data_25522 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25522 _Entry.Title ; NMR structure of Neuromedin C in 40% TFE ; _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 3.1.1.81 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details 'This entry describes the solution structure of Neuromedin C in presence of 40% TFE' _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 Miquel Adrover . . . 25522 2 Pilar Sanchis . . . 25522 3 Bartolome Vilanova . . . 25522 4 Kris Pauwels . . . 25522 5 Gabriel Martorell . . . 25522 6 'Juan Jesus' Perez . . . 25522 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' . 25522 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Feeding regulation' . 25522 'Growth and differentiation of human tumors' . 25522 Neuropeptide . 25522 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25522 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 33 25522 '15N chemical shifts' 11 25522 '1H chemical shifts' 68 25522 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 . 25522 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25519 'Neuromedin C in aqueous solutions' 25522 BMRB 25520 'Neuromedin C in 10% TFE' 25522 BMRB 25521 'Neuromedin C in 25% TFE' 25522 BMRB 25523 'Neuromedin C in 60% TFE' 25522 BMRB 25524 'Neuromedin C in 90% TFE' 25522 BMRB 25525 'Neuromedin C in presence of SDS micelles' 25522 PDB 1C98 'SOLUTION STRUCTURE OF NEUROMEDIN B' 25522 PDB 1C9A 'SOLUTION STRUCTURE OF NEUROMEDIN B' 25522 PDB 2N0E 'BMRB Entry Tracking System' 25522 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25522 _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.Entry_ID _Citation_author.Citation_ID 1 Miquel Adrover . . . 25522 1 2 Pilar Sanchis . . . 25522 1 3 Bartolome Vilanova . . . 25522 1 4 Kris Pauwels . . . 25522 1 5 Gabriel Martorell . . . 25522 1 6 J. Perez . . . 25522 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25522 _Assembly.ID 1 _Assembly.Name 'Neuromedin C in 40% TFE' _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 . . . 25522 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25522 _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_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.' 25522 1 'Mediates on neurotransmission and neuromodulation.' 25522 1 'Plays a central role in regulation of the neuroendocrine and autonomic systems' 25522 1 'Regulate growth and/or differentiation of different human tumors.' 25522 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 . 25522 1 2 . ASN . 25522 1 3 . HIS . 25522 1 4 . TRP . 25522 1 5 . ALA . 25522 1 6 . VAL . 25522 1 7 . GLY . 25522 1 8 . HIS . 25522 1 9 . LEU . 25522 1 10 . MET . 25522 1 11 . NH2 . 25522 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 25522 1 . ASN 2 2 25522 1 . HIS 3 3 25522 1 . TRP 4 4 25522 1 . ALA 5 5 25522 1 . VAL 6 6 25522 1 . GLY 7 7 25522 1 . HIS 8 8 25522 1 . LEU 9 9 25522 1 . MET 10 10 25522 1 . NH2 11 11 25522 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 25522 _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 . . . . . . . . . . . . . 