data_6020 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6020 _Entry.Title ; Structure-activity relationships for the beta-hairpin cationic antimicrobial peptide polyphemusin I ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-11-21 _Entry.Accession_date 2003-11-24 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _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 Jon-Paul Powers . S. . 6020 2 Annett Rozek . . . 6020 3 Robert Hancock . E.W. . 6020 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6020 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 139 6020 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 . . . 2008-07-16 . update BMRB 'Updating non-standard residue' 6020 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1RKK 'BMRB Entry Tracking System' 6020 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6020 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15134657 _Citation.Full_citation . _Citation.Title ; Structure-activity relationships for the beta-hairpin cationic antimicrobial peptide polyphemusin I ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim. Biophys. Acta' _Citation.Journal_name_full . _Citation.Journal_volume 1698 _Citation.Journal_issue 2 _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 239 _Citation.Page_last 250 _Citation.Year 2004 _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 Jon-Paul Powers . S. . 6020 1 2 Annett Rozek . . . 6020 1 3 Robert Hancock . E.W. . 6020 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_PM1 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_PM1 _Assembly.Entry_ID 6020 _Assembly.ID 1 _Assembly.Name 'Polyphemusin I' _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 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6020 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'polyphemusin I' 1 $Polyphemusin_I . . . native . . . . . 6020 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 4 4 SG . 1 . 1 CYS 17 17 SG . . . . . . . . . . 6020 1 2 disulfide single . 1 . 1 CYS 4 4 SG . 1 . 1 CYS 17 17 SG . . . . . . . . . . 6020 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID PM1 abbreviation 6020 1 'Polyphemusin I' system 6020 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'antimicrobial peptide' 6020 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Polyphemusin_I _Entity.Sf_category entity _Entity.Sf_framecode Polyphemusin_I _Entity.Entry_ID 6020 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Polyphemusin I' _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 RRWCFRVCYRGFCYRKCRX _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 19 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 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 1RKK . "Polyphemusin I Nmr Solution Structure" . . . . . 94.44 19 100.00 100.00 1.03e-01 . . . . 6020 1 2 no SP P14215 . "RecName: Full=Polyphemusin-1; AltName: Full=Polyphemusin I [Limulus polyphemus]" . . . . . 94.44 18 100.00 100.00 1.05e-01 . . . . 6020 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID PM1 abbreviation 6020 1 'Polyphemusin I' common 6020 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 . ARG . 6020 1 2 . ARG . 6020 1 3 . TRP . 6020 1 4 . CYS . 6020 1 5 . PHE . 6020 1 6 . ARG . 6020 1 7 . VAL . 6020 1 8 . CYS . 6020 1 9 . TYR . 6020 1 10 . ARG . 6020 1 11 . GLY . 