data_6608 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6608 _Entry.Title ; Proton assignments for PV5 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-04-25 _Entry.Accession_date 2005-04-25 _Entry.Last_release_date 2005-12-22 _Entry.Original_release_date 2005-12-22 _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. . 6608 2 Anmin Tan . . . 6608 3 Ayyalusamy Ramamoorthy . . . 6608 4 Robert Hancock . E.W. . 6608 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6608 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 125 6608 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 . . 2005-12-22 2005-04-25 original author . 6608 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6608 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16300399 _Citation.Full_citation . _Citation.Title ; Solution structure and interaction of the antimicrobial polyphemusins with lipid membranes ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 44 _Citation.Journal_issue 47 _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 15504 _Citation.Page_last 15513 _Citation.Year 2005 _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. . 6608 1 2 Anmin Tan . . . 6608 1 3 Ayyalusamy Ramamoorthy . . . 6608 1 4 Robert Hancock . E.W. . 6608 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6608 _Assembly.ID 1 _Assembly.Name 'PV5 solution structure' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass 2608 _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 protein 6608 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 PV5 1 $antimicrobial_peptide . . yes native no no . . . 6608 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 SING . 1 . 1 CYS 4 4 SG . 1 . 1 CYS 18 18 SG . . . . . . . . . . 6608 1 2 disulfide SING . 1 . 1 CYS 8 8 SG . 1 . 1 CYS 14 14 SG . . . . . . . . . . 6608 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID SYNTHETIC 6608 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_antimicrobial_peptide _Entity.Sf_category entity _Entity.Sf_framecode antimicrobial_peptide _Entity.Entry_ID 6608 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PV5 _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 RRWCFRVCYRGRFCYRKCX _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 19 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _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 2608 _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 . ARG . 6608 1 2 . ARG . 6608 1 3 . TRP . 6608 1 4 . CYS . 6608 1 5 . PHE . 6608 1 6 . ARG . 6608 1 7 . VAL . 6608 1 8 . CYS . 6608 1 9 . TYR . 6608 1 10 . ARG . 6608 1 11 . GLY . 6608 1 12 . ARG . 6608 1 13 . PHE . 6608 1 14 . CYS . 6608 1 15 . TYR . 6608 1 16 . ARG . 6608 1 17 . LYS . 