data_6627 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6627 _Entry.Title ; Structure of cyclotide Kalata B1 in DPC micelles solution ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-05-12 _Entry.Accession_date 2005-05-12 _Entry.Last_release_date 2006-08-07 _Entry.Original_release_date 2006-08-07 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details ; Both 1H chemical shifts for DPC solution, and 1H 13C chemical shifts for D2O solution (natural abundance) ; _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 Zakhar Shenkarev . O. . 6627 2 Kirill Nadezhdin . D. . 6627 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 6627 coupling_constants 2 6627 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 111 6627 '1H chemical shifts' 303 6627 'coupling constants' 100 6627 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 . . 2006-08-07 2005-05-12 original author . 6627 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5114 'structure of KB1 in aqueous solution (ladder)' 6627 BMRB 5609 'NMR structure of [Ala1,15]kalata B1 (knot)' 6627 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6627 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16817894 _Citation.Full_citation . _Citation.Title 'Conformation and mode of membrane interaction in cyclotides' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS J.' _Citation.Journal_name_full . _Citation.Journal_volume 273 _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 2658 _Citation.Page_last 2672 _Citation.Year 2006 _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 Zakhar Shenkarev . O. . 6627 1 2 Kirill Nadezhdin . D. . 6627 1 3 Vladimir Sobol . A. . 6627 1 4 Alexander Sobol . G. . 6627 1 5 Lars Skjeldal . . . 6627 1 6 Alexander Arseniev . S. . 6627 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6627 _Assembly.ID 1 _Assembly.Name 'Kalata B1' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass 2892 _Assembly.Enzyme_commission_number . _Assembly.Details 'cyclotide in DPC (or aqueous) solution' _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID protein 6627 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 'Kalata B1' 1 $KB1 . . yes native no no . . 'peptide is bound to DPC micelle, or free in D2O solution' 6627 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 1 1 SG . 1 . 1 CYS 15 15 SG . . . . . . . . . . 6627 1 2 disulfide single . 1 . 1 CYS 5 5 SG . 1 . 1 CYS 17 17 SG . . . . . . . . . . 6627 1 3 disulfide single . 1 . 1 CYS 10 10 SG . 1 . 1 CYS 22 22 SG . . . . . . . . . . 6627 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 1ZNU . . NMR . . structure 6627 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID antimicrobial 6627 1 antiviral 6627 1 cytotoxic 6627 1 'defence peptide' 6627 1 hemolitic 6627 1 insecticidal 6627 1 stop_ loop_ _Assembly_keyword.Keyword _Assembly_keyword.Entry_ID _Assembly_keyword.Assembly_ID Cyclotide 6627 1 'cystine knot' 6627 1 'DPC micelle' 6627 1 knottin 6627 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_KB1 _Entity.Sf_category entity _Entity.Sf_framecode KB1 _Entity.Entry_ID 6627 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Kalata B1' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details 'Cyclic peptide with cys knot - cyclotide' _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; CGETCVGGTCNTPGCTCSWP VCTRNGLPV ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; The numbering is arbitrary as peptide is cyclic, original numbering starts from S18. ; _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 29 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID antimicrobial 6627 1 antiviral 6627 1 cytotoxic 6627 1 'defence peptide' 6627 1 hemolitic 6627 1 insecticidal 6627 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Kalata B1' . 6627 1 stop_ loop_ _Entity_keyword.Keyword _Entity_keyword.Entry_ID _Entity_keyword.Entity_ID 'antimicrobial peptide' 6627 1 Cyclotide 6627 1 'cysteine knot' 6627 1 'DPC micelle' 6627 1 knottin 6627 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 . CYS . 6627 1 2 . GLY . 6627 1 3 . GLU . 6627 1 4 . THR . 6627 1 5 . CYS . 6627 1 6 . VAL . 6627 1 7 . GLY . 6627 1 8 . GLY . 6627 1 9 . THR . 6627 1 10 . CYS . 6627 1 11 . ASN . 6627 1 12 . THR . 6627 1 13 . PRO . 6627 1 14 . GLY . 6627 1 15 . CYS . 6627 1 16 . THR . 6627 1 17 . CYS . 6627 1 18 . SER . 6627 1 19 . TRP . 6627 1 20 . PRO . 6627 1 21 . VAL . 6627 1 22 . CYS . 6627 1 23 . THR . 6627 1 24 . ARG . 6627 1 25 . ASN . 6627 1 26 . GLY . 6627 1 27 . LEU . 6627 1 28 . PRO . 6627 1 29 . VAL . 6627 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 . CYS 1 1 6627 1 . GLY 2 2 6627 1 . GLU 3 3 6627 1 . THR 4 4 6627 1 . CYS 5 5 6627 1 . VAL 6 6 6627 1 . GLY 7 7 6627 1 . GLY 8 8 6627 1 . THR 9 9 6627 1 . CYS 10 10 6627 1 . ASN 11 11 6627 1 . THR 12 12 6627 1 . PRO 13 13 6627 1 . GLY 14 14 6627 1 . CYS 15 15 6627 1 . THR 16 16 6627 1 . CYS 17 17 6627 1 . SER 18 18 6627 1 . TRP 19 19 6627 1 . PRO 20 20 6627 1 . VAL 21 21 6627 1 . CYS 22 22 6627 1 . THR 23 23 6627 1 . ARG 24 24 6627 1 . ASN 25 25 6627 1 . GLY 26 26 6627 1 . LEU 27 27 6627 1 . PRO 28 28 6627 1 . VAL 29 29 6627 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 6627 _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 $KB1 . 60225 organism . 'Oldenlandia affinis' 'Oldenlandia affinis' . . Eukaryota Viridiplantae Rubiaceae Oldenlandia . . . . . . . . . . . . . . . . . . . . . 6627 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 6627 _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 $KB1 . 'Purified from the natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6627 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6627 _Sample.ID 1 _Sample.Type micelle _Sample.Sub_type . _Sample.Details 'DPC micelles P:D=1.60' _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 'Kalata B1' . . . 1 $KB1 . protein 3.6 . . mM . . . . 6627 1 2 DPC '[U-98% 2D]' . . . . . lipid 216 . . mM . . . . 6627 1 3 D2O . . . . . . solvent 10 . . % . . . . 6627 1 4 H2O . . . . . . solvent 90 . . % . . . . 