data_15050 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15050 _Entry.Title ; piscidin solution structure in presence of DPC micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-11-22 _Entry.Accession_date 2006-11-22 _Entry.Last_release_date 2015-11-16 _Entry.Original_release_date 2015-11-16 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _Entry.Original_NMR_STAR_version 3.1.1.81 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'NMR_star and NMR-derived constraints' _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 Sylvie Campagna . . . 15050 2 Nathalie Saint . . . 15050 3 Gerard Molle . . . 15050 4 Andre Aumelas . . . 15050 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Centre de Biochimie Structurale - CNRS-INSERM' . 15050 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15050 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 160 15050 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 . . 2015-11-16 . original BMRB . 15050 stop_ save_ ############### # Citations # ############### save_citation-1 _Citation.Sf_category citations _Citation.Sf_framecode citation-1 _Citation.Entry_ID 15050 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17253775 _Citation.Full_citation . _Citation.Title ; Structure and mechanism of action of the antimicrobial peptide piscidin ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 46 _Citation.Journal_issue 7 _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 1771 _Citation.Page_last 1778 _Citation.Year 2007 _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 Sylvie Campagna . . . 15050 1 2 Nathalie Saint . . . 15050 1 3 Gerard Molle . . . 15050 1 4 Andre Aumelas . . . 15050 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'DPC micelles' 15050 1 NMR 15050 1 alpha-helix 15050 1 'antimicrobial peptide' 15050 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15050 _Assembly.ID 1 _Assembly.Name piscidin _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 piscidin-1 1 $piscidin-1 A . yes native no no . . . 15050 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_piscidin-1 _Entity.Sf_category entity _Entity.Sf_framecode piscidin-1 _Entity.Entry_ID 15050 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name piscidin-1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; FFHHIFRGIVHVGKTIHRLV TGX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'The C-terminus is amidated' _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 23 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-18 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 BMRB 19454 . Moronecidin . . . . . 95.65 23 100.00 100.00 2.41e-04 . . . . 15050 1 2 no BMRB 19455 . Moronecidin . . . . . 95.65 23 100.00 100.00 2.41e-04 . . . . 15050 1 3 no PDB 2JOS . "Solution Structure Of Piscidin In Presence Of Dpc Micelles" . . . . . 95.65 22 100.00 100.00 2.42e-04 . . . . 