data_25525 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25525 _Entry.Title ; NMR structure of Neuromedin C in presence of SDS micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-03-05 _Entry.Accession_date 2015-03-05 _Entry.Last_release_date 2015-10-12 _Entry.Original_release_date 2015-10-12 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details 'Solution structure of Neuromedin C embedded into SDS micelles.' _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.ORCID _Entry_author.Entry_ID 1 Miquel Adrover . . . . 25525 2 Pilar Sanchis . . . . 25525 3 Bartolome Vilanova . . . . 25525 4 Kris Pauwels . . . . 25525 5 Gabriel Martorell . . . . 25525 6 'Juan Jesus' Perez . . . . 25525 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25525 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Feeding regulation' . 25525 'Growth and differentiation of human tumors' . 25525 Neuropeptide . 25525 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25525 heteronucl_NOEs 1 25525 heteronucl_T1_relaxation 1 25525 heteronucl_T2_relaxation 1 25525 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 34 25525 '15N chemical shifts' 12 25525 '1H chemical shifts' 69 25525 'T1 relaxation values' 10 25525 'T2 relaxation values' 10 25525 'heteronuclear NOE values' 10 25525 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 . . 2015-10-12 . original BMRB . 25525 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25519 'Neuromedin C in aqueous solution' 25525 BMRB 25520 'Neuromedin C in 10% TFE' 25525 BMRB 25521 'Neuromedin C in 25% TFE' 25525 BMRB 25522 'Neuromedin C in 40% TFE' 25525 BMRB 25523 'Neuromedin C in 60% TFE' 25525 BMRB 25524 'Neuromedin C in 90% TFE' 25525 PDB 1C98 'SOLUTION STRUCTURE OF NEUROMEDIN B' 25525 PDB 1C9A 'SOLUTION STRUCTURE OF NEUROMEDIN B' 25525 PDB 2N0H 'BMRB Entry Tracking System' 25525 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25525 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Conformational ensembles of neuromedin C reveal a progressive coil-helix transition within a binding-induced folding mechanism ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'RSC ADV' _Citation.Journal_name_full . _Citation.Journal_volume 5 _Citation.Journal_issue . _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 83074 _Citation.Page_last 83088 _Citation.Year 2015 _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 Miquel Adrover . . . . 25525 1 2 Pilar Sanchis . . . . 25525 1 3 Bartolome Vilanova . . . . 25525 1 4 Kris Pauwels . . . . 25525 1 5 Gabriel Martorell . . . . 25525 1 6 J. Perez . . . . 25525 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25525 _Assembly.ID 1 _Assembly.Name 'Neuromedin C in presence of SDS micelles' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 $entity A . yes native no no . . . 25525 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 2n0h . . 'solution NMR' . . . 