6627 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6627 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'D2O 100%' _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 'Kalata B1' . . . 1 $KB1 . protein 3.6 . . mM . . . . 6627 2 2 D2O . . . . . . solvent 100 . . % . . . . 6627 2 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 6627 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'for DPC micelles solution' 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' 0 0 M 6627 1 pH 2.8 0.1 pH 6627 1 temperature 313 1 K 6627 1 stop_ save_ save_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_2 _Sample_condition_list.Entry_ID 6627 _Sample_condition_list.ID 2 _Sample_condition_list.Details 'for D2O solution' 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' 0 0 M 6627 2 pH 2.8 0.1 pH 6627 2 temperature 313 1 K 6627 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Varian_600MHz_UNITY _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Varian_600MHz_UNITY _NMR_spectrometer.Entry_ID 6627 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UNITY _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_Bruker_500MHz_DRX _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_500MHz_DRX _NMR_spectrometer.Entry_ID 6627 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 6627 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D NOESY' no . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6627 1 2 '2D TOCSY' no . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6627 1 3 'DQF COSY' no . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6627 1 4 '1H13C HSQC' no . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6627 1 5 HMBC no . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6627 1 6 'NOESY - infit' no . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6627 1 7 'COSY -acme' no . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6627 1 8 'long-range band selective HMQC' no . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6627 1 9 'quantitative J correlation' no . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6627 1 stop_ save_ save_1H13C_HSQC _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 1H13C_HSQC _NMR_spec_expt.Entry_ID 6627 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name 1H13C_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_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 6627 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 H2O protons . . . . ppm 4.65 internal indirect 0.251449530 . . . . . . . . . 6627 1 H 1 H2O protons . . . . ppm 4.65 internal direct 1.0 . . . . . . . . . 6627 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6627 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 'DPC micelles' _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 NOESY' 1 $sample_1 isotropic 6627 1 2 '2D TOCSY' 1 $sample_1 isotropic 6627 1 3 'DQF COSY' 1 $sample_1 isotropic 6627 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 CYS H H 1 7.65 0.02 . 1 . . . . 1 CYS HN . 6627 1 2 . 1 1 1 1 CYS HA H 1 4.51 0.02 . 1 . . . . 1 CYS HA . 6627 1 3 . 1 1 1 1 CYS HB2 H 1 3.36 0.02 . 2 . . . . 1 CYS HB2 . 6627 1 4 . 1 1 1 1 CYS HB3 H 1 3.07 0.02 . 2 . . . . 1 CYS HB3 . 6627 1 5 . 1 1 2 2 GLY H H 1 8.65 0.02 . 1 . . . . 2 GLY HN . 6627 1 6 . 1 1 2 2 GLY HA2 H 1 3.77 0.02 . 2 . . . . 2 GLY HA1 . 6627 1 7 . 1 1 2 2 GLY HA3 H 1 3.91 0.02 . 2 . . . . 2 GLY HA2 . 6627 1 8 . 1 1 3 3 GLU H H 1 7.10 0.02 . 1 . . . . 3 GLU HN . 6627 1 9 . 1 1 3 3 GLU HA H 1 4.90 0.02 . 1 . . . . 3 GLU HA . 6627 1 10 . 1 1 3 3 GLU HB2 H 1 2.14 0.02 . 2 . . . . 3 GLU HB2 . 6627 1 11 . 1 1 3 3 GLU HB3 H 1 1.87 0.02 . 2 . . . . 3 GLU HB3 . 6627 1 12 . 1 1 3 3 GLU HG2 H 1 2.73 0.02 . 2 . . . . 3 GLU HG2 . 6627 1 13 . 1 1 3 3 GLU HG3 H 1 2.59 0.02 . 2 . . . . 3 GLU HG3 . 6627 1 14 . 1 1 4 4 THR H H 1 8.50 0.02 . 1 . . . . 4 THR HN . 6627 1 15 . 1 1 4 4 THR HA H 1 4.54 0.02 . 1 . . . . 4 THR HA . 6627 1 16 . 1 1 4 4 THR HB H 1 4.50 0.02 . 1 . . . . 4 THR HB . 6627 1 17 . 1 1 4 4 THR HG21 H 1 1.15 0.02 . 1 . . . . 4 THR HG2 . 6627 1 18 . 1 1 4 4 THR HG22 H 1 1.15 0.02 . 1 . . . . 4 THR HG2 . 6627 1 19 . 1 1 4 4 THR HG23 H 1 1.15 0.02 . 1 . . . . 4 THR HG2 . 6627 1 20 . 1 1 5 5 CYS H H 1 8.32 0.02 . 1 . . . . 5 CYS HN . 6627 1 21 . 1 1 5 5 CYS HA H 1 5.06 0.02 . 1 . . . . 5 CYS HA . 6627 1 22 . 1 1 5 5 CYS HB2 H 1 2.76 0.02 . 2 . . . . 5 CYS HB2 . 6627 1 23 . 1 1 5 5 CYS HB3 H 1 3.36 0.02 . 2 . . . . 5 CYS HB3 . 6627 1 24 . 1 1 6 6 VAL H H 1 9.33 0.02 . 1 . . . . 6 VAL HN . 6627 1 25 . 1 1 6 6 VAL HA H 1 3.64 0.02 . 1 . . . . 6 VAL HA . 6627 1 26 . 1 1 6 6 VAL HB H 1 2.21 0.02 . 1 . . . . 6 VAL HB . 6627 1 27 . 1 1 6 6 VAL HG11 H 1 1.16 0.02 . 2 . . . . 6 VAL HG1 . 6627 1 28 . 1 1 6 6 VAL HG12 H 1 1.16 0.02 . 2 . . . . 6 VAL HG1 . 6627 1 29 . 1 1 6 6 VAL HG13 H 1 1.16 0.02 . 2 . . . . 6 VAL HG1 . 6627 1 30 . 1 1 6 6 VAL HG21 H 1 1.02 0.02 . 2 . . . . 6 VAL HG2 . 6627 1 31 . 1 1 6 6 VAL HG22 H 1 1.02 0.02 . 2 . . . . 6 VAL HG2 . 6627 1 32 . 1 1 6 6 VAL HG23 H 1 1.02 0.02 . 2 . . . . 6 VAL HG2 . 6627 1 33 . 1 1 7 7 GLY H H 1 9.02 0.02 . 1 . . . . 7 GLY HN . 6627 1 34 . 1 1 7 7 GLY HA2 H 1 4.35 0.02 . 2 . . . . 7 GLY HA1 . 6627 1 35 . 1 1 7 7 GLY HA3 H 1 3.83 0.02 . 2 . . . . 7 GLY HA2 . 6627 1 36 . 1 1 8 8 GLY H H 1 8.09 0.02 . 1 . . . . 8 GLY HN . 6627 1 37 . 1 1 8 8 GLY HA2 H 1 4.13 0.02 . 2 . . . . 8 GLY HA1 . 6627 1 38 . 1 1 8 8 GLY HA3 H 1 4.50 0.02 . 2 . . . . 8 GLY HA2 . 6627 1 39 . 1 1 9 9 THR H H 1 7.94 0.02 . 1 . . . . 9 THR HN . 6627 1 40 . 1 1 9 9 THR HA H 1 4.71 0.02 . 1 . . . . 9 THR HA . 6627 1 41 . 1 1 9 9 THR HB H 1 4.06 0.02 . 1 . . . . 9 THR HB . 6627 1 42 . 1 1 9 9 THR HG21 H 1 1.18 0.02 . 1 . . . . 9 THR HG2 . 6627 1 43 . 1 1 9 9 THR HG22 H 1 1.18 0.02 . 1 . . . . 9 THR HG2 . 6627 1 44 . 1 1 9 9 THR HG23 H 1 1.18 0.02 . 1 . . . . 9 THR HG2 . 6627 1 45 . 1 1 10 10 CYS H H 1 8.71 0.02 . 1 . . . . 10 CYS HN . 6627 1 46 . 1 1 10 10 CYS HA H 1 4.66 0.02 . 1 . . . . 10 CYS HA . 6627 1 47 . 1 1 10 10 CYS HB2 H 1 2.84 0.02 . 2 . . . . 10 CYS HB2 . 6627 1 48 . 1 1 10 10 CYS HB3 H 1 3.03 0.02 . 2 . . . . 10 CYS HB3 . 6627 1 49 . 1 1 11 11 ASN H H 1 9.31 0.02 . 1 . . . . 