15050 1 4 no PDB 2MCU . "Solid-state Nmr Structure Of Piscidin 1 In Aligned 3:1 Phosphatidylcholine/phosphoglycerol Lipid Bilayers" . . . . . 95.65 23 100.00 100.00 2.41e-04 . . . . 15050 1 5 no PDB 2MCV . "Solid-state Nmr Structure Of Piscidin 1 In Aligned 1:1 Phosphatidylethanolamine/phosphoglycerol Lipid Bilayers" . . . . . 95.65 23 100.00 100.00 2.41e-04 . . . . 15050 1 6 no PDB 2OJM . "Solution Structure And Cell Selectivity Of Piscidin 1 And Its Analogues" . . . . . 95.65 22 100.00 100.00 2.42e-04 . . . . 15050 1 7 no GB AAL49496 . "moronecidin precursor [Morone saxatilis]" . . . . . 95.65 79 100.00 100.00 6.63e-06 . . . . 15050 1 8 no GB AAL57319 . "moronecidin precursor [Morone saxatilis]" . . . . . 95.65 79 100.00 100.00 6.63e-06 . . . . 15050 1 9 no SP Q8UUG0 . "RecName: Full=Moronecidin; AltName: Full=Piscidin-1; Flags: Precursor" . . . . . 95.65 79 100.00 100.00 6.63e-06 . . . . 15050 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Antimicrobial peptide' 15050 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 . PHE . 15050 1 2 . PHE . 15050 1 3 . HIS . 15050 1 4 . HIS . 15050 1 5 . ILE . 15050 1 6 . PHE . 15050 1 7 . ARG . 15050 1 8 . GLY . 15050 1 9 . ILE . 15050 1 10 . VAL . 15050 1 11 . HIS . 15050 1 12 . VAL . 15050 1 13 . GLY . 15050 1 14 . LYS . 15050 1 15 . THR . 15050 1 16 . ILE . 15050 1 17 . HIS . 15050 1 18 . ARG . 15050 1 19 . LEU . 15050 1 20 . VAL . 15050 1 21 . THR . 15050 1 22 . GLY . 15050 1 23 . NH2 . 15050 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 . PHE 1 1 15050 1 . PHE 2 2 15050 1 . HIS 3 3 15050 1 . HIS 4 4 15050 1 . ILE 5 5 15050 1 . PHE 6 6 15050 1 . ARG 7 7 15050 1 . GLY 8 8 15050 1 . ILE 9 9 15050 1 . VAL 10 10 15050 1 . HIS 11 11 15050 1 . VAL 12 12 15050 1 . GLY 13 13 15050 1 . LYS 14 14 15050 1 . THR 15 15 15050 1 . ILE 16 16 15050 1 . HIS 17 17 15050 1 . ARG 18 18 15050 1 . LEU 19 19 15050 1 . VAL 20 20 15050 1 . THR 21 21 15050 1 . GLY 22 22 15050 1 . NH2 23 23 15050 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 15050 _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 $piscidin-1 . 34816 organism . 'Morone saxatilis' 'striped bass' . . Eukaryota Metazoa Morone saxatilis . . . . . . . . . . . . 'The peptide has been isolated from the mast cells of striped bass. We have studied the synthetic peptide.' 15050 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 15050 _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 $piscidin-1 . 'chemical synthesis' . . . . . . . . . . . . . . . 