25525 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25525 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Neuromedin_C _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 ; GNHWAVGHLMX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _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 11 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1123.295 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes PDB 2n0h . . . . . . . . . . . . . . . . 25525 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Elicits gastrin release and regulates gastric acid secretion and enteric motor function.' 25525 1 'Mediates on neurotransmission and neuromodulation.' 25525 1 'Plays a central role in regulation of the neuroendocrine and autonomic systems' 25525 1 'Regulate growth and/or differentiation of different human tumors.' 25525 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 . GLY . 25525 1 2 . ASN . 25525 1 3 . HIS . 25525 1 4 . TRP . 25525 1 5 . ALA . 25525 1 6 . VAL . 25525 1 7 . GLY . 25525 1 8 . HIS . 25525 1 9 . LEU . 25525 1 10 . MET . 25525 1 11 . NH2 . 25525 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 . GLY 1 1 25525 1 . ASN 2 2 25525 1 . HIS 3 3 25525 1 . TRP 4 4 25525 1 . ALA 5 5 25525 1 . VAL 6 6 25525 1 . GLY 7 7 25525 1 . HIS 8 8 25525 1 . LEU 9 9 25525 1 . MET 10 10 25525 1 . NH2 11 11 25525 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 25525 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 25525 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 25525 _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 . 'obtained from a vendor' . . . . . . . . . . . . . . . 'Neuromedin C was purchased from Holzel Diagnostika Handels GmbH' 25525 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 25525 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/H3N/h1H3 InChI InChI 1.02b 25525 NH2 N SMILES ACDLabs 10.04 25525 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 25525 NH2 [NH2] SMILES CACTVS 3.341 25525 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 25525 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 25525 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25525 NH2 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 25525 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25525 NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 25525 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 25525 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 25525 NH2 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N HN1 no N 1 . 25525 NH2 2 . SING N HN2 no N 2 . 25525 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25525 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'The sample was prepared in 10mM acetate buffer at pH 4.0 in presence of deuterated SDS micelles.' _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 entity 'natural abundance' . . 1 $entity . . 5.0 . . mM 0.1 . . . 25525 1 2 'sodium acetate' 'natural abundance' . . . . . . 10 . . mM 0.1 . . . 25525 1 3 DSS 'natural abundance' . . . . . . 1.6 . . mM 0.1 . . . 25525 1 4 SDS '[U-99% 2H]' . . . . . . 150 . . mM 2 . . . 