data_15069 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15069 _Entry.Title ; Structure-Activity Analysis of Synthetic Quorum-Sensing Signal Peptides from Streptococcus mutans ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-12-06 _Entry.Accession_date 2006-12-06 _Entry.Last_release_date 2008-07-17 _Entry.Original_release_date 2008-07-17 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 R. Syvitski R. T. . 15069 2 D. Jakeman D. L. . 15069 3 Y. Li Y. . . 15069 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID helix helix 15069 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15069 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 111 15069 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 . . 2008-07-17 2006-12-06 original author . 15069 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2I2H 'BMRB Entry Tracking System' 15069 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 15069 _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 'Structure-Activity Analysis of Quorum-Sensing Signaling Peptides from Streptococcus mutans' _Citation.Status 'in press' _Citation.Type journal _Citation.Journal_abbrev 'J. Bacteriol.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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 R. Syvitski R. T. . 15069 1 2 X. Tian X. . . 15069 1 3 K. Sampara K. . . 15069 1 4 A. Salman A. . . 15069 1 5 S. Lee S. F. . 15069 1 6 D. Jakeman D. L. . 15069 1 7 Y. Li Y. . . 15069 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15069 _Assembly.ID 1 _Assembly.Name TCP3 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 TCP3 1 $signaling_peptide_TCP3 A . yes native no no . . . 15069 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_signaling_peptide_TCP3 _Entity.Sf_category entity _Entity.Sf_framecode signaling_peptide_TCP3 _Entity.Entry_ID 15069 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name signaling_peptide_TCP3 _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 SGTLSTFFRLFNRSFTQAX _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 yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 19 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment 'Competence stimulating peptide' _Entity.Mutation '3 amino acid truncation of WT' _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 2015-11-26 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 no PDB 2I2H . "Nmr Structure Of Tpc3 In Tfe" . . . . . 94.74 19 100.00 100.00 1.38e-01 . . . . 15069 1 2 no EMBL CAL29394 . "competence stimulating peptide [Streptococcus mutans]" . . . . . 94.74 43 100.00 100.00 4.39e-02 . . . . 15069 1 3 no EMBL CAL29395 . "competence stimulating peptide [Streptococcus mutans]" . . . . . 94.74 43 100.00 100.00 4.39e-02 . . . . 15069 1 4 no EMBL CAL29410 . "competence stimulating peptide [Streptococcus mutans]" . . . . . 94.74 43 100.00 100.00 4.39e-02 . . . . 15069 1 5 no GB AAK01544 . "competence stimulating protein precursor [Streptococcus mutans]" . . . . . 94.74 43 100.00 100.00 4.39e-02 . . . . 15069 1 6 no GB EMB66053 . "competence stimulating peptide, precursor [Streptococcus mutans 4SM1]" . . . . . 94.74 43 100.00 100.00 4.39e-02 . . . . 15069 1 7 no GB EMC58679 . "competence stimulating peptide, precursor [Streptococcus mutans R221]" . . . . . 