6608 1 18 . CYS . 6608 1 19 . AAR . 6608 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 6608 1 . ARG 2 2 6608 1 . TRP 3 3 6608 1 . CYS 4 4 6608 1 . PHE 5 5 6608 1 . ARG 6 6 6608 1 . VAL 7 7 6608 1 . CYS 8 8 6608 1 . TYR 9 9 6608 1 . ARG 10 10 6608 1 . GLY 11 11 6608 1 . ARG 12 12 6608 1 . PHE 13 13 6608 1 . CYS 14 14 6608 1 . TYR 15 15 6608 1 . ARG 16 16 6608 1 . LYS 17 17 6608 1 . CYS 18 18 6608 1 . AAR 19 19 6608 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 6608 _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 $antimicrobial_peptide . . . no . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6608 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 6608 _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 $antimicrobial_peptide . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6608 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_AAR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_AAR _Chem_comp.Entry_ID 6608 _Chem_comp.ID AAR _Chem_comp.Provenance . _Chem_comp.Name ARGININEAMIDE _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code AAR _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code R _Chem_comp.Three_letter_code AAR _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 ARG _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 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H16 N5 O' _Chem_comp.Formula_weight 174.224 _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 1ZTO _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 10:52:02 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 C(CC(C(=O)N)N)CNC(=[NH2+])N SMILES 'OpenEye OEToolkits' 1.5.0 6608 AAR C(C[C@@H](C(=O)N)N)CNC(=[NH2+])N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6608 AAR InChI=1S/C6H15N5O/c7-4(5(8)12)2-1-3-11-6(9)10/h4H,1-3,7H2,(H2,8,12)(H4,9,10,11)/p+1/t4-/m0/s1 InChI InChI 1.03 6608 AAR N[C@@H](CCCNC(N)=[NH2+])C(N)=O SMILES_CANONICAL CACTVS 3.341 6608 AAR N[CH](CCCNC(N)=[NH2+])C(N)=O SMILES CACTVS 3.341 6608 AAR O=C(N)C(N)CCCN\C(=[NH2+])N SMILES ACDLabs 10.04 6608 AAR ULEBESPCVWBNIF-BYPYZUCNSA-O InChIKey InChI 1.03 6608 AAR 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 amino{[(4S)-4,5-diamino-5-oxopentyl]amino}methaniminium 'SYSTEMATIC NAME' ACDLabs 10.04 6608 AAR [amino-[[(4S)-4,5-diamino-5-oxo-pentyl]amino]methylidene]azanium 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6608 AAR 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 . . . . 9.933 . 18.644 . -2.763 . 2.354 1.781 -0.290 1 . 6608 AAR CA . CA . . C . . S 0 . . . . no no . . . . 9.817 . 19.139 . -4.170 . 2.295 0.475 0.379 2 . 6608 AAR CB . CB . . C . . N 0 . . . . no no . . . . 9.715 . 17.938 . -5.123 . 1.058 -0.288 -0.100 3 . 