25525 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25525 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25525 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 25525 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'The sample was prepared in 10mM acetate buffer at pH 4.0 in presence of non-deuterated SDS micelles.' _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 entity 'natural abundance' . . 1 $entity . . 5.0 . . mM 0.1 . . . 25525 2 2 'sodium acetate' 'natural abundance' . . . . . . 10 . . mM 0.1 . . . 25525 2 3 DSS 'natural abundance' . . . . . . 1.6 . . mM 0.1 . . . 25525 2 4 SDS 'natural abundance' . . . . . . 50 . . mM 0.5 . . . 25525 2 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25525 2 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25525 2 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 25525 _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' 0.01 . M 25525 1 pH 4.0 . pH 25525 1 pressure 1 . atm 25525 1 temperature 273 . K 25525 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 25525 _Sample_condition_list.ID 2 _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' 0.01 . M 25525 2 pH 4.0 . pH 25525 2 pressure 1 . atm 25525 2 temperature 273 . K 25525 2 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25525 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 25525 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25525 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 25525 _Software.ID 2 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 25525 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25525 2 'peak picking' 25525 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25525 _Software.ID 3 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 25525 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 25525 3 refinement 25525 3 'structure solution' 25525 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25525 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'Bruker Avance III spectrometer operating at 14.1T (600MHz) and equipped with a 5-mm 13C, 15N, 1H triple resonance cryoprobe.' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 25525 _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 spectrometer_1 Bruker Avance . 600 'Bruker Avance III spectrometer operating at 14.1T (600MHz) and equipped with a 5-mm 13C, 15N, 1H triple resonance cryoprobe.' . . 25525 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 25525 _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 TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25525 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25525 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25525 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25525 1 5 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25525 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25525 1 7 '2D 15N-T1' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25525 1 8 '2D 15N-T2' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25525 1 9 '2D 15N- HET-NOE' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25525 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25525 _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 carbons' . . . . ppm 0 internal direct 1.0 . . . . . 25525 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . 25525 1 N 15 water protons . . . . ppm 0 internal indirect 0.101329118 . . . . . 25525 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25525 _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 $chemical_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 TOCSY' . . . 25525 1 3 '2D 1H-15N HSQC' . . . 25525 1 4 '2D 1H-13C HSQC' . . . 25525 1 5 '2D 1H-13C HSQC aromatic' . . . 25525 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $XEASY . . 25525 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 GLY HA2 H 1 3.982 0.010 . 2 . . . A 1 GLY HA2 . 25525 1 2 . 1 1 1 1 GLY HA3 H 1 3.891 0.010 . 2 . . . A 1 GLY HA3 . 25525 1 3 . 1 1 1 1 GLY CA C 13 43.675 0.100 . 1 . . . A 1 GLY CA . 25525 1 4 . 1 1 2 2 ASN H H 1 8.651 0.012 . 1 . . . A 2 ASN H . 25525 1 5 . 1 1 2 2 ASN HA H 1 4.677 0.013 . 1 . . . A 2 ASN HA . 25525 1 6 . 1 1 2 2 ASN HB2 H 1 2.696 0.006 . 2 . . . A 2 ASN HB2 . 25525 1 7 . 1 1 2 2 ASN HB3 H 1 2.629 0.004 . 2 . . . A 2 ASN HB3 . 25525 1 8 . 1 1 2 2 ASN HD21 H 1 7.527 0.011 . 2 . . . A 2 ASN HD21 . 25525 1 9 . 1 1 2 2 ASN HD22 H 1 6.887 0.011 . 2 . . . A 2 ASN HD22 . 25525 1 10 . 1 1 2 2 ASN CA C 13 53.638 0.100 . 1 . . . A 2 ASN CA . 25525 1 11 . 1 1 2 2 ASN CB C 13 38.994 0.100 . 1 . . . A 2 ASN CB . 25525 1 12 . 1 1 2 2 ASN N N 15 117.210 0.100 . 1 . . . A 2 ASN N . 25525 1 13 . 1 1 2 2 ASN ND2 N 15 112.852 0.100 . 1 . . . A 2 ASN ND2 . 25525 1 14 . 1 1 3 3 HIS H H 1 8.572 0.014 . 1 . . . A 3 HIS H . 25525 1 15 . 1 1 3 3 HIS HA H 1 4.744 0.007 . 1 . . . A 3 HIS HA . 25525 1 16 . 1 1 3 3 HIS HB2 H 1 3.257 0.005 . 2 . . . A 3 HIS HB2 . 25525 1 17 . 1 1 3 3 HIS HB3 H 1 3.257 0.005 . 2 . . . A 3 HIS HB3 . 25525 1 18 . 1 1 3 3 HIS HD2 H 1 7.282 0.011 . 1 . . . A 3 HIS HD2 . 25525 1 19 . 1 1 3 3 HIS HE1 H 1 8.613 0.012 . 1 . . . A 3 HIS HE1 . 25525 1 20 . 1 1 3 3 HIS CA C 13 56.023 0.100 . 1 . . . A 3 HIS CA . 25525 1 21 . 1 1 3 3 HIS CB C 13 27.771 0.100 . 1 . . . A 3 HIS CB . 25525 1 22 . 1 1 3 3 HIS CD2 C 13 120.603 0.100 . 1 . . . A 3 HIS CD2 . 25525 1 23 . 1 1 3 3 HIS CE1 C 13 136.701 0.100 . 1 . . . A 3 HIS CE1 . 25525 1 24 . 1 1 3 3 HIS N N 15 116.338 0.100 . 1 . . . A 3 HIS N . 25525 1 25 . 1 1 4 4 TRP H H 1 8.243 0.007 . 1 . . . A 4 TRP H . 25525 1 26 . 1 1 4 4 TRP HA H 1 4.424 0.004 . 1 . . . A 4 TRP HA . 25525 1 27 . 1 1 4 4 TRP HB2 H 1 3.337 0.004 . 2 . . . A 4 TRP HB2 . 25525 1 28 . 1 1 4 4 TRP HB3 H 1 3.283 0.004 . 2 . . . A 4 TRP HB3 . 25525 1 29 . 1 1 4 4 TRP HD1 H 1 7.268 0.003 . 1 . . . A 4 TRP HD1 . 25525 1 30 . 1 1 4 4 TRP HE1 H 1 10.040 0.003 . 1 . . . A 4 TRP HE1 . 25525 1 31 . 1 1 4 4 TRP HE3 H 1 7.502 0.011 . 1 . . . A 4 TRP HE3 . 25525 1 32 . 1 1 4 4 TRP HZ2 H 1 7.421 0.011 . 1 . . . A 4 TRP HZ2 . 25525 1 33 . 1 1 4 4 TRP HZ3 H 1 6.977 0.011 . 1 . . . A 4 TRP HZ3 . 25525 1 34 . 1 1 4 4 TRP HH2 H 1 7.006 0.010 . 1 . . . A 4 TRP HH2 . 25525 1 35 . 1 1 4 4 TRP CA C 13 59.589 0.100 . 1 . . . A 4 TRP CA . 25525 1 36 . 1 1 4 4 TRP CB C 13 30.326 0.100 . 1 . . . A 4 TRP CB . 25525 1 37 . 1 1 4 4 TRP CD1 C 13 127.174 0.100 . 1 . . . A 4 TRP CD1 . 25525 1 38 . 1 1 4 4 TRP CE3 C 13 120.552 0.100 . 1 . . . A 4 TRP CE3 . 