11 ASN HN . 6627 1 50 . 1 1 11 11 ASN HA H 1 4.79 0.02 . 1 . . . . 11 ASN HA . 6627 1 51 . 1 1 11 11 ASN HB2 H 1 2.87 0.02 . 1 . . . . 11 ASN HB2 . 6627 1 52 . 1 1 11 11 ASN HB3 H 1 2.87 0.02 . 1 . . . . 11 ASN HB3 . 6627 1 53 . 1 1 11 11 ASN HD21 H 1 7.63 0.02 . 2 . . . . 11 ASN HD21 . 6627 1 54 . 1 1 11 11 ASN HD22 H 1 6.95 0.02 . 2 . . . . 11 ASN HD22 . 6627 1 55 . 1 1 12 12 THR H H 1 8.15 0.02 . 1 . . . . 12 THR HN . 6627 1 56 . 1 1 12 12 THR HA H 1 4.58 0.02 . 1 . . . . 12 THR HA . 6627 1 57 . 1 1 12 12 THR HB H 1 4.19 0.02 . 1 . . . . 12 THR HB . 6627 1 58 . 1 1 12 12 THR HG21 H 1 1.37 0.02 . 1 . . . . 12 THR HG2 . 6627 1 59 . 1 1 12 12 THR HG22 H 1 1.37 0.02 . 1 . . . . 12 THR HG2 . 6627 1 60 . 1 1 12 12 THR HG23 H 1 1.37 0.02 . 1 . . . . 12 THR HG2 . 6627 1 61 . 1 1 13 13 PRO HA H 1 4.30 0.02 . 1 . . . . 13 PRO HA . 6627 1 62 . 1 1 13 13 PRO HB2 H 1 1.95 0.02 . 2 . . . . 13 PRO HB2 . 6627 1 63 . 1 1 13 13 PRO HB3 H 1 2.35 0.02 . 2 . . . . 13 PRO HB3 . 6627 1 64 . 1 1 13 13 PRO HG2 H 1 2.17 0.02 . 2 . . . . 13 PRO HG2 . 6627 1 65 . 1 1 13 13 PRO HG3 H 1 2.05 0.02 . 2 . . . . 13 PRO HG3 . 6627 1 66 . 1 1 13 13 PRO HD2 H 1 3.75 0.02 . 2 . . . . 13 PRO HD2 . 6627 1 67 . 1 1 13 13 PRO HD3 H 1 4.14 0.02 . 2 . . . . 13 PRO HD3 . 6627 1 68 . 1 1 14 14 GLY H H 1 8.72 0.02 . 1 . . . . 14 GLY HN . 6627 1 69 . 1 1 14 14 GLY HA2 H 1 3.75 0.02 . 2 . . . . 14 GLY HA1 . 6627 1 70 . 1 1 14 14 GLY HA3 H 1 4.20 0.02 . 2 . . . . 14 GLY HA2 . 6627 1 71 . 1 1 15 15 CYS H H 1 7.69 0.02 . 1 . . . . 15 CYS HN . 6627 1 72 . 1 1 15 15 CYS HA H 1 5.38 0.02 . 1 . . . . 15 CYS HA . 6627 1 73 . 1 1 15 15 CYS HB2 H 1 3.82 0.02 . 2 . . . . 15 CYS HB2 . 6627 1 74 . 1 1 15 15 CYS HB3 H 1 2.70 0.02 . 2 . . . . 15 CYS HB3 . 6627 1 75 . 1 1 16 16 THR H H 1 9.48 0.02 . 1 . . . . 16 THR HN . 6627 1 76 . 1 1 16 16 THR HA H 1 4.58 0.02 . 1 . . . . 16 THR HA . 6627 1 77 . 1 1 16 16 THR HB H 1 4.10 0.02 . 1 . . . . 16 THR HB . 6627 1 78 . 1 1 16 16 THR HG21 H 1 1.17 0.02 . 1 . . . . 16 THR HG2 . 6627 1 79 . 1 1 16 16 THR HG22 H 1 1.17 0.02 . 1 . . . . 16 THR HG2 . 6627 1 80 . 1 1 16 16 THR HG23 H 1 1.17 0.02 . 1 . . . . 16 THR HG2 . 6627 1 81 . 1 1 17 17 CYS H H 1 8.89 0.02 . 1 . . . . 17 CYS HN . 6627 1 82 . 1 1 17 17 CYS HA H 1 4.71 0.02 . 1 . . . . 17 CYS HA . 6627 1 83 . 1 1 17 17 CYS HB2 H 1 2.88 0.02 . 2 . . . . 17 CYS HB2 . 6627 1 84 . 1 1 17 17 CYS HB3 H 1 3.17 0.02 . 2 . . . . 17 CYS HB3 . 6627 1 85 . 1 1 18 18 SER H H 1 8.85 0.02 . 1 . . . . 18 SER HN . 6627 1 86 . 1 1 18 18 SER HA H 1 4.80 0.02 . 1 . . . . 18 SER HA . 6627 1 87 . 1 1 18 18 SER HB2 H 1 3.94 0.02 . 2 . . . . 18 SER HB2 . 6627 1 88 . 1 1 18 18 SER HB3 H 1 3.88 0.02 . 2 . . . . 18 SER HB3 . 6627 1 89 . 1 1 19 19 TRP H H 1 7.72 0.02 . 1 . . . . 19 TRP HN . 6627 1 90 . 1 1 19 19 TRP HA H 1 4.04 0.02 . 1 . . . . 19 TRP HA . 6627 1 91 . 1 1 19 19 TRP HB2 H 1 3.29 0.02 . 1 . . . . 19 TRP HB2 . 6627 1 92 . 1 1 19 19 TRP HB3 H 1 3.29 0.02 . 1 . . . . 19 TRP HB3 . 6627 1 93 . 1 1 19 19 TRP HD1 H 1 7.45 0.02 . 1 . . . . 19 TRP HD1 . 6627 1 94 . 1 1 19 19 TRP HE1 H 1 11.02 0.02 . 1 . . . . 19 TRP HE1 . 6627 1 95 . 1 1 19 19 TRP HE3 H 1 7.49 0.02 . 1 . . . . 19 TRP HE3 . 6627 1 96 . 1 1 19 19 TRP HZ2 H 1 7.48 0.02 . 1 . . . . 19 TRP HZ2 . 6627 1 97 . 1 1 19 19 TRP HZ3 H 1 6.99 0.02 . 1 . . . . 19 TRP HZ3 . 6627 1 98 . 1 1 19 19 TRP HH2 H 1 7.10 0.02 . 1 . . . . 19 TRP HH2 . 6627 1 99 . 1 1 20 20 PRO HA H 1 3.47 0.02 . 1 . . . . 20 PRO HA . 6627 1 100 . 1 1 20 20 PRO HB2 H 1 1.73 0.02 . 2 . . . . 20 PRO HB2 . 6627 1 101 . 1 1 20 20 PRO HB3 H 1 -0.38 0.02 . 2 . . . . 20 PRO HB3 . 6627 1 102 . 1 1 20 20 PRO HG2 H 1 1.21 0.02 . 1 . . . . 20 PRO HG2 . 6627 1 103 . 1 1 20 20 PRO HG3 H 1 1.21 0.02 . 1 . . . . 20 PRO HG3 . 6627 1 104 . 1 1 20 20 PRO HD2 H 1 3.15 0.02 . 2 . . . . 20 PRO HD2 . 6627 1 105 . 1 1 20 20 PRO HD3 H 1 3.40 0.02 . 2 . . . . 20 PRO HD3 . 6627 1 106 . 1 1 21 21 VAL H H 1 8.65 0.02 . 1 . . . . 21 VAL HN . 6627 1 107 . 1 1 21 21 VAL HA H 1 4.35 0.02 . 1 . . . . 21 VAL HA . 6627 1 108 . 1 1 21 21 VAL HB H 1 1.92 0.02 . 1 . . . . 21 VAL HB . 6627 1 109 . 1 1 21 21 VAL HG11 H 1 0.86 0.02 . 2 . . . . 21 VAL HG1 . 6627 1 110 . 1 1 21 21 VAL HG12 H 1 0.86 0.02 . 2 . . . . 21 VAL HG1 . 6627 1 111 . 1 1 21 21 VAL HG13 H 1 0.86 0.02 . 2 . . . . 21 VAL HG1 . 6627 1 112 . 1 1 21 21 VAL HG21 H 1 0.86 0.02 . 2 . . . . 21 VAL HG2 . 6627 1 113 . 1 1 21 21 VAL HG22 H 1 0.86 0.02 . 2 . . . . 21 VAL HG2 . 6627 1 114 . 1 1 21 21 VAL HG23 H 1 0.86 0.02 . 2 . . . . 21 VAL HG2 . 6627 1 115 . 1 1 22 22 CYS H H 1 7.57 0.02 . 1 . . . . 22 CYS HN . 6627 1 116 . 1 1 22 22 CYS HA H 1 5.17 0.02 . 1 . . . . 22 CYS HA . 6627 1 117 . 1 1 22 22 CYS HB2 H 1 3.21 0.02 . 2 . . . . 22 CYS HB2 . 6627 1 118 . 1 1 22 22 CYS HB3 H 1 2.85 0.02 . 2 . . . . 22 CYS HB3 . 6627 1 119 . 1 1 23 23 THR H H 1 10.02 0.02 . 1 . . . . 23 THR HN . 6627 1 120 . 1 1 23 23 THR HA H 1 5.10 0.02 . 1 . . . . 23 THR HA . 6627 1 121 . 1 1 23 23 THR HB H 1 3.78 0.02 . 1 . . . . 23 THR HB . 6627 1 122 . 1 1 23 23 THR HG21 H 1 0.93 0.02 . 1 . . . . 23 THR HG2 . 6627 1 123 . 1 1 23 23 THR HG22 H 1 0.93 0.02 . 1 . . . . 23 THR HG2 . 6627 1 124 . 1 1 23 23 THR HG23 H 1 0.93 0.02 . 1 . . . . 23 THR HG2 . 6627 1 125 . 1 1 24 24 ARG H H 1 8.68 0.02 . 1 . . . . 24 ARG HN . 6627 1 126 . 1 1 24 24 ARG HA H 1 4.80 0.02 . 1 . . . . 24 ARG HA . 6627 1 127 . 1 1 24 24 ARG HB2 H 1 1.73 0.02 . 1 . . . . 24 ARG HB2 . 6627 1 128 . 1 1 24 24 ARG HB3 H 1 1.73 0.02 . 1 . . . . 24 ARG HB3 . 6627 1 129 . 1 1 24 24 ARG HG2 H 1 1.50 0.02 . 2 . . . . 24 ARG HG2 . 6627 1 130 . 1 1 24 24 ARG HG3 H 1 1.73 0.02 . 2 . . . . 24 ARG HG3 . 6627 1 131 . 1 1 24 24 ARG HD2 H 1 3.20 0.02 . 1 . . . . 24 ARG HD2 . 6627 1 132 . 1 1 24 24 ARG HD3 H 1 3.20 0.02 . 1 . . . . 24 ARG HD3 . 6627 1 133 . 1 1 24 24 ARG HE H 1 6.98 0.02 . 1 . . . . 24 ARG HE . 6627 1 134 . 1 1 25 25 ASN H H 1 9.48 0.02 . 1 . . . . 25 ASN HN . 6627 1 135 . 1 1 25 25 ASN HA H 1 4.43 0.02 . 1 . . . . 25 ASN HA . 6627 1 136 . 1 1 25 25 ASN HB2 H 1 2.88 0.02 . 2 . . . . 25 ASN HB2 . 6627 1 137 . 1 1 25 25 ASN HB3 H 1 3.15 0.02 . 2 . . . . 25 ASN HB3 . 6627 1 138 . 