CYS H . 36171 1 37 . 1 1 4 4 CYS HA H 1 4.984 0.007 . . . . . . A 4 CYS HA . 36171 1 38 . 1 1 4 4 CYS C C 13 173.527 0.000 . . . . . . A 4 CYS C . 36171 1 39 . 1 1 4 4 CYS CA C 13 55.475 0.029 . . . . . . A 4 CYS CA . 36171 1 40 . 1 1 4 4 CYS CB C 13 42.430 0.000 . . . . . . A 4 CYS CB . 36171 1 41 . 1 1 4 4 CYS N N 15 125.664 0.106 . . . . . . A 4 CYS N . 36171 1 42 . 1 1 5 5 THR H H 1 9.132 0.012 . . . . . . A 5 THR H . 36171 1 43 . 1 1 5 5 THR HA H 1 4.486 0.004 . . . . . . A 5 THR HA . 36171 1 44 . 1 1 5 5 THR HB H 1 3.918 0.006 . . . . . . A 5 THR HB . 36171 1 45 . 1 1 5 5 THR HG21 H 1 0.614 0.005 . . . . . . A 5 THR HG21 . 36171 1 46 . 1 1 5 5 THR HG22 H 1 0.614 0.005 . . . . . . A 5 THR HG22 . 36171 1 47 . 1 1 5 5 THR HG23 H 1 0.614 0.005 . . . . . . A 5 THR HG23 . 36171 1 48 . 1 1 5 5 THR C C 13 171.832 0.000 . . . . . . A 5 THR C . 36171 1 49 . 1 1 5 5 THR CA C 13 60.165 0.049 . . . . . . A 5 THR CA . 36171 1 50 . 1 1 5 5 THR CB C 13 68.146 0.061 . . . . . . A 5 THR CB . 36171 1 51 . 1 1 5 5 THR CG2 C 13 18.369 0.081 . . . . . . A 5 THR CG2 . 36171 1 52 . 1 1 5 5 THR N N 15 121.611 0.060 . . . . . . A 5 THR N . 36171 1 53 . 1 1 6 6 ASN H H 1 8.396 0.012 . . . . . . A 6 ASN H . 36171 1 54 . 1 1 6 6 ASN HA H 1 4.497 0.006 . . . . . . A 6 ASN HA . 36171 1 55 . 1 1 6 6 ASN HB2 H 1 2.987 0.011 . . . . . . A 6 ASN HB2 . 36171 1 56 . 1 1 6 6 ASN HD21 H 1 7.287 0.016 . . . . . . A 6 ASN HD21 . 36171 1 57 . 1 1 6 6 ASN HD22 H 1 6.468 0.018 . . . . . . A 6 ASN HD22 . 36171 1 58 . 1 1 6 6 ASN C C 13 173.602 0.000 . . . . . . A 6 ASN C . 36171 1 59 . 1 1 6 6 ASN CA C 13 52.026 0.033 . . . . . . A 6 ASN CA . 36171 1 60 . 1 1 6 6 ASN CB C 13 40.563 0.025 . . . . . . A 6 ASN CB . 36171 1 61 . 1 1 6 6 ASN CG C 13 175.079 0.000 . . . . . . A 6 ASN CG . 36171 1 62 . 1 1 6 6 ASN N N 15 114.712 0.085 . . . . . . A 6 ASN N . 36171 1 63 . 1 1 6 6 ASN ND2 N 15 115.413 0.083 . . . . . . A 6 ASN ND2 . 36171 1 64 . 1 1 7 7 CYS H H 1 9.108 0.005 . . . . . . A 7 CYS H . 36171 1 65 . 1 1 7 7 CYS HA H 1 3.524 0.001 . . . . . . A 7 CYS HA . 36171 1 66 . 1 1 7 7 CYS HB2 H 1 2.754 0.001 . . . . . . A 7 CYS HB2 . 36171 1 67 . 1 1 7 7 CYS HB3 H 1 2.944 0.018 . . . . . . A 7 CYS HB3 . 36171 1 68 . 1 1 7 7 CYS C C 13 174.353 0.000 . . . . . . A 7 CYS C . 36171 1 69 . 1 1 7 7 CYS CA C 13 60.226 0.088 . . . . . . A 7 CYS CA . 36171 1 70 . 1 1 7 7 CYS CB C 13 41.001 0.084 . . . . . . A 7 CYS CB . 36171 1 71 . 1 1 7 7 CYS N N 15 116.880 0.043 . . . . . . A 7 CYS N . 36171 1 72 . 1 1 8 8 CYS H H 1 7.676 0.013 . . . . . . A 8 CYS H . 36171 1 73 . 1 1 8 8 CYS HA H 1 4.081 0.020 . . . . . . A 8 CYS HA . 36171 1 74 . 1 1 8 8 CYS HB2 H 1 3.585 0.000 . . . . . . A 8 CYS HB2 . 36171 1 75 . 1 1 8 8 CYS HB3 H 1 2.730 0.009 . . . . . . A 8 CYS HB3 . 36171 1 76 . 1 1 8 8 CYS C C 13 174.804 0.000 . . . . . . A 8 CYS C . 36171 1 77 . 1 1 8 8 CYS CA C 13 59.575 0.055 . . . . . . A 8 CYS CA . 36171 1 78 . 1 1 8 8 CYS CB C 13 34.052 0.024 . . . . . . A 8 CYS CB . 36171 1 79 . 1 1 8 8 CYS N N 15 117.570 0.037 . . . . . . A 8 CYS N . 36171 1 80 . 1 1 9 9 ALA H H 1 7.962 0.010 . . . . . . A 9 ALA H . 36171 1 81 . 1 1 9 9 ALA HA H 1 3.910 0.007 . . . . . . A 9 ALA HA . 36171 1 82 . 1 1 9 9 ALA HB1 H 1 1.133 0.008 . . . . . . A 9 ALA HB1 . 36171 1 83 . 1 1 9 9 ALA HB2 H 1 1.133 0.008 . . . . . . A 9 ALA HB2 . 36171 1 84 . 1 1 9 9 ALA HB3 H 1 1.133 0.008 . . . . . . A 9 ALA HB3 . 36171 1 85 . 1 1 9 9 ALA C C 13 178.750 0.000 . . . . . . A 9 ALA C . 36171 1 86 . 1 1 9 9 ALA CA C 13 52.607 0.065 . . . . . . A 9 ALA CA . 36171 1 87 . 1 1 9 9 ALA CB C 13 19.457 0.044 . . . . . . A 9 ALA CB . 36171 1 88 . 1 1 9 9 ALA N N 15 120.053 0.026 . . . . . . A 9 ALA N . 36171 1 89 . 1 1 10 10 GLY H H 1 8.032 0.009 . . . . . . A 10 GLY H . 36171 1 90 . 1 1 10 10 GLY HA2 H 1 3.167 0.005 . . . . . . A 10 GLY HA2 . 36171 1 91 . 1 1 10 10 GLY HA3 H 1 3.855 0.009 . . . . . . A 10 GLY HA3 . 36171 1 92 . 1 1 10 10 GLY C C 13 170.931 0.000 . . . . . . A 10 GLY C . 36171 1 93 . 1 1 10 10 GLY CA C 13 44.477 0.083 . . . . . . A 10 GLY CA . 36171 1 94 . 1 1 10 10 GLY N N 15 107.791 0.055 . . . . . . A 10 GLY N . 36171 1 95 . 1 1 11 11 ARG H H 1 8.190 0.011 . . . . . . A 11 ARG H . 36171 1 96 . 1 1 11 11 ARG HA H 1 4.434 0.002 . . . . . . A 11 ARG HA . 36171 1 97 . 1 1 11 11 ARG HB2 H 1 1.820 0.002 . . . . . . A 11 ARG HB2 . 36171 1 98 . 1 1 11 11 ARG HG2 H 1 1.769 0.006 . . . . . . A 11 ARG HG2 . 36171 1 99 . 1 1 11 11 ARG HD2 H 1 3.228 0.008 . . . . . . A 11 ARG HD2 . 36171 1 100 . 1 1 11 11 ARG HE H 1 7.251 0.001 . . . . . . A 11 ARG HE . 36171 1 101 . 1 1 11 11 ARG C C 13 176.810 0.000 . . . . . . A 11 ARG C . 36171 1 102 . 1 1 11 11 ARG CA C 13 56.112 0.087 . . . . . . A 11 ARG CA . 36171 1 103 . 1 1 11 11 ARG CB C 13 31.870 0.000 . . . . . . A 11 ARG CB . 36171 1 104 . 1 1 11 11 ARG CG C 13 27.431 0.067 . . . . . . A 11 ARG CG . 36171 1 105 . 1 1 11 11 ARG CD C 13 43.805 0.018 . . . . . . A 11 ARG CD . 36171 1 106 . 1 1 11 11 ARG N N 15 122.027 0.077 . . . . . . A 11 ARG N . 36171 1 107 . 1 1 11 11 ARG NE N 15 120.841 0.003 . . . . . . A 11 ARG NE . 36171 1 108 . 1 1 12 12 LYS H H 1 8.277 0.014 . . . . . . A 12 LYS H . 36171 1 109 . 1 1 12 12 LYS HA H 1 4.133 0.000 . . . . . . A 12 LYS HA . 36171 1 110 . 1 1 12 12 LYS HB2 H 1 1.337 0.007 . . . . . . A 12 LYS HB2 . 36171 1 111 . 1 1 12 12 LYS HB3 H 1 1.673 0.005 . . . . . . A 12 LYS HB3 . 36171 1 112 . 1 1 12 12 LYS HG2 H 1 1.309 0.025 . . . . . . A 12 LYS HG2 . 36171 1 113 . 1 1 12 12 LYS HD2 H 1 1.596 0.006 . . . . . . A 12 LYS HD2 . 36171 1 114 . 1 1 12 12 LYS HE2 H 1 2.946 0.019 . . . . . . A 12 LYS HE2 . 36171 1 115 . 1 1 12 12 LYS C C 13 177.438 0.000 . . . . . . A 12 LYS C . 36171 1 116 . 