25525 1 39 . 1 1 4 4 TRP CZ2 C 13 114.552 0.100 . 1 . . . A 4 TRP CZ2 . 25525 1 40 . 1 1 4 4 TRP CZ3 C 13 124.046 0.100 . 1 . . . A 4 TRP CZ3 . 25525 1 41 . 1 1 4 4 TRP CH2 C 13 121.426 0.100 . 1 . . . A 4 TRP CH2 . 25525 1 42 . 1 1 4 4 TRP N N 15 120.903 0.100 . 1 . . . A 4 TRP N . 25525 1 43 . 1 1 4 4 TRP NE1 N 15 128.468 0.100 . 1 . . . A 4 TRP NE1 . 25525 1 44 . 1 1 5 5 ALA H H 1 8.468 0.012 . 1 . . . A 5 ALA H . 25525 1 45 . 1 1 5 5 ALA HA H 1 4.146 0.013 . 1 . . . A 5 ALA HA . 25525 1 46 . 1 1 5 5 ALA HB1 H 1 1.388 0.005 . 1 . . . A 5 ALA HB1 . 25525 1 47 . 1 1 5 5 ALA HB2 H 1 1.388 0.005 . 1 . . . A 5 ALA HB2 . 25525 1 48 . 1 1 5 5 ALA HB3 H 1 1.388 0.005 . 1 . . . A 5 ALA HB3 . 25525 1 49 . 1 1 5 5 ALA CA C 13 53.903 0.100 . 1 . . . A 5 ALA CA . 25525 1 50 . 1 1 5 5 ALA CB C 13 18.359 0.100 . 1 . . . A 5 ALA CB . 25525 1 51 . 1 1 5 5 ALA N N 15 123.802 0.100 . 1 . . . A 5 ALA N . 25525 1 52 . 1 1 6 6 VAL H H 1 8.030 0.005 . 1 . . . A 6 VAL H . 25525 1 53 . 1 1 6 6 VAL HA H 1 3.753 0.011 . 1 . . . A 6 VAL HA . 25525 1 54 . 1 1 6 6 VAL HB H 1 2.045 0.008 . 1 . . . A 6 VAL HB . 25525 1 55 . 1 1 6 6 VAL HG11 H 1 1.037 0.011 . 1 . . . A 6 VAL HG11 . 25525 1 56 . 1 1 6 6 VAL HG12 H 1 1.037 0.011 . 1 . . . A 6 VAL HG12 . 25525 1 57 . 1 1 6 6 VAL HG13 H 1 1.037 0.011 . 1 . . . A 6 VAL HG13 . 25525 1 58 . 1 1 6 6 VAL HG21 H 1 0.973 0.006 . 1 . . . A 6 VAL HG21 . 25525 1 59 . 1 1 6 6 VAL HG22 H 1 0.973 0.006 . 1 . . . A 6 VAL HG22 . 25525 1 60 . 1 1 6 6 VAL HG23 H 1 0.973 0.006 . 1 . . . A 6 VAL HG23 . 25525 1 61 . 1 1 6 6 VAL CA C 13 65.042 0.100 . 1 . . . A 6 VAL CA . 25525 1 62 . 1 1 6 6 VAL CB C 13 31.879 0.100 . 1 . . . A 6 VAL CB . 25525 1 63 . 1 1 6 6 VAL CG1 C 13 22.002 0.100 . 1 . . . A 6 VAL CG1 . 25525 1 64 . 1 1 6 6 VAL CG2 C 13 21.432 0.100 . 1 . . . A 6 VAL CG2 . 25525 1 65 . 1 1 6 6 VAL N N 15 118.392 0.100 . 1 . . . A 6 VAL N . 25525 1 66 . 1 1 7 7 GLY H H 1 8.382 0.012 . 1 . . . A 7 GLY H . 25525 1 67 . 1 1 7 7 GLY HA2 H 1 4.019 0.012 . 2 . . . A 7 GLY HA2 . 25525 1 68 . 1 1 7 7 GLY HA3 H 1 3.860 0.004 . 2 . . . A 7 GLY HA3 . 25525 1 69 . 1 1 7 7 GLY CA C 13 46.250 0.100 . 1 . . . A 7 GLY CA . 25525 1 70 . 1 1 7 7 GLY N N 15 108.913 0.100 . 1 . . . A 7 GLY N . 25525 1 71 . 1 1 8 8 HIS H H 1 7.982 0.006 . 1 . . . A 8 HIS H . 25525 1 72 . 1 1 8 8 HIS HA H 1 4.402 0.006 . 1 . . . A 8 HIS HA . 25525 1 73 . 1 1 8 8 HIS HB2 H 1 3.132 0.012 . 2 . . . A 8 HIS HB2 . 25525 1 74 . 1 1 8 8 HIS HB3 H 1 2.977 0.006 . 2 . . . A 8 HIS HB3 . 25525 1 75 . 1 1 8 8 HIS HD2 H 1 7.069 0.012 . 1 . . . A 8 HIS HD2 . 25525 1 76 . 1 1 8 8 HIS HE1 H 1 8.031 0.010 . 1 . . . A 8 HIS HE1 . 25525 1 77 . 1 1 8 8 HIS CA C 13 55.580 0.100 . 1 . . . A 8 HIS CA . 25525 1 78 . 1 1 8 8 HIS CB C 13 28.210 0.100 . 1 . . . A 8 HIS CB . 25525 1 79 . 1 1 8 8 HIS CD2 C 13 120.093 0.100 . 1 . . . A 8 HIS CD2 . 25525 1 80 . 1 1 8 8 HIS CE1 C 13 136.622 0.100 . 1 . . . A 8 HIS CE1 . 25525 1 81 . 1 1 8 8 HIS N N 15 116.605 0.100 . 1 . . . A 8 HIS N . 25525 1 82 . 1 1 9 9 LEU H H 1 8.170 0.006 . 1 . . . A 9 LEU H . 25525 1 83 . 1 1 9 9 LEU HA H 1 4.269 0.004 . 1 . . . A 9 LEU HA . 