1 1 25 25 ASN HD21 H 1 7.58 0.02 . 2 . . . . 25 ASN HD21 . 6627 1 139 . 1 1 25 25 ASN HD22 H 1 6.91 0.02 . 2 . . . . 25 ASN HD22 . 6627 1 140 . 1 1 26 26 GLY H H 1 8.69 0.02 . 1 . . . . 26 GLY HN . 6627 1 141 . 1 1 26 26 GLY HA2 H 1 4.28 0.02 . 2 . . . . 26 GLY HA1 . 6627 1 142 . 1 1 26 26 GLY HA3 H 1 3.62 0.02 . 2 . . . . 26 GLY HA2 . 6627 1 143 . 1 1 27 27 LEU H H 1 7.69 0.02 . 1 . . . . 27 LEU HN . 6627 1 144 . 1 1 27 27 LEU HA H 1 5.10 0.02 . 1 . . . . 27 LEU HA . 6627 1 145 . 1 1 27 27 LEU HB2 H 1 2.03 0.02 . 2 . . . . 27 LEU HB2 . 6627 1 146 . 1 1 27 27 LEU HB3 H 1 1.41 0.02 . 2 . . . . 27 LEU HB3 . 6627 1 147 . 1 1 27 27 LEU HG H 1 1.79 0.02 . 1 . . . . 27 LEU HG . 6627 1 148 . 1 1 27 27 LEU HD11 H 1 1.05 0.02 . 2 . . . . 27 LEU HD1 . 6627 1 149 . 1 1 27 27 LEU HD12 H 1 1.05 0.02 . 2 . . . . 27 LEU HD1 . 6627 1 150 . 1 1 27 27 LEU HD13 H 1 1.05 0.02 . 2 . . . . 27 LEU HD1 . 6627 1 151 . 1 1 27 27 LEU HD21 H 1 0.97 0.02 . 2 . . . . 27 LEU HD2 . 6627 1 152 . 1 1 27 27 LEU HD22 H 1 0.97 0.02 . 2 . . . . 27 LEU HD2 . 6627 1 153 . 1 1 27 27 LEU HD23 H 1 0.97 0.02 . 2 . . . . 27 LEU HD2 . 6627 1 154 . 1 1 28 28 PRO HA H 1 5.16 0.02 . 1 . . . . 28 PRO HA . 6627 1 155 . 1 1 28 28 PRO HB2 H 1 2.55 0.02 . 2 . . . . 28 PRO HB2 . 6627 1 156 . 1 1 28 28 PRO HB3 H 1 1.66 0.02 . 2 . . . . 28 PRO HB3 . 6627 1 157 . 1 1 28 28 PRO HG2 H 1 2.11 0.02 . 1 . . . . 28 PRO HG2 . 6627 1 158 . 1 1 28 28 PRO HG3 H 1 2.11 0.02 . 1 . . . . 28 PRO HG3 . 6627 1 159 . 1 1 28 28 PRO HD2 H 1 3.70 0.02 . 2 . . . . 28 PRO HD2 . 6627 1 160 . 1 1 28 28 PRO HD3 H 1 3.83 0.02 . 2 . . . . 28 PRO HD3 . 6627 1 161 . 1 1 29 29 VAL H H 1 8.04 0.02 . 1 . . . . 29 VAL HN . 6627 1 162 . 1 1 29 29 VAL HA H 1 4.65 0.02 . 1 . . . . 29 VAL HA . 6627 1 163 . 1 1 29 29 VAL HB H 1 2.63 0.02 . 1 . . . . 29 VAL HB . 6627 1 164 . 1 1 29 29 VAL HG11 H 1 0.88 0.02 . 2 . . . . 29 VAL HG1 . 6627 1 165 . 1 1 29 29 VAL HG12 H 1 0.88 0.02 . 2 . . . . 29 VAL HG1 . 6627 1 166 . 1 1 29 29 VAL HG13 H 1 0.88 0.02 . 2 . . . . 29 VAL HG1 . 6627 1 167 . 1 1 29 29 VAL HG21 H 1 0.93 0.02 . 2 . . . . 29 VAL HG2 . 6627 1 168 . 1 1 29 29 VAL HG22 H 1 0.93 0.02 . 2 . . . . 29 VAL HG2 . 6627 1 169 . 1 1 29 29 VAL HG23 H 1 0.93 0.02 . 2 . . . . 29 VAL HG2 . 6627 1 stop_ save_ save_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 6627 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 'D2O solution' _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 '1H13C HSQC' 2 $sample_2 isotropic 6627 2 2 HMBC 2 $sample_2 isotropic 6627 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 CYS HA H 1 4.49 0.02 . 1 . . . . 1 CYS HA . 6627 2 2 . 1 1 1 1 CYS HB2 H 1 3.36 0.02 . 2 . . . . 1 CYS HB2 . 6627 2 3 . 1 1 1 1 CYS HB3 H 1 3.02 0.02 . 2 . . . . 1 CYS HB3 . 6627 2 4 . 1 1 1 1 CYS C C 13 174.2 0.5 . 1 . . . . 1 CYS C . 6627 2 5 . 1 1 1 1 CYS CA C 13 59.2 0.5 . 1 . . . . 1 CYS CA . 6627 2 6 . 1 1 1 1 CYS CB C 13 48.9 0.5 . 1 . . . . 1 CYS CB . 6627 2 7 . 1 1 2 2 GLY HA2 H 1 3.76 0.02 . 2 . . . . 2 GLY HA1 . 6627 2 8 . 1 1 2 2 GLY HA3 H 1 3.88 0.02 . 2 . . . . 2 GLY HA2 . 6627 2 9 . 1 1 2 2 GLY C C 13 173.5 0.5 . 1 . . . . 2 GLY C . 6627 2 10 . 1 1 2 2 GLY CA C 13 46.4 0.5 . 1 . . . . 2 GLY CA . 6627 2 11 . 1 1 3 3 GLU HA H 1 4.81 0.02 . 1 . . . . 3 GLU HA . 6627 2 12 . 1 1 3 3 GLU HB2 H 1 2.10 0.02 . 2 . . . . 3 GLU HB2 . 6627 2 13 . 1 1 3 3 GLU HB3 H 1 1.91 0.02 . 2 . . . . 3 GLU HB3 . 6627 2 14 . 1 1 3 3 GLU HG2 H 1 2.55 0.02 . 1 . . . . 3 GLU HG2 . 6627 2 15 . 1 1 3 3 GLU HG3 H 1 2.55 0.02 . 1 . . . . 3 GLU HG3 . 6627 2 16 . 1 1 3 3 GLU C C 13 174.6 0.5 . 1 . . . . 3 GLU C . 6627 2 17 . 1 1 3 3 GLU CA C 13 54.4 0.5 . 1 . . . . 3 GLU CA . 6627 2 18 . 1 1 3 3 GLU CB C 13 32.5 0.5 . 1 . . . . 3 GLU CB . 6627 2 19 . 1 1 3 3 GLU CG C 13 33.5 0.5 . 1 . . . . 3 GLU CG . 6627 2 20 . 1 1 3 3 GLU CD C 13 180.9 0.5 . 1 . . . . 3 GLU CD . 6627 2 21 . 1 1 4 4 THR HA H 1 4.59 0.02 . 1 . . . . 4 THR HA . 6627 2 22 . 1 1 4 4 THR HB H 1 4.46 0.02 . 1 . . . . 4 THR HB . 6627 2 23 . 1 1 4 4 THR HG21 H 1 1.16 0.02 . 1 . . . . 4 THR HG2 . 6627 2 24 . 1 1 4 4 THR HG22 H 1 1.16 0.02 . 1 . . . . 4 THR HG2 . 6627 2 25 . 1 1 4 4 THR HG23 H 1 1.16 0.02 . 1 . . . . 4 THR HG2 . 6627 2 26 . 1 1 4 4 THR C C 13 173.4 0.5 . 1 . . . . 4 THR C . 6627 2 27 . 1 1 4 4 THR CA C 13 60.2 0.5 . 1 . . . . 4 THR CA . 6627 2 28 . 1 1 4 4 THR CB C 13 70.6 0.5 . 1 . . . . 4 THR CB . 6627 2 29 . 1 1 4 4 THR CG2 C 13 21.6 0.5 . 1 . . . . 4 THR CG2 . 6627 2 30 . 1 1 5 5 CYS HA H 1 4.94 0.02 . 1 . . . . 5 CYS HA . 6627 2 31 . 1 1 5 5 CYS HB2 H 1 2.97 0.02 . 2 . . . . 5 CYS HB2 . 6627 2 32 . 1 1 5 5 CYS HB3 H 1 3.21 0.02 . 2 . . . . 5 CYS HB3 . 6627 2 33 . 1 1 5 5 CYS C C 13 175.2 0.5 . 1 . . . . 5 CYS C . 6627 2 34 . 1 1 5 5 CYS CA C 13 54.8 0.5 . 1 . . . . 5 CYS CA . 6627 2 35 . 1 1 5 5 CYS CB C 13 47.2 0.5 . 1 . . . . 5 CYS CB . 6627 2 36 . 1 1 6 6 VAL HA H 1 3.91 0.02 . 1 . . . . 6 VAL HA . 6627 2 37 . 1 1 6 6 VAL HB H 1 2.05 0.02 . 1 . . . . 6 VAL HB . 6627 2 38 . 1 1 6 6 VAL HG11 H 1 1.03 0.02 . 2 . . . . 6 VAL HG1 . 6627 2 39 . 1 1 6 6 VAL HG12 H 1 1.03 0.02 . 2 . . . . 6 VAL HG1 . 6627 2 40 . 1 1 6 6 VAL HG13 H 1 1.03 0.02 . 2 . . . . 6 VAL HG1 . 6627 2 41 . 1 1 6 6 VAL HG21 H 1 0.97 0.02 . 2 . . . . 6 VAL HG2 . 6627 2 42 . 1 1 6 6 VAL HG22 H 1 0.97 0.02 . 2 . . . . 6 VAL HG2 . 6627 2 43 . 1 1 6 6 VAL HG23 H 1 0.97 0.02 . 2 . . . . 6 VAL HG2 . 6627 2 44 . 1 1 6 6 VAL C C 13 177.9 0.5 . 1 . . . . 6 VAL C . 6627 2 45 . 1 1 6 6 VAL CA C 13 64.9 0.5 . 1 . . . . 6 VAL CA . 6627 2 46 . 1 1 6 6 VAL CB C 13 32.0 0.5 . 1 . . . . 6 VAL CB . 6627 2 47 . 1 1 6 6 VAL CG1 C 13 21.1 0.5 . 1 . . . . 6 VAL CG1 . 6627 2 48 . 1 1 6 6 VAL CG2 C 13 21.7 0.5 . 1 . . . . 6 VAL CG2 . 6627 2 49 . 1 1 7 7 GLY HA2 H 1 4.25 0.02 . 2 . . . . 7 GLY HA1 . 6627 2 50 . 1 1 7 7 GLY HA3 H 1 3.87 0.02 . 2 . . . . 7 GLY HA2 . 6627 2 51 . 1 1 7 7 GLY C C 13 175.3 0.5 . 1 . . . . 7 GLY C . 6627 2 52 . 1 1 7 7 GLY CA C 13 45.8 0.5 . 1 . . . . 7 GLY CA . 6627 2 53 . 1 1 8 8 GLY HA2 H 1 4.05 0.02 . 2 . . . . 8 GLY HA1 . 6627 2 54 . 1 1 8 8 GLY HA3 H 1 4.40 0.02 . 2 . . . . 8 GLY HA2 . 6627 2 55 . 1 1 8 8 GLY C C 13 173.5 0.5 . 1 . . . . 8 GLY C . 