1 1 12 12 LYS CA C 13 57.692 0.040 . . . . . . A 12 LYS CA . 36171 1 117 . 1 1 12 12 LYS CB C 13 32.523 0.038 . . . . . . A 12 LYS CB . 36171 1 118 . 1 1 12 12 LYS CG C 13 24.768 0.064 . . . . . . A 12 LYS CG . 36171 1 119 . 1 1 12 12 LYS CD C 13 29.651 0.041 . . . . . . A 12 LYS CD . 36171 1 120 . 1 1 12 12 LYS CE C 13 42.119 0.010 . . . . . . A 12 LYS CE . 36171 1 121 . 1 1 12 12 LYS N N 15 126.499 0.118 . . . . . . A 12 LYS N . 36171 1 122 . 1 1 13 13 GLY H H 1 8.683 0.006 . . . . . . A 13 GLY H . 36171 1 123 . 1 1 13 13 GLY HA2 H 1 4.307 0.016 . . . . . . A 13 GLY HA2 . 36171 1 124 . 1 1 13 13 GLY HA3 H 1 3.619 0.022 . . . . . . A 13 GLY HA3 . 36171 1 125 . 1 1 13 13 GLY C C 13 174.090 0.000 . . . . . . A 13 GLY C . 36171 1 126 . 1 1 13 13 GLY CA C 13 44.992 0.004 . . . . . . A 13 GLY CA . 36171 1 127 . 1 1 13 13 GLY N N 15 114.373 0.141 . . . . . . A 13 GLY N . 36171 1 128 . 1 1 14 14 CYS H H 1 8.322 0.009 . . . . . . A 14 CYS H . 36171 1 129 . 1 1 14 14 CYS HA H 1 5.050 0.008 . . . . . . A 14 CYS HA . 36171 1 130 . 1 1 14 14 CYS HB2 H 1 3.633 0.009 . . . . . . A 14 CYS HB2 . 36171 1 131 . 1 1 14 14 CYS HB3 H 1 2.140 0.009 . . . . . . A 14 CYS HB3 . 36171 1 132 . 1 1 14 14 CYS C C 13 171.824 0.000 . . . . . . A 14 CYS C . 36171 1 133 . 1 1 14 14 CYS CA C 13 55.818 0.028 . . . . . . A 14 CYS CA . 36171 1 134 . 1 1 14 14 CYS CB C 13 46.656 0.039 . . . . . . A 14 CYS CB . 36171 1 135 . 1 1 14 14 CYS N N 15 117.381 0.048 . . . . . . A 14 CYS N . 36171 1 136 . 1 1 15 15 ASN H H 1 8.642 0.016 . . . . . . A 15 ASN H . 36171 1 137 . 1 1 15 15 ASN HA H 1 5.192 0.011 . . . . . . A 15 ASN HA . 36171 1 138 . 1 1 15 15 ASN HB3 H 1 2.308 0.014 . . . . . . A 15 ASN HB3 . 36171 1 139 . 1 1 15 15 ASN HD21 H 1 7.117 0.008 . . . . . . A 15 ASN HD21 . 36171 1 140 . 1 1 15 15 ASN HD22 H 1 6.614 0.006 . . . . . . A 15 ASN HD22 . 36171 1 141 . 1 1 15 15 ASN C C 13 173.068 0.000 . . . . . . A 15 ASN C . 36171 1 142 . 1 1 15 15 ASN CA C 13 51.534 0.039 . . . . . . A 15 ASN CA . 36171 1 143 . 1 1 15 15 ASN CB C 13 42.251 0.033 . . . . . . A 15 ASN CB . 36171 1 144 . 1 1 15 15 ASN CG C 13 175.456 0.000 . . . . . . A 15 ASN CG . 36171 1 145 . 1 1 15 15 ASN N N 15 120.412 0.046 . . . . . . A 15 ASN N . 36171 1 146 . 1 1 15 15 ASN ND2 N 15 110.949 0.069 . . . . . . A 15 ASN ND2 . 36171 1 147 . 1 1 16 16 TYR H H 1 8.505 0.007 . . . . . . A 16 TYR H . 36171 1 148 . 1 1 16 16 TYR HA H 1 4.637 0.009 . . . . . . A 16 TYR HA . 36171 1 149 . 1 1 16 16 TYR HB3 H 1 2.535 0.018 . . . . . . A 16 TYR HB3 . 36171 1 150 . 1 1 16 16 TYR HD1 H 1 6.880 0.009 . . . . . . A 16 TYR HD1 . 36171 1 151 . 1 1 16 16 TYR HD2 H 1 6.880 0.009 . . . . . . A 16 TYR HD2 . 36171 1 152 . 1 1 16 16 TYR HE1 H 1 6.623 0.010 . . . . . . A 16 TYR HE1 . 36171 1 153 . 1 1 16 16 TYR HE2 H 1 6.623 0.010 . . . . . . A 16 TYR HE2 . 36171 1 154 . 1 1 16 16 TYR C C 13 174.101 0.000 . . . . . . A 16 TYR C . 36171 1 155 . 1 1 16 16 TYR CA C 13 58.635 0.048 . . . . . . A 16 TYR CA . 36171 1 156 . 1 1 16 16 TYR CB C 13 39.183 0.085 . . . . . . A 16 TYR CB . 36171 1 157 . 1 1 16 16 TYR CD2 C 13 133.093 0.084 . . . . . . A 16 TYR CD2 . 36171 1 158 . 1 1 16 16 TYR CE2 C 13 117.925 0.037 . . . . . . A 16 TYR CE2 . 36171 1 159 . 1 1 16 16 TYR N N 15 120.167 0.038 . . . . . . A 16 TYR N . 36171 1 160 . 1 1 17 17 TYR H H 1 8.338 0.007 . . . . . . A 17 TYR H . 36171 1 161 . 1 1 17 17 TYR HA H 1 4.989 0.010 . . . . . . A 17 TYR HA . 36171 1 162 . 1 1 17 17 TYR HB2 H 1 2.507 0.011 . . . . . . A 17 TYR HB2 . 36171 1 163 . 1 1 17 17 TYR HB3 H 1 1.073 0.009 . . . . . . A 17 TYR HB3 . 36171 1 164 . 1 1 17 17 TYR HD1 H 1 6.679 0.010 . . . . . . A 17 TYR HD1 . 36171 1 165 . 1 1 17 17 TYR HD2 H 1 6.679 0.010 . . . . . . A 17 TYR HD2 . 36171 1 166 . 1 1 17 17 TYR HE1 H 1 6.451 0.001 . . . . . . A 17 TYR HE1 . 36171 1 167 . 1 1 17 17 TYR HE2 H 1 6.451 0.001 . . . . . . A 17 TYR HE2 . 36171 1 168 . 1 1 17 17 TYR C C 13 176.072 0.000 . . . . . . A 17 TYR C . 36171 1 169 . 1 1 17 17 TYR CA C 13 56.858 0.068 . . . . . . A 17 TYR CA . 36171 1 170 . 1 1 17 17 TYR CB C 13 43.288 0.016 . . . . . . A 17 TYR CB . 36171 1 171 . 1 1 17 17 TYR CD1 C 13 133.658 0.049 . . . . . . A 17 TYR CD1 . 36171 1 172 . 1 1 17 17 TYR N N 15 119.926 0.034 . . . . . . A 17 TYR N . 36171 1 173 . 1 1 18 18 SER H H 1 9.073 0.012 . . . . . . A 18 SER H . 36171 1 174 . 1 1 18 18 SER HA H 1 5.078 0.016 . . . . . . A 18 SER HA . 36171 1 175 . 1 1 18 18 SER HB2 H 1 4.333 0.015 . . . . . . A 18 SER HB2 . 36171 1 176 . 1 1 18 18 SER HB3 H 1 3.975 0.011 . . . . . . A 18 SER HB3 . 36171 1 177 . 1 1 18 18 SER C C 13 175.659 0.000 . . . . . . A 18 SER C . 36171 1 178 . 1 1 18 18 SER CA C 13 57.167 0.065 . . . . . . A 18 SER CA . 36171 1 179 . 1 1 18 18 SER CB C 13 65.149 0.103 . . . . . . A 18 SER CB . 36171 1 180 . 1 1 18 18 SER N N 15 117.667 0.046 . . . . . . A 18 SER N . 36171 1 181 . 1 1 19 19 ALA H H 1 8.900 0.012 . . . . . . A 19 ALA H . 36171 1 182 . 1 1 19 19 ALA HA H 1 4.013 0.005 . . . . . . A 19 ALA HA . 36171 1 183 . 1 1 19 19 ALA HB1 H 1 1.447 0.013 . . . . . . A 19 ALA HB1 . 36171 1 184 . 1 1 19 19 ALA HB2 H 1 1.447 0.013 . . . . . . A 19 ALA HB2 . 36171 1 185 . 1 1 19 19 ALA HB3 H 1 1.447 0.013 . . . . . . A 19 ALA HB3 . 36171 1 186 . 1 1 19 19 ALA C C 13 178.677 0.000 . . . . . . A 19 ALA C . 36171 1 187 . 1 1 19 19 ALA CA C 13 55.249 0.025 . . . . . . A 19 ALA CA . 36171 1 188 . 1 1 19 19 ALA CB C 13 18.193 0.018 . . . . . . A 19 ALA CB . 36171 1 189 . 1 1 19 19 ALA N N 15 121.740 0.073 . . . . . . A 19 ALA N . 36171 1 190 . 1 1 20 20 ASP H H 1 7.981 0.011 . . . . . . A 20 ASP H . 36171 1 191 . 1 1 20 20 ASP HA H 1 4.655 0.000 . . . . . . A 20 ASP HA . 36171 1 192 . 1 1 20 20 ASP HB2 H 1 3.018 0.000 . . . . . . A 20 ASP HB2 . 