6608 AAR CG . CG . . C . . N 0 . . . . no no . . . . 10.540 . 18.213 . -6.386 . -0.204 0.454 0.347 4 . 6608 AAR CD . CD . . C . . N 0 . . . . no no . . . . 9.610 . 18.315 . -7.598 . -1.440 -0.309 -0.132 5 . 6608 AAR NE . NE . . N . . N 0 . . . . no no . . . . 8.828 . 19.584 . -7.520 . -2.648 0.402 0.295 6 . 6608 AAR CZ . CZ . . C . . N 0 . . . . no no . . . . 9.245 . 20.651 . -8.142 . -3.882 -0.096 -0.021 7 . 6608 AAR NH1 . NH1 . . N . . N 0 . . . . no no . . . . 9.011 . 20.795 . -9.416 . -3.986 -1.227 -0.718 8 . 6608 AAR NH2 . NH2 . . N . . N 1 . . . . no no . . . . 9.893 . 21.572 . -7.486 . -4.981 0.549 0.368 9 . 6608 AAR C . C . . C . . N 0 . . . . no no . . . . 8.572 . 20.034 . -4.295 . 3.533 -0.317 0.047 10 . 6608 AAR O . O . . O . . N 0 . . . . no no . . . . 7.653 . 19.737 . -5.035 . 4.195 -0.027 -0.927 11 . 6608 AAR NT . NT . . N . . N 0 . . . . no no . . . . 8.505 . 21.133 . -3.595 . 3.905 -1.346 0.833 12 . 6608 AAR H . H . . H . . N 0 . . . . no no . . . . 9.241 . 18.057 . -2.399 . 2.408 1.597 -1.281 13 . 6608 AAR H2 . H2 . . H . . N 0 . . . . no yes . . . . 10.707 . 17.990 . -2.645 . 1.466 2.232 -0.127 14 . 6608 AAR HA . HA . . H . . N 0 . . . . no no . . . . 10.696 . 19.718 . -4.416 . 2.236 0.622 1.458 15 . 6608 AAR HB2 . HB2 . . H . . N 0 . . . . no no . . . . 8.683 . 17.779 . -5.396 . 1.073 -0.357 -1.187 16 . 6608 AAR HB3 . HB3 . . H . . N 0 . . . . no no . . . . 10.096 . 17.055 . -4.629 . 1.061 -1.290 0.329 17 . 6608 AAR HG2 . HG2 . . H . . N 0 . . . . no no . . . . 11.240 . 17.405 . -6.540 . -0.218 0.524 1.434 18 . 6608 AAR HG3 . HG3 . . H . . N 0 . . . . no no . . . . 11.082 . 19.140 . -6.268 . -0.206 1.456 -0.082 19 . 6608 AAR HD2 . HD2 . . H . . N 0 . . . . no no . . . . 8.933 . 17.474 . -7.605 . -1.425 -0.378 -1.220 20 . 6608 AAR HD3 . HD3 . . H . . N 0 . . . . no no . . . . 10.199 . 18.309 . -8.504 . -1.437 -1.311 0.296 21 . 6608 AAR HE . HE . . H . . N 0 . . . . no no . . . . 8.000 . 19.617 . -6.995 . -2.573 1.225 0.802 22 . 6608 AAR HH11 . HH11 . . H . . N 0 . . . . no no . . . . 8.513 . 20.086 . -9.915 . -3.186 -1.697 -1.001 23 . 6608 AAR HH12 . HH12 . . H . . N 0 . . . . no no . . . . 9.330 . 21.612 . -9.895 . -4.861 -1.580 -0.942 24 . 6608 AAR HH21 . HH21 . . H . . N 0 . . . . no no . . . . 10.069 . 21.458 . -6.508 . -5.856 0.196 0.143 25 . 6608 AAR HH22 . HH22 . . H . . N 0 . . . . no no . . . . 10.215 . 22.392 . -7.958 . -4.905 1.373 0.875 26 . 6608 AAR HNT1 . HNT1 . . H . . N 0 . . . . no no . . . . 9.248 . 21.379 . -2.992 . 3.376 -1.578 1.612 27 . 6608 AAR HNT2 . HNT2 . . H . . N 0 . . . . no no . . . . 7.710 . 21.714 . -3.670 . 4.702 -1.856 0.619 28 . 6608 AAR 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 CA no N 1 . 6608 AAR 2 . SING N H no N 2 . 