6627 2 56 . 1 1 8 8 GLY CA C 13 45.5 0.5 . 1 . . . . 8 GLY CA . 6627 2 57 . 1 1 9 9 THR HA H 1 4.72 0.02 . 1 . . . . 9 THR HA . 6627 2 58 . 1 1 9 9 THR HB H 1 4.13 0.02 . 1 . . . . 9 THR HB . 6627 2 59 . 1 1 9 9 THR HG21 H 1 1.17 0.02 . 1 . . . . 9 THR HG2 . 6627 2 60 . 1 1 9 9 THR HG22 H 1 1.17 0.02 . 1 . . . . 9 THR HG2 . 6627 2 61 . 1 1 9 9 THR HG23 H 1 1.17 0.02 . 1 . . . . 9 THR HG2 . 6627 2 62 . 1 1 9 9 THR C C 13 173.7 0.5 . 1 . . . . 9 THR C . 6627 2 63 . 1 1 9 9 THR CA C 13 60.7 0.5 . 1 . . . . 9 THR CA . 6627 2 64 . 1 1 9 9 THR CB C 13 71.4 0.5 . 1 . . . . 9 THR CB . 6627 2 65 . 1 1 9 9 THR CG2 C 13 21.2 0.5 . 1 . . . . 9 THR CG2 . 6627 2 66 . 1 1 10 10 CYS HA H 1 4.74 0.02 . 1 . . . . 10 CYS HA . 6627 2 67 . 1 1 10 10 CYS HB2 H 1 2.83 0.02 . 2 . . . . 10 CYS HB2 . 6627 2 68 . 1 1 10 10 CYS HB3 H 1 3.06 0.02 . 2 . . . . 10 CYS HB3 . 6627 2 69 . 1 1 10 10 CYS CA C 13 55.3 0.5 . 1 . . . . 10 CYS CA . 6627 2 70 . 1 1 10 10 CYS CB C 13 45.2 0.5 . 1 . . . . 10 CYS CB . 6627 2 71 . 1 1 11 11 ASN HA H 1 4.72 0.02 . 1 . . . . 11 ASN HA . 6627 2 72 . 1 1 11 11 ASN HB2 H 1 2.82 0.02 . 1 . . . . 11 ASN HB2 . 6627 2 73 . 1 1 11 11 ASN HB3 H 1 2.82 0.02 . 1 . . . . 11 ASN HB3 . 6627 2 74 . 1 1 11 11 ASN C C 13 175.8 0.5 . 1 . . . . 11 ASN C . 6627 2 75 . 1 1 11 11 ASN CA C 13 54.2 0.5 . 1 . . . . 11 ASN CA . 6627 2 76 . 1 1 11 11 ASN CB C 13 39.5 0.5 . 1 . . . . 11 ASN CB . 6627 2 77 . 1 1 11 11 ASN CG C 13 176.8 0.5 . 1 . . . . 11 ASN CG . 6627 2 78 . 1 1 12 12 THR HA H 1 4.53 0.02 . 1 . . . . 12 THR HA . 6627 2 79 . 1 1 12 12 THR HB H 1 4.21 0.02 . 1 . . . . 12 THR HB . 6627 2 80 . 1 1 12 12 THR HG21 H 1 1.34 0.02 . 1 . . . . 12 THR HG2 . 6627 2 81 . 1 1 12 12 THR HG22 H 1 1.34 0.02 . 1 . . . . 12 THR HG2 . 6627 2 82 . 1 1 12 12 THR HG23 H 1 1.34 0.02 . 1 . . . . 12 THR HG2 . 6627 2 83 . 1 1 12 12 THR C C 13 172.5 0.5 . 1 . . . . 12 THR C . 6627 2 84 . 1 1 12 12 THR CA C 13 61.1 0.5 . 1 . . . . 12 THR CA . 6627 2 85 . 1 1 12 12 THR CB C 13 69.8 0.5 . 1 . . . . 12 THR CB . 6627 2 86 . 1 1 12 12 THR CG2 C 13 21.9 0.5 . 1 . . . . 12 THR CG2 . 6627 2 87 . 1 1 13 13 PRO HA H 1 4.29 0.02 . 1 . . . . 13 PRO HA . 6627 2 88 . 1 1 13 13 PRO HB2 H 1 2.33 0.02 . 2 . . . . 13 PRO HB2 . 6627 2 89 . 1 1 13 13 PRO HB3 H 1 1.93 0.02 . 2 . . . . 13 PRO HB3 . 6627 2 90 . 1 1 13 13 PRO HG2 H 1 2.16 0.02 . 2 . . . . 13 PRO HG2 . 6627 2 91 . 1 1 13 13 PRO HG3 H 1 2.03 0.02 . 2 . . . . 13 PRO HG3 . 6627 2 92 . 1 1 13 13 PRO HD2 H 1 4.15 0.02 . 2 . . . . 13 PRO HD2 . 6627 2 93 . 1 1 13 13 PRO HD3 H 1 3.73 0.02 . 2 . . . . 13 PRO HD3 . 6627 2 94 . 1 1 13 13 PRO C C 13 177.0 0.5 . 1 . . . . 13 PRO C . 6627 2 95 . 1 1 13 13 PRO CA C 13 64.2 0.5 . 1 . . . . 13 PRO CA . 6627 2 96 . 1 1 13 13 PRO CB C 13 31.9 0.5 . 1 . . . . 13 PRO CB . 6627 2 97 . 1 1 13 13 PRO CG C 13 27.6 0.5 . 1 . . . . 13 PRO CG . 6627 2 98 . 1 1 13 13 PRO CD C 13 51.6 0.5 . 1 . . . . 13 PRO CD . 6627 2 99 . 1 1 14 14 GLY HA2 H 1 3.71 0.02 . 2 . . . . 14 GLY HA1 . 6627 2 100 . 1 1 14 14 GLY HA3 H 1 4.20 0.02 . 2 . . . . 14 GLY HA2 . 6627 2 101 . 1 1 14 14 GLY C C 13 174.2 0.5 . 1 . . . . 14 GLY C . 6627 2 102 . 1 1 14 14 GLY CA C 13 45.2 0.5 . 1 . . . . 14 GLY CA . 6627 2 103 . 1 1 15 15 CYS HA H 1 5.33 0.02 . 1 . . . . 15 CYS HA . 6627 2 104 . 1 1 15 15 CYS HB2 H 1 3.82 0.02 . 2 . . . . 15 CYS HB2 . 6627 2 105 . 1 1 15 15 CYS HB3 H 1 2.66 0.02 . 2 . . . . 15 CYS HB3 . 6627 2 106 . 1 1 15 15 CYS C C 13 173.5 0.5 . 1 . . . . 15 CYS C . 6627 2 107 . 1 1 15 15 CYS CA C 13 57.9 0.5 . 1 . . . . 15 CYS CA . 6627 2 108 . 1 1 15 15 CYS CB C 13 49.8 0.5 . 1 . . . . 15 CYS CB . 6627 2 109 . 1 1 16 16 THR HA H 1 4.55 0.02 . 1 . . . . 16 THR HA . 6627 2 110 . 1 1 16 16 THR HB H 1 4.05 0.02 . 1 . . . . 16 THR HB . 6627 2 111 . 1 1 16 16 THR HG21 H 1 1.14 0.02 . 1 . . . . 16 THR HG2 . 6627 2 112 . 1 1 16 16 THR HG22 H 1 1.14 0.02 . 1 . . . . 16 THR HG2 . 6627 2 113 . 1 1 16 16 THR HG23 H 1 1.14 0.02 . 1 . . . . 16 THR HG2 . 6627 2 114 . 1 1 16 16 THR C C 13 174.0 0.5 . 1 . . . . 16 THR C . 6627 2 115 . 1 1 16 16 THR CA C 13 60.3 0.5 . 1 . . . . 16 THR CA . 6627 2 116 . 1 1 16 16 THR CB C 13 71.3 0.5 . 1 . . . . 16 THR CB . 6627 2 117 . 1 1 16 16 THR CG2 C 13 21.1 0.5 . 1 . . . . 16 THR CG2 . 6627 2 118 . 1 1 17 17 CYS HA H 1 4.61 0.02 . 1 . . . . 17 CYS HA . 6627 2 119 . 1 1 17 17 CYS HB2 H 1 2.85 0.02 . 2 . . . . 17 CYS HB2 . 6627 2 120 . 1 1 17 17 CYS HB3 H 1 3.12 0.02 . 2 . . . . 17 CYS HB3 . 6627 2 121 . 1 1 17 17 CYS C C 13 174.5 0.5 . 1 . . . . 17 CYS C . 6627 2 122 . 1 1 17 17 CYS CA C 13 56.4 0.5 . 1 . . . . 17 CYS CA . 6627 2 123 . 1 1 17 17 CYS CB C 13 40.1 0.5 . 1 . . . . 17 CYS CB . 6627 2 124 . 1 1 18 18 SER HA H 1 4.78 0.02 . 1 . . . . 18 SER HA . 6627 2 125 . 1 1 18 18 SER HB2 H 1 3.86 0.02 . 1 . . . . 18 SER HB2 . 6627 2 126 . 1 1 18 18 SER HB3 H 1 3.86 0.02 . 1 . . . . 18 SER HB3 . 6627 2 127 . 1 1 18 18 SER C C 13 174.1 0.5 . 1 . . . . 18 SER C . 6627 2 128 . 1 1 18 18 SER CA C 13 56.5 0.5 . 1 . . . . 18 SER CA . 6627 2 129 . 1 1 18 18 SER CB C 13 61.3 0.5 . 1 . . . . 18 SER CB . 6627 2 130 . 1 1 19 19 TRP HA H 1 4.10 0.02 . 1 . . . . 19 TRP HA . 6627 2 131 . 1 1 19 19 TRP HB2 H 1 3.28 0.02 . 1 . . . . 19 TRP HB2 . 6627 2 132 . 1 1 19 19 TRP HB3 H 1 3.28 0.02 . 1 . . . . 19 TRP HB3 . 6627 2 133 . 1 1 19 19 TRP HD1 H 1 7.31 0.02 . 1 . . . . 19 TRP HD1 . 6627 2 134 . 1 1 19 19 TRP HE3 H 1 7.46 0.02 . 1 . . . . 19 TRP HE3 . 6627 2 135 . 1 1 19 19 TRP HZ2 H 1 7.54 0.02 . 1 . . . . 19 TRP HZ2 . 6627 2 136 . 1 1 19 19 TRP HZ3 H 1 7.14 0.02 . 1 . . . . 19 TRP HZ3 . 6627 2 137 . 1 1 19 19 TRP HH2 H 1 7.26 0.02 . 1 . . . . 19 TRP HH2 . 6627 2 138 . 1 1 19 19 TRP C C 13 175.3 0.5 . 1 . . . . 19 TRP C . 6627 2 139 . 1 1 19 19 TRP CA C 13 59.1 0.5 . 1 . . . . 19 TRP CA . 6627 2 140 . 1 1 19 19 TRP CB C 13 29.9 0.5 . 1 . . . . 19 TRP CB . 6627 2 141 . 1 1 19 19 TRP CG C 13 110.5 0.5 . 1 . . . . 19 TRP CG . 6627 2 142 . 1 1 19 19 TRP CD1 C 13 128.0 0.5 . 1 . . . . 19 TRP CD1 . 6627 2 143 . 1 1 19 19 TRP CD2 C 13 129.1 0.5 . 1 . . . . 19 TRP CD2 . 6627 2 144 . 1 1 19 19 TRP CE2 C 13 139.0 0.5 . 1 . . . . 19 TRP CE2 . 6627 2 145 . 