36171 1 193 . 1 1 20 20 ASP HB3 H 1 2.686 0.000 . . . . . . A 20 ASP HB3 . 36171 1 194 . 1 1 20 20 ASP C C 13 176.771 0.000 . . . . . . A 20 ASP C . 36171 1 195 . 1 1 20 20 ASP CA C 13 52.935 0.002 . . . . . . A 20 ASP CA . 36171 1 196 . 1 1 20 20 ASP CB C 13 39.740 0.074 . . . . . . A 20 ASP CB . 36171 1 197 . 1 1 20 20 ASP N N 15 113.983 0.053 . . . . . . A 20 ASP N . 36171 1 198 . 1 1 21 21 GLY H H 1 8.469 0.012 . . . . . . A 21 GLY H . 36171 1 199 . 1 1 21 21 GLY HA2 H 1 4.281 0.000 . . . . . . A 21 GLY HA2 . 36171 1 200 . 1 1 21 21 GLY C C 13 174.717 0.000 . . . . . . A 21 GLY C . 36171 1 201 . 1 1 21 21 GLY CA C 13 45.240 0.057 . . . . . . A 21 GLY CA . 36171 1 202 . 1 1 21 21 GLY N N 15 108.531 0.040 . . . . . . A 21 GLY N . 36171 1 203 . 1 1 22 22 THR H H 1 7.845 0.005 . . . . . . A 22 THR H . 36171 1 204 . 1 1 22 22 THR HA H 1 4.148 0.022 . . . . . . A 22 THR HA . 36171 1 205 . 1 1 22 22 THR HB H 1 4.189 0.011 . . . . . . A 22 THR HB . 36171 1 206 . 1 1 22 22 THR HG21 H 1 1.211 0.002 . . . . . . A 22 THR HG21 . 36171 1 207 . 1 1 22 22 THR HG22 H 1 1.211 0.002 . . . . . . A 22 THR HG22 . 36171 1 208 . 1 1 22 22 THR HG23 H 1 1.211 0.002 . . . . . . A 22 THR HG23 . 36171 1 209 . 1 1 22 22 THR C C 13 174.302 0.000 . . . . . . A 22 THR C . 36171 1 210 . 1 1 22 22 THR CA C 13 63.913 0.064 . . . . . . A 22 THR CA . 36171 1 211 . 1 1 22 22 THR CB C 13 68.502 0.048 . . . . . . A 22 THR CB . 36171 1 212 . 1 1 22 22 THR CG2 C 13 21.457 0.031 . . . . . . A 22 THR CG2 . 36171 1 213 . 1 1 22 22 THR N N 15 118.651 0.070 . . . . . . A 22 THR N . 36171 1 214 . 1 1 23 23 PHE H H 1 9.007 0.015 . . . . . . A 23 PHE H . 36171 1 215 . 1 1 23 23 PHE HA H 1 3.769 0.009 . . . . . . A 23 PHE HA . 36171 1 216 . 1 1 23 23 PHE HB2 H 1 2.806 0.009 . . . . . . A 23 PHE HB2 . 36171 1 217 . 1 1 23 23 PHE HD1 H 1 7.047 0.009 . . . . . . A 23 PHE HD1 . 36171 1 218 . 1 1 23 23 PHE HD2 H 1 7.047 0.009 . . . . . . A 23 PHE HD2 . 36171 1 219 . 1 1 23 23 PHE HE1 H 1 6.670 0.010 . . . . . . A 23 PHE HE1 . 36171 1 220 . 1 1 23 23 PHE HE2 H 1 6.670 0.010 . . . . . . A 23 PHE HE2 . 36171 1 221 . 1 1 23 23 PHE HZ H 1 6.735 0.002 . . . . . . A 23 PHE HZ . 36171 1 222 . 1 1 23 23 PHE C C 13 173.967 0.000 . . . . . . A 23 PHE C . 36171 1 223 . 1 1 23 23 PHE CA C 13 59.346 0.068 . . . . . . A 23 PHE CA . 36171 1 224 . 1 1 23 23 PHE CB C 13 38.906 0.068 . . . . . . A 23 PHE CB . 36171 1 225 . 1 1 23 23 PHE CD1 C 13 131.364 0.032 . . . . . . A 23 PHE CD1 . 36171 1 226 . 1 1 23 23 PHE CE1 C 13 131.135 0.023 . . . . . . A 23 PHE CE1 . 36171 1 227 . 1 1 23 23 PHE N N 15 128.388 0.029 . . . . . . A 23 PHE N . 36171 1 228 . 1 1 24 24 ILE H H 1 8.342 0.013 . . . . . . A 24 ILE H . 36171 1 229 . 1 1 24 24 ILE HA H 1 3.774 0.012 . . . . . . A 24 ILE HA . 36171 1 230 . 1 1 24 24 ILE HB H 1 1.219 0.015 . . . . . . A 24 ILE HB . 36171 1 231 . 1 1 24 24 ILE HG12 H 1 1.144 0.011 . . . . . . A 24 ILE HG12 . 36171 1 232 . 1 1 24 24 ILE HG13 H 1 1.113 0.002 . . . . . . A 24 ILE HG13 . 36171 1 233 . 1 1 24 24 ILE HG21 H 1 0.531 0.009 . . . . . . A 24 ILE HG21 . 36171 1 234 . 1 1 24 24 ILE HG22 H 1 0.531 0.009 . . . . . . A 24 ILE HG22 . 36171 1 235 . 1 1 24 24 ILE HG23 H 1 0.531 0.009 . . . . . . A 24 ILE HG23 . 36171 1 236 . 1 1 24 24 ILE HD11 H 1 0.438 0.001 . . . . . . A 24 ILE HD11 . 36171 1 237 . 1 1 24 24 ILE HD12 H 1 0.438 0.001 . . . . . . A 24 ILE HD12 . 36171 1 238 . 1 1 24 24 ILE HD13 H 1 0.438 0.001 . . . . . . A 24 ILE HD13 . 36171 1 239 . 1 1 24 24 ILE C C 13 175.628 0.000 . . . . . . A 24 ILE C . 36171 1 240 . 1 1 24 24 ILE CA C 13 61.093 0.078 . . . . . . A 24 ILE CA . 36171 1 241 . 1 1 24 24 ILE CB C 13 38.023 0.096 . . . . . . A 24 ILE CB . 36171 1 242 . 1 1 24 24 ILE CG1 C 13 26.433 0.034 . . . . . . A 24 ILE CG1 . 36171 1 243 . 1 1 24 24 ILE CG2 C 13 16.937 0.024 . . . . . . A 24 ILE CG2 . 36171 1 244 . 1 1 24 24 ILE CD1 C 13 11.493 0.071 . . . . . . A 24 ILE CD1 . 36171 1 245 . 1 1 24 24 ILE N N 15 128.712 0.032 . . . . . . A 24 ILE N . 36171 1 246 . 1 1 25 25 CYS H H 1 6.379 0.016 . . . . . . A 25 CYS H . 36171 1 247 . 1 1 25 25 CYS HA H 1 4.237 0.002 . . . . . . A 25 CYS HA . 36171 1 248 . 1 1 25 25 CYS HB2 H 1 3.664 0.003 . . . . . . A 25 CYS HB2 . 36171 1 249 . 1 1 25 25 CYS C C 13 172.088 0.000 . . . . . . A 25 CYS C . 36171 1 250 . 1 1 25 25 CYS CA C 13 55.124 0.091 . . . . . . A 25 CYS CA . 36171 1 251 . 1 1 25 25 CYS CB C 13 46.548 0.066 . . . . . . A 25 CYS CB . 36171 1 252 . 1 1 25 25 CYS N N 15 108.883 0.031 . . . . . . A 25 CYS N . 36171 1 253 . 1 1 26 26 GLU H H 1 8.737 0.014 . . . . . . A 26 GLU H . 36171 1 254 . 1 1 26 26 GLU HA H 1 5.217 0.791 . . . . . . A 26 GLU HA . 36171 1 255 . 1 1 26 26 GLU HB2 H 1 2.179 0.000 . . . . . . A 26 GLU HB2 . 36171 1 256 . 1 1 26 26 GLU HB3 H 1 1.997 0.000 . . . . . . A 26 GLU HB3 . 36171 1 257 . 1 1 26 26 GLU HG2 H 1 2.559 0.002 . . . . . . A 26 GLU HG2 . 36171 1 258 . 1 1 26 26 GLU HG3 H 1 3.070 0.000 . . . . . . A 26 GLU HG3 . 36171 1 259 . 1 1 26 26 GLU C C 13 176.592 0.000 . . . . . . A 26 GLU C . 36171 1 260 . 1 1 26 26 GLU CA C 13 54.405 0.105 . . . . . . A 26 GLU CA . 36171 1 261 . 1 1 26 26 GLU CB C 13 29.640 0.036 . . . . . . A 26 GLU CB . 36171 1 262 . 1 1 26 26 GLU CG C 13 35.045 0.055 . . . . . . A 26 GLU CG . 36171 1 263 . 1 1 26 26 GLU N N 15 122.472 0.044 . . . . . . A 26 GLU N . 36171 1 264 . 1 1 27 27 GLY H H 1 8.648 0.026 . . . . . . A 27 GLY H . 36171 1 265 . 1 1 27 27 GLY HA2 H 1 3.453 0.000 . . . . . . A 27 GLY HA2 . 36171 1 266 . 1 1 27 27 GLY HA3 H 1 4.113 0.000 . . . . . . A 27 GLY HA3 . 36171 1 267 . 1 1 27 27 GLY C C 13 174.011 0.000 . . . . . . A 27 GLY C . 36171 1 268 . 1 1 27 27 GLY CA C 13 45.912 0.019 . . . . . . A 27 GLY CA . 