94.74 43 100.00 100.00 4.39e-02 . . . . 15069 1 8 no GB EMP59990 . "competence stimulating peptide [Streptococcus mutans KK23]" . . . . . 94.74 43 100.00 100.00 4.39e-02 . . . . 15069 1 9 no REF WP_002268639 . "competence stimulating peptide, precursor [Streptococcus mutans]" . . . . . 94.74 43 100.00 100.00 4.39e-02 . . . . 15069 1 10 no REF WP_019805784 . "competence protein [Streptococcus mutans]" . . . . . 94.74 46 100.00 100.00 4.25e-02 . . . . 15069 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 . SER . 15069 1 2 . GLY . 15069 1 3 . THR . 15069 1 4 . LEU . 15069 1 5 . SER . 15069 1 6 . THR . 15069 1 7 . PHE . 15069 1 8 . PHE . 15069 1 9 . ARG . 15069 1 10 . LEU . 15069 1 11 . PHE . 15069 1 12 . ASN . 15069 1 13 . ARG . 15069 1 14 . SER . 15069 1 15 . PHE . 15069 1 16 . THR . 15069 1 17 . GLN . 15069 1 18 . ALA . 15069 1 19 . NH2 . 15069 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 . SER 1 1 15069 1 . GLY 2 2 15069 1 . THR 3 3 15069 1 . LEU 4 4 15069 1 . SER 5 5 15069 1 . THR 6 6 15069 1 . PHE 7 7 15069 1 . PHE 8 8 15069 1 . ARG 9 9 15069 1 . LEU 10 10 15069 1 . PHE 11 11 15069 1 . ASN 12 12 15069 1 . ARG 13 13 15069 1 . SER 14 14 15069 1 . PHE 15 15 15069 1 . THR 16 16 15069 1 . GLN 17 17 15069 1 . ALA 18 18 15069 1 . NH2 19 19 15069 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 15069 _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 $signaling_peptide_TCP3 . 1309 organism . 'Streptococcus mutans' 'Streptococcus mutans' . . Bacteria . Streptococcus mutans . . . . . . . . . . . . . . . . . . . . . 15069 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 15069 _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 $signaling_peptide_TCP3 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15069 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 15069 _Chem_comp.ID NH2 _Chem_comp.Provenance . _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-10-14 _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 . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 . _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 ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Oct 5 09:25:49 2011 ; _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 15069 NH2 N SMILES ACDLabs 10.04 15069 NH2 [NH2] SMILES CACTVS 3.341 15069 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 15069 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 15069 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 15069 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 15069 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 15069 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 15069 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 0 . . . . no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 15069 NH2 HN1 . HN1 . . H . . N 0 . . . . no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 15069 NH2 HN2 . HN2 . . H . . N 0 . . . . no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 15069 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 . 15069 NH2 2 . SING N HN2 no N 2 . 15069 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15069 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '2mM peptide, 100% TFE' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% TFE' _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 'signaling peptide TCP3' none . . 