6020 1 12 . PHE . 6020 1 13 . CYS . 6020 1 14 . TYR . 6020 1 15 . ARG . 6020 1 16 . LYS . 6020 1 17 . CYS . 6020 1 18 . ARG . 6020 1 19 . NH2 . 6020 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 . ARG 1 1 6020 1 . ARG 2 2 6020 1 . TRP 3 3 6020 1 . CYS 4 4 6020 1 . PHE 5 5 6020 1 . ARG 6 6 6020 1 . VAL 7 7 6020 1 . CYS 8 8 6020 1 . TYR 9 9 6020 1 . ARG 10 10 6020 1 . GLY 11 11 6020 1 . PHE 12 12 6020 1 . CYS 13 13 6020 1 . TYR 14 14 6020 1 . ARG 15 15 6020 1 . LYS 16 16 6020 1 . CYS 17 17 6020 1 . ARG 18 18 6020 1 . NH2 19 19 6020 1 stop_ save_ save_NH2 _Entity.Sf_category entity _Entity.Sf_framecode NH2 _Entity.Entry_ID 6020 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name NH2 _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID NH2 _Entity.Nonpolymer_comp_label $chem_comp_NH2 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_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 . NH2 . 6020 2 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 6020 _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 $Polyphemusin_I . 61202 organism . 'Tachypleus polyphemus' 'Horseshoe crab' . . Eukaryota Metazoa Tachypleus polyphemus . . . haemolymph . . . haemocyte . . . . . . . . . . . . . 6020 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 6020 _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 $Polyphemusin_I . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'Synthesized by FMOC solid-phase synthesis.' . . 6020 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 6020 _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 Mon Aug 8 16:28:00 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 6020 NH2 N SMILES ACDLabs 10.04 6020 NH2 [NH2] SMILES CACTVS 3.341 6020 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 6020 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 6020 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6020 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 6020 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 6020 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6020 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 . 6020 NH2 HN1 . HN1 . . H . . N 0 . . . . no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 6020 NH2 HN2 . HN2 . . H . . N 0 . . . . no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 6020 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 . 6020 NH2 2 . SING N HN2 no N 2 . 6020 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6020 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Polyphemusin I' . . . 1 $Polyphemusin_I . . 2 . . mM . . . . 6020 1 stop_ save_ ####################### # Sample conditions # ####################### save_Condition_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Condition_1 _Sample_condition_list.Entry_ID 6020 _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 4.0 0.2 n/a 6020 1 temperature 300 1 K 6020 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 6020 _Software.ID 1 _Software.Name NMRView _Software.Version 5.0.3 _Software.Details ; B.A. Johnson, R.A. Blevins, NMRView: A computer program for the visualization and analysis of NMR data, J Biomol NMR 4 (1994) 603-614. ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Integration of NOESY peak volumes.' 