25525 1 84 . 1 1 9 9 LEU HB2 H 1 1.839 0.004 . 2 . . . A 9 LEU HB2 . 25525 1 85 . 1 1 9 9 LEU HB3 H 1 1.562 0.009 . 2 . . . A 9 LEU HB3 . 25525 1 86 . 1 1 9 9 LEU HG H 1 1.603 0.016 . 1 . . . A 9 LEU HG . 25525 1 87 . 1 1 9 9 LEU HD11 H 1 0.972 0.004 . 1 . . . A 9 LEU HD11 . 25525 1 88 . 1 1 9 9 LEU HD12 H 1 0.972 0.004 . 1 . . . A 9 LEU HD12 . 25525 1 89 . 1 1 9 9 LEU HD13 H 1 0.972 0.004 . 1 . . . A 9 LEU HD13 . 25525 1 90 . 1 1 9 9 LEU HD21 H 1 0.916 0.005 . 1 . . . A 9 LEU HD21 . 25525 1 91 . 1 1 9 9 LEU HD22 H 1 0.916 0.005 . 1 . . . A 9 LEU HD22 . 25525 1 92 . 1 1 9 9 LEU HD23 H 1 0.916 0.005 . 1 . . . A 9 LEU HD23 . 25525 1 93 . 1 1 9 9 LEU CA C 13 56.511 0.100 . 1 . . . A 9 LEU CA . 25525 1 94 . 1 1 9 9 LEU CB C 13 42.422 0.100 . 1 . . . A 9 LEU CB . 25525 1 95 . 1 1 9 9 LEU CG C 13 27.045 0.100 . 1 . . . A 9 LEU CG . 25525 1 96 . 1 1 9 9 LEU CD1 C 13 25.375 0.100 . 1 . . . A 9 LEU CD1 . 25525 1 97 . 1 1 9 9 LEU CD2 C 13 23.485 0.100 . 1 . . . A 9 LEU CD2 . 25525 1 98 . 1 1 9 9 LEU N N 15 119.102 0.100 . 1 . . . A 9 LEU N . 25525 1 99 . 1 1 10 10 MET H H 1 7.828 0.006 . 1 . . . A 10 MET H . 25525 1 100 . 1 1 10 10 MET HA H 1 4.411 0.004 . 1 . . . A 10 MET HA . 25525 1 101 . 1 1 10 10 MET HB2 H 1 2.162 0.004 . 2 . . . A 10 MET HB2 . 25525 1 102 . 1 1 10 10 MET HB3 H 1 2.025 0.004 . 2 . . . A 10 MET HB3 . 25525 1 103 . 1 1 10 10 MET HG2 H 1 2.634 0.012 . 2 . . . A 10 MET HG2 . 25525 1 104 . 1 1 10 10 MET HG3 H 1 2.525 0.011 . 2 . . . A 10 MET HG3 . 25525 1 105 . 1 1 10 10 MET HE1 H 1 2.084 0.010 . 1 . . . A 10 MET HE1 . 25525 1 106 . 1 1 10 10 MET HE2 H 1 2.084 0.010 . 1 . . . A 10 MET HE2 . 25525 1 107 . 1 1 10 10 MET HE3 H 1 2.084 0.010 . 1 . . . A 10 MET HE3 . 25525 1 108 . 1 1 10 10 MET CA C 13 57.859 0.100 . 1 . . . A 10 MET CA . 25525 1 109 . 1 1 10 10 MET CB C 13 33.032 0.100 . 1 . . . A 10 MET CB . 25525 1 110 . 1 1 10 10 MET CG C 13 32.550 0.100 . 1 . . . A 10 MET CG . 25525 1 111 . 1 1 10 10 MET CE C 13 17.049 0.100 . 1 . . . A 10 MET CE . 25525 1 112 . 1 1 10 10 MET N N 15 115.971 0.100 . 1 . . . A 10 MET N . 25525 1 113 . 1 1 11 11 NH2 HN1 H 1 7.206 0.012 . 2 . . . . 11 NH2 HN1 . 25525 1 114 . 1 1 11 11 NH2 HN2 H 1 7.027 0.011 . 2 . . . . 11 NH2 HN2 . 25525 1 115 . 1 1 11 11 NH2 N N 15 105.670 0.100 . 1 . . . . 11 NH2 N . 25525 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 25525 _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 600 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'peak height' _Heteronucl_NOE_list.NOE_ref_val 1000 _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 9 '2D 15N- HET-NOE' . . . 25525 1 stop_ loop_ _Heteronucl_NOE_software.Software_ID _Heteronucl_NOE_software.Software_label _Heteronucl_NOE_software.Method_ID _Heteronucl_NOE_software.Method_label _Heteronucl_NOE_software.Entry_ID _Heteronucl_NOE_software.Heteronucl_NOE_list_ID 2 $XEASY . . 25525 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 ASN N N . . 1 1 2 2 ASN H H . -0.061 0.041 . . . 2 ASN N . 2 ASN H 25525 1 2 . 1 1 3 3 HIS N N . . 1 1 3 3 HIS H H . 0.556 0.010 . . . 3 HIS N . 3 HIS H 25525 1 3 . 1 1 4 4 TRP N N . . 1 1 4 4 TRP H H . 