1 $signaling_peptide_TCP3 . . 2 . . mM . . . . 15069 1 2 TFE none . . . . . . 100 . . % . . . . 15069 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 15069 _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 pressure 1 . atm 15069 1 temperature 298 . K 15069 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 15069 _Software.ID 1 _Software.Name X-PLOR _Software.Version 3.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger A.T. et al.' . . 15069 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 15069 1 stop_ save_ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 15069 _Software.ID 2 _Software.Name xwinnmr _Software.Version 2.6 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bruker . . 15069 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 15069 2 stop_ save_ save_Sparky _Software.Sf_category software _Software.Sf_framecode Sparky _Software.Entry_ID 15069 _Software.ID 3 _Software.Name SPARKY _Software.Version 3.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'T Goddard' . . 15069 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 15069 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 15069 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_500 _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode 500 _NMR_spectrometer_list.Entry_ID 15069 _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 . 500 . . . 15069 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 15069 _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 '150ms TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15069 1 2 '250ms NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15069 1 3 DOSY no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15069 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 15069 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . 1 $citations . . 1 $citations 15069 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 15069 _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 '150ms TOCSY' . . . 15069 1 2 '250ms NOESY' . . . 15069 1 3 DOSY . . . 15069 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 GLY H H 1 7.748 0.000 . 1 . . . . 2 G HN . 15069 1 2 . 1 1 2 2 GLY HA2 H 1 3.825 0.002 . 2 . . . . 2 G HA2 . 15069 1 3 . 1 1 2 2 GLY HA3 H 1 4.135 0.001 . 2 . . . . 2 G HA3 . 15069 1 4 . 1 1 3 3 THR H H 1 7.775 0.002 . 1 . . . . 3 T HN . 15069 1 5 . 1 1 3 3 THR HA H 1 4.290 0.004 . 1 . . . . 3 T HA . 15069 1 6 . 1 1 3 3 THR HB H 1 4.045 0.004 . 1 . . . . 3 T HB . 15069 1 7 . 1 1 3 3 THR HG21 H 1 1.288 0.004 . 1 . . . . 3 T HG2 . 15069 1 8 . 1 1 3 3 THR HG22 H 1 1.288 0.004 . 1 . . . . 3 T HG2 . 15069 1 9 . 1 1 3 3 THR HG23 H 1 1.288 0.004 . 1 . . . . 3 T HG2 . 15069 1 10 . 1 1 4 4 LEU H H 1 7.831 0.003 . 1 . . . . 4 L HN . 15069 1 11 . 1 1 4 4 LEU HA H 1 4.322 0.009 . 1 . . . . 4 L HA . 15069 1 12 . 1 1 4 4 LEU HB2 H 1 1.712 0.005 . 2 . . . . 4 L HB2 . 15069 1 13 . 1 1 4 4 LEU HB3 H 1 1.741 0.005 . 2 . . . . 4 L HB3 . 15069 1 14 . 1 1 4 4 LEU HD11 H 1 1.010 0.005 . 1 . . . . 4 L HD1 . 15069 1 15 . 1 1 4 4 LEU HD12 H 1 1.010 0.005 . 1 . . . . 4 L HD1 . 15069 1 16 . 1 1 4 4 LEU HD13 H 1 1.010 0.005 . 