36171 1 269 . 1 1 27 27 GLY N N 15 110.943 0.034 . . . . . . A 27 GLY N . 36171 1 270 . 1 1 28 28 GLU H H 1 7.159 0.007 . . . . . . A 28 GLU H . 36171 1 271 . 1 1 28 28 GLU HA H 1 4.439 0.000 . . . . . . A 28 GLU HA . 36171 1 272 . 1 1 28 28 GLU HB2 H 1 2.152 0.017 . . . . . . A 28 GLU HB2 . 36171 1 273 . 1 1 28 28 GLU HB3 H 1 2.256 0.000 . . . . . . A 28 GLU HB3 . 36171 1 274 . 1 1 28 28 GLU HG2 H 1 2.367 0.013 . . . . . . A 28 GLU HG2 . 36171 1 275 . 1 1 28 28 GLU HG3 H 1 2.439 0.000 . . . . . . A 28 GLU HG3 . 36171 1 276 . 1 1 28 28 GLU C C 13 177.530 0.000 . . . . . . A 28 GLU C . 36171 1 277 . 1 1 28 28 GLU CA C 13 55.731 0.010 . . . . . . A 28 GLU CA . 36171 1 278 . 1 1 28 28 GLU CB C 13 30.695 0.030 . . . . . . A 28 GLU CB . 36171 1 279 . 1 1 28 28 GLU CG C 13 34.771 0.000 . . . . . . A 28 GLU CG . 36171 1 280 . 1 1 28 28 GLU N N 15 116.967 0.038 . . . . . . A 28 GLU N . 36171 1 281 . 1 1 29 29 SER H H 1 9.152 0.004 . . . . . . A 29 SER H . 36171 1 282 . 1 1 29 29 SER HA H 1 4.635 0.008 . . . . . . A 29 SER HA . 36171 1 283 . 1 1 29 29 SER HB2 H 1 3.438 0.002 . . . . . . A 29 SER HB2 . 36171 1 284 . 1 1 29 29 SER HB3 H 1 3.969 0.006 . . . . . . A 29 SER HB3 . 36171 1 285 . 1 1 29 29 SER C C 13 174.031 0.000 . . . . . . A 29 SER C . 36171 1 286 . 1 1 29 29 SER CA C 13 60.635 0.061 . . . . . . A 29 SER CA . 36171 1 287 . 1 1 29 29 SER CB C 13 64.357 0.049 . . . . . . A 29 SER CB . 36171 1 288 . 1 1 29 29 SER N N 15 116.821 0.022 . . . . . . A 29 SER N . 36171 1 289 . 1 1 30 30 ASP H H 1 9.322 0.007 . . . . . . A 30 ASP H . 36171 1 290 . 1 1 30 30 ASP HA H 1 4.811 0.004 . . . . . . A 30 ASP HA . 36171 1 291 . 1 1 30 30 ASP HB2 H 1 2.853 0.004 . . . . . . A 30 ASP HB2 . 36171 1 292 . 1 1 30 30 ASP HB3 H 1 2.579 0.005 . . . . . . A 30 ASP HB3 . 36171 1 293 . 1 1 30 30 ASP CA C 13 50.931 0.053 . . . . . . A 30 ASP CA . 36171 1 294 . 1 1 30 30 ASP CB C 13 42.426 0.058 . . . . . . A 30 ASP CB . 36171 1 295 . 1 1 30 30 ASP N N 15 129.362 0.044 . . . . . . A 30 ASP N . 36171 1 296 . 1 1 31 31 PRO HA H 1 4.234 0.003 . . . . . . A 31 PRO HA . 36171 1 297 . 1 1 31 31 PRO HB3 H 1 2.253 0.004 . . . . . . A 31 PRO HB3 . 36171 1 298 . 1 1 31 31 PRO HG2 H 1 1.905 0.000 . . . . . . A 31 PRO HG2 . 36171 1 299 . 1 1 31 31 PRO HD2 H 1 3.942 0.004 . . . . . . A 31 PRO HD2 . 36171 1 300 . 1 1 31 31 PRO C C 13 177.361 0.000 . . . . . . A 31 PRO C . 36171 1 301 . 1 1 31 31 PRO CA C 13 64.442 0.074 . . . . . . A 31 PRO CA . 36171 1 302 . 1 1 31 31 PRO CB C 13 32.192 0.056 . . . . . . A 31 PRO CB . 36171 1 303 . 1 1 31 31 PRO CG C 13 27.066 0.000 . . . . . . A 31 PRO CG . 36171 1 304 . 1 1 31 31 PRO CD C 13 51.045 0.055 . . . . . . A 31 PRO CD . 36171 1 305 . 1 1 32 32 ASN H H 1 8.339 0.010 . . . . . . A 32 ASN H . 36171 1 306 . 1 1 32 32 ASN HA H 1 4.630 0.008 . . . . . . A 32 ASN HA . 36171 1 307 . 1 1 32 32 ASN HB2 H 1 2.773 0.019 . . . . . . A 32 ASN HB2 . 36171 1 308 . 1 1 32 32 ASN HD21 H 1 7.799 0.004 . . . . . . A 32 ASN HD21 . 36171 1 309 . 1 1 32 32 ASN HD22 H 1 6.920 0.007 . . . . . . A 32 ASN HD22 . 36171 1 310 . 1 1 32 32 ASN C C 13 175.169 0.000 . . . . . . A 32 ASN C . 36171 1 311 . 1 1 32 32 ASN CA C 13 53.703 0.053 . . . . . . A 32 ASN CA . 36171 1 312 . 1 1 32 32 ASN CB C 13 39.143 0.055 . . . . . . A 32 ASN CB . 36171 1 313 . 1 1 32 32 ASN CG C 13 177.063 0.000 . . . . . . A 32 ASN CG . 36171 1 314 . 1 1 32 32 ASN N N 15 113.653 0.023 . . . . . . A 32 ASN N . 36171 1 315 . 1 1 32 32 ASN ND2 N 15 114.391 0.126 . . . . . . A 32 ASN ND2 . 36171 1 316 . 1 1 33 33 ASN H H 1 7.785 0.011 . . . . . . A 33 ASN H . 36171 1 317 . 1 1 33 33 ASN HA H 1 4.908 0.009 . . . . . . A 33 ASN HA . 36171 1 318 . 1 1 33 33 ASN HB2 H 1 2.636 0.002 . . . . . . A 33 ASN HB2 . 36171 1 319 . 1 1 33 33 ASN HD21 H 1 7.566 0.001 . . . . . . A 33 ASN HD21 . 36171 1 320 . 1 1 33 33 ASN HD22 H 1 6.753 0.005 . . . . . . A 33 ASN HD22 . 36171 1 321 . 1 1 33 33 ASN CA C 13 51.676 0.056 . . . . . . A 33 ASN CA . 36171 1 322 . 1 1 33 33 ASN CB C 13 39.350 0.063 . . . . . . A 33 ASN CB . 36171 1 323 . 1 1 33 33 ASN CG C 13 177.968 0.000 . . . . . . A 33 ASN CG . 36171 1 324 . 1 1 33 33 ASN N N 15 116.425 0.045 . . . . . . A 33 ASN N . 36171 1 325 . 1 1 33 33 ASN ND2 N 15 112.506 0.091 . . . . . . A 33 ASN ND2 . 36171 1 326 . 1 1 34 34 PRO HA H 1 4.299 0.003 . . . . . . A 34 PRO HA . 36171 1 327 . 1 1 34 34 PRO HB2 H 1 2.197 0.001 . . . . . . A 34 PRO HB2 . 36171 1 328 . 1 1 34 34 PRO HG2 H 1 1.929 0.000 . . . . . . A 34 PRO HG2 . 36171 1 329 . 1 1 34 34 PRO HD2 H 1 3.556 0.005 . . . . . . A 34 PRO HD2 . 36171 1 330 . 1 1 34 34 PRO HD3 H 1 3.379 0.001 . . . . . . A 34 PRO HD3 . 36171 1 331 . 1 1 34 34 PRO C C 13 176.789 0.000 . . . . . . A 34 PRO C . 36171 1 332 . 1 1 34 34 PRO CA C 13 63.964 0.042 . . . . . . A 34 PRO CA . 36171 1 333 . 1 1 34 34 PRO CB C 13 32.375 0.036 . . . . . . A 34 PRO CB . 36171 1 334 . 1 1 34 34 PRO CG C 13 27.344 0.000 . . . . . . A 34 PRO CG . 36171 1 335 . 1 1 34 34 PRO CD C 13 50.246 0.028 . . . . . . A 34 PRO CD . 36171 1 336 . 1 1 35 35 LYS H H 1 7.752 0.010 . . . . . . A 35 LYS H . 36171 1 337 . 1 1 35 35 LYS HA H 1 4.314 0.012 . . . . . . A 35 LYS HA . 36171 1 338 . 1 1 35 35 LYS HB2 H 1 1.710 0.008 . . . . . . A 35 LYS HB2 . 36171 1 339 . 1 1 35 35 LYS HG2 H 1 1.371 0.003 . . . . . . A 35 LYS HG2 . 36171 1 340 . 1 1 35 35 LYS HD2 H 1 1.597 0.000 . . . . . . A 35 LYS HD2 . 36171 1 341 . 1 1 35 35 LYS HE2 H 1 3.038 0.004 . . . . . . A 35 LYS HE2 . 36171 1 342 . 1 1 35 35 LYS C C 13 175.396 0.000 . . . . . . A 35 LYS C . 36171 1 343 . 1 1 35 35 LYS CA C 13 55.493 0.073 . . . . . . A 35 LYS CA . 36171 1 344 . 1 1 35 35 LYS CB C 13 34.326 0.073 . . . . . . A 35 LYS CB . 36171 1 345 . 