'The peptide has been synthesized' 15050 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 15050 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _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 Tue Oct 4 21:38:37 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 15050 NH2 N SMILES ACDLabs 10.04 15050 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 15050 NH2 [NH2] SMILES CACTVS 3.341 15050 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 15050 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 15050 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 15050 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 15050 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 15050 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 . 15050 NH2 HN1 . HN1 . . H . . N 0 . . . . no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 15050 NH2 HN2 . HN2 . . H . . N 0 . . . . no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 15050 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 . 15050 NH2 2 . SING N HN2 no N 2 . 15050 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15050 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 piscidin-1 'natural abundance' . . 1 $piscidin-1 . . 1 . . mM 0.1 . . . 15050 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 15050 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Piscidin is in presence of 39 mM of DPC' _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 piscidin-1 'natural abundance' . . 1 $piscidin-1 . . 1 . . mM 0.1 . . . 15050 2 2 DPC 'natural abundance' . . . . . . 39 . . mM . . . . 15050 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 15050 _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 pH 5.0 0.01 pH 15050 1 pressure 1 0.01 atm 15050 1 temperature 300 0.01 K 15050 1 stop_ save_ ############################ # Computer software used # ############################ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 15050 _Software.ID 1 _Software.Name DYANA _Software.Version 1.5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Braun and Wuthrich' . . 15050 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 15050 1 stop_ save_ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 15050 _Software.ID 2 _Software.Name xwinnmr _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 15050 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15050 2 collection 15050 2 processing 15050 2 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 15050 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 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 15050 _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 Cryoprobe . . 15050 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 15050 _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 DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15050 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15050 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15050 1 4 '2D 1H-1H COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15050 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15050 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15050 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 15050 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'Chemical shifts were measure for the sample 2 in presence od DPC micelles' 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 $citation-1 . . 