6608 AAR 3 . SING N H2 no N 3 . 6608 AAR 4 . SING CA CB no N 4 . 6608 AAR 5 . SING CA C no N 5 . 6608 AAR 6 . SING CA HA no N 6 . 6608 AAR 7 . SING CB CG no N 7 . 6608 AAR 8 . SING CB HB2 no N 8 . 6608 AAR 9 . SING CB HB3 no N 9 . 6608 AAR 10 . SING CG CD no N 10 . 6608 AAR 11 . SING CG HG2 no N 11 . 6608 AAR 12 . SING CG HG3 no N 12 . 6608 AAR 13 . SING CD NE no N 13 . 6608 AAR 14 . SING CD HD2 no N 14 . 6608 AAR 15 . SING CD HD3 no N 15 . 6608 AAR 16 . SING NE CZ no N 16 . 6608 AAR 17 . SING NE HE no N 17 . 6608 AAR 18 . SING CZ NH1 no N 18 . 6608 AAR 19 . DOUB CZ NH2 no N 19 . 6608 AAR 20 . SING NH1 HH11 no N 20 . 6608 AAR 21 . SING NH1 HH12 no N 21 . 6608 AAR 22 . SING NH2 HH21 no N 22 . 6608 AAR 23 . SING NH2 HH22 no N 23 . 6608 AAR 24 . DOUB C O no N 24 . 6608 AAR 25 . SING C NT no N 25 . 6608 AAR 26 . SING NT HNT1 no N 26 . 6608 AAR 27 . SING NT HNT2 no N 27 . 6608 AAR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6608 _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 PV5 . 1 . 1 $antimicrobial_peptide . protein 2 . . mM . . . . 6608 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 6608 _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* 3.8 0.2 pH 6608 1 pressure 1 0.2 atm 6608 1 temperature 298 0.2 K 6608 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_500MHz_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 500MHz_spectrometer _NMR_spectrometer.Entry_ID 6608 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 6608 _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 TOCSY no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $500MHz_spectrometer . . . . . . . . . . . . . . . . 6608 1 2 DQF-COSY no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $500MHz_spectrometer . . . . . . . . . . . . . . . . 6608 1 3 NOESY no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $500MHz_spectrometer . . . . . . . . . . . . . . . . 6608 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 6608 _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 . . . 1 $entry_citation . . 1 $entry_citation 6608 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6608 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 . 1 $sample_1 isotropic 6608 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 4.004 0.005 . . . . . . 1 ARG HA . 6608 1 2 . 1 1 1 1 ARG HB2 H 1 1.828 0.005 . 1 . . . . 1 ARG HB2 . 6608 1 3 . 1 1 1 1 ARG HB3 H 1 1.828 0.005 . 1 . . . . 1 ARG HB3 . 6608 1 4 . 1 1 1 1 ARG HG2 H 1 1.447 0.005 . 1 . . . . 1 ARG HG2 . 6608 1 5 . 1 1 1 1 ARG HG3 H 1 1.447 0.005 . 1 . . . . 1 ARG HG3 . 6608 1 6 . 1 1 1 1 ARG HD2 H 1 3.019 0.005 . 1 . . . . 1 ARG HD2 . 6608 1 7 . 1 1 1 1 ARG HD3 H 1 3.019 0.005 . 1 . . . . 1 ARG HD3 . 6608 1 8 . 