1 1 35 35 LYS CG C 13 24.630 0.013 . . . . . . A 35 LYS CG . 36171 1 346 . 1 1 35 35 LYS CD C 13 30.198 0.000 . . . . . . A 35 LYS CD . 36171 1 347 . 1 1 35 35 LYS CE C 13 42.197 0.044 . . . . . . A 35 LYS CE . 36171 1 348 . 1 1 35 35 LYS N N 15 122.007 0.034 . . . . . . A 35 LYS N . 36171 1 349 . 1 1 36 36 ALA H H 1 8.256 0.008 . . . . . . A 36 ALA H . 36171 1 350 . 1 1 36 36 ALA HA H 1 4.324 0.004 . . . . . . A 36 ALA HA . 36171 1 351 . 1 1 36 36 ALA HB1 H 1 1.256 0.012 . . . . . . A 36 ALA HB1 . 36171 1 352 . 1 1 36 36 ALA HB2 H 1 1.256 0.012 . . . . . . A 36 ALA HB2 . 36171 1 353 . 1 1 36 36 ALA HB3 H 1 1.256 0.012 . . . . . . A 36 ALA HB3 . 36171 1 354 . 1 1 36 36 ALA C C 13 177.109 0.000 . . . . . . A 36 ALA C . 36171 1 355 . 1 1 36 36 ALA CA C 13 52.268 0.063 . . . . . . A 36 ALA CA . 36171 1 356 . 1 1 36 36 ALA CB C 13 17.920 0.082 . . . . . . A 36 ALA CB . 36171 1 357 . 1 1 36 36 ALA N N 15 125.235 0.086 . . . . . . A 36 ALA N . 36171 1 358 . 1 1 37 37 CYS H H 1 8.017 0.008 . . . . . . A 37 CYS H . 36171 1 359 . 1 1 37 37 CYS HA H 1 5.238 0.013 . . . . . . A 37 CYS HA . 36171 1 360 . 1 1 37 37 CYS HB2 H 1 3.079 0.011 . . . . . . A 37 CYS HB2 . 36171 1 361 . 1 1 37 37 CYS HB3 H 1 2.471 0.012 . . . . . . A 37 CYS HB3 . 36171 1 362 . 1 1 37 37 CYS CA C 13 51.560 0.030 . . . . . . A 37 CYS CA . 36171 1 363 . 1 1 37 37 CYS CB C 13 40.499 0.054 . . . . . . A 37 CYS CB . 36171 1 364 . 1 1 37 37 CYS N N 15 122.714 0.027 . . . . . . A 37 CYS N . 36171 1 365 . 1 1 38 38 PRO HA H 1 4.448 0.001 . . . . . . A 38 PRO HA . 36171 1 366 . 1 1 38 38 PRO HB2 H 1 2.321 0.003 . . . . . . A 38 PRO HB2 . 36171 1 367 . 1 1 38 38 PRO HG2 H 1 1.874 0.000 . . . . . . A 38 PRO HG2 . 36171 1 368 . 1 1 38 38 PRO HD2 H 1 3.450 0.001 . . . . . . A 38 PRO HD2 . 36171 1 369 . 1 1 38 38 PRO HD3 H 1 3.829 0.004 . . . . . . A 38 PRO HD3 . 36171 1 370 . 1 1 38 38 PRO C C 13 176.948 0.000 . . . . . . A 38 PRO C . 36171 1 371 . 1 1 38 38 PRO CA C 13 62.448 0.047 . . . . . . A 38 PRO CA . 36171 1 372 . 1 1 38 38 PRO CB C 13 32.213 0.049 . . . . . . A 38 PRO CB . 36171 1 373 . 1 1 38 38 PRO CG C 13 27.665 0.000 . . . . . . A 38 PRO CG . 36171 1 374 . 1 1 38 38 PRO CD C 13 50.601 0.052 . . . . . . A 38 PRO CD . 36171 1 375 . 1 1 39 39 ARG H H 1 8.605 0.009 . . . . . . A 39 ARG H . 36171 1 376 . 1 1 39 39 ARG HA H 1 4.218 0.006 . . . . . . A 39 ARG HA . 36171 1 377 . 1 1 39 39 ARG HB2 H 1 1.599 0.000 . . . . . . A 39 ARG HB2 . 36171 1 378 . 1 1 39 39 ARG HB3 H 1 1.859 0.007 . . . . . . A 39 ARG HB3 . 36171 1 379 . 1 1 39 39 ARG HG2 H 1 1.550 0.002 . . . . . . A 39 ARG HG2 . 36171 1 380 . 1 1 39 39 ARG HD2 H 1 3.112 0.005 . . . . . . A 39 ARG HD2 . 36171 1 381 . 1 1 39 39 ARG HE H 1 7.091 0.002 . . . . . . A 39 ARG HE . 36171 1 382 . 1 1 39 39 ARG C C 13 176.228 0.000 . . . . . . A 39 ARG C . 36171 1 383 . 1 1 39 39 ARG CA C 13 55.292 0.035 . . . . . . A 39 ARG CA . 36171 1 384 . 1 1 39 39 ARG CB C 13 29.868 0.023 . . . . . . A 39 ARG CB . 36171 1 385 . 1 1 39 39 ARG CG C 13 26.959 0.031 . . . . . . A 39 ARG CG . 36171 1 386 . 1 1 39 39 ARG CD C 13 42.949 0.078 . . . . . . A 39 ARG CD . 36171 1 387 . 1 1 39 39 ARG N N 15 120.374 0.025 . . . . . . A 39 ARG N . 36171 1 388 . 1 1 39 39 ARG NE N 15 120.680 0.037 . . . . . . A 39 ARG NE . 36171 1 389 . 1 1 40 40 ASN H H 1 7.655 0.008 . . . . . . A 40 ASN H . 36171 1 390 . 1 1 40 40 ASN HA H 1 4.401 0.010 . . . . . . A 40 ASN HA . 36171 1 391 . 1 1 40 40 ASN HB2 H 1 2.586 0.007 . . . . . . A 40 ASN HB2 . 36171 1 392 . 1 1 40 40 ASN HD21 H 1 6.765 0.005 . . . . . . A 40 ASN HD21 . 36171 1 393 . 1 1 40 40 ASN HD22 H 1 7.388 0.009 . . . . . . A 40 ASN HD22 . 36171 1 394 . 1 1 40 40 ASN C C 13 174.443 0.000 . . . . . . A 40 ASN C . 36171 1 395 . 1 1 40 40 ASN CA C 13 53.180 0.047 . . . . . . A 40 ASN CA . 36171 1 396 . 1 1 40 40 ASN CB C 13 38.442 0.027 . . . . . . A 40 ASN CB . 36171 1 397 . 1 1 40 40 ASN CG C 13 176.764 0.000 . . . . . . A 40 ASN CG . 36171 1 398 . 1 1 40 40 ASN N N 15 116.089 0.045 . . . . . . A 40 ASN N . 36171 1 399 . 1 1 40 40 ASN ND2 N 15 112.860 0.195 . . . . . . A 40 ASN ND2 . 36171 1 400 . 1 1 41 41 CYS H H 1 8.629 0.008 . . . . . . A 41 CYS H . 36171 1 401 . 1 1 41 41 CYS HA H 1 4.297 0.012 . . . . . . A 41 CYS HA . 36171 1 402 . 1 1 41 41 CYS HB2 H 1 3.450 0.000 . . . . . . A 41 CYS HB2 . 36171 1 403 . 1 1 41 41 CYS C C 13 174.445 0.000 . . . . . . A 41 CYS C . 36171 1 404 . 1 1 41 41 CYS CA C 13 52.978 0.041 . . . . . . A 41 CYS CA . 36171 1 405 . 1 1 41 41 CYS CB C 13 40.715 0.067 . . . . . . A 41 CYS CB . 36171 1 406 . 1 1 41 41 CYS N N 15 119.390 0.049 . . . . . . A 41 CYS N . 36171 1 407 . 1 1 42 42 ASP H H 1 9.034 0.010 . . . . . . A 42 ASP H . 36171 1 408 . 1 1 42 42 ASP HA H 1 4.847 0.024 . . . . . . A 42 ASP HA . 36171 1 409 . 1 1 42 42 ASP CA C 13 51.315 0.030 . . . . . . A 42 ASP CA . 36171 1 410 . 1 1 42 42 ASP CB C 13 41.414 0.000 . . . . . . A 42 ASP CB . 36171 1 411 . 1 1 42 42 ASP N N 15 126.298 0.051 . . . . . . A 42 ASP N . 36171 1 412 . 1 1 43 43 PRO HA H 1 4.396 0.003 . . . . . . A 43 PRO HA . 36171 1 413 . 1 1 43 43 PRO HB2 H 1 2.260 0.000 . . . . . . A 43 PRO HB2 . 36171 1 414 . 1 1 43 43 PRO HG2 H 1 1.972 0.003 . . . . . . A 43 PRO HG2 . 36171 1 415 . 1 1 43 43 PRO HD2 H 1 3.911 0.011 . . . . . . A 43 PRO HD2 . 36171 1 416 . 1 1 43 43 PRO C C 13 177.172 0.000 . . . . . . A 43 PRO C . 36171 1 417 . 1 1 43 43 PRO CA C 13 63.862 0.049 . . . . . . A 43 PRO CA . 36171 1 418 . 1 1 43 43 PRO CB C 13 32.014 0.000 . . . . . . A 43 PRO CB . 36171 1 419 . 1 1 43 43 PRO CG C 13 26.948 0.063 . . . . . . A 43 PRO CG . 36171 1 420 . 1 1 43 43 PRO CD C 13 51.025 0.063 . . . . . . A 43 PRO CD . 36171 1 421 . 1 1 44 44 ASN H H 1 8.715 0.005 . . . . . . A 44 ASN H . 