1 1 19 19 TRP CE3 C 13 121.4 0.5 . 1 . . . . 19 TRP CE3 . 6627 2 146 . 1 1 19 19 TRP CZ2 C 13 114.3 0.5 . 1 . . . . 19 TRP CZ2 . 6627 2 147 . 1 1 19 19 TRP CZ3 C 13 122.1 0.5 . 1 . . . . 19 TRP CZ3 . 6627 2 148 . 1 1 19 19 TRP CH2 C 13 124.7 0.5 . 1 . . . . 19 TRP CH2 . 6627 2 149 . 1 1 20 20 PRO HA H 1 3.46 0.02 . 1 . . . . 20 PRO HA . 6627 2 150 . 1 1 20 20 PRO HB2 H 1 1.71 0.02 . 2 . . . . 20 PRO HB2 . 6627 2 151 . 1 1 20 20 PRO HB3 H 1 -0.095 0.02 . 2 . . . . 20 PRO HB3 . 6627 2 152 . 1 1 20 20 PRO HD2 H 1 3.26 0.02 . 1 . . . . 20 PRO HD2 . 6627 2 153 . 1 1 20 20 PRO HD3 H 1 3.26 0.02 . 1 . . . . 20 PRO HD3 . 6627 2 154 . 1 1 20 20 PRO CA C 13 65.0 0.5 . 1 . . . . 20 PRO CA . 6627 2 155 . 1 1 20 20 PRO CB C 13 32.3 0.5 . 1 . . . . 20 PRO CB . 6627 2 156 . 1 1 20 20 PRO CD C 13 48.9 0.5 . 1 . . . . 20 PRO CD . 6627 2 157 . 1 1 21 21 VAL HA H 1 4.26 0.02 . 1 . . . . 21 VAL HA . 6627 2 158 . 1 1 21 21 VAL HB H 1 1.95 0.02 . 1 . . . . 21 VAL HB . 6627 2 159 . 1 1 21 21 VAL HG11 H 1 0.87 0.02 . 2 . . . . 21 VAL HG1 . 6627 2 160 . 1 1 21 21 VAL HG12 H 1 0.87 0.02 . 2 . . . . 21 VAL HG1 . 6627 2 161 . 1 1 21 21 VAL HG13 H 1 0.87 0.02 . 2 . . . . 21 VAL HG1 . 6627 2 162 . 1 1 21 21 VAL HG21 H 1 0.85 0.02 . 2 . . . . 21 VAL HG2 . 6627 2 163 . 1 1 21 21 VAL HG22 H 1 0.85 0.02 . 2 . . . . 21 VAL HG2 . 6627 2 164 . 1 1 21 21 VAL HG23 H 1 0.85 0.02 . 2 . . . . 21 VAL HG2 . 6627 2 165 . 1 1 21 21 VAL CA C 13 61.8 0.5 . 1 . . . . 21 VAL CA . 6627 2 166 . 1 1 21 21 VAL CB C 13 35.2 0.5 . 1 . . . . 21 VAL CB . 6627 2 167 . 1 1 21 21 VAL CG1 C 13 21.4 0.5 . 1 . . . . 21 VAL CG1 . 6627 2 168 . 1 1 21 21 VAL CG2 C 13 20.9 0.5 . 1 . . . . 21 VAL CG2 . 6627 2 169 . 1 1 22 22 CYS HA H 1 5.14 0.02 . 1 . . . . 22 CYS HA . 6627 2 170 . 1 1 22 22 CYS HB2 H 1 3.24 0.02 . 2 . . . . 22 CYS HB2 . 6627 2 171 . 1 1 22 22 CYS HB3 H 1 2.78 0.02 . 2 . . . . 22 CYS HB3 . 6627 2 172 . 1 1 22 22 CYS CA C 13 56.8 0.5 . 1 . . . . 22 CYS CA . 6627 2 173 . 1 1 22 22 CYS CB C 13 43.8 0.5 . 1 . . . . 22 CYS CB . 6627 2 174 . 1 1 23 23 THR HA H 1 5.07 0.02 . 1 . . . . 23 THR HA . 6627 2 175 . 1 1 23 23 THR HB H 1 3.73 0.02 . 1 . . . . 23 THR HB . 6627 2 176 . 1 1 23 23 THR HG21 H 1 0.90 0.02 . 1 . . . . 23 THR HG2 . 6627 2 177 . 1 1 23 23 THR HG22 H 1 0.90 0.02 . 1 . . . . 23 THR HG2 . 6627 2 178 . 1 1 23 23 THR HG23 H 1 0.90 0.02 . 1 . . . . 23 THR HG2 . 6627 2 179 . 1 1 23 23 THR C C 13 174.5 0.5 . 1 . . . . 23 THR C . 6627 2 180 . 1 1 23 23 THR CA C 13 51.7 0.5 . 1 . . . . 23 THR CA . 6627 2 181 . 1 1 23 23 THR CB C 13 72.5 0.5 . 1 . . . . 23 THR CB . 6627 2 182 . 1 1 23 23 THR CG2 C 13 21.2 0.5 . 1 . . . . 23 THR CG2 . 6627 2 183 . 1 1 24 24 ARG HA H 1 4.78 0.02 . 1 . . . . 24 ARG HA . 6627 2 184 . 1 1 24 24 ARG HB2 H 1 1.71 0.02 . 1 . . . . 24 ARG HB2 . 6627 2 185 . 1 1 24 24 ARG HB3 H 1 1.71 0.02 . 1 . . . . 24 ARG HB3 . 6627 2 186 . 1 1 24 24 ARG HG2 H 1 1.40 0.02 . 2 . . . . 24 ARG HG2 . 6627 2 187 . 1 1 24 24 ARG HD2 H 1 3.18 0.02 . 1 . . . . 24 ARG HD2 . 6627 2 188 . 1 1 24 24 ARG HD3 H 1 3.18 0.02 . 1 . . . . 24 ARG HD3 . 6627 2 189 . 1 1 24 24 ARG C C 13 176.7 0.5 . 1 . . . . 24 ARG C . 6627 2 190 . 1 1 24 24 ARG CA C 13 55.6 0.5 . 1 . . . . 24 ARG CA . 6627 2 191 . 1 1 24 24 ARG CB C 13 32.9 0.5 . 1 . . . . 24 ARG CB . 6627 2 192 . 1 1 24 24 ARG CG C 13 24.1 0.5 . 1 . . . . 24 ARG CG . 6627 2 193 . 1 1 24 24 ARG CD C 13 43.7 0.5 . 1 . . . . 24 ARG CD . 6627 2 194 . 1 1 25 25 ASN HA H 1 4.41 0.02 . 1 . . . . 25 ASN HA . 6627 2 195 . 1 1 25 25 ASN HB2 H 1 3.11 0.02 . 2 . . . . 25 ASN HB2 . 6627 2 196 . 1 1 25 25 ASN HB3 H 1 2.86 0.02 . 2 . . . . 25 ASN HB3 . 6627 2 197 . 1 1 25 25 ASN C C 13 174.8 0.5 . 1 . . . . 25 ASN C . 6627 2 198 . 1 1 25 25 ASN CA C 13 54.5 0.5 . 1 . . . . 25 ASN CA . 6627 2 199 . 1 1 25 25 ASN CB C 13 37.7 0.5 . 1 . . . . 25 ASN CB . 6627 2 200 . 1 1 25 25 ASN CG C 13 178.0 0.5 . 1 . . . . 25 ASN CG . 6627 2 201 . 1 1 26 26 GLY HA2 H 1 4.26 0.02 . 2 . . . . 26 GLY HA1 . 6627 2 202 . 1 1 26 26 GLY HA3 H 1 3.61 0.02 . 2 . . . . 26 GLY HA2 . 6627 2 203 . 1 1 26 26 GLY C C 13 173.8 0.5 . 1 . . . . 26 GLY C . 6627 2 204 . 1 1 26 26 GLY CA C 13 45.0 0.5 . 1 . . . . 26 GLY CA . 6627 2 205 . 1 1 27 27 LEU HA H 1 5.09 0.02 . 1 . . . . 27 LEU HA . 6627 2 206 . 1 1 27 27 LEU HB2 H 1 1.95 0.02 . 2 . . . . 27 LEU HB2 . 6627 2 207 . 1 1 27 27 LEU HB3 H 1 1.49 0.02 . 2 . . . . 27 LEU HB3 . 6627 2 208 . 1 1 27 27 LEU HG H 1 1.72 0.02 . 1 . . . . 27 LEU HG . 6627 2 209 . 1 1 27 27 LEU HD11 H 1 1.00 0.02 . 2 . . . . 27 LEU HD1 . 6627 2 210 . 1 1 27 27 LEU HD12 H 1 1.00 0.02 . 2 . . . . 27 LEU HD1 . 6627 2 211 . 1 1 27 27 LEU HD13 H 1 1.00 0.02 . 2 . . . . 27 LEU HD1 . 6627 2 212 . 1 1 27 27 LEU HD21 H 1 0.93 0.02 . 2 . . . . 27 LEU HD2 . 6627 2 213 . 1 1 27 27 LEU HD22 H 1 0.93 0.02 . 2 . . . . 27 LEU HD2 . 6627 2 214 . 1 1 27 27 LEU HD23 H 1 0.93 0.02 . 2 . . . . 27 LEU HD2 . 6627 2 215 . 1 1 27 27 LEU C C 13 173.4 0.5 . 1 . . . . 27 LEU C . 6627 2 216 . 1 1 27 27 LEU CA C 13 59.6 0.5 . 1 . . . . 27 LEU CA . 6627 2 217 . 1 1 27 27 LEU CB C 13 43.9 0.5 . 1 . . . . 27 LEU CB . 6627 2 218 . 1 1 27 27 LEU CG C 13 26.8 0.5 . 1 . . . . 27 LEU CG . 6627 2 219 . 1 1 27 27 LEU CD1 C 13 25.3 0.5 . 1 . . . . 27 LEU CD1 . 6627 2 220 . 1 1 27 27 LEU CD2 C 13 22.6 0.5 . 1 . . . . 27 LEU CD2 . 6627 2 221 . 1 1 28 28 PRO HA H 1 5.08 0.02 . 1 . . . . 28 PRO HA . 6627 2 222 . 1 1 28 28 PRO HB2 H 1 2.48 0.02 . 2 . . . . 28 PRO HB2 . 6627 2 223 . 1 1 28 28 PRO HB3 H 1 1.73 0.02 . 2 . . . . 28 PRO HB3 . 6627 2 224 . 1 1 28 28 PRO HG2 H 1 2.19 0.02 . 2 . . . . 28 PRO HG2 . 6627 2 225 . 1 1 28 28 PRO HG3 H 1 2.08 0.02 . 2 . . . . 28 PRO HG3 . 6627 2 226 . 1 1 28 28 PRO HD2 H 1 3.83 0.02 . 2 . . . . 28 PRO HD2 . 6627 2 227 . 1 1 28 28 PRO HD3 H 1 3.76 0.02 . 2 . . . . 28 PRO HD3 . 6627 2 228 . 1 1 28 28 PRO C C 13 175.9 0.5 . 1 . . . . 28 PRO C . 6627 2 229 . 1 1 28 28 PRO CA C 13 62.6 0.5 . 1 . . . . 28 PRO CA . 6627 2 230 . 1 1 28 28 PRO CB C 13 28.0 0.5 . 1 . . . . 28 PRO CB . 6627 2 231 . 1 1 28 28 PRO CG C 13 27.3 0.5 . 1 . . . . 28 PRO CG . 6627 2 232 . 1 1 28 28 PRO CD C 13 50.3 0.5 . 1 . . . . 28 PRO CD . 6627 2 233 . 