1 1 1 1 ARG HE H 1 6.883 0.005 . . . . . . 1 ARG HE . 6608 1 9 . 1 1 2 2 ARG H H 1 8.688 0.005 . . . . . . 2 ARG H . 6608 1 10 . 1 1 2 2 ARG HA H 1 4.642 0.005 . . . . . . 2 ARG HA . 6608 1 11 . 1 1 2 2 ARG HB2 H 1 1.704 0.005 . 1 . . . . 2 ARG HB2 . 6608 1 12 . 1 1 2 2 ARG HB3 H 1 1.704 0.005 . 1 . . . . 2 ARG HB3 . 6608 1 13 . 1 1 2 2 ARG HG2 H 1 1.541 0.005 . 2 . . . . 2 ARG HG2 . 6608 1 14 . 1 1 2 2 ARG HG3 H 1 1.593 0.005 . 2 . . . . 2 ARG HG3 . 6608 1 15 . 1 1 2 2 ARG HD2 H 1 3.112 0.005 . 1 . . . . 2 ARG HD2 . 6608 1 16 . 1 1 2 2 ARG HD3 H 1 3.112 0.005 . 1 . . . . 2 ARG HD3 . 6608 1 17 . 1 1 2 2 ARG HE H 1 7.112 0.005 . . . . . . 2 ARG HE . 6608 1 18 . 1 1 3 3 TRP H H 1 8.787 0.005 . . . . . . 3 TRP H . 6608 1 19 . 1 1 3 3 TRP HA H 1 4.852 0.005 . . . . . . 3 TRP HA . 6608 1 20 . 1 1 3 3 TRP HB2 H 1 3.217 0.005 . 2 . . . . 3 TRP HB2 . 6608 1 21 . 1 1 3 3 TRP HB3 H 1 3.297 0.005 . 2 . . . . 3 TRP HB3 . 6608 1 22 . 1 1 3 3 TRP HD1 H 1 7.214 0.005 . . . . . . 3 TRP HD1 . 6608 1 23 . 1 1 3 3 TRP HE1 H 1 10.092 0.005 . . . . . . 3 TRP HE1 . 6608 1 24 . 1 1 3 3 TRP HZ2 H 1 7.405 0.005 . . . . . . 3 TRP HZ2 . 6608 1 25 . 1 1 3 3 TRP HH2 H 1 7.132 0.005 . . . . . . 3 TRP HH2 . 6608 1 26 . 1 1 4 4 CYS H H 1 8.324 0.005 . . . . . . 4 CYS H . 6608 1 27 . 1 1 4 4 CYS HA H 1 5.464 0.005 . . . . . . 4 CYS HA . 6608 1 28 . 1 1 4 4 CYS HB2 H 1 2.550 0.005 . . . . . . 4 CYS HB2 . 6608 1 29 . 1 1 4 4 CYS HB3 H 1 2.958 0.005 . . . . . . 4 CYS HB3 . 6608 1 30 . 1 1 5 5 PHE H H 1 8.752 0.005 . . . . . . 5 PHE H . 6608 1 31 . 1 1 5 5 PHE HA H 1 4.763 0.005 . . . . . . 5 PHE HA . 6608 1 32 . 1 1 5 5 PHE HB2 H 1 2.946 0.005 . 2 . . . . 5 PHE HB2 . 6608 1 33 . 1 1 5 5 PHE HB3 H 1 3.017 0.005 . 2 . . . . 5 PHE HB3 . 6608 1 34 . 1 1 5 5 PHE HD1 H 1 6.876 0.005 . 1 . . . . 5 PHE HD1 . 6608 1 35 . 1 1 5 5 PHE HD2 H 1 6.876 0.005 . 1 . . . . 5 PHE HD2 . 6608 1 36 . 1 1 5 5 PHE HE1 H 1 7.078 0.005 . 1 . . . . 5 PHE HE1 . 6608 1 37 . 1 1 5 5 PHE HE2 H 1 7.078 0.005 . 1 . . . . 5 PHE HE2 . 6608 1 38 . 1 1 5 5 PHE HZ H 1 7.620 0.005 . . . . . . 5 PHE HZ . 6608 1 39 . 1 1 6 6 ARG H H 1 8.572 0.005 . . . . . . 6 ARG H . 6608 1 40 . 1 1 6 6 ARG HA H 1 4.722 0.005 . . . . . . 6 ARG HA . 6608 1 41 . 1 1 6 6 ARG HD2 H 1 3.075 0.005 . 1 . . . . 6 ARG HD2 . 6608 1 42 . 1 1 6 6 ARG HD3 H 1 3.075 0.005 . 1 . . . . 6 ARG HD3 . 6608 1 43 . 1 1 7 7 VAL H H 1 8.812 0.005 . . . . . . 7 VAL H . 6608 1 44 . 1 1 7 7 VAL HA H 1 4.159 0.005 . . . . . . 7 VAL HA . 6608 1 45 . 1 1 7 7 VAL HB H 1 1.368 0.005 . . . . . . 7 VAL HB . 6608 1 46 . 1 1 7 7 VAL HG11 H 1 0.740 0.005 . 2 . . . . 7 VAL HG1 . 6608 1 47 . 1 1 7 7 VAL HG12 H 1 0.740 0.005 . 2 . . . . 7 VAL HG1 . 6608 1 48 . 1 1 7 7 VAL HG13 H 1 0.740 0.005 . 2 . . . . 7 VAL HG1 . 