36171 1 422 . 1 1 44 44 ASN HA H 1 4.537 0.017 . . . . . . A 44 ASN HA . 36171 1 423 . 1 1 44 44 ASN HB2 H 1 2.612 0.000 . . . . . . A 44 ASN HB2 . 36171 1 424 . 1 1 44 44 ASN HD21 H 1 8.033 0.005 . . . . . . A 44 ASN HD21 . 36171 1 425 . 1 1 44 44 ASN HD22 H 1 6.979 0.000 . . . . . . A 44 ASN HD22 . 36171 1 426 . 1 1 44 44 ASN C C 13 175.154 0.000 . . . . . . A 44 ASN C . 36171 1 427 . 1 1 44 44 ASN CA C 13 53.355 0.137 . . . . . . A 44 ASN CA . 36171 1 428 . 1 1 44 44 ASN CB C 13 39.248 0.000 . . . . . . A 44 ASN CB . 36171 1 429 . 1 1 44 44 ASN CG C 13 177.129 0.000 . . . . . . A 44 ASN CG . 36171 1 430 . 1 1 44 44 ASN N N 15 115.898 0.062 . . . . . . A 44 ASN N . 36171 1 431 . 1 1 44 44 ASN ND2 N 15 115.926 0.037 . . . . . . A 44 ASN ND2 . 36171 1 432 . 1 1 45 45 ILE H H 1 7.214 0.012 . . . . . . A 45 ILE H . 36171 1 433 . 1 1 45 45 ILE HA H 1 3.508 0.008 . . . . . . A 45 ILE HA . 36171 1 434 . 1 1 45 45 ILE HB H 1 1.649 0.005 . . . . . . A 45 ILE HB . 36171 1 435 . 1 1 45 45 ILE HG12 H 1 0.425 0.002 . . . . . . A 45 ILE HG12 . 36171 1 436 . 1 1 45 45 ILE HG13 H 1 1.403 0.005 . . . . . . A 45 ILE HG13 . 36171 1 437 . 1 1 45 45 ILE HG21 H 1 0.737 0.002 . . . . . . A 45 ILE HG21 . 36171 1 438 . 1 1 45 45 ILE HG22 H 1 0.737 0.002 . . . . . . A 45 ILE HG22 . 36171 1 439 . 1 1 45 45 ILE HG23 H 1 0.737 0.002 . . . . . . A 45 ILE HG23 . 36171 1 440 . 1 1 45 45 ILE HD11 H 1 0.426 0.003 . . . . . . A 45 ILE HD11 . 36171 1 441 . 1 1 45 45 ILE HD12 H 1 0.426 0.003 . . . . . . A 45 ILE HD12 . 36171 1 442 . 1 1 45 45 ILE HD13 H 1 0.426 0.003 . . . . . . A 45 ILE HD13 . 36171 1 443 . 1 1 45 45 ILE C C 13 173.930 0.000 . . . . . . A 45 ILE C . 36171 1 444 . 1 1 45 45 ILE CA C 13 62.951 0.043 . . . . . . A 45 ILE CA . 36171 1 445 . 1 1 45 45 ILE CB C 13 38.888 0.036 . . . . . . A 45 ILE CB . 36171 1 446 . 1 1 45 45 ILE CG1 C 13 28.539 0.046 . . . . . . A 45 ILE CG1 . 36171 1 447 . 1 1 45 45 ILE CG2 C 13 18.522 0.077 . . . . . . A 45 ILE CG2 . 36171 1 448 . 1 1 45 45 ILE CD1 C 13 13.399 0.060 . . . . . . A 45 ILE CD1 . 36171 1 449 . 1 1 45 45 ILE N N 15 117.732 0.087 . . . . . . A 45 ILE N . 36171 1 450 . 1 1 46 46 ALA H H 1 9.438 0.015 . . . . . . A 46 ALA H . 36171 1 451 . 1 1 46 46 ALA HA H 1 4.741 0.012 . . . . . . A 46 ALA HA . 36171 1 452 . 1 1 46 46 ALA HB1 H 1 1.500 0.006 . . . . . . A 46 ALA HB1 . 36171 1 453 . 1 1 46 46 ALA HB2 H 1 1.500 0.006 . . . . . . A 46 ALA HB2 . 36171 1 454 . 1 1 46 46 ALA HB3 H 1 1.500 0.006 . . . . . . A 46 ALA HB3 . 36171 1 455 . 1 1 46 46 ALA C C 13 177.057 0.000 . . . . . . A 46 ALA C . 36171 1 456 . 1 1 46 46 ALA CA C 13 52.573 0.024 . . . . . . A 46 ALA CA . 36171 1 457 . 1 1 46 46 ALA CB C 13 22.005 0.042 . . . . . . A 46 ALA CB . 36171 1 458 . 1 1 46 46 ALA N N 15 129.869 0.030 . . . . . . A 46 ALA N . 36171 1 459 . 1 1 47 47 TYR H H 1 7.947 0.018 . . . . . . A 47 TYR H . 36171 1 460 . 1 1 47 47 TYR HA H 1 4.932 0.012 . . . . . . A 47 TYR HA . 36171 1 461 . 1 1 47 47 TYR HB3 H 1 3.121 0.006 . . . . . . A 47 TYR HB3 . 36171 1 462 . 1 1 47 47 TYR HD1 H 1 6.770 0.012 . . . . . . A 47 TYR HD1 . 36171 1 463 . 1 1 47 47 TYR HD2 H 1 6.770 0.012 . . . . . . A 47 TYR HD2 . 36171 1 464 . 1 1 47 47 TYR HE1 H 1 6.450 0.002 . . . . . . A 47 TYR HE1 . 36171 1 465 . 1 1 47 47 TYR HE2 H 1 6.450 0.002 . . . . . . A 47 TYR HE2 . 36171 1 466 . 1 1 47 47 TYR C C 13 171.709 0.000 . . . . . . A 47 TYR C . 36171 1 467 . 1 1 47 47 TYR CA C 13 56.895 0.033 . . . . . . A 47 TYR CA . 36171 1 468 . 1 1 47 47 TYR CB C 13 39.540 0.047 . . . . . . A 47 TYR CB . 36171 1 469 . 1 1 47 47 TYR CD1 C 13 133.255 0.042 . . . . . . A 47 TYR CD1 . 36171 1 470 . 1 1 47 47 TYR N N 15 112.700 0.087 . . . . . . A 47 TYR N . 36171 1 471 . 1 1 48 48 SER H H 1 8.605 0.008 . . . . . . A 48 SER H . 36171 1 472 . 1 1 48 48 SER HA H 1 5.512 0.007 . . . . . . A 48 SER HA . 36171 1 473 . 1 1 48 48 SER HB2 H 1 3.278 0.013 . . . . . . A 48 SER HB2 . 36171 1 474 . 1 1 48 48 SER HB3 H 1 3.411 0.002 . . . . . . A 48 SER HB3 . 36171 1 475 . 1 1 48 48 SER C C 13 173.703 0.000 . . . . . . A 48 SER C . 36171 1 476 . 1 1 48 48 SER CA C 13 54.787 0.037 . . . . . . A 48 SER CA . 36171 1 477 . 1 1 48 48 SER CB C 13 67.880 0.054 . . . . . . A 48 SER CB . 36171 1 478 . 1 1 48 48 SER N N 15 113.131 0.030 . . . . . . A 48 SER N . 36171 1 479 . 1 1 49 49 LEU H H 1 8.814 0.012 . . . . . . A 49 LEU H . 36171 1 480 . 1 1 49 49 LEU HA H 1 4.743 0.008 . . . . . . A 49 LEU HA . 36171 1 481 . 1 1 49 49 LEU HB2 H 1 1.714 0.004 . . . . . . A 49 LEU HB2 . 36171 1 482 . 1 1 49 49 LEU HG H 1 1.855 0.002 . . . . . . A 49 LEU HG . 36171 1 483 . 1 1 49 49 LEU HD11 H 1 0.985 0.001 . . . . . . A 49 LEU HD11 . 36171 1 484 . 1 1 49 49 LEU HD12 H 1 0.985 0.001 . . . . . . A 49 LEU HD12 . 36171 1 485 . 1 1 49 49 LEU HD13 H 1 0.985 0.001 . . . . . . A 49 LEU HD13 . 36171 1 486 . 1 1 49 49 LEU HD21 H 1 0.836 0.003 . . . . . . A 49 LEU HD21 . 36171 1 487 . 1 1 49 49 LEU HD22 H 1 0.836 0.003 . . . . . . A 49 LEU HD22 . 36171 1 488 . 1 1 49 49 LEU HD23 H 1 0.836 0.003 . . . . . . A 49 LEU HD23 . 36171 1 489 . 1 1 49 49 LEU C C 13 176.250 0.000 . . . . . . A 49 LEU C . 36171 1 490 . 1 1 49 49 LEU CA C 13 55.296 0.054 . . . . . . A 49 LEU CA . 36171 1 491 . 1 1 49 49 LEU CB C 13 44.834 0.030 . . . . . . A 49 LEU CB . 36171 1 492 . 1 1 49 49 LEU CG C 13 26.990 0.000 . . . . . . A 49 LEU CG . 36171 1 493 . 1 1 49 49 LEU CD1 C 13 23.526 0.038 . . . . . . A 49 LEU CD1 . 36171 1 494 . 1 1 49 49 LEU CD2 C 13 25.250 0.007 . . . . . . A 49 LEU CD2 . 36171 1 495 . 1 1 49 49 LEU N N 15 121.697 0.061 . . . . . . A 49 LEU N . 36171 1 496 . 1 1 50 50 CYS H H 1 8.557 0.018 . . . . . . A 50 CYS H . 36171 1 497 . 1 1 50 50 CYS HA H 1 4.982 0.000 . . . . . . A 50 CYS HA . 