25522 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 25522 _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' 25522 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 25522 _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 25522 NH2 N SMILES ACDLabs 10.04 25522 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 25522 NH2 [NH2] SMILES CACTVS 3.341 25522 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 25522 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 25522 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25522 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 25522 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25522 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 . 25522 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 25522 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 25522 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 . 25522 NH2 2 . SING N HN2 no N 2 . 25522 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25522 _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 40% TFE' _Sample.Aggregate_sample_number . _Sample.Solvent_system trifluoroethanol/water _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 . . . 25522 1 2 'sodium acetate' 'natural abundance' . . . . . . 10 . . mM 0.1 . . . 25522 1 3 DSS 'natural abundance' . . . . . . 1.6 . . mM 0.1 . . . 25522 1 4 TFE '[U-99% 2H]' . . . . . . 40 . . % 0.5 . . . 25522 1 5 D2O '[U-100% 2H]' . . . . . . 10 . . % 1 . . . 25522 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 25522 _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 25522 1 pH 4.0 . pH 25522 1 pressure 1 . atm 25522 1 temperature 273 . K 25522 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25522 _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' . . 25522 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25522 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 25522 _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.' . . 25522 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25522 2 'peak picking' 25522 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25522 _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' . . 25522 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 25522 3 refinement 25522 3 'structure solution' 25522 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 25522 _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 25522 _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.' . . 25522 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 25522 _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 . . . . . . . . . . . . . . . . 