6608 1 49 . 1 1 7 7 VAL HG21 H 1 0.765 0.005 . 2 . . . . 7 VAL HG2 . 6608 1 50 . 1 1 7 7 VAL HG22 H 1 0.765 0.005 . 2 . . . . 7 VAL HG2 . 6608 1 51 . 1 1 7 7 VAL HG23 H 1 0.765 0.005 . 2 . . . . 7 VAL HG2 . 6608 1 52 . 1 1 8 8 CYS H H 1 8.532 0.005 . . . . . . 8 CYS H . 6608 1 53 . 1 1 8 8 CYS HA H 1 5.088 0.005 . . . . . . 8 CYS HA . 6608 1 54 . 1 1 8 8 CYS HB2 H 1 2.759 0.005 . . . . . . 8 CYS HB2 . 6608 1 55 . 1 1 8 8 CYS HB3 H 1 2.923 0.005 . . . . . . 8 CYS HB3 . 6608 1 56 . 1 1 9 9 TYR H H 1 8.915 0.005 . . . . . . 9 TYR H . 6608 1 57 . 1 1 9 9 TYR HA H 1 4.760 0.005 . . . . . . 9 TYR HA . 6608 1 58 . 1 1 9 9 TYR HB2 H 1 2.971 0.005 . 2 . . . . 9 TYR HB2 . 6608 1 59 . 1 1 9 9 TYR HB3 H 1 3.073 0.005 . 2 . . . . 9 TYR HB3 . 6608 1 60 . 1 1 9 9 TYR HD1 H 1 7.177 0.005 . 1 . . . . 9 TYR HD1 . 6608 1 61 . 1 1 9 9 TYR HD2 H 1 7.177 0.005 . 1 . . . . 9 TYR HD2 . 6608 1 62 . 1 1 9 9 TYR HE1 H 1 6.824 0.005 . 1 . . . . 9 TYR HE1 . 6608 1 63 . 1 1 9 9 TYR HE2 H 1 6.824 0.005 . 1 . . . . 9 TYR HE2 . 6608 1 64 . 1 1 10 10 ARG H H 1 8.930 0.005 . . . . . . 10 ARG H . 6608 1 65 . 1 1 10 10 ARG HA H 1 3.898 0.005 . . . . . . 10 ARG HA . 6608 1 66 . 1 1 10 10 ARG HB2 H 1 1.733 0.005 . 2 . . . . 10 ARG HB2 . 6608 1 67 . 1 1 10 10 ARG HB3 H 1 1.887 0.005 . 2 . . . . 10 ARG HB3 . 6608 1 68 . 1 1 10 10 ARG HG2 H 1 1.264 0.005 . 2 . . . . 10 ARG HG2 . 6608 1 69 . 1 1 10 10 ARG HG3 H 1 1.382 0.005 . 2 . . . . 10 ARG HG3 . 6608 1 70 . 1 1 10 10 ARG HD2 H 1 3.104 0.005 . 1 . . . . 10 ARG HD2 . 6608 1 71 . 1 1 10 10 ARG HD3 H 1 3.104 0.005 . 1 . . . . 10 ARG HD3 . 6608 1 72 . 1 1 10 10 ARG HE H 1 7.088 0.005 . . . . . . 10 ARG HE . 6608 1 73 . 1 1 11 11 GLY H H 1 8.500 0.005 . . . . . . 11 GLY H . 6608 1 74 . 1 1 11 11 GLY HA2 H 1 3.596 0.005 . 2 . . . . 11 GLY HA2 . 6608 1 75 . 1 1 11 11 GLY HA3 H 1 4.118 0.005 . 2 . . . . 11 GLY HA3 . 6608 1 76 . 1 1 12 12 ARG H H 1 7.941 0.005 . . . . . . 12 ARG H . 6608 1 77 . 1 1 12 12 ARG HA H 1 4.474 0.005 . . . . . . 12 ARG HA . 6608 1 78 . 1 1 12 12 ARG HB2 H 1 1.605 0.005 . 1 . . . . 12 ARG HB2 . 6608 1 79 . 1 1 12 12 ARG HB3 H 1 1.605 0.005 . 1 . . . . 12 ARG HB3 . 6608 1 80 . 1 1 12 12 ARG HG2 H 1 1.388 0.005 . 1 . . . . 12 ARG HG2 . 6608 1 81 . 1 1 12 12 ARG HG3 H 1 1.388 0.005 . 1 . . . . 12 ARG HG3 . 6608 1 82 . 1 1 12 12 ARG HD2 H 1 3.052 0.005 . 1 . . . . 12 ARG HD2 . 6608 1 83 . 1 1 12 12 ARG HD3 H 1 3.052 0.005 . 1 . . . . 12 ARG HD3 . 6608 1 84 . 1 1 12 12 ARG HE H 1 7.049 0.005 . . . . . . 12 ARG HE . 6608 1 85 . 1 1 13 13 PHE H H 1 8.042 0.005 . . . . . . 13 PHE H . 6608 1 86 . 1 1 13 13 PHE HA H 1 4.702 0.005 . . . . . . 13 PHE HA . 6608 1 87 . 1 1 13 13 PHE HB2 H 1 3.218 0.005 . 1 . . . . 13 PHE HB2 . 6608 1 88 . 