6020 1 stop_ save_ save_XPLOR-NIH _Software.Sf_category software _Software.Sf_framecode XPLOR-NIH _Software.Entry_ID 6020 _Software.ID 2 _Software.Name 'X-PLOR NIH' _Software.Version 2.9.0 _Software.Details ; C.D. Schwieters, J.J. Kuszewski, N. Tjandra, G.M. Clore, The Xplor-NIH NMR Molecular Structure Determination Package, J Magn Res 160 (2003) 66-74. ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Distance geometry simulated annealing' 6020 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 6020 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6020 _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 Varian INOVA . 600 . . . 6020 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 6020 _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 '1H NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $Condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6020 1 2 '1H TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $Condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6020 1 3 '1H DQF-COSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $Condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6020 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6020 _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 0.0 internal direct 1.0 . . . . . . . . . 6020 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_Shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode Shift_set_1 _Assigned_chem_shift_list.Entry_ID 6020 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 6020 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 ARG HA H 1 4.063 . . . . . . . . . . . 6020 1 2 . 1 1 1 1 ARG HB2 H 1 1.889 . . 1 . . . . . . . . 6020 1 3 . 1 1 1 1 ARG HB3 H 1 1.889 . . 1 . . . . . . . . 6020 1 4 . 1 1 1 1 ARG HG2 H 1 1.531 . . 1 . . . . . . . . 6020 1 5 . 1 1 1 1 ARG HG3 H 1 1.531 . . 1 . . . . . . . . 6020 1 6 . 1 1 1 1 ARG HD2 H 1 3.081 . . 1 . . . . . . . . 6020 1 7 . 1 1 1 1 ARG HD3 H 1 3.081 . . 1 . . . . . . . . 6020 1 8 . 1 1 1 1 ARG HE H 1 6.941 . . . . . . . . . . . 6020 1 9 . 1 1 2 2 ARG H H 1 8.735 . . . . . . . . . . . 6020 1 10 . 1 1 2 2 ARG HA H 1 4.725 . . . . . . . . . . . 6020 1 11 . 1 1 2 2 ARG HB2 H 1 1.766 . . 1 . . . . . . . . 6020 1 12 . 1 1 2 2 ARG HB3 H 1 1.766 . . 1 . . . . . . . . 6020 1 13 . 1 1 2 2 ARG HG2 H 1 1.602 . . . . . . . . . . . 6020 1 14 . 1 1 2 2 ARG HG3 H 1 1.660 . . . . . . . . . . . 6020 1 15 . 1 1 2 2 ARG HD2 H 1 3.172 . . 1 . . . . . . . . 6020 1 16 . 1 1 2 2 ARG HD3 H 1 3.172 . . 1 . . . . . . . . 6020 1 17 . 1 1 2 2 ARG HE H 1 7.163 . . . . . . . . . . . 6020 1 18 . 1 1 3 3 TRP H H 1 8.854 . . . . . . . . . . . 6020 1 19 . 1 1 3 3 TRP HA H 1 4.920 . . . . . . . . . . . 6020 1 20 . 1 1 3 3 TRP HB2 H 1 3.285 . . . . . . . . . . . 6020 1 21 . 1 1 3 3 TRP HB3 H 1 3.367 . . . . . . . . . . . 6020 1 22 . 1 1 3 3 TRP HD1 H 1 7.278 . . . . . . . . . . . 6020 1 23 . 1 1 3 3 TRP HE1 H 1 10.141 . . . . . . . . . . . 6020 1 24 . 1 1 3 3 TRP HE3 H 1 7.458 . . . . . . . . . . . 6020 1 25 . 1 1 3 3 TRP HZ2 H 1 7.686 . . . . . . . . . . . 6020 1 26 . 1 1 3 3 TRP HZ3 H 1 7.183 . . 3 . . . . . . . . 6020 1 27 . 1 1 3 3 TRP HH2 H 1 7.132 . . 3 . . . . . . . . 6020 1 28 . 1 1 4 4 CYS H H 1 8.349 . . . . . . . . . . . 6020 1 29 . 1 1 4 4 CYS HA H 1 5.565 . . . . . . . . . . . 6020 1 30 . 1 1 4 4 CYS HB2 H 1 2.582 . . . . . . . . . . . 6020 1 31 . 1 1 4 4 CYS HB3 H 1 3.025 . . . . . . . . . . . 