1 . . . . 4 L HD1 . 15069 1 17 . 1 1 4 4 LEU HD21 H 1 0.951 0.004 . 1 . . . . 4 L HD2 . 15069 1 18 . 1 1 4 4 LEU HD22 H 1 0.951 0.004 . 1 . . . . 4 L HD2 . 15069 1 19 . 1 1 4 4 LEU HD23 H 1 0.951 0.004 . 1 . . . . 4 L HD2 . 15069 1 20 . 1 1 5 5 SER H H 1 7.602 0.003 . 1 . . . . 5 S HN . 15069 1 21 . 1 1 5 5 SER HA H 1 4.367 0.005 . 1 . . . . 5 S HA . 15069 1 22 . 1 1 5 5 SER HB2 H 1 3.959 0.003 . 2 . . . . 5 S HB2 . 15069 1 23 . 1 1 5 5 SER HB3 H 1 3.991 0.003 . 2 . . . . 5 S HB3 . 15069 1 24 . 1 1 6 6 THR H H 1 7.773 0.003 . 1 . . . . 6 T HN . 15069 1 25 . 1 1 6 6 THR HA H 1 4.283 0.006 . 1 . . . . 6 T HA . 15069 1 26 . 1 1 6 6 THR HB H 1 3.984 0.002 . 1 . . . . 6 T HB . 15069 1 27 . 1 1 6 6 THR HG21 H 1 1.285 0.005 . 1 . . . . 6 T HG2 . 15069 1 28 . 1 1 6 6 THR HG22 H 1 1.285 0.005 . 1 . . . . 6 T HG2 . 15069 1 29 . 1 1 6 6 THR HG23 H 1 1.285 0.005 . 1 . . . . 6 T HG2 . 15069 1 30 . 1 1 7 7 PHE H H 1 7.953 0.005 . 1 . . . . 7 F HN . 15069 1 31 . 1 1 7 7 PHE HA H 1 4.285 0.004 . 1 . . . . 7 F HA . 15069 1 32 . 1 1 7 7 PHE HB2 H 1 3.243 0.008 . 1 . . . . 7 F HB2 . 15069 1 33 . 1 1 7 7 PHE HB3 H 1 3.243 0.008 . 1 . . . . 7 F HB3 . 15069 1 34 . 1 1 7 7 PHE HD1 H 1 7.116 0.004 . 1 . . . . 7 F HD . 15069 1 35 . 1 1 7 7 PHE HD2 H 1 7.116 0.004 . 1 . . . . 7 F HD . 15069 1 36 . 1 1 7 7 PHE HE1 H 1 7.195 0.002 . 1 . . . . 7 F HE . 15069 1 37 . 1 1 7 7 PHE HE2 H 1 7.195 0.002 . 1 . . . . 7 F HE . 15069 1 38 . 1 1 8 8 PHE H H 1 8.429 0.003 . 1 . . . . 8 F HN . 15069 1 39 . 1 1 8 8 PHE HA H 1 4.281 0.002 . 1 . . . . 8 F HA . 15069 1 40 . 1 1 8 8 PHE HB2 H 1 3.289 0.005 . 1 . . . . 8 F HB2 . 15069 1 41 . 1 1 8 8 PHE HB3 H 1 3.289 0.005 . 1 . . . . 8 F HB3 . 15069 1 42 . 1 1 8 8 PHE HD1 H 1 7.274 0.003 . 1 . . . . 8 F HD . 15069 1 43 . 1 1 8 8 PHE HD2 H 1 7.274 0.003 . 1 . . . . 8 F HD . 15069 1 44 . 1 1 8 8 PHE HE1 H 1 7.362 0.003 . 1 . . . . 8 F HE . 15069 1 45 . 1 1 8 8 PHE HE2 H 1 7.362 0.003 . 1 . . . . 8 F HE . 15069 1 46 . 1 1 9 9 ARG H H 1 8.049 0.003 . 1 . . . . 9 R HN . 15069 1 47 . 1 1 9 9 ARG HA H 1 4.108 0.002 . 1 . . . . 9 R HA . 15069 1 48 . 1 1 9 9 ARG HB2 H 1 1.998 0.009 . 2 . . . . 9 R HB2 . 15069 1 49 . 1 1 9 9 ARG HB3 H 1 2.129 0.004 . 2 . . . . 9 R HB3 . 15069 1 50 . 1 1 9 9 ARG HG2 H 1 1.770 0.005 . 1 . . . . 9 R HG . 15069 1 51 . 1 1 9 9 ARG HG3 H 1 1.770 0.005 . 1 . . . . 9 R HG . 15069 1 52 . 1 1 9 9 ARG HD2 H 1 3.263 0.005 . 1 . . . . 9 R HD . 15069 1 53 . 1 1 9 9 ARG HD3 H 1 3.263 0.005 . 1 . . . . 9 R HD . 15069 1 54 . 1 1 10 10 LEU H H 1 8.256 0.002 . 1 . . . . 10 L HN . 15069 1 55 . 1 1 10 10 LEU HA H 1 4.120 0.007 . 1 . . . . 10 L HA . 15069 1 56 . 1 1 10 10 LEU HB2 H 1 1.802 0.007 . 2 . . . . 10 L HB2 . 15069 1 57 . 1 1 10 10 LEU HB3 H 1 1.868 0.006 . 2 . . . . 10 L HB3 . 15069 1 58 . 1 1 10 10 LEU HG H 1 1.514 0.003 . 1 . . . . 10 L HG . 15069 1 59 . 1 1 10 10 LEU HD11 H 1 0.872 0.004 . 1 . . . . 10 L HD1 . 15069 1 60 . 1 1 10 10 LEU HD12 H 1 0.872 0.004 . 1 . . . . 10 L HD1 . 15069 1 61 . 1 1 10 10 LEU HD13 H 1 0.872 0.004 . 1 . . . . 10 L HD1 . 15069 1 62 . 1 1 10 10 LEU HD21 H 1 0.905 0.005 . 1 . . . . 10 L HD2 . 15069 1 63 . 1 1 10 10 LEU HD22 H 1 0.905 0.005 . 1 . . . . 10 L HD2 . 15069 1 64 . 1 1 10 10 LEU HD23 H 1 0.905 0.005 . 1 . . . . 10 L HD2 . 15069 1 65 . 