0.412 0.085 . . . 4 TRP N . 4 TRP H 25525 1 4 . 1 1 4 4 TRP NE1 N . . 1 1 4 4 TRP HE1 H . 0.426 0.099 . . . 4 TRP NE1 . 4 TRP HE1 25525 1 5 . 1 1 5 5 ALA N N . . 1 1 5 5 ALA H H . 0.387 0.077 . . . 5 ALA N . 5 ALA H 25525 1 6 . 1 1 6 6 VAL N N . . 1 1 6 6 VAL H H . 0.454 0.083 . . . 6 VAL N . 6 VAL H 25525 1 7 . 1 1 7 7 GLY N N . . 1 1 7 7 GLY H H . 0.504 0.125 . . . 7 GLY N . 7 GLY H 25525 1 8 . 1 1 8 8 HIS N N . . 1 1 8 8 HIS H H . 0.454 0.087 . . . 8 HIS N . 8 HIS H 25525 1 9 . 1 1 9 9 LEU N N . . 1 1 9 9 LEU H H . 0.635 0.095 . . . 9 LEU N . 9 LEU H 25525 1 10 . 1 1 10 10 MET N N . . 1 1 10 10 MET H H . 0.425 0.104 . . . 10 MET N . 10 MET H 25525 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 25525 _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 600 _Heteronucl_T1_list.T1_coherence_type Iz _Heteronucl_T1_list.T1_val_units s-1 _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 7 '2D 15N-T1' . . . 25525 1 stop_ loop_ _Heteronucl_T1_software.Software_ID _Heteronucl_T1_software.Software_label _Heteronucl_T1_software.Method_ID _Heteronucl_T1_software.Method_label _Heteronucl_T1_software.Entry_ID _Heteronucl_T1_software.Heteronucl_T1_list_ID 2 $XEASY . . 25525 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 ASN N N 15 0.725 0.150 . . 2 ASN N 25525 1 2 . 1 1 3 3 HIS N N 15 0.607 0.084 . . 3 HIS N 25525 1 3 . 1 1 4 4 TRP N N 15 0.592 0.180 . . 4 TRP N 25525 1 4 . 1 1 4 4 TRP NE1 N 15 0.681 0.085 . . 4 TRP NE1 25525 1 5 . 1 1 5 5 ALA N N 15 0.777 0.195 . . 5 ALA N 25525 1 6 . 1 1 6 6 VAL N N 15 0.646 0.098 . . 6 VAL N 25525 1 7 . 1 1 7 7 GLY N N 15 0.683 0.190 . . 7 GLY N 25525 1 8 . 1 1 8 8 HIS N N 15 0.588 0.129 . . 8 HIS N 25525 1 9 . 1 1 9 9 LEU N N 15 0.690 0.140 . . 9 LEU N 25525 1 10 . 1 1 10 10 MET N N 15 0.571 0.078 . . 10 MET N 25525 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 25525 _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 methanol _Heteronucl_T2_list.Temp_control_method 'temperature compensation block' _Heteronucl_T2_list.Spectrometer_frequency_1H 600 _Heteronucl_T2_list.T2_coherence_type I(+,-) _Heteronucl_T2_list.T2_val_units s-1 _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 8 '2D 15N-T2' . . . 25525 1 stop_ loop_ _Heteronucl_T2_software.Software_ID _Heteronucl_T2_software.Software_label _Heteronucl_T2_software.Method_ID _Heteronucl_T2_software.Method_label _Heteronucl_T2_software.Entry_ID _Heteronucl_T2_software.Heteronucl_T2_list_ID 2 $XEASY . . 25525 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 ASN N N 15 0.229 0.039 . . . . 2 ASN N 25525 1 2 . 1 1 3 3 HIS N N 15 0.121 0.020 . . . . 3 HIS N 25525 1 3 . 1 1 4 4 TRP N N 15 0.118 0.049 . . . . 4 TRP N 25525 1 4 . 1 1 4 4 TRP NE1 N 15 0.135 0.032 . . . . 4 TRP NE1 25525 1 5 . 1 1 5 5 ALA N N 15 0.079 0.047 . . . . 5 ALA N 25525 1 6 . 1 1 6 6 VAL N N 15 0.085 0.035 . . . . 6 VAL N 25525 1 7 . 1 1 7 7 GLY N N 15 0.100 0.033 . . . . 7 GLY N 25525 1 8 . 1 1 8 8 HIS N N 15 0.084 0.008 . . . . 8 HIS N 25525 1 9 . 1 1 9 9 LEU N N 15 0.126 0.050 . . . . 9 LEU N 25525 1 10 . 1 1 10 10 MET N N 15 0.118 0.006 . . . . 10 MET N 25525 1 stop_ save_