25522 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25522 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25522 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25522 1 5 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25522 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 25522 _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 DSS 'methyl carbons' . . . . ppm 0 internal direct 1.0 . . . . . . . . . 25522 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . . . . . 25522 1 N 15 water protons . . . . ppm 0 internal indirect 0.101329118 . . . . . . . . . 25522 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 25522 _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' . . . 25522 1 3 '2D 1H-15N HSQC' . . . 25522 1 4 '2D 1H-13C HSQC' . . . 25522 1 5 '2D 1H-13C HSQC aromatic' . . . 25522 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 . . 25522 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 3.853 0.010 . 2 . . . A 1 GLY HA2 . 25522 1 2 . 1 1 1 1 GLY HA3 H 1 3.853 0.010 . 2 . . . A 1 GLY HA3 . 25522 1 3 . 1 1 1 1 GLY CA C 13 44.215 0.100 . 1 . . . A 1 GLY CA . 25522 1 4 . 1 1 2 2 ASN HA H 1 4.809 0.011 . 1 . . . A 2 ASN HA . 25522 1 5 . 1 1 2 2 ASN HB2 H 1 2.728 0.003 . 2 . . . A 2 ASN HB2 . 25522 1 6 . 1 1 2 2 ASN HB3 H 1 2.728 0.003 . 2 . . . A 2 ASN HB3 . 25522 1 7 . 1 1 2 2 ASN HD21 H 1 7.509 0.001 . 2 . . . A 2 ASN HD21 . 25522 1 8 . 1 1 2 2 ASN HD22 H 1 6.774 0.001 . 2 . . . A 2 ASN HD22 . 25522 1 9 . 1 1 2 2 ASN CB C 13 39.763 0.100 . 1 . . . A 2 ASN CB . 25522 1 10 . 1 1 2 2 ASN ND2 N 15 111.629 0.100 . 1 . . . A 2 ASN ND2 . 25522 1 11 . 1 1 3 3 HIS H H 1 8.536 0.011 . 1 . . . A 3 HIS H . 25522 1 12 . 1 1 3 3 HIS HA H 1 4.555 0.029 . 1 . . . A 3 HIS HA . 25522 1 13 . 1 1 3 3 HIS HB2 H 1 3.145 0.003 . 2 . . . A 3 HIS HB2 . 25522 1 14 . 1 1 3 3 HIS HB3 H 1 3.145 0.003 . 2 . . . A 3 HIS HB3 . 25522 1 15 . 1 1 3 3 HIS HD2 H 1 7.051 0.002 . 1 . . . A 3 HIS HD2 . 25522 1 16 . 1 1 3 3 HIS HE1 H 1 8.088 0.011 . 1 . . . A 3 HIS HE1 . 25522 1 17 . 1 1 3 3 HIS CA C 13 57.812 0.100 . 1 . . . A 3 HIS CA . 25522 1 18 . 1 1 3 3 HIS CB C 13 30.234 0.100 . 1 . . . A 3 HIS CB . 25522 1 19 . 1 1 3 3 HIS CD2 C 13 120.450 0.100 . 1 . . . A 3 HIS CD2 . 25522 1 20 . 1 1 3 3 HIS CE1 C 13 138.009 0.100 . 1 . . . A 3 HIS CE1 . 25522 1 21 . 1 1 3 3 HIS N N 15 119.993 0.100 . 1 . . . A 3 HIS N . 25522 1 22 . 1 1 4 4 TRP H H 1 8.051 0.014 . 1 . . . A 4 TRP H . 25522 1 23 . 1 1 4 4 TRP HA H 1 4.567 0.014 . 1 . . . A 4 TRP HA . 25522 1 24 . 1 1 4 4 TRP HB2 H 1 3.330 0.006 . 2 . . . A 4 TRP HB2 . 25522 1 25 . 1 1 4 4 TRP HB3 H 1 3.330 0.006 . 2 . . . A 4 TRP HB3 . 25522 1 26 . 1 1 4 4 TRP HD1 H 1 7.237 0.012 . 1 . . . A 4 TRP HD1 . 25522 1 27 . 1 1 4 4 TRP HE1 H 1 9.974 0.004 . 1 . . . A 4 TRP HE1 . 25522 1 28 . 1 1 4 4 TRP HE3 H 1 7.563 0.012 . 1 . . . A 4 TRP HE3 . 25522 1 29 . 1 1 4 4 TRP HZ2 H 1 7.450 0.005 . 1 . . . A 4 TRP HZ2 . 25522 1 30 . 1 1 4 4 TRP HZ3 H 1 7.139 0.013 . 