1 1 13 13 PHE HB3 H 1 3.218 0.005 . 1 . . . . 13 PHE HB3 . 6608 1 89 . 1 1 13 13 PHE HD1 H 1 7.289 0.005 . 1 . . . . 13 PHE HD1 . 6608 1 90 . 1 1 13 13 PHE HD2 H 1 7.289 0.005 . 1 . . . . 13 PHE HD2 . 6608 1 91 . 1 1 13 13 PHE HE1 H 1 7.341 0.005 . 1 . . . . 13 PHE HE1 . 6608 1 92 . 1 1 13 13 PHE HE2 H 1 7.341 0.005 . 1 . . . . 13 PHE HE2 . 6608 1 93 . 1 1 14 14 CYS H H 1 8.442 0.005 . . . . . . 14 CYS H . 6608 1 94 . 1 1 14 14 CYS HA H 1 5.534 0.005 . . . . . . 14 CYS HA . 6608 1 95 . 1 1 14 14 CYS HB2 H 1 2.581 0.005 . 2 . . . . 14 CYS HB2 . 6608 1 96 . 1 1 14 14 CYS HB3 H 1 3.029 0.005 . 2 . . . . 14 CYS HB3 . 6608 1 97 . 1 1 15 15 TYR H H 1 9.085 0.005 . . . . . . 15 TYR H . 6608 1 98 . 1 1 15 15 TYR HA H 1 4.829 0.005 . . . . . . 15 TYR HA . 6608 1 99 . 1 1 15 15 TYR HB2 H 1 2.971 0.005 . 2 . . . . 15 TYR HB2 . 6608 1 100 . 1 1 15 15 TYR HB3 H 1 3.052 0.005 . 2 . . . . 15 TYR HB3 . 6608 1 101 . 1 1 15 15 TYR HD1 H 1 7.017 0.005 . 1 . . . . 15 TYR HD1 . 6608 1 102 . 1 1 15 15 TYR HD2 H 1 7.017 0.005 . 1 . . . . 15 TYR HD2 . 6608 1 103 . 1 1 15 15 TYR HE1 H 1 6.679 0.005 . 1 . . . . 15 TYR HE1 . 6608 1 104 . 1 1 15 15 TYR HE2 H 1 6.679 0.005 . 1 . . . . 15 TYR HE2 . 6608 1 105 . 1 1 16 16 ARG H H 1 8.557 0.005 . . . . . . 16 ARG H . 6608 1 106 . 1 1 16 16 ARG HA H 1 4.708 0.005 . . . . . . 16 ARG HA . 6608 1 107 . 1 1 17 17 LYS H H 1 8.712 0.005 . . . . . . 17 LYS H . 6608 1 108 . 1 1 17 17 LYS HA H 1 4.489 0.005 . . . . . . 17 LYS HA . 6608 1 109 . 1 1 17 17 LYS HB2 H 1 1.299 0.005 . 2 . . . . 17 LYS HB2 . 6608 1 110 . 1 1 17 17 LYS HB3 H 1 1.402 0.005 . 2 . . . . 17 LYS HB3 . 6608 1 111 . 1 1 18 18 CYS H H 1 8.630 0.005 . . . . . . 18 CYS H . 6608 1 112 . 1 1 18 18 CYS HA H 1 5.406 0.005 . . . . . . 18 CYS HA . 6608 1 113 . 1 1 18 18 CYS HB2 H 1 2.783 0.005 . 2 . . . . 18 CYS HB2 . 6608 1 114 . 1 1 18 18 CYS HB3 H 1 2.936 0.005 . 2 . . . . 18 CYS HB3 . 6608 1 115 . 1 1 19 19 AAR H H 1 8.871 0.005 . . . . . . 19 ARG_NH2 H . 6608 1 116 . 1 1 19 19 AAR HA H 1 4.509 0.005 . . . . . . 19 ARG_NH2 HA . 6608 1 117 . 1 1 19 19 AAR HB2 H 1 1.771 0.005 . 2 . . . . 19 ARG_NH2 HB2 . 6608 1 118 . 1 1 19 19 AAR HB3 H 1 1.933 0.005 . 2 . . . . 19 ARG_NH2 HB3 . 6608 1 119 . 1 1 19 19 AAR HG2 H 1 1.730 0.005 . 1 . . . . 19 ARG_NH2 HG2 . 6608 1 120 . 1 1 19 19 AAR HG3 H 1 1.730 0.005 . 1 . . . . 19 ARG_NH2 HG3 . 6608 1 121 . 1 1 19 19 AAR HD2 H 1 3.194 0.005 . 1 . . . . 19 ARG_NH2 HD2 . 6608 1 122 . 1 1 19 19 AAR HD3 H 1 3.194 0.005 . 1 . . . . 19 ARG_NH2 HD3 . 6608 1 123 . 1 1 19 19 AAR HE H 1 7.189 0.005 . . . . . . 19 ARG_NH2 HE . 6608 1 124 . 1 1 19 19 AAR HT1 H 1 7.304 0.005 . 1 . . . . 19 ARG_NH2 HT1 . 6608 1 125 . 1 1 19 19 AAR HT2 H 1 7.827 0.005 . 1 . . . . 19 ARG_NH2 HT2 . 6608 1 stop_ save_