6020 1 32 . 1 1 5 5 PHE H H 1 8.821 . . . . . . . . . . . 6020 1 33 . 1 1 5 5 PHE HA H 1 4.835 . . . . . . . . . . . 6020 1 34 . 1 1 5 5 PHE HB2 H 1 3.071 . . . . . . . . . . . 6020 1 35 . 1 1 5 5 PHE HB3 H 1 3.083 . . . . . . . . . . . 6020 1 36 . 1 1 5 5 PHE HD1 H 1 6.931 . . 1 . . . . . . . . 6020 1 37 . 1 1 5 5 PHE HD2 H 1 6.931 . . 1 . . . . . . . . 6020 1 38 . 1 1 5 5 PHE HE1 H 1 7.118 . . 1 . . . . . . . . 6020 1 39 . 1 1 5 5 PHE HE2 H 1 7.118 . . 1 . . . . . . . . 6020 1 40 . 1 1 5 5 PHE HZ H 1 7.107 . . . . . . . . . . . 6020 1 41 . 1 1 6 6 ARG H H 1 8.620 . . . . . . . . . . . 6020 1 42 . 1 1 6 6 ARG HA H 1 4.846 . . . . . . . . . . . 6020 1 43 . 1 1 6 6 ARG HB2 H 1 1.638 . . . . . . . . . . . 6020 1 44 . 1 1 6 6 ARG HB3 H 1 1.756 . . . . . . . . . . . 6020 1 45 . 1 1 6 6 ARG HG2 H 1 1.415 . . . . . . . . . . . 6020 1 46 . 1 1 6 6 ARG HG3 H 1 1.471 . . . . . . . . . . . 6020 1 47 . 1 1 6 6 ARG HD2 H 1 3.124 . . 1 . . . . . . . . 6020 1 48 . 1 1 6 6 ARG HD3 H 1 3.124 . . 1 . . . . . . . . 6020 1 49 . 1 1 6 6 ARG HE H 1 7.201 . . . . . . . . . . . 6020 1 50 . 1 1 7 7 VAL H H 1 8.859 . . . . . . . . . . . 6020 1 51 . 1 1 7 7 VAL HA H 1 4.327 . . . . . . . . . . . 6020 1 52 . 1 1 7 7 VAL HB H 1 1.515 . . . . . . . . . . . 6020 1 53 . 1 1 7 7 VAL HG11 H 1 0.820 . . . . . . . . . . . 6020 1 54 . 1 1 7 7 VAL HG12 H 1 0.820 . . . . . . . . . . . 6020 1 55 . 1 1 7 7 VAL HG13 H 1 0.820 . . . . . . . . . . . 6020 1 56 . 1 1 7 7 VAL HG21 H 1 0.889 . . . . . . . . . . . 6020 1 57 . 1 1 7 7 VAL HG22 H 1 0.889 . . . . . . . . . . . 6020 1 58 . 1 1 7 7 VAL HG23 H 1 0.889 . . . . . . . . . . . 6020 1 59 . 1 1 8 8 CYS H H 1 8.597 . . . . . . . . . . . 6020 1 60 . 1 1 8 8 CYS HA H 1 5.658 . . . . . . . . . . . 6020 1 61 . 1 1 8 8 CYS HB2 H 1 2.764 . . . . . . . . . . . 6020 1 62 . 1 1 8 8 CYS HB3 H 1 3.021 . . . . . . . . . . . 6020 1 63 . 1 1 9 9 TYR H H 1 9.251 . . . . . . . . . . . 6020 1 64 . 1 1 9 9 TYR HA H 1 4.799 . . . . . . . . . . . 6020 1 65 . 1 1 9 9 TYR HB2 H 1 3.141 . . 1 . . . . . . . . 6020 1 66 . 1 1 9 9 TYR HB3 H 1 3.141 . . 1 . . . . . . . . 6020 1 67 . 1 1 9 9 TYR HD1 H 1 7.295 . . 1 . . . . . . . . 6020 1 68 . 1 1 9 9 TYR HD2 H 1 7.295 . . 1 . . . . . . . . 6020 1 69 . 1 1 9 9 TYR HE1 H 1 6.906 . . 1 . . . . . . . . 6020 1 70 . 1 1 9 9 TYR HE2 H 1 6.906 . . 1 . . . . . . . . 6020 1 71 . 1 1 10 10 ARG H H 1 9.282 . . . . . . . . . . . 6020 1 72 . 1 1 10 10 ARG HA H 1 3.757 . . . . . . . . . . . 6020 1 73 . 1 1 10 10 ARG HB2 H 1 1.671 . . . . . . . . . . . 6020 1 74 . 1 1 10 10 ARG HB3 H 1 1.985 . . . . . . . . . . . 6020 1 75 . 1 1 10 10 ARG HG2 H 1 0.944 . . . . . . . . . . . 6020 1 76 . 1 1 10 10 ARG HG3 H 1 1.269 . . . . . . . . . . . 6020 1 77 . 1 1 10 10 ARG HD2 H 1 3.104 . . 1 . . . . . . . . 6020 1 78 . 1 1 10 10 ARG HD3 H 1 3.104 . . 1 . . . . . . . . 6020 1 79 . 1 1 10 10 ARG HE H 1 7.071 . . . . . . . . . . . 6020 1 80 . 1 1 11 11 GLY H H 1 8.592 . . . . . . . . . . . 6020 1 81 . 1 1 11 11 GLY HA2 H 1 3.583 . . . . . . . . . . . 6020 1 82 . 1 1 11 11 GLY HA3 H 1 4.153 . . . . . . . . . . . 6020 1 83 . 1 1 12 12 PHE H H 1 7.994 . . . . . . . . . . . 6020 1 84 . 1 1 12 12 PHE HA H 1 4.909 . . . . . . . . . . . 6020 1 85 . 1 1 12 12 PHE HB2 H 1 3.149 . . . . . . . . . . . 6020 1 86 . 1 1 12 12 PHE HB3 H 1 3.241 . . . . . . . . . . . 