1 . . . A 4 TRP HZ3 . 25522 1 31 . 1 1 4 4 TRP HH2 H 1 7.221 0.014 . 1 . . . A 4 TRP HH2 . 25522 1 32 . 1 1 4 4 TRP CA C 13 59.350 0.100 . 1 . . . A 4 TRP CA . 25522 1 33 . 1 1 4 4 TRP CB C 13 30.085 0.100 . 1 . . . A 4 TRP CB . 25522 1 34 . 1 1 4 4 TRP CD1 C 13 127.852 0.100 . 1 . . . A 4 TRP CD1 . 25522 1 35 . 1 1 4 4 TRP CE3 C 13 121.507 0.100 . 1 . . . A 4 TRP CE3 . 25522 1 36 . 1 1 4 4 TRP CZ2 C 13 115.392 0.100 . 1 . . . A 4 TRP CZ2 . 25522 1 37 . 1 1 4 4 TRP CZ3 C 13 122.840 0.100 . 1 . . . A 4 TRP CZ3 . 25522 1 38 . 1 1 4 4 TRP CH2 C 13 125.507 0.100 . 1 . . . A 4 TRP CH2 . 25522 1 39 . 1 1 4 4 TRP N N 15 121.459 0.100 . 1 . . . A 4 TRP N . 25522 1 40 . 1 1 4 4 TRP NE1 N 15 128.468 0.100 . 1 . . . A 4 TRP NE1 . 25522 1 41 . 1 1 5 5 ALA H H 1 8.203 0.012 . 1 . . . A 5 ALA H . 25522 1 42 . 1 1 5 5 ALA HA H 1 4.217 0.004 . 1 . . . A 5 ALA HA . 25522 1 43 . 1 1 5 5 ALA HB1 H 1 1.365 0.004 . 1 . . . A 5 ALA HB1 . 25522 1 44 . 1 1 5 5 ALA HB2 H 1 1.365 0.004 . 1 . . . A 5 ALA HB2 . 25522 1 45 . 1 1 5 5 ALA HB3 H 1 1.365 0.004 . 1 . . . A 5 ALA HB3 . 25522 1 46 . 1 1 5 5 ALA CA C 13 54.560 0.100 . 1 . . . A 5 ALA CA . 25522 1 47 . 1 1 5 5 ALA CB C 13 19.436 0.100 . 1 . . . A 5 ALA CB . 25522 1 48 . 1 1 5 5 ALA N N 15 124.148 0.100 . 1 . . . A 5 ALA N . 25522 1 49 . 1 1 6 6 VAL H H 1 7.745 0.014 . 1 . . . A 6 VAL H . 25522 1 50 . 1 1 6 6 VAL HA H 1 3.895 0.008 . 1 . . . A 6 VAL HA . 25522 1 51 . 1 1 6 6 VAL HB H 1 2.091 0.014 . 1 . . . A 6 VAL HB . 25522 1 52 . 1 1 6 6 VAL HG11 H 1 1.001 0.006 . 1 . . . A 6 VAL HG11 . 25522 1 53 . 1 1 6 6 VAL HG12 H 1 1.001 0.006 . 1 . . . A 6 VAL HG12 . 25522 1 54 . 1 1 6 6 VAL HG13 H 1 1.001 0.006 . 1 . . . A 6 VAL HG13 . 25522 1 55 . 1 1 6 6 VAL HG21 H 1 0.962 0.009 . 1 . . . A 6 VAL HG21 . 25522 1 56 . 1 1 6 6 VAL HG22 H 1 0.962 0.009 . 1 . . . A 6 VAL HG22 . 25522 1 57 . 1 1 6 6 VAL HG23 H 1 0.962 0.009 . 1 . . . A 6 VAL HG23 . 25522 1 58 . 1 1 6 6 VAL CA C 13 65.163 0.100 . 1 . . . A 6 VAL CA . 25522 1 59 . 1 1 6 6 VAL CB C 13 33.026 0.100 . 1 . . . A 6 VAL CB . 25522 1 60 . 1 1 6 6 VAL CG1 C 13 21.703 0.100 . 1 . . . A 6 VAL CG1 . 25522 1 61 . 1 1 6 6 VAL CG2 C 13 21.502 0.100 . 1 . . . A 6 VAL CG2 . 25522 1 62 . 1 1 6 6 VAL N N 15 117.521 0.100 . 1 . . . A 6 VAL N . 25522 1 63 . 1 1 7 7 GLY H H 1 8.205 0.013 . 1 . . . A 7 GLY H . 25522 1 64 . 1 1 7 7 GLY HA2 H 1 3.878 0.009 . 2 . . . A 7 GLY HA2 . 25522 1 65 . 1 1 7 7 GLY HA3 H 1 3.878 0.009 . 2 . . . A 7 GLY HA3 . 25522 1 66 . 1 1 7 7 GLY CA C 13 46.727 0.100 . 1 . . . A 7 GLY CA . 25522 1 67 . 1 1 7 7 GLY N N 15 108.804 0.100 . 1 . . . A 7 GLY N . 25522 1 68 . 1 1 8 8 HIS H H 1 8.010 0.012 . 1 . . . A 8 HIS H . 25522 1 69 . 1 1 8 8 HIS HA H 1 4.572 0.004 . 1 . . . A 8 HIS HA . 25522 1 70 . 1 1 8 8 HIS HB2 H 1 3.219 0.013 . 2 . . . A 8 HIS HB2 . 25522 1 71 . 1 1 8 8 HIS HB3 H 1 3.044 0.006 . 2 . . . A 8 HIS HB3 . 25522 1 72 . 