1 1 29 29 VAL HA H 1 4.67 0.02 . 1 . . . . 29 VAL HA . 6627 2 234 . 1 1 29 29 VAL HB H 1 2.59 0.02 . 1 . . . . 29 VAL HB . 6627 2 235 . 1 1 29 29 VAL HG11 H 1 0.90 0.02 . 2 . . . . 29 VAL HG1 . 6627 2 236 . 1 1 29 29 VAL HG12 H 1 0.90 0.02 . 2 . . . . 29 VAL HG1 . 6627 2 237 . 1 1 29 29 VAL HG13 H 1 0.90 0.02 . 2 . . . . 29 VAL HG1 . 6627 2 238 . 1 1 29 29 VAL HG21 H 1 0.86 0.02 . 2 . . . . 29 VAL HG2 . 6627 2 239 . 1 1 29 29 VAL HG22 H 1 0.86 0.02 . 2 . . . . 29 VAL HG2 . 6627 2 240 . 1 1 29 29 VAL HG23 H 1 0.86 0.02 . 2 . . . . 29 VAL HG2 . 6627 2 241 . 1 1 29 29 VAL C C 13 176.3 0.5 . 1 . . . . 29 VAL C . 6627 2 242 . 1 1 29 29 VAL CA C 13 60.5 0.5 . 1 . . . . 29 VAL CA . 6627 2 243 . 1 1 29 29 VAL CB C 13 31.3 0.5 . 1 . . . . 29 VAL CB . 6627 2 244 . 1 1 29 29 VAL CG1 C 13 18.8 0.5 . 1 . . . . 29 VAL CG1 . 6627 2 245 . 1 1 29 29 VAL CG2 C 13 21.4 0.5 . 1 . . . . 29 VAL CG2 . 6627 2 stop_ save_ ######################## # Coupling constants # ######################## save_J_coupling_list_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode J_coupling_list_1 _Coupling_constant_list.Entry_ID 6627 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 2 _Coupling_constant_list.Sample_condition_list_label $conditions_1 _Coupling_constant_list.Spectrometer_frequency_1H 600 _Coupling_constant_list.Details 'DPC micelles solution' _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID 6 'NOESY - infit' 2 $sample_1 isotropic 6627 1 7 'COSY -acme' 2 $sample_1 isotropic 6627 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 1 1 CYS H H 1 . . 1 1 1 1 CYS HA H 1 . 7.8 . . 0.5 . . . . . . . . . . . 6627 1 2 3JHNHA . 1 1 3 3 GLU H H 1 . . 1 1 3 3 GLU HA H 1 . 7.0 . . 0.5 . . . . . . . . . . . 6627 1 3 3JHNHA . 1 1 4 4 THR H H 1 . . 1 1 4 4 THR HA H 1 . 8.5 . . 0.5 . . . . . . . . . . . 6627 1 4 3JHNHA . 1 1 5 5 CYS H H 1 . . 1 1 5 5 CYS HA H 1 . 9.0 . . 0.5 . . . . . . . . . . . 6627 1 5 3JHNHA . 1 1 6 6 VAL H H 1 . . 1 1 6 6 VAL HA H 1 . 5.7 . . 0.5 . . . . . . . . . . . 6627 1 6 3JHNHA . 1 1 9 9 THR H H 1 . . 1 1 9 9 THR HA H 1 . 9.0 . . 0.5 . . . . . . . . . . . 6627 1 7 3JHNHA . 1 1 10 10 CYS H H 1 . . 1 1 10 10 CYS HA H 1 . 8.7 . . 0.5 . . . . . . . . . . . 6627 1 8 3JHNHA . 1 1 11 11 ASN H H 1 . . 1 1 11 11 ASN HA H 1 . 9.4 . . 0.5 . . . . . . . . . . . 6627 1 9 3JHNHA . 1 1 12 12 THR H H 1 . . 1 1 12 12 THR HA H 1 . 4.5 . . 0.5 . . . . . . . . . . . 6627 1 10 3JHNHA . 1 1 15 15 CYS H H 1 . . 1 1 15 15 CYS HA H 1 . 9.5 . . 0.5 . . . . . . . . . . . 6627 1 11 3JHNHA . 1 1 16 16 THR H H 1 . . 1 1 16 16 THR HA H 1 . 9.0 . . 0.5 . . . . . . . . . . . 6627 1 12 3JHNHA . 1 1 17 17 CYS H H 1 . . 1 1 17 17 CYS HA H 1 . 6.0 . . 0.5 . . . . . . . . . . . 6627 1 13 3JHNHA . 1 1 18 18 SER H H 1 . . 1 1 18 18 SER HA H 1 . 9.0 . . 0.5 . . . . . . . . . . . 6627 1 14 3JHNHA . 1 1 19 19 TRP H H 1 . . 1 1 19 19 TRP HA H 1 . 4.0 . . 0.5 . . . . . . . . . . . 6627 1 15 3JHNHA . 1 1 21 21 VAL H H 1 . . 1 1 21 21 VAL HA H 1 . 9.3 . . 0.5 . . . . . . . . . . . 6627 1 16 3JHNHA . 1 1 22 22 CYS H H 1 . . 1 1 22 22 CYS HA H 1 . 7.0 . . 0.5 . . . . . . . . . . . 6627 1 17 3JHNHA . 1 1 23 23 THR H H 1 . . 1 1 23 23 THR HA H 1 . 10.3 . . 0.5 . . . . . . . . . . . 6627 1 18 3JHNHA . 1 1 24 24 ARG H H 1 . . 1 1 24 24 ARG HA H 1 . 8.9 . . 0.5 . . . . . . . . . . . 6627 1 19 3JHNHA . 1 1 25 25 ASN H H 1 . . 1 1 25 25 ASN HA H 1 . 6.6 . . 0.5 . . . . . . . . . . . 6627 1 20 3JHNHA . 1 1 27 27 LEU H H 1 . . 1 1 27 27 LEU HA H 1 . 8.6 . . 0.5 . . . . . . . . . . . 6627 1 21 3JHNHA . 1 1 29 29 VAL H H 1 . . 1 1 29 29 VAL HA H 1 . 7.8 . . 0.5 . . . . . . . . . . . 6627 1 22 3JHAHB2 . 1 1 1 1 CYS HA H 1 . . 1 1 1 1 CYS HB2 H 1 . 12.0 . . 0.5 . . . . . . . . . . . 6627 1 23 3JHAHB3 . 1 1 1 1 CYS HA H 1 . . 1 1 1 1 CYS HB3 H 1 . 4.0 . . 0.5 . . . . . . . . . . . 6627 1 24 3JHAHB2 . 1 1 3 3 GLU HA H 1 . . 1 1 3 3 GLU HB2 H 1 . 7.0 . . 0.5 . . . . . . . . . . . 6627 1 25 3JHAHB3 . 1 1 3 3 GLU HA H 1 . . 1 1 3 3 GLU HB3 H 1 . 7.0 . . 0.5 . . . . . . . . . . . 6627 1 26 3JHAHB2 . 1 1 5 5 CYS HA H 1 . . 1 1 5 5 CYS HB2 H 1 . 3.0 . . 0.5 . . . . . . . . . . . 6627 1 27 3JHAHB3 . 1 1 5 5 CYS HA H 1 . . 1 1 5 5 CYS HB3 H 1 . 4.0 . . 0.5 . . . . . . . . . . . 6627 1 28 3JHAHB . 1 1 6 6 VAL HA H 1 . . 1 1 6 6 VAL HB H 1 . 10.5 . . 0.5 . . . . . . . . . . . 6627 1 29 3JHAHB . 1 1 9 9 THR HA H 1 . . 1 1 9 9 THR HB H 1 . 5.6 . . 0.5 . . . . . . . . . . . 6627 1 30 3JHAHB2 . 1 1 10 10 CYS HA H 1 . . 1 1 10 10 CYS HB2 H 1 . 12.0 . . 0.5 . . . . . . . . . . . 6627 1 31 3JHAHB3 . 1 1 10 10 CYS HA H 1 . . 1 1 10 10 CYS HB3 H 1 . 4.0 . . 0.5 . . . . . . . . . . . 6627 1 32 3JHAHB . 1 1 12 12 THR HA H 1 . . 1 1 12 12 THR HB H 1 . 8.7 . . 0.5 . . . . . . . . . . . 6627 1 33 3JHAHB2 . 1 1 15 15 CYS HA H 1 . . 1 1 15 15 CYS HB2 H 1 . 12.0 . . 0.5 . . . . . . . . . . . 6627 1 34 3JHAHB3 . 1 1 15 15 CYS HA H 1 . . 1 1 15 15 CYS HB3 H 1 . 3.0 . . 0.5 . . . . . . . . . . . 6627 1 35 3JHAHB . 1 1 16 16 THR HA H 1 . . 1 1 16 16 THR HB H 1 . 5.0 . . 0.5 . . . . . . . . . . . 6627 1 36 3JHAHB2 . 1 1 17 17 CYS HA H 1 . . 1 1 17 17 CYS HB2 H 1 . 4.0 . . 0.5 . . . . . . . . . . . 6627 1 37 3JHAHB3 . 1 1 17 17 CYS HA H 1 . . 1 1 17 17 CYS HB3 H 1 . 12.0 . . 0.5 . . . . . . . . . . . 6627 1 38 3JHAHB2 . 1 1 18 18 SER HA H 1 . . 1 1 18 18 SER HB2 H 1 . 9.5 . . 0.5 . . . . . . . . . . . 6627 1 39 3JHAHB3 . 1 1 18 18 SER HA H 1 . . 1 1 18 18 SER HB2 H 1 . 4.7 . . 0.5 . . . . . . . . . . . 6627 1 40 3JHAHB . 1 1 21 21 VAL HA H 1 . . 1 1 21 21 VAL HB H 1 . 6.7 . . 0.5 . . . . . . . . . . . 6627 1 41 3JHAHB2 . 1 1 22 22 CYS HA H 1 . . 1 1 22 22 CYS HB2 H 1 . 14.0 . . 0.5 . . . . . . . . . . . 6627 1 42 3JHAHB3 . 1 1 22 22 CYS HA H 1 . . 1 1 22 22 CYS HB3 H 1 . 3.0 . . 0.5 . . . . . . . . . . . 6627 1 43 3JHAHB . 1 1 23 23 THR HA H 1 . . 1 1 23 23 THR HB H 1 . 3.0 . . 0.5 . . . . . . . . . . . 6627 1 44 3JHAHB2 . 1 1 25 25 ASN HA H 1 . . 1 1 25 25 ASN HB2 H 1 . 9.0 . . 0.5 . . . . . . . . . . . 6627 1 45 3JHAHB3 . 1 1 25 25 ASN HA H 1 . . 1 1 25 25 ASN HB3 H 1 . 6.0 . . 0.5 . . . . . . . . . . . 6627 1 46 3JHAHB2 . 1 1 27 27 LEU HA H 1 . . 1 1 27 27 LEU HB2 H 1 . 13.0 . . 