1 1 11 11 PHE H H 1 8.930 0.004 . 1 . . . . 11 F HN . 15069 1 66 . 1 1 11 11 PHE HA H 1 4.143 0.004 . 1 . . . . 11 F HA . 15069 1 67 . 1 1 11 11 PHE HB2 H 1 2.789 0.006 . 2 . . . . 11 F HB2 . 15069 1 68 . 1 1 11 11 PHE HB3 H 1 2.935 0.003 . 2 . . . . 11 F HB3 . 15069 1 69 . 1 1 11 11 PHE HD1 H 1 7.102 0.004 . 1 . . . . 11 F HD . 15069 1 70 . 1 1 11 11 PHE HD2 H 1 7.102 0.004 . 1 . . . . 11 F HD . 15069 1 71 . 1 1 11 11 PHE HE1 H 1 7.246 0.007 . 1 . . . . 11 F HE . 15069 1 72 . 1 1 11 11 PHE HE2 H 1 7.246 0.007 . 1 . . . . 11 F HE . 15069 1 73 . 1 1 12 12 ASN H H 1 8.043 0.005 . 1 . . . . 12 N HN . 15069 1 74 . 1 1 12 12 ASN HA H 1 4.492 0.004 . 1 . . . . 12 N HA . 15069 1 75 . 1 1 12 12 ASN HB2 H 1 2.735 0.003 . 2 . . . . 12 N HB2 . 15069 1 76 . 1 1 12 12 ASN HB3 H 1 2.674 0.009 . 2 . . . . 12 N HB3 . 15069 1 77 . 1 1 13 13 ARG H H 1 8.108 0.005 . 1 . . . . 13 R HN . 15069 1 78 . 1 1 13 13 ARG HA H 1 4.135 0.003 . 1 . . . . 13 R HA . 15069 1 79 . 1 1 13 13 ARG HB2 H 1 1.946 0.004 . 2 . . . . 13 R HB2 . 15069 1 80 . 1 1 13 13 ARG HB3 H 1 1.985 0.009 . 2 . . . . 13 R HB3 . 15069 1 81 . 1 1 13 13 ARG HG2 H 1 1.738 0.002 . 1 . . . . 13 R HG . 15069 1 82 . 1 1 13 13 ARG HG3 H 1 1.738 0.002 . 1 . . . . 13 R HG . 15069 1 83 . 1 1 14 14 SER H H 1 7.913 0.004 . 1 . . . . 14 S HN . 15069 1 84 . 1 1 14 14 SER HA H 1 4.177 0.004 . 1 . . . . 14 S HA . 15069 1 85 . 1 1 14 14 SER HB2 H 1 3.713 0.005 . 2 . . . . 14 S HB2 . 15069 1 86 . 1 1 14 14 SER HB3 H 1 3.792 0.007 . 2 . . . . 14 S HB3 . 15069 1 87 . 1 1 15 15 PHE H H 1 7.713 0.004 . 1 . . . . 15 F HN . 15069 1 88 . 1 1 15 15 PHE HA H 1 4.561 0.005 . 1 . . . . 15 F HA . 15069 1 89 . 1 1 15 15 PHE HB2 H 1 2.910 0.005 . 2 . . . . 15 F HB2 . 15069 1 90 . 1 1 15 15 PHE HB3 H 1 3.105 0.003 . 2 . . . . 15 F HB3 . 15069 1 91 . 1 1 15 15 PHE HD1 H 1 7.141 0.002 . 1 . . . . 15 F HD . 15069 1 92 . 1 1 15 15 PHE HD2 H 1 7.141 0.002 . 1 . . . . 15 F HD . 15069 1 93 . 1 1 15 15 PHE HE1 H 1 7.202 0.003 . 1 . . . . 15 F HE . 15069 1 94 . 1 1 15 15 PHE HE2 H 1 7.202 0.003 . 1 . . . . 15 F HE . 15069 1 95 . 1 1 16 16 THR H H 1 7.670 0.006 . 1 . . . . 16 T HN . 15069 1 96 . 1 1 16 16 THR HA H 1 4.407 0.006 . 1 . . . . 16 T HA . 15069 1 97 . 1 1 16 16 THR HB H 1 4.377 0.009 . 1 . . . . 16 T HB . 15069 1 98 . 1 1 16 16 THR HG21 H 1 1.276 0.003 . 1 . . . . 16 T HG2 . 15069 1 99 . 1 1 16 16 THR HG22 H 1 1.276 0.003 . 1 . . . . 16 T HG2 . 15069 1 100 . 1 1 16 16 THR HG23 H 1 1.276 0.003 . 1 . . . . 16 T HG2 . 15069 1 101 . 1 1 17 17 GLN H H 1 7.716 0.005 . 1 . . . . 17 Q HN . 15069 1 102 . 1 1 17 17 GLN HA H 1 4.130 0.004 . 1 . . . . 17 Q HA . 15069 1 103 . 1 1 17 17 GLN HB2 H 1 1.721 0.002 . 2 . . . . 17 Q HB2 . 15069 1 104 . 1 1 17 17 GLN HB3 H 1 1.965 0.002 . 2 . . . . 17 Q HB3 . 15069 1 105 . 1 1 17 17 GLN HG2 H 1 3.142 0.001 . 2 . . . . 17 Q HG2 . 15069 1 106 . 1 1 17 17 GLN HG3 H 1 3.189 0.001 . 2 . . . . 17 Q HG3 . 15069 1 107 . 1 1 18 18 ALA H H 1 7.671 0.006 . 1 . . . . 18 A HN . 15069 1 108 . 1 1 18 18 ALA HA H 1 4.457 0.000 . 1 . . . . 18 A HA . 15069 1 109 . 1 1 18 18 ALA HB1 H 1 1.408 0.004 . 1 . . . . 18 A HB . 15069 1 110 . 1 1 18 18 ALA HB2 H 1 1.408 0.004 . 1 . . . . 18 A HB . 15069 1 111 . 1 1 18 18 ALA HB3 H 1 1.408 0.004 . 1 . . . . 18 A HB . 15069 1 stop_ save_