6020 1 87 . 1 1 12 12 PHE HD1 H 1 7.359 . . 1 . . . . . . . . 6020 1 88 . 1 1 12 12 PHE HD2 H 1 7.359 . . 1 . . . . . . . . 6020 1 89 . 1 1 12 12 PHE HE1 H 1 7.882 . . 1 . . . . . . . . 6020 1 90 . 1 1 12 12 PHE HE2 H 1 7.882 . . 1 . . . . . . . . 6020 1 91 . 1 1 13 13 CYS H H 1 8.409 . . . . . . . . . . . 6020 1 92 . 1 1 13 13 CYS HA H 1 5.803 . . . . . . . . . . . 6020 1 93 . 1 1 13 13 CYS HB2 H 1 2.547 . . . . . . . . . . . 6020 1 94 . 1 1 13 13 CYS HB3 H 1 2.937 . . . . . . . . . . . 6020 1 95 . 1 1 14 14 TYR H H 1 9.053 . . . . . . . . . . . 6020 1 96 . 1 1 14 14 TYR HA H 1 4.746 . . . . . . . . . . . 6020 1 97 . 1 1 14 14 TYR HB2 H 1 2.989 . . 1 . . . . . . . . 6020 1 98 . 1 1 14 14 TYR HB3 H 1 2.989 . . 1 . . . . . . . . 6020 1 99 . 1 1 14 14 TYR HD1 H 1 6.972 . . 1 . . . . . . . . 6020 1 100 . 1 1 14 14 TYR HD2 H 1 6.972 . . 1 . . . . . . . . 6020 1 101 . 1 1 14 14 TYR HE1 H 1 6.756 . . 1 . . . . . . . . 6020 1 102 . 1 1 14 14 TYR HE2 H 1 6.756 . . 1 . . . . . . . . 6020 1 103 . 1 1 15 15 ARG H H 1 8.580 . . . . . . . . . . . 6020 1 104 . 1 1 15 15 ARG HA H 1 4.758 . . . . . . . . . . . 6020 1 105 . 1 1 15 15 ARG HB2 H 1 1.680 . . 1 . . . . . . . . 6020 1 106 . 1 1 15 15 ARG HB3 H 1 1.680 . . 1 . . . . . . . . 6020 1 107 . 1 1 15 15 ARG HG2 H 1 1.368 . . . . . . . . . . . 6020 1 108 . 1 1 15 15 ARG HG3 H 1 1.476 . . . . . . . . . . . 6020 1 109 . 1 1 15 15 ARG HD2 H 1 3.116 . . 1 . . . . . . . . 6020 1 110 . 1 1 15 15 ARG HD3 H 1 3.116 . . 1 . . . . . . . . 6020 1 111 . 1 1 15 15 ARG HE H 1 7.198 . . . . . . . . . . . 6020 1 112 . 1 1 16 16 LYS H H 1 8.796 . . . . . . . . . . . 6020 1 113 . 1 1 16 16 LYS HA H 1 4.565 . . . . . . . . . . . 6020 1 114 . 1 1 16 16 LYS HB2 H 1 1.300 . . . . . . . . . . . 6020 1 115 . 1 1 16 16 LYS HB3 H 1 1.441 . . . . . . . . . . . 6020 1 116 . 1 1 16 16 LYS HG2 H 1 1.342 . . 1 . . . . . . . . 6020 1 117 . 1 1 16 16 LYS HG3 H 1 1.342 . . 1 . . . . . . . . 6020 1 118 . 1 1 16 16 LYS HD2 H 1 1.768 . . 1 . . . . . . . . 6020 1 119 . 1 1 16 16 LYS HD3 H 1 1.768 . . 1 . . . . . . . . 6020 1 120 . 1 1 16 16 LYS HE2 H 1 3.032 . . 1 . . . . . . . . 6020 1 121 . 1 1 16 16 LYS HE3 H 1 3.032 . . 1 . . . . . . . . 6020 1 122 . 1 1 16 16 LYS HZ1 H 1 7.670 . . . . . . . . . . . 6020 1 123 . 1 1 16 16 LYS HZ2 H 1 7.670 . . . . . . . . . . . 6020 1 124 . 1 1 16 16 LYS HZ3 H 1 7.670 . . . . . . . . . . . 6020 1 125 . 1 1 17 17 CYS H H 1 8.676 . . . . . . . . . . . 6020 1 126 . 1 1 17 17 CYS HA H 1 5.524 . . . . . . . . . . . 6020 1 127 . 1 1 17 17 CYS HB2 H 1 2.813 . . . . . . . . . . . 6020 1 128 . 1 1 17 17 CYS HB3 H 1 2.993 . . . . . . . . . . . 6020 1 129 . 1 1 18 18 ARG H H 1 8.952 . . . . . . . . . . . 6020 1 130 . 1 1 18 18 ARG HA H 1 4.579 . . . . . . . . . . . 6020 1 131 . 1 1 18 18 ARG HB2 H 1 1.829 . . . . . . . . . . . 6020 1 132 . 1 1 18 18 ARG HB3 H 1 1.999 . . . . . . . . . . . 6020 1 133 . 1 1 18 18 ARG HG2 H 1 1.783 . . 1 . . . . . . . . 6020 1 134 . 1 1 18 18 ARG HG3 H 1 1.783 . . 1 . . . . . . . . 6020 1 135 . 1 1 18 18 ARG HD2 H 1 3.246 . . 1 . . . . . . . . 6020 1 136 . 1 1 18 18 ARG HD3 H 1 3.246 . . 1 . . . . . . . . 6020 1 137 . 1 1 18 18 ARG HE H 1 7.238 . . . . . . . . . . . 6020 1 138 . 1 1 19 19 NH2 HN1 H 1 7.882 . . 1 . . . . . . . . 6020 1 139 . 1 1 19 19 NH2 HN2 H 1 7.882 . . 1 . . . . . . . . 6020 1 stop_ save_