1 $citation-1 15050 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 15050 _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 4 '2D 1H-1H COSY' . . . 15050 1 5 '2D 1H-1H TOCSY' . . . 15050 1 6 '2D 1H-1H NOESY' . . . 15050 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 PHE HA H 1 4.14 0.01 . 1 . . . . 1 PHE HA . 15050 1 2 . 1 1 1 1 PHE HB2 H 1 3.22 0.01 . 2 . . . . 1 PHE HB2 . 15050 1 3 . 1 1 1 1 PHE HB3 H 1 3.06 0.01 . 2 . . . . 1 PHE HB3 . 15050 1 4 . 1 1 1 1 PHE HD1 H 1 7.30 0.01 . 1 . . . . 1 PHE HD1 . 15050 1 5 . 1 1 1 1 PHE HD2 H 1 7.30 0.01 . 1 . . . . 1 PHE HD2 . 15050 1 6 . 1 1 1 1 PHE HE1 H 1 7.10 0.01 . 3 . . . . 1 PHE HE1 . 15050 1 7 . 1 1 1 1 PHE HE2 H 1 7.30 0.01 . 3 . . . . 1 PHE HE2 . 15050 1 8 . 1 1 1 1 PHE HZ H 1 7.10 0.01 . 1 . . . . 1 PHE HZ . 15050 1 9 . 1 1 2 2 PHE HA H 1 4.31 0.01 . 1 . . . . 2 PHE HA . 15050 1 10 . 1 1 2 2 PHE HB2 H 1 3.09 0.01 . 2 . . . . 2 PHE HB2 . 15050 1 11 . 1 1 2 2 PHE HB3 H 1 2.88 0.01 . 2 . . . . 2 PHE HB3 . 15050 1 12 . 1 1 2 2 PHE HD1 H 1 7.40 0.01 . 1 . . . . 2 PHE HD1 . 15050 1 13 . 1 1 2 2 PHE HD2 H 1 7.40 0.01 . 1 . . . . 2 PHE HD2 . 15050 1 14 . 1 1 2 2 PHE HE1 H 1 7.40 0.01 . 1 . . . . 2 PHE HE1 . 15050 1 15 . 1 1 2 2 PHE HE2 H 1 7.40 0.01 . 1 . . . . 2 PHE HE2 . 15050 1 16 . 1 1 2 2 PHE HZ H 1 7.20 0.01 . 1 . . . . 2 PHE HZ . 15050 1 17 . 1 1 3 3 HIS HA H 1 4.42 0.01 . 1 . . . . 3 HIS HA . 15050 1 18 . 1 1 3 3 HIS HB2 H 1 3.13 0.01 . 1 . . . . 3 HIS HB2 . 15050 1 19 . 1 1 3 3 HIS HB3 H 1 3.13 0.01 . 1 . . . . 3 HIS HB3 . 15050 1 20 . 1 1 4 4 HIS H H 1 8.29 0.01 . 1 . . . . 4 HIS H . 15050 1 21 . 1 1 4 4 HIS HA H 1 4.56 0.01 . 1 . . . . 4 HIS HA . 15050 1 22 . 1 1 4 4 HIS HB2 H 1 3.26 0.01 . 1 . . . . 4 HIS HB2 . 15050 1 23 . 1 1 4 4 HIS HB3 H 1 3.26 0.01 . 1 . . . . 4 HIS HB3 . 15050 1 24 . 1 1 5 5 ILE H H 1 8.10 0.01 . 1 . . . . 5 ILE H . 15050 1 25 . 1 1 5 5 ILE HA H 1 3.91 0.01 . 1 . . . . 5 ILE HA . 15050 1 26 . 1 1 5 5 ILE HB H 1 1.91 0.01 . 1 . . . . 5 ILE HB . 15050 1 27 . 1 1 5 5 ILE HG12 H 1 1.42 0.01 . 2 . . . . 5 ILE HG12 . 15050 1 28 . 1 1 5 5 ILE HG13 H 1 1.10 0.01 . 2 . . . . 5 ILE HG13 . 15050 1 29 . 1 1 5 5 ILE HG21 H 1 0.80 0.01 . 1 . . . . 5 ILE HG2 . 15050 1 30 . 1 1 5 5 ILE HG22 H 1 0.80 0.01 . 1 . . . . 5 ILE HG2 . 15050 1 31 . 1 1 5 5 ILE HG23 H 1 0.80 0.01 . 1 . . . . 5 ILE HG2 . 15050 1 32 . 1 1 5 5 ILE HD11 H 1 0.80 0.01 . 1 . . . . 5 ILE HD1 . 15050 1 33 . 1 1 5 5 ILE HD12 H 1 0.80 0.01 . 1 . . . . 5 ILE HD1 . 15050 1 34 . 1 1 5 5 ILE HD13 H 1 0.80 0.01 . 1 . . . . 5 ILE HD1 . 15050 1 35 . 1 1 6 6 PHE H H 1 8.47 0.01 . 1 . . . . 6 PHE H . 15050 1 36 . 1 1 6 6 PHE HA H 1 4.33 0.01 . 1 . . . . 6 PHE HA . 15050 1 37 . 