36171 1 498 . 1 1 50 50 CYS HB2 H 1 3.168 0.013 . . . . . . A 50 CYS HB2 . 36171 1 499 . 1 1 50 50 CYS HB3 H 1 3.019 0.002 . . . . . . A 50 CYS HB3 . 36171 1 500 . 1 1 50 50 CYS CA C 13 56.462 0.000 . . . . . . A 50 CYS CA . 36171 1 501 . 1 1 50 50 CYS CB C 13 46.976 0.044 . . . . . . A 50 CYS CB . 36171 1 502 . 1 1 50 50 CYS N N 15 128.821 0.100 . . . . . . A 50 CYS N . 36171 1 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronuclear_noe_list_1 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_noe_list_1 _Heteronucl_NOE_list.Entry_ID 36171 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 800 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'peak height' _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 10 '3D 1H-15N NOESY' . . . 36171 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 ARG H H 1 . 1 1 2 2 ARG N N 15 0.10605 . . . . . . . . . . . 36171 1 2 . 1 1 3 3 LEU H H 1 . 1 1 3 3 LEU N N 15 0.53110 . . . . . . . . . . . 36171 1 3 . 1 1 4 4 CYS H H 1 . 1 1 4 4 CYS N N 15 0.68760 . . . . . . . . . . . 36171 1 4 . 1 1 5 5 THR H H 1 . 1 1 5 5 THR N N 15 0.78097 . . . . . . . . . . . 36171 1 5 . 1 1 6 6 ASN H H 1 . 1 1 6 6 ASN N N 15 0.80056 . . . . . . . . . . . 36171 1 6 . 1 1 7 7 CYS H H 1 . 1 1 7 7 CYS N N 15 0.73799 . . . . . . . . . . . 36171 1 7 . 1 1 8 8 CYS H H 1 . 1 1 8 8 CYS N N 15 0.82167 . . . . . . . . . . . 36171 1 8 . 1 1 9 9 ALA H H 1 . 1 1 9 9 ALA N N 15 0.83713 . . . . . . . . . . . 36171 1 9 . 1 1 10 10 GLY H H 1 . 1 1 10 10 GLY N N 15 0.85012 . . . . . . . . . . . 36171 1 10 . 1 1 11 11 ARG H H 1 . 1 1 11 11 ARG N N 15 0.86194 . . . . . . . . . . . 36171 1 11 . 1 1 12 12 LYS H H 1 . 1 1 12 12 LYS N N 15 0.76400 . . . . . . . . . . . 36171 1 12 . 1 1 13 13 GLY H H 1 . 1 1 13 13 GLY N N 15 0.79918 . . . . . . . . . . . 36171 1 13 . 1 1 14 14 CYS H H 1 . 1 1 14 14 CYS N N 15 0.75104 . . . . . . . . . . . 36171 1 14 . 1 1 15 15 ASN H H 1 . 1 1 15 15 ASN N N 15 0.78173 . . . . . . . . . . . 36171 1 15 . 1 1 16 16 TYR H H 1 . 1 1 16 16 TYR N N 15 0.75093 . . . . . . . . . . . 36171 1 16 . 1 1 17 17 TYR H H 1 . 1 1 17 17 TYR N N 15 0.76800 . . . . . . . . . . . 36171 1 17 . 1 1 18 18 SER H H 1 . 1 1 18 18 SER N N 15 0.75693 . . . . . . . . . . . 36171 1 18 . 1 1 19 19 ALA H H 1 . 1 1 19 19 ALA N N 15 0.79096 . . . . . . . . . . . 36171 1 19 . 1 1 20 20 ASP H H 1 . 1 1 20 20 ASP N N 15 0.88340 . . . . . . . . . . . 36171 1 20 . 1 1 21 21 GLY H H 1 . 1 1 21 21 GLY N N 15 0.81040 . . . . . . . . . . . 36171 1 21 . 1 1 22 22 THR H H 1 . 1 1 22 22 THR N N 15 0.73430 . . . . . . . . . . . 36171 1 22 . 1 1 23 23 PHE H H 1 . 1 1 23 23 PHE N N 15 0.78272 . . . . . . . . . . . 36171 1 23 . 1 1 24 24 ILE H H 1 . 1 1 24 24 ILE N N 15 0.71028 . . . . . . . . . . . 36171 1 24 . 1 1 25 25 CYS H H 1 . 1 1 25 25 CYS N N 15 0.80293 . . . . . . . . . . . 36171 1 25 . 1 1 26 26 GLU H H 1 . 1 1 26 26 GLU N N 15 0.75934 . . . . . . . . . . . 36171 1 26 . 1 1 27 27 GLY H H 1 . 1 1 27 27 GLY N N 15 0.77335 . . . . . . . . . . . 36171 1 27 . 1 1 28 28 GLU H H 1 . 1 1 28 28 GLU N N 15 0.81979 . . . . . . . . . . . 36171 1 28 . 1 1 29 29 SER H H 1 . 1 1 29 29 SER N N 15 0.83205 . . . . . . . . . . . 36171 1 29 . 1 1 30 30 ASP H H 1 . 1 1 30 30 ASP N N 15 0.59903 . . . . . . . . . . . 36171 1 30 . 1 1 32 32 ASN H H 1 . 1 1 32 32 ASN N N 15 0.52154 . . . . . . . . . . . 36171 1 31 . 1 1 33 33 ASN H H 1 . 1 1 33 33 ASN N N 15 0.56753 . . . . . . . . . . . 36171 1 32 . 1 1 35 35 LYS H H 1 . 1 1 35 35 LYS N N 15 0.62006 . . . . . . . . . . . 36171 1 33 . 1 1 36 36 ALA H H 1 . 1 1 36 36 ALA N N 15 0.67850 . . . . . . . . . . . 36171 1 34 . 1 1 37 37 CYS H H 1 . 1 1 37 37 CYS N N 15 0.76466 . . . . . . . . . . . 36171 1 35 . 1 1 39 39 ARG H H 1 . 1 1 39 39 ARG N N 15 0.67717 . . . . . . . . . . . 36171 1 36 . 1 1 40 40 ASN H H 1 . 1 1 40 40 ASN N N 15 0.57955 . . . . . . . . . . . 36171 1 37 . 1 1 41 41 CYS H H 1 . 1 1 41 41 CYS N N 15 0.67626 . . . . . . . . . . . 36171 1 38 . 1 1 42 42 ASP H H 1 . 1 1 42 42 ASP N N 15 0.72256 . . . . . . . . . . . 36171 1 39 . 1 1 44 44 ASN H H 1 . 1 1 44 44 ASN N N 15 0.85042 . . . . . . . . . . . 36171 1 40 . 1 1 45 45 ILE H H 1 . 1 1 45 45 ILE N N 15 0.80516 . . . . . . . . . . . 36171 1 41 . 1 1 46 46 ALA H H 1 . 1 1 46 46 ALA N N 15 0.76237 . . . . . . . . . . . 36171 1 42 . 1 1 47 47 TYR H H 1 . 1 1 47 47 TYR N N 15 0.84749 . . . . . . . . . . . 36171 1 43 . 1 1 48 48 SER H H 1 . 1 1 48 48 SER N N 15 0.75439 . . . . . . . . . . . 36171 1 44 . 1 1 49 49 LEU H H 1 . 1 1 49 49 LEU N N 15 0.68017 . . . . . . . . . . . 36171 1 45 . 1 1 50 50 CYS H H 1 . 1 1 50 50 CYS N N 15 0.65350 . . . . . . . . . . . 36171 1 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_heteronuclear_T1_list_1 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronuclear_T1_list_1 _Heteronucl_T1_list.Entry_ID 36171 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 800 _Heteronucl_T1_list.T1_coherence_type Sz _Heteronucl_T1_list.T1_val_units ms _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 10 '3D 1H-15N NOESY' . . . 36171 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 ARG N N 15 584.72352 29.10050 . . . . . 36171 1 2 . 1 1 3 3 LEU N N 15 594.16753 26.22632 . . . . . 36171 1 3 . 1 1 4 4 CYS N N 15 484.14138 8.97072 . . . . . 36171 1 4 . 1 1 5 5 THR N N 15 428.90531 20.48382 . . . . . 36171 1 5 . 1 1 6 6 ASN N N 15 475.50482 8.67514 . . . . . 36171 1 6 . 1 1 7 7 CYS N N 15 394.99887 8.01829 . . . . . 36171 1 7 . 1 1 8 8 CYS N N 15 443.22834 9.90949 . . . . . 36171 1 8 . 1 1 9 9 ALA N N 15 421.83705 9.08877 . . . . . 36171 1 9 . 1 1 10 10 GLY N N 15 427.84060 19.03897 . . . . . 36171 1 10 . 1 1 11 11 ARG N N 15 445.12848 10.20562 . . . . . 36171 1 11 . 