1 1 8 8 HIS HD2 H 1 7.159 0.012 . 1 . . . A 8 HIS HD2 . 25522 1 73 . 1 1 8 8 HIS HE1 H 1 8.125 0.011 . 1 . . . A 8 HIS HE1 . 25522 1 74 . 1 1 8 8 HIS CA C 13 57.812 0.100 . 1 . . . A 8 HIS CA . 25522 1 75 . 1 1 8 8 HIS CB C 13 29.815 0.106 . 1 . . . A 8 HIS CB . 25522 1 76 . 1 1 8 8 HIS CD2 C 13 120.771 0.100 . 1 . . . A 8 HIS CD2 . 25522 1 77 . 1 1 8 8 HIS CE1 C 13 137.258 0.100 . 1 . . . A 8 HIS CE1 . 25522 1 78 . 1 1 8 8 HIS N N 15 117.250 0.100 . 1 . . . A 8 HIS N . 25522 1 79 . 1 1 9 9 LEU H H 1 8.099 0.012 . 1 . . . A 9 LEU H . 25522 1 80 . 1 1 9 9 LEU HA H 1 4.317 0.005 . 1 . . . A 9 LEU HA . 25522 1 81 . 1 1 9 9 LEU HB2 H 1 1.766 0.011 . 2 . . . A 9 LEU HB2 . 25522 1 82 . 1 1 9 9 LEU HB3 H 1 1.632 0.012 . 2 . . . A 9 LEU HB3 . 25522 1 83 . 1 1 9 9 LEU HG H 1 1.638 0.012 . 1 . . . A 9 LEU HG . 25522 1 84 . 1 1 9 9 LEU HD11 H 1 0.936 0.014 . 1 . . . A 9 LEU HD11 . 25522 1 85 . 1 1 9 9 LEU HD12 H 1 0.936 0.014 . 1 . . . A 9 LEU HD12 . 25522 1 86 . 1 1 9 9 LEU HD13 H 1 0.936 0.014 . 1 . . . A 9 LEU HD13 . 25522 1 87 . 1 1 9 9 LEU HD21 H 1 0.899 0.012 . 1 . . . A 9 LEU HD21 . 25522 1 88 . 1 1 9 9 LEU HD22 H 1 0.899 0.012 . 1 . . . A 9 LEU HD22 . 25522 1 89 . 1 1 9 9 LEU HD23 H 1 0.899 0.012 . 1 . . . A 9 LEU HD23 . 25522 1 90 . 1 1 9 9 LEU CA C 13 56.899 0.100 . 1 . . . A 9 LEU CA . 25522 1 91 . 1 1 9 9 LEU CB C 13 43.239 0.100 . 1 . . . A 9 LEU CB . 25522 1 92 . 1 1 9 9 LEU CG C 13 27.781 0.100 . 1 . . . A 9 LEU CG . 25522 1 93 . 1 1 9 9 LEU CD1 C 13 25.244 0.100 . 1 . . . A 9 LEU CD1 . 25522 1 94 . 1 1 9 9 LEU CD2 C 13 23.621 0.100 . 1 . . . A 9 LEU CD2 . 25522 1 95 . 1 1 9 9 LEU N N 15 121.323 0.100 . 1 . . . A 9 LEU N . 25522 1 96 . 1 1 10 10 MET H H 1 8.046 0.011 . 1 . . . A 10 MET H . 25522 1 97 . 1 1 10 10 MET HA H 1 4.462 0.012 . 1 . . . A 10 MET HA . 25522 1 98 . 1 1 10 10 MET HB2 H 1 2.157 0.011 . 2 . . . A 10 MET HB2 . 25522 1 99 . 1 1 10 10 MET HB3 H 1 2.055 0.013 . 2 . . . A 10 MET HB3 . 25522 1 100 . 1 1 10 10 MET HG2 H 1 2.637 0.014 . 2 . . . A 10 MET HG2 . 25522 1 101 . 1 1 10 10 MET HG3 H 1 2.525 0.013 . 2 . . . A 10 MET HG3 . 25522 1 102 . 1 1 10 10 MET HE1 H 1 2.075 0.008 . 1 . . . A 10 MET HE1 . 25522 1 103 . 1 1 10 10 MET HE2 H 1 2.075 0.008 . 1 . . . A 10 MET HE2 . 25522 1 104 . 1 1 10 10 MET HE3 H 1 2.075 0.008 . 1 . . . A 10 MET HE3 . 25522 1 105 . 1 1 10 10 MET CA C 13 56.247 0.100 . 1 . . . A 10 MET CA . 25522 1 106 . 1 1 10 10 MET CB C 13 33.768 0.100 . 1 . . . A 10 MET CB . 25522 1 107 . 1 1 10 10 MET CG C 13 32.974 0.104 . 1 . . . A 10 MET CG . 25522 1 108 . 1 1 10 10 MET CE C 13 17.182 0.100 . 1 . . . A 10 MET CE . 25522 1 109 . 1 1 10 10 MET N N 15 118.635 0.100 . 1 . . . A 10 MET N . 25522 1 110 . 1 1 11 11 NH2 HN1 H 1 7.270 0.011 . 2 . . . . 11 NH2 HN1 . 25522 1 111 . 1 1 11 11 NH2 HN2 H 1 6.980 0.011 . 2 . . . . 11 NH2 HN2 . 25522 1 112 . 1 1 11 11 NH2 N N 15 105.898 0.108 . 1 . . . . 11 NH2 N . 25522 1 stop_ save_