1 1 6 6 PHE HB2 H 1 3.18 0.01 . 1 . . . . 6 PHE HB2 . 15050 1 38 . 1 1 6 6 PHE HB3 H 1 3.18 0.01 . 1 . . . . 6 PHE HB3 . 15050 1 39 . 1 1 6 6 PHE HD1 H 1 7.40 0.01 . 1 . . . . 6 PHE HD1 . 15050 1 40 . 1 1 6 6 PHE HD2 H 1 7.40 0.01 . 1 . . . . 6 PHE HD2 . 15050 1 41 . 1 1 6 6 PHE HE1 H 1 7.40 0.01 . 1 . . . . 6 PHE HE1 . 15050 1 42 . 1 1 6 6 PHE HE2 H 1 7.40 0.01 . 1 . . . . 6 PHE HE2 . 15050 1 43 . 1 1 6 6 PHE HZ H 1 7.10 0.01 . 1 . . . . 6 PHE HZ . 15050 1 44 . 1 1 7 7 ARG H H 1 8.29 0.01 . 1 . . . . 7 ARG H . 15050 1 45 . 1 1 7 7 ARG HA H 1 3.93 0.01 . 1 . . . . 7 ARG HA . 15050 1 46 . 1 1 7 7 ARG HB2 H 1 1.91 0.01 . 1 . . . . 7 ARG HB2 . 15050 1 47 . 1 1 7 7 ARG HB3 H 1 1.91 0.01 . 1 . . . . 7 ARG HB3 . 15050 1 48 . 1 1 7 7 ARG HG2 H 1 1.77 0.01 . 2 . . . . 7 ARG HG2 . 15050 1 49 . 1 1 7 7 ARG HG3 H 1 1.63 0.01 . 2 . . . . 7 ARG HG3 . 15050 1 50 . 1 1 7 7 ARG HD2 H 1 3.17 0.01 . 1 . . . . 7 ARG HD2 . 15050 1 51 . 1 1 7 7 ARG HD3 H 1 3.17 0.01 . 1 . . . . 7 ARG HD3 . 15050 1 52 . 1 1 8 8 GLY H H 1 8.17 0.01 . 1 . . . . 8 GLY H . 15050 1 53 . 1 1 8 8 GLY HA2 H 1 3.98 0.01 . 2 . . . . 8 GLY HA2 . 15050 1 54 . 1 1 8 8 GLY HA3 H 1 3.80 0.01 . 2 . . . . 8 GLY HA3 . 15050 1 55 . 1 1 9 9 ILE H H 1 8.27 0.01 . 1 . . . . 9 ILE H . 15050 1 56 . 1 1 9 9 ILE HA H 1 3.74 0.01 . 1 . . . . 9 ILE HA . 15050 1 57 . 1 1 9 9 ILE HB H 1 2.03 0.01 . 1 . . . . 9 ILE HB . 15050 1 58 . 1 1 9 9 ILE HG12 H 1 1.82 0.01 . 2 . . . . 9 ILE HG12 . 15050 1 59 . 1 1 9 9 ILE HG13 H 1 1.10 0.01 . 2 . . . . 9 ILE HG13 . 15050 1 60 . 1 1 9 9 ILE HG21 H 1 0.79 0.01 . 1 . . . . 9 ILE HG2 . 15050 1 61 . 1 1 9 9 ILE HG22 H 1 0.79 0.01 . 1 . . . . 9 ILE HG2 . 15050 1 62 . 1 1 9 9 ILE HG23 H 1 0.79 0.01 . 1 . . . . 9 ILE HG2 . 15050 1 63 . 1 1 9 9 ILE HD11 H 1 0.86 0.01 . 1 . . . . 9 ILE HD1 . 15050 1 64 . 1 1 9 9 ILE HD12 H 1 0.86 0.01 . 1 . . . . 9 ILE HD1 . 15050 1 65 . 1 1 9 9 ILE HD13 H 1 0.86 0.01 . 1 . . . . 9 ILE HD1 . 15050 1 66 . 1 1 10 10 VAL H H 1 8.06 0.01 . 1 . . . . 10 VAL H . 15050 1 67 . 1 1 10 10 VAL HA H 1 3.57 0.01 . 1 . . . . 10 VAL HA . 15050 1 68 . 1 1 10 10 VAL HB H 1 2.04 0.01 . 1 . . . . 10 VAL HB . 15050 1 69 . 1 1 10 10 VAL HG11 H 1 0.91 0.01 . 2 . . . . 10 VAL HG1 . 15050 1 70 . 1 1 10 10 VAL HG12 H 1 0.91 0.01 . 2 . . . . 10 VAL HG1 . 15050 1 71 . 1 1 10 10 VAL HG13 H 1 0.91 0.01 . 2 . . . . 10 VAL HG1 . 15050 1 72 . 1 1 10 10 VAL HG21 H 1 0.80 0.01 . 2 . . . . 10 VAL HG2 . 15050 1 73 . 1 1 10 10 VAL HG22 H 1 0.80 0.01 . 2 . . . . 10 VAL HG2 . 15050 1 74 . 1 1 10 10 VAL HG23 H 1 0.80 0.01 . 2 . . . . 10 VAL HG2 . 15050 1 75 . 1 1 11 11 HIS H H 1 8.14 0.01 . 1 . . . . 11 HIS H . 15050 1 76 . 1 1 11 11 HIS HA H 1 4.42 0.01 . 1 . . . . 11 HIS HA . 15050 1 77 . 1 1 11 11 HIS HB2 H 1 3.45 0.01 . 2 . . . . 11 HIS HB2 . 15050 1 78 . 1 1 11 11 HIS HB3 H 1 3.37 0.01 . 2 . . . . 11 HIS HB3 . 15050 1 79 . 1 1 12 12 VAL H H 1 8.45 0.01 . 