1 1 12 12 LYS N N 15 448.17603 6.75135 . . . . . 36171 1 12 . 1 1 13 13 GLY N N 15 450.90138 9.07963 . . . . . 36171 1 13 . 1 1 14 14 CYS N N 15 448.85950 11.63840 . . . . . 36171 1 14 . 1 1 15 15 ASN N N 15 415.14881 9.28657 . . . . . 36171 1 15 . 1 1 16 16 TYR N N 15 436.14958 7.42689 . . . . . 36171 1 16 . 1 1 17 17 TYR N N 15 447.17494 8.79349 . . . . . 36171 1 17 . 1 1 18 18 SER N N 15 439.43630 7.90742 . . . . . 36171 1 18 . 1 1 19 19 ALA N N 15 436.88191 7.83423 . . . . . 36171 1 19 . 1 1 20 20 ASP N N 15 429.94542 9.96247 . . . . . 36171 1 20 . 1 1 21 21 GLY N N 15 436.87609 15.18463 . . . . . 36171 1 21 . 1 1 22 22 THR N N 15 400.77114 9.36258 . . . . . 36171 1 22 . 1 1 23 23 PHE N N 15 423.93358 9.88884 . . . . . 36171 1 23 . 1 1 24 24 ILE N N 15 446.45060 9.98851 . . . . . 36171 1 24 . 1 1 25 25 CYS N N 15 429.48956 8.02235 . . . . . 36171 1 25 . 1 1 26 26 GLU N N 15 468.96962 7.62323 . . . . . 36171 1 26 . 1 1 27 27 GLY N N 15 416.88322 6.93527 . . . . . 36171 1 27 . 1 1 28 28 GLU N N 15 447.08012 9.93829 . . . . . 36171 1 28 . 1 1 29 29 SER N N 15 431.77547 8.22139 . . . . . 36171 1 29 . 1 1 30 30 ASP N N 15 480.55965 9.42065 . . . . . 36171 1 30 . 1 1 32 32 ASN N N 15 540.83557 7.63628 . . . . . 36171 1 31 . 1 1 33 33 ASN N N 15 533.64871 10.24799 . . . . . 36171 1 32 . 1 1 35 35 LYS N N 15 558.22250 12.83300 . . . . . 36171 1 33 . 1 1 36 36 ALA N N 15 523.32086 19.96115 . . . . . 36171 1 34 . 1 1 37 37 CYS N N 15 548.19777 18.89125 . . . . . 36171 1 35 . 1 1 39 39 ARG N N 15 475.98072 10.51246 . . . . . 36171 1 36 . 1 1 40 40 ASN N N 15 590.89321 12.13672 . . . . . 36171 1 37 . 1 1 41 41 CYS N N 15 439.95949 11.91968 . . . . . 36171 1 38 . 1 1 42 42 ASP N N 15 416.77395 13.02657 . . . . . 36171 1 39 . 1 1 44 44 ASN N N 15 456.11777 6.63737 . . . . . 36171 1 40 . 1 1 45 45 ILE N N 15 469.82043 7.98981 . . . . . 36171 1 41 . 1 1 46 46 ALA N N 15 429.05515 13.72678 . . . . . 36171 1 42 . 1 1 47 47 TYR N N 15 447.31084 6.40647 . . . . . 36171 1 43 . 1 1 48 48 SER N N 15 425.95753 12.27047 . . . . . 36171 1 44 . 1 1 49 49 LEU N N 15 475.86755 8.65366 . . . . . 36171 1 45 . 1 1 50 50 CYS N N 15 476.20480 15.48017 . . . . . 36171 1 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_heteronuclear_T2_list_1 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronuclear_T2_list_1 _Heteronucl_T2_list.Entry_ID 36171 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method . _Heteronucl_T2_list.Temp_control_method . _Heteronucl_T2_list.Spectrometer_frequency_1H 800 _Heteronucl_T2_list.T2_coherence_type S(+,-) _Heteronucl_T2_list.T2_val_units ms _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 10 '3D 1H-15N NOESY' . . . 36171 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 ARG N N 15 195.87399 18.46983 . . . . . . . 36171 1 2 . 1 1 3 3 LEU N N 15 192.54811 9.25242 . . . . . . . 36171 1 3 . 1 1 4 4 CYS N N 15 168.67649 8.37521 . . . . . . . 36171 1 4 . 1 1 5 5 THR N N 15 29.22705 2.56929 . . . . . . . 36171 1 5 . 1 1 6 6 ASN N N 15 114.60257 3.42693 . . . . . . . 36171 1 6 . 1 1 7 7 CYS N N 15 180.05291 6.25774 . . . . . . . 36171 1 7 . 1 1 8 8 CYS N N 15 169.45169 4.80153 . . . . . . . 36171 1 8 . 1 1 9 9 ALA N N 15 174.60317 3.39444 . . . . . . . 36171 1 9 . 1 1 10 10 GLY N N 15 149.51293 7.64584 . . . . . . . 36171 1 10 . 1 1 11 11 ARG N N 15 172.93290 4.39795 . . . . . . . 36171 1 11 . 1 1 12 12 LYS N N 15 138.01169 3.31517 . . . . . . . 36171 1 12 . 1 1 13 13 GLY N N 15 188.42153 5.66449 . . . . . . . 36171 1 13 . 1 1 14 14 CYS N N 15 178.09052 4.48210 . . . . . . . 36171 1 14 . 1 1 15 15 ASN N N 15 213.58784 11.91007 . . . . . . . 36171 1 15 . 1 1 16 16 TYR N N 15 202.89285 8.75723 . . . . . . . 36171 1 16 . 1 1 17 17 TYR N N 15 190.82988 4.46213 . . . . . . . 36171 1 17 . 1 1 18 18 SER N N 15 191.05199 5.80617 . . . . . . . 36171 1 18 . 1 1 19 19 ALA N N 15 190.92596 4.30618 . . . . . . . 36171 1 19 . 1 1 20 20 ASP N N 15 204.90812 9.58552 . . . . . . . 36171 1 20 . 1 1 21 21 GLY N N 15 138.56957 6.02897 . . . . . . . 36171 1 21 . 1 1 22 22 THR N N 15 169.86791 7.34259 . . . . . . . 36171 1 22 . 1 1 23 23 PHE N N 15 155.74521 6.47400 . . . . . . . 36171 1 23 . 1 1 24 24 ILE N N 15 173.92628 10.77059 . . . . . . . 36171 1 24 . 1 1 25 25 CYS N N 15 157.71768 11.48201 . . . . . . . 36171 1 25 . 1 1 26 26 GLU N N 15 194.03340 5.55498 . . . . . . . 36171 1 26 . 1 1 27 27 GLY N N 15 165.12833 8.73625 . . . . . . . 36171 1 27 . 1 1 28 28 GLU N N 15 180.96711 5.19441 . . . . . . . 36171 1 28 . 1 1 29 29 SER N N 15 176.03237 6.32071 . . . . . . . 36171 1 29 . 1 1 30 30 ASP N N 15 95.40919 2.82742 . . . . . . . 36171 1 30 . 1 1 32 32 ASN N N 15 226.31591 5.85082 . . . . . . . 36171 1 31 . 1 1 33 33 ASN N N 15 225.28362 5.24654 . . . . . . . 36171 1 32 . 1 1 35 35 LYS N N 15 210.70091 6.27773 . . . . . . . 36171 1 33 . 1 1 36 36 ALA N N 15 194.65181 7.86826 . . . . . . . 36171 1 34 . 1 1 37 37 CYS N N 15 174.96574 3.70710 . . . . . . . 36171 1 35 . 1 1 39 39 ARG N N 15 201.58781 7.81984 . . . . . . . 36171 1 36 . 1 1 40 40 ASN N N 15 196.73591 6.86006 . . . . . . . 36171 1 37 . 1 1 41 41 CYS N N 15 139.47594 4.52229 . . . . . . . 36171 1 38 . 1 1 42 42 ASP N N 15 93.61331 3.67668 . . . . . . . 36171 1 39 . 1 1 44 44 ASN N N 15 182.35906 4.11327 . . . . . . . 36171 1 40 . 1 1 45 45 ILE N N 15 191.40677 5.13294 . . . . . . . 36171 1 41 . 1 1 46 46 ALA N N 15 141.94543 6.50329 . . . . . . . 36171 1 42 . 1 1 47 47 TYR N N 15 202.77242 13.09595 . . . . . . . 36171 1 43 . 1 1 48 48 SER N N 15 216.86197 9.55710 . . . . . . . 36171 1 44 . 1 1 49 49 LEU N N 15 197.90316 7.82469 . . . . . . . 36171 1 45 . 1 1 50 50 CYS N N 15 172.45164 7.58130 . . . . . . . 36171 1 stop_ save_