0.5 . . . . . . . . . . . 6627 1 47 3JHAHB3 . 1 1 27 27 LEU HA H 1 . . 1 1 27 27 LEU HB3 H 1 . 3.0 . . 0.5 . . . . . . . . . . . 6627 1 48 3JHB2HG . 1 1 27 27 LEU HB2 H 1 . . 1 1 27 27 LEU HG H 1 . 3.0 . . 0.5 . . . . . . . . . . . 6627 1 49 3JHB3HG . 1 1 27 27 LEU HB3 H 1 . . 1 1 27 27 LEU HG H 1 . 12.0 . . 0.5 . . . . . . . . . . . 6627 1 50 3JHAHB . 1 1 29 29 VAL HA H 1 . . 1 1 29 29 VAL HB H 1 . 4.0 . . 0.5 . . . . . . . . . . . 6627 1 stop_ save_ save_J_coupling_list_2 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode J_coupling_list_2 _Coupling_constant_list.Entry_ID 6627 _Coupling_constant_list.ID 2 _Coupling_constant_list.Sample_condition_list_ID 2 _Coupling_constant_list.Sample_condition_list_label $conditions_2 _Coupling_constant_list.Spectrometer_frequency_1H 500 _Coupling_constant_list.Details 'D2O soloution' _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID 8 'long-range band selective HMQC' 2 $sample_2 isotropic 6627 2 9 'quantitative J correlation' 2 $sample_2 isotropic 6627 2 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 1 1 CYS H H 1 . . 1 1 1 1 CYS HA H 1 . 7.8 . . 0.5 . . . . . . . . . . . 6627 2 2 3JHNHA . 1 1 3 3 GLU H H 1 . . 1 1 3 3 GLU HA H 1 . 7.0 . . 0.5 . . . . . . . . . . . 6627 2 3 3JHNHA . 1 1 4 4 THR H H 1 . . 1 1 4 4 THR HA H 1 . 8.5 . . 0.5 . . . . . . . . . . . 6627 2 4 3JHNHA . 1 1 5 5 CYS H H 1 . . 1 1 5 5 CYS HA H 1 . 9.0 . . 0.5 . . . . . . . . . . . 6627 2 5 3JHNHA . 1 1 6 6 VAL H H 1 . . 1 1 6 6 VAL HA H 1 . 5.7 . . 0.5 . . . . . . . . . . . 6627 2 6 3JHNHA . 1 1 9 9 THR H H 1 . . 1 1 9 9 THR HA H 1 . 9.0 . . 0.5 . . . . . . . . . . . 6627 2 7 3JHNHA . 1 1 10 10 CYS H H 1 . . 1 1 10 10 CYS HA H 1 . 8.7 . . 0.5 . . . . . . . . . . . 6627 2 8 3JHNHA . 1 1 11 11 ASN H H 1 . . 1 1 11 11 ASN HA H 1 . 9.4 . . 0.5 . . . . . . . . . . . 6627 2 9 3JHNHA . 1 1 12 12 THR H H 1 . . 1 1 12 12 THR HA H 1 . 4.5 . . 0.5 . . . . . . . . . . . 6627 2 10 3JHNHA . 1 1 15 15 CYS H H 1 . . 1 1 15 15 CYS HA H 1 . 9.5 . . 0.5 . . . . . . . . . . . 6627 2 11 3JHNHA . 1 1 16 16 THR H H 1 . . 1 1 16 16 THR HA H 1 . 9.0 . . 0.5 . . . . . . . . . . . 6627 2 12 3JHNHA . 1 1 17 17 CYS H H 1 . . 1 1 17 17 CYS HA H 1 . 6.0 . . 0.5 . . . . . . . . . . . 6627 2 13 3JHNHA . 1 1 18 18 SER H H 1 . . 1 1 18 18 SER HA H 1 . 9.0 . . 0.5 . . . . . . . . . . . 6627 2 14 3JHNHA . 1 1 19 19 TRP H H 1 . . 1 1 19 19 TRP HA H 1 . 4.0 . . 0.5 . . . . . . . . . . . 6627 2 15 3JHNHA . 1 1 21 21 VAL H H 1 . . 1 1 21 21 VAL HA H 1 . 9.3 . . 0.5 . . . . . . . . . . . 6627 2 16 3JHNHA . 1 1 22 22 CYS H H 1 . . 1 1 22 22 CYS HA H 1 . 7.0 . . 0.5 . . . . . . . . . . . 6627 2 17 3JHNHA . 1 1 23 23 THR H H 1 . . 1 1 23 23 THR HA H 1 . 10.3 . . 0.5 . . . . . . . . . . . 6627 2 18 3JHNHA . 1 1 24 24 ARG H H 1 . . 1 1 24 24 ARG HA H 1 . 8.9 . . 0.5 . . . . . . . . . . . 6627 2 19 3JHNHA . 1 1 25 25 ASN H H 1 . . 1 1 25 25 ASN HA H 1 . 6.6 . . 0.5 . . . . . . . . . . . 6627 2 20 3JHNHA . 1 1 27 27 LEU H H 1 . . 1 1 27 27 LEU HA H 1 . 8.6 . . 0.5 . . . . . . . . . . . 6627 2 21 3JHNHA . 1 1 29 29 VAL H H 1 . . 1 1 29 29 VAL HA H 1 . 7.8 . . 0.5 . . . . . . . . . . . 6627 2 22 3JHAHB2 . 1 1 1 1 CYS HA H 1 . . 1 1 1 1 CYS HB2 H 1 . 12.0 . . 0.5 . . . . . . . . . . . 6627 2 23 3JHAHB3 . 1 1 1 1 CYS HA H 1 . . 1 1 1 1 CYS HB3 H 1 . 4.0 . . 0.5 . . . . . . . . . . . 6627 2 24 3JHAHB2 . 1 1 3 3 GLU HA H 1 . . 1 1 3 3 GLU HB2 H 1 . 7.0 . . 0.5 . . . . . . . . . . . 6627 2 25 3JHAHB3 . 1 1 3 3 GLU HA H 1 . . 1 1 3 3 GLU HB3 H 1 . 7.0 . . 0.5 . . . . . . . . . . . 6627 2 26 3JHAHB2 . 1 1 5 5 CYS HA H 1 . . 1 1 5 5 CYS HB2 H 1 . 3.0 . . 0.5 . . . . . . . . . . . 6627 2 27 3JHAHB3 . 1 1 5 5 CYS HA H 1 . . 1 1 5 5 CYS HB3 H 1 . 4.0 . . 0.5 . . . . . . . . . . . 6627 2 28 3JHAHB . 1 1 6 6 VAL HA H 1 . . 1 1 6 6 VAL HB H 1 . 10.5 . . 0.5 . . . . . . . . . . . 6627 2 29 3JHAHB . 1 1 9 9 THR HA H 1 . . 1 1 9 9 THR HB H 1 . 5.6 . . 0.5 . . . . . . . . . . . 6627 2 30 3JHAHB2 . 1 1 10 10 CYS HA H 1 . . 1 1 10 10 CYS HB2 H 1 . 12.0 . . 0.5 . . . . . . . . . . . 6627 2 31 3JHAHB3 . 1 1 10 10 CYS HA H 1 . . 1 1 10 10 CYS HB3 H 1 . 4.0 . . 0.5 . . . . . . . . . . . 6627 2 32 3JHAHB . 1 1 12 12 THR HA H 1 . . 1 1 12 12 THR HB H 1 . 8.7 . . 0.5 . . . . . . . . . . . 6627 2 33 3JHAHB2 . 1 1 15 15 CYS HA H 1 . . 1 1 15 15 CYS HB2 H 1 . 12.0 . . 0.5 . . . . . . . . . . . 6627 2 34 3JHAHB3 . 1 1 15 15 CYS HA H 1 . . 1 1 15 15 CYS HB3 H 1 . 3.0 . . 0.5 . . . . . . . . . . . 6627 2 35 3JHAHB . 1 1 16 16 THR HA H 1 . . 1 1 16 16 THR HB H 1 . 5.0 . . 0.5 . . . . . . . . . . . 6627 2 36 3JHAHB2 . 1 1 17 17 CYS HA H 1 . . 1 1 17 17 CYS HB2 H 1 . 4.0 . . 0.5 . . . . . . . . . . . 6627 2 37 3JHAHB3 . 1 1 17 17 CYS HA H 1 . . 1 1 17 17 CYS HB3 H 1 . 12.0 . . 0.5 . . . . . . . . . . . 6627 2 38 3JHAHB2 . 1 1 18 18 SER HA H 1 . . 1 1 18 18 SER HB2 H 1 . 9.5 . . 0.5 . . . . . . . . . . . 6627 2 39 3JHAHB3 . 1 1 18 18 SER HA H 1 . . 1 1 18 18 SER HB2 H 1 . 4.7 . . 0.5 . . . . . . . . . . . 6627 2 40 3JHAHB . 1 1 21 21 VAL HA H 1 . . 1 1 21 21 VAL HB H 1 . 6.7 . . 0.5 . . . . . . . . . . . 6627 2 41 3JHAHB2 . 1 1 22 22 CYS HA H 1 . . 1 1 22 22 CYS HB2 H 1 . 14.0 . . 0.5 . . . . . . . . . . . 6627 2 42 3JHAHB3 . 1 1 22 22 CYS HA H 1 . . 1 1 22 22 CYS HB3 H 1 . 3.0 . . 0.5 . . . . . . . . . . . 6627 2 43 3JHAHB . 1 1 23 23 THR HA H 1 . . 1 1 23 23 THR HB H 1 . 3.0 . . 0.5 . . . . . . . . . . . 6627 2 44 3JHAHB2 . 1 1 25 25 ASN HA H 1 . . 1 1 25 25 ASN HB2 H 1 . 9.0 . . 0.5 . . . . . . . . . . . 6627 2 45 3JHAHB3 . 1 1 25 25 ASN HA H 1 . . 1 1 25 25 ASN HB3 H 1 . 6.0 . . 0.5 . . . . . . . . . . . 6627 2 46 3JHAHB2 . 1 1 27 27 LEU HA H 1 . . 1 1 27 27 LEU HB2 H 1 . 13.0 . . 0.5 . . . . . . . . . . . 6627 2 47 3JHAHB3 . 1 1 27 27 LEU HA H 1 . . 1 1 27 27 LEU HB3 H 1 . 3.0 . . 0.5 . . . . . . . . . . . 6627 2 48 3JHB2HG . 1 1 27 27 LEU HB2 H 1 . . 1 1 27 27 LEU HG H 1 . 3.0 . . 0.5 . . . . . . . . . . . 6627 2 49 3JHB3HG . 1 1 27 27 LEU HB3 H 1 . . 1 1 27 27 LEU HG H 1 . 12.0 . . 0.5 . . . . . . . . . . . 6627 2 50 3JHAHB . 1 1 29 29 VAL HA H 1 . . 1 1 29 29 VAL HB H 1 . 4.0 . . 0.5 . . . . . . . . . . . 6627 2 stop_ save_