1 . . . . 12 VAL H . 15050 1 80 . 1 1 12 12 VAL HA H 1 3.68 0.01 . 1 . . . . 12 VAL HA . 15050 1 81 . 1 1 12 12 VAL HB H 1 2.29 0.01 . 1 . . . . 12 VAL HB . 15050 1 82 . 1 1 12 12 VAL HG11 H 1 1.13 0.01 . 2 . . . . 12 VAL HG1 . 15050 1 83 . 1 1 12 12 VAL HG12 H 1 1.13 0.01 . 2 . . . . 12 VAL HG1 . 15050 1 84 . 1 1 12 12 VAL HG13 H 1 1.13 0.01 . 2 . . . . 12 VAL HG1 . 15050 1 85 . 1 1 12 12 VAL HG21 H 1 0.95 0.01 . 2 . . . . 12 VAL HG2 . 15050 1 86 . 1 1 12 12 VAL HG22 H 1 0.95 0.01 . 2 . . . . 12 VAL HG2 . 15050 1 87 . 1 1 12 12 VAL HG23 H 1 0.95 0.01 . 2 . . . . 12 VAL HG2 . 15050 1 88 . 1 1 13 13 GLY H H 1 8.85 0.01 . 1 . . . . 13 GLY H . 15050 1 89 . 1 1 13 13 GLY HA2 H 1 3.75 0.01 . 2 . . . . 13 GLY HA2 . 15050 1 90 . 1 1 13 13 GLY HA3 H 1 3.69 0.01 . 2 . . . . 13 GLY HA3 . 15050 1 91 . 1 1 14 14 LYS H H 1 8.59 0.01 . 1 . . . . 14 LYS H . 15050 1 92 . 1 1 14 14 LYS HA H 1 4.07 0.01 . 1 . . . . 14 LYS HA . 15050 1 93 . 1 1 14 14 LYS HB2 H 1 1.92 0.01 . 1 . . . . 14 LYS HB2 . 15050 1 94 . 1 1 14 14 LYS HB3 H 1 1.92 0.01 . 1 . . . . 14 LYS HB3 . 15050 1 95 . 1 1 14 14 LYS HG2 H 1 1.45 0.01 . 1 . . . . 14 LYS HG2 . 15050 1 96 . 1 1 14 14 LYS HG3 H 1 1.45 0.01 . 1 . . . . 14 LYS HG3 . 15050 1 97 . 1 1 14 14 LYS HD2 H 1 1.69 0.01 . 1 . . . . 14 LYS HD2 . 15050 1 98 . 1 1 14 14 LYS HD3 H 1 1.69 0.01 . 1 . . . . 14 LYS HD3 . 15050 1 99 . 1 1 14 14 LYS HE2 H 1 3.00 0.01 . 1 . . . . 14 LYS HE2 . 15050 1 100 . 1 1 14 14 LYS HE3 H 1 3.00 0.01 . 1 . . . . 14 LYS HE3 . 15050 1 101 . 1 1 15 15 THR H H 1 8.04 0.01 . 1 . . . . 15 THR H . 15050 1 102 . 1 1 15 15 THR HA H 1 3.94 0.01 . 1 . . . . 15 THR HA . 15050 1 103 . 1 1 15 15 THR HB H 1 4.36 0.01 . 1 . . . . 15 THR HB . 15050 1 104 . 1 1 15 15 THR HG21 H 1 1.24 0.01 . 1 . . . . 15 THR HG1 . 15050 1 105 . 1 1 15 15 THR HG22 H 1 1.24 0.01 . 1 . . . . 15 THR HG1 . 15050 1 106 . 1 1 15 15 THR HG23 H 1 1.24 0.01 . 1 . . . . 15 THR HG1 . 15050 1 107 . 1 1 16 16 ILE H H 1 8.54 0.01 . 1 . . . . 16 ILE H . 15050 1 108 . 1 1 16 16 ILE HA H 1 3.65 0.01 . 1 . . . . 16 ILE HA . 15050 1 109 . 1 1 16 16 ILE HB H 1 1.99 0.01 . 1 . . . . 16 ILE HB . 15050 1 110 . 1 1 16 16 ILE HG12 H 1 1.85 0.01 . 2 . . . . 16 ILE HG12 . 15050 1 111 . 1 1 16 16 ILE HG13 H 1 1.13 0.01 . 2 . . . . 16 ILE HG13 . 15050 1 112 . 1 1 16 16 ILE HG21 H 1 0.81 0.01 . 1 . . . . 16 ILE HG2 . 15050 1 113 . 1 1 16 16 ILE HG22 H 1 0.81 0.01 . 1 . . . . 16 ILE HG2 . 15050 1 114 . 1 1 16 16 ILE HG23 H 1 0.81 0.01 . 1 . . . . 16 ILE HG2 . 15050 1 115 . 1 1 16 16 ILE HD11 H 1 0.96 0.01 . 1 . . . . 16 ILE HD1 . 15050 1 116 . 1 1 16 16 ILE HD12 H 1 0.96 0.01 . 1 . . . . 16 ILE HD1 . 15050 1 117 . 1 1 16 16 ILE HD13 H 1 0.96 0.01 . 1 . . . . 16 ILE HD1 . 15050 1 118 . 1 1 17 17 HIS H H 1 8.59 0.01 . 1 . . . . 17 HIS H . 15050 1 119 . 1 1 17 17 HIS HA H 1 4.13 0.01 . 1 . . . . 17 HIS HA . 15050 1 120 . 1 1 17 17 HIS HB2 H 1 3.42 0.01 . 1 . . . . 17 HIS HB2 . 15050 1 121 . 1 1 17 17 HIS HB3 H 1 3.22 0.01 . 1 . . . . 17 HIS HB3 . 15050 1 122 . 1 1 18 18 ARG H H 1 8.08 0.01 . 1 . . . . 18 ARG H . 15050 1 123 . 1 1 18 18 ARG HA H 1 3.95 0.01 . 1 . . . . 18 ARG HA . 15050 1 124 . 1 1 18 18 ARG HB2 H 1 2.05 0.01 . 2 . . . . 18 ARG HB2 . 15050 1 125 . 1 1 18 18 ARG HB3 H 1 1.99 0.01 . 2 . . . . 18 ARG HB3 . 15050 1 126 . 1 1 18 18 ARG HG2 H 1 1.71 0.01 . 2 . . . . 18 ARG HG2 . 15050 1 127 . 1 1 18 18 ARG HG3 H 1 1.63 0.01 . 2 . . . . 18 ARG HG3 . 15050 1 128 . 1 1 18 18 ARG HD2 H 1 3.27 0.01 . 2 . . . . 18 ARG HD2 . 15050 1 129 . 1 1 18 18 ARG HD3 H 1 3.30 0.01 . 2 . . . . 18 ARG HD3 . 15050 1 130 . 1 1 19 19 LEU H H 1 8.08 0.01 . 1 . . . . 19 LEU H . 15050 1 131 . 1 1 19 19 LEU HA H 1 4.14 0.01 . 1 . . . . 19 LEU HA . 15050 1 132 . 1 1 19 19 LEU HB2 H 1 1.95 0.01 . 1 . . . . 19 LEU HB2 . 15050 1 133 . 1 1 19 19 LEU HB3 H 1 1.95 0.01 . 1 . . . . 19 LEU HB3 . 15050 1 134 . 1 1 19 19 LEU HG H 1 1.57 0.01 . 1 . . . . 19 LEU HG . 15050 1 135 . 1 1 19 19 LEU HD11 H 1 0.91 0.01 . 1 . . . . 19 LEU HD1 . 15050 1 136 . 1 1 19 19 LEU HD12 H 1 0.91 0.01 . 1 . . . . 19 LEU HD1 . 15050 1 137 . 1 1 19 19 LEU HD13 H 1 0.91 0.01 . 1 . . . . 19 LEU HD1 . 15050 1 138 . 1 1 19 19 LEU HD21 H 1 0.91 0.01 . 1 . . . . 19 LEU HD2 . 15050 1 139 . 1 1 19 19 LEU HD22 H 1 0.91 0.01 . 1 . . . . 19 LEU HD2 . 15050 1 140 . 1 1 19 19 LEU HD23 H 1 0.91 0.01 . 1 . . . . 19 LEU HD2 . 15050 1 141 . 1 1 20 20 VAL H H 1 8.08 0.01 . 1 . . . . 20 VAL H . 15050 1 142 . 1 1 20 20 VAL HA H 1 3.95 0.01 . 1 . . . . 20 VAL HA . 15050 1 143 . 1 1 20 20 VAL HB H 1 2.21 0.01 . 1 . . . . 20 VAL HB . 15050 1 144 . 1 1 20 20 VAL HG11 H 1 1.05 0.01 . 2 . . . . 20 VAL HG1 . 15050 1 145 . 1 1 20 20 VAL HG12 H 1 1.05 0.01 . 2 . . . . 20 VAL HG1 . 15050 1 146 . 1 1 20 20 VAL HG13 H 1 1.05 0.01 . 2 . . . . 20 VAL HG1 . 15050 1 147 . 1 1 20 20 VAL HG21 H 1 0.96 0.01 . 2 . . . . 20 VAL HG2 . 15050 1 148 . 1 1 20 20 VAL HG22 H 1 0.96 0.01 . 2 . . . . 20 VAL HG2 . 15050 1 149 . 1 1 20 20 VAL HG23 H 1 0.96 0.01 . 2 . . . . 20 VAL HG2 . 15050 1 150 . 1 1 21 21 THR H H 1 7.73 0.01 . 1 . . . . 21 THR H . 15050 1 151 . 1 1 21 21 THR HA H 1 4.31 0.01 . 1 . . . . 21 THR HA . 15050 1 152 . 1 1 21 21 THR HB H 1 4.24 0.01 . 1 . . . . 21 THR HB . 15050 1 153 . 1 1 21 21 THR HG21 H 1 1.1 0.01 . 1 . . . . 21 THR HG1 . 15050 1 154 . 1 1 21 21 THR HG22 H 1 1.1 0.01 . 1 . . . . 21 THR HG1 . 15050 1 155 . 1 1 21 21 THR HG23 H 1 1.1 0.01 . 1 . . . . 21 THR HG1 . 15050 1 156 . 1 1 22 22 GLY H H 1 7.99 0.01 . 1 . . . . 22 GLY H . 15050 1 157 . 1 1 22 22 GLY HA2 H 1 4.01 0.01 . 2 . . . . 22 GLY HA2 . 15050 1 158 . 1 1 22 22 GLY HA3 H 1 3.90 0.01 . 2 . . . . 22 GLY HA3 . 15050 1 159 . 1 1 23 23 NH2 HN1 H 1 7.44 0.01 . 1 . . . . 23 NH2 HN1 . 15050 1 160 . 1 1 23 23 NH2 HN2 H 